Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6856. 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 09-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section c \TSBondmodify_TCset_Unidentifieddestination_.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-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(Iso=12) 1.48992 0.00007 0.30516 H(Iso=1) 1.84783 -0.00006 1.31973 C(Iso=12) 1.07277 -1.20603 -0.24384 H(Iso=1) 1.46885 -2.12569 0.20188 H(Iso=1) 1.04175 -1.27761 -1.32903 C(Iso=12) 1.07257 1.20626 -0.24352 H(Iso=1) 0.95424 1.2782 -1.30881 H(Iso=1) 1.38069 2.12589 0.22245 C(Iso=12) -1.48993 -0.00021 -0.30514 H(Iso=1) -1.84778 -0.00038 -1.31973 C(Iso=12) -1.07284 1.20608 0.24353 H(Iso=1) -1.38109 2.12558 -0.22259 H(Iso=1) -0.95461 1.27812 1.30882 C(Iso=12) -1.0725 -1.20623 0.24384 H(Iso=1) -1.04153 -1.27776 1.32903 H(Iso=1) -1.46834 -2.12599 -0.20187 Add virtual bond connecting atoms C11 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.16D+00. The following ModRedundant input section has been read: B 3 14 D B 6 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 estimate D2E/DX2 ! ! R2 R(1,3) 1.3893 estimate D2E/DX2 ! ! R3 R(1,6) 1.3893 estimate D2E/DX2 ! ! R4 R(3,4) 1.096 estimate D2E/DX2 ! ! R5 R(3,5) 1.088 estimate D2E/DX2 ! ! R6 R(3,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.0743 estimate D2E/DX2 ! ! R8 R(6,8) 1.076 estimate D2E/DX2 ! ! R9 R(6,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.0759 estimate D2E/DX2 ! ! R11 R(9,11) 1.3893 estimate D2E/DX2 ! ! R12 R(9,14) 1.3893 estimate D2E/DX2 ! ! R13 R(11,12) 1.076 estimate D2E/DX2 ! ! R14 R(11,13) 1.0742 estimate D2E/DX2 ! ! R15 R(14,15) 1.088 estimate D2E/DX2 ! ! R16 R(14,16) 1.096 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1933 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1955 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.495 estimate D2E/DX2 ! ! A4 A(1,3,4) 117.3374 estimate D2E/DX2 ! ! A5 A(1,3,5) 117.3762 estimate D2E/DX2 ! ! A6 A(1,3,14) 101.8456 estimate D2E/DX2 ! ! A7 A(4,3,5) 111.1443 estimate D2E/DX2 ! ! A8 A(4,3,14) 105.1979 estimate D2E/DX2 ! ! A9 A(5,3,14) 101.1449 estimate D2E/DX2 ! ! A10 A(1,6,7) 118.8727 estimate D2E/DX2 ! ! A11 A(1,6,8) 119.0109 estimate D2E/DX2 ! ! A12 A(1,6,11) 101.8557 estimate D2E/DX2 ! ! A13 A(7,6,8) 113.8134 estimate D2E/DX2 ! ! A14 A(7,6,11) 96.438 estimate D2E/DX2 ! ! A15 A(8,6,11) 100.5707 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.192 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.1942 estimate D2E/DX2 ! ! A18 A(11,9,14) 120.4962 estimate D2E/DX2 ! ! A19 A(6,11,9) 101.8531 estimate D2E/DX2 ! ! A20 A(6,11,12) 100.5677 estimate D2E/DX2 ! ! A21 A(6,11,13) 96.4429 estimate D2E/DX2 ! ! A22 A(9,11,12) 119.0061 estimate D2E/DX2 ! ! A23 A(9,11,13) 118.875 estimate D2E/DX2 ! ! A24 A(12,11,13) 113.8165 estimate D2E/DX2 ! ! A25 A(3,14,9) 101.8482 estimate D2E/DX2 ! ! A26 A(3,14,15) 101.1486 estimate D2E/DX2 ! ! A27 A(3,14,16) 105.195 estimate D2E/DX2 ! ! A28 A(9,14,15) 117.372 estimate D2E/DX2 ! ! A29 A(9,14,16) 117.3401 estimate D2E/DX2 ! ! A30 A(15,14,16) 111.1433 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -22.9826 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -159.4497 estimate D2E/DX2 ! ! D3 D(2,1,3,14) 91.22 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 177.3266 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 40.8595 estimate D2E/DX2 ! ! D6 D(6,1,3,14) -68.4709 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 164.4908 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 18.0813 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -91.2334 estimate D2E/DX2 ! ! D10 D(3,1,6,7) -35.8188 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 177.7717 estimate D2E/DX2 ! ! D12 D(3,1,6,11) 68.457 estimate D2E/DX2 ! ! D13 D(1,3,14,9) 55.0 estimate D2E/DX2 ! ! D14 D(1,3,14,15) -66.3426 estimate D2E/DX2 ! ! D15 D(1,3,14,16) 177.905 estimate D2E/DX2 ! ! D16 D(4,3,14,9) 177.902 estimate D2E/DX2 ! ! D17 D(4,3,14,15) 56.5594 estimate D2E/DX2 ! ! D18 D(4,3,14,16) -59.193 estimate D2E/DX2 ! ! D19 D(5,3,14,9) -66.3449 estimate D2E/DX2 ! ! D20 D(5,3,14,15) 172.3125 estimate D2E/DX2 ! ! D21 D(5,3,14,16) 56.5601 estimate D2E/DX2 ! ! D22 D(1,6,11,9) -54.9624 estimate D2E/DX2 ! ! D23 D(1,6,11,12) -177.8622 estimate D2E/DX2 ! ! D24 D(1,6,11,13) 66.3872 estimate D2E/DX2 ! ! D25 D(7,6,11,9) 66.3839 estimate D2E/DX2 ! ! D26 D(7,6,11,12) -56.5159 estimate D2E/DX2 ! ! D27 D(7,6,11,13) -172.2665 estimate D2E/DX2 ! ! D28 D(8,6,11,9) -177.8694 estimate D2E/DX2 ! ! D29 D(8,6,11,12) 59.2308 estimate D2E/DX2 ! ! D30 D(8,6,11,13) -56.5198 estimate D2E/DX2 ! ! D31 D(10,9,11,6) -91.232 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 18.0753 estimate D2E/DX2 ! ! D33 D(10,9,11,13) 164.487 estimate D2E/DX2 ! ! D34 D(14,9,11,6) 68.454 estimate D2E/DX2 ! ! D35 D(14,9,11,12) 177.7614 estimate D2E/DX2 ! ! D36 D(14,9,11,13) -35.8269 estimate D2E/DX2 ! ! D37 D(10,9,14,3) 91.215 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -159.4503 estimate D2E/DX2 ! ! D39 D(10,9,14,16) -22.987 estimate D2E/DX2 ! ! D40 D(11,9,14,3) -68.4706 estimate D2E/DX2 ! ! D41 D(11,9,14,15) 40.8641 estimate D2E/DX2 ! ! D42 D(11,9,14,16) 177.3274 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489923 0.000069 0.305158 2 1 0 1.847826 -0.000061 1.319732 3 6 0 1.072771 -1.206029 -0.243844 4 1 0 1.468845 -2.125692 0.201879 5 1 0 1.041748 -1.277607 -1.329029 6 6 0 1.072569 1.206265 -0.243523 7 1 0 0.954239 1.278196 -1.308811 8 1 0 1.380691 2.125889 0.222447 9 6 0 -1.489927 -0.000213 -0.305139 10 1 0 -1.847778 -0.000377 -1.319731 11 6 0 -1.072839 1.206085 0.243532 12 1 0 -1.381093 2.125584 -0.222591 13 1 0 -0.954614 1.278125 1.308818 14 6 0 -1.072496 -1.206226 0.243835 15 1 0 -1.041530 -1.277764 1.329033 16 1 0 -1.468340 -2.125994 -0.201865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389277 2.121282 0.000000 4 H 2.128372 2.431363 1.096049 0.000000 5 H 2.122235 3.049233 1.087985 1.801483 0.000000 6 C 1.389296 2.121323 2.412293 3.384871 2.710884 7 H 2.127313 3.056415 2.705471 3.759448 2.557380 8 H 2.130231 2.437604 3.378448 4.252544 3.755761 9 C 3.041705 3.712250 2.832873 3.678187 3.014874 10 H 3.712212 4.541394 3.337774 4.222825 3.159235 11 C 2.833024 3.338156 3.264884 4.190779 3.621208 12 H 3.610965 4.162097 4.137818 5.135725 4.321582 13 H 2.935391 3.080186 3.562593 4.322549 4.180366 14 C 2.832825 3.337764 2.200000 2.702886 2.636100 15 H 3.014868 3.159271 2.636163 2.879486 3.377179 16 H 3.678116 4.222773 2.702840 2.964805 2.879375 6 7 8 9 10 6 C 0.000000 7 H 1.074250 0.000000 8 H 1.076000 1.801442 0.000000 9 C 2.832979 2.935240 3.610970 0.000000 10 H 3.338059 3.079962 4.162010 1.075851 0.000000 11 C 2.200000 2.554215 2.620362 1.389301 2.121289 12 H 2.620314 2.711404 2.797411 2.130181 2.437461 13 H 2.554290 3.239707 2.711560 2.127338 3.056400 14 C 3.264802 3.562403 4.137822 1.389276 2.121291 15 H 3.621152 4.180220 4.321636 2.122195 3.049214 16 H 4.190692 4.322352 5.135711 2.128397 2.431429 11 12 13 14 15 11 C 0.000000 12 H 1.075997 0.000000 13 H 1.074245 1.801468 0.000000 14 C 2.412310 3.378423 2.705565 0.000000 15 H 2.710866 3.755745 2.557446 1.087994 0.000000 16 H 3.384900 4.252523 3.759535 1.096045 1.801475 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489923 0.000069 0.305158 2 1 0 1.847826 -0.000061 1.319732 3 6 0 1.072771 -1.206029 -0.243844 4 1 0 1.468845 -2.125692 0.201879 5 1 0 1.041748 -1.277607 -1.329029 6 6 0 1.072569 1.206265 -0.243523 7 1 0 0.954239 1.278196 -1.308811 8 1 0 1.380691 2.125889 0.222447 9 6 0 -1.489927 -0.000213 -0.305139 10 1 0 -1.847778 -0.000377 -1.319731 11 6 0 -1.072839 1.206085 0.243532 12 1 0 -1.381093 2.125584 -0.222591 13 1 0 -0.954614 1.278125 1.308818 14 6 0 -1.072496 -1.206226 0.243835 15 1 0 -1.041530 -1.277764 1.329033 16 1 0 -1.468340 -2.125994 -0.201865 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5770404 3.5244169 2.2740236 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6956881361 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.20D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724299. 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(RHF) = -231.606711277 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0030 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17629 -11.17562 -11.17305 -11.17239 -11.15600 Alpha occ. eigenvalues -- -11.15596 -1.08593 -1.04124 -0.93490 -0.88092 Alpha occ. eigenvalues -- -0.75458 -0.74512 -0.64855 -0.63178 -0.59469 Alpha occ. eigenvalues -- -0.57241 -0.52079 -0.50660 -0.50095 -0.50015 Alpha occ. eigenvalues -- -0.47313 -0.31420 -0.30024 Alpha virt. eigenvalues -- 0.15270 0.16222 0.28091 0.28840 0.31067 Alpha virt. eigenvalues -- 0.31860 0.32717 0.33145 0.37276 0.38388 Alpha virt. eigenvalues -- 0.38430 0.38580 0.41274 0.52384 0.53947 Alpha virt. eigenvalues -- 0.56735 0.57340 0.86920 0.87790 0.88092 Alpha virt. eigenvalues -- 0.93497 0.99325 1.00359 1.05392 1.06947 Alpha virt. eigenvalues -- 1.07837 1.10256 1.11702 1.14006 1.18863 Alpha virt. eigenvalues -- 1.25703 1.28589 1.29281 1.30540 1.32540 Alpha virt. eigenvalues -- 1.33586 1.37896 1.39066 1.39371 1.42383 Alpha virt. eigenvalues -- 1.42446 1.47710 1.57264 1.58825 1.63337 Alpha virt. eigenvalues -- 1.73073 1.87481 1.94170 2.19890 2.24600 Alpha virt. eigenvalues -- 2.62194 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.276067 0.405048 0.423783 -0.047528 -0.054320 0.443665 2 H 0.405048 0.468245 -0.041933 -0.003165 0.002538 -0.042330 3 C 0.423783 -0.041933 5.282356 0.385644 0.391997 -0.110144 4 H -0.047528 -0.003165 0.385644 0.493182 -0.028718 0.003627 5 H -0.054320 0.002538 0.391997 -0.028718 0.491298 -0.000938 6 C 0.443665 -0.042330 -0.110144 0.003627 -0.000938 5.299360 7 H -0.051317 0.002336 -0.000133 -0.000042 0.002018 0.394158 8 H -0.045972 -0.002363 0.003319 -0.000064 -0.000022 0.387037 9 C -0.031125 -0.000064 -0.033254 0.000348 -0.002749 -0.032045 10 H -0.000064 0.000002 0.000199 -0.000006 0.000126 0.000042 11 C -0.032039 0.000042 -0.016245 0.000122 0.000231 0.096511 12 H 0.000431 -0.000006 0.000119 0.000000 -0.000005 -0.006317 13 H -0.003363 0.000193 0.000281 -0.000006 -0.000001 -0.011047 14 C -0.033258 0.000199 0.125008 -0.005749 -0.009596 -0.016248 15 H -0.002749 0.000126 -0.009595 -0.000047 0.000238 0.000232 16 H 0.000348 -0.000006 -0.005751 0.000059 -0.000047 0.000122 7 8 9 10 11 12 1 C -0.051317 -0.045972 -0.031125 -0.000064 -0.032039 0.000431 2 H 0.002336 -0.002363 -0.000064 0.000002 0.000042 -0.000006 3 C -0.000133 0.003319 -0.033254 0.000199 -0.016245 0.000119 4 H -0.000042 -0.000064 0.000348 -0.000006 0.000122 0.000000 5 H 0.002018 -0.000022 -0.002749 0.000126 0.000231 -0.000005 6 C 0.394158 0.387037 -0.032045 0.000042 0.096511 -0.006317 7 H 0.476134 -0.025796 -0.003364 0.000193 -0.011050 -0.000161 8 H -0.025796 0.478627 0.000431 -0.000006 -0.006316 0.000010 9 C -0.003364 0.000431 5.276076 0.405049 0.443665 -0.045981 10 H 0.000193 -0.000006 0.405049 0.468259 -0.042338 -0.002364 11 C -0.011050 -0.006316 0.443665 -0.042338 5.299362 0.387038 12 H -0.000161 0.000010 -0.045981 -0.002364 0.387038 0.478632 13 H 0.000394 -0.000161 -0.051311 0.002336 0.394155 -0.025792 14 C 0.000281 0.000119 0.423781 -0.041933 -0.110141 0.003320 15 H -0.000001 -0.000005 -0.054328 0.002539 -0.000938 -0.000022 16 H -0.000006 0.000000 -0.047524 -0.003165 0.003627 -0.000064 13 14 15 16 1 C -0.003363 -0.033258 -0.002749 0.000348 2 H 0.000193 0.000199 0.000126 -0.000006 3 C 0.000281 0.125008 -0.009595 -0.005751 4 H -0.000006 -0.005749 -0.000047 0.000059 5 H -0.000001 -0.009596 0.000238 -0.000047 6 C -0.011047 -0.016248 0.000232 0.000122 7 H 0.000394 0.000281 -0.000001 -0.000006 8 H -0.000161 0.000119 -0.000005 0.000000 9 C -0.051311 0.423781 -0.054328 -0.047524 10 H 0.002336 -0.041933 0.002539 -0.003165 11 C 0.394155 -0.110141 -0.000938 0.003627 12 H -0.025792 0.003320 -0.000022 -0.000064 13 H 0.476121 -0.000132 0.002018 -0.000042 14 C -0.000132 5.282365 0.391996 0.385643 15 H 0.002018 0.391996 0.491315 -0.028719 16 H -0.000042 0.385643 -0.028719 0.493180 Mulliken charges: 1 1 C -0.247605 2 H 0.211139 3 C -0.395653 4 H 0.202343 5 H 0.207950 6 C -0.405686 7 H 0.216356 8 H 0.211162 9 C -0.247604 10 H 0.211132 11 C -0.405687 12 H 0.211163 13 H 0.216358 14 C -0.395655 15 H 0.207941 16 H 0.202346 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036466 3 C 0.014640 6 C 0.021832 9 C -0.036472 11 C 0.021834 14 C 0.014632 Electronic spatial extent (au): = 607.1325 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1516 Z= 0.0000 Tot= 0.1516 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8484 YY= -36.2671 ZZ= -36.7598 XY= -0.0008 XZ= 1.3747 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2233 YY= 2.3580 ZZ= 1.8653 XY= -0.0008 XZ= 1.3747 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= 1.4129 ZZZ= 0.0000 XYY= 0.0000 XXY= -1.0125 XXZ= 0.0006 XZZ= -0.0002 YZZ= 0.2490 YYZ= -0.0004 XYZ= 0.3347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -457.4061 YYYY= -313.1591 ZZZZ= -87.2812 XXXY= -0.0077 XXXZ= 12.4652 YYYX= 0.0005 YYYZ= 0.0006 ZZZX= 1.1344 ZZZY= 0.0006 XXYY= -116.6234 XXZZ= -80.0885 YYZZ= -69.2659 XXYZ= 0.0003 YYXZ= 2.7217 ZZXY= -0.0009 N-N= 2.256956881361D+02 E-N=-9.894971342592D+02 KE= 2.309233397533D+02 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 -0.020213940 0.009476329 0.002472809 2 1 0.000060829 0.000308276 -0.000028491 3 6 0.007629490 -0.017246386 -0.003781974 4 1 -0.012109402 0.009527557 -0.001682038 5 1 -0.011865849 0.001599672 0.008879597 6 6 0.003101841 -0.002968949 0.003141062 7 1 -0.005868552 -0.000785791 0.000853525 8 1 -0.002619800 0.000089364 0.000858973 9 6 0.020218045 0.009481204 -0.002481432 10 1 -0.000061420 0.000304016 0.000027247 11 6 -0.003102883 -0.002977712 -0.003152931 12 1 0.002617725 0.000095755 -0.000850512 13 1 0.005872488 -0.000783939 -0.000850801 14 6 -0.007633296 -0.017248598 0.003799635 15 1 0.011871622 0.001597965 -0.008882895 16 1 0.012103102 0.009531238 0.001678228 ------------------------------------------------------------------- Cartesian Forces: Max 0.020218045 RMS 0.007662454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026424593 RMS 0.005140337 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071424 RMS(Int)= 0.00014079 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489292 0.000033 0.305241 2 1 0 1.847240 -0.000160 1.319799 3 6 0 1.071572 -1.205975 -0.243567 4 1 0 1.467384 -2.125709 0.202243 5 1 0 1.040512 -1.277592 -1.328748 6 6 0 1.072457 1.206317 -0.243600 7 1 0 0.954079 1.278222 -1.308884 8 1 0 1.380892 2.125893 0.222258 9 6 0 -1.489296 -0.000249 -0.305221 10 1 0 -1.847192 -0.000476 -1.319798 11 6 0 -1.072727 1.206137 0.243609 12 1 0 -1.381294 2.125589 -0.222402 13 1 0 -0.954454 1.278151 1.308892 14 6 0 -1.071297 -1.206172 0.243558 15 1 0 -1.040294 -1.277749 1.328753 16 1 0 -1.466879 -2.126011 -0.202229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389293 2.121264 0.000000 4 H 2.128349 2.431292 1.096049 0.000000 5 H 2.122180 3.049171 1.087985 1.801515 0.000000 6 C 1.389280 2.121342 2.412292 3.384840 2.710788 7 H 2.127350 3.056464 2.705538 3.759485 2.557352 8 H 2.130239 2.437659 3.378464 4.252529 3.755687 9 C 3.040501 3.711221 2.831187 3.676555 3.013161 10 H 3.711182 4.540517 3.336268 4.221331 3.157521 11 C 2.832389 3.337596 3.263992 4.189878 3.620359 12 H 3.610631 4.161805 4.137187 5.135058 4.320970 13 H 2.934756 3.079559 3.561712 4.321601 4.179576 14 C 2.831139 3.336258 2.197539 2.700399 2.633816 15 H 3.013155 3.157557 2.633879 2.876892 3.375213 16 H 3.676484 4.221279 2.700353 2.962009 2.876781 6 7 8 9 10 6 C 0.000000 7 H 1.074250 0.000000 8 H 1.076000 1.801419 0.000000 9 C 2.832345 2.934605 3.610636 0.000000 10 H 3.337499 3.079335 4.161719 1.075851 0.000000 11 C 2.199816 2.554089 2.620430 1.389284 2.121308 12 H 2.620382 2.711538 2.797748 2.130190 2.437517 13 H 2.554165 3.239637 2.711693 2.127375 3.056448 14 C 3.263910 3.561522 4.137190 1.389292 2.121273 15 H 3.620303 4.179430 4.321024 2.122140 3.049152 16 H 4.189791 4.321403 5.135044 2.128373 2.431357 11 12 13 14 15 11 C 0.000000 12 H 1.075997 0.000000 13 H 1.074245 1.801445 0.000000 14 C 2.412310 3.378438 2.705633 0.000000 15 H 2.710771 3.755671 2.557418 1.087994 0.000000 16 H 3.384869 4.252508 3.759572 1.096045 1.801507 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489292 0.000018 0.305241 2 1 0 1.847240 -0.000175 1.319799 3 6 0 1.071572 -1.205990 -0.243567 4 1 0 1.467385 -2.125724 0.202243 5 1 0 1.040513 -1.277607 -1.328748 6 6 0 1.072457 1.206302 -0.243600 7 1 0 0.954078 1.278207 -1.308884 8 1 0 1.380891 2.125879 0.222258 9 6 0 -1.489296 -0.000265 -0.305221 10 1 0 -1.847192 -0.000492 -1.319798 11 6 0 -1.072728 1.206121 0.243609 12 1 0 -1.381295 2.125572 -0.222402 13 1 0 -0.954454 1.278135 1.308892 14 6 0 -1.071296 -1.206188 0.243558 15 1 0 -1.040293 -1.277765 1.328753 16 1 0 -1.466878 -2.126027 -0.202229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5770977 3.5276663 2.2753580 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7339643512 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.20D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section c\TSBondmodify_TCset_Unidentifieddestination_.