Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1752. 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 25-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\daw11\Comp Phys\Optimising Transition States\DW_CHAIR_OPT2 .chk Default route: MaxDisk=10GB --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=15,38=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; 1/18=20,19=15/3(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; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- Chair Optimisation 2 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.68408 0.55797 -2.04868 H -1.50341 1.60467 -1.87904 C -0.66527 -0.19155 -2.62167 H 0.27333 0.2528 -2.88859 H -0.78901 -1.24084 -2.8143 C -2.92077 0.04516 -1.68029 H -3.15719 -0.99232 -1.82588 H -3.67533 0.66719 -1.24053 C -1.07923 -1.26168 -0.19397 H -1.26937 -2.31565 -0.29392 C 0.14365 -0.77807 -0.6398 H 0.8787 -1.42904 -1.07064 H 0.38857 0.26496 -0.56546 C -2.07278 -0.47418 0.37241 H -1.93859 0.58404 0.49732 H -3.00157 -0.897 0.70142 Add virtual bond connecting atoms C11 and C3 Dist= 4.19D+00. Add virtual bond connecting atoms H13 and C3 Dist= 4.45D+00. Add virtual bond connecting atoms H13 and H4 Dist= 4.40D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.31D+00. The following ModRedundant input section has been read: B 3 11 2.2000 B B 6 14 2.2000 B B 3 11 F B 6 14 F Iteration 1 RMS(Cart)= 0.02176326 RMS(Int)= 0.00422028 Iteration 2 RMS(Cart)= 0.00005362 RMS(Int)= 0.00422013 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00422013 Iteration 1 RMS(Cart)= 0.00147814 RMS(Int)= 0.00031006 Iteration 2 RMS(Cart)= 0.00012224 RMS(Int)= 0.00032402 Iteration 3 RMS(Cart)= 0.00002963 RMS(Int)= 0.00033074 Iteration 4 RMS(Cart)= 0.00001165 RMS(Int)= 0.00033358 Iteration 5 RMS(Cart)= 0.00000469 RMS(Int)= 0.00033479 Iteration 6 RMS(Cart)= 0.00000189 RMS(Int)= 0.00033528 Iteration 7 RMS(Cart)= 0.00000076 RMS(Int)= 0.00033548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 estimate D2E/DX2 ! ! R2 R(1,3) 1.3891 estimate D2E/DX2 ! ! R3 R(1,6) 1.3875 estimate D2E/DX2 ! ! R4 R(3,4) 1.0745 estimate D2E/DX2 ! ! R5 R(3,5) 1.074 estimate D2E/DX2 ! ! R6 R(3,11) 2.2 Frozen ! ! R7 R(3,13) 2.3483 estimate D2E/DX2 ! ! R8 R(4,13) 2.3258 estimate D2E/DX2 ! ! R9 R(6,7) 1.074 estimate D2E/DX2 ! ! R10 R(6,8) 1.0722 estimate D2E/DX2 ! ! R11 R(6,14) 2.2 Frozen ! ! R12 R(9,10) 1.0756 estimate D2E/DX2 ! ! R13 R(9,11) 1.3894 estimate D2E/DX2 ! ! R14 R(9,14) 1.3881 estimate D2E/DX2 ! ! R15 R(11,12) 1.0722 estimate D2E/DX2 ! ! R16 R(11,13) 1.0748 estimate D2E/DX2 ! ! R17 R(14,15) 1.074 estimate D2E/DX2 ! ! R18 R(14,16) 1.0722 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.8479 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.8493 estimate D2E/DX2 ! ! A3 A(3,1,6) 124.3028 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.433 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.1627 estimate D2E/DX2 ! ! A6 A(1,3,11) 91.7483 estimate D2E/DX2 ! ! A7 A(1,3,13) 81.4895 estimate D2E/DX2 ! ! A8 A(4,3,5) 117.4036 estimate D2E/DX2 ! ! A9 A(4,3,11) 91.099 estimate D2E/DX2 ! ! A10 A(5,3,11) 86.8138 estimate D2E/DX2 ! ! A11 A(5,3,13) 113.5873 estimate D2E/DX2 ! ! A12 A(1,6,7) 121.0564 estimate D2E/DX2 ! ! A13 A(1,6,8) 121.4857 estimate D2E/DX2 ! ! A14 A(1,6,14) 90.2375 estimate D2E/DX2 ! ! A15 A(7,6,8) 117.4575 estimate D2E/DX2 ! ! A16 A(7,6,14) 88.9582 estimate D2E/DX2 ! ! A17 A(8,6,14) 90.9885 estimate D2E/DX2 ! ! A18 A(10,9,11) 117.8267 estimate D2E/DX2 ! ! A19 A(10,9,14) 117.828 estimate D2E/DX2 ! ! A20 A(11,9,14) 124.3453 estimate D2E/DX2 ! ! A21 A(3,11,9) 92.5515 estimate D2E/DX2 ! ! A22 A(3,11,12) 93.1742 estimate D2E/DX2 ! ! A23 A(9,11,12) 121.368 estimate D2E/DX2 ! ! A24 A(9,11,13) 121.1332 estimate D2E/DX2 ! ! A25 A(12,11,13) 117.4988 estimate D2E/DX2 ! ! A26 A(4,13,11) 84.4986 estimate D2E/DX2 ! ! A27 A(6,14,9) 92.2046 estimate D2E/DX2 ! ! A28 A(6,14,15) 85.8313 estimate D2E/DX2 ! ! A29 A(6,14,16) 92.0307 estimate D2E/DX2 ! ! A30 A(9,14,15) 121.0732 estimate D2E/DX2 ! ! A31 A(9,14,16) 121.4787 estimate D2E/DX2 ! ! A32 A(15,14,16) 117.4478 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.2042 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.8956 estimate D2E/DX2 ! ! D3 D(2,1,3,11) 92.5623 estimate D2E/DX2 ! ! D4 D(2,1,3,13) 67.4169 estimate D2E/DX2 ! ! D5 D(6,1,3,4) -179.7494 estimate D2E/DX2 ! ! D6 D(6,1,3,5) -0.058 estimate D2E/DX2 ! ! D7 D(6,1,3,11) -87.3913 estimate D2E/DX2 ! ! D8 D(6,1,3,13) -112.5367 estimate D2E/DX2 ! ! D9 D(2,1,6,7) 179.9721 estimate D2E/DX2 ! ! D10 D(2,1,6,8) 0.2036 estimate D2E/DX2 ! ! D11 D(2,1,6,14) -91.101 estimate D2E/DX2 ! ! D12 D(3,1,6,7) -0.0743 estimate D2E/DX2 ! ! D13 D(3,1,6,8) -179.8428 estimate D2E/DX2 ! ! D14 D(3,1,6,14) 88.8526 estimate D2E/DX2 ! ! D15 D(1,3,11,9) 53.6787 estimate D2E/DX2 ! ! D16 D(1,3,11,12) 175.3013 estimate D2E/DX2 ! ! D17 D(4,3,11,9) 175.1739 estimate D2E/DX2 ! ! D18 D(4,3,11,12) -63.2036 estimate D2E/DX2 ! ! D19 D(5,3,11,9) -67.44 estimate D2E/DX2 ! ! D20 D(5,3,11,12) 54.1825 estimate D2E/DX2 ! ! D21 D(11,4,13,3) -51.5732 estimate D2E/DX2 ! ! D22 D(1,6,14,9) -57.4345 estimate D2E/DX2 ! ! D23 D(1,6,14,15) 63.5682 estimate D2E/DX2 ! ! D24 D(1,6,14,16) -179.0531 estimate D2E/DX2 ! ! D25 D(7,6,14,9) 63.6228 estimate D2E/DX2 ! ! D26 D(7,6,14,15) -175.3744 estimate D2E/DX2 ! ! D27 D(7,6,14,16) -57.9957 estimate D2E/DX2 ! ! D28 D(8,6,14,9) -178.9306 estimate D2E/DX2 ! ! D29 D(8,6,14,15) -57.9278 estimate D2E/DX2 ! ! D30 D(8,6,14,16) 59.4508 estimate D2E/DX2 ! ! D31 D(10,9,11,3) 95.581 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 0.2978 estimate D2E/DX2 ! ! D33 D(10,9,11,13) -179.6918 estimate D2E/DX2 ! ! D34 D(14,9,11,3) -84.379 estimate D2E/DX2 ! ! D35 D(14,9,11,12) -179.6623 estimate D2E/DX2 ! ! D36 D(14,9,11,13) 0.3481 estimate D2E/DX2 ! ! D37 D(10,9,14,6) -93.5063 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -179.9669 estimate D2E/DX2 ! ! D39 D(10,9,14,16) 0.2292 estimate D2E/DX2 ! ! D40 D(11,9,14,6) 86.4537 estimate D2E/DX2 ! ! D41 D(11,9,14,15) -0.0069 estimate D2E/DX2 ! ! D42 D(11,9,14,16) -179.8107 estimate D2E/DX2 ! ! D43 D(9,11,13,4) -111.5486 estimate D2E/DX2 ! ! D44 D(12,11,13,4) 68.4614 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.676735 0.549686 -2.028576 2 1 0 -1.496260 1.596927 -1.862100 3 6 0 -0.663146 -0.198431 -2.613901 4 1 0 0.274283 0.247752 -2.890657 5 1 0 -0.785669 -1.248534 -2.802841 6 6 0 -2.906244 0.034674 -1.643737 7 1 0 -3.141218 -1.003545 -1.786340 8 1 0 -3.658292 0.654986 -1.197304 9 6 0 -1.088120 -1.252676 -0.215858 10 1 0 -1.278132 -2.306591 -0.316646 11 6 0 0.141436 -0.771076 -0.648012 12 1 0 0.878297 -1.423682 -1.073245 13 1 0 0.389120 0.271696 -0.567836 14 6 0 -2.087841 -0.463931 0.336569 15 1 0 -1.953812 0.594380 0.460910 16 1 0 -3.020002 -0.885188 0.657948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075639 0.000000 3 C 1.389118 2.117214 0.000000 4 H 2.154256 2.452147 1.074451 0.000000 5 H 2.151065 3.080030 1.073977 1.835778 0.000000 6 C 1.387455 2.115744 2.455005 3.422859 2.736236 7 H 2.148468 3.077999 2.733845 3.801435 2.577190 8 H 2.151434 2.450222 3.421399 4.300980 3.801724 9 C 2.623151 3.316162 2.653799 3.355887 2.604607 10 H 3.353790 4.203982 3.178039 3.944641 2.746484 11 C 2.637444 3.124660 2.199998 2.466802 2.393904 12 H 3.366752 3.922358 2.500181 2.541950 2.406441 13 H 2.545348 2.643108 2.348333 2.325782 2.947283 14 C 2.605828 3.071034 3.287176 4.062156 3.488145 15 H 2.505256 2.571153 3.427657 4.039500 3.925935 16 H 3.328760 3.851406 4.090404 4.972772 4.135375 6 7 8 9 10 6 C 0.000000 7 H 1.073986 0.000000 8 H 1.072224 1.834408 0.000000 9 C 2.646070 2.596862 3.347865 0.000000 10 H 3.145384 2.707217 3.900213 1.075639 0.000000 11 C 3.305912 3.482190 4.095523 1.389425 2.117258 12 H 4.095731 4.103842 4.991682 2.152011 2.449930 13 H 3.474647 3.946426 4.113963 2.151705 3.080647 14 C 2.200000 2.430541 2.463951 1.388070 2.116061 15 H 2.376959 3.002237 2.378781 2.149199 3.078436 16 H 2.481298 2.450152 2.494296 2.151918 2.450373 11 12 13 14 15 11 C 0.000000 12 H 1.072232 0.000000 13 H 1.074778 1.835493 0.000000 14 C 2.456301 3.421502 2.737596 0.000000 15 H 2.735734 3.800927 2.579103 1.073986 0.000000 16 H 3.422461 4.299272 3.803030 1.072224 1.834314 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271601 -1.225070 -0.346453 2 1 0 -0.350572 -1.520204 -1.377791 3 6 0 0.976985 -1.303879 0.257260 4 1 0 1.840486 -1.644570 -0.283796 5 1 0 1.116751 -1.021109 1.283873 6 6 0 -1.423327 -0.789818 0.293169 7 1 0 -1.403430 -0.483412 1.322327 8 1 0 -2.365766 -0.749387 -0.216575 9 6 0 0.261209 1.250263 0.338942 10 1 0 0.318029 1.605771 1.352542 11 6 0 1.430211 0.787675 -0.252623 12 1 0 2.360127 0.778728 0.281097 13 1 0 1.435209 0.425084 -1.264379 14 6 0 -0.975253 1.283343 -0.290984 15 1 0 -1.091544 0.940705 -1.302182 16 1 0 -1.848631 1.653310 0.209016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4027606 4.0878495 2.4757841 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 231.1391528188 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= 9.63D-03 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=4724673. 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) = -231.575966489 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0018 ********************************************************************** 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 -- -11.17236 -11.17114 -11.17039 -11.16962 -11.15546 Alpha occ. eigenvalues -- -11.15400 -1.09849 -1.02732 -0.95303 -0.87163 Alpha occ. eigenvalues -- -0.76293 -0.75457 -0.65472 -0.63849 -0.61566 Alpha occ. eigenvalues -- -0.58136 -0.54101 -0.51810 -0.50274 -0.49914 Alpha occ. eigenvalues -- -0.48199 -0.29382 -0.28029 Alpha virt. eigenvalues -- 0.13643 0.18785 0.26871 0.27701 0.28302 Alpha virt. eigenvalues -- 0.29413 0.33230 0.34398 0.37032 0.37171 Alpha virt. eigenvalues -- 0.38548 0.39114 0.42360 0.52863 0.55735 Alpha virt. eigenvalues -- 0.57602 0.60791 0.89417 0.89428 0.91276 Alpha virt. eigenvalues -- 0.94057 0.96687 1.00470 1.03794 1.05363 Alpha virt. eigenvalues -- 1.06034 1.08752 1.12247 1.15756 1.18190 Alpha virt. eigenvalues -- 1.22551 1.29225 1.30922 1.32203 1.34635 Alpha virt. eigenvalues -- 1.35864 1.37204 1.41698 1.42380 1.42935 Alpha virt. eigenvalues -- 1.48749 1.55448 1.61362 1.64181 1.72178 Alpha virt. eigenvalues -- 1.78337 1.83166 2.15251 2.16378 2.26945 Alpha virt. eigenvalues -- 2.75051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342178 0.404404 0.457677 -0.046808 -0.050361 0.454953 2 H 0.404404 0.454511 -0.038475 -0.001306 0.001837 -0.039079 3 C 0.457677 -0.038475 5.354472 0.392375 0.399529 -0.093579 4 H -0.046808 -0.001306 0.392375 0.457045 -0.020569 0.002366 5 H -0.050361 0.001837 0.399529 -0.020569 0.456138 0.001718 6 C 0.454953 -0.039079 -0.093579 0.002366 0.001718 5.351964 7 H -0.050258 0.001852 0.001639 0.000006 0.001376 0.398661 8 H -0.046725 -0.001282 0.002360 -0.000045 0.000005 0.391966 9 C -0.090117 0.000765 -0.051690 0.000921 -0.004149 -0.052569 10 H 0.000635 0.000004 0.000475 -0.000008 0.000487 0.000294 11 C -0.053439 0.000400 0.045271 -0.006458 -0.013708 -0.014536 12 H 0.000969 -0.000006 -0.005042 -0.000540 -0.000682 0.000070 13 H -0.005730 0.000631 -0.016511 -0.000893 0.001094 0.000438 14 C -0.057951 0.000208 -0.015400 0.000093 0.000457 0.048858 15 H -0.006063 0.000715 0.000498 -0.000004 0.000016 -0.016206 16 H 0.000913 -0.000005 0.000082 0.000000 -0.000001 -0.005313 7 8 9 10 11 12 1 C -0.050258 -0.046725 -0.090117 0.000635 -0.053439 0.000969 2 H 0.001852 -0.001282 0.000765 0.000004 0.000400 -0.000006 3 C 0.001639 0.002360 -0.051690 0.000475 0.045271 -0.005042 4 H 0.000006 -0.000045 0.000921 -0.000008 -0.006458 -0.000540 5 H 0.001376 0.000005 -0.004149 0.000487 -0.013708 -0.000682 6 C 0.398661 0.391966 -0.052569 0.000294 -0.014536 0.000070 7 H 0.455256 -0.020367 -0.003902 0.000559 0.000436 -0.000001 8 H -0.020367 0.454545 0.000883 -0.000007 0.000081 0.000000 9 C -0.003902 0.000883 5.328339 0.404901 0.456485 -0.046418 10 H 0.000559 -0.000007 0.404901 0.454334 -0.038444 -0.001321 11 C 0.000436 0.000081 0.456485 -0.038444 5.354746 0.392006 12 H -0.000001 0.000000 -0.046418 -0.001321 0.392006 0.455225 13 H 0.000015 -0.000003 -0.050367 0.001825 0.400788 -0.020685 14 C -0.012898 -0.006386 0.454970 -0.038763 -0.093523 0.002360 15 H 0.001036 -0.000618 -0.050434 0.001848 0.001771 0.000007 16 H -0.000531 -0.000638 -0.046045 -0.001307 0.002344 -0.000044 13 14 15 16 1 C -0.005730 -0.057951 -0.006063 0.000913 2 H 0.000631 0.000208 0.000715 -0.000005 3 C -0.016511 -0.015400 0.000498 0.000082 4 H -0.000893 0.000093 -0.000004 0.000000 5 H 0.001094 0.000457 0.000016 -0.000001 6 C 0.000438 0.048858 -0.016206 -0.005313 7 H 0.000015 -0.012898 0.001036 -0.000531 8 H -0.000003 -0.006386 -0.000618 -0.000638 9 C -0.050367 0.454970 -0.050434 -0.046045 10 H 0.001825 -0.038763 0.001848 -0.001307 11 C 0.400788 -0.093523 0.001771 0.002344 12 H -0.020685 0.002360 0.000007 -0.000044 13 H 0.459158 0.001846 0.001349 0.000006 14 C 0.001846 5.357572 0.400310 0.391694 15 H 0.001349 0.400310 0.459452 -0.020576 16 H 0.000006 0.391694 -0.020576 0.453558 Mulliken charges: 1 1 C -0.254275 2 H 0.214828 3 C -0.433681 4 H 0.223824 5 H 0.226812 6 C -0.430005 7 H 0.227120 8 H 0.226231 9 C -0.251573 10 H 0.214486 11 C -0.434219 12 H 0.224100 13 H 0.227039 14 C -0.433447 15 H 0.226898 16 H 0.225863 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039447 3 C 0.016955 6 C 0.023345 9 C -0.037087 11 C 0.016919 14 C 0.019315 Electronic spatial extent (au): = 570.1354 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0674 