Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7240. 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 10-Mar-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\6- 31g\chair.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine -------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 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; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41234 -0.00101 -0.27778 H 1.80407 -0.00103 -1.27977 C 0.97795 1.2054 0.25705 H 1.30223 2.12486 -0.19823 H 0.82354 1.27728 1.31774 C 0.97615 -1.2069 0.25652 H 1.29941 -2.1266 -0.19887 H 0.82258 -1.27845 1.31731 C -1.41244 0.00113 0.27778 H -1.80407 0.00173 1.27981 C -0.97814 -1.20542 -0.25653 H -1.30214 -2.12477 0.19908 H -0.8242 -1.27736 -1.3172 C -0.97604 1.20673 -0.25706 H -1.29885 2.12678 0.19796 H -0.8215 1.27799 -1.31772 Add virtual bond connecting atoms C11 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C3 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 estimate D2E/DX2 ! ! R2 R(1,3) 1.3893 estimate D2E/DX2 ! ! R3 R(1,6) 1.3892 estimate D2E/DX2 ! ! R4 R(3,4) 1.076 estimate D2E/DX2 ! ! R5 R(3,5) 1.0743 estimate D2E/DX2 ! ! R6 R(3,14) 2.0205 estimate D2E/DX2 ! ! R7 R(6,7) 1.076 estimate D2E/DX2 ! ! R8 R(6,8) 1.0742 estimate D2E/DX2 ! ! R9 R(6,11) 2.0205 estimate D2E/DX2 ! ! R10 R(9,10) 1.0758 estimate D2E/DX2 ! ! R11 R(9,11) 1.3892 estimate D2E/DX2 ! ! R12 R(9,14) 1.3892 estimate D2E/DX2 ! ! R13 R(11,12) 1.076 estimate D2E/DX2 ! ! R14 R(11,13) 1.0742 estimate D2E/DX2 ! ! R15 R(14,15) 1.076 estimate D2E/DX2 ! ! R16 R(14,16) 1.0742 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1899 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1977 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.5 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.006 estimate D2E/DX2 ! ! A5 A(1,3,5) 118.8905 estimate D2E/DX2 ! ! A6 A(1,3,14) 101.8293 estimate D2E/DX2 ! ! A7 A(4,3,5) 113.8219 estimate D2E/DX2 ! ! A8 A(4,3,14) 100.5577 estimate D2E/DX2 ! ! A9 A(5,3,14) 96.4408 estimate D2E/DX2 ! ! A10 A(1,6,7) 119.0027 estimate D2E/DX2 ! ! A11 A(1,6,8) 118.8483 estimate D2E/DX2 ! ! A12 A(1,6,11) 101.8528 estimate D2E/DX2 ! ! A13 A(7,6,8) 113.8261 estimate D2E/DX2 ! ! A14 A(7,6,11) 100.5879 estimate D2E/DX2 ! ! A15 A(8,6,11) 96.4606 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.1978 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.1929 estimate D2E/DX2 ! ! A18 A(11,9,14) 120.4933 estimate D2E/DX2 ! ! A19 A(6,11,9) 101.8505 estimate D2E/DX2 ! ! A20 A(6,11,12) 100.5506 estimate D2E/DX2 ! ! A21 A(6,11,13) 96.4348 estimate D2E/DX2 ! ! A22 A(9,11,12) 119.0179 estimate D2E/DX2 ! ! A23 A(9,11,13) 118.8645 estimate D2E/DX2 ! ! A24 A(12,11,13) 113.8306 estimate D2E/DX2 ! ! A25 A(3,14,9) 101.845 estimate D2E/DX2 ! ! A26 A(3,14,15) 100.5507 estimate D2E/DX2 ! ! A27 A(3,14,16) 96.4394 estimate D2E/DX2 ! ! A28 A(9,14,15) 119.0127 estimate D2E/DX2 ! ! A29 A(9,14,16) 118.8739 estimate D2E/DX2 ! ! A30 A(15,14,16) 113.8272 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -18.0632 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -164.5147 estimate D2E/DX2 ! ! D3 D(2,1,3,14) 91.2162 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -177.7662 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 35.7824 estimate D2E/DX2 ! ! D6 D(6,1,3,14) -68.4868 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 18.0925 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 164.4698 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -91.2378 estimate D2E/DX2 ! ! D10 D(3,1,6,7) 177.7939 estimate D2E/DX2 ! ! D11 D(3,1,6,8) -35.8288 estimate D2E/DX2 ! ! D12 D(3,1,6,11) 68.4636 estimate D2E/DX2 ! ! D13 D(1,3,14,9) 55.0154 estimate D2E/DX2 ! ! D14 D(1,3,14,15) 177.9131 estimate D2E/DX2 ! ! D15 D(1,3,14,16) -66.3298 estimate D2E/DX2 ! ! D16 D(4,3,14,9) 177.9028 estimate D2E/DX2 ! ! D17 D(4,3,14,15) -59.1995 estimate D2E/DX2 ! ! D18 D(4,3,14,16) 56.5577 estimate D2E/DX2 ! ! D19 D(5,3,14,9) -66.3437 estimate D2E/DX2 ! ! D20 D(5,3,14,15) 56.554 estimate D2E/DX2 ! ! D21 D(5,3,14,16) 172.3112 estimate D2E/DX2 ! ! D22 D(1,6,11,9) -54.9546 estimate D2E/DX2 ! ! D23 D(1,6,11,12) -177.8599 estimate D2E/DX2 ! ! D24 D(1,6,11,13) 66.3806 estimate D2E/DX2 ! ! D25 D(7,6,11,9) -177.8581 estimate D2E/DX2 ! ! D26 D(7,6,11,12) 59.2366 estimate D2E/DX2 ! ! D27 D(7,6,11,13) -56.5228 estimate D2E/DX2 ! ! D28 D(8,6,11,9) 66.3723 estimate D2E/DX2 ! ! D29 D(8,6,11,12) -56.5329 estimate D2E/DX2 ! ! D30 D(8,6,11,13) -172.2924 estimate D2E/DX2 ! ! D31 D(10,9,11,6) -91.2325 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 18.0572 estimate D2E/DX2 ! ! D33 D(10,9,11,13) 164.5016 estimate D2E/DX2 ! ! D34 D(14,9,11,6) 68.4583 estimate D2E/DX2 ! ! D35 D(14,9,11,12) 177.748 estimate D2E/DX2 ! ! D36 D(14,9,11,13) -35.8075 estimate D2E/DX2 ! ! D37 D(10,9,14,3) 91.2008 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -18.0832 estimate D2E/DX2 ! ! D39 D(10,9,14,16) -164.528 estimate D2E/DX2 ! ! D40 D(11,9,14,3) -68.491 estimate D2E/DX2 ! ! D41 D(11,9,14,15) -177.775 estimate D2E/DX2 ! ! D42 D(11,9,14,16) 35.7802 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412340 -0.001008 -0.277778 2 1 0 1.804068 -0.001026 -1.279772 3 6 0 0.977953 1.205399 0.257047 4 1 0 1.302230 2.124862 -0.198228 5 1 0 0.823541 1.277282 1.317738 6 6 0 0.976147 -1.206902 0.256521 7 1 0 1.299406 -2.126598 -0.198873 8 1 0 0.822577 -1.278450 1.317308 9 6 0 -1.412442 0.001128 0.277780 10 1 0 -1.804071 0.001725 1.279811 