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724299. 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(RHF) = -231.606843409 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0030 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 -0.020093970 0.009754585 0.002472192 2 1 0.000058787 0.000318190 -0.000027334 3 6 0.007391499 -0.017386888 -0.003828047 4 1 -0.012075822 0.009531337 -0.001701989 5 1 -0.011799734 0.001589288 0.008873054 6 6 0.003305527 -0.003106287 0.003180877 7 1 -0.005886845 -0.000790325 0.000859168 8 1 -0.002633381 0.000090201 0.000871679 9 6 0.020098020 0.009759430 -0.002480812 10 1 -0.000059375 0.000313932 0.000026088 11 6 -0.003306534 -0.003115100 -0.003192754 12 1 0.002631302 0.000096591 -0.000863215 13 1 0.005890786 -0.000788472 -0.000856442 14 6 -0.007395289 -0.017389058 0.003845712 15 1 0.011805520 0.001587565 -0.008876359 16 1 0.012069509 0.009535011 0.001698182 ------------------------------------------------------------------- Cartesian Forces: Max 0.020098020 RMS 0.007669222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026428115 RMS 0.005135434 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071743 RMS(Int)= 0.00014078 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489290 0.000105 0.305244 2 1 0 1.847234 0.000038 1.319803 3 6 0 1.072660 -1.206082 -0.243918 4 1 0 1.469033 -2.125674 0.201686 5 1 0 1.041582 -1.277622 -1.329103 6 6 0 1.071371 1.206212 -0.243243 7 1 0 0.952999 1.278169 -1.308524 8 1 0 1.379219 2.125884 0.222813 9 6 0 -1.489294 -0.000178 -0.305224 10 1 0 -1.847185 -0.000277 -1.319802 11 6 0 -1.071641 1.206032 0.243252 12 1 0 -1.379621 2.125579 -0.222958 13 1 0 -0.953374 1.278099 1.308532 14 6 0 -1.072385 -1.206279 0.243909 15 1 0 -1.041364 -1.277779 1.329108 16 1 0 -1.468529 -2.125976 -0.201672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389261 2.121300 0.000000 4 H 2.128396 2.431435 1.096049 0.000000 5 H 2.122291 3.049294 1.087985 1.801450 0.000000 6 C 1.389312 2.121304 2.412294 3.384902 2.710979 7 H 2.127276 3.056367 2.705404 3.759412 2.557409 8 H 2.130222 2.437549 3.378433 4.252559 3.755834 9 C 3.040499 3.711217 2.832238 3.677825 3.014221 10 H 3.711178 4.540512 3.337212 4.222505 3.158587 11 C 2.831337 3.336647 3.263993 4.190110 3.620297 12 H 3.609333 4.160604 4.136917 5.135008 4.320597 13 H 2.933677 3.078468 3.561750 4.321902 4.179555 14 C 2.832190 3.337203 2.199816 2.702938 2.635965 15 H 3.014215 3.158623 2.636028 2.879601 3.377092 16 H 3.677754 4.222452 2.702892 2.965125 2.879490 6 7 8 9 10 6 C 0.000000 7 H 1.074250 0.000000 8 H 1.076000 1.801465 0.000000 9 C 2.831293 2.933526 3.609339 0.000000 10 H 3.336550 3.078244 4.160517 1.075851 0.000000 11 C 2.197539 2.551936 2.617873 1.389317 2.121270 12 H 2.617825 2.708814 2.794621 2.130173 2.437406 13 H 2.552012 3.237783 2.708969 2.127301 3.056352 14 C 3.263911 3.561560 4.136921 1.389260 2.121309 15 H 3.620241 4.179409 4.320651 2.122251 3.049276 16 H 4.190023 4.321704 5.134994 2.128421 2.431500 11 12 13 14 15 11 C 0.000000 12 H 1.075997 0.000000 13 H 1.074245 1.801491 0.000000 14 C 2.412311 3.378408 2.705498 0.000000 15 H 2.710962 3.755818 2.557474 1.087994 0.000000 16 H 3.384931 4.252538 3.759498 1.096045 1.801442 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489290 0.000121 0.305244 2 1 0 1.847234 0.000055 1.319803 3 6 0 1.072660 -1.206066 -0.243918 4 1 0 1.469034 -2.125658 0.201686 5 1 0 1.041583 -1.277606 -1.329103 6 6 0 1.071370 1.206228 -0.243243 7 1 0 0.952998 1.278185 -1.308524 8 1 0 1.379218 2.125900 0.222813 9 6 0 -1.489294 -0.000163 -0.305224 10 1 0 -1.847185 -0.000263 -1.319802 11 6 0 -1.071642 1.206047 0.243252 12 1 0 -1.379622 2.125594 -0.222958 13 1 0 -0.953374 1.278114 1.308532 14 6 0 -1.072384 -1.206265 0.243909 15 1 0 -1.041364 -1.277764 1.329108 16 1 0 -1.468528 -2.125962 -0.201672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5771116 3.5276482 2.2753549 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7342836892 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.20D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section c\TSBondmodify_TCset_Unidentifieddestination_.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724299. 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(RHF) = -231.606795137 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0030 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 -0.020099997 0.009201877 0.002469322 2 1 0.000057370 0.000298436 -0.000026751 3 6 0.007835834 -0.017104424 -0.003744472 4 1 -0.012124178 0.009525133 -0.001665691 5 1 -0.011883934 0.001604695 0.008884025 6 6 0.002895044 -0.002841212 0.003081623 7 1 -0.005789421 -0.000773745 0.000840277 8 1 -0.002581542 0.000089327 0.000840011 9 6 0.020104151 0.009206732 -0.002477948 10 1 -0.000057963 0.000294174 0.000025508 11 6 -0.002896114 -0.002849926 -0.003093475 12 1 0.002579466 0.000095714 -0.000831555 13 1 0.005793363 -0.000771906 -0.000837562 14 6 -0.007839664 -0.017106684 0.003762132 15 1 0.011889702 0.001602993 -0.008887323 16 1 0.012117884 0.009528817 0.001661881 ------------------------------------------------------------------- Cartesian Forces: Max 0.020104151 RMS 0.007622986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026270249 RMS 0.005119143 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 -- first step. ITU= 0 Eigenvalues --- -0.05751 0.00759 0.01335 0.01700 0.02297 Eigenvalues --- 0.02362 0.03495 0.04398 0.05799 0.05929 Eigenvalues --- 0.06042 0.06354 0.07060 0.07069 0.07268 Eigenvalues --- 0.07533 0.07769 0.07990 0.08195 0.08400 Eigenvalues --- 0.08901 0.09312 0.11649 0.14451 0.14742 Eigenvalues --- 0.15102 0.16947 0.22054 0.34123 0.34123 Eigenvalues --- 0.35046 0.35047 0.36482 0.36483 0.36500 Eigenvalues --- 0.36500 0.36698 0.36699 0.43607 0.46804 Eigenvalues --- 0.47443 0.47468 Eigenvectors required to have negative eigenvalues: R6 R9 A6 A25 A12 1 -0.65122 0.60007 0.11607 0.11606 -0.10994 A19 R2 R12 R3 R11 1 -0.10993 0.09619 0.09619 -0.09188 -0.09188 RFO step: Lambda0=1.063772038D-03 Lambda=-2.13112565D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.577 Iteration 1 RMS(Cart)= 0.04611021 RMS(Int)= 0.00457211 Iteration 2 RMS(Cart)= 0.00634642 RMS(Int)= 0.00024464 Iteration 3 RMS(Cart)= 0.00000813 RMS(Int)= 0.00024460 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 -0.00001 0.00000 0.00009 0.00009 2.03315 R2 2.62535 0.00354 0.00000 -0.00123 -0.00126 2.62409 R3 2.62539 -0.00649 0.00000 0.00315 0.00318 2.62857 R4 2.07123 -0.01305 0.00000 -0.02043 -0.02043 2.05080 R5 2.05599 -0.00862 0.00000 -0.01347 -0.01347 2.04253 R6 4.15740 -0.02642 0.00000 -0.15268 -0.15270 4.00469 R7 2.03004 -0.00025 0.00000 0.00010 0.00010 2.03014 R8 2.03334 -0.00030 0.00000 0.00013 0.00013 2.03347 R9 4.15740 -0.01679 0.00000 -0.24412 -0.24409 3.91330 R10 2.03306 -0.00001 0.00000 0.00009 0.00009 2.03315 R11 2.62540 -0.00649 0.00000 0.00315 0.00318 2.62858 R12 2.62535 0.00354 0.00000 -0.00123 -0.00126 2.62409 R13 2.03334 -0.00030 0.00000 0.00013 0.00013 2.03347 R14 2.03003 -0.00025 0.00000 0.00011 0.00011 2.03014 R15 2.05601 -0.00863 0.00000 -0.01347 -0.01347 2.04254 R16 2.07122 -0.01305 0.00000 -0.02042 -0.02042 2.05080 A1 2.06286 -0.00095 0.00000 0.00022 0.00023 2.06309 A2 2.06290 -0.00093 0.00000 -0.00088 -0.00085 2.06205 A3 2.10303 0.00279 0.00000 0.00147 0.00143 2.10446 A4 2.04792 0.00427 0.00000 0.01497 0.01445 2.06238 A5 2.04860 0.00212 0.00000 0.01750 0.01674 2.06534 A6 1.77754 -0.00140 0.00000 -0.01059 -0.01055 1.76699 A7 1.93983 0.00254 0.00000 0.01697 0.01583 1.95566 A8 1.83605 -0.00568 0.00000 -0.02275 -0.02265 1.81340 A9 1.76531 -0.00566 0.00000 -0.03673 -0.03659 1.72872 A10 2.07472 0.00089 0.00000 -0.00183 -0.00183 2.07289 A11 2.07713 0.00165 0.00000 -0.00063 -0.00065 2.07648 A12 1.77772 -0.00195 0.00000 0.00714 0.00716 1.78488 A13 1.98642 0.00058 0.00000 -0.00050 -0.00050 1.98592 A14 1.68316 -0.00275 0.00000 0.00254 0.00251 1.68567 A15 1.75529 -0.00092 0.00000 -0.00470 -0.00467 1.75062 A16 2.06284 -0.00093 0.00000 -0.00086 -0.00083 2.06201 A17 2.06288 -0.00095 0.00000 0.00021 0.00022 2.06310 A18 2.10305 0.00279 0.00000 0.00146 0.00142 2.10447 A19 1.77767 -0.00194 0.00000 0.00716 0.00718 1.78485 A20 1.75524 -0.00092 0.00000 -0.00469 -0.00467 1.75057 A21 1.68325 -0.00275 0.00000 0.00252 0.00249 1.68573 A22 2.07705 0.00165 0.00000 -0.00060 -0.00062 2.07643 A23 2.07476 0.00088 0.00000 -0.00184 -0.00184 2.07292 A24 1.98647 0.00058 0.00000 -0.00052 -0.00051 1.98596 A25 1.77759 -0.00141 0.00000 -0.01061 -0.01056 1.76702 A26 1.76538 -0.00567 0.00000 -0.03675 -0.03661 1.72877 A27 1.83600 -0.00567 0.00000 -0.02273 -0.02264 1.81336 A28 2.04853 0.00213 0.00000 0.01753 0.01678 2.06530 A29 2.04797 0.00427 0.00000 0.01496 0.01443 2.06241 A30 1.93982 0.00254 0.00000 0.01697 0.01583 1.95565 D1 -0.40112 0.00569 0.00000 0.03175 0.03202 -0.36910 D2 -2.78292 -0.00697 0.00000 -0.03948 -0.03983 -2.82275 D3 1.59209 -0.00017 0.00000 0.00398 0.00400 1.59608 D4 3.09493 0.00304 0.00000 0.02939 0.02968 3.12461 D5 0.71313 -0.00961 0.00000 -0.04184 -0.04218 0.67095 D6 -1.19504 -0.00282 0.00000 0.00163 0.00165 -1.19339 D7 2.87091 0.00274 0.00000 -0.00236 -0.00237 2.86853 D8 0.31558 -0.00316 0.00000 0.00321 0.00321 0.31879 D9 -1.59232 -0.00144 0.00000 0.00447 0.00443 -1.58789 D10 -0.62516 0.00539 0.00000 0.00021 0.00019 -0.62497 D11 3.10270 -0.00052 0.00000 0.00579 0.00577 3.10847 D12 1.19480 0.00120 0.00000 0.00704 0.00699 1.20179 D13 0.95993 -0.00232 0.00000 -0.00055 -0.00048 0.95945 D14 -1.15790 -0.00205 0.00000 -0.00232 -0.00224 -1.16013 D15 3.10503 -0.00060 0.00000 0.00166 0.00158 3.10661 D16 3.10498 -0.00059 0.00000 0.00168 0.00161 3.10658 D17 0.98715 -0.00032 0.00000 -0.00008 -0.00015 0.98700 D18 -1.03311 0.00113 0.00000 0.00390 0.00367 -1.02944 D19 -1.15794 -0.00204 0.00000 -0.00230 -0.00222 -1.16015 D20 3.00742 -0.00177 0.00000 -0.00407 -0.00397 3.00345 D21 0.98716 -0.00032 0.00000 -0.00009 -0.00015 0.98701 D22 -0.95927 0.00111 0.00000 -0.00011 -0.00015 -0.95942 D23 -3.10428 0.00036 0.00000 -0.00028 -0.00030 -3.10458 D24 1.15868 0.00067 0.00000 0.00061 0.00059 1.15927 D25 1.15862 0.00067 0.00000 0.00062 0.00061 1.15923 D26 -0.98639 -0.00008 0.00000 0.00046 0.00046 -0.98593 D27 -3.00662 0.00023 0.00000 0.00134 0.00135 -3.00527 D28 -3.10441 0.00036 0.00000 -0.00024 -0.00026 -3.10467 D29 1.03377 -0.00039 0.00000 -0.00041 -0.00041 1.03336 D30 -0.98646 -0.00007 0.00000 0.00048 0.00048 -0.98597 D31 -1.59230 -0.00144 0.00000 0.00447 0.00443 -1.58787 D32 0.31547 -0.00316 0.00000 0.00325 0.00324 0.31871 D33 2.87084 0.00274 0.00000 -0.00234 -0.00235 2.86849 D34 1.19475 0.00120 0.00000 0.00706 0.00701 1.20176 D35 3.10252 -0.00051 0.00000 0.00584 0.00582 3.10834 D36 -0.62530 0.00539 0.00000 0.00025 0.00023 -0.62507 D37 1.59200 -0.00017 0.00000 0.00400 0.00402 1.59602 D38 -2.78293 -0.00697 0.00000 -0.03948 -0.03983 -2.82276 D39 -0.40120 0.00569 0.00000 0.03177 0.03204 -0.36915 D40 -1.19504 -0.00282 0.00000 0.00162 0.00165 -1.19339 D41 0.71321 -0.00962 0.00000 -0.04186 -0.04220 0.67101 D42 3.09495 0.00304 0.00000 0.02939 0.02967 3.12462 Item Value Threshold Converged? Maximum Force 0.026424 0.000450 NO RMS Force 0.005140 0.000300 NO Maximum Displacement 0.155454 0.001800 NO RMS Displacement 0.050586 0.001200 NO Predicted change in Energy=-9.328921D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437419 0.000633 0.314140 2 1 0 1.796726 0.001531 1.328267 3 6 0 1.032721 -1.207641 -0.237704 4 1 0 1.403212 -2.124561 0.209215 5 1 0 0.959498 -1.281329 -1.313559 6 6 0 1.009117 1.206394 -0.231315 7 1 0 0.891271 1.279036 -1.296663 8 1 0 1.313455 2.126966 0.235425 9 6 0 -1.437422 0.000350 -0.314132 10 1 0 -1.796689 0.001194 -1.328274 11 6 0 -1.009378 1.206215 0.231309 12 1 0 -1.313858 2.126682 -0.235545 13 1 0 -0.891614 1.278950 1.296658 14 6 0 -1.032458 -1.207836 0.237705 15 1 0 -0.959267 -1.281485 1.313571 16 1 0 -1.402736 -2.124849 -0.209195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075898 0.000000 3 C 1.388609 2.120865 0.000000 4 H 2.128057 2.434625 1.085239 0.000000 5 H 2.126321 3.053839 1.080859 1.796320 0.000000 6 C 1.390979 2.122337 2.414158 3.382992 2.713389 7 H 2.127741 3.056489 2.706467 3.756891 2.561330 8 H 2.131398 2.438304 3.379684 4.252556 3.760468 9 C 2.942692 3.627284 2.750762 3.585853 2.895994 10 H 3.627255 4.468764 3.264382 4.137884 3.040008 11 C 2.728938 3.244812 3.196379 4.112803 3.528593 12 H 3.520194 4.078910 4.077272 5.064914 4.236131 13 H 2.832636 2.976571 3.498637 4.246486 4.098155 14 C 2.750732 3.264380 2.119193 2.602631 2.525809 15 H 2.895996 3.040041 2.525851 2.740746 3.253225 16 H 3.585810 4.137855 2.602602 2.836973 2.740674 6 7 8 9 10 6 C 0.000000 7 H 1.074306 0.000000 8 H 1.076068 1.801255 0.000000 9 C 2.728911 2.832529 3.520204 0.000000 10 H 3.244746 2.976409 4.078855 1.075899 0.000000 11 C 2.070832 2.439769 2.498670 1.390984 2.122318 12 H 2.498632 2.589802 2.669192 2.131368 2.438212 13 H 2.439824 3.147061 2.589918 2.127761 3.056483 14 C 3.196328 3.498508 4.077281 1.388609 2.120872 15 H 3.528562 4.098059 4.236178 2.126299 3.053832 16 H 4.112749 4.246351 5.064910 2.128071 2.434666 11 12 13 14 15 11 C 0.000000 12 H 1.076067 0.000000 13 H 1.074303 1.801273 0.000000 14 C 2.414170 3.379669 2.706533 0.000000 15 H 2.713384 3.760465 2.561384 1.080864 0.000000 16 H 3.383011 4.252542 3.756952 1.085237 1.796314 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.442009 0.000843 0.292349 2 1 0 1.816625 0.001743 1.300922 3 6 0 1.029015 -1.207432 -0.253309 4 1 0 1.406236 -2.124350 0.187949 5 1 0 0.939517 -1.281119 -1.327933 6 6 0 1.005491 1.206602 -0.246557 7 1 0 0.871533 1.279246 -1.310000 8 1 0 1.316851 2.127176 0.215525 9 6 0 -1.442012 0.000538 -0.292338 10 1 0 -1.816588 0.001382 -1.300926 11 6 0 -1.005771 1.206406 0.246564 12 1 0 -1.317290 2.126871 -0.215625 13 1 0 -0.871896 1.279139 1.310009 14 6 0 -1.028732 -1.207646 0.253304 15 1 0 -0.939265 -1.281296 1.327938 16 1 0 -1.405724 -2.124661 -0.187943 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5783576 3.8094271 2.3862122 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0649845749 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.17D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section c\TSBondmodify_TCset_Unidentifieddestination_.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000000 -0.006147 -0.000004 Ang= -0.70 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724467. 