Y= -0.0028 Z= 0.0204 Tot= 0.0705 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4415 YY= -46.2390 ZZ= -36.5983 XY= -2.3287 XZ= 0.5511 YZ= 2.6769 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9848 YY= -6.8128 ZZ= 2.8280 XY= -2.3287 XZ= 0.5511 YZ= 2.6769 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2916 YYY= 0.5997 ZZZ= 0.1576 XYY= -0.1474 XXY= 0.0321 XXZ= 0.1009 XZZ= -0.0142 YZZ= -0.2756 YYZ= 0.4411 XYZ= 0.1812 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -314.0177 YYYY= -396.7594 ZZZZ= -91.0371 XXXY= -8.7449 XXXZ= 4.0137 YYYX= -10.9779 YYYZ= 12.9456 ZZZX= 1.1187 ZZZY= 5.5789 XXYY= -117.2290 XXZZ= -70.5960 YYZZ= -74.5493 XXYZ= 6.1495 YYXZ= 0.0146 ZZXY= -1.0941 N-N= 2.311391528188D+02 E-N=-1.000462192857D+03 KE= 2.311685015973D+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 -0.023954432 0.010311674 -0.065228299 2 1 0.000370692 0.000109567 0.000818322 3 6 -0.002615781 0.001274955 0.040608224 4 1 -0.005407093 0.001125746 -0.008281648 5 1 -0.005186092 0.006403143 -0.015257095 6 6 0.031990362 -0.001987840 0.027052680 7 1 -0.005977659 0.006019254 -0.013001947 8 1 -0.003335109 0.001785098 -0.008952112 9 6 0.026984067 -0.008691855 0.058791618 10 1 -0.000393899 -0.000069885 -0.000857263 11 6 -0.033141732 0.003428756 -0.024544271 12 1 0.003104580 -0.001077484 0.007827659 13 1 0.007614678 -0.007381213 0.016773988 14 6 0.001041761 -0.003719960 -0.040878372 15 1 0.005116014 -0.006117727 0.016789422 16 1 0.003789644 -0.001412229 0.008339095 ------------------------------------------------------------------- Cartesian Forces: Max 0.065228299 RMS 0.019172703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023711245 RMS 0.007277265 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01127 0.02175 0.02238 0.02242 0.02782 Eigenvalues --- 0.03500 0.03670 0.04249 0.05024 0.05399 Eigenvalues --- 0.05914 0.06022 0.07362 0.08092 0.08114 Eigenvalues --- 0.08131 0.08228 0.08828 0.09573 0.09976 Eigenvalues --- 0.12085 0.12637 0.14186 0.16000 0.16000 Eigenvalues --- 0.21106 0.32771 0.34639 0.36526 0.36526 Eigenvalues --- 0.36731 0.36731 0.36732 0.36949 0.36950 Eigenvalues --- 0.36950 0.41457 0.44337 0.47564 0.47591 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.80128041D-02 EMin= 1.12688168D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05249397 RMS(Int)= 0.00573845 Iteration 2 RMS(Cart)= 0.00459526 RMS(Int)= 0.00247632 Iteration 3 RMS(Cart)= 0.00002850 RMS(Int)= 0.00247611 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00247611 Iteration 1 RMS(Cart)= 0.00013469 RMS(Int)= 0.00009646 Iteration 2 RMS(Cart)= 0.00005485 RMS(Int)= 0.00010748 Iteration 3 RMS(Cart)= 0.00002234 RMS(Int)= 0.00011727 Iteration 4 RMS(Cart)= 0.00000910 RMS(Int)= 0.00012192 Iteration 5 RMS(Cart)= 0.00000370 RMS(Int)= 0.00012390 Iteration 6 RMS(Cart)= 0.00000151 RMS(Int)= 0.00012472 Iteration 7 RMS(Cart)= 0.00000061 RMS(Int)= 0.00012506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 0.00030 0.00000 0.00073 0.00073 2.03340 R2 2.62505 -0.01911 0.00000 -0.03721 -0.03678 2.58827 R3 2.62191 -0.01655 0.00000 -0.03260 -0.03296 2.58895 R4 2.03042 -0.00390 0.00000 -0.00748 -0.00802 2.02240 R5 2.02952 -0.00299 0.00000 -0.00736 -0.00736 2.02216 R6 4.15739 0.01412 0.00000 0.00000 0.00000 4.15740 R7 4.43771 0.00429 0.00000 0.03065 0.02960 4.46730 R8 4.39509 0.00667 0.00000 0.09840 0.09794 4.49303 R9 2.02954 -0.00278 0.00000 -0.00687 -0.00687 2.02267 R10 2.02621 -0.00036 0.00000 -0.00087 -0.00087 2.02534 R11 4.15740 0.02371 0.00000 0.00000 0.00000 4.15740 R12 2.03266 0.00022 0.00000 0.00054 0.00054 2.03320 R13 2.62563 -0.01694 0.00000 -0.03256 -0.03220 2.59344 R14 2.62307 -0.01551 0.00000 -0.03023 -0.03069 2.59239 R15 2.02622 -0.00032 0.00000 -0.00077 -0.00077 2.02545 R16 2.03104 -0.00297 0.00000 -0.01216 -0.01177 2.01927 R17 2.02954 -0.00345 0.00000 -0.00850 -0.00850 2.02104 R18 2.02621 -0.00024 0.00000 -0.00059 -0.00059 2.02562 A1 2.05683 0.00231 0.00000 0.01599 0.01585 2.07268 A2 2.05686 0.00232 0.00000 0.01604 0.01585 2.07271 A3 2.16949 -0.00464 0.00000 -0.03212 -0.03907 2.13042 A4 2.11941 -0.00346 0.00000 -0.02313 -0.02625 2.09316 A5 2.11469 0.00344 0.00000 0.02099 0.01586 2.13055 A6 1.60131 0.00650 0.00000 0.06461 0.06662 1.66793 A7 1.42226 0.00575 0.00000 0.05064 0.05350 1.47576 A8 2.04908 0.00008 0.00000 0.00286 -0.00006 2.04902 A9 1.58998 0.00179 0.00000 0.03439 0.03510 1.62508 A10 1.51519 0.00381 0.00000 0.03907 0.03763 1.55282 A11 1.98247 0.00226 0.00000 0.03379 0.03242 2.01490 A12 2.11283 0.00211 0.00000 0.00848 0.00082 2.11365 A13 2.12033 -0.00182 0.00000 -0.00591 -0.01188 2.10844 A14 1.57494 0.00469 0.00000 0.07723 0.07921 1.65415 A15 2.05002 -0.00035 0.00000 -0.00329 -0.00847 2.04155 A16 1.55261 0.00284 0.00000 0.03971 0.03917 1.59178 A17 1.58805 0.00715 0.00000 0.06292 0.06171 1.64976 A18 2.05646 0.00246 0.00000 0.01521 0.01477 2.07123 A19 2.05649 0.00245 0.00000 0.01517 0.01462 2.07111 A20 2.17024 -0.00492 0.00000 -0.03046 -0.03747 2.13277 A21 1.61533 0.00728 0.00000 0.07429 0.07588 1.69121 A22 1.62620 0.00459 0.00000 0.04507 0.04462 1.67082 A23 2.11827 -0.00289 0.00000 -0.01345 -0.01744 2.10083 A24 2.11417 0.00386 0.00000 0.01940 0.01509 2.12926 A25 2.05074 -0.00097 0.00000 -0.00598 -0.00881 2.04193 A26 1.47478 0.00483 0.00000 -0.01343 -0.01322 1.46155 A27 1.60927 0.00618 0.00000 0.07605 0.07746 1.68673 A28 1.49804 0.00223 0.00000 0.05245 0.05218 1.55022 A29 1.60624 0.00803 0.00000 0.06484 0.06351 1.66975 A30 2.11313 0.00254 0.00000 0.01120 0.00245 2.11558 A31 2.12020 -0.00227 0.00000 -0.00712 -0.01358 2.10662 A32 2.04985 -0.00032 0.00000 -0.00473 -0.01111 2.03874 D1 0.00356 -0.00691 0.00000 -0.08602 -0.08570 -0.08213 D2 3.13977 0.00736 0.00000 0.07736 0.07872 -3.06469 D3 1.61552 -0.00102 0.00000 -0.00736 -0.00757 1.60794 D4 1.17665 0.00100 0.00000 0.00591 0.00474 1.18139 D5 -3.13722 0.00280 0.00000 0.04593 0.04534 -3.09188 D6 -0.00101 0.01708 0.00000 0.20932 0.20975 0.20874 D7 -1.52527 0.00869 0.00000 0.12459 0.12346 -1.40181 D8 -1.96414 0.01072 0.00000 0.13787 0.13577 -1.82836 D9 3.14111 -0.00717 0.00000 -0.09710 -0.09721 3.04389 D10 0.00355 0.01019 0.00000 0.11672 0.11627 0.11982 D11 -1.59001 -0.00104 0.00000 -0.00429 -0.00342 -1.59343 D12 -0.00130 -0.01688 0.00000 -0.22906 -0.22825 -0.22954 D13 -3.13885 0.00047 0.00000 -0.01524 -0.01477 3.12957 D14 1.55077 -0.01076 0.00000 -0.13625 -0.13445 1.41632 D15 0.93687 0.00477 0.00000 0.03573 0.03317 0.97004 D16 3.05958 0.00294 0.00000 0.03298 0.03273 3.09232 D17 3.05736 0.00166 0.00000 0.01686 0.01555 3.07291 D18 -1.10311 -0.00017 0.00000 0.01411 0.01511 -1.08800 D19 -1.17705 0.00162 0.00000 0.01763 0.01554 -1.16151 D20 0.94566 -0.00021 0.00000 0.01488 0.01510 0.96077 D21 -0.90012 0.00009 0.00000 0.01340 0.01341 -0.88671 D22 -1.00242 -0.00330 0.00000 -0.01044 -0.00661 -1.00904 D23 1.10948 -0.00113 0.00000 -0.00386 -0.00151 1.10796 D24 -3.12507 -0.00196 0.00000 -0.01262 -0.01111 -3.13618 D25 1.11043 -0.00129 0.00000 -0.00364 -0.00153 1.10890 D26 -3.06086 0.00088 0.00000 0.00294 0.00358 -3.05729 D27 -1.01222 0.00005 0.00000 -0.00582 -0.00602 -1.01824 D28 -3.12293 -0.00169 0.00000 -0.00726 -0.00624 -3.12917 D29 -1.01103 0.00047 0.00000 -0.00068 -0.00114 -1.01217 D30 1.03761 -0.00036 0.00000 -0.00944 -0.01074 1.02688 D31 1.66820 0.00164 0.00000 -0.00533 -0.00613 1.66207 D32 0.00520 -0.00795 0.00000 -0.10274 -0.10252 -0.09732 D33 -3.13621 0.00153 0.00000 0.06085 0.06213 -3.07408 D34 -1.47269 0.01214 0.00000 0.13324 0.13132 -1.34137 D35 -3.13570 0.00255 0.00000 0.03583 0.03493 -3.10076 D36 0.00608 0.01203 0.00000 0.19942 0.19958 0.20566 D37 -1.63199 -0.00329 0.00000 -0.01174 -0.01053 -1.64253 D38 -3.14101 -0.00961 0.00000 -0.11873 -0.11867 3.02350 D39 0.00400 0.00977 0.00000 0.11076 0.11015 0.11416 D40 1.50890 -0.01379 0.00000 -0.15031 -0.14797 1.36093 D41 -0.00012 -0.02011 0.00000 -0.25730 -0.25611 -0.25623 D42 -3.13829 -0.00073 0.00000 -0.02781 -0.02729 3.11761 D43 -1.94689 -0.00376 0.00000 -0.08724 -0.09001 -2.03690 D44 1.19488 0.00537 0.00000 0.07024 0.06937 1.26424 Item Value Threshold Converged? Maximum Force 0.019636 0.000450 NO RMS Force 0.006699 0.000300 NO Maximum Displacement 0.181451 0.001800 NO RMS Displacement 0.055511 0.001200 NO Predicted change in Energy=-2.737422D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.698528 0.593662 -2.105434 2 1 0 -1.516751 1.643804 -1.957141 3 6 0 -0.688456 -0.186043 -2.603193 4 1 0 0.233545 0.264412 -2.907090 5 1 0 -0.831480 -1.220576 -2.836339 6 6 0 -2.874355 0.057580 -1.650475 7 1 0 -3.133609 -0.960530 -1.855147 8 1 0 -3.647233 0.685894 -1.254802 9 6 0 -1.057964 -1.295422 -0.137115 10 1 0 -1.233170 -2.353696 -0.220626 11 6 0 0.109736 -0.779526 -0.640882 12 1 0 0.868184 -1.431321 -1.026528 13 1 0 0.365796 0.252286 -0.533195 14 6 0 -2.072626 -0.494658 0.322407 15 1 0 -1.911808 0.543447 0.523100 16 1 0 -2.983614 -0.922865 0.690832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076027 0.000000 3 C 1.369653 2.109928 0.000000 4 H 2.117537 2.422533 1.070210 0.000000 5 H 2.139498 3.073640 1.070080 1.828790 0.000000 6 C 1.370014 2.110270 2.396910 3.358705 2.685757 7 H 2.130167 3.067114 2.671736 3.734273 2.515981 8 H 2.128269 2.439226 3.366421 4.238884 3.750246 9 C 2.802363 3.487410 2.729248 3.431302 2.709742 10 H 3.529303 4.367598 3.266811 4.027757 2.878762 11 C 2.701921 3.201645 2.200000 2.498167 2.429083 12 H 3.442761 4.001294 2.541597 2.610515 2.491724 13 H 2.617233 2.740060 2.363995 2.377607 2.984504 14 C 2.686783 3.174643 3.251201 4.040330 3.470602 15 H 2.637651 2.741979 3.435470 4.055441 3.945214 16 H 3.430802 3.968783 4.081820 4.970390 4.142613 6 7 8 9 10 6 C 0.000000 7 H 1.070351 0.000000 8 H 1.071763 1.826180 0.000000 9 C 2.723995 2.715159 3.446615 0.000000 10 H 3.248416 2.867794 4.017005 1.075925 0.000000 11 C 3.259574 3.467923 4.079114 1.372388 2.111402 12 H 4.075872 4.113709 4.992364 2.125928 2.432271 13 H 3.432900 3.932470 4.100382 2.139947 3.073359 14 C 2.200000 2.466671 2.522039 1.371832 2.110828 15 H 2.426312 3.067703 2.488559 2.132223 3.067102 16 H 2.540655 2.550672 2.610362 2.128949 2.437640 11 12 13 14 15 11 C 0.000000 12 H 1.071823 0.000000 13 H 1.068551 1.824912 0.000000 14 C 2.402453 3.368283 2.689960 0.000000 15 H 2.681744 3.745586 2.527452 1.069487 0.000000 16 H 3.370878 4.247847 3.754700 1.071912 1.823999 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 -1.351095 -0.028248 -0.325771 2 1 0 -1.689485 -0.028055 -1.347204 3 6 0 -1.042879 -1.224380 0.266025 4 1 0 -1.212109 -2.140232 -0.261162 5 1 0 -0.768215 -1.293673 1.297930 6 6 0 -1.099706 1.171776 0.285525 7 1 0 -0.847700 1.220910 1.324626 8 1 0 -1.339192 2.096317 -0.200836 9 6 0 1.376713 0.037430 0.312968 10 1 0 1.773584 0.057736 1.312817 11 6 0 1.093193 -1.177726 -0.258400 12 1 0 1.347675 -2.087314 0.248249 13 1 0 0.755031 -1.263395 -1.268404 14 6 0 1.025746 1.223683 -0.279949 15 1 0 0.728851 1.263633 -1.306623 16 1 0 1.239729 2.158866 0.198214 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5851966 3.8599122 2.4296628 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 230.7157545081 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= 9.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising Transition States\DW_CHAIR_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.784940 0.004718 -0.006072 0.619524 Ang= 76.57 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=4724589. 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) = -231.603076138 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0012 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 -0.010891989 0.006815216 -0.032070335 2 1 0.000258295 -0.000612863 0.000465944 3 6 0.012842493 -0.002467595 0.023633638 4 1 0.000179485 -0.000574608 -0.008239386 5 1 -0.004058310 0.002858871 -0.010256370 6 6 0.005929653 -0.003313371 0.028149957 7 1 -0.003888216 0.002042325 -0.007623347 8 1 -0.003540355 0.000282192 -0.004716861 9 6 0.013819269 -0.005396770 0.025185704 10 1 0.000007758 0.000534242 -0.000643740 11 6 -0.009601326 0.000080886 -0.024260209 12 1 0.004028595 0.000350966 0.004338981 13 1 0.005820003 -0.002087463 0.013420068 14 6 -0.014972159 0.002927343 -0.022506992 15 1 0.003121351 -0.001632424 0.009668457 16 1 0.000945453 0.000193053 0.005454491 ------------------------------------------------------------------- Cartesian Forces: Max 0.032070335 RMS 0.010933484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009520301 RMS 0.003118760 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.71D-02 DEPred=-2.74D-02 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 6.75D-01 DXNew= 5.0454D-01 2.0238D+00 Trust test= 9.90D-01 RLast= 6.