11 6 0 -0.978135 -1.205420 -0.256530 12 1 0 -1.302135 -2.124765 0.199079 13 1 0 -0.824202 -1.277357 -1.317203 14 6 0 -0.976040 1.206729 -0.257056 15 1 0 -1.298851 2.126776 0.197957 16 1 0 -0.821503 1.277989 -1.317719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.389298 2.121259 0.000000 4 H 2.130206 2.437412 1.076031 0.000000 5 H 2.127529 3.056561 1.074279 1.801579 0.000000 6 C 1.389216 2.121270 2.412302 3.378428 2.705668 7 H 2.130050 2.437434 3.378373 4.251461 3.756722 8 H 2.126964 3.056135 2.705143 3.756254 2.555732 9 C 2.878896 3.573781 2.676694 3.479407 2.776635 10 H 3.573709 4.423816 3.199146 4.042452 2.921101 11 C 2.676833 3.199726 3.146759 4.036613 3.447922 12 H 3.479384 4.042990 4.036355 4.999990 4.164592 13 H 2.776976 2.922024 3.448203 4.165202 4.022953 14 C 2.676456 3.199003 2.020493 2.457019 2.392372 15 H 3.479131 4.042194 2.456881 2.631081 2.545604 16 H 2.776214 2.920778 2.392321 2.545721 3.106735 6 7 8 9 10 6 C 0.000000 7 H 1.075975 0.000000 8 H 1.074231 1.801535 0.000000 9 C 2.676779 3.479732 2.777273 0.000000 10 H 3.199612 4.043246 2.922248 1.075844 0.000000 11 C 2.020506 2.457456 2.392669 1.389197 2.121253 12 H 2.456897 2.631803 2.545798 2.130207 2.437598 13 H 2.392243 2.545895 3.106852 2.127092 3.056252 14 C 3.146492 4.036348 3.448152 1.389234 2.121234 15 H 4.036392 4.999961 4.165209 2.130177 2.437519 16 H 3.447384 4.164286 4.022653 2.127251 3.056379 11 12 13 14 15 11 C 0.000000 12 H 1.075989 0.000000 13 H 1.074195 1.801563 0.000000 14 C 2.412150 3.378350 2.705115 0.000000 15 H 3.378306 4.251543 3.756211 1.075979 0.000000 16 H 2.705175 3.756383 2.555347 1.074227 1.801548 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 -1.412340 0.001008 -0.277778 2 1 0 -1.804068 0.001026 -1.279772 3 6 0 -0.977953 -1.205399 0.257047 4 1 0 -1.302230 -2.124862 -0.198228 5 1 0 -0.823541 -1.277282 1.317738 6 6 0 -0.976147 1.206902 0.256521 7 1 0 -1.299406 2.126598 -0.198873 8 1 0 -0.822577 1.278450 1.317308 9 6 0 1.412442 -0.001128 0.277780 10 1 0 1.804071 -0.001725 1.279811 11 6 0 0.978135 1.205420 -0.256530 12 1 0 1.302135 2.124765 0.199079 13 1 0 0.824202 1.277357 -1.317203 14 6 0 0.976040 -1.206729 -0.257056 15 1 0 1.298851 -2.126776 0.197957 16 1 0 0.821503 -1.277989 -1.317719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909598 4.0338255 2.4718573 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7646918732 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.04D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554412599 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18065 -10.18062 -10.18062 -10.18060 -10.16427 Alpha occ. eigenvalues -- -10.16425 -0.80947 -0.75413 -0.69866 -0.63357 Alpha occ. eigenvalues -- -0.55680 -0.54560 -0.47460 -0.45426 -0.43562 Alpha occ. eigenvalues -- -0.40536 -0.37429 -0.36277 -0.35923 -0.35145 Alpha occ. eigenvalues -- -0.33795 -0.25142 -0.19862 Alpha virt. eigenvalues -- 0.00318 0.05040 0.11106 0.11488 0.13351 Alpha virt. eigenvalues -- 0.14412 0.15284 0.15850 0.19326 0.19533 Alpha virt. eigenvalues -- 0.20366 0.20558 0.22949 0.31508 0.32009 Alpha virt. eigenvalues -- 0.36211 0.36532 0.50416 0.50715 0.51346 Alpha virt. eigenvalues -- 0.52550 0.57457 0.57529 0.60770 0.63211 Alpha virt. eigenvalues -- 0.63414 0.65710 0.67289 0.73333 0.75330 Alpha virt. eigenvalues -- 0.80036 0.81750 0.82566 0.85340 0.87110 Alpha virt. eigenvalues -- 0.87623 0.88491 0.91303 0.95032 0.95385 Alpha virt. eigenvalues -- 0.96041 0.97171 0.99106 1.07673 1.17180 Alpha virt. eigenvalues -- 1.18935 1.22748 1.23595 1.38007 1.39786 Alpha virt. eigenvalues -- 1.41919 1.54303 1.56246 1.56322 1.73332 Alpha virt. eigenvalues -- 1.74438 1.74780 1.79715 1.81812 1.90159 Alpha virt. eigenvalues -- 1.99393 2.02596 2.04836 2.07413 2.08752 Alpha virt. eigenvalues -- 2.10254 2.24497 2.27070 2.27315 2.27766 Alpha virt. eigenvalues -- 2.30205 2.31002 2.33058 2.50894 2.54265 Alpha virt. eigenvalues -- 2.60305 2.60511 2.77900 2.81354 2.86802 Alpha virt. eigenvalues -- 2.89760 4.17410 4.27043 4.28246 4.41857 Alpha virt. eigenvalues -- 4.42269 4.51022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786209 0.379943 0.566660 -0.028268 -0.033444 0.566703 2 H 0.379943 0.617833 -0.054896 -0.007553 0.005995 -0.054921 3 C 0.566660 -0.054896 5.088439 0.362194 0.377039 -0.046231 4 H -0.028268 -0.007553 0.362194 0.574616 -0.042433 0.005824 5 H -0.033444 0.005995 0.377039 -0.042433 0.571773 -0.009272 6 C 0.566703 -0.054921 -0.046231 0.005824 -0.009272 5.088371 7 H -0.028277 -0.007556 0.005826 -0.000231 -0.000096 0.362212 8 H -0.033478 0.006001 -0.009282 -0.000096 0.005325 0.377045 9 C -0.052423 -0.000373 -0.038338 0.001937 -0.006978 -0.038339 10 H -0.000374 0.000027 -0.001127 -0.000045 0.001554 -0.001122 11 C -0.038333 -0.001120 -0.023401 0.000595 -0.000204 0.137346 12 H 0.001936 -0.000045 0.000595 -0.000002 -0.000044 -0.008715 13 H -0.006978 0.001550 -0.000205 -0.000044 0.000080 -0.020621 14 C -0.038352 -0.001129 0.137310 -0.008705 -0.020627 -0.023407 15 H 0.001936 -0.000045 -0.008717 -0.000775 -0.002026 0.000595 16 H -0.006981 0.001555 -0.020628 -0.002025 0.002259 -0.000206 7 8 9 10 11 12 1 C -0.028277 -0.033478 -0.052423 -0.000374 -0.038333 0.001936 2 H -0.007556 0.006001 -0.000373 0.000027 -0.001120 -0.000045 3 C 0.005826 -0.009282 -0.038338 -0.001127 -0.023401 0.000595 4 H -0.000231 -0.000096 0.001937 -0.000045 0.000595 -0.000002 5 H -0.000096 0.005325 -0.006978 0.001554 -0.000204 -0.000044 6 C 0.362212 0.377045 -0.038339 -0.001122 