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(RHF) = -231.615962853 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0023 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 -0.009086295 0.000038434 0.000767898 2 1 0.000015040 0.000072597 -0.000051463 3 6 0.007722502 -0.005986639 -0.001247862 4 1 -0.007337356 0.004465270 0.000471694 5 1 -0.007485514 0.001551666 0.004653752 6 6 -0.003143242 0.000221891 0.001209939 7 1 -0.001762248 -0.000314871 0.000205923 8 1 -0.000595691 -0.000047927 0.000189385 9 6 0.009090882 0.000042835 -0.000772442 10 1 -0.000015290 0.000069645 0.000051560 11 6 0.003141532 0.000216733 -0.001218656 12 1 0.000593878 -0.000044522 -0.000183442 13 1 0.001765409 -0.000314334 -0.000204756 14 6 -0.007726598 -0.005989361 0.001258817 15 1 0.007488968 0.001551221 -0.004656385 16 1 0.007334022 0.004467362 -0.000473960 ------------------------------------------------------------------- Cartesian Forces: Max 0.009090882 RMS 0.003815868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013403509 RMS 0.002672327 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 --- -0.06075 0.00793 0.01532 0.01962 0.02296 Eigenvalues --- 0.02365 0.03475 0.04423 0.05910 0.05973 Eigenvalues --- 0.06287 0.06338 0.06893 0.07070 0.07147 Eigenvalues --- 0.07631 0.07741 0.07786 0.08026 0.08497 Eigenvalues --- 0.09163 0.09285 0.11577 0.14492 0.14755 Eigenvalues --- 0.15118 0.16951 0.22056 0.34108 0.34123 Eigenvalues --- 0.35031 0.35046 0.36482 0.36483 0.36500 Eigenvalues --- 0.36500 0.36698 0.36699 0.43354 0.46932 Eigenvalues --- 0.47443 0.47472 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A12 1 -0.62231 0.61835 -0.11247 -0.11247 0.10972 A19 R2 R12 R3 R11 1 0.10971 -0.09970 -0.09970 0.09412 0.09412 RFO step: Lambda0=4.202413969D-06 Lambda=-7.69178788D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.897 Iteration 1 RMS(Cart)= 0.05064952 RMS(Int)= 0.00192490 Iteration 2 RMS(Cart)= 0.00254995 RMS(Int)= 0.00035502 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00035502 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03315 -0.00004 0.00000 -0.00011 -0.00011 2.03304 R2 2.62409 -0.00155 0.00000 -0.00337 -0.00337 2.62072 R3 2.62857 -0.00102 0.00000 0.00183 0.00182 2.63039 R4 2.05080 -0.00608 0.00000 -0.01564 -0.01564 2.03516 R5 2.04253 -0.00423 0.00000 -0.01115 -0.01115 2.03138 R6 4.00469 -0.01340 0.00000 -0.21773 -0.21779 3.78691 R7 2.03014 -0.00003 0.00000 0.00025 0.00025 2.03039 R8 2.03347 -0.00013 0.00000 0.00021 0.00021 2.03369 R9 3.91330 -0.00911 0.00000 -0.17575 -0.17570 3.73761 R10 2.03315 -0.00004 0.00000 -0.00011 -0.00011 2.03304 R11 2.62858 -0.00102 0.00000 0.00182 0.00182 2.63040 R12 2.62409 -0.00155 0.00000 -0.00337 -0.00337 2.62072 R13 2.03347 -0.00013 0.00000 0.00021 0.00021 2.03369 R14 2.03014 -0.00003 0.00000 0.00025 0.00025 2.03039 R15 2.04254 -0.00423 0.00000 -0.01116 -0.01116 2.03138 R16 2.05080 -0.00608 0.00000 -0.01564 -0.01564 2.03516 A1 2.06309 -0.00033 0.00000 0.00092 0.00094 2.06403 A2 2.06205 -0.00035 0.00000 0.00124 0.00123 2.06328 A3 2.10446 0.00100 0.00000 -0.00582 -0.00591 2.09855 A4 2.06238 0.00201 0.00000 0.01287 0.01247 2.07484 A5 2.06534 0.00118 0.00000 0.00956 0.00915 2.07449 A6 1.76699 -0.00002 0.00000 0.01165 0.01176 1.77875 A7 1.95566 0.00189 0.00000 0.02686 0.02492 1.98059 A8 1.81340 -0.00371 0.00000 -0.04399 -0.04397 1.76942 A9 1.72872 -0.00429 0.00000 -0.04590 -0.04601 1.68272 A10 2.07289 0.00025 0.00000 -0.00321 -0.00328 2.06961 A11 2.07648 0.00057 0.00000 -0.00437 -0.00439 2.07210 A12 1.78488 -0.00109 0.00000 0.00137 0.00136 1.78624 A13 1.98592 0.00014 0.00000 -0.00290 -0.00299 1.98293 A14 1.68567 -0.00054 0.00000 0.00925 0.00928 1.69495 A15 1.75062 -0.00007 0.00000 0.00827 0.00826 1.75888 A16 2.06201 -0.00035 0.00000 0.00127 0.00126 2.06327 A17 2.06310 -0.00033 0.00000 0.00091 0.00093 2.06404 A18 2.10447 0.00100 0.00000 -0.00583 -0.00592 2.09855 A19 1.78485 -0.00109 0.00000 0.00139 0.00139 1.78624 A20 1.75057 -0.00007 0.00000 0.00829 0.00829 1.75886 A21 1.68573 -0.00054 0.00000 0.00921 0.00924 1.69497 A22 2.07643 0.00057 0.00000 -0.00433 -0.00435 2.07208 A23 2.07292 0.00025 0.00000 -0.00323 -0.00330 2.06962 A24 1.98596 0.00014 0.00000 -0.00292 -0.00302 1.98294 A25 1.76702 -0.00002 0.00000 0.01163 0.01174 1.77876 A26 1.72877 -0.00430 0.00000 -0.04593 -0.04604 1.68273 A27 1.81336 -0.00371 0.00000 -0.04397 -0.04395 1.76942 A28 2.06530 0.00118 0.00000 0.00959 0.00918 2.07448 A29 2.06241 0.00201 0.00000 0.01285 0.01245 2.07485 A30 1.95565 0.00189 0.00000 0.02687 0.02493 1.98058 D1 -0.36910 0.00392 0.00000 0.03836 0.03862 -0.33047 D2 -2.82275 -0.00443 0.00000 -0.04582 -0.04607 -2.86883 D3 1.59608 0.00028 0.00000 -0.00177 -0.00171 1.59437 D4 3.12461 0.00297 0.00000 0.04968 0.04995 -3.10862 D5 0.67095 -0.00538 0.00000 -0.03451 -0.03474 0.63621 D6 -1.19339 -0.00067 0.00000 0.00954 0.00962 -1.18378 D7 2.86853 0.00088 0.00000 -0.01013 -0.01009 2.85845 D8 0.31879 -0.00092 0.00000 0.00977 0.00977 0.32855 D9 -1.58789 -0.00036 0.00000 0.00063 0.00067 -1.58722 D10 -0.62497 0.00183 0.00000 -0.02150 -0.02147 -0.64644 D11 3.10847 0.00004 0.00000 -0.00160 -0.00162 3.10686 D12 1.20179 0.00060 0.00000 -0.01073 -0.01071 1.19108 D13 0.95945 -0.00091 0.00000 -0.00084 -0.00084 0.95861 D14 -1.16013 -0.00075 0.00000 0.00053 0.00097 -1.15917 D15 3.10661 -0.00018 0.00000 0.00078 0.00036 3.10697 D16 3.10658 -0.00018 0.00000 0.00081 0.00038 3.10696 D17 0.98700 -0.00001 0.00000 0.00218 0.00219 0.98919 D18 -1.02944 0.00055 0.00000 0.00244 0.00158 -1.02786 D19 -1.16015 -0.00075 0.00000 0.00055 0.00098 -1.15917 D20 3.00345 -0.00058 0.00000 0.00192 0.00279 3.00623 D21 0.98701 -0.00001 0.00000 0.00218 0.00218 0.98919 D22 -0.95942 0.00040 0.00000 -0.00320 -0.00316 -0.96258 D23 -3.10458 0.00019 0.00000 -0.00213 -0.00209 -3.10667 D24 1.15927 0.00020 0.00000 -0.00325 -0.00324 1.15603 D25 1.15923 0.00020 0.00000 -0.00322 -0.00321 1.15602 D26 -0.98593 -0.00001 0.00000 -0.00214 -0.00214 -0.98807 D27 -3.00527 0.00000 0.00000 -0.00327 -0.00328 -3.00855 D28 -3.10467 0.00020 0.00000 -0.00207 -0.00203 -3.10670 D29 1.03336 -0.00001 0.00000 -0.00099 -0.00096 1.03240 D30 -0.98597 -0.00001 0.00000 -0.00211 -0.00211 -0.98808 D31 -1.58787 -0.00036 0.00000 0.00062 0.00066 -1.58721 D32 0.31871 -0.00092 0.00000 0.00982 0.00982 0.32853 D33 2.86849 0.00088 0.00000 -0.01010 -0.01006 2.85843 D34 1.20176 0.00060 0.00000 -0.01071 -0.01069 1.19107 D35 3.10834 0.00004 0.00000 -0.00151 -0.00153 3.10681 D36 -0.62507 0.00184 0.00000 -0.02143 -0.02140 -0.64647 D37 1.59602 0.00028 0.00000 -0.00173 -0.00167 1.59435 D38 -2.82276 -0.00443 0.00000 -0.04582 -0.04607 -2.86883 D39 -0.36915 0.00392 0.00000 0.03840 0.03866 -0.33049 D40 -1.19339 -0.00067 0.00000 0.00954 0.00962 -1.18377 D41 0.67101 -0.00538 0.00000 -0.03454 -0.03478 0.63623 D42 3.12462 0.00297 0.00000 0.04967 0.04995 -3.10862 Item Value Threshold Converged? Maximum Force 0.013404 0.000450 NO RMS Force 0.002672 0.000300 NO Maximum Displacement 0.195997 0.001800 NO RMS Displacement 0.052895 0.001200 NO Predicted change in Energy=-4.216908D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.395517 -0.000306 0.322245 2 1 0 1.757920 0.001018 1.335206 3 6 0 0.976788 -1.204395 -0.223766 4 1 0 1.299939 -2.123757 0.234702 5 1 0 0.855798 -1.276659 -1.289447 6 6 0 0.963189 1.204937 -0.223641 7 1 0 0.852227 1.275777 -1.289981 8 1 0 1.277098 2.124430 0.239131 9 6 0 -1.395519 -0.000593 -0.322251 10 1 0 -1.757908 0.000647 -1.335217 11 6 0 -0.963435 1.204751 0.223611 12 1 0 -1.277513 2.124162 -0.239210 13 1 0 -0.852510 1.275651 1.289950 14 6 0 -0.976542 -1.204586 0.223779 15 1 0 -0.855550 -1.276804 1.289462 16 1 0 -1.299503 -2.124025 -0.234670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075838 0.000000 3 C 1.386828 2.119807 0.000000 4 H 2.127403 2.436292 1.076962 0.000000 5 H 2.125541 3.055337 1.074958 1.799407 0.000000 6 C 1.391945 2.123917 2.409370 3.376934 2.702924 7 H 2.126693 3.055634 2.702514 3.752591 2.552439 8 H 2.129656 2.437509 3.374246 4.248251 3.752526 9 C 2.864481 3.562491 2.662081 3.476135 2.762651 10 H 3.562480 4.414998 3.188418 4.040813 2.909479 11 C 2.650763 3.176538 3.125476 4.025165 3.428754 12 H 3.460301 4.024970 4.020124 4.991259 4.149650 13 H 2.760099 2.905355 3.433409 4.159635 4.010723 14 C 2.662076 3.188422 2.003945 2.455069 2.377502 15 H 2.762654 2.909493 2.377513 2.544795 3.095075 16 H 3.476128 4.040811 2.455064 2.641479 2.544780 6 7 8 9 10 6 C 0.000000 7 H 1.074435 0.000000 8 H 1.076180 1.799697 0.000000 9 C 2.650760 2.760069 3.460311 0.000000 10 H 3.176520 2.905306 4.024958 1.075838 0.000000 11 C 1.977856 2.364875 2.421991 1.391947 2.123911 12 H 2.421975 2.521838 2.599010 2.129648 2.437483 13 H 2.364894 3.092277 2.521880 2.126699 3.055631 14 C 3.125467 3.433375 4.020134 1.386827 2.119808 15 H 3.428751 4.010698 4.149672 2.125536 3.055335 16 H 4.025157 4.159601 4.991266 2.127406 2.436303 11 12 13 14 15 11 C 0.000000 12 H 1.076180 0.000000 13 H 1.074435 1.799703 0.000000 14 C 2.409373 3.374241 2.702533 0.000000 15 H 2.702924 3.752527 2.552457 1.074959 0.000000 16 H 3.376939 4.248246 3.752608 1.076962 1.799405 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405870 -0.000360 0.273575 2 1 0 1.803245 0.000939 1.273334 3 6 0 0.968368 -1.204424 -0.257568 4 1 0 1.307207 -2.123805 0.189392 5 1 0 0.810426 -1.276675 -1.318402 6 6 0 0.954896 1.204908 -0.256955 7 1 0 0.806960 1.275762 -1.318796 8 1 0 1.284737 2.124383 0.194637 9 6 0 -1.405871 -0.000508 -0.273571 10 1 0 -1.803232 0.000757 -1.273337 11 6 0 -0.955027 1.204811 0.256958 12 1 0 -1.284950 2.124240 -0.194667 13 1 0 -0.807121 1.275697 1.318800 14 6 0 -0.968236 -1.204526 0.257566 15 1 0 -0.810298 -1.276758 1.318403 16 1 0 -1.306972 -2.123946 -0.189392 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6029969 4.1025777 2.4991761 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.5911469042 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section c\TSBondmodify_TCset_Unidentifieddestination_.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.000001 -0.008314 0.000028 Ang= -0.95 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724663. 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(RHF) = -231.619211509 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0015 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 0.001434118 -0.001523985 0.000626820 2 1 0.000064454 0.000043398 -0.000039201 3 6 0.005327441 -0.001137728 -0.002030084 4 1 -0.001155982 0.000334349 0.000315225 5 1 -0.000085804 0.000197297 0.000443989 6 6 -0.001116652 0.001807273 -0.000446130 7 1 0.000644163 0.000149238 -0.000223989 8 1 0.000465283 0.000130839 -0.000207851 9 6 -0.001432029 -0.001522392 -0.000627963 10 1 -0.000064698 0.000042453 0.000039258 11 6 0.001115370 0.001806544 0.000443399 12 1 -0.000466202 0.000131485 0.000209785 13 1 -0.000642996 0.000149193 0.000224210 14 6 -0.005328971 -0.001140029 0.002032362 15 1 0.000086831 0.000197011 -0.000444179 16 1 0.001155675 0.000335053 -0.000315652 ------------------------------------------------------------------- Cartesian Forces: Max 0.005328971 RMS 0.001382198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004152881 RMS 0.000661048 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.06010 0.00823 0.01563 0.02299 0.02331 Eigenvalues --- 0.02572 0.03459 0.04424 0.05942 0.05969 Eigenvalues --- 0.06207 0.06718 0.06993 0.07062 0.07177 Eigenvalues --- 0.07590 0.07962 0.07997 0.08083 0.08508 Eigenvalues --- 0.09279 0.10225 0.11551 0.14607 0.14683 Eigenvalues --- 0.15060 0.16954 0.22073 0.34113 0.34123 Eigenvalues --- 0.35030 0.35046 0.36482 0.36484 0.36500 Eigenvalues --- 0.36500 0.36698 0.36701 0.43148 0.46835 Eigenvalues --- 0.47443 0.47749 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A12 A6 1 0.65779 -0.57229 -0.11058 -0.11058 0.10899 A25 R2 R12 R3 R11 1 0.10898 0.10027 0.10027 -0.09356 -0.09356 RFO step: Lambda0=9.136731636D-05 Lambda=-3.38559113D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01052368 RMS(Int)= 0.00003107 Iteration 2 RMS(Cart)= 0.00003078 RMS(Int)= 0.00001538 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 -0.00002 0.00000 -0.00004 -0.00004 2.03300 R2 2.62072 0.00067 0.00000 0.00585 0.00586 2.62658 R3 2.63039 0.00236 0.00000 -0.00156 -0.00156 2.62883 R4 2.03516 -0.00050 0.00000 -0.00164 -0.00164 2.03352 R5 2.03138 -0.00044 0.00000 -0.00107 -0.00107 2.03031 R6 3.78691 0.00415 0.00000 0.03105 0.03104 3.81795 R7 2.03039 0.00017 0.00000 0.00013 0.00013 2.03052 R8 2.03369 0.00016 0.00000 0.00017 0.00017 2.03386 R9 3.73761 0.00163 0.00000 0.07654 0.07654 3.81415 R10 2.03304 -0.00002 0.00000 -0.00004 -0.00004 2.03300 R11 2.63040 0.00236 0.00000 -0.00156 -0.00157 2.62883 R12 2.62072 0.00067 0.00000 0.00585 0.00586 2.62658 R13 2.03369 0.00016 0.00000 0.00017 0.00017 2.03386 R14 2.03039 0.00017 0.00000 0.00013 0.00013 2.03052 R15 2.03138 -0.00044 0.00000 -0.00107 -0.00107 2.03031 R16 2.03516 -0.00050 0.00000 -0.00164 -0.00164 2.03352 A1 2.06403 0.00011 0.00000 -0.00054 -0.00054 2.06349 A2 2.06328 -0.00018 0.00000 -0.00167 -0.00168 2.06160 A3 2.09855 0.00002 0.00000 0.00482 0.00481 2.10336 A4 2.07484 0.00021 0.00000 0.00231 0.00227 2.07712 A5 2.07449 0.00006 0.00000 0.00165 0.00164 2.07613 A6 1.77875 -0.00010 0.00000 -0.00085 -0.00084 1.77791 A7 1.98059 0.00016 0.00000 0.00241 0.00239 1.98297 A8 1.76942 -0.00053 0.00000 -0.00983 -0.00983 1.75960 A9 1.68272 -0.00012 0.00000 -0.00048 -0.00049 1.68223 A10 2.06961 -0.00025 0.00000 0.00264 0.00257 2.07218 A11 2.07210 -0.00002 0.00000 0.00324 0.00322 2.07532 A12 1.78624 0.00017 0.00000 -0.00800 -0.00799 1.77826 A13 1.98293 -0.00014 0.00000 0.00177 0.00175 1.98468 A14 1.69495 0.00044 0.00000 -0.00589 -0.00588 1.68907 A15 1.75888 0.00010 0.00000 0.00093 0.00093 1.75981 A16 2.06327 -0.00018 0.00000 -0.00166 -0.00167 2.06159 A17 2.06404 0.00011 0.00000 -0.00054 -0.00054 2.06350 A18 2.09855 0.00002 0.00000 0.00482 0.00480 2.10336 A19 1.78624 0.00017 0.00000 -0.00800 -0.00799 1.77825 A20 1.75886 0.00010 0.00000 0.00094 0.00094 1.75980 A21 1.69497 0.00044 0.00000 -0.00590 -0.00589 1.68908 A22 2.07208 -0.00002 0.00000 0.00325 0.00323 2.07532 A23 2.06962 -0.00025 0.00000 0.00263 0.00256 2.07218 A24 1.98294 -0.00014 0.00000 0.00176 0.00174 1.98468 A25 1.77876 -0.00010 0.00000 -0.00086 -0.00085 1.77791 A26 1.68273 -0.00012 0.00000 -0.00049 -0.00050 1.68223 A27 1.76942 -0.00053 0.00000 -0.00983 -0.00983 1.75959 A28 2.07448 0.00006 0.00000 0.00166 0.00165 2.07613 A29 2.07485 0.00021 0.00000 0.00230 0.00227 2.07712 A30 1.98058 0.00016 0.00000 0.00241 0.00239 1.98297 D1 -0.33047 0.00067 0.00000 0.00945 0.00947 -0.32101 D2 -2.86883 -0.00014 0.00000 -0.00263 -0.00263 -2.87146 D3 1.59437 0.00004 0.00000 -0.00212 -0.00211 1.59226 D4 -3.10862 0.00087 0.00000 0.00184 0.00185 -3.10677 D5 0.63621 0.00006 0.00000 -0.01025 -0.01025 0.62596 D6 -1.18378 0.00025 0.00000 -0.00973 -0.00973 -1.19350 D7 2.85845 -0.00029 0.00000 0.00637 0.00638 2.86483 D8 0.32855 0.00046 0.00000 -0.00746 -0.00747 0.32109 D9 -1.58722 0.00024 0.00000 -0.00470 -0.00469 -1.59191 D10 -0.64644 -0.00044 0.00000 0.01421 0.01423 -0.63221 D11 3.10686 0.00032 0.00000 0.00038 0.00038 3.10724 D12 1.19108 0.00010 0.00000 0.00314 0.00316 1.19424 D13 0.95861 0.00007 0.00000 0.00019 0.00018 0.95879 D14 -1.15917 0.00007 0.00000 -0.00118 -0.00118 -1.16035 D15 3.10697 0.00005 0.00000 -0.00139 -0.00139 3.10558 D16 3.10696 0.00006 0.00000 -0.00138 -0.00138 3.10558 D17 0.98919 0.00006 0.00000 -0.00275 -0.00274 0.98644 D18 -1.02786 0.00004 0.00000 -0.00296 -0.00295 -1.03081 D19 -1.15917 0.00007 0.00000 -0.00117 -0.00118 -1.16035 D20 3.00623 0.00008 0.00000 -0.00254 -0.00254 3.00370 D21 0.98919 0.00006 0.00000 -0.00275 -0.00275 0.98644 D22 -0.96258 0.00017 0.00000 0.00360 0.00359 -0.95900 D23 -3.10667 0.00009 0.00000 0.00264 0.00264 -3.10403 D24 1.15603 0.00009 0.00000 0.00219 0.00220 1.15823 D25 1.15602 0.00009 0.00000 0.00220 0.00221 1.15823 D26 -0.98807 0.00002 0.00000 0.00125 0.00126 -0.98681 D27 -3.00855 0.00002 0.00000 0.00079 0.00082 -3.00773 D28 -3.10670 0.00009 0.00000 0.00266 0.00266 -3.10404 D29 1.03240 0.00001 0.00000 0.00171 0.00171 1.03411 D30 -0.98808 0.00002 0.00000 0.00125 0.00127 -0.98682 D31 -1.58721 0.00024 0.00000 -0.00470 -0.00469 -1.59190 D32 0.32853 0.00047 0.00000 -0.00745 -0.00745 0.32108 D33 2.85843 -0.00029 0.00000 0.00638 0.00639 2.86482 D34 1.19107 0.00010 0.00000 0.00315 0.00317 1.19424 D35 3.10681 0.00032 0.00000 0.00041 0.00041 3.10722 D36 -0.64647 -0.00044 0.00000 0.01424 0.01425 -0.63222 D37 1.59435 0.00004 0.00000 -0.00211 -0.00210 1.59225 D38 -2.86883 -0.00014 0.00000 -0.00263 -0.00263 -2.87146 D39 -0.33049 0.00067 0.00000 0.00947 0.00948 -0.32101 D40 -1.18377 0.00025 0.00000 -0.00974 -0.00974 -1.19351 D41 0.63623 0.00006 0.00000 -0.01027 -0.01027 0.62596 D42 -3.10862 0.00087 0.00000 0.00184 0.00184 -3.10678 Item Value Threshold Converged? Maximum Force 0.004153 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.038891 0.001800 NO RMS Displacement 0.010527 0.001200 NO Predicted change in Energy=-1.249353D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403756 0.000065 0.320514 2 1 0 1.764957 0.001164 1.333882 3 6 0 0.984538 -1.206874 -0.226710 4 1 0 1.298361 -2.126499 0.235653 5 1 0 0.861907 -1.280456 -1.291540 6 6 0 0.983205 1.207788 -0.226979 7 1 0 0.867310 1.279124 -1.292832 8 1 0 1.297671 2.126746 0.236690 9 6 0 -1.403754 -0.000224 -0.320527 10 1 0 -1.764945 0.000784 -1.333899 11 6 0 -0.983450 1.207597 0.226943 12 1 0 -1.298093 2.126479 -0.236757 13 1 0 -0.867584 1.278984 1.292796 14 6 0 -0.984295 -1.207066 0.226726 15 1 0 -0.861655 -1.280600 1.291559 16 1 0 -1.297931 -2.126765 -0.235617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075816 0.000000 3 C 1.389928 2.122229 0.000000 4 H 2.130864 2.439419 1.076092 0.000000 5 H 2.128862 3.057923 1.074391 1.799611 0.000000 6 C 1.391117 2.122113 2.414662 3.380950 2.709126 7 H 2.127593 3.055909 2.707498 3.757704 2.559586 8 H 2.130974 2.437270 3.380209 4.253245 3.759575 9 C 2.879765 3.574605 2.677451 3.483074 2.777603 10 H 3.574597 4.424620 3.200619 4.046315 2.922964 11 C 2.676871 3.199146 3.147768 4.040165 3.449861 12 H 3.483127 4.045509 4.040018 5.005254 4.169577 13 H 2.782076 2.926565 3.452353 4.172071 4.027488 14 C 2.677452 3.200625 2.020373 2.460885 2.391439 15 H 2.777610 2.922978 2.391444 2.548755 3.105329 16 H 3.483073 4.046318 2.460882 2.638717 2.548747 6 7 8 9 10 6 C 0.000000 7 H 1.074506 0.000000 8 H 1.076272 1.800865 0.000000 9 C 2.676867 2.782057 3.483130 0.000000 10 H 3.199134 2.926535 4.045502 1.075817 0.000000 11 C 2.018360 2.395860 2.459359 1.391118 2.122112 12 H 2.459351 2.553875 2.638588 2.130973 2.437263 13 H 2.395871 3.113732 2.553896 2.127595 3.055908 14 C 3.147765 3.452338 4.040021 1.389928 2.122231 15 H 3.449861 4.027479 4.169586 2.128863 3.057925 16 H 4.040160 4.172056 5.005255 2.130865 2.439424 11 12 13 14 15 11 C 0.000000 12 H 1.076273 0.000000 13 H 1.074506 1.800866 0.000000 14 C 2.414663 3.380208 2.707503 0.000000 15 H 2.709126 3.759577 2.559591 1.074392 0.000000 16 H 3.380950 4.253244 3.757708 1.076092 1.799610 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412791 -0.000203 0.278000 2 1 0 1.804418 0.000855 1.280002 3 6 0 0.977143 -1.207100 -0.256330 4 1 0 1.304702 -2.126757 0.196342 5 1 0 0.822419 -1.280661 -1.316974 6 6 0 0.976008 1.207562 -0.256539 7 1 0 0.827999 1.278919 -1.318408 8 1 0 1.304406 2.126488 0.197433 9 6 0 -1.412790 -0.000246 -0.278001 10 1 0 -1.804405 0.000803 -1.280008 11 6 0 -0.976048 1.207533 0.256541 12 1 0 -1.304467 2.126447 -0.197442 13 1 0 -0.828054 1.278899 1.318411 14 6 0 -0.977105 -1.207130 0.256330 15 1 0 -0.822384 -1.280686 1.316976 16 1 0 -1.304633 -2.126797 -0.196341 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5837885 4.0327268 2.4692519 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6458457647 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section c\TSBondmodify_TCset_Unidentifieddestination_.