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01074 0.02112 0.02250 0.02264 0.02644 Eigenvalues --- 0.03448 0.03771 0.04238 0.05198 0.05338 Eigenvalues --- 0.05886 0.06174 0.06963 0.08072 0.08126 Eigenvalues --- 0.08304 0.08440 0.08892 0.09173 0.09641 Eigenvalues --- 0.12325 0.13598 0.14006 0.15844 0.15899 Eigenvalues --- 0.20780 0.32738 0.34681 0.36526 0.36528 Eigenvalues --- 0.36730 0.36731 0.36765 0.36950 0.36950 Eigenvalues --- 0.36972 0.42154 0.44439 0.47578 0.52981 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.83382067D-03 EMin= 1.07350035D-02 Quartic linear search produced a step of 0.69094. Iteration 1 RMS(Cart)= 0.04965608 RMS(Int)= 0.00670123 Iteration 2 RMS(Cart)= 0.00408377 RMS(Int)= 0.00427288 Iteration 3 RMS(Cart)= 0.00002687 RMS(Int)= 0.00427278 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00427278 Iteration 1 RMS(Cart)= 0.00014504 RMS(Int)= 0.00010052 Iteration 2 RMS(Cart)= 0.00005661 RMS(Int)= 0.00011191 Iteration 3 RMS(Cart)= 0.00002273 RMS(Int)= 0.00012189 Iteration 4 RMS(Cart)= 0.00000913 RMS(Int)= 0.00012655 Iteration 5 RMS(Cart)= 0.00000367 RMS(Int)= 0.00012852 Iteration 6 RMS(Cart)= 0.00000148 RMS(Int)= 0.00012932 Iteration 7 RMS(Cart)= 0.00000059 RMS(Int)= 0.00012965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03340 -0.00049 0.00051 -0.00260 -0.00209 2.03130 R2 2.58827 0.00506 -0.02541 0.04059 0.01553 2.60380 R3 2.58895 0.00771 -0.02277 0.04719 0.02409 2.61304 R4 2.02240 0.00113 -0.00554 0.01262 0.00656 2.02896 R5 2.02216 0.00001 -0.00509 0.00455 -0.00053 2.02162 R6 4.15740 0.00143 0.00000 0.00000 0.00000 4.15740 R7 4.46730 0.00242 0.02045 0.08785 0.10788 4.57518 R8 4.49303 0.00519 0.06767 0.13229 0.19931 4.69234 R9 2.02267 0.00046 -0.00475 0.00619 0.00144 2.02411 R10 2.02534 0.00098 -0.00060 0.00477 0.00417 2.02951 R11 4.15740 0.00339 0.00000 0.00000 0.00000 4.15740 R12 2.03320 -0.00048 0.00037 -0.00242 -0.00205 2.03116 R13 2.59344 0.00422 -0.02225 0.03219 0.01028 2.60372 R14 2.59239 0.00769 -0.02120 0.04285 0.02128 2.61367 R15 2.02545 0.00108 -0.00053 0.00514 0.00461 2.03006 R16 2.01927 -0.00029 -0.00813 0.00080 -0.00732 2.01195 R17 2.02104 0.00070 -0.00587 0.00824 0.00237 2.02341 R18 2.02562 0.00099 -0.00041 0.00467 0.00427 2.02989 A1 2.07268 -0.00049 0.01095 -0.02016 -0.01004 2.06264 A2 2.07271 -0.00046 0.01095 -0.01928 -0.00910 2.06361 A3 2.13042 0.00045 -0.02700 0.03515 -0.00248 2.12794 A4 2.09316 0.00119 -0.01814 0.02775 0.00269 2.09585 A5 2.13055 -0.00155 0.01096 -0.02841 -0.02818 2.10236 A6 1.66793 0.00288 0.04603 0.01486 0.06215 1.73008 A7 1.47576 0.00346 0.03696 0.03174 0.07173 1.54749 A8 2.04902 -0.00078 -0.00004 -0.01126 -0.01876 2.03026 A9 1.62508 0.00131 0.02425 0.02431 0.04858 1.67366 A10 1.55282 0.00308 0.02600 0.03631 0.06239 1.61521 A11 2.01490 0.00272 0.02240 0.02768 0.04941 2.06431 A12 2.11365 -0.00124 0.00056 -0.01808 -0.03062 2.08303 A13 2.10844 0.00047 -0.00821 0.01405 -0.00483 2.10362 A14 1.65415 0.00155 0.05473 0.00975 0.06582 1.71997 A15 2.04155 -0.00095 -0.00585 -0.01074 -0.02718 2.01437 A16 1.59178 0.00298 0.02706 0.03386 0.06147 1.65324 A17 1.64976 0.00360 0.04264 0.02606 0.06720 1.71696 A18 2.07123 -0.00091 0.01020 -0.01941 -0.00977 2.06146 A19 2.07111 -0.00046 0.01010 -0.01364 -0.00432 2.06679 A20 2.13277 0.00089 -0.02589 0.03039 -0.00568 2.12709 A21 1.69121 0.00229 0.05243 0.01000 0.06352 1.75473 A22 1.67082 0.00244 0.03083 0.02468 0.05496 1.72577 A23 2.10083 0.00046 -0.01205 0.02248 0.00193 2.10275 A24 2.12926 0.00017 0.01043 -0.01695 -0.01619 2.11307 A25 2.04193 -0.00152 -0.00609 -0.01901 -0.03349 2.00844 A26 1.46155 -0.00023 -0.00914 -0.03704 -0.04673 1.41483 A27 1.68673 0.00203 0.05352 0.00089 0.05515 1.74188 A28 1.55022 0.00365 0.03605 0.04339 0.08058 1.63081 A29 1.66975 0.00315 0.04388 0.02211 0.06437 1.73412 A30 2.11558 -0.00139 0.00169 -0.02136 -0.03406 2.08152 A31 2.10662 0.00027 -0.00939 0.01481 -0.00498 2.10164 A32 2.03874 -0.00088 -0.00768 -0.00855 -0.02880 2.00994 D1 -0.08213 -0.00372 -0.05921 -0.04035 -0.09883 -0.18096 D2 -3.06469 0.00500 0.05439 0.05040 0.10420 -2.96050 D3 1.60794 -0.00029 -0.00523 0.00142 -0.00321 1.60474 D4 1.18139 -0.00020 0.00328 0.00241 0.00482 1.18621 D5 -3.09188 0.00081 0.03132 -0.00053 0.03035 -3.06153 D6 0.20874 0.00952 0.14493 0.09022 0.23338 0.44212 D7 -1.40181 0.00423 0.08530 0.04125 0.12597 -1.27584 D8 -1.82836 0.00433 0.09381 0.04223 0.13400 -1.69437 D9 3.04389 -0.00398 -0.06717 -0.03044 -0.09569 2.94820 D10 0.11982 0.00557 0.08033 0.05200 0.13044 0.25026 D11 -1.59343 0.00031 -0.00236 0.01297 0.01028 -1.58315 D12 -0.22954 -0.00851 -0.15770 -0.07033 -0.22501 -0.45455 D13 3.12957 0.00104 -0.01020 0.01211 0.00112 3.13069 D14 1.41632 -0.00422 -0.09290 -0.02692 -0.11904 1.29728 D15 0.97004 -0.00154 0.02292 -0.04969 -0.03059 0.93945 D16 3.09232 -0.00012 0.02262 -0.01968 0.00179 3.09411 D17 3.07291 0.00020 0.01074 -0.01629 -0.00764 3.06527 D18 -1.08800 0.00161 0.01044 0.01372 0.02474 -1.06326 D19 -1.16151 -0.00041 0.01074 -0.02548 -0.01789 -1.17940 D20 0.96077 0.00100 0.01044 0.00452 0.01449 0.97525 D21 -0.88671 0.00058 0.00926 0.02563 0.03490 -0.85182 D22 -1.00904 0.00155 -0.00457 0.02388 0.02381 -0.98523 D23 1.10796 0.00070 -0.00104 0.00776 0.00968 1.11764 D24 -3.13618 0.00027 -0.00768 0.00413 -0.00121 -3.13739 D25 1.10890 0.00075 -0.00105 0.01016 0.01155 1.12045 D26 -3.05729 -0.00011 0.00247 -0.00596 -0.00258 -3.05986 D27 -1.01824 -0.00054 -0.00416 -0.00958 -0.01347 -1.03171 D28 -3.12917 0.00033 -0.00431 0.00441 0.00112 -3.12805 D29 -1.01217 -0.00053 -0.00078 -0.01170 -0.01300 -1.02517 D30 1.02688 -0.00096 -0.00742 -0.01533 -0.02390 1.00298 D31 1.66207 0.00045 -0.00424 -0.00373 -0.00787 1.65420 D32 -0.09732 -0.00397 -0.07083 -0.04440 -0.11525 -0.21257 D33 -3.07408 0.00268 0.04293 0.05604 0.09972 -2.97436 D34 -1.34137 0.00455 0.09073 0.02015 0.10943 -1.23195 D35 -3.10076 0.00014 0.02414 -0.02052 0.00204 -3.09872 D36 0.20566 0.00678 0.13790 0.07992 0.21701 0.42267 D37 -1.64253 0.00018 -0.00728 0.01620 0.00916 -1.63337 D38 3.02350 -0.00516 -0.08200 -0.03238 -0.11183 2.91167 D39 0.11416 0.00524 0.07611 0.04638 0.12039 0.23454 D40 1.36093 -0.00396 -0.10224 -0.00812 -0.10889 1.25203 D41 -0.25623 -0.00930 -0.17696 -0.05670 -0.22988 -0.48611 D42 3.11761 0.00111 -0.01885 0.02206 0.00234 3.11995 D43 -2.03690 -0.00286 -0.06219 -0.03226 -0.09560 -2.13250 D44 1.26424 0.00340 0.04793 0.06124 0.10536 1.36960 Item Value Threshold Converged? Maximum Force 0.009497 0.000450 NO RMS Force 0.003127 0.000300 NO Maximum Displacement 0.169294 0.001800 NO RMS Displacement 0.052117 0.001200 NO Predicted change in Energy=-1.106952D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.726785 0.614585 -2.179277 2 1 0 -1.549559 1.665701 -2.040721 3 6 0 -0.678282 -0.171526 -2.604948 4 1 0 0.231424 0.284170 -2.947829 5 1 0 -0.848194 -1.181849 -2.912917 6 6 0 -2.878995 0.069223 -1.643534 7 1 0 -3.165439 -0.925846 -1.917530 8 1 0 -3.678648 0.703581 -1.309537 9 6 0 -1.033796 -1.315037 -0.072518 10 1 0 -1.204353 -2.373365 -0.150856 11 6 0 0.106302 -0.796865 -0.647046 12 1 0 0.891412 -1.448389 -0.983429 13 1 0 0.400601 0.211176 -0.471596 14 6 0 -2.083411 -0.506822 0.325024 15 1 0 -1.884822 0.505254 0.612687 16 1 0 -2.969790 -0.937544 0.752401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074919 0.000000 3 C 1.377870 2.110185 0.000000 4 H 2.129419 2.429686 1.073681 0.000000 5 H 2.130100 3.059605 1.069798 1.820990 0.000000 6 C 1.382762 2.115160 2.413590 3.379659 2.701975 7 H 2.123950 3.056527 2.688399 3.750244 2.534947 8 H 2.138724 2.448127 3.383209 4.260114 3.759940 9 C 2.939747 3.608967 2.801287 3.525005 2.849571 10 H 3.649010 4.472674 3.338774 4.116674 3.029116 11 C 2.774910 3.278481 2.200000 2.545170 2.488663 12 H 3.541309 4.095579 2.592998 2.701150 2.611551 13 H 2.757659 2.894982 2.421082 2.483078 3.075720 14 C 2.766995 3.256011 3.266734 4.086037 3.530678 15 H 2.798570 2.915410 3.502420 4.147849 4.043612 16 H 3.542444 4.073754 4.136374 5.043021 4.242100 6 7 8 9 10 6 C 0.000000 7 H 1.071114 0.000000 8 H 1.073969 1.813304 0.000000 9 C 2.790883 2.845952 3.549687 0.000000 10 H 3.316435 3.010366 4.114884 1.074841 0.000000 11 C 3.264213 3.512129 4.125054 1.377827 2.109354 12 H 4.117627 4.195668 5.061894 2.134002 2.437415 13 H 3.485590 4.012503 4.193433 2.132155 3.059184 14 C 2.200000 2.524959 2.584888 1.383093 2.117354 15 H 2.503804 3.176480 2.636682 2.123020 3.054911 16 H 2.600447 2.677116 2.728985 2.138005 2.448310 11 12 13 14 15 11 C 0.000000 12 H 1.074260 0.000000 13 H 1.064679 1.804723 0.000000 14 C 2.413273 3.383514 2.705631 0.000000 15 H 2.692028 3.751237 2.546627 1.070740 0.000000 16 H 3.382393 4.264147 3.765270 1.074169 1.810619 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 -1.429420 0.005115 -0.306915 2 1 0 -1.777029 0.014961 -1.324030 3 6 0 -1.079376 -1.205873 0.249414 4 1 0 -1.310590 -2.120536 -0.263151 5 1 0 -0.888298 -1.285450 1.298997 6 6 0 -1.069027 1.207580 0.272934 7 1 0 -0.892500 1.249321 1.328576 8 1 0 -1.345365 2.138726 -0.185340 9 6 0 1.447809 0.001752 0.296118 10 1 0 1.850268 0.009060 1.292742 11 6 0 1.065320 -1.208154 -0.240758 12 1 0 1.343744 -2.128905 0.237502 13 1 0 0.804081 -1.294922 -1.269236 14 6 0 1.063579 1.204972 -0.267420 15 1 0 0.863602 1.250536 -1.318333 16 1 0 1.358776 2.134855 0.182042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5713282 3.6806372 2.3381562 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 228.1092734453 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= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising Transition States\DW_CHAIR_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.000094 -0.000802 0.013049 Ang= -1.50 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=4724506. 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) = -231.614164348 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0020 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 -0.000466737 -0.000847466 -0.004504067 2 1 0.000029275 0.000737744 0.000218428 3 6 0.003675230 -0.001065571 0.013130590 4 1 -0.001167694 -0.000662634 -0.003837752 5 1 -0.000598277 -0.000631665 -0.003173117 6 6 0.006293079 -0.003142874 0.014723984 7 1 -0.001351575 -0.001014607 -0.000430247 8 1 -0.000058094 0.000246205 -0.001027008 9 6 0.002461378 0.000431779 0.000611186 10 1 -0.000430002 -0.000612260 -0.000218430 11 6 -0.004989650 -0.001134199 -0.011763117 12 1 0.000023908 -0.000353120 0.001022560 13 1 0.002600044 0.003804153 0.006748196 14 6 -0.006155481 0.003276709 -0.013202898 15 1 -0.000358307 0.001332128 0.001266827 16 1 0.000492905 -0.000364323 0.000434864 ------------------------------------------------------------------- Cartesian Forces: Max 0.014723984 RMS 0.004503239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012375608 RMS 0.001721974 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.11D-02 DEPred=-1.11D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.16D-01 DXNew= 8.4853D-01 2.1491D+00 Trust test= 1.00D+00 RLast= 7.16D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01036 0.02016 0.02274 0.02291 0.02489 Eigenvalues --- 0.03397 0.04135 0.04370 0.05183 0.05459 Eigenvalues --- 0.06061 0.06510 0.06890 0.07841 0.07979 Eigenvalues --- 0.08076 0.08498 0.09009 0.09306 0.09433 Eigenvalues --- 0.12417 0.13467 0.14311 0.15438 0.15676 Eigenvalues --- 0.20664 0.32687 0.34648 0.36526 0.36542 Eigenvalues --- 0.36731 0.36733 0.36803 0.36950 0.36950 Eigenvalues --- 0.36970 0.42667 0.44682 0.47580 0.52841 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.71424740D-04 EMin= 1.03603074D-02 Quartic linear search produced a step of 0.16976. Iteration 1 RMS(Cart)= 0.01378256 RMS(Int)= 0.00062809 Iteration 2 RMS(Cart)= 0.00020412 RMS(Int)= 0.00058744 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00058744 Iteration 1 RMS(Cart)= 0.00001185 RMS(Int)= 0.00000289 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03130 0.00075 -0.00036 0.00261 0.00226 2.03356 R2 2.60380 -0.00091 0.00264 -0.00418 -0.00156 2.60224 R3 2.61304 0.00050 0.00409 -0.00077 0.00331 2.61635 R4 2.02896 0.00005 0.00111 -0.00082 0.00020 2.02916 R5 2.02162 0.00161 -0.00009 0.00501 0.00492 2.02655 R6 4.15740 -0.00683 0.00000 0.00000 0.00000 4.15740 R7 4.57518 0.00008 0.01831 0.05578 0.07409 4.64927 R8 4.69234 0.00200 0.03383 0.08351 0.11745 4.80979 R9 2.02411 0.00141 0.00024 0.00424 0.00448 2.02859 R10 2.02951 -0.00013 0.00071 -0.00081 -0.00010 2.02941 R11 4.15740 -0.01238 0.00000 0.00000 0.00000 4.15740 R12 2.03116 0.00069 -0.00035 0.00239 0.00204 2.03320 R13 2.60372 -0.00046 0.00174 -0.00345 -0.00169 2.60202 R14 2.61367 0.00147 0.00361 0.00089 0.00452 2.61819 R15 2.03006 -0.00009 0.00078 -0.00071 0.00007 2.03013 R16 2.01195 0.00400 -0.00124 0.01185 0.01062 2.02257 R17 2.02341 0.00153 0.00040 0.00450 0.00490 2.02831 R18 2.02989 -0.00009 0.00072 -0.00068 0.00005 2.02993 A1 2.06264 0.00034 -0.00170 0.00035 -0.00150 2.06114 A2 2.06361 -0.00010 -0.00154 -0.00217 -0.00383 2.05979 A3 2.12794 -0.00033 -0.00042 0.00212 0.00054 2.12848 A4 2.09585 0.00005 0.00046 -0.00407 -0.00509 2.09076 A5 2.10236 -0.00018 -0.00478 0.00062 -0.00593 2.09643 A6 1.73008 0.00039 0.01055 0.00213 0.01263 1.74271 A7 1.54749 -0.00026 0.01218 0.00469 0.01716 1.56465 A8 2.03026 -0.00063 -0.00318 -0.00688 -0.01166 2.01860 A9 1.67366 0.00128 0.00825 0.01785 0.02597 1.69963 A10 1.61521 0.00048 0.01059 0.00965 0.02059 1.63580 A11 2.06431 0.00150 0.00839 0.00635 0.01469 2.07900 A12 2.08303 0.00002 -0.00520 0.00936 0.00271 2.08574 A13 2.10362 -0.00031 -0.00082 -0.00745 -0.00959 2.09403 A14 1.71997 0.00105 0.01117 -0.00104 0.01008 1.73005 A15 2.01437 -0.00020 -0.00461 -0.00100 -0.00698 2.00738 A16 1.65324 -0.00021 0.01043 -0.00458 0.00604 1.65928 A17 1.71696 0.00026 0.01141 0.00376 0.01519 1.73215 A18 2.06146 0.00018 -0.00166 0.00086 -0.00086 2.06060 A19 2.06679 -0.00071 -0.00073 -0.00367 -0.00445 2.06234 A20 2.12709 0.00051 -0.00096 0.00385 0.00188 2.12897 A21 1.75473 -0.00119 0.01078 -0.00833 0.00245 1.75718 A22 1.72577 0.00049 0.00933 0.00249 0.01194 1.73771 A23 2.10275 0.00006 0.00033 -0.00643 -0.00738 2.09537 A24 2.11307 -0.00099 -0.00275 -0.00370 -0.00795 2.10512 A25 2.00844 0.00032 -0.00569 0.00280 -0.00482 2.00362 A26 1.41483 -0.00352 -0.00793 -0.02501 -0.03305 1.38178 A27 1.74188 -0.00019 0.00936 -0.00843 0.00094 1.74283 A28 1.63081 0.00097 0.01368 -0.00074 0.01311 1.64392 A29 1.73412 -0.00014 0.01093 -0.00135 0.00955 1.74367 A30 2.08152 0.00016 -0.00578 0.01209 0.00483 2.08635 A31 2.10164 -0.00016 -0.00084 -0.00764 -0.00956 2.09208 A32 2.00994 -0.00027 -0.00489 0.00067 -0.00574 2.00420 D1 -0.18096 -0.00120 -0.01678 -0.01882 -0.03535 -0.21631 D2 -2.96050 0.00135 0.01769 0.01552 0.03280 -2.92770 D3 1.60474 0.00059 -0.00054 0.00260 0.00208 1.60682 D4 1.18621 -0.00022 0.00082 0.00442 0.00531 1.19151 D5 -3.06153 -0.00076 0.00515 -0.01980 -0.01445 -3.07599 D6 0.44212 0.00178 0.03962 0.01455 0.05369 0.49581 D7 -1.27584 0.00102 0.02138 0.00163 0.02298 -1.25286 D8 -1.69437 0.00021 0.02275 0.00344 0.02620 -1.66816 D9 2.94820 -0.00034 -0.01624 0.00245 -0.01346 2.93474 D10 0.25026 0.00095 0.02214 0.00034 0.02216 0.27242 D11 -1.58315 0.00005 0.00175 -0.00116 0.00046 -1.58269 D12 -0.45455 -0.00071 -0.03820 0.00379 -0.03400 -0.48856 D13 3.13069 0.00058 0.00019 0.00168 0.00162 3.13231 D14 1.29728 -0.00032 -0.02021 0.00018 -0.02008 1.27720 D15 0.93945 -0.00009 -0.00519 -0.00287 -0.00838 0.93108 D16 3.09411 -0.00024 0.00030 -0.01147 -0.01151 3.08259 D17 3.06527 0.00038 -0.00130 -0.00210 -0.00364 3.06164 D18 -1.06326 0.00023 0.00420 -0.01071 -0.00677 -1.07003 D19 -1.17940 -0.00007 -0.00304 -0.00590 -0.00911 -1.18851 D20 0.97525 -0.00021 0.00246 -0.01450 -0.01224 0.96301 D21 -0.85182 0.00072 0.00592 0.01669 0.02233 -0.82948 D22 -0.98523 0.00006 0.00404 -0.00185 0.00253 -0.98270 D23 1.11764 0.00042 0.00164 0.00897 0.01084 1.12848 D24 -3.13739 0.00034 -0.00021 0.00930 0.00935 -3.12803 D25 1.12045 0.00023 0.00196 0.00655 0.00866 1.12911 D26 -3.05986 0.00059 -0.00044 0.01737 0.01697 -3.04289 D27 -1.03171 0.00050 -0.00229 0.01770 0.01549 -1.01622 D28 -3.12805 0.00003 0.00019 0.00521 0.00543 -3.12262 D29 -1.02517 0.00039 -0.00221 0.01603 0.01374 -1.01144 D30 1.00298 0.00030 -0.00406 0.01636 0.01225 1.01524 D31 1.65420 -0.00031 -0.00134 -0.00787 -0.00908 1.64512 D32 -0.21257 -0.00013 -0.01956 -0.00290 -0.02247 -0.23504 D33 -2.97436 0.00168 0.01693 0.01922 0.03598 -2.93839 D34 -1.23195 -0.00011 0.01858 -0.01201 0.00659 -1.22536 D35 -3.09872 0.00007 0.00035 -0.00704 -0.00680 -3.10551 D36 0.42267 0.00188 0.03684 0.01508 0.05165 0.47432 D37 -1.63337 0.00104 0.00155 0.01060 0.01201 -1.62136 D38 2.91167 -0.00003 -0.01898 0.01325 -0.00537 2.90630 D39 0.23454 0.00069 0.02044 0.00059 0.02075 0.25529 D40 1.25203 0.00097 -0.01849 0.01539 -0.00317 1.24886 D41 -0.48611 -0.00010 -0.03902 0.01804 -0.02056 -0.50667 D42 3.11995 0.00062 0.00040 0.00538 0.00556 3.12551 D43 -2.13250 -0.00030 -0.01623 0.00013 -0.01595 -2.14845 D44 1.36960 0.00145 0.01788 0.02294 0.04008 1.40968 Item Value Threshold Converged? Maximum Force 0.003561 0.000450 NO RMS Force 0.000792 0.000300 NO Maximum Displacement 0.072633 0.001800 NO RMS Displacement 0.013804 0.001200 NO Predicted change in Energy=-5.759376D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.731690 0.613424 -2.192275 2 1 0 -1.558880 1.667086 -2.058267 3 6 0 -0.676038 -0.169845 -2.602572 4 1 0 0.221021 0.293019 -2.968707 5 1 0 -0.848829 -1.174804 -2.934607 6 6 0 -2.878731 0.067335 -1.641861 7 1 0 -3.175268 -0.927119 -1.916629 8 1 0 -3.679572 0.708689 -1.324663 9 6 0 -1.029910 -1.313781 -0.067856 10 1 0 -1.207018 -2.371568 -0.153466 11 6 0 0.108755 -0.798763 -0.645902 12 1 0 0.892282 -1.457785 -0.971310 13 1 0 0.423261 0.201922 -0.433161 14 6 0 -2.082533 -0.504407 0.327702 15 1 0 -1.887810 0.506862 0.630134 16 1 0 -2.961374 -0.943818 0.761812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076115 0.000000 3 C 1.377046 2.109500 0.000000 4 H 2.125697 2.425903 1.073784 0.000000 5 H 2.127972 3.057529 1.072403 1.816659 0.000000 6 C 1.384511 2.115325 2.414762 3.379337 2.708248 7 H 2.129124 3.059848 2.700024 3.759040 2.551459 8 H 2.134495 2.440089 3.380250 4.253268 3.761991 9 C 2.952926 3.623136 2.803320 3.544230 2.875825 10 H 3.652698 4.479152 3.335813 4.130969 3.048818 11 C 2.787971 3.294874 2.199999 2.569049 2.509292 12 H 3.558917 4.117583 2.603734 2.739617 2.639334 13 H 2.812052 2.952382 2.460287 2.545229 3.125832 14 C 2.779015 3.268401 3.267517 4.099825 3.551636 15 H 2.828731 2.946492 3.518055 4.176668 4.076133 16 H 3.558617 4.091045 4.140154 5.057092 4.263768 6 7 8 9 10 6 C 0.000000 7 H 1.073485 0.000000 8 H 1.073916 1.811247 0.000000 9 C 2.793406 2.858327 3.562395 0.000000 10 H 3.310316 3.011509 4.119855 1.075923 0.000000 11 C 3.266058 3.523639 4.133346 1.376931 2.108903 12 H 4.122641 4.209536 5.071520 2.128799 2.431241 13 H 3.518838 4.052755 4.229046 2.131316 3.059230 14 C 2.200000 2.531754 2.598547 1.385484 2.117625 15 H 2.517354 3.193721 2.659394 2.130240 3.059880 16 H 2.609005 2.687020 2.756804 2.134426 2.440075 11 12 13 14 15 11 C 0.000000 12 H 1.074297 0.000000 13 H 1.070300 1.806712 0.000000 14 C 2.415842 3.383176 2.712345 0.000000 15 H 2.705401 3.762096 2.562154 1.073335 0.000000 16 H 3.380591 4.256587 3.767816 1.074195 1.809517 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 -1.440054 0.003122 -0.303827 2 1 0 -1.790552 0.015141 -1.321191 3 6 0 -1.077100 -1.207560 0.242771 4 1 0 -1.331900 -2.119444 -0.263744 5 1 0 -0.912670 -1.293431 1.299009 6 6 0 -1.069062 1.207030 0.270492 7 1 0 -0.900108 1.257817 1.329381 8 1 0 -1.362472 2.133030 -0.187470 9 6 0 1.451092 0.002358 0.297046 10 1 0 1.841988 0.013149 1.299391 11 6 0 1.070028 -1.208388 -0.236641 12 1 0 1.360077 -2.123856 0.244923 13 1 0 0.852600 -1.299645 -1.280643 14 6 0 1.064268 1.207256 -0.267006 15 1 0 0.879109 1.262025 -1.322830 16 1 0 1.368896 2.132317 0.186161 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5675184 3.6571337 2.3268997 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 227.7093905429 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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising Transition States\DW_CHAIR_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000050 0.000989 -0.000562 Ang= -0.13 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=4724506. 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) = -231.614871540 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0021 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 -0.001014371 -0.000076316 0.000973236 2 1 -0.000194643 0.000003408 -0.000027323 3 6 0.004177677 -0.003295392 0.008498005 4 1 -0.000233017 -0.000650025 -0.002076840 5 1 0.000213583 0.000003257 -0.000354078 6 6 0.005304706 -0.003355191 0.011787988 7 1 0.000061069 0.000086271 0.000602987 8 1 -0.000156459 0.000096143 0.000209606 9 6 -0.001873665 0.000804265 -0.000532070 10 1 -0.000316404 0.000075916 -0.000098682 11 6 -0.001605758 0.002738786 -0.009514592 12 1 -0.000031354 -0.000110418 -0.000168131 13 1 0.000449390 0.000894387 0.003063738 14 6 -0.004261093 0.002982923 -0.011696133 15 1 -0.000240781 -0.000126472 -0.000430373 16 1 -0.000278880 -0.000071543 -0.000237335 ------------------------------------------------------------------- Cartesian Forces: Max 0.011787988 RMS 0.003434392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014042574 RMS 0.001781674 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -7.07D-04 DEPred=-5.76D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 1.4270D+00 6.1825D-01 Trust test= 1.23D+00 RLast= 2.06D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01017 0.01574 0.02096 0.02283 0.02347 Eigenvalues --- 0.03404 0.04387 0.04573 0.05173 0.05530 Eigenvalues --- 0.06189 0.06475 0.06981 0.07819 0.07941 Eigenvalues --- 0.08037 0.08445 0.08863 0.09356 0.09663 Eigenvalues --- 0.12404 0.13328 0.14369 0.15341 0.15640 Eigenvalues --- 0.20645 0.32244 0.34606 0.36526 0.36548 Eigenvalues --- 0.36719 0.36731 0.36938 0.36950 0.36956 Eigenvalues --- 0.37153 0.42724 0.46387 0.47632 0.52868 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.00681049D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30732 -0.30732 Iteration 1 RMS(Cart)= 0.00923013 RMS(Int)= 0.00011237 Iteration 2 RMS(Cart)= 0.00007533 RMS(Int)= 0.00008295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008295 Iteration 1 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03356 -0.00003 0.00069 -0.00039 0.00030 2.03386 R2 2.60224 0.00134 -0.00048 0.00367 0.00319 2.60543 R3 2.61635 -0.00055 0.00102 -0.00144 -0.00044 2.61591 R4 2.02916 0.00051 0.00006 0.00102 0.00105 2.03021 R5 2.02655 0.00007 0.00151 -0.00044 0.00107 2.02762 R6 4.15740 -0.00779 0.00000 0.00000 0.00000 4.15740 R7 4.64927 -0.00128 0.02277 0.02767 0.05039 4.69965 R8 4.80979 0.00079 0.03609 0.05170 0.08785 4.89764 R9 2.02859 -0.00025 0.00138 -0.00154 -0.00016 2.02843 R10 2.02941 0.00024 -0.00003 0.00082 0.00079 2.03020 R11 4.15740 -0.01404 0.00000 0.00000 0.00000 4.15740 R12 2.03320 -0.00001 0.00063 -0.00031 0.00032 2.03352 R13 2.60202 0.00164 -0.00052 0.00366 0.00316 2.60518 R14 2.61819 -0.00067 0.00139 -0.00285 -0.00146 2.61673 R15 2.03013 0.00010 0.00002 0.00030 0.00032 2.03045 R16 2.02257 0.00117 0.00326 0.00061 0.00396 2.02653 R17 2.02831 -0.00028 0.00151 -0.00173 -0.00022 2.02809 R18 2.02993 0.00016 0.00001 0.00054 0.00056 2.03049 A1 2.06114 0.00013 -0.00046 -0.00016 -0.00062 2.06052 A2 2.05979 -0.00018 -0.00118 -0.00218 -0.00335 2.05644 A3 2.12848 0.00008 0.00017 0.00363 0.00373 2.13221 A4 2.09076 0.00028 -0.00156 0.00274 0.00084 2.09159 A5 2.09643 0.00009 -0.00182 -0.00016 -0.00224 2.09419 A6 1.74271 -0.00056 0.00388 -0.00248 0.00137 1.74409 A7 1.56465 -0.00093 0.00527 -0.00379 0.00155 1.56620 A8 2.01860 -0.00050 -0.00358 -0.00525 -0.00915 2.00945 A9 1.69963 0.00085 0.00798 0.00841 0.01634 1.71597 A10 1.63580 0.00002 0.00633 0.00043 0.00686 1.64266 A11 2.07900 0.00046 0.00452 -0.00176 0.00267 2.08167 A12 2.08574 -0.00014 0.00083 0.00208 0.00287 2.08861 A13 2.09403 0.00014 -0.00295 0.00193 -0.00107 2.09295 A14 1.73005 0.00098 0.00310 0.00046 0.00349 1.73354 A15 2.00738 0.00004 -0.00215 -0.00001 -0.00221 2.00518 A16 1.65928 -0.00074 0.00186 -0.00763 -0.00576 1.65353 A17 1.73215 -0.00037 0.00467 -0.00178 0.00293 1.73509 A18 2.06060 0.00009 -0.00027 0.00039 0.00011 2.06071 A19 2.06234 -0.00076 -0.00137 -0.00371 -0.00507 2.05727 A20 2.12897 0.00075 0.00058 0.00414 0.00470 2.13366 A21 1.75718 -0.00172 0.00075 -0.00868 -0.00795 1.74923 A22 1.73771 -0.00019 0.00367 -0.00436 -0.00067 1.73704 A23 2.09537 0.00044 -0.00227 0.00051 -0.00188 2.09349 A24 2.10512 -0.00107 -0.00244 -0.00295 -0.00555 2.09957 A25 2.00362 0.00026 -0.00148 0.00189 0.00004 2.00366 A26 1.38178 -0.00323 -0.01016 -0.01641 -0.02654 1.35524 A27 1.74283 0.00003 0.00029 -0.00320 -0.00291 1.73992 A28 1.64392 0.00040 0.00403 -0.00313 0.00089 1.64481 A29 1.74367 -0.00086 0.00294 -0.00535 -0.00241 1.74126 A30 2.08635 -0.00015 0.00148 0.00201 0.00346 2.08981 A31 2.09208 0.00031 -0.00294 0.00184 -0.00112 2.09097 A32 2.00420 0.00003 -0.00176 0.00165 -0.00016 2.00404 D1 -0.21631 -0.00043 -0.01086 -0.00909 -0.01991 -0.23622 D2 -2.92770 0.00002 0.01008 -0.00077 0.00924 -2.91845 D3 1.60682 0.00032 0.00064 0.00030 0.00087 1.60769 D4 1.19151 0.00008 0.00163 0.00407 0.00578 1.19729 D5 -3.07599 -0.00053 -0.00444 -0.01397 -0.01836 -3.09435 D6 0.49581 -0.00008 0.01650 -0.00566 0.01079 0.50660 D7 -1.25286 0.00021 0.00706 -0.00459 0.00241 -1.25045 D8 -1.66816 -0.00003 0.00805 -0.00081 0.00732 -1.66084 D9 2.93474 0.00007 -0.00414 -0.00027 -0.00439 2.93035 D10 0.27242 -0.00002 0.00681 -0.00962 -0.00284 0.26958 D11 -1.58269 -0.00025 0.00014 -0.00843 -0.00827 -1.59096 D12 -0.48856 0.00023 -0.01045 0.00492 -0.00551 -0.49407 D13 3.13231 0.00013 0.00050 -0.00443 -0.00396 3.12835 D14 1.27720 -0.00010 -0.00617 -0.00324 -0.00939 1.26780 D15 0.93108 -0.00001 -0.00257 0.00604 0.00344 0.93452 D16 3.08259 -0.00015 -0.00354 0.00230 -0.00134 3.08125 D17 3.06164 0.00038 -0.00112 0.01066 0.00949 3.07113 D18 -1.07003 0.00024 -0.00208 0.00692 0.00471 -1.06533 D19 -1.18851 0.00000 -0.00280 0.00655 0.00381 -1.18469 D20 0.96301 -0.00015 -0.00376 0.00281 -0.00097 0.96204 D21 -0.82948 0.00055 0.00686 -0.00245 0.00421 -0.82527 D22 -0.98270 0.00039 0.00078 0.00926 0.01007 -0.97263 D23 1.12848 0.00034 0.00333 0.00996 0.01331 1.14179 D24 -3.12803 0.00032 0.00287 0.01004 0.01294 -3.11509 D25 1.12911 0.00026 0.00266 0.00966 0.01234 1.14145 D26 -3.04289 0.00021 0.00522 0.01037 0.01557 -3.02732 D27 -1.01622 0.00019 0.00476 0.01045 0.01521 -1.00101 D28 -3.12262 0.00006 0.00167 0.00762 0.00929 -3.11333 D29 -1.01144 0.00002 0.00422 0.00832 0.01252 -0.99891 D30 1.01524 0.00000 0.00377 0.00840 0.01216 1.02740 D31 1.64512 -0.00079 -0.00279 -0.01076 -0.01356 1.63156 D32 -0.23504 0.00042 -0.00691 0.00014 -0.00676 -0.24180 D33 -2.93839 0.00130 0.01106 0.00112 0.01215 -2.92623 D34 -1.22536 -0.00098 0.00203 -0.01365 -0.01164 -1.23700 D35 -3.10551 0.00022 -0.00209 -0.00275 -0.00484 -3.11035 D36 0.47432 0.00110 0.01587 -0.00176 0.01408 0.48840 D37 -1.62136 0.00087 0.00369 0.00363 0.00731 -1.61405 D38 2.90630 0.00041 -0.00165 0.00871 0.00705 2.91335 D39 0.25529 -0.00003 0.00638 -0.00427 0.00209 0.25738 D40 1.24886 0.00120 -0.00098 0.00713 0.00615 1.25501 D41 -0.50667 0.00074 -0.00632 0.01221 0.00590 -0.50077 D42 3.12551 0.00029 0.00171 -0.00077 0.00094 3.12644 D43 -2.14845 -0.00008 -0.00490 0.00135 -0.00361 -2.15206 D44 1.40968 0.00069 0.01232 0.00253 0.01475 1.42443 Item Value Threshold Converged? Maximum Force 0.001603 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.048847 0.001800 NO RMS Displacement 0.009233 0.001200 NO Predicted change in Energy=-1.453498D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.732207 0.610269 -2.195247 2 1 0 -1.560752 1.665116 -2.067699 3 6 0 -0.673875 -0.174305 -2.601795 4 1 0 0.215980 0.287032 -2.988487 5 1 0 -0.848272 -1.178991 -2.935646 6 6 0 -2.879049 0.070162 -1.639132 7 1 0 -3.182026 -0.924125 -1.907060 8 1 0 -3.677140 0.716425 -1.323554 9 6 0 -1.029346 -1.310077 -0.071814 10 1 0 -1.210470 -2.366440 -0.168083 11 6 0 0.113892 -0.793212 -0.643129 12 1 0 0.897281 -1.453385 -0.967098 13 1 