0.137346 -0.008715 7 H 0.574612 -0.042427 0.001937 -0.000045 -0.008703 -0.000771 8 H -0.042427 0.571802 -0.006973 0.001549 -0.020609 -0.002027 9 C 0.001937 -0.006973 4.786130 0.379945 0.566702 -0.028269 10 H -0.000045 0.001549 0.379945 0.617846 -0.054911 -0.007554 11 C -0.008703 -0.020609 0.566702 -0.054911 5.088271 0.362220 12 H -0.000771 -0.002027 -0.028269 -0.007554 0.362220 0.574583 13 H -0.002027 0.002258 -0.033465 0.005999 0.377046 -0.042426 14 C 0.000595 -0.000205 0.566685 -0.054912 -0.046224 0.005826 15 H -0.000002 -0.000044 -0.028267 -0.007552 0.005825 -0.000231 16 H -0.000045 0.000080 -0.033461 0.005998 -0.009277 -0.000096 13 14 15 16 1 C -0.006978 -0.038352 0.001936 -0.006981 2 H 0.001550 -0.001129 -0.000045 0.001555 3 C -0.000205 0.137310 -0.008717 -0.020628 4 H -0.000044 -0.008705 -0.000775 -0.002025 5 H 0.000080 -0.020627 -0.002026 0.002259 6 C -0.020621 -0.023407 0.000595 -0.000206 7 H -0.002027 0.000595 -0.000002 -0.000045 8 H 0.002258 -0.000205 -0.000044 0.000080 9 C -0.033465 0.566685 -0.028267 -0.033461 10 H 0.005999 -0.054912 -0.007552 0.005998 11 C 0.377046 -0.046224 0.005825 -0.009277 12 H -0.042426 0.005826 -0.000231 -0.000096 13 H 0.571779 -0.009284 -0.000096 0.005329 14 C -0.009284 5.088436 0.362207 0.377041 15 H -0.000096 0.362207 0.574592 -0.042426 16 H 0.005329 0.377041 -0.042426 0.571784 Mulliken charges: 1 1 C -0.036479 2 H 0.114734 3 C -0.335236 4 H 0.145013 5 H 0.151100 6 C -0.335261 7 H 0.144999 8 H 0.151084 9 C -0.036450 10 H 0.114722 11 C -0.335223 12 H 0.145023 13 H 0.151107 14 C -0.335254 15 H 0.145025 16 H 0.151098 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078255 3 C -0.039124 6 C -0.039179 9 C 0.078272 11 C -0.039094 14 C -0.039130 Electronic spatial extent (au): = 567.5585 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.0006 Z= 0.0000 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2016 YY= -35.4650 ZZ= -36.1364 XY= 0.0046 XZ= 1.7054 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2673 YY= 2.4694 ZZ= 1.7979 XY= 0.0046 XZ= 1.7054 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0034 YYY= -0.0029 ZZZ= 0.0003 XYY= -0.0013 XXY= 0.0015 XXZ= 0.0002 XZZ= -0.0006 YZZ= 0.0001 YYZ= 0.0010 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.6959 YYYY= -312.3936 ZZZZ= -90.7625 XXXY= 0.0281 XXXZ= 10.3594 YYYX= 0.0068 YYYZ= -0.0082 ZZZX= 1.5153 ZZZY= -0.0028 XXYY= -110.9250 XXZZ= -72.9704 YYZZ= -69.1434 XXYZ= -0.0015 YYXZ= 3.5267 ZZXY= 0.0010 N-N= 2.317646918732D+02 E-N=-1.005925258758D+03 KE= 2.325132675842D+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 0.009053876 0.000065151 0.004088114 2 1 0.002576924 0.000004169 -0.009821395 3 6 -0.005736817 0.002056819 -0.004239195 4 1 0.003754824 0.008001844 -0.002714584 5 1 -0.000669984 0.001060385 0.009220741 6 6 -0.005707430 -0.002038009 -0.004158044 7 1 0.003725747 -0.008047247 -0.002741617 8 1 -0.000720623 -0.001108590 0.009255743 9 6 -0.009055532 0.000035230 -0.004046367 10 1 -0.002581669 0.000004267 0.009820085 11 6 0.005782362 -0.002104796 0.004209929 12 1 -0.003773845 -0.008021133 0.002724886 13 1 0.000687712 -0.001102303 -0.009280295 14 6 0.005741533 0.002073227 0.004214236 15 1 -0.003757096 0.008037808 0.002725681 16 1 0.000680017 0.001083177 -0.009257918 ------------------------------------------------------------------- Cartesian Forces: Max 0.009821395 RMS 0.005236068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012676824 RMS 0.004220319 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00787 0.01615 0.02297 0.02347 0.03459 Eigenvalues --- 0.04456 0.04465 0.05980 0.05990 0.06169 Eigenvalues --- 0.06635 0.06934 0.06948 0.07009 0.07983 Eigenvalues --- 0.07988 0.08000 0.08006 0.08493 0.08687 Eigenvalues --- 0.09235 0.10529 0.11492 0.14265 0.14738 Eigenvalues --- 0.15081 0.16955 0.22074 0.36478 0.36483 Eigenvalues --- 0.36485 0.36485 0.36501 0.36501 0.36695 Eigenvalues --- 0.36701 0.36701 0.36705 0.43195 0.44702 Eigenvalues --- 0.47450 0.47454 RFO step: Lambda=-4.41043695D-03 EMin= 7.87262915D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02019117 RMS(Int)= 0.00013316 Iteration 2 RMS(Cart)= 0.00007885 RMS(Int)= 0.00005475 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.01009 0.00000 0.02730 0.02730 2.06036 R2 2.62539 0.01257 0.00000 0.02626 0.02626 2.65165 R3 2.62524 0.01267 0.00000 0.02647 0.02647 2.65170 R4 2.03340 0.00912 0.00000 0.02470 0.02470 2.05810 R5 2.03009 0.00927 0.00000 0.02496 0.02496 2.05506 R6 3.81818 0.00290 0.00000 0.03251 0.03251 3.85069 R7 2.03330 0.00916 0.00000 0.02480 0.02480 2.05810 R8 2.03000 0.00932 0.00000 0.02508 0.02508 2.05508 R9 3.81820 0.00289 0.00000 0.03227 0.03227 3.85047 R10 2.03305 0.01009 0.00000 0.02731 0.02731 2.06036 R11 2.62520 0.01268 0.00000 0.02647 0.02647 2.65167 R12 2.62527 0.01264 0.00000 0.02638 0.02638 2.65165 R13 2.03332 0.00914 0.00000 0.02476 0.02476 2.05809 R14 2.02994 0.00933 0.00000 0.02513 0.02513 2.05507 R15 2.03331 0.00915 0.00000 0.02479 0.02479 2.05810 R16 2.02999 0.00931 0.00000 0.02506 0.02506 2.05506 A1 2.06280 -0.00023 0.00000 -0.00578 -0.00588 2.05692 A2 2.06294 -0.00023 0.00000 -0.00576 -0.00586 2.05708 A3 2.10312 0.00014 0.00000 0.00262 0.00245 2.10557 A4 2.07705 0.00004 0.00000 0.00084 0.00070 2.07775 A5 2.07503 -0.00032 0.00000 -0.00491 -0.00497 2.07006 A6 1.77726 0.00062 0.00000 0.01109 0.01103 1.78829 A7 1.98657 -0.00043 0.00000 -0.00824 -0.00829 1.97827 A8 1.75506 0.00087 0.00000 0.01029 0.01027 1.76533 A9 1.68321 -0.00028 0.00000 -0.00006 -0.00002 