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.001949 0.000019 Ang= -0.22 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724635. 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(RHF) = -231.619305421 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0018 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 -0.000656614 -0.000026203 -0.000606202 2 1 0.000038263 -0.000149997 -0.000003705 3 6 0.000984699 0.000659354 -0.000162513 4 1 -0.000317809 0.000093559 0.000368306 5 1 -0.000036844 0.000350157 0.000069833 6 6 0.000101078 -0.000809414 0.000277751 7 1 -0.000438865 0.000009156 0.000159503 8 1 -0.000300243 -0.000126591 0.000101588 9 6 0.000656742 -0.000024600 0.000606557 10 1 -0.000038222 -0.000150505 0.000004065 11 6 -0.000101290 -0.000810020 -0.000279134 12 1 0.000299948 -0.000126512 -0.000100975 13 1 0.000439542 0.000009173 -0.000159332 14 6 -0.000985070 0.000658357 0.000162989 15 1 0.000036975 0.000350409 -0.000070280 16 1 0.000317711 0.000093678 -0.000368451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985070 RMS 0.000392998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001215408 RMS 0.000286888 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 --- -0.05315 0.00817 0.01495 0.01871 0.02297 Eigenvalues --- 0.02381 0.03458 0.04446 0.05747 0.05983 Eigenvalues --- 0.06186 0.06447 0.07010 0.07106 0.07211 Eigenvalues --- 0.07623 0.07966 0.07983 0.08268 0.08597 Eigenvalues --- 0.09248 0.10511 0.11508 0.14564 0.14733 Eigenvalues --- 0.15114 0.16960 0.22072 0.34111 0.34123 Eigenvalues --- 0.35022 0.35046 0.36482 0.36489 0.36500 Eigenvalues --- 0.36500 0.36698 0.36704 0.43187 0.46874 Eigenvalues --- 0.47443 0.48155 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A12 1 -0.62794 0.59291 -0.11293 -0.11293 0.10588 A19 R11 R3 D35 D11 1 0.10587 0.10134 0.10133 0.08950 0.08948 RFO step: Lambda0=8.204467945D-06 Lambda=-3.90151667D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00251571 RMS(Int)= 0.00001117 Iteration 2 RMS(Cart)= 0.00000859 RMS(Int)= 0.00000743 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03300 0.00001 0.00000 0.00003 0.00003 2.03303 R2 2.62658 -0.00122 0.00000 -0.00204 -0.00204 2.62454 R3 2.62883 -0.00097 0.00000 -0.00361 -0.00361 2.62522 R4 2.03352 -0.00001 0.00000 -0.00008 -0.00008 2.03344 R5 2.03031 -0.00009 0.00000 -0.00028 -0.00028 2.03002 R6 3.81795 0.00019 0.00000 -0.00130 -0.00130 3.81665 R7 2.03052 -0.00011 0.00000 -0.00041 -0.00041 2.03011 R8 2.03386 -0.00015 0.00000 -0.00053 -0.00053 2.03333 R9 3.81415 -0.00085 0.00000 0.01094 0.01093 3.82508 R10 2.03300 0.00001 0.00000 0.00003 0.00003 2.03303 R11 2.62883 -0.00097 0.00000 -0.00361 -0.00361 2.62522 R12 2.62658 -0.00122 0.00000 -0.00204 -0.00204 2.62454 R13 2.03386 -0.00015 0.00000 -0.00053 -0.00053 2.03333 R14 2.03052 -0.00011 0.00000 -0.00041 -0.00041 2.03011 R15 2.03031 -0.00009 0.00000 -0.00028 -0.00028 2.03002 R16 2.03352 -0.00001 0.00000 -0.00008 -0.00008 2.03344 A1 2.06349 -0.00004 0.00000 -0.00038 -0.00038 2.06311 A2 2.06160 0.00015 0.00000 0.00162 0.00162 2.06321 A3 2.10336 -0.00012 0.00000 -0.00052 -0.00052 2.10284 A4 2.07712 -0.00005 0.00000 -0.00046 -0.00046 2.07666 A5 2.07613 -0.00004 0.00000 -0.00126 -0.00126 2.07487 A6 1.77791 -0.00004 0.00000 0.00020 0.00020 1.77811 A7 1.98297 0.00022 0.00000 0.00390 0.00390 1.98687 A8 1.75960 -0.00014 0.00000 -0.00460 -0.00460 1.75500 A9 1.68223 -0.00003 0.00000 0.00063 0.00063 1.68285 A10 2.07218 0.00014 0.00000 0.00322 0.00319 2.07537 A11 2.07532 0.00000 0.00000 0.00114 0.00112 2.07644 A12 1.77826 0.00013 0.00000 -0.00200 -0.00200 1.77625 A13 1.98468 0.00008 0.00000 0.00243 0.00239 1.98708 A14 1.68907 -0.00029 0.00000 -0.00659 -0.00659 1.68248 A15 1.75981 -0.00025 0.00000 -0.00337 -0.00336 1.75644 A16 2.06159 0.00015 0.00000 0.00162 0.00162 2.06321 A17 2.06350 -0.00004 0.00000 -0.00039 -0.00039 2.06311 A18 2.10336 -0.00012 0.00000 -0.00052 -0.00052 2.10284 A19 1.77825 0.00013 0.00000 -0.00200 -0.00200 1.77625 A20 1.75980 -0.00025 0.00000 -0.00336 -0.00336 1.75644 A21 1.68908 -0.00029 0.00000 -0.00660 -0.00660 1.68248 A22 2.07532 0.00000 0.00000 0.00114 0.00112 2.07644 A23 2.07218 0.00014 0.00000 0.00322 0.00319 2.07537 A24 1.98468 0.00008 0.00000 0.00242 0.00239 1.98708 A25 1.77791 -0.00004 0.00000 0.00020 0.00020 1.77811 A26 1.68223 -0.00003 0.00000 0.00062 0.00062 1.68285 A27 1.75959 -0.00014 0.00000 -0.00460 -0.00460 1.75499 A28 2.07613 -0.00004 0.00000 -0.00126 -0.00126 2.07487 A29 2.07712 -0.00005 0.00000 -0.00046 -0.00046 2.07666 A30 1.98297 0.00022 0.00000 0.00390 0.00390 1.98687 D1 -0.32101 0.00028 0.00000 0.00558 0.00558 -0.31543 D2 -2.87146 -0.00002 0.00000 0.00033 0.00033 -2.87112 D3 1.59226 0.00006 0.00000 -0.00009 -0.00009 1.59218 D4 -3.10677 0.00031 0.00000 0.00300 0.00300 -3.10377 D5 0.62596 0.00001 0.00000 -0.00224 -0.00224 0.62372 D6 -1.19350 0.00009 0.00000 -0.00266 -0.00266 -1.19617 D7 2.86483 0.00030 0.00000 0.00715 0.00716 2.87199 D8 0.32109 -0.00012 0.00000 -0.00577 -0.00577 0.31532 D9 -1.59191 0.00009 0.00000 -0.00082 -0.00082 -1.59273 D10 -0.63221 0.00023 0.00000 0.00933 0.00934 -0.62287 D11 3.10724 -0.00019 0.00000 -0.00359 -0.00359 3.10364 D12 1.19424 0.00002 0.00000 0.00136 0.00135 1.19559 D13 0.95879 0.00011 0.00000 0.00136 0.00135 0.96014 D14 -1.16035 0.00017 0.00000 0.00244 0.00244 -1.15791 D15 3.10558 -0.00001 0.00000 -0.00079 -0.00079 3.10479 D16 3.10558 -0.00001 0.00000 -0.00079 -0.00079 3.10479 D17 0.98644 0.00005 0.00000 0.00029 0.00030 0.98674 D18 -1.03081 -0.00014 0.00000 -0.00294 -0.00293 -1.03375 D19 -1.16035 0.00017 0.00000 0.00244 0.00244 -1.15791 D20 3.00370 0.00023 0.00000 0.00352 0.00352 3.00722 D21 0.98644 0.00005 0.00000 0.00029 0.00029 0.98674 D22 -0.95900 -0.00008 0.00000 -0.00124 -0.00124 -0.96024 D23 -3.10403 -0.00005 0.00000 -0.00049 -0.00049 -3.10452 D24 1.15823 0.00001 0.00000 -0.00048 -0.00048 1.15775 D25 1.15823 0.00001 0.00000 -0.00047 -0.00047 1.15775 D26 -0.98681 0.00004 0.00000 0.00028 0.00028 -0.98653 D27 -3.00773 0.00010 0.00000 0.00029 0.00028 -3.00745 D28 -3.10404 -0.00005 0.00000 -0.00048 -0.00048 -3.10452 D29 1.03411 -0.00001 0.00000 0.00027 0.00028 1.03438 D30 -0.98682 0.00004 0.00000 0.00028 0.00028 -0.98653 D31 -1.59190 0.00009 0.00000 -0.00082 -0.00083 -1.59273 D32 0.32108 -0.00012 0.00000 -0.00576 -0.00576 0.31532 D33 2.86482 0.00030 0.00000 0.00716 0.00717 2.87199 D34 1.19424 0.00002 0.00000 0.00136 0.00135 1.19559 D35 3.10722 -0.00019 0.00000 -0.00358 -0.00358 3.10364 D36 -0.63222 0.00023 0.00000 0.00934 0.00935 -0.62287 D37 1.59225 0.00006 0.00000 -0.00008 -0.00008 1.59217 D38 -2.87146 -0.00002 0.00000 0.00034 0.00034 -2.87113 D39 -0.32101 0.00028 0.00000 0.00559 0.00558 -0.31543 D40 -1.19351 0.00009 0.00000 -0.00266 -0.00266 -1.19617 D41 0.62596 0.00001 0.00000 -0.00225 -0.00224 0.62372 D42 -3.10678 0.00031 0.00000 0.00300 0.00300 -3.10377 Item Value Threshold Converged? Maximum Force 0.001215 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.008770 0.001800 NO RMS Displacement 0.002517 0.001200 NO Predicted change in Energy=-1.546680D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403594 -0.000040 0.320615 2 1 0 1.764938 -0.000077 1.333949 3 6 0 0.984160 -1.205566 -0.226815 4 1 0 1.293720 -2.125186 0.238320 5 1 0 0.861988 -1.277258 -1.291676 6 6 0 0.986010 1.206143 -0.227697 7 1 0 0.863037 1.277673 -1.292526 8 1 0 1.297064 2.125375 0.237084 9 6 0 -1.403593 -0.000329 -0.320628 10 1 0 -1.764933 -0.000463 -1.333964 11 6 0 -0.986253 1.205950 0.227657 12 1 0 -1.297490 2.125109 -0.237144 13 1 0 -0.863297 1.277527 1.292485 14 6 0 -0.983920 -1.205758 0.226831 15 1 0 -0.861734 -1.277400 1.291693 16 1 0 -1.293293 -2.125451 -0.238282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075832 0.000000 3 C 1.388847 2.121037 0.000000 4 H 2.129575 2.436911 1.076048 0.000000 5 H 2.126995 3.056209 1.074241 1.801738 0.000000 6 C 1.389208 2.121423 2.411710 3.377811 2.704573 7 H 2.127669 3.056868 2.704974 3.756118 2.554931 8 H 2.129721 2.437122 3.377614 4.250562 3.755570 9 C 2.879495 3.574523 2.676334 3.478928 2.776029 10 H 3.574520 4.424674 3.199307 4.042509 2.921080 11 C 2.678511 3.201161 3.147139 4.036689 3.448288 12 H 3.481840 4.045147 4.037255 5.000544 4.165511 13 H 2.777680 2.922604 3.447770 4.164426 4.022614 14 C 2.676336 3.199311 2.019686 2.456242 2.391307 15 H 2.776032 2.921086 2.391308 2.544468 3.105642 16 H 3.478928 4.042512 2.456240 2.630549 2.544466 6 7 8 9 10 6 C 0.000000 7 H 1.074290 0.000000 8 H 1.075994 1.801856 0.000000 9 C 2.678510 2.777676 3.481840 0.000000 10 H 3.201157 2.922597 4.045145 1.075832 0.000000 11 C 2.024146 2.394989 2.461497 1.389208 2.121423 12 H 2.461495 2.549482 2.637537 2.129722 2.437124 13 H 2.394992 3.108458 2.549485 2.127668 3.056867 14 C 3.147139 3.447770 4.037256 1.388847 2.121037 15 H 3.448288 4.022614 4.165511 2.126994 3.056209 16 H 4.036689 4.164426 5.000544 2.129576 2.436911 11 12 13 14 15 11 C 0.000000 12 H 1.075994 0.000000 13 H 1.074290 1.801856 0.000000 14 C 2.411709 3.377614 2.704972 0.000000 15 H 2.704571 3.755569 2.554928 1.074241 0.000000 16 H 3.377811 4.250563 3.756116 1.076048 1.801738 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412641 -0.000235 0.278065 2 1 0 1.804438 -0.000322 1.280018 3 6 0 0.976735 -1.205712 -0.256452 4 1 0 1.300114 -2.125369 0.199109 5 1 0 0.822436 -1.277380 -1.317136 6 6 0 0.978803 1.205997 -0.257369 7 1 0 0.823720 1.277551 -1.317996 8 1 0 1.303852 2.125191 0.197809 9 6 0 -1.412640 -0.000232 -0.278066 10 1 0 -1.804433 -0.000317 -1.280020 11 6 0 -0.978800 1.205999 0.257370 12 1 0 -1.303846 2.125195 -0.197808 13 1 0 -0.823720 1.277551 1.317997 14 6 0 -0.976739 -1.205709 0.256453 15 1 0 -0.822442 -1.277376 1.317137 16 1 0 -1.300119 -2.125366 -0.199108 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5923158 4.0303275 2.4711452 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7446579009 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section c\TSBondmodify_TCset_Unidentifieddestination_.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000019 0.000008 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619321060 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0017 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 0.000009420 0.000809223 -0.000117743 2 1 0.000000140 0.000031751 -0.000003696 3 6 -0.000423365 -0.000650636 -0.000096266 4 1 -0.000005040 -0.000008648 -0.000087280 5 1 0.000101787 -0.000021987 -0.000003998 6 6 0.000290433 -0.000197289 0.000254734 7 1 -0.000043976 -0.000023031 0.000089885 8 1 -0.000167611 0.000060576 -0.000021672 9 6 -0.000009926 0.000809491 0.000117740 10 1 -0.000000245 0.000031755 0.000003649 11 6 -0.000290286 -0.000197411 -0.000254658 12 1 0.000167542 0.000060531 0.000021612 13 1 0.000044095 -0.000022962 -0.000089895 14 6 0.000423816 -0.000650761 0.000096208 15 1 -0.000101785 -0.000022040 0.000004075 16 1 0.000005001 -0.000008563 0.000087306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000809491 RMS 0.000252620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000677887 RMS 0.000126264 Search for a saddle point. Step number 5 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 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06134 0.00815 0.01566 0.01965 0.02296 Eigenvalues --- 0.02404 0.03459 0.04456 0.05695 0.05991 Eigenvalues --- 0.06170 0.06321 0.07012 0.07137 0.07369 Eigenvalues --- 0.07640 0.07977 0.07990 0.08372 0.08559 Eigenvalues --- 0.09233 0.10251 0.11490 0.14742 0.14771 Eigenvalues --- 0.15144 0.16952 0.22074 0.34110 0.34123 Eigenvalues --- 0.35017 0.35046 0.36482 0.36486 0.36500 Eigenvalues --- 0.36500 0.36698 0.36701 0.43190 0.47073 Eigenvalues --- 0.47443 0.48602 Eigenvectors required to have negative eigenvalues: R9 R6 R11 R3 D8 1 0.64752 -0.53825 -0.10928 -0.10927 -0.10861 D32 A12 A19 R12 R2 1 -0.10859 -0.10720 -0.10718 0.10507 0.10506 RFO step: Lambda0=1.381602507D-06 Lambda=-4.08301502D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00105219 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03303 0.00000 0.00000 -0.00001 -0.00001 2.03302 R2 2.62454 0.00068 0.00000 0.00077 0.00077 2.62531 R3 2.62522 -0.00027 0.00000 0.00010 0.00010 2.62533 R4 2.03344 -0.00003 0.00000 -0.00010 -0.00010 2.03334 R5 2.03002 -0.00001 0.00000 -0.00004 -0.00004 2.02998 R6 3.81665 -0.00012 0.00000 0.00274 0.00274 3.81940 R7 2.03011 -0.00009 0.00000 -0.00019 -0.00019 2.02993 R8 2.03333 -0.00001 0.00000 0.00000 0.00000 2.03333 R9 3.82508 -0.00012 0.00000 -0.00454 -0.00454 3.82054 R10 2.03303 0.00000 0.00000 -0.00001 -0.00001 2.03302 R11 2.62522 -0.00027 0.00000 0.00010 0.00010 2.62533 R12 2.62454 0.00068 0.00000 0.00077 0.00077 2.62531 R13 2.03333 -0.00001 0.00000 0.00000 0.00000 2.03333 R14 2.03011 -0.00009 0.00000 -0.00019 -0.00019 2.02993 R15 2.03002 -0.00001 0.00000 -0.00004 -0.00004 2.02998 R16 2.03344 -0.00003 0.00000 -0.00010 -0.00010 2.03334 A1 2.06311 -0.00004 0.00000 -0.00020 -0.00020 2.06291 A2 2.06321 -0.00006 0.00000 -0.00053 -0.00053 2.06268 A3 2.10284 0.00010 0.00000 0.00071 0.00071 2.10355 A4 2.07666 0.00010 0.00000 0.00061 0.00061 2.07726 A5 2.07487 -0.00007 0.00000 -0.00007 -0.00007 2.07480 A6 1.77811 -0.00010 0.00000 -0.00083 -0.00083 1.77728 A7 1.98687 -0.00005 0.00000 -0.00020 -0.00020 1.98667 A8 1.75500 0.00000 0.00000 0.00011 0.00011 1.75511 A9 1.68285 0.00014 0.00000 0.00011 0.00011 1.68297 A10 2.07537 -0.00002 0.00000 -0.00049 -0.00049 2.07488 A11 2.07644 0.00009 0.00000 0.00088 0.00088 2.07732 A12 1.77625 0.00005 0.00000 0.00080 0.00080 1.77705 A13 1.98708 -0.00001 0.00000 -0.00020 -0.00020 1.98688 A14 1.68248 -0.00008 0.00000 -0.00002 -0.00002 1.68246 A15 1.75644 -0.00009 0.00000 -0.00121 -0.00121 1.75524 A16 2.06321 -0.00006 0.00000 -0.00053 -0.00053 2.06268 A17 2.06311 -0.00004 0.00000 -0.00020 -0.00020 2.06291 A18 2.10284 0.00010 0.00000 0.00071 0.00071 2.10355 A19 1.77625 0.00005 0.00000 0.00080 0.00080 1.77705 A20 1.75644 -0.00009 0.00000 -0.00121 -0.00121 1.75524 A21 1.68248 -0.00008 0.00000 -0.00003 -0.00003 1.68246 A22 2.07644 0.00009 0.00000 0.00088 0.00088 2.07732 A23 2.07537 -0.00002 0.00000 -0.00049 -0.00049 2.07488 A24 1.98708 -0.00001 0.00000 -0.00020 -0.00020 1.98688 A25 1.77811 -0.00010 0.00000 -0.00083 -0.00083 1.77728 A26 1.68285 0.00014 0.00000 0.00011 0.00011 1.68297 A27 1.75499 0.00000 0.00000 0.00011 0.00011 1.75511 A28 2.07487 -0.00007 0.00000 -0.00007 -0.00007 2.07480 A29 2.07666 0.00010 0.00000 0.00061 0.00061 2.07726 A30 1.98687 -0.00005 0.00000 -0.00020 -0.00020 1.98667 D1 -0.31543 -0.00004 0.00000 0.00050 0.00050 -0.31493 D2 -2.87112 0.00001 0.00000 -0.00006 -0.00006 -2.87119 D3 1.59218 -0.00007 0.00000 0.00034 0.00034 1.59252 D4 -3.10377 -0.00003 0.00000 0.00069 0.00069 -3.10309 D5 0.62372 0.00002 0.00000 0.00012 0.00012 0.62384 D6 -1.19617 -0.00006 0.00000 0.00053 0.00052 -1.19564 D7 2.87199 0.00002 0.00000 -0.00024 -0.00024 2.87175 D8 0.31532 -0.00009 0.00000 -0.00052 -0.00052 0.31480 D9 -1.59273 -0.00005 0.00000 0.00006 0.00006 -1.59268 D10 -0.62287 0.00001 0.00000 -0.00036 -0.00036 -0.62323 D11 3.10364 -0.00010 0.00000 -0.00064 -0.00064 3.10300 D12 1.19559 -0.00005 0.00000 -0.00006 -0.00006 1.19553 D13 0.96014 -0.00012 0.00000 -0.00070 -0.00070 0.95944 D14 -1.15791 -0.00006 0.00000 -0.00045 -0.00045 -1.15836 D15 3.10479 -0.00005 0.00000 -0.00030 -0.00030 3.10449 D16 3.10479 -0.00005 0.00000 -0.00030 -0.00030 3.10449 D17 0.98674 0.00001 0.00000 -0.00005 -0.00005 0.98669 D18 -1.03375 0.00003 0.00000 0.00010 0.00010 -1.03365 D19 -1.15791 -0.00006 0.00000 -0.00045 -0.00045 -1.15836 D20 3.00722 0.00000 0.00000 -0.00020 -0.00020 3.00702 D21 0.98674 0.00001 0.00000 -0.00005 -0.00005 0.98669 D22 -0.96024 0.00007 0.00000 0.00084 0.00084 -0.95939 D23 -3.10452 -0.00001 0.00000 0.00005 0.00005 -3.10447 D24 1.15775 0.00004 0.00000 0.00053 