0 0.433801 0.202819 -0.407312 14 6 0 -2.083297 -0.506452 0.329191 15 1 0 -1.894828 0.504037 0.637714 16 1 0 -2.962027 -0.952427 0.757523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076275 0.000000 3 C 1.378733 2.110753 0.000000 4 H 2.128178 2.429762 1.074339 0.000000 5 H 2.128611 3.057762 1.072970 1.812360 0.000000 6 C 1.384279 2.113162 2.418528 3.383341 2.713925 7 H 2.130585 3.059167 2.708452 3.766010 2.563075 8 H 2.133983 2.435748 3.383327 4.255909 3.767484 9 C 2.948001 3.621839 2.795915 3.550856 2.872543 10 H 3.639011 4.470423 3.319087 4.126784 3.033253 11 C 2.790504 3.298061 2.199999 2.584193 2.515993 12 H 3.561071 4.120472 2.603230 2.753042 2.645265 13 H 2.838013 2.978831 2.486950 2.591718 3.153662 14 C 2.782647 3.276254 3.269170 4.113792 3.554822 15 H 2.839613 2.962933 3.527789 4.201421 4.086168 16 H 3.559962 4.098412 4.138373 5.066417 4.261313 6 7 8 9 10 6 C 0.000000 7 H 1.073400 0.000000 8 H 1.074335 1.810254 0.000000 9 C 2.789793 2.855016 3.561512 0.000000 10 H 3.299268 2.998558 4.113834 1.076093 0.000000 11 C 3.270341 3.532384 4.136895 1.378602 2.110604 12 H 4.127165 4.219525 5.075476 2.129310 2.432017 13 H 3.536941 4.073506 4.243008 2.131246 3.059730 14 C 2.200000 2.526356 2.601409 1.384713 2.113921 15 H 2.518128 3.189420 2.658630 2.131548 3.058969 16 H 2.607016 2.673800 2.761763 2.133300 2.433954 11 12 13 14 15 11 C 0.000000 12 H 1.074468 0.000000 13 H 1.072394 1.808642 0.000000 14 C 2.419768 3.385394 2.716852 0.000000 15 H 2.712632 3.768659 2.570083 1.073217 0.000000 16 H 3.383556 4.256704 3.771350 1.074489 1.809572 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 -1.440467 -0.001193 -0.303092 2 1 0 -1.794578 0.008389 -1.319399 3 6 0 -1.071322 -1.211845 0.243677 4 1 0 -1.340741 -2.126406 -0.251494 5 1 0 -0.911587 -1.296220 1.301331 6 6 0 -1.072266 1.206595 0.264274 7 1 0 -0.902688 1.266752 1.322486 8 1 0 -1.369712 2.129082 -0.199124 9 6 0 1.445264 0.005038 0.299590 10 1 0 1.822815 0.016653 1.307209 11 6 0 1.074759 -1.208097 -0.240384 12 1 0 1.367582 -2.122093 0.242676 13 1 0 0.883162 -1.296364 -1.291826 14 6 0 1.063682 1.211543 -0.262701 15 1 0 0.884653 1.273573 -1.319061 16 1 0 1.363196 2.134385 0.199015 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5555494 3.6595930 2.3247335 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 227.5921648893 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= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising Transition States\DW_CHAIR_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000056 0.000920 -0.001285 Ang= 0.18 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=4724506. 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) = -231.615070493 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0022 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 -0.001186911 0.000416801 0.001653955 2 1 0.000010680 -0.000071055 -0.000162689 3 6 0.004036799 -0.003467028 0.008063029 4 1 -0.000235262 -0.000306580 -0.000777745 5 1 0.000098224 -0.000075945 0.000506811 6 6 0.005335159 -0.003177705 0.010388910 7 1 0.000297754 -0.000005748 0.000471572 8 1 0.000168202 0.000007679 0.000302716 9 6 -0.002119879 0.000242575 0.000111963 10 1 0.000058679 0.000039301 -0.000181742 11 6 -0.002486311 0.003623236 -0.009347899 12 1 -0.000150417 0.000024083 -0.000217288 13 1 -0.000244295 0.000022407 0.001282917 14 6 -0.003440932 0.002709715 -0.011200908 15 1 -0.000003415 -0.000029596 -0.000478237 16 1 -0.000138075 0.000047860 -0.000415364 ------------------------------------------------------------------- Cartesian Forces: Max 0.011200908 RMS 0.003239617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013186927 RMS 0.001698167 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -1.99D-04 DEPred=-1.45D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 1.4270D+00 3.7605D-01 Trust test= 1.37D+00 RLast= 1.25D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00825 0.01254 0.02160 0.02291 0.02360 Eigenvalues --- 0.03436 0.04377 0.04560 0.05243 0.05466 Eigenvalues --- 0.06218 0.06453 0.07159 0.07797 0.07947 Eigenvalues --- 0.08049 0.08383 0.08804 0.09368 0.09718 Eigenvalues --- 0.12353 0.13356 0.14777 0.15563 0.15656 Eigenvalues --- 0.20661 0.32116 0.34551 0.36526 0.36554 Eigenvalues --- 0.36721 0.36734 0.36947 0.36950 0.36995 Eigenvalues --- 0.37159 0.42713 0.46563 0.47613 0.53888 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.22629621D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.79913 -0.94193 0.14280 Iteration 1 RMS(Cart)= 0.00997717 RMS(Int)= 0.00007765 Iteration 2 RMS(Cart)= 0.00007474 RMS(Int)= 0.00003580 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003580 Iteration 1 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03386 -0.00009 -0.00008 0.00009 0.00001 2.03387 R2 2.60543 0.00067 0.00277 0.00015 0.00294 2.60837 R3 2.61591 -0.00142 -0.00082 -0.00313 -0.00395 2.61195 R4 2.03021 0.00037 0.00081 -0.00051 0.00033 2.03054 R5 2.02762 -0.00010 0.00015 0.00037 0.00053 2.02815 R6 4.15740 -0.00790 0.00000 0.00000 0.00000 4.15740 R7 4.69965 -0.00204 0.02968 0.01070 0.04036 4.74002 R8 4.89764 -0.00008 0.05343 0.02588 0.07928 4.97691 R9 2.02843 -0.00020 -0.00077 0.00048 -0.00029 2.02814 R10 2.03020 -0.00003 0.00065 -0.00067 -0.00002 2.03017 R11 4.15740 -0.01319 0.00000 0.00000 0.00000 4.15740 R12 2.03352 -0.00003 -0.00003 0.00028 0.00024 2.03377 R13 2.60518 0.00094 0.00277 0.00026 0.00303 2.60821 R14 2.61673 -0.00137 -0.00181 -0.00289 -0.00472 2.61201 R15 2.03045 -0.00006 0.00025 -0.00049 -0.00024 2.03021 R16 2.02653 0.00054 0.00165 0.00008 0.00179 2.02833 R17 2.02809 -0.00017 -0.00088 0.00078 -0.00010 2.02799 R18 2.03049 -0.00007 0.00044 -0.00069 -0.00025 2.03024 A1 2.06052 0.00002 -0.00028 0.00100 0.00074 2.06127 A2 2.05644 0.00026 -0.00213 0.00436 0.00224 2.05867 A3 2.13221 -0.00025 0.00290 -0.00497 -0.00207 2.13013 A4 2.09159 -0.00017 0.00140 -0.00026 0.00118 2.09278 A5 2.09419 0.00030 -0.00095 -0.00170 -0.00259 2.09160 A6 1.74409 -0.00051 -0.00071 -0.00027 -0.00104 1.74305 A7 1.56620 -0.00101 -0.00121 -0.00416 -0.00535 1.56085 A8 2.00945 -0.00010 -0.00565 0.00124 -0.00436 2.00509 A9 1.71597 0.00073 0.00935 0.00377 0.01312 1.72910 A10 1.64266 -0.00025 0.00254 -0.00182 0.00078 1.64344 A11 2.08167 0.00010 0.00003 -0.00191 -0.00198 2.07969 A12 2.08861 -0.00005 0.00191 0.00060 0.00252 2.09113 A13 2.09295 -0.00005 0.00051 -0.00081 -0.00026 2.09270 A14 1.73354 0.00096 0.00135 0.00234 0.00367 1.73721 A15 2.00518 0.00017 -0.00077 0.00167 0.00090 2.00607 A16 1.65353 -0.00076 -0.00546 -0.00416 -0.00959 1.64394 A17 1.73509 -0.00042 0.00017 -0.00147 -0.00131 1.73378 A18 2.06071 -0.00003 0.00021 0.00005 0.00030 2.06101 A19 2.05727 -0.00008 -0.00342 0.00478 0.00138 2.05865 A20 2.13366 0.00015 0.00349 -0.00526 -0.00181 2.13185 A21 1.74923 -0.00137 -0.00670 -0.00169 -0.00844 1.74079 A22 1.73704 -0.00029 -0.00224 -0.00160 -0.00392 1.73312 A23 2.09349 0.00021 -0.00045 -0.00033 -0.00080 2.09269 A24 2.09957 -0.00098 -0.00330 -0.00222 -0.00545 2.09412 A25 2.00366 0.00037 0.00072 0.00149 0.00232 2.00598 A26 1.35524 -0.00291 -0.01649 -0.00882 -0.02526 1.32997 A27 1.73992 0.00016 -0.00246 0.00066 -0.00184 1.73807 A28 1.64481 0.00025 -0.00116 -0.00162 -0.00275 1.64206 A29 1.74126 -0.00083 -0.00329 -0.00330 -0.00658 1.73467 A30 2.08981 -0.00008 0.00208 -0.00009 0.00197 2.09177 A31 2.09097 0.00016 0.00047 0.00035 0.00081 2.09178 A32 2.00404 0.00012 0.00069 0.00169 0.00236 2.00640 D1 -0.23622 -0.00025 -0.01086 -0.00407 -0.01496 -0.25118 D2 -2.91845 -0.00029 0.00270 -0.00261 0.00013 -2.91833 D3 1.60769 0.00024 0.00040 0.00021 0.00058 1.60827 D4 1.19729 0.00017 0.00386 0.00327 0.00720 1.20449 D5 -3.09435 -0.00039 -0.01261 -0.00642 -0.01907 -3.11342 D6 0.50660 -0.00043 0.00095 -0.00496 -0.00398 0.50261 D7 -1.25045 0.00010 -0.00135 -0.00215 -0.00353 -1.25397 D8 -1.66084 0.00004 0.00211 0.00091 0.00309 -1.65775 D9 2.93035 0.00007 -0.00159 -0.00078 -0.00235 2.92800 D10 0.26958 -0.00015 -0.00544 -0.00463 -0.01005 0.25953 D11 -1.59096 -0.00025 -0.00668 -0.00410 -0.01076 -1.60173 D12 -0.49407 0.00017 0.00045 0.00106 0.00152 -0.49255 D13 3.12835 -0.00005 -0.00340 -0.00279 -0.00618 3.12217 D14 1.26780 -0.00015 -0.00464 -0.00226 -0.00689 1.26091 D15 0.93452 0.00048 0.00395 0.01006 0.01398 0.94850 D16 3.08125 0.00018 0.00057 0.00865 0.00926 3.09052 D17 3.07113 0.00038 0.00810 0.01084 0.01892 3.09005 D18 -1.06533 0.00007 0.00473 0.00943 0.01421 -1.05112 D19 -1.18469 0.00034 0.00435 0.01232 0.01666 -1.16804 D20 0.96204 0.00003 0.00097 0.01091 0.01194 0.97398 D21 -0.82527 0.00050 0.00018 -0.00691 -0.00676 -0.83204 D22 -0.97263 0.00008 0.00769 -0.00066 0.00706 -0.96558 D23 1.14179 0.00008 0.00909 -0.00102 0.00807 1.14986 D24 -3.11509 0.00012 0.00901 -0.00020 0.00881 -3.10628 D25 1.14145 0.00003 0.00862 -0.00059 0.00805 1.14949 D26 -3.02732 0.00003 0.01002 -0.00095 0.00906 -3.01825 D27 -1.00101 0.00007 0.00994 -0.00013 0.00980 -0.99121 D28 -3.11333 -0.00004 0.00665 -0.00006 0.00661 -3.10672 D29 -0.99891 -0.00003 0.00805 -0.00043 0.00763 -0.99128 D30 1.02740 0.00000 0.00797 0.00039 0.00837 1.03576 D31 1.63156 -0.00081 -0.00954 -0.00654 -0.01610 1.61546 D32 -0.24180 0.00037 -0.00220 -0.00335 -0.00554 -0.24734 D33 -2.92623 0.00129 0.00457 -0.00110 0.00352 -2.92272 D34 -1.23700 -0.00095 -0.01024 -0.00550 -0.01576 -1.25275 D35 -3.11035 0.00023 -0.00290 -0.00231 -0.00520 -3.11555 D36 0.48840 0.00114 0.00387 -0.00006 0.00386 0.49226 D37 -1.61405 0.00077 0.00412 0.00269 0.00682 -1.60723 D38 2.91335 0.00040 0.00640 0.00423 0.01067 2.92402 D39 0.25738 -0.00006 -0.00129 -0.00074 -0.00203 0.25535 D40 1.25501 0.00092 0.00537 0.00096 0.00632 1.26133 D41 -0.50077 0.00056 0.00765 0.00250 0.01016 -0.49061 D42 3.12644 0.00009 -0.00005 -0.00247 -0.00253 3.12391 D43 -2.15206 -0.00038 -0.00061 -0.00284 -0.00341 -2.15548 D44 1.42443 0.00051 0.00607 -0.00030 0.00587 1.43030 Item Value Threshold Converged? Maximum Force 0.001350 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.044602 0.001800 NO RMS Displacement 0.009995 0.001200 NO Predicted change in Energy=-6.818837D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.731359 0.610510 -2.196105 2 1 0 -1.558094 1.666087 -2.077312 3 6 0 -0.674868 -0.180310 -2.600610 4 1 0 0.209771 0.274367 -3.007132 5 1 0 -0.855250 -1.187139 -2.925604 6 6 0 -2.876437 0.074954 -1.637163 7 1 0 -3.182446 -0.920121 -1.898014 8 1 0 -3.670696 0.724108 -1.317913 9 6 0 -1.029824 -1.310001 -0.076697 10 1 0 -1.210406 -2.365297 -0.186216 11 6 0 0.116204 -0.785067 -0.638858 12 1 0 0.902526 -1.441206 -0.963495 13 1 0 0.432315 0.208432 -0.383710 14 6 0 -2.082403 -0.511255 0.329019 15 1 0 -1.897183 0.498766 0.640848 16 1 0 -2.964185 -0.960380 0.747336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076279 0.000000 3 C 1.380287 2.112607 0.000000 4 H 2.130433 2.434501 1.074513 0.000000 5 H 2.128680 3.058511 1.073249 1.810225 0.000000 6 C 1.382186 2.112691 2.416670 3.382493 2.708903 7 H 2.130103 3.059271 2.707195 3.763520 2.557944 8 H 2.131936 2.434564 3.382050 4.256025 3.763545 9 C 2.944894 3.624725 2.787890 3.554471 2.856894 10 H 3.628563 4.466452 3.300040 4.116102 3.003072 11 C 2.790366 3.298573 2.199999 2.596127 2.516862 12 H 3.558963 4.117100 2.599649 2.756728 2.646544 13 H 2.850953 2.992453 2.508310 2.633670 3.172802 14 C 2.785289 3.287271 3.267017 4.123247 3.543345 15 H 2.843992 2.977586 3.530191 4.218693 4.080133 16 H 3.556881 4.105370 4.130160 5.068987 4.241405 6 7 8 9 10 6 C 0.000000 7 H 1.073247 0.000000 8 H 1.074322 1.810634 0.000000 9 C 2.786240 2.846574 3.557024 0.000000 10 H 3.291767 2.984581 4.108307 1.076222 0.000000 11 C 3.269885 3.533384 4.132715 1.380203 2.112322 12 H 4.127121 4.222777 5.072332 2.130165 2.433637 13 H 3.540734 4.078388 4.239500 2.130199 3.059676 14 C 2.200000 2.517328 2.600227 1.382217 2.112657 15 H 2.515530 3.179774 2.651957 2.130450 3.059175 16 H 2.601049 2.654645 2.757156 2.131436 2.433322 11 12 13 14 15 11 C 0.000000 12 H 1.074342 0.000000 13 H 1.073344 1.810678 0.000000 14 C 2.417774 3.383076 2.711041 0.000000 15 H 2.709170 3.765074 2.561362 1.073166 0.000000 16 H 3.382464 4.255537 3.765847 1.074356 1.810784 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 -1.440938 -0.004548 -0.303983 2 1 0 -1.801159 -0.001003 -1.318185 3 6 0 -1.065957 -1.212544 0.248582 4 1 0 -1.347930 -2.131706 -0.231222 5 1 0 -0.900527 -1.287537 1.306349 6 6 0 -1.074748 1.204092 0.257739 7 1 0 -0.900944 1.270393 1.314743 8 1 0 -1.370667 2.124212 -0.211281 9 6 0 1.440627 0.006621 0.303356 10 1 0 1.806071 0.013495 1.315610 11 6 0 1.077230 -1.205319 -0.248100 12 1 0 1.369679 -2.121146 0.231425 13 1 0 0.902611 -1.283270 -1.304272 14 6 0 1.064004 1.212400 -0.257694 15 1 0 0.887721 1.278030 -1.314246 16 1 0 1.353835 2.134315 0.211681 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5589592 3.6622919 2.3280549 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 227.6651358561 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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising Transition States\DW_CHAIR_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000036 0.000398 -0.000907 Ang= 0.11 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=4724521. 