0.00053 1.15828 D25 1.15775 0.00004 0.00000 0.00053 0.00053 1.15828 D26 -0.98653 -0.00004 0.00000 -0.00026 -0.00026 -0.98680 D27 -3.00745 0.00000 0.00000 0.00021 0.00021 -3.00724 D28 -3.10452 -0.00001 0.00000 0.00005 0.00005 -3.10447 D29 1.03438 -0.00009 0.00000 -0.00074 -0.00074 1.03364 D30 -0.98653 -0.00004 0.00000 -0.00026 -0.00026 -0.98680 D31 -1.59273 -0.00005 0.00000 0.00005 0.00005 -1.59268 D32 0.31532 -0.00009 0.00000 -0.00052 -0.00052 0.31480 D33 2.87199 0.00002 0.00000 -0.00024 -0.00024 2.87175 D34 1.19559 -0.00005 0.00000 -0.00007 -0.00007 1.19553 D35 3.10364 -0.00010 0.00000 -0.00064 -0.00064 3.10300 D36 -0.62287 0.00001 0.00000 -0.00036 -0.00036 -0.62323 D37 1.59217 -0.00007 0.00000 0.00034 0.00034 1.59252 D38 -2.87113 0.00001 0.00000 -0.00006 -0.00006 -2.87119 D39 -0.31543 -0.00004 0.00000 0.00050 0.00050 -0.31493 D40 -1.19617 -0.00006 0.00000 0.00053 0.00053 -1.19564 D41 0.62372 0.00002 0.00000 0.00012 0.00012 0.62384 D42 -3.10377 -0.00003 0.00000 0.00069 0.00069 -3.10309 Item Value Threshold Converged? Maximum Force 0.000678 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.004748 0.001800 NO RMS Displacement 0.001052 0.001200 YES Predicted change in Energy=-1.350672D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403300 0.000133 0.320342 2 1 0 1.764675 0.000289 1.333659 3 6 0 0.984832 -1.206175 -0.227132 4 1 0 1.294552 -2.125759 0.237850 5 1 0 0.862619 -1.277971 -1.291959 6 6 0 0.984884 1.206426 -0.227232 7 1 0 0.862110 1.278061 -1.291977 8 1 0 1.294551 2.126058 0.237683 9 6 0 -1.403300 -0.000156 -0.320355 10 1 0 -1.764673 -0.000096 -1.333673 11 6 0 -0.985128 1.206234 0.227192 12 1 0 -1.294979 2.125793 -0.237743 13 1 0 -0.862368 1.277916 1.291936 14 6 0 -0.984591 -1.206368 0.227148 15 1 0 -0.862364 -1.278113 1.291977 16 1 0 -1.294125 -2.126024 -0.237812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075827 0.000000 3 C 1.389253 2.121269 0.000000 4 H 2.130269 2.437600 1.075996 0.000000 5 H 2.127299 3.056391 1.074220 1.801562 0.000000 6 C 1.389263 2.121137 2.412601 3.378705 2.705702 7 H 2.127336 3.056353 2.705621 3.756776 2.556032 8 H 2.130309 2.437432 3.378722 4.251817 3.756832 9 C 2.878801 3.573769 2.677003 3.479681 2.776907 10 H 3.573768 4.423907 3.199818 4.043140 2.921877 11 C 2.677301 3.199998 3.147517 4.037230 3.448661 12 H 3.480028 4.043334 4.037284 5.000755 4.165598 13 H 2.776684 2.921545 3.448249 4.165141 4.023015 14 C 2.677004 3.199820 2.021137 2.457618 2.392697 15 H 2.776909 2.921880 2.392697 2.545972 3.106814 16 H 3.479681 4.043141 2.457617 2.632015 2.545970 6 7 8 9 10 6 C 0.000000 7 H 1.074192 0.000000 8 H 1.075994 1.801656 0.000000 9 C 2.677300 2.776683 3.480028 0.000000 10 H 3.199996 2.921542 4.043333 1.075827 0.000000 11 C 2.021744 2.392764 2.458277 1.389263 2.121137 12 H 2.458276 2.546191 2.632811 2.130309 2.437434 13 H 2.392765 3.106514 2.546192 2.127336 3.056353 14 C 3.147518 3.448250 4.037284 1.389253 2.121269 15 H 3.448661 4.023016 4.165598 2.127299 3.056391 16 H 4.037229 4.165142 5.000755 2.130270 2.437600 11 12 13 14 15 11 C 0.000000 12 H 1.075994 0.000000 13 H 1.074192 1.801656 0.000000 14 C 2.412601 3.378722 2.705620 0.000000 15 H 2.705701 3.756831 2.556029 1.074220 0.000000 16 H 3.378705 4.251817 3.756774 1.075996 1.801562 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412323 -0.000027 0.277882 2 1 0 1.804093 0.000080 1.279840 3 6 0 0.977413 -1.206288 -0.256733 4 1 0 1.300922 -2.125907 0.198689 5 1 0 0.823135 -1.278058 -1.317391 6 6 0 0.977706 1.206314 -0.256814 7 1 0 0.822884 1.277973 -1.317372 8 1 0 1.301346 2.125910 0.198558 9 6 0 -1.412322 -0.000026 -0.277883 10 1 0 -1.804090 0.000081 -1.279842 11 6 0 -0.977706 1.206314 0.256814 12 1 0 -1.301344 2.125911 -0.198557 13 1 0 -0.822884 1.277973 1.317372 14 6 0 -0.977414 -1.206287 0.256734 15 1 0 -0.823137 -1.278057 1.317392 16 1 0 -1.300923 -2.125907 -0.198688 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898266 4.0323099 2.4709648 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7376115148 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section c\TSBondmodify_TCset_Unidentifieddestination_.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619322206 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0017 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 0.000097299 0.000142135 -0.000054355 2 1 -0.000002048 -0.000014601 0.000019783 3 6 -0.000157861 0.000019845 0.000040019 4 1 0.000010371 0.000018502 -0.000003926 5 1 0.000014381 -0.000006368 -0.000010658 6 6 -0.000036715 -0.000158512 0.000062032 7 1 0.000027560 0.000016306 -0.000023022 8 1 -0.000010754 -0.000017305 -0.000005070 9 6 -0.000097453 0.000142164 0.000054346 10 1 0.000002009 -0.000014596 -0.000019761 11 6 0.000036826 -0.000158552 -0.000061952 12 1 0.000010736 -0.000017324 0.000005019 13 1 -0.000027549 0.000016336 0.000023006 14 6 0.000158008 0.000019864 -0.000040043 15 1 -0.000014384 -0.000006393 0.000010649 16 1 -0.000010427 0.000018497 0.000003933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158552 RMS 0.000062363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140310 RMS 0.000028085 Search for a saddle point. Step number 6 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05390 0.00810 0.01490 0.02296 0.02341 Eigenvalues --- 0.02465 0.03458 0.04456 0.05463 0.05989 Eigenvalues --- 0.06103 0.06168 0.07011 0.07193 0.07460 Eigenvalues --- 0.07665 0.07982 0.07988 0.08243 0.08504 Eigenvalues --- 0.09233 0.10345 0.11488 0.14743 0.15023 Eigenvalues --- 0.15926 0.16956 0.22074 0.34107 0.34123 Eigenvalues --- 0.35021 0.35046 0.36482 0.36483 0.36500 Eigenvalues --- 0.36507 0.36698 0.36759 0.43187 0.46061 Eigenvalues --- 0.47443 0.50054 Eigenvectors required to have negative eigenvalues: R9 R6 D36 D10 D8 1 0.64040 -0.51556 0.14421 0.14418 -0.12248 D32 A12 A19 D33 D7 1 -0.12245 -0.11737 -0.11736 0.11546 0.11543 RFO step: Lambda0=3.256620985D-08 Lambda=-6.15290912D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029973 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 0.00002 0.00000 0.00005 0.00005 2.03306 R2 2.62531 -0.00001 0.00000 0.00000 0.00000 2.62531 R3 2.62533 -0.00014 0.00000 -0.00012 -0.00012 2.62521 R4 2.03334 -0.00001 0.00000 -0.00003 -0.00003 2.03331 R5 2.02998 0.00001 0.00000 0.00003 0.00003 2.03001 R6 3.81940 -0.00006 0.00000 -0.00174 -0.00174 3.81765 R7 2.02993 0.00002 0.00000 0.00008 0.00008 2.03001 R8 2.03333 -0.00002 0.00000 -0.00003 -0.00003 2.03330 R9 3.82054 0.00000 0.00000 -0.00152 -0.00152 3.81902 R10 2.03302 0.00002 0.00000 0.00005 0.00005 2.03306 R11 2.62533 -0.00014 0.00000 -0.00012 -0.00012 2.62521 R12 2.62531 -0.00001 0.00000 0.00000 0.00000 2.62531 R13 2.03333 -0.00002 0.00000 -0.00003 -0.00003 2.03330 R14 2.02993 0.00002 0.00000 0.00008 0.00008 2.03001 R15 2.02998 0.00001 0.00000 0.00003 0.00003 2.03001 R16 2.03334 -0.00001 0.00000 -0.00003 -0.00003 2.03331 A1 2.06291 0.00000 0.00000 -0.00002 -0.00002 2.06289 A2 2.06268 0.00003 0.00000 0.00013 0.00013 2.06281 A3 2.10355 -0.00004 0.00000 -0.00040 -0.00040 2.10315 A4 2.07726 -0.00002 0.00000 -0.00023 -0.00023 2.07703 A5 2.07480 0.00001 0.00000 -0.00002 -0.00002 2.07478 A6 1.77728 0.00002 0.00000 0.00052 0.00052 1.77780 A7 1.98667 0.00000 0.00000 -0.00012 -0.00012 1.98655 A8 1.75511 0.00000 0.00000 0.00005 0.00005 1.75516 A9 1.68297 0.00000 0.00000 0.00009 0.00009 1.68306 A10 2.07488 0.00002 0.00000 -0.00009 -0.00009 2.07479 A11 2.07732 -0.00002 0.00000 -0.00020 -0.00020 2.07711 A12 1.77705 0.00002 0.00000 0.00044 0.00044 1.77749 A13 1.98688 0.00000 0.00000 -0.00025 -0.00025 1.98663 A14 1.68246 0.00000 0.00000 0.00050 0.00050 1.68296 A15 1.75524 0.00000 0.00000 0.00002 0.00002 1.75526 A16 2.06268 0.00003 0.00000 0.00013 0.00013 2.06281 A17 2.06291 0.00000 0.00000 -0.00002 -0.00002 2.06289 A18 2.10355 -0.00004 0.00000 -0.00040 -0.00040 2.10315 A19 1.77705 0.00002 0.00000 0.00044 0.00044 1.77749 A20 1.75524 0.00000 0.00000 0.00002 0.00002 1.75526 A21 1.68246 0.00000 0.00000 0.00050 0.00050 1.68296 A22 2.07732 -0.00002 0.00000 -0.00020 -0.00020 2.07711 A23 2.07488 0.00002 0.00000 -0.00009 -0.00009 2.07479 A24 1.98688 0.00000 0.00000 -0.00025 -0.00025 1.98663 A25 1.77728 0.00002 0.00000 0.00052 0.00052 1.77780 A26 1.68297 0.00000 0.00000 0.00009 0.00009 1.68306 A27 1.75511 0.00000 0.00000 0.00005 0.00005 1.75516 A28 2.07480 0.00001 0.00000 -0.00002 -0.00002 2.07478 A29 2.07726 -0.00002 0.00000 -0.00023 -0.00023 2.07703 A30 1.98667 0.00000 0.00000 -0.00012 -0.00012 1.98655 D1 -0.31493 -0.00002 0.00000 -0.00041 -0.00041 -0.31534 D2 -2.87119 0.00000 0.00000 0.00031 0.00031 -2.87087 D3 1.59252 -0.00001 0.00000 -0.00011 -0.00011 1.59241 D4 -3.10309 0.00000 0.00000 0.00048 0.00048 -3.10261 D5 0.62384 0.00003 0.00000 0.00121 0.00121 0.62504 D6 -1.19564 0.00001 0.00000 0.00079 0.00079 -1.19485 D7 2.87175 -0.00002 0.00000 -0.00065 -0.00065 2.87110 D8 0.31480 0.00001 0.00000 0.00043 0.00043 0.31522 D9 -1.59268 0.00000 0.00000 0.00020 0.00020 -1.59248 D10 -0.62323 -0.00004 0.00000 -0.00157 -0.00157 -0.62480 D11 3.10300 -0.00002 0.00000 -0.00049 -0.00049 3.10251 D12 1.19553 -0.00003 0.00000 -0.00073 -0.00073 1.19480 D13 0.95944 0.00002 0.00000 -0.00006 -0.00006 0.95939 D14 -1.15836 0.00001 0.00000 -0.00019 -0.00019 -1.15855 D15 3.10449 0.00001 0.00000 -0.00010 -0.00010 3.10439 D16 3.10449 0.00001 0.00000 -0.00010 -0.00010 3.10439 D17 0.98669 0.00000 0.00000 -0.00024 -0.00024 0.98645 D18 -1.03365 -0.00001 0.00000 -0.00015 -0.00015 -1.03379 D19 -1.15836 0.00001 0.00000 -0.00019 -0.00019 -1.15855 D20 3.00702 0.00000 0.00000 -0.00033 -0.00033 3.00670 D21 0.98669 0.00000 0.00000 -0.00024 -0.00024 0.98645 D22 -0.95939 -0.00004 0.00000 -0.00017 -0.00017 -0.95956 D23 -3.10447 -0.00002 0.00000 -0.00011 -0.00011 -3.10458 D24 1.15828 -0.00002 0.00000 0.00001 0.00001 1.15829 D25 1.15828 -0.00002 0.00000 0.00001 0.00001 1.15829 D26 -0.98680 0.00000 0.00000 0.00006 0.00006 -0.98673 D27 -3.00724 0.00001 0.00000 0.00018 0.00018 -3.00705 D28 -3.10447 -0.00002 0.00000 -0.00011 -0.00011 -3.10458 D29 1.03364 0.00000 0.00000 -0.00006 -0.00006 1.03359 D30 -0.98680 0.00000 0.00000 0.00006 0.00006 -0.98673 D31 -1.59268 0.00000 0.00000 0.00019 0.00019 -1.59248 D32 0.31480 0.00001 0.00000 0.00043 0.00043 0.31522 D33 2.87175 -0.00002 0.00000 -0.00065 -0.00065 2.87110 D34 1.19553 -0.00003 0.00000 -0.00073 -0.00073 1.19480 D35 3.10300 -0.00002 0.00000 -0.00049 -0.00049 3.10251 D36 -0.62323 -0.00004 0.00000 -0.00157 -0.00157 -0.62480 D37 1.59252 -0.00001 0.00000 -0.00010 -0.00010 1.59241 D38 -2.87119 0.00000 0.00000 0.00031 0.00031 -2.87087 D39 -0.31493 -0.00002 0.00000 -0.00041 -0.00041 -0.31534 D40 -1.19564 0.00001 0.00000 0.00079 0.00079 -1.19486 D41 0.62384 0.00003 0.00000 0.00121 0.00121 0.62504 D42 -3.10309 0.00000 0.00000 0.00048 0.00048 -3.10261 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000817 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-2.912850D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0211 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0217 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1958 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1829 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5247 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0184 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8773 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8306 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8279 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5602 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4269 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8821 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0215 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8176 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8396 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.3976 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.5676 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1829 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1958 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5247 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8176 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5676 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.3976 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0215 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.882 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8396 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8306 -DE/DX = 0.0 ! ! A26 A(3,14,15) 96.4269 -DE/DX = 0.0 ! ! A27 A(3,14,16) 100.5602 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8773 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0184 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8279 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0439 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5069 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2446 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7937 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.7433 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.5052 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 164.5391 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 18.0364 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.2538 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -35.7086 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.7888 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 68.4986 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.9719 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -66.3692 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 177.8742 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.8742 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 56.5331 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -59.2236 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -66.3692 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 172.2897 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 56.5331 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.9691 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.8729 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 66.3644 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 66.3645 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -56.5393 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -172.302 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.8728 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 59.2235 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -56.5393 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.2537 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0365 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.5392 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 68.4987 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7889 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.7085 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.2445 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -164.507 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -18.0439 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -68.5053 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 35.7432 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.7937 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403300 0.000133 0.320342 2 1 0 1.764675 0.000289 1.333659 3 6 0 0.984832 -1.206175 -0.227132 4 1 0 1.294552 -2.125759 0.237850 5 1 0 0.862619 -1.277971 -1.291959 6 6 0 0.984884 1.206426 -0.227232 7 1 0 0.862110 1.278061 -1.291977 8 1 0 1.294551 2.126058 0.237683 9 6 0 -1.403300 -0.000156 -0.320355 10 1 0 -1.764673 -0.000096 -1.333673 11 6 0 -0.985128 1.206234 0.227192 12 1 0 -1.294979 2.125793 -0.237743 13 1 0 -0.862368 1.277916 1.291936 14 6 0 -0.984591 -1.206368 0.227148 15 1 0 -0.862364 -1.278113 1.291977 16 1 0 -1.294125 -2.126024 -0.237812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075827 0.000000 3 C 1.389253 2.121269 0.000000 4 H 2.130269 2.437600 1.075996 0.000000 5 H 2.127299 3.056391 1.074220 1.801562 0.000000 6 C 1.389263 2.121137 2.412601 3.378705 2.705702 7 H 2.127336 3.056353 2.705621 3.756776 2.556032 8 H 2.130309 2.437432 3.378722 4.251817 3.756832 9 C 2.878801 3.573769 2.677003 3.479681 2.776907 10 H 3.573768 4.423907 3.199818 4.043140 2.921877 11 C 2.677301 3.199998 3.147517 4.037230 3.448661 12 H 3.480028 4.043334 4.037284 5.000755 4.165598 13 H 2.776684 2.921545 3.448249 4.165141 4.023015 14 C 2.677004 3.199820 2.021137 2.457618 2.392697 15 H 2.776909 2.921880 2.392697 2.545972 3.106814 16 H 3.479681 4.043141 2.457617 2.632015 2.545970 6 7 8 9 10 6 C 0.000000 7 H 1.074192 0.000000 8 H 1.075994 1.801656 0.000000 9 C 2.677300 2.776683 3.480028 0.000000 10 H 3.199996 2.921542 4.043333 1.075827 0.000000 11 C 2.021744 2.392764 2.458277 1.389263 2.121137 12 H 2.458276 2.546191 2.632811 2.130309 2.437434 13 H 2.392765 3.106514 2.546192 2.127336 3.056353 14 C 3.147518 3.448250 4.037284 1.389253 2.121269 15 H 3.448661 4.023016 4.165598 2.127299 3.056391 16 H 4.037229 4.165142 5.000755 2.130270 2.437600 11 12 13 14 15 11 C 0.000000 12 H 1.075994 0.000000 13 H 1.074192 1.801656 0.000000 14 C 2.412601 3.378722 2.705620 0.000000 15 H 2.705701 3.756831 2.556029 1.074220 0.000000 16 H 3.378705 4.251817 3.756774 1.075996 1.801562 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412323 -0.000027 0.277882 2 1 0 1.804093 0.000080 1.279840 3 6 0 0.977413 -1.206288 -0.256733 4 1 0 1.300922 -2.125907 0.198689 5 1 0 0.823135 -1.278058 -1.317391 6 6 0 0.977706 1.206314 -0.256814 7 1 0 0.822884 1.277973 -1.317372 8 1 0 1.301346 2.125910 0.198558 9 6 0 -1.412322 -0.000026 -0.277883 10 1 0 -1.804090 0.000081 -1.279842 11 6 0 -0.977706 1.206314 0.256814 12 1 0 -1.301344 2.125911 -0.198557 13 1 0 -0.822884 1.277973 1.317372 14 6 0 -0.977414 -1.206287 0.256734 15 1 0 -0.823137 -1.278057 1.317392 16 1 0 -1.300923 -2.125907 -0.198688 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898266 4.0323099 2.4709648 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10045 -1.03225 -0.95513 -0.87206 Alpha occ. eigenvalues -- -0.76455 -0.74765 -0.65468 -0.63086 -0.60682 Alpha occ. eigenvalues -- -0.57226 -0.52891 -0.50789 -0.50742 -0.50307 Alpha occ. eigenvalues -- -0.47904 -0.33686 -0.28115 Alpha virt. eigenvalues -- 0.14432 0.20645 0.28004 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34096 0.37754 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41864 0.53038 0.53980 Alpha virt. eigenvalues -- 0.57318 0.57366 0.88004 0.88831 0.89366 Alpha virt. eigenvalues -- 0.93603 0.97940 0.98269 1.06956 1.07133 Alpha virt. eigenvalues -- 1.07483 1.09154 1.12147 1.14672 1.20019 Alpha virt. eigenvalues -- 1.26112 1.28956 1.29584 1.31546 1.33185 Alpha virt. eigenvalues -- 1.34299 1.38374 1.40633 1.41949 1.43380 Alpha virt. eigenvalues -- 1.45983 1.48879 1.61267 1.62782 1.67658 Alpha virt. eigenvalues -- 1.77711 1.95773 2.00059 2.28223 2.30782 Alpha virt. eigenvalues -- 2.75369 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303619 0.407674 0.438363 -0.044480 -0.049744 0.438643 2 H 0.407674 0.468689 -0.042353 -0.002375 0.002273 -0.042372 3 C 0.438363 -0.042353 5.372725 0.387656 0.397089 -0.112731 4 H -0.044480 -0.002375 0.387656 0.471723 -0.024067 0.003380 5 H -0.049744 0.002273 0.397089 -0.024067 0.474350 0.000556 6 C 0.438643 -0.042372 -0.112731 0.003380 0.000556 5.372607 7 H -0.049747 0.002273 0.000561 -0.000041 0.001854 0.397092 8 H -0.044484 -0.002373 0.003379 -0.000062 -0.000041 0.387663 9 C -0.052652 0.000011 -0.055747 0.001081 -0.006373 -0.055679 10 H 0.000011 0.000004 0.000218 -0.000016 0.000397 0.000215 11 C -0.055679 0.000215 -0.018426 0.000186 0.000460 0.093132 12 H 0.001078 -0.000016 0.000186 0.000000 -0.000011 -0.010496 13 H -0.006378 0.000397 0.000460 -0.000011 -0.000005 -0.020941 14 C -0.055747 0.000218 0.093462 -0.010536 -0.020959 -0.018426 15 H -0.006373 0.000397 -0.020958 -0.000561 0.000957 0.000460 16 H 0.001081 -0.000016 -0.010536 -0.000291 -0.000561 0.000186 7 8 9 10 11 12 1 C -0.049747 -0.044484 -0.052652 0.000011 -0.055679 0.001078 2 H 0.002273 -0.002373 0.000011 0.000004 0.000215 -0.000016 3 C 0.000561 0.003379 -0.055747 0.000218 -0.018426 0.000186 4 H -0.000041 -0.000062 0.001081 -0.000016 0.000186 0.000000 5 H 0.001854 -0.000041 -0.006373 0.000397 0.000460 -0.000011 6 C 0.397092 0.387663 -0.055679 0.000215 0.093132 -0.010496 7 H 0.474322 -0.024063 -0.006378 0.000397 -0.020941 -0.000561 8 H -0.024063 0.471694 0.001078 -0.000016 -0.010496 -0.000290 9 C -0.006378 0.001078 5.303620 0.407674 0.438643 -0.044484 10 H 0.000397 -0.000016 0.407674 0.468689 -0.042372 -0.002373 11 C -0.020941 -0.010496 0.438643 -0.042372 5.372607 0.387663 12 H -0.000561 -0.000290 -0.044484 -0.002373 0.387663 0.471694 13 H 0.000957 -0.000561 -0.049748 0.002273 0.397092 -0.024063 14 C 0.000460 0.000186 0.438363 -0.042353 -0.112731 0.003379 15 H -0.000005 -0.000011 -0.049744 0.002273 0.000556 -0.000041 16 H -0.000011 0.000000 -0.044480 -0.002375 0.003380 -0.000062 13 14 15 16 1 C -0.006378 -0.055747 -0.006373 0.001081 2 H 0.000397 0.000218 0.000397 -0.000016 3 C 0.000460 0.093462 -0.020958 -0.010536 4 H -0.000011 -0.010536 -0.000561 -0.000291 5 H -0.000005 -0.020959 0.000957 -0.000561 6 C -0.020941 -0.018426 0.000460 0.000186 7 H 0.000957 0.000460 -0.000005 -0.000011 8 H -0.000561 0.000186 -0.000011 0.000000 9 C -0.049748 0.438363 -0.049744 -0.044480 10 H 0.002273 -0.042353 0.002273 -0.002375 11 C 0.397092 -0.112731 0.000556 0.003380 12 H -0.024063 0.003379 -0.000041 -0.000062 13 H 0.474322 0.000561 0.001854 -0.000041 14 C 0.000561 5.372725 0.397089 0.387656 15 H 0.001854 0.397089 0.474350 -0.024067 16 H -0.000041 0.387656 -0.024067 0.471723 Mulliken charges: 1 1 C -0.225184 2 H 0.207355 3 C -0.433348 4 H 0.218415 5 H 0.223826 6 C -0.433291 7 H 0.223830 8 H 0.218397 9 C -0.225184 10 H 0.207355 11 C -0.433291 12 H 0.218397 13 H 0.223830 14 C -0.433348 15 H 0.223826 16 H 0.218415 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017829 3 C 0.008893 6 C 0.008936 9 C -0.017829 11 C 0.008937 14 C 0.008893 Electronic spatial extent (au): = 570.0024 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= -44.3740 YY= -35.6392 ZZ= -36.8755 XY= 0.0000 XZ= 2.0255 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4111 YY= 3.3237 ZZ= 2.0874 XY= 0.0000 XZ= 2.0255 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0019 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0008 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0003 YYZ= 0.0000 XYZ= 0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7688 YYYY= -308.2399 ZZZZ= -86.5032 XXXY= 0.0000 XXXZ= 13.2390 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6565 ZZZY= 0.0000 XXYY= -111.4983 XXZZ= -73.4839 YYZZ= -68.8336 XXYZ= 0.0000 YYXZ= 4.0294 ZZXY= 0.0000 N-N= 2.317376115148D+02 E-N=-1.001815532400D+03 KE= 2.312256778581D+02 1|1| IMPERIAL COLLEGE-CHWS-141|FTS|RHF|3-21G|C6H10|OI513|09-Dec-2015|0 ||# opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity||Tit le Card Required||0,1|C,1.4032997674,0.000133417,0.3203419793|H,1.7646 746379,0.000288914,1.3336592728|C,0.9848317084,-1.2061752046,-0.227132 0844|H,1.2945518454,-2.1257585014,0.2378495287|H,0.8626190653,-1.27797 06742,-1.2919594935|C,0.984884435,1.206426272,-0.227231854|H,0.8621095 21,1.278060912,-1.291977326|H,1.2945512998,2.12605846,0.2376825062|C,- 1.40329991,-0.0001558759,-0.3203548809|H,-1.7646728513,-0.0000964483,- 1.3336728839|C,-0.9851277201,1.2062335068,0.2271919248|H,-1.2949787767 ,2.1257932668,-0.2377428836|H,-0.8623679062,1.2779162344,1.291935934|C ,-0.9845905339,-1.2063676025,0.2271479445|H,-0.8623641931,-1.278113251 5,1.2919771468|H,-1.2941249791,-2.1260241046,-0.2378124408||Version=EM 64W-G09RevD.01|State=1-A|HF=-231.6193222|RMSD=2.238e-009|RMSF=6.236e-0 05|Dipole=-0.0000003,-0.000007,0.|Quadrupole=-4.1087306,2.4710662,1.63 76644,-0.0006458,1.3351245,0.0001247|PG=C01 [X(C6H10)]||@ Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 1 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 16:33:52 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G 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=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section c\TSBondmodify_TCset_Unidentifieddestination_.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4032997674,0.000133417,0.3203419793 H,0,1.7646746379,0.000288914,1.3336592728 C,0,0.9848317084,-1.2061752046,-0.2271320844 H,0,1.2945518454,-2.1257585014,0.2378495287 H,0,0.8626190653,-1.2779706742,-1.2919594935 C,0,0.984884435,1.206426272,-0.227231854 H,0,0.862109521,1.278060912,-1.291977326 H,0,1.2945512998,2.12605846,0.2376825062 C,0,-1.40329991,-0.0001558759,-0.3203548809 H,0,-1.7646728513,-0.0000964483,-1.3336728839 C,0,-0.9851277201,1.2062335068,0.2271919248 H,0,-1.2949787767,2.1257932668,-0.2377428836 H,0,-0.8623679062,1.2779162344,1.291935934 C,0,-0.9845905339,-1.2063676025,0.2271479445 H,0,-0.8623641931,-1.2781132515,1.2919771468 H,0,-1.2941249791,-2.1260241046,-0.2378124408 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0211 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.0217 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1958 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1829 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5247 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0184 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8773 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8306 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8279 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.5602 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 96.4269 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8821 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0215 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8176 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8396 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 96.3976 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 100.5676 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1829 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1958 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.5247 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8176 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 100.5676 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 96.3976 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0215 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.882 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8396 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.8306 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 96.4269 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 100.5602 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.8773 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.0184 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8279 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0439 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.5069 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 91.2446 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.7937 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.7433 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -68.5052 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 164.5391 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 18.0364 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -91.2538 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -35.7086 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 177.7888 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 68.4986 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 54.9719 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -66.3692 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 177.8742 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 177.8742 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) 56.5331 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -59.2236 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -66.3692 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 172.2897 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 56.5331 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -54.9691 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -177.8729 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 66.3644 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 66.3645 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -56.5393 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -172.302 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -177.8728 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 59.2235 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -56.5393 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -91.2537 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 18.0365 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.5392 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 68.4987 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.7889 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -35.7085 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 91.2445 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -164.507 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -18.0439 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -68.5053 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 35.7432 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.7937 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403300 0.000133 0.320342 2 1 0 1.764675 0.000289 1.333659 3 6 0 0.984832 -1.206175 -0.227132 4 1 0 1.294552 -2.125759 0.237850 5 1 0 0.862619 -1.277971 -1.291959 6 6 0 0.984884 1.206426 -0.227232 7 1 0 0.862110 1.278061 -1.291977 8 1 0 1.294551 2.126058 0.237683 9 6 0 -1.403300 -0.000156 -0.320355 10 1 0 -1.764673 -0.000096 -1.333673 11 6 0 -0.985128 1.206234 0.227192 12 1 0 -1.294979 2.125793 -0.237743 13 1 0 -0.862368 1.277916 1.291936 14 6 0 -0.984591 -1.206368 0.227148 15 1 0 -0.862364 -1.278113 1.291977 16 1 0 -1.294125 -2.126024 -0.237812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075827 0.000000 3 C 1.389253 2.121269 0.000000 4 H 2.130269 2.437600 1.075996 0.000000 5 H 2.127299 3.056391 1.074220 1.801562 0.000000 6 C 1.389263 2.121137 2.412601 3.378705 2.705702 7 H 2.127336 3.056353 2.705621 3.756776 2.556032 8 H 2.130309 2.437432 3.378722 4.251817 3.756832 9 C 2.878801 3.573769 2.677003 3.479681 2.776907 10 H 3.573768 4.423907 3.199818 4.043140 2.921877 11 C 2.677301 3.199998 3.147517 4.037230 3.448661 12 H 3.480028 4.043334 4.037284 5.000755 4.165598 13 H 2.776684 2.921545 3.448249 4.165141 4.023015 14 C 2.677004 3.199820 2.021137 2.457618 2.392697 15 H 2.776909 2.921880 2.392697 2.545972 3.106814 16 H 3.479681 4.043141 2.457617 2.632015 2.545970 6 7 8 9 10 6 C 0.000000 7 H 1.074192 0.000000 8 H 1.075994 1.801656 0.000000 9 C 2.677300 2.776683 3.480028 0.000000 10 H 3.199996 2.921542 4.043333 1.075827 0.000000 11 C 2.021744 2.392764 2.458277 1.389263 2.121137 12 H 2.458276 2.546191 2.632811 2.130309 2.437434 13 H 2.392765 3.106514 2.546192 2.127336 3.056353 14 C 3.147518 3.448250 4.037284 1.389253 2.121269 15 H 3.448661 4.023016 4.165598 2.127299 3.056391 16 H 4.037229 4.165142 5.000755 2.130270 2.437600 11 12 13 14 15 11 C 0.000000 12 H 1.075994 0.000000 13 H 1.074192 1.801656 0.000000 14 C 2.412601 3.378722 2.705620 0.000000 15 H 2.705701 3.756831 2.556029 1.074220 0.000000 16 H 3.378705 4.251817 3.756774 1.075996 1.801562 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412323 -0.000027 0.277882 2 1 0 1.804093 0.000080 1.279840 3 6 0 0.977413 -1.206288 -0.256733 4 1 0 1.300922 -2.125907 0.198689 5 1 0 0.823135 -1.278058 -1.317391 6 6 0 0.977706 1.206314 -0.256814 7 1 0 0.822884 1.277973 -1.317372 8 1 0 1.301346 2.125910 0.198558 9 6 0 -1.412322 -0.000026 -0.277883 10 1 0 -1.804090 0.000081 -1.279842 11 6 0 -0.977706 1.206314 0.256814 12 1 0 -1.301344 2.125911 -0.198557 13 1 0 -0.822884 1.277973 1.317372 14 6 0 -0.977414 -1.206287 0.256734 15 1 0 -0.823137 -1.278057 1.317392 16 1 0 -1.300923 -2.125907 -0.198688 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898266 4.0323099 2.4709648 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7376115148 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section c\TSBondmodify_TCset_Unidentifieddestination_.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=4724635. 