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) = -231.615165577 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0022 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 -0.000502247 0.000323444 0.001066415 2 1 0.000024764 -0.000155977 -0.000133892 3 6 0.004480548 -0.003357582 0.008554557 4 1 -0.000048864 -0.000113795 0.000043513 5 1 0.000030300 0.000017566 0.000609956 6 6 0.004233369 -0.002954949 0.009965542 7 1 0.000250811 0.000105710 0.000168834 8 1 0.000018129 -0.000086501 0.000234834 9 6 -0.000952114 -0.000105879 0.000332694 10 1 0.000113139 0.000129443 -0.000060138 11 6 -0.003329282 0.003546995 -0.010059133 12 1 0.000033867 0.000113987 -0.000123041 13 1 -0.000360241 -0.000310498 0.000119478 14 6 -0.003906487 0.002825698 -0.010313385 15 1 0.000065106 -0.000143015 -0.000224348 16 1 -0.000150799 0.000165353 -0.000181887 ------------------------------------------------------------------- Cartesian Forces: Max 0.010313385 RMS 0.003190283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011845867 RMS 0.001579103 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -9.51D-05 DEPred=-6.82D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 1.4270D+00 3.4227D-01 Trust test= 1.39D+00 RLast= 1.14D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00708 0.01272 0.02171 0.02293 0.02364 Eigenvalues --- 0.03471 0.04041 0.04536 0.05266 0.05368 Eigenvalues --- 0.06085 0.06458 0.07049 0.07815 0.07971 Eigenvalues --- 0.08064 0.08349 0.08827 0.09352 0.09670 Eigenvalues --- 0.12273 0.13412 0.14761 0.15568 0.15705 Eigenvalues --- 0.20763 0.32097 0.34444 0.36526 0.36570 Eigenvalues --- 0.36726 0.36740 0.36948 0.36950 0.36995 Eigenvalues --- 0.37224 0.42712 0.43980 0.47595 0.53832 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.36458600D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.44214 -0.49425 -0.06330 0.11540 Iteration 1 RMS(Cart)= 0.00515730 RMS(Int)= 0.00005319 Iteration 2 RMS(Cart)= 0.00001954 RMS(Int)= 0.00004984 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004984 Iteration 1 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03387 -0.00016 -0.00027 -0.00025 -0.00053 2.03335 R2 2.60837 0.00062 0.00131 0.00074 0.00206 2.61043 R3 2.61195 -0.00055 -0.00211 0.00040 -0.00169 2.61026 R4 2.03054 0.00043 0.00007 -0.00034 -0.00023 2.03030 R5 2.02815 -0.00021 -0.00039 -0.00010 -0.00050 2.02765 R6 4.15740 -0.00803 0.00000 0.00000 0.00000 4.15739 R7 4.74002 -0.00252 0.00667 0.00163 0.00831 4.74833 R8 4.97691 -0.00079 0.01692 0.00446 0.02135 4.99827 R9 2.02814 -0.00021 -0.00064 -0.00004 -0.00068 2.02747 R10 2.03017 0.00000 -0.00004 -0.00001 -0.00005 2.03012 R11 4.15740 -0.01185 0.00000 0.00000 0.00000 4.15740 R12 2.03377 -0.00014 -0.00014 -0.00025 -0.00040 2.03337 R13 2.60821 0.00081 0.00137 0.00078 0.00213 2.61033 R14 2.61201 -0.00043 -0.00253 0.00059 -0.00195 2.61006 R15 2.03021 -0.00001 -0.00013 0.00000 -0.00013 2.03008 R16 2.02833 0.00043 -0.00064 -0.00004 -0.00069 2.02764 R17 2.02799 -0.00019 -0.00060 0.00005 -0.00055 2.02744 R18 2.03024 -0.00002 -0.00015 -0.00002 -0.00016 2.03008 A1 2.06127 -0.00012 0.00053 -0.00059 -0.00005 2.06121 A2 2.05867 0.00015 0.00161 0.00052 0.00212 2.06079 A3 2.13013 -0.00001 -0.00117 0.00015 -0.00101 2.12912 A4 2.09278 -0.00020 0.00107 0.00066 0.00193 2.09470 A5 2.09160 0.00021 -0.00034 -0.00101 -0.00124 2.09036 A6 1.74305 -0.00042 -0.00199 -0.00075 -0.00278 1.74027 A7 1.56085 -0.00087 -0.00443 -0.00180 -0.00627 1.55458 A8 2.00509 0.00002 -0.00011 0.00102 0.00108 2.00617 A9 1.72910 0.00064 0.00195 0.00023 0.00220 1.73130 A10 1.64344 -0.00027 -0.00239 -0.00096 -0.00336 1.64008 A11 2.07969 0.00006 -0.00271 -0.00084 -0.00359 2.07610 A12 2.09113 -0.00020 0.00065 -0.00112 -0.00046 2.09067 A13 2.09270 0.00011 0.00105 0.00114 0.00222 2.09492 A14 1.73721 0.00068 0.00028 0.00111 0.00139 1.73860 A15 2.00607 0.00010 0.00132 -0.00032 0.00097 2.00705 A16 1.64394 -0.00045 -0.00464 -0.00031 -0.00494 1.63899 A17 1.73378 -0.00031 -0.00249 -0.00028 -0.00279 1.73099 A18 2.06101 -0.00005 0.00022 -0.00047 -0.00023 2.06078 A19 2.05865 -0.00008 0.00139 0.00072 0.00212 2.06077 A20 2.13185 0.00016 -0.00126 -0.00062 -0.00191 2.12994 A21 1.74079 -0.00102 -0.00360 0.00113 -0.00248 1.73830 A22 1.73312 -0.00029 -0.00308 0.00051 -0.00260 1.73053 A23 2.09269 0.00024 0.00060 0.00111 0.00175 2.09444 A24 2.09412 -0.00098 -0.00121 -0.00180 -0.00290 2.09122 A25 2.00598 0.00023 0.00158 -0.00051 0.00129 2.00728 A26 1.32997 -0.00268 -0.00597 -0.00194 -0.00792 1.32205 A27 1.73807 0.00002 -0.00077 0.00092 0.00012 1.73819 A28 1.64206 0.00037 -0.00278 0.00010 -0.00267 1.63939 A29 1.73467 -0.00061 -0.00389 -0.00032 -0.00418 1.73049 A30 2.09177 -0.00018 0.00013 -0.00117 -0.00105 2.09073 A31 2.09178 0.00026 0.00152 0.00151 0.00301 2.09479 A32 2.00640 0.00002 0.00172 -0.00072 0.00096 2.00737 D1 -0.25118 -0.00022 -0.00150 0.00049 -0.00103 -0.25220 D2 -2.91833 -0.00031 -0.00421 -0.00138 -0.00555 -2.92388 D3 1.60827 0.00021 -0.00003 0.00051 0.00050 1.60877 D4 1.20449 0.00012 0.00227 0.00124 0.00349 1.20799 D5 -3.11342 -0.00033 -0.00581 0.00007 -0.00574 -3.11917 D6 0.50261 -0.00043 -0.00852 -0.00180 -0.01027 0.49235 D7 -1.25397 0.00009 -0.00434 0.00009 -0.00422 -1.25820 D8 -1.65775 0.00001 -0.00204 0.00083 -0.00123 -1.65898 D9 2.92800 -0.00005 0.00074 -0.00137 -0.00062 2.92738 D10 0.25953 -0.00010 -0.00685 -0.00059 -0.00743 0.25211 D11 -1.60173 -0.00021 -0.00438 -0.00136 -0.00575 -1.60748 D12 -0.49255 0.00003 0.00488 -0.00112 0.00377 -0.48878 D13 3.12217 -0.00003 -0.00271 -0.00034 -0.00304 3.11913 D14 1.26091 -0.00014 -0.00024 -0.00112 -0.00136 1.25955 D15 0.94850 0.00035 0.00697 0.00166 0.00862 0.95711 D16 3.09052 0.00020 0.00549 0.00334 0.00892 3.09943 D17 3.09005 0.00021 0.00829 0.00220 0.01050 3.10055 D18 -1.05112 0.00006 0.00682 0.00388 0.01080 -1.04032 D19 -1.16804 0.00027 0.00822 0.00308 0.01124 -1.15680 D20 0.97398 0.00012 0.00674 0.00476 0.01154 0.98552 D21 -0.83204 0.00059 -0.00579 -0.00258 -0.00825 -0.84029 D22 -0.96558 0.00024 0.00230 0.00194 0.00423 -0.96134 D23 1.14986 0.00015 0.00163 0.00093 0.00254 1.15240 D24 -3.10628 0.00015 0.00214 0.00016 0.00229 -3.10399 D25 1.14949 0.00006 0.00192 0.00092 0.00283 1.15232 D26 -3.01825 -0.00003 0.00124 -0.00009 0.00113 -3.01712 D27 -0.99121 -0.00003 0.00175 -0.00086 0.00088 -0.99033 D28 -3.10672 0.00001 0.00181 0.00048 0.00231 -3.10441 D29 -0.99128 -0.00008 0.00114 -0.00053 0.00062 -0.99066 D30 1.03576 -0.00008 0.00165 -0.00131 0.00037 1.03613 D31 1.61546 -0.00073 -0.00536 -0.00096 -0.00634 1.60912 D32 -0.24734 0.00020 0.00050 -0.00271 -0.00220 -0.24954 D33 -2.92272 0.00139 -0.00323 0.00034 -0.00288 -2.92559 D34 -1.25275 -0.00084 -0.00712 0.00049 -0.00663 -1.25938 D35 -3.11555 0.00010 -0.00126 -0.00125 -0.00248 -3.11804 D36 0.49226 0.00129 -0.00499 0.00180 -0.00316 0.48910 D37 -1.60723 0.00065 0.00125 -0.00097 0.00028 -1.60695 D38 2.92402 0.00024 0.00497 -0.00133 0.00366 2.92768 D39 0.25535 0.00001 -0.00340 -0.00023 -0.00363 0.25172 D40 1.26133 0.00076 0.00284 -0.00260 0.00022 1.26155 D41 -0.49061 0.00035 0.00656 -0.00296 0.00360 -0.48701 D42 3.12391 0.00013 -0.00181 -0.00186 -0.00369 3.12022 D43 -2.15548 -0.00069 0.00052 -0.00220 -0.00158 -2.15706 D44 1.43030 0.00042 -0.00280 0.00027 -0.00241 1.42789 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.016683 0.001800 NO RMS Displacement 0.005162 0.001200 NO Predicted change in Energy=-1.277961D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.729993 0.611328 -2.195364 2 1 0 -1.554260 1.666667 -2.080670 3 6 0 -0.675647 -0.183475 -2.601384 4 1 0 0.208770 0.266180 -3.013613 5 1 0 -0.859756 -1.192238 -2.917299 6 6 0 -2.875081 0.078432 -1.636116 7 1 0 -3.181329 -0.916697 -1.894999 8 1 0 -3.667549 0.727492 -1.312354 9 6 0 -1.030198 -1.311223 -0.078716 10 1 0 -1.208185 -2.366220 -0.193182 11 6 0 0.116266 -0.780970 -0.637750 12 1 0 0.906137 -1.432378 -0.963076 13 1 0 0.425989 0.212985 -0.378115 14 6 0 -2.082658 -0.514914 0.328575 15 1 0 -1.897427 0.494588 0.641081 16 1 0 -2.967412 -0.963109 0.741355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076001 0.000000 3 C 1.381379 2.113321 0.000000 4 H 2.132477 2.437215 1.074391 0.000000 5 H 2.128697 3.058695 1.072987 1.810527 0.000000 6 C 1.381290 2.112980 2.416163 3.382733 2.705100 7 H 2.128721 3.058692 2.704633 3.760754 2.551612 8 H 2.132446 2.436873 3.382741 4.258279 3.760972 9 C 2.943826 3.626333 2.785925 3.554836 2.846183 10 H 3.625852 4.466156 3.293541 4.110003 2.986712 11 C 2.788069 3.295998 2.199997 2.598038 2.513584 12 H 3.555903 4.111770 2.597278 2.752475 2.644813 13 H 2.847688 2.988858 2.512709 2.644969 3.174153 14 C 2.786227 3.292865 3.267138 4.126859 3.534113 15 H 2.843780 2.983197 3.530736 4.224337 4.072372 16 H 3.554486 4.108107 4.127217 5.069424 4.228529 6 7 8 9 10 6 C 0.000000 7 H 1.072888 0.000000 8 H 1.074294 1.810868 0.000000 9 C 2.785719 2.842868 3.554412 0.000000 10 H 3.291948 2.981710 4.107563 1.076011 0.000000 11 C 3.268557 3.531746 4.128900 1.381328 2.113014 12 H 4.127123 4.223954 5.070073 2.132174 2.436217 13 H 3.535214 4.073066 4.230199 2.129162 3.058925 14 C 2.200001 2.512526 2.597711 1.381183 2.112881 15 H 2.512891 3.173614 2.646410 2.128649 3.058638 16 H 2.597249 2.645425 2.750645 2.132251 2.436587 11 12 13 14 15 11 C 0.000000 12 H 1.074274 0.000000 13 H 1.072980 1.811061 0.000000 14 C 2.416576 3.382750 2.706023 0.000000 15 H 2.705073 3.761182 2.552710 1.072877 0.000000 16 H 3.382924 4.257896 3.761859 1.074270 1.811022 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 -1.440451 -0.002231 -0.304665 2 1 0 -1.803623 -0.001822 -1.317524 3 6 0 -1.067719 -1.210112 0.252383 4 1 0 -1.354154 -2.131302 -0.220567 5 1 0 -0.894713 -1.278653 1.309110 6 6 0 -1.072514 1.206045 0.254488 7 1 0 -0.896522 1.272958 1.310727 8 1 0 -1.362427 2.126968 -0.216638 9 6 0 1.439601 0.003140 0.304748 10 1 0 1.802107 0.004909 1.317854 11 6 0 1.073537 -1.206589 -0.252587 12 1 0 1.362512 -2.126030 0.221950 13 1 0 0.899788 -1.276486 -1.309096 14 6 0 1.067756 1.209979 -0.254659 15 1 0 0.891939 1.276211 -1.310958 16 1 0 1.353834 2.131854 0.216894 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5606108 3.6645387 2.3299648 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 227.7168839201 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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising Transition States\DW_CHAIR_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000032 -0.000065 0.001053 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.615184290 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0022 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 0.000020377 0.000034762 0.000145750 2 1 0.000015535 0.000000953 -0.000021002 3 6 0.004122481 -0.003071264 0.009796574 4 1 -0.000053696 -0.000005878 0.000082805 5 1 -0.000004975 -0.000008207 0.000149011 6 6 0.004066696 -0.002984969 0.010008388 7 1 0.000010241 -0.000011975 -0.000019619 8 1 0.000022828 -0.000016920 0.000005858 9 6 0.000062810 -0.000127071 0.000161444 10 1 0.000005758 -0.000000304 0.000001325 11 6 -0.004200008 0.003147742 -0.010273650 12 1 0.000025125 0.000037854 0.000039698 13 1 -0.000064294 -0.000052623 0.000017571 14 6 -0.004048727 0.003021735 -0.010113738 15 1 0.000014662 0.000010426 0.000023058 16 1 0.000005187 0.000025739 -0.000003472 ------------------------------------------------------------------- Cartesian Forces: Max 0.010273650 RMS 0.003256529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011161712 RMS 0.001517549 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.87D-05 DEPred=-1.28D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 1.4270D+00 1.3577D-01 Trust test= 1.46D+00 RLast= 4.53D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00686 0.01284 0.01885 0.02278 0.02309 Eigenvalues --- 0.03315 0.04134 0.04512 0.05099 0.05433 Eigenvalues --- 0.05996 0.06435 0.06855 0.07849 0.07990 Eigenvalues --- 0.08058 0.08345 0.08851 0.09244 0.09361 Eigenvalues --- 0.12221 0.13411 0.14769 0.15431 0.15650 Eigenvalues --- 0.20763 0.32023 0.34260 0.36526 0.36549 Eigenvalues --- 0.36718 0.36730 0.36918 0.36950 0.36951 Eigenvalues --- 0.37271 0.42693 0.43392 0.47606 0.54130 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.17521685D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34831 -0.41149 -0.02097 0.13043 -0.04628 Iteration 1 RMS(Cart)= 0.00108696 RMS(Int)= 0.00001445 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00001441 Iteration 1 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 0.00000 -0.00010 0.00008 -0.00002 2.03332 R2 2.61043 0.00002 0.00019 -0.00013 0.00006 2.61049 R3 2.61026 -0.00027 -0.00015 0.00004 -0.00011 2.61015 R4 2.03030 0.00049 -0.00018 -0.00007 -0.00026 2.03004 R5 2.02765 -0.00004 -0.00007 -0.00007 -0.00014 2.02751 R6 4.15739 -0.00804 0.00000 0.00000 0.00000 4.15739 R7 4.74833 -0.00256 -0.00047 0.00026 -0.00021 4.74812 R8 4.99827 -0.00095 0.00047 0.00042 0.00091 4.99917 R9 2.02747 0.00001 0.00000 0.00002 0.00002 2.02749 R10 2.03012 -0.00003 -0.00009 0.00001 -0.00008 2.03004 R11 4.15740 -0.01116 0.00000 0.00000 0.00000 4.15740 R12 2.03337 0.00000 -0.00009 0.00006 -0.00003 2.03334 R13 2.61033 0.00021 0.00021 -0.00009 0.00012 2.61045 R14 2.61006 -0.00005 -0.00005 0.00007 0.00002 2.61008 R15 2.03008 -0.00002 -0.00005 0.00000 -0.00006 2.03003 R16 2.02764 0.00078 -0.00019 -0.00001 -0.00020 2.02743 R17 2.02744 0.00002 0.00006 -0.00001 0.00005 2.02750 R18 2.03008 -0.00002 -0.00009 0.00003 -0.00005 2.03002 A1 2.06121 -0.00002 -0.00008 0.00012 0.00004 2.06125 A2 2.06079 0.00009 0.00070 -0.00017 0.00053 2.06133 A3 2.12912 -0.00006 -0.00051 0.00013 -0.00038 2.12874 A4 2.09470 -0.00026 0.00029 -0.00003 0.00021 2.09492 A5 2.09036 0.00019 -0.00035 0.00026 -0.00013 2.09023 A6 1.74027 -0.00022 -0.00043 -0.00043 -0.00086 1.73941 A7 1.55458 -0.00066 -0.00118 -0.00060 -0.00178 1.55280 A8 2.00617 -0.00003 0.00088 0.00007 0.00090 2.00707 A9 1.73130 0.00065 -0.00024 -0.00005 -0.00029 1.73101 A10 1.64008 -0.00018 -0.00084 -0.00016 -0.00101 1.63907 A11 2.07610 0.00022 -0.00067 -0.00017 -0.00084 2.07527 