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(RHF) = -231.619322206 A.U. after 1 cycles NFock= 1 Conv=0.16D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.35D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.62D+00 5.47D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.21D-03 2.53D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.87D-05 3.24D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.90D-08 6.81D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 1.55D-09 1.31D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.79D-10 3.44D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.87D-12 5.48D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.53D-13 1.11D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 1.51D-14 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 31 with 3 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 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=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.78D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 302 with 51 vectors. Isotropic polarizability for W= 0.000000 61.63 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10045 -1.03225 -0.95513 -0.87206 Alpha occ. eigenvalues -- -0.76455 -0.74765 -0.65468 -0.63086 -0.60682 Alpha occ. eigenvalues -- -0.57226 -0.52891 -0.50789 -0.50742 -0.50307 Alpha occ. eigenvalues -- -0.47904 -0.33686 -0.28115 Alpha virt. eigenvalues -- 0.14432 0.20645 0.28004 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34096 0.37754 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41864 0.53038 0.53980 Alpha virt. eigenvalues -- 0.57318 0.57366 0.88004 0.88831 0.89366 Alpha virt. eigenvalues -- 0.93603 0.97940 0.98269 1.06956 1.07133 Alpha virt. eigenvalues -- 1.07483 1.09154 1.12147 1.14672 1.20019 Alpha virt. eigenvalues -- 1.26112 1.28956 1.29584 1.31546 1.33185 Alpha virt. eigenvalues -- 1.34299 1.38374 1.40633 1.41949 1.43380 Alpha virt. eigenvalues -- 1.45983 1.48879 1.61267 1.62782 1.67658 Alpha virt. eigenvalues -- 1.77711 1.95773 2.00059 2.28223 2.30782 Alpha virt. eigenvalues -- 2.75369 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303619 0.407674 0.438363 -0.044480 -0.049744 0.438643 2 H 0.407674 0.468689 -0.042353 -0.002375 0.002273 -0.042372 3 C 0.438363 -0.042353 5.372725 0.387656 0.397089 -0.112731 4 H -0.044480 -0.002375 0.387656 0.471723 -0.024067 0.003380 5 H -0.049744 0.002273 0.397089 -0.024067 0.474350 0.000556 6 C 0.438643 -0.042372 -0.112731 0.003380 0.000556 5.372607 7 H -0.049747 0.002273 0.000561 -0.000041 0.001854 0.397092 8 H -0.044484 -0.002373 0.003379 -0.000062 -0.000041 0.387663 9 C -0.052652 0.000011 -0.055747 0.001081 -0.006373 -0.055679 10 H 0.000011 0.000004 0.000218 -0.000016 0.000397 0.000215 11 C -0.055679 0.000215 -0.018426 0.000186 0.000460 0.093132 12 H 0.001078 -0.000016 0.000186 0.000000 -0.000011 -0.010496 13 H -0.006378 0.000397 0.000460 -0.000011 -0.000005 -0.020941 14 C -0.055747 0.000218 0.093462 -0.010536 -0.020959 -0.018426 15 H -0.006373 0.000397 -0.020958 -0.000561 0.000957 0.000460 16 H 0.001081 -0.000016 -0.010536 -0.000291 -0.000561 0.000186 7 8 9 10 11 12 1 C -0.049747 -0.044484 -0.052652 0.000011 -0.055679 0.001078 2 H 0.002273 -0.002373 0.000011 0.000004 0.000215 -0.000016 3 C 0.000561 0.003379 -0.055747 0.000218 -0.018426 0.000186 4 H -0.000041 -0.000062 0.001081 -0.000016 0.000186 0.000000 5 H 0.001854 -0.000041 -0.006373 0.000397 0.000460 -0.000011 6 C 0.397092 0.387663 -0.055679 0.000215 0.093132 -0.010496 7 H 0.474322 -0.024063 -0.006378 0.000397 -0.020941 -0.000561 8 H -0.024063 0.471694 0.001078 -0.000016 -0.010496 -0.000290 9 C -0.006378 0.001078 5.303620 0.407674 0.438643 -0.044484 10 H 0.000397 -0.000016 0.407674 0.468689 -0.042372 -0.002373 11 C -0.020941 -0.010496 0.438643 -0.042372 5.372607 0.387663 12 H -0.000561 -0.000290 -0.044484 -0.002373 0.387663 0.471694 13 H 0.000957 -0.000561 -0.049748 0.002273 0.397092 -0.024063 14 C 0.000460 0.000186 0.438363 -0.042353 -0.112731 0.003379 15 H -0.000005 -0.000011 -0.049744 0.002273 0.000556 -0.000041 16 H -0.000011 0.000000 -0.044480 -0.002375 0.003380 -0.000062 13 14 15 16 1 C -0.006378 -0.055747 -0.006373 0.001081 2 H 0.000397 0.000218 0.000397 -0.000016 3 C 0.000460 0.093462 -0.020958 -0.010536 4 H -0.000011 -0.010536 -0.000561 -0.000291 5 H -0.000005 -0.020959 0.000957 -0.000561 6 C -0.020941 -0.018426 0.000460 0.000186 7 H 0.000957 0.000460 -0.000005 -0.000011 8 H -0.000561 0.000186 -0.000011 0.000000 9 C -0.049748 0.438363 -0.049744 -0.044480 10 H 0.002273 -0.042353 0.002273 -0.002375 11 C 0.397092 -0.112731 0.000556 0.003380 12 H -0.024063 0.003379 -0.000041 -0.000062 13 H 0.474322 0.000561 0.001854 -0.000041 14 C 0.000561 5.372725 0.397089 0.387656 15 H 0.001854 0.397089 0.474350 -0.024067 16 H -0.000041 0.387656 -0.024067 0.471723 Mulliken charges: 1 1 C -0.225184 2 H 0.207355 3 C -0.433348 4 H 0.218415 5 H 0.223826 6 C -0.433291 7 H 0.223830 8 H 0.218397 9 C -0.225184 10 H 0.207355 11 C -0.433291 12 H 0.218397 13 H 0.223830 14 C -0.433348 15 H 0.223826 16 H 0.218415 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017829 3 C 0.008893 6 C 0.008936 9 C -0.017829 11 C 0.008937 14 C 0.008893 APT charges: 1 1 C -0.212130 2 H 0.027389 3 C 0.084077 4 H 0.017986 5 H -0.009707 6 C 0.083997 7 H -0.009669 8 H 0.018058 9 C -0.212130 10 H 0.027389 11 C 0.083997 12 H 0.018058 13 H -0.009669 14 C 0.084077 15 H -0.009707 16 H 0.017987 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184741 3 C 0.092356 6 C 0.092385 9 C -0.184741 11 C 0.092385 14 C 0.092356 Electronic spatial extent (au): = 570.0024 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= -44.3740 YY= -35.6392 ZZ= -36.8755 XY= 0.0000 XZ= 2.0255 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4111 YY= 3.3237 ZZ= 2.0874 XY= 0.0000 XZ= 2.0255 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0019 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0008 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0003 YYZ= 0.0000 XYZ= 0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7688 YYYY= -308.2399 ZZZZ= -86.5032 XXXY= 0.0000 XXXZ= 13.2390 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6565 ZZZY= 0.0000 XXYY= -111.4983 XXZZ= -73.4839 YYZZ= -68.8336 XXYZ= 0.0000 YYXZ= 4.0294 ZZXY= 0.0000 N-N= 2.317376115148D+02 E-N=-1.001815532393D+03 KE= 2.312256778554D+02 Exact polarizability: 64.148 0.000 70.968 5.782 0.000 49.770 Approx polarizability: 63.832 0.000 69.230 7.385 0.000 45.878 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 --- -818.0966 -0.9806 0.0005 0.0006 0.0008 6.1896 Low frequencies --- 7.7762 209.6568 395.5608 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0168770 2.5537929 0.4530803 Diagonal vibrational hyperpolarizability: -0.0000022 -0.0612931 0.0000099 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 -- -818.0966 209.6568 395.5608 Red. masses -- 9.8844 2.2196 6.7647 Frc consts -- 3.8977 0.0575 0.6236 IR Inten -- 5.7920 1.5762 0.0000 Raman Activ -- 0.0005 0.0000 17.0743 Depolar (P) -- 0.2842 0.7368 0.3799 Depolar (U) -- 0.4426 0.8485 0.5507 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 2 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 3 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 4 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 5 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 8 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 9 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 10 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 11 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 12 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 13 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 14 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 15 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 16 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 4 5 6 A A A Frequencies -- 418.9844 421.9886 497.0980 Red. masses -- 4.3768 1.9974 1.8041 Frc consts -- 0.4527 0.2096 0.2627 IR Inten -- 0.0000 6.3448 0.0000 Raman Activ -- 17.2660 0.0001 3.8879 Depolar (P) -- 0.7500 0.7500 0.5441 Depolar (U) -- 0.8571 0.8571 0.7048 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 3 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 4 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 5 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 7 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 8 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 11 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 13 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 16 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 527.9219 574.6386 876.0537 Red. masses -- 1.5778 2.6350 1.6023 Frc consts -- 0.2591 0.5127 0.7245 IR Inten -- 1.2880 0.0000 170.9037 Raman Activ -- 0.0000 36.1028 0.0000 Depolar (P) -- 0.7500 0.7493 0.7485 Depolar (U) -- 0.8571 0.8567 0.8562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 3 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 4 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 5 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 6 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 7 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 8 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 9 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 10 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 11 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 12 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 13 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 14 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 15 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 16 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 10 11 12 A A A Frequencies -- 876.4973 904.7947 909.5257 Red. masses -- 1.3914 1.1814 1.1443 Frc consts -- 0.6298 0.5698 0.5577 IR Inten -- 0.0001 30.1576 0.0011 Raman Activ -- 9.7542 0.0001 0.7392 Depolar (P) -- 0.7234 0.2817 0.7500 Depolar (U) -- 0.8395 0.4395 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 2 1 0.41 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 3 6 0.01 -0.04 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 4 1 0.31 -0.02 -0.16 -0.42 -0.02 0.17 -0.21 0.11 0.26 5 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 6 6 0.01 0.04 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 7 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.19 0.07 8 1 0.31 0.02 -0.16 0.42 -0.02 -0.17 0.21 0.11 -0.25 9 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 10 1 -0.41 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 12 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.25 13 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.19 0.07 14 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 15 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 16 1 -0.31 -0.02 0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.26 13 14 15 A A A Frequencies -- 1019.0348 1087.1270 1097.1029 Red. masses -- 1.2969 1.9460 1.2737 Frc consts -- 0.7935 1.3551 0.9032 IR Inten -- 3.5112 0.0000 38.4858 Raman Activ -- 0.0001 36.0718 0.0000 Depolar (P) -- 0.2226 0.1280 0.7499 Depolar (U) -- 0.3642 0.2270 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 3 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 4 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 -0.11 0.14 0.20 5 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.24 -0.08 -0.05 6 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 7 1 0.24 0.29 -0.10 0.03 -0.09 -0.01 0.25 0.08 -0.05 8 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 9 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 11 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 12 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 13 1 -0.24 0.29 0.10 -0.03 -0.09 0.01 0.25 -0.08 -0.05 14 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 15 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.24 0.08 -0.05 16 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 -0.11 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.1768 1135.2572 1136.8387 Red. masses -- 1.0526 1.7020 1.0261 Frc consts -- 0.7603 1.2924 0.7813 IR Inten -- 0.0000 4.3065 2.7764 Raman Activ -- 3.5450 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.7059 Depolar (U) -- 0.8571 0.8571 0.8276 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 3 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 4 1 0.26 0.16 0.10 0.31 0.26 0.09 0.24 0.12 0.06 5 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 6 6 0.01 0.01 0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 7 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 8 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 -0.24 0.12 -0.06 9 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 12 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 0.24 0.12 0.06 13 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 15 1 -0.23 0.25 0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 16 1 0.26 -0.16 0.10 0.31 -0.26 0.09 -0.24 0.12 -0.06 19 20 21 A A A Frequencies -- 1164.6082 1221.6306 1246.8519 Red. masses -- 1.2575 1.1705 1.2331 Frc consts -- 1.0049 1.0292 1.1295 IR Inten -- 0.0000 0.0000 0.0005 Raman Activ -- 20.9299 12.3887 7.7213 Depolar (P) -- 0.6617 0.0851 0.7500 Depolar (U) -- 0.7964 0.1569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 0.19 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.06 -0.01 0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 5 1 -0.16 0.00 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 6 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 7 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 8 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 10 1 -0.19 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 13 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 14 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.06 0.01 0.02 15 1 0.16 0.00 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 16 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 22 23 24 A A A Frequencies -- 1266.6329 1367.7678 1391.4984 Red. masses -- 1.3425 1.4603 1.8737 Frc consts -- 1.2690 1.6096 2.1375 IR Inten -- 6.2119 2.9371 0.0000 Raman Activ -- 0.0006 0.0001 23.8252 Depolar (P) -- 0.7500 0.1059 0.2098 Depolar (U) -- 0.8571 0.1916 0.3468 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 4 1 0.23 -0.03 -0.14 -0.14 -0.09 -0.02 0.12 0.10 0.06 5 1 0.40 0.08 -0.07 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 6 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 8 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 14 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 0.40 -0.08 -0.07 0.19 -0.19 0.02 0.19 -0.39 0.03 16 1 0.23 0.03 -0.14 0.14 -0.09 0.02 -0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8616 1414.2990 1575.1725 Red. masses -- 1.3655 1.9626 1.4005 Frc consts -- 1.6038 2.3130 2.0474 IR Inten -- 0.0002 1.1760 4.9221 Raman Activ -- 26.1518 0.0058 0.0000 Depolar (P) -- 0.7500 0.7500 0.2668 Depolar (U) -- 0.8571 0.8571 0.4212 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 4 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 5 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 6 6 -0.03 0.05 -0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 7 1 -0.08 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 12 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 13 1 -0.08 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 14 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 15 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.8655 1677.6220 1679.3764 Red. masses -- 1.2440 1.4321 1.2231 Frc consts -- 1.8902 2.3748 2.0325 IR Inten -- 0.0000 0.1951 11.5188 Raman Activ -- 18.3644 0.0026 0.0000 Depolar (P) -- 0.7500 0.7277 0.7500 Depolar (U) -- 0.8571 0.8424 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 4 1 0.07 0.19 0.29 -0.01 0.08 0.28 0.07 0.15 0.32 5 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 6 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 7 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 8 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 11 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 12 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.32 13 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 14 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 15 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 16 1 0.07 -0.19 0.29 0.01 0.08 -0.28 0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.6203 1731.9817 3299.3036 Red. masses -- 1.2186 2.5169 1.0604 Frc consts -- 2.0280 4.4483 6.8011 IR Inten -- 0.0000 0.0000 18.7551 Raman Activ -- 18.7161 3.4007 0.4288 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.10 0.00 0.26 3 6 0.01 0.06 0.03 0.02 0.12 0.03 0.01 -0.03 -0.01 4 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 -0.12 0.35 -0.18 5 1 0.07 -0.33 0.05 0.04 -0.32 0.06 0.05 0.01 0.28 6 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 0.03 -0.01 7 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.22 8 1 -0.06 0.15 -0.32 0.03 -0.02 0.22 -0.10 -0.29 -0.15 9 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 10 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.10 0.00 0.26 11 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 -0.03 -0.01 12 1 0.06 0.15 0.32 0.03 0.02 0.22 -0.10 0.29 -0.15 13 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 0.04 0.01 0.22 14 6 -0.01 0.06 -0.03 0.02 -0.12 0.03 0.01 0.03 -0.01 15 1 -0.07 -0.33 -0.05 0.04 0.32 0.06 0.05 -0.01 0.28 16 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 -0.12 -0.35 -0.18 34 35 36 A A A Frequencies -- 3299.8154 3304.1136 3306.1736 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7933 6.8397 6.8078 IR Inten -- 0.1621 0.0183 42.1173 Raman Activ -- 48.3780 149.5876 0.0542 Depolar (P) -- 0.7500 0.2674 0.4182 Depolar (U) -- 0.8571 0.4220 0.5898 