A12 2.09067 -0.00017 -0.00044 0.00014 -0.00030 2.09037 A13 2.09492 0.00004 0.00044 -0.00018 0.00025 2.09516 A14 1.73860 0.00055 0.00043 -0.00007 0.00036 1.73896 A15 2.00705 0.00005 0.00014 -0.00003 0.00012 2.00717 A16 1.63899 -0.00027 -0.00035 0.00011 -0.00024 1.63876 A17 1.73099 -0.00014 -0.00043 0.00012 -0.00031 1.73069 A18 2.06078 0.00008 -0.00015 0.00047 0.00032 2.06109 A19 2.06077 -0.00019 0.00087 -0.00032 0.00055 2.06132 A20 2.12994 0.00013 -0.00086 -0.00015 -0.00101 2.12894 A21 1.73830 -0.00088 0.00045 0.00014 0.00059 1.73890 A22 1.73053 -0.00020 -0.00005 0.00028 0.00025 1.73078 A23 2.09444 0.00015 0.00048 0.00000 0.00047 2.09491 A24 2.09122 -0.00088 -0.00057 -0.00010 -0.00070 2.09052 A25 2.00728 0.00015 0.00008 -0.00016 -0.00015 2.00713 A26 1.32205 -0.00261 -0.00046 -0.00026 -0.00072 1.32134 A27 1.73819 -0.00009 0.00045 0.00012 0.00058 1.73878 A28 1.63939 0.00048 -0.00022 -0.00007 -0.00030 1.63909 A29 1.73049 -0.00041 -0.00040 0.00030 -0.00011 1.73039 A30 2.09073 -0.00011 -0.00056 0.00016 -0.00039 2.09034 A31 2.09479 0.00014 0.00065 -0.00025 0.00041 2.09520 A32 2.00737 -0.00002 -0.00007 -0.00007 -0.00013 2.00724 D1 -0.25220 -0.00035 0.00063 0.00017 0.00081 -0.25140 D2 -2.92388 -0.00010 -0.00120 -0.00058 -0.00179 -2.92566 D3 1.60877 0.00020 0.00016 -0.00019 -0.00003 1.60873 D4 1.20799 0.00002 0.00052 -0.00006 0.00046 1.20845 D5 -3.11917 -0.00040 0.00008 -0.00014 -0.00005 -3.11921 D6 0.49235 -0.00015 -0.00175 -0.00089 -0.00264 0.48971 D7 -1.25820 0.00015 -0.00039 -0.00050 -0.00089 -1.25908 D8 -1.65898 -0.00003 -0.00003 -0.00037 -0.00039 -1.65937 D9 2.92738 -0.00013 -0.00032 -0.00026 -0.00058 2.92680 D10 0.25211 0.00004 -0.00069 -0.00008 -0.00077 0.25133 D11 -1.60748 -0.00016 -0.00060 -0.00013 -0.00073 -1.60820 D12 -0.48878 -0.00010 0.00011 0.00009 0.00020 -0.48858 D13 3.11913 0.00008 -0.00026 0.00027 0.00001 3.11914 D14 1.25955 -0.00013 -0.00018 0.00023 0.00005 1.25960 D15 0.95711 0.00032 0.00144 0.00052 0.00197 0.95909 D16 3.09943 0.00016 0.00210 0.00065 0.00272 3.10216 D17 3.10055 0.00018 0.00150 0.00035 0.00185 3.10239 D18 -1.04032 0.00002 0.00215 0.00047 0.00260 -1.03772 D19 -1.15680 0.00021 0.00212 0.00037 0.00251 -1.15429 D20 0.98552 0.00005 0.00278 0.00050 0.00326 0.98878 D21 -0.84029 0.00069 -0.00177 -0.00028 -0.00207 -0.84236 D22 -0.96134 0.00018 0.00030 0.00041 0.00071 -0.96064 D23 1.15240 0.00017 -0.00025 0.00058 0.00034 1.15274 D24 -3.10399 0.00018 -0.00042 0.00054 0.00013 -3.10386 D25 1.15232 0.00004 -0.00016 0.00057 0.00041 1.15273 D26 -3.01712 0.00003 -0.00070 0.00074 0.00004 -3.01708 D27 -0.99033 0.00004 -0.00088 0.00070 -0.00017 -0.99050 D28 -3.10441 0.00002 -0.00014 0.00058 0.00043 -3.10397 D29 -0.99066 0.00000 -0.00069 0.00076 0.00007 -0.99060 D30 1.03613 0.00002 -0.00086 0.00072 -0.00014 1.03599 D31 1.60912 -0.00065 -0.00047 -0.00018 -0.00064 1.60848 D32 -0.24954 0.00012 -0.00089 -0.00060 -0.00149 -0.25103 D33 -2.92559 0.00147 -0.00058 0.00006 -0.00054 -2.92613 D34 -1.25938 -0.00072 -0.00003 -0.00012 -0.00014 -1.25952 D35 -3.11804 0.00004 -0.00044 -0.00055 -0.00099 -3.11903 D36 0.48910 0.00139 -0.00014 0.00011 -0.00004 0.48905 D37 -1.60695 0.00064 -0.00039 -0.00041 -0.00081 -1.60775 D38 2.92768 0.00015 -0.00024 -0.00045 -0.00070 2.92698 D39 0.25172 0.00014 -0.00035 -0.00006 -0.00041 0.25131 D40 1.26155 0.00076 -0.00099 -0.00035 -0.00134 1.26021 D41 -0.48701 0.00027 -0.00084 -0.00039 -0.00123 -0.48825 D42 3.12022 0.00025 -0.00095 0.00000 -0.00094 3.11928 D43 -2.15706 -0.00079 -0.00077 -0.00031 -0.00108 -2.15814 D44 1.42789 0.00048 -0.00060 0.00028 -0.00035 1.42754 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.004484 0.001800 NO RMS Displacement 0.001087 0.001200 YES Predicted change in Energy=-6.854799D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.729538 0.611706 -2.195339 2 1 0 -1.553033 1.666950 -2.081077 3 6 0 -0.676032 -0.183950 -2.601982 4 1 0 0.208640 0.264764 -3.014331 5 1 0 -0.860999 -1.193116 -2.915850 6 6 0 -2.874702 0.079207 -1.636011 7 1 0 -3.181266 -0.915714 -1.895368 8 1 0 -3.666795 0.728323 -1.311584 9 6 0 -1.030017 -1.311985 -0.078614 10 1 0 -1.207227 -2.367093 -0.193124 11 6 0 0.115734 -0.780354 -0.637956 12 1 0 0.906992 -1.430350 -0.962636 13 1 0 0.423617 0.214004 -0.378121 14 6 0 -2.082710 -0.515796 0.328352 15 1 0 -1.897225 0.493552 0.641299 16 1 0 -2.967772 -0.963698 0.740713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.381413 2.113363 0.000000 4 H 2.132521 2.437330 1.074254 0.000000 5 H 2.128585 3.058714 1.072913 1.810868 0.000000 6 C 1.381233 2.113249 2.415886 3.382484 2.704033 7 H 2.128500 3.058723 2.703882 3.759930 2.549897 8 H 2.132507 2.437443 3.382607 4.258313 3.760064 9 C 2.944561 3.627321 2.786603 3.555115 2.844750 10 H 3.626970 4.467376 3.294067 4.109813 2.985186 11 C 2.787167 3.294947 2.199997 2.597703 2.512604 12 H 3.555396 4.110462 2.597486 2.751465 2.645207 13 H 2.845439 2.986345 2.512599 2.645448 3.173373 14 C 2.786577 3.293978 3.267373 4.127116 3.532165 15 H 2.844046 2.984403 3.531175 4.225002 4.070863 16 H 3.554648 4.109050 4.127189 5.069425 4.226296 6 7 8 9 10 6 C 0.000000 7 H 1.072901 0.000000 8 H 1.074250 1.810912 0.000000 9 C 2.786353 2.843501 3.554668 0.000000 10 H 3.293445 2.983448 4.108774 1.075996 0.000000 11 C 3.267670 3.531234 4.127639 1.381391 2.113254 12 H 4.127155 4.224771 5.069631 2.132489 2.437121 13 H 3.532615 4.071054 4.226978 2.128708 3.058747 14 C 2.200001 2.512308 2.597412 1.381195 2.113221 15 H 2.512625 3.173244 2.645799 2.128448 3.058700 16 H 2.597138 2.645147 2.750180 2.132486 2.437434 11 12 13 14 15 11 C 0.000000 12 H 1.074244 0.000000 13 H 1.072872 1.810859 0.000000 14 C 2.415967 3.382510 2.704327 0.000000 15 H 2.703948 3.760005 2.550229 1.072905 0.000000 16 H 3.382655 4.258281 3.760357 1.074240 1.810948 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 -1.440513 -0.000411 -0.304792 2 1 0 -1.804044 -0.000276 -1.317508 3 6 0 -1.069752 -1.208459 0.253291 4 1 0 -1.357240 -2.129572 -0.218855 5 1 0 -0.894933 -1.275778 1.309723 6 6 0 -1.070791 1.207427 0.253994 7 1 0 -0.894988 1.274119 1.310290 8 1 0 -1.358851 2.128740 -0.217406 9 6 0 1.440248 0.000837 0.304843 10 1 0 1.803296 0.001260 1.317741 11 6 0 1.071113 -1.207634 -0.253349 12 1 0 1.359138 -2.128385 0.219154 13 1 0 0.896375 -1.275396 -1.309725 14 6 0 1.069741 1.208333 -0.254065 15 1 0 0.894236 1.274832 -1.310427 16 1 0 1.356727 2.129895 0.217481 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618664 3.6639106 2.3301262 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 227.7229339922 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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising Transition States\DW_CHAIR_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 -0.000080 0.000745 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.615185294 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0022 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 0.000071261 -0.000030147 0.000018244 2 1 -0.000002317 0.000000058 0.000003406 3 6 0.004032830 -0.003048322 0.010080465 4 1 0.000006335 -0.000002275 0.000002013 5 1 0.000007395 -0.000004239 0.000013209 6 6 0.004036362 -0.003044225 0.010054530 7 1 -0.000009892 0.000004325 -0.000010923 8 1 -0.000000860 0.000005335 -0.000007558 9 6 0.000078949 -0.000023826 -0.000009524 10 1 -0.000007955 0.000003538 0.000007463 11 6 -0.004141519 0.003052418 -0.010143276 12 1 0.000011236 -0.000001911 0.000006901 13 1 -0.000004731 0.000024872 0.000018034 14 6 -0.004074569 0.003074967 -0.010059790 15 1 -0.000007907 -0.000001762 0.000010393 16 1 0.000005380 -0.000008807 0.000016411 ------------------------------------------------------------------- Cartesian Forces: Max 0.010143276 RMS 0.003261048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011170268 RMS 0.001519056 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -1.00D-06 DEPred=-6.85D-07 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 8.96D-03 DXNew= 1.4270D+00 2.6886D-02 Trust test= 1.46D+00 RLast= 8.96D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00633 0.01236 0.01829 0.02284 0.02299 Eigenvalues --- 0.03165 0.04066 0.04313 0.05042 0.05332 Eigenvalues --- 0.06098 0.06395 0.06950 0.07861 0.07972 Eigenvalues --- 0.08016 0.08351 0.08856 0.08947 0.09377 Eigenvalues --- 0.12140 0.13006 0.14907 0.15584 0.15659 Eigenvalues --- 0.20385 0.32150 0.34212 0.36526 0.36554 Eigenvalues --- 0.36698 0.36731 0.36938 0.36950 0.36975 Eigenvalues --- 0.37382 0.42709 0.44472 0.47595 0.54355 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.88530067D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26637 -0.28329 0.00399 0.02786 -0.01493 Iteration 1 RMS(Cart)= 0.00032615 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000115 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00000 0.00001 -0.00001 0.00000 2.03332 R2 2.61049 -0.00001 -0.00001 -0.00011 -0.00011 2.61038 R3 2.61015 -0.00021 0.00004 0.00001 0.00005 2.61021 R4 2.03004 0.00057 -0.00005 0.00005 0.00000 2.03004 R5 2.02751 0.00000 -0.00002 0.00001 -0.00001 2.02750 R6 4.15739 -0.00806 0.00000 0.00000 0.00000 4.15739 R7 4.74812 -0.00253 0.00003 -0.00006 -0.00002 4.74810 R8 4.99917 -0.00095 0.00017 -0.00002 0.00015 4.99932 R9 2.02749 0.00000 0.00002 -0.00001 0.00001 2.02750 R10 2.03004 0.00000 -0.00001 0.00001 0.00000 2.03004 R11 4.15740 -0.01117 0.00000 0.00000 0.00000 4.15740 R12 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03332 R13 2.61045 0.00019 0.00000 -0.00009 -0.00008 2.61037 R14 2.61008 0.00000 0.00008 0.00005 0.00013 2.61021 R15 2.03003 0.00001 0.00000 0.00003 0.00002 2.03005 R16 2.02743 0.00084 -0.00001 0.00006 0.00005 2.02749 R17 2.02750 0.00000 0.00002 -0.00002 0.00000 2.02750 R18 2.03002 0.00001 0.00000 0.00002 0.00002 2.03004 A1 2.06125 0.00000 -0.00001 -0.00001 -0.00002 2.06123 A2 2.06133 0.00007 0.00003 -0.00005 -0.00002 2.06130 A3 2.12874 -0.00006 0.00000 0.00009 0.00008 2.12882 A4 2.09492 -0.00022 0.00002 0.00004 0.00006 2.09497 A5 2.09023 0.00016 -0.00001 0.00010 0.00009 2.09032 A6 1.73941 -0.00018 -0.00015 -0.00015 -0.00030 1.73911 A7 1.55280 -0.00061 -0.00028 -0.00024 -0.00052 1.55228 A8 2.00707 -0.00008 0.00014 -0.00003 0.00011 2.00718 A9 1.73101 0.00064 -0.00004 -0.00006 -0.00011 1.73090 A10 1.63907 -0.00014 -0.00012 -0.00003 -0.00015 1.63892 A11 2.07527 0.00027 -0.00010 0.00000 -0.00010 2.07517 A12 2.09037 -0.00018 -0.00006 0.00004 -0.00002 2.09036 A13 2.09516 0.00005 0.00002 -0.00007 -0.00006 2.09511 A14 1.73896 0.00053 0.00008 -0.00005 0.00002 1.73898 A15 2.00717 0.00004 -0.00003 0.00000 -0.00002 2.00714 A16 1.63876 -0.00026 0.00006 0.00008 0.00014 1.63889 A17 1.73069 -0.00013 0.00003 0.00003 0.00006 1.73075 A18 2.06109 0.00007 0.00009 0.00003 0.00012 2.06121 A19 2.06132 -0.00024 0.00002 -0.00004 -0.00002 2.06130 A20 2.12894 0.00021 -0.00014 0.00003 -0.00011 2.12882 A21 1.73890 -0.00093 0.00019 -0.00006 0.00013 1.73902 A22 1.73078 -0.00020 0.00015 -0.00003 0.00012 1.73089 A23 2.09491 0.00016 0.00008 0.00001 0.00008 2.09499 A24 2.09052 -0.00085 -0.00015 0.00000 -0.00015 2.09037 A25 2.00713 0.00013 -0.00009 0.00006 -0.00003 2.00709 A26 1.32134 -0.00261 -0.00013 -0.00004 -0.00016 1.32118 A27 1.73878 -0.00012 0.00013 0.00002 0.00016 1.73893 A28 1.63909 0.00051 0.00001 -0.00006 -0.00004 1.63905 A29 1.73039 -0.00040 0.00009 0.00014 0.00023 1.73062 A30 2.09034 -0.00011 -0.00006 0.00007 0.00001 2.09035 A31 2.09520 0.00014 0.00003 -0.00011 -0.00008 2.09512 A32 2.00724 -0.00002 -0.00008 -0.00001 -0.00009 2.00715 D1 -0.25140 -0.00038 0.00013 0.00002 0.00015 -0.25125 D2 -2.92566 -0.00004 -0.00025 -0.00024 -0.00049 -2.92615 D3 1.60873 0.00019 -0.00001 -0.00014 -0.00015 1.60858 D4 1.20845 -0.00001 0.00006 -0.00012 -0.00006 1.20839 D5 -3.11921 -0.00043 0.00006 -0.00009 -0.00004 -3.11925 D6 0.48971 -0.00009 -0.00032 -0.00035 -0.00067 0.48903 D7 -1.25908 0.00014 -0.00008 -0.00025 -0.00034 -1.25942 D8 -1.65937 -0.00005 -0.00001 -0.00023 -0.00024 -1.65961 D9 2.92680 -0.00013 -0.00018 -0.00013 -0.00031 2.92649 D10 0.25133 0.00006 0.00001 -0.00007 -0.00007 0.25127 D11 -1.60820 -0.00016 -0.00008 -0.00005 -0.00014 -1.60834 D12 -0.48858 -0.00010 -0.00011 -0.00001 -0.00013 -0.48871 D13 3.11914 0.00009 0.00007 0.00004 0.00012 3.11925 D14 1.25960 -0.00012 -0.00001 0.00006 0.00005 1.25965 D15 0.95909 0.00027 0.00025 0.00023 0.00048 0.95956 D16 3.10216 0.00011 0.00044 0.00021 0.00064 3.10280 D17 3.10239 0.00018 0.00021 0.00021 0.00042 3.10281 D18 -1.03772 0.00002 0.00040 0.00018 0.00058 -1.03714 D19 -1.15429 0.00017 0.00032 0.00016 0.00048 -1.15381 D20 0.98878 0.00001 0.00050 0.00013 0.00064 0.98942 D21 -0.84236 0.00072 -0.00026 -0.00021 -0.00048 -0.84284 D22 -0.96064 0.00020 0.00018 0.00027 0.00045 -0.96019 D23 1.15274 0.00019 0.00014 0.00034 0.00048 1.15322 D24 -3.10386 0.00021 0.00008 0.00034 0.00042 -3.10345 D25 1.15273 0.00006 0.00014 0.00033 0.00047 1.15320 D26 -3.01708 0.00004 0.00011 0.00040 0.00050 -3.01658 D27 -0.99050 0.00006 0.00004 0.00040 0.00044 -0.99006 D28 -3.10397 0.00002 0.00013 0.00036 0.00048 -3.10349 D29 -0.99060 0.00001 0.00010 0.00042 0.00052 -0.99008 D30 1.03599 0.00003 0.00003 0.00042 0.00045 1.03644 D31 1.60848 -0.00063 -0.00006 -0.00004 -0.00010 1.60838 D32 -0.25103 0.00015 -0.00039 0.00004 -0.00035 -0.25138 D33 -2.92613 0.00147 0.00004 -0.00013 -0.00009 -2.92623 D34 -1.25952 -0.00073 0.00010 -0.00013 -0.00003 -1.25955 D35 -3.11903 0.00006 -0.00023 -0.00006 -0.00029 -3.11931 D36 0.48905 0.00137 0.00020 -0.00023 -0.00003 0.48903 D37 -1.60775 0.00066 -0.00020 -0.00017 -0.00037 -1.60812 D38 2.92698 0.00016 -0.00028 -0.00014 -0.00042 2.92656 D39 0.25131 0.00014 0.00001 -0.00002 -0.00001 0.25130 D40 1.26021 0.00080 -0.00035 -0.00006 -0.00041 1.25980 D41 -0.48825 0.00031 -0.00043 -0.00003 -0.00047 -0.48871 D42 3.11928 0.00029 -0.00014 0.00008 -0.00006 3.11922 D43 -2.15814 -0.00075 -0.00027 0.00003 -0.00025 -2.15839 D44 1.42754 0.00047 0.00009 -0.00012 -0.00003 1.42751 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001017 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-4.519605D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3814 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3812 -DE/DX = -0.0002 ! ! R4 R(3,4) 1.0743 -DE/DX = 0.0006 ! ! R5 R(3,5) 1.0729 -DE/DX = 0.0 ! ! R6 R(3,11) 2.2 -DE/DX = -0.0081 ! ! R7 R(3,13) 2.5126 -DE/DX = -0.0025 ! ! R8 R(4,13) 2.6454 -DE/DX = -0.0009 ! ! R9 R(6,7) 1.0729 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R11 R(6,14) 2.2 -DE/DX = -0.0112 ! ! R12 R(9,10) 1.076 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3814 -DE/DX = 0.0002 ! ! R14 R(9,14) 1.3812 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0729 -DE/DX = 0.0008 ! ! R17 R(14,15) 1.0729 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.101 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1052 -DE/DX = 0.0001 ! ! A3 A(3,1,6) 121.9676 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 120.0299 -DE/DX = -0.0002 ! ! A5 A(1,3,5) 119.7615 -DE/DX = 0.0002 ! ! A6 A(1,3,11) 99.6608 -DE/DX = -0.0002 ! ! A7 A(1,3,13) 88.9688 -DE/DX = -0.0006 ! ! A8 A(4,3,5) 114.9966 -DE/DX = -0.0001 ! ! A9 A(4,3,11) 99.1796 -DE/DX = 0.0006 ! ! A10 A(5,3,11) 93.9117 -DE/DX = -0.0001 ! ! A11 A(5,3,13) 118.904 -DE/DX = 0.0003 ! ! A12 A(1,6,7) 119.7695 -DE/DX = -0.0002 ! ! A13 A(1,6,8) 120.0441 -DE/DX = 0.0001 ! ! A14 A(1,6,14) 99.6351 -DE/DX = 0.0005 ! ! A15 A(7,6,8) 115.0022 -DE/DX = 0.0 ! ! A16 A(7,6,14) 93.8938 -DE/DX = -0.0003 ! ! A17 A(8,6,14) 99.161 -DE/DX = -0.0001 ! ! A18 A(10,9,11) 118.092 -DE/DX = 0.0001 ! ! A19 A(10,9,14) 118.1052 -DE/DX = -0.0002 ! ! A20 A(11,9,14) 121.979 -DE/DX = 0.0002 ! ! A21 A(3,11,9) 99.6314 -DE/DX = -0.0009 ! ! A22 A(3,11,12) 99.1661 -DE/DX = -0.0002 ! ! A23 A(9,11,12) 120.0293 -DE/DX = 0.0002 ! ! A24 A(9,11,13) 119.7781 -DE/DX = -0.0009 ! ! A25 A(12,11,13) 114.9999 -DE/DX = 0.0001 ! ! A26 A(4,13,11) 75.7072 -DE/DX = -0.0026 ! ! A27 A(6,14,9) 99.6245 -DE/DX = -0.0001 ! ! A28 A(6,14,15) 93.913 -DE/DX = 0.0005 ! ! A29 A(6,14,16) 99.1439 -DE/DX = -0.0004 ! ! A30 A(9,14,15) 119.7675 -DE/DX = -0.0001 ! ! A31 A(9,14,16) 120.0461 -DE/DX = 0.0001 ! ! A32 A(15,14,16) 115.0063 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -14.404 -DE/DX = -0.0004 ! ! D2 D(2,1,3,5) -167.6282 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 92.1736 -DE/DX = 0.0002 ! ! D4 D(2,1,3,13) 69.239 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) -178.7178 -DE/DX = -0.0004 ! ! D6 D(6,1,3,5) 28.0581 -DE/DX = -0.0001 ! ! D7 D(6,1,3,11) -72.1401 -DE/DX = 0.0001 ! ! D8 D(6,1,3,13) -95.0748 -DE/DX = -0.0001 ! ! D9 D(2,1,6,7) 167.6934 -DE/DX = -0.0001 ! ! D10 D(2,1,6,8) 14.4003 -DE/DX = 0.0001 ! ! D11 D(2,1,6,14) -92.1431 -DE/DX = -0.0002 ! ! D12 D(3,1,6,7) -27.9935 -DE/DX = -0.0001 ! ! D13 D(3,1,6,8) 178.7134 -DE/DX = 0.0001 ! ! D14 D(3,1,6,14) 72.17 -DE/DX = -0.0001 ! ! D15 D(1,3,11,9) 54.9516 -DE/DX = 0.0003 ! ! D16 D(1,3,11,12) 177.7406 -DE/DX = 0.0001 ! ! D17 D(4,3,11,9) 177.7541 -DE/DX = 0.0002 ! ! D18 D(4,3,11,12) -59.4569 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) -66.1359 -DE/DX = 0.0002 ! ! D20 D(5,3,11,12) 56.6531 -DE/DX = 0.0 ! ! D21 D(11,4,13,3) -48.2639 -DE/DX = 0.0007 ! ! D22 D(1,6,14,9) -55.0404 -DE/DX = 0.0002 ! ! D23 D(1,6,14,15) 66.0471 -DE/DX = 0.0002 ! ! D24 D(1,6,14,16) -177.8382 -DE/DX = 0.0002 ! ! D25 D(7,6,14,9) 66.0464 -DE/DX = 0.0001 ! ! D26 D(7,6,14,15) -172.8661 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) -56.7514 -DE/DX = 0.0001 ! ! D28 D(8,6,14,9) -177.8445 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) -56.7571 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 59.3576 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) 92.159 -DE/DX = -0.0006 ! ! D32 D(10,9,11,12) -14.383 -DE/DX = 0.0002 ! ! D33 D(10,9,11,13) -167.6551 -DE/DX = 0.0015 ! ! D34 D(14,9,11,3) -72.1651 -DE/DX = -0.0007 ! ! D35 D(14,9,11,12) -178.7072 -DE/DX = 0.0001 ! ! D36 D(14,9,11,13) 28.0208 -DE/DX = 0.0014 ! ! D37 D(10,9,14,6) -92.1173 -DE/DX = 0.0007 ! ! D38 D(10,9,14,15) 167.7034 -DE/DX = 0.0002 ! ! D39 D(10,9,14,16) 14.3992 -DE/DX = 0.0001 ! ! D40 D(11,9,14,6) 72.2049 -DE/DX = 0.0008 ! ! D41 D(11,9,14,15) -27.9744 -DE/DX = 0.0003 ! ! D42 D(11,9,14,16) 178.7214 -DE/DX = 0.0003 ! ! D43 D(9,11,13,4) -123.6524 -DE/DX = -0.0008 ! ! D44 D(12,11,13,4) 81.7922 -DE/DX = 0.0005 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.729538 0.611706 -2.195339 2 1 0 -1.553033 1.666950 -2.081077 3 6 0 -0.676032 -0.183950 -2.601982 4 1 0 0.208640 0.264764 -3.014331 5 1 0 -0.860999 -1.193116 -2.915850 6 6 0 -2.874702 0.079207 -1.636011 7 1 0 -3.181266 -0.915714 -1.895368 8 1 0 -3.666795 0.728323 -1.311584 9 6 0 -1.030017 -1.311985 -0.078614 10 1 0 -1.207227 -2.367093 -0.193124 11 6 0 0.115734 -0.780354 -0.637956 12 1 0 0.906992 -1.430350 -0.962636 13 1 0 0.423617 0.214004 -0.378121 14 6 0 -2.082710 -0.515796 0.328352 15 1 0 -1.897225 0.493552 0.641299 16 1 0 -2.967772 -0.963698 0.740713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.381413 2.113363 0.000000 4 H 2.132521 2.437330 1.074254 0.000000 5 H 2.128585 3.058714 1.072913 1.810868 0.000000 6 C 1.381233 2.113249 2.415886 3.382484 2.704033 7 H 2.128500 3.058723 2.703882 3.759930 2.549897 8 H 2.132507 2.437443 3.382607 4.258313 3.760064 9 C 2.944561 3.627321 2.786603 3.555115 2.844750 10 H 3.626970 4.467376 3.294067 4.109813 2.985186 11 C 2.787167 3.294947 2.199997 2.597703 2.512604 12 H 3.555396 4.110462 2.597486 2.751465 2.645207 13 H 2.845439 2.986345 2.512599 2.645448 3.173373 14 C 2.786577 3.293978 3.267373 4.127116 3.532165 15 H 2.844046 2.984403 3.531175 4.225002 4.070863 16 H 3.554648 4.109050 4.127189 5.069425 4.226296 6 7 8 9 10 6 C 0.000000 7 H 1.072901 0.000000 8 H 1.074250 1.810912 0.000000 9 C 2.786353 2.843501 3.554668 0.000000 10 H 3.293445 2.983448 4.108774 1.075996 0.000000 11 C 3.267670 3.531234 4.127639 1.381391 2.113254 12 H 4.127155 4.224771 5.069631 2.132489 2.437121 13 H 3.532615 4.071054 4.226978 2.128708 3.058747 14 C 2.200001 2.512308 2.597412 1.381195 2.113221 15 H 2.512625 3.173244 2.645799 2.128448 3.058700 16 H 2.597138 2.645147 2.750180 2.132486 2.437434 11 12 13 14 15 11 C 0.000000 12 H 1.074244 0.000000 13 H 1.072872 1.810859 0.000000 14 C 2.415967 3.382510 2.704327 0.000000 15 H 2.703948 3.760005 2.550229 1.072905 0.000000 16 H 3.382655 4.258281 3.760357 1.074240 1.810948 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 -1.440513 -0.000411 -0.304792 2 1 0 -1.804044 -0.000276 -1.317508 3 6 0 -1.069752 -1.208459 0.253291 4 1 0 -1.357240 -2.129572 -0.218855 5 1 0 -0.894933 -1.275778 1.309723 6 6 0 -1.070791 1.207427 0.253994 7 1 0 -0.894988 1.274119 1.310290 8 1 0 -1.358851 2.128740 -0.217406 9 6 0 1.440248 0.000837 0.304843 10 1 0 1.803296 0.001260 1.317741 11 6 0 1.071113 -1.207634 -0.253349 12 1 0 1.359138 -2.128385 0.219154 13 1 0 0.896375 -1.275396 -1.309725 14 6 0 1.069741 1.208333 -0.254065 15 1 0 0.894236 1.274832 -1.310427 16 1 0 1.356727 2.129895 0.217481 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618664 3.6639106 2.3301262 ********************************************************************** 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 -- -11.17052 -11.16987 -11.16961 -11.16937 -11.15290 Alpha occ. eigenvalues -- -11.15287 -1.08957 -1.03946 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75812 -0.74720 -0.65313 -0.63692 -0.60335 Alpha occ. eigenvalues -- -0.57886 -0.52962 -0.51245 -0.50423 -0.49621 Alpha occ. eigenvalues -- -0.47970 -0.30273 -0.30056 Alpha virt. eigenvalues -- 0.15806 0.16895 0.28179 0.28801 0.31315 Alpha virt. eigenvalues -- 0.31970 0.32723 0.32984 0.37699 0.38175 Alpha virt. eigenvalues -- 0.38744 0.38749 0.41749 0.53953 0.53997 Alpha virt. eigenvalues -- 0.58237 0.58631 0.87532 0.88086 0.88578 Alpha virt. eigenvalues -- 0.93208 0.98206 0.99650 1.06222 1.07157 Alpha virt. eigenvalues -- 1.07220 1.08349 1.11642 1.13241 1.18319 Alpha virt. eigenvalues -- 1.24299 1.30016 1.30330 1.31631 1.33881 Alpha virt. eigenvalues -- 1.34741 1.38112 1.40394 1.41094 1.43298 Alpha virt. eigenvalues -- 1.46204 1.51051 1.60784 1.64797 1.65637 Alpha virt. eigenvalues -- 1.75799 1.86356 1.97258 2.23378 2.26208 Alpha virt. eigenvalues -- 2.66240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272740 0.405890 0.441233 -0.046108 -0.051670 0.441372 2 H 0.405890 0.464212 -0.040888 -0.002140 0.002195 -0.040904 3 C 0.441233 -0.040888 5.304091 0.389704 0.397101 -0.106037 4 H -0.046108 -0.002140 0.389704 0.470992 -0.023628 0.003066 5 H -0.051670 0.002195 0.397101 -0.023628 0.469752 0.000587 6 C 0.441372 -0.040904 -0.106037 0.003066 0.000587 5.304242 7 H -0.051668 0.002195 0.000589 -0.000016 0.001813 0.397116 8 H -0.046098 -0.002137 0.003064 -0.000058 -0.000016 0.389709 9 C -0.038459 0.000025 -0.036300 0.000513 -0.003745 -0.036317 10 H 0.000026 0.000003 0.000134 -0.000007 0.000265 0.000130 11 C -0.036243 0.000134 0.096517 -0.006579 -0.011859 -0.016853 12 H 0.000512 -0.000007 -0.006580 -0.000047 -0.000246 0.000124 13 H -0.003733 0.000264 -0.011847 -0.000246 0.000523 0.000322 14 C -0.036301 0.000129 -0.016866 0.000124 0.000322 0.096256 15 H -0.003745 0.000266 0.000323 -0.000005 0.000002 -0.011849 16 H 0.000512 -0.000007 0.000124 0.000000 -0.000005 -0.006585 7 8 9 10 11 12 1 C -0.051668 -0.046098 -0.038459 0.000026 -0.036243 0.000512 2 H 0.002195 -0.002137 0.000025 0.000003 0.000134 -0.000007 3 C 0.000589 0.003064 -0.036300 0.000134 0.096517 -0.006580 4 H -0.000016 -0.000058 0.000513 -0.000007 -0.006579 -0.000047 5 H 0.001813 -0.000016 -0.003745 0.000265 -0.011859 -0.000246 6 C 0.397116 0.389709 -0.036317 0.000130 -0.016853 0.000124 7 H 0.469694 -0.023615 -0.003755 0.000267 0.000323 -0.000005 8 H -0.023615 0.470911 0.000513 -0.000007 0.000123 0.000000 9 C -0.003755 0.000513 5.272773 0.405892 0.441241 -0.046119 10 H 0.000267 -0.000007 0.405892 0.464214 -0.040902 -0.002140 11 C 0.000323 0.000123 0.441241 -0.040902 5.304026 0.389707 12 H -0.000005 0.000000 -0.046119 -0.002140 0.389707 0.470969 13 H 0.000002 -0.000005 -0.051640 0.002194 0.397094 -0.023622 14 C -0.011869 -0.006577 0.441361 -0.040902 -0.106004 0.003065 15 H 0.000525 -0.000246 -0.051676 0.002195 0.000588 -0.000016 16 H -0.000246 -0.000047 -0.046104 -0.002137 0.003063 -0.000058 13 14 15 16 1 C -0.003733 -0.036301 -0.003745 0.000512 2 H 0.000264 0.000129 0.000266 -0.000007 3 C -0.011847 -0.016866 0.000323 0.000124 4 H -0.000246 0.000124 -0.000005 0.000000 5 H 0.000523 0.000322 0.000002 -0.000005 6 C 0.000322 0.096256 -0.011849 -0.006585 7 H 0.000002 -0.011869 0.000525 -0.000246 8 H -0.000005 -0.006577 -0.000246 -0.000047 9 C -0.051640 0.441361 -0.051676 -0.046104 10 H 0.002194 -0.040902 0.002195 -0.002137 11 C 0.397094 -0.106004 0.000588 0.003063 12 H -0.023622 0.003065 -0.000016 -0.000058 13 H 0.469664 0.000590 0.001812 -0.000016 14 C 0.000590 5.304252 0.397119 0.389716 15 H 0.001812 0.397119 0.469664 -0.023608 16 H -0.000016 0.389716 -0.023608 0.470894 Mulliken charges: 1 1 C -0.248261 2 H 0.210770 3 C -0.414361 4 H 0.214435 5 H 0.218609 6 C -0.414377 7 H 0.218652 8 H 0.214486 9 C -0.248202 10 H 0.210775 11 C -0.414377 12 H 0.214463 13 H 0.218645 14 C -0.414415 15 H 0.218651 16 H 0.214506 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037491 3 C 0.018684 6 C 0.018761 9 C -0.037427 11 C 0.018731 14 C 0.018742 Electronic spatial extent (au): = 594.6421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0008 Z= 0.0001 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9774 YY= -35.6210 ZZ= -36.6088 XY= -0.0043 XZ= 1.9066 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2417 YY= 3.1147 ZZ= 2.1269 XY= -0.0043 XZ= 1.9066 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0035 YYY= 0.0091 ZZZ= 0.0000 XYY= 0.0002 XXY= -0.0027 XXZ= -0.0035 XZZ= 0.0017 YZZ= -0.0026 YYZ= 0.0003 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9036 YYYY= -307.7484 ZZZZ= -87.0872 XXXY= -0.0313 XXXZ= 13.5730 YYYX= -0.0095 YYYZ= 0.0069 ZZZX= 2.5975 ZZZY= 0.0022 XXYY= -116.4160 XXZZ= -78.7502 YYZZ= -68.7587 XXYZ= 0.0012 YYXZ= 4.1316 ZZXY= -0.0014 N-N= 2.277229339922D+02 E-N=-9.937187580286D+02 KE= 2.311160593008D+02 1|1| IMPERIAL COLLEGE-CHWS-100|FOpt|RHF|3-21G|C6H10|DAW11|25-Nov-2013| 0||# opt=modredundant hf/3-21g geom=connectivity||Chair Optimisation 2 ||0,1|C,-1.7295375683,0.6117056002,-2.1953391019|H,-1.5530327779,1.666 9497664,-2.081076984|C,-0.6760321276,-0.1839502387,-2.6019821541|H,0.2 086399818,0.2647642386,-3.0143306017|H,-0.8609992315,-1.19311606,-2.91 58499889|C,-2.8747024658,0.0792069856,-1.6360105207|H,-3.1812659987,-0 .9157144991,-1.8953680247|H,-3.6667947538,0.728322916,-1.3115842927|C, -1.0300173289,-1.3119852387,-0.0786141421|H,-1.2072273912,-2.367092668 8,-0.1931237136|C,0.1157338825,-0.7803541621,-0.6379564139|H,0.9069919 65,-1.4303504125,-0.9626356622|H,0.4236166068,0.2140035491,-0.37812066 66|C,-2.0827096646,-0.5157964355,0.3283523658|H,-1.8972246992,0.493552 0626,0.6412994894|H,-2.9677721388,-0.963697763,0.740713002||Version=EM 64W-G09RevD.01|State=1-A|HF=-231.6151853|RMSD=2.231e-009|RMSF=3.261e-0 03|Dipole=-0.0002873,-0.0000556,0.0001882|Quadrupole=1.4446343,1.49795 91,-2.9425934,0.5515882,-2.133143,1.4782209|PG=C01 [X(C6H10)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 25 17:13:06 2013.