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 2 1 -0.01 0.00 -0.03 -0.14 0.00 -0.36 0.00 0.00 0.01 3 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 0.03 0.02 4 1 -0.10 0.29 -0.15 0.10 -0.30 0.16 0.11 -0.30 0.16 5 1 0.05 0.01 0.30 -0.04 -0.01 -0.24 -0.05 -0.01 -0.33 6 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 7 1 -0.06 0.01 -0.34 -0.04 0.01 -0.22 0.06 -0.02 0.34 8 1 0.12 0.35 0.18 0.10 0.29 0.15 -0.11 -0.32 -0.17 9 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 10 1 -0.01 0.00 -0.03 0.14 0.00 0.36 0.00 0.00 -0.01 11 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 12 1 0.12 -0.35 0.18 -0.10 0.29 -0.15 0.11 -0.32 0.17 13 1 -0.06 -0.01 -0.34 0.04 0.01 0.22 -0.06 -0.02 -0.34 14 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 15 1 0.05 -0.01 0.30 0.04 -0.01 0.24 0.05 -0.01 0.33 16 1 -0.10 -0.29 -0.15 -0.10 -0.30 -0.16 -0.11 -0.30 -0.16 37 38 39 A A A Frequencies -- 3317.1248 3319.6994 3372.7526 Red. masses -- 1.0877 1.0837 1.1146 Frc consts -- 7.0517 7.0362 7.4705 IR Inten -- 26.6083 0.0005 6.1288 Raman Activ -- 0.0005 319.7166 0.0490 Depolar (P) -- 0.7498 0.1416 0.5883 Depolar (U) -- 0.8570 0.2481 0.7408 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 4 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.30 0.14 5 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 0.06 0.03 0.37 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 7 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 -0.06 0.03 -0.35 8 1 0.02 0.08 0.04 0.04 0.12 0.06 -0.10 -0.28 -0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 0.10 -0.28 0.14 13 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 0.06 0.03 0.35 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 -0.04 0.01 -0.21 0.04 -0.01 0.26 -0.06 0.03 -0.37 16 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.30 -0.14 40 41 42 A A A Frequencies -- 3378.3805 3378.7407 3383.2614 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4950 7.4899 7.5006 IR Inten -- 0.0018 0.0256 43.2761 Raman Activ -- 124.3759 92.9840 0.0524 Depolar (P) -- 0.6458 0.7500 0.7500 Depolar (U) -- 0.7848 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 4 1 0.09 -0.28 0.13 -0.10 0.28 -0.14 -0.09 0.26 -0.13 5 1 0.06 0.03 0.34 -0.06 -0.03 -0.38 -0.05 -0.03 -0.35 6 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.06 -0.03 0.36 0.06 -0.03 0.37 -0.06 0.03 -0.37 8 1 0.10 0.29 0.14 0.09 0.27 0.13 -0.09 -0.27 -0.13 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 12 1 -0.10 0.29 -0.14 0.09 -0.27 0.13 -0.09 0.27 -0.13 13 1 -0.06 -0.03 -0.36 0.06 0.03 0.37 -0.06 -0.03 -0.37 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.06 0.03 -0.34 -0.06 0.03 -0.38 -0.05 0.03 -0.35 16 1 -0.09 -0.28 -0.13 -0.10 -0.28 -0.14 -0.09 -0.26 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.20466 447.57007 730.37917 X 0.99990 0.00000 0.01382 Y 0.00000 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22028 0.19352 0.11859 Rotational constants (GHZ): 4.58983 4.03231 2.47096 1 imaginary frequencies ignored. Zero-point vibrational energy 400691.6 (Joules/Mol) 95.76760 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.65 569.12 602.82 607.15 715.21 (Kelvin) 759.56 826.78 1260.44 1261.08 1301.80 1308.60 1466.16 1564.13 1578.48 1592.98 1633.38 1635.66 1675.61 1757.65 1793.94 1822.40 1967.91 2002.05 2031.35 2034.86 2266.32 2310.48 2413.72 2416.24 2418.03 2491.93 4746.96 4747.69 4753.88 4756.84 4772.60 4776.30 4852.63 4860.73 4861.25 4867.75 Zero-point correction= 0.152615 (Hartree/Particle) Thermal correction to Energy= 0.157976 Thermal correction to Enthalpy= 0.158920 Thermal correction to Gibbs Free Energy= 0.124109 Sum of electronic and zero-point Energies= -231.466707 Sum of electronic and thermal Energies= -231.461346 Sum of electronic and thermal Enthalpies= -231.460402 Sum of electronic and thermal Free Energies= -231.495214 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.131 20.854 73.267 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.354 14.892 7.782 Vibration 1 0.642 1.826 2.047 Vibration 2 0.762 1.480 0.979 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.820528D-57 -57.085906 -131.445157 Total V=0 0.129464D+14 13.112149 30.191839 Vib (Bot) 0.218744D-69 -69.660064 -160.398226 Vib (Bot) 1 0.947470D+00 -0.023434 -0.053960 Vib (Bot) 2 0.452051D+00 -0.344813 -0.793961 Vib (Bot) 3 0.419408D+00 -0.377363 -0.868910 Vib (Bot) 4 0.415467D+00 -0.381464 -0.878353 Vib (Bot) 5 0.331476D+00 -0.479548 -1.104200 Vib (Bot) 6 0.303527D+00 -0.517803 -1.192286 Vib (Bot) 7 0.266602D+00 -0.574137 -1.322000 Vib (V=0) 0.345137D+01 0.537991 1.238771 Vib (V=0) 1 0.157131D+01 0.196261 0.451908 Vib (V=0) 2 0.117405D+01 0.069688 0.160463 Vib (V=0) 3 0.115261D+01 0.061683 0.142031 Vib (V=0) 4 0.115009D+01 0.060731 0.139837 Vib (V=0) 5 0.109990D+01 0.041352 0.095216 Vib (V=0) 6 0.108492D+01 0.035397 0.081504 Vib (V=0) 7 0.106664D+01 0.028016 0.064510 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128340D+06 5.108360 11.762435 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097299 0.000142135 -0.000054355 2 1 -0.000002048 -0.000014601 0.000019783 3 6 -0.000157860 0.000019845 0.000040019 4 1 0.000010371 0.000018502 -0.000003925 5 1 0.000014381 -0.000006368 -0.000010658 6 6 -0.000036714 -0.000158511 0.000062032 7 1 0.000027560 0.000016306 -0.000023022 8 1 -0.000010754 -0.000017304 -0.000005070 9 6 -0.000097453 0.000142163 0.000054346 10 1 0.000002009 -0.000014596 -0.000019761 11 6 0.000036826 -0.000158551 -0.000061952 12 1 0.000010736 -0.000017323 0.000005019 13 1 -0.000027549 0.000016336 0.000023006 14 6 0.000158007 0.000019865 -0.000040043 15 1 -0.000014383 -0.000006393 0.000010649 16 1 -0.000010427 0.000018497 0.000003932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158551 RMS 0.000062363 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000140309 RMS 0.000028085 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 --- -0.07452 0.00547 0.01089 0.01454 0.01662 Eigenvalues --- 0.02068 0.02899 0.03079 0.04506 0.04658 Eigenvalues --- 0.04986 0.05223 0.06162 0.06297 0.06413 Eigenvalues --- 0.06662 0.06709 0.06837 0.07155 0.08309 Eigenvalues --- 0.08357 0.08694 0.10394 0.12715 0.13936 Eigenvalues --- 0.16246 0.17240 0.18078 0.36646 0.38839 Eigenvalues --- 0.38934 0.39064 0.39135 0.39259 0.39261 Eigenvalues --- 0.39647 0.39725 0.39825 0.39830 0.47160 Eigenvalues --- 0.51467 0.54398 Eigenvectors required to have negative eigenvalues: R9 R6 R2 R12 R3 1 0.55183 -0.55171 0.14748 0.14748 -0.14747 R11 D42 D4 D35 D11 1 -0.14747 -0.11267 -0.11267 -0.11255 -0.11255 Angle between quadratic step and forces= 66.48 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029730 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 0.00002 0.00000 0.00004 0.00004 2.03306 R2 2.62531 -0.00001 0.00000 0.00003 0.00003 2.62534 R3 2.62533 -0.00014 0.00000 0.00001 0.00001 2.62534 R4 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R5 2.02998 0.00001 0.00000 0.00004 0.00004 2.03002 R6 3.81940 -0.00006 0.00000 -0.00134 -0.00134 3.81806 R7 2.02993 0.00002 0.00000 0.00009 0.00009 2.03002 R8 2.03333 -0.00002 0.00000 0.00000 0.00000 2.03333 R9 3.82054 0.00000 0.00000 -0.00248 -0.00248 3.81806 R10 2.03302 0.00002 0.00000 0.00004 0.00004 2.03306 R11 2.62533 -0.00014 0.00000 0.00001 0.00001 2.62534 R12 2.62531 -0.00001 0.00000 0.00003 0.00003 2.62534 R13 2.03333 -0.00002 0.00000 0.00000 0.00000 2.03333 R14 2.02993 0.00002 0.00000 0.00009 0.00009 2.03002 R15 2.02998 0.00001 0.00000 0.00004 0.00004 2.03002 R16 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 A1 2.06291 0.00000 0.00000 -0.00008 -0.00008 2.06283 A2 2.06268 0.00003 0.00000 0.00015 0.00015 2.06283 A3 2.10355 -0.00004 0.00000 -0.00041 -0.00041 2.10314 A4 2.07726 -0.00002 0.00000 -0.00019 -0.00019 2.07707 A5 2.07480 0.00001 0.00000 -0.00006 -0.00006 2.07474 A6 1.77728 0.00002 0.00000 0.00034 0.00034 1.77762 A7 1.98667 0.00000 0.00000 -0.00016 -0.00016 1.98651 A8 1.75511 0.00000 0.00000 0.00018 0.00018 1.75528 A9 1.68297 0.00000 0.00000 0.00019 0.00019 1.68316 A10 2.07488 0.00002 0.00000 -0.00014 -0.00014 2.07474 A11 2.07732 -0.00002 0.00000 -0.00024 -0.00024 2.07708 A12 1.77705 0.00002 0.00000 0.00057 0.00057 1.77762 A13 1.98688 0.00000 0.00000 -0.00036 -0.00036 1.98651 A14 1.68246 0.00000 0.00000 0.00071 0.00071 1.68316 A15 1.75524 0.00000 0.00000 0.00005 0.00005 1.75528 A16 2.06268 0.00003 0.00000 0.00015 0.00015 2.06283 A17 2.06291 0.00000 0.00000 -0.00008 -0.00008 2.06283 A18 2.10355 -0.00004 0.00000 -0.00041 -0.00041 2.10314 A19 1.77705 0.00002 0.00000 0.00057 0.00057 1.77762 A20 1.75524 0.00000 0.00000 0.00005 0.00005 1.75528 A21 1.68246 0.00000 0.00000 0.00070 0.00070 1.68316 A22 2.07732 -0.00002 0.00000 -0.00024 -0.00024 2.07708 A23 2.07488 0.00002 0.00000 -0.00014 -0.00014 2.07474 A24 1.98688 0.00000 0.00000 -0.00036 -0.00036 1.98651 A25 1.77728 0.00002 0.00000 0.00035 0.00035 1.77762 A26 1.68297 0.00000 0.00000 0.00019 0.00019 1.68316 A27 1.75511 0.00000 0.00000 0.00018 0.00018 1.75528 A28 2.07480 0.00001 0.00000 -0.00006 -0.00006 2.07474 A29 2.07726 -0.00002 0.00000 -0.00019 -0.00019 2.07707 A30 1.98667 0.00000 0.00000 -0.00016 -0.00016 1.98651 D1 -0.31493 -0.00002 0.00000 -0.00064 -0.00064 -0.31557 D2 -2.87119 0.00000 0.00000 0.00015 0.00015 -2.87103 D3 1.59252 -0.00001 0.00000 -0.00027 -0.00027 1.59224 D4 -3.10309 0.00000 0.00000 0.00040 0.00040 -3.10268 D5 0.62384 0.00003 0.00000 0.00119 0.00119 0.62503 D6 -1.19564 0.00001 0.00000 0.00077 0.00077 -1.19487 D7 2.87175 -0.00002 0.00000 -0.00071 -0.00071 2.87103 D8 0.31480 0.00001 0.00000 0.00077 0.00077 0.31557 D9 -1.59268 0.00000 0.00000 0.00043 0.00043 -1.59224 D10 -0.62323 -0.00004 0.00000 -0.00180 -0.00180 -0.62503 D11 3.10300 -0.00002 0.00000 -0.00032 -0.00032 3.10268 D12 1.19553 -0.00003 0.00000 -0.00065 -0.00065 1.19487 D13 0.95944 0.00002 0.00000 0.00006 0.00006 0.95950 D14 -1.15836 0.00001 0.00000 -0.00003 -0.00003 -1.15839 D15 3.10449 0.00001 0.00000 0.00004 0.00004 3.10453 D16 3.10449 0.00001 0.00000 0.00004 0.00004 3.10453 D17 0.98669 0.00000 0.00000 -0.00005 -0.00005 0.98664 D18 -1.03365 -0.00001 0.00000 0.00003 0.00003 -1.03362 D19 -1.15836 0.00001 0.00000 -0.00003 -0.00003 -1.15839 D20 3.00702 0.00000 0.00000 -0.00012 -0.00012 3.00690 D21 0.98669 0.00000 0.00000 -0.00005 -0.00005 0.98664 D22 -0.95939 -0.00004 0.00000 -0.00011 -0.00011 -0.95950 D23 -3.10447 -0.00002 0.00000 -0.00007 -0.00007 -3.10454 D24 1.15828 -0.00002 0.00000 0.00011 0.00011 1.15839 D25 1.15828 -0.00002 0.00000 0.00011 0.00011 1.15839 D26 -0.98680 0.00000 0.00000 0.00015 0.00015 -0.98664 D27 -3.00724 0.00001 0.00000 0.00034 0.00034 -3.00690 D28 -3.10447 -0.00002 0.00000 -0.00007 -0.00007 -3.10454 D29 1.03364 0.00000 0.00000 -0.00003 -0.00003 1.03362 D30 -0.98680 0.00000 0.00000 0.00015 0.00015 -0.98664 D31 -1.59268 0.00000 0.00000 0.00043 0.00043 -1.59224 D32 0.31480 0.00001 0.00000 0.00077 0.00077 0.31557 D33 2.87175 -0.00002 0.00000 -0.00072 -0.00072 2.87103 D34 1.19553 -0.00003 0.00000 -0.00065 -0.00065 1.19487 D35 3.10300 -0.00002 0.00000 -0.00032 -0.00032 3.10268 D36 -0.62323 -0.00004 0.00000 -0.00180 -0.00180 -0.62503 D37 1.59252 -0.00001 0.00000 -0.00027 -0.00027 1.59224 D38 -2.87119 0.00000 0.00000 0.00015 0.00015 -2.87103 D39 -0.31493 -0.00002 0.00000 -0.00064 -0.00064 -0.31557 D40 -1.19564 0.00001 0.00000 0.00077 0.00077 -1.19487 D41 0.62384 0.00003 0.00000 0.00120 0.00120 0.62503 D42 -3.10309 0.00000 0.00000 0.00040 0.00040 -3.10268 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001216 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-2.715485D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0211 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0217 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1958 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1829 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5247 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0184 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8773 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8306 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8279 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5602 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4269 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8821 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0215 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8176 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8396 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.3976 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.5676 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1829 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1958 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5247 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8176 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5676 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.3976 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0215 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.882 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8396 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8306 -DE/DX = 0.0 ! ! A26 A(3,14,15) 96.4269 -DE/DX = 0.0 ! ! A27 A(3,14,16) 100.5602 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8773 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0184 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8279 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0439 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5069 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2446 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7937 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.7433 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.5052 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 164.5391 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 18.0364 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.2538 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -35.7086 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.7888 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 68.4986 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.9719 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -66.3692 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 177.8742 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.8742 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 56.5331 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -59.2236 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -66.3692 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 172.2897 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 56.5331 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.9691 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.8729 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 66.3644 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 66.3645 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -56.5393 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -172.302 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.8728 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 59.2235 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -56.5393 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.2537 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0365 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.5392 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 68.4987 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7889 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.7085 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.2445 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -164.507 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -18.0439 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -68.5053 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 35.7432 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.7937 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-141|Freq|RHF|3-21G|C6H10|OI513|09-Dec-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,1.4032997674,0.000133417,0.3203419793|H,1.7646 746379,0.000288914,1.3336592728|C,0.9848317084,-1.2061752046,-0.227132 0844|H,1.2945518454,-2.1257585014,0.2378495287|H,0.8626190653,-1.27797 06742,-1.2919594935|C,0.984884435,1.206426272,-0.227231854|H,0.8621095 21,1.278060912,-1.291977326|H,1.2945512998,2.12605846,0.2376825062|C,- 1.40329991,-0.0001558759,-0.3203548809|H,-1.7646728513,-0.0000964483,- 1.3336728839|C,-0.9851277201,1.2062335068,0.2271919248|H,-1.2949787767 ,2.1257932668,-0.2377428836|H,-0.8623679062,1.2779162344,1.291935934|C ,-0.9845905339,-1.2063676025,0.2271479445|H,-0.8623641931,-1.278113251 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 16:34:13 2015.