1.68319 A10 2.07699 0.00004 0.00000 0.00081 0.00068 2.07766 A11 2.07429 -0.00027 0.00000 -0.00433 -0.00437 2.06992 A12 1.77767 0.00060 0.00000 0.01086 0.01080 1.78846 A13 1.98664 -0.00044 0.00000 -0.00833 -0.00837 1.97827 A14 1.75559 0.00085 0.00000 0.00994 0.00992 1.76551 A15 1.68356 -0.00029 0.00000 -0.00036 -0.00032 1.68323 A16 2.06294 -0.00024 0.00000 -0.00579 -0.00588 2.05706 A17 2.06286 -0.00023 0.00000 -0.00575 -0.00585 2.05701 A18 2.10301 0.00015 0.00000 0.00266 0.00249 2.10549 A19 1.77763 0.00058 0.00000 0.01088 0.01082 1.78845 A20 1.75494 0.00088 0.00000 0.01033 0.01030 1.76524 A21 1.68310 -0.00026 0.00000 -0.00004 0.00000 1.68310 A22 2.07725 0.00003 0.00000 0.00066 0.00052 2.07777 A23 2.07458 -0.00029 0.00000 -0.00451 -0.00457 2.07001 A24 1.98672 -0.00044 0.00000 -0.00837 -0.00841 1.97831 A25 1.77753 0.00058 0.00000 0.01089 0.01083 1.78836 A26 1.75494 0.00089 0.00000 0.01036 0.01033 1.76527 A27 1.68318 -0.00027 0.00000 -0.00006 -0.00002 1.68317 A28 2.07716 0.00004 0.00000 0.00078 0.00064 2.07780 A29 2.07474 -0.00030 0.00000 -0.00469 -0.00474 2.07000 A30 1.98666 -0.00044 0.00000 -0.00832 -0.00837 1.97829 D1 -0.31526 -0.00131 0.00000 -0.02663 -0.02661 -0.34187 D2 -2.87132 0.00012 0.00000 -0.00134 -0.00136 -2.87269 D3 1.59202 0.00017 0.00000 -0.00642 -0.00640 1.58562 D4 -3.10261 -0.00024 0.00000 0.00262 0.00264 -3.09997 D5 0.62452 0.00119 0.00000 0.02792 0.02788 0.65240 D6 -1.19532 0.00124 0.00000 0.02283 0.02285 -1.17247 D7 0.31577 0.00129 0.00000 0.02630 0.02628 0.34206 D8 2.87054 -0.00008 0.00000 0.00190 0.00193 2.87247 D9 -1.59240 -0.00016 0.00000 0.00668 0.00666 -1.58574 D10 3.10309 0.00022 0.00000 -0.00296 -0.00297 3.10012 D11 -0.62533 -0.00115 0.00000 -0.02736 -0.02733 -0.65266 D12 1.19492 -0.00123 0.00000 -0.02258 -0.02259 1.17232 D13 0.96020 -0.00065 0.00000 -0.01201 -0.01209 0.94811 D14 3.10517 -0.00007 0.00000 -0.00344 -0.00345 3.10172 D15 -1.15767 -0.00041 0.00000 -0.00988 -0.00993 -1.16760 D16 3.10499 -0.00006 0.00000 -0.00333 -0.00333 3.10166 D17 -1.03323 0.00052 0.00000 0.00525 0.00532 -1.02791 D18 0.98712 0.00018 0.00000 -0.00120 -0.00116 0.98595 D19 -1.15792 -0.00039 0.00000 -0.00970 -0.00974 -1.16766 D20 0.98705 0.00019 0.00000 -0.00112 -0.00109 0.98596 D21 3.00740 -0.00015 0.00000 -0.00756 -0.00757 2.99982 D22 -0.95914 0.00063 0.00000 0.01140 0.01148 -0.94766 D23 -3.10424 0.00006 0.00000 0.00297 0.00298 -3.10126 D24 1.15856 0.00040 0.00000 0.00946 0.00950 1.16806 D25 -3.10421 0.00005 0.00000 0.00295 0.00295 -3.10126 D26 1.03387 -0.00052 0.00000 -0.00548 -0.00555 1.02832 D27 -0.98651 -0.00018 0.00000 0.00100 0.00097 -0.98554 D28 1.15842 0.00041 0.00000 0.00956 0.00960 1.16802 D29 -0.98669 -0.00017 0.00000 0.00113 0.00110 -0.98559 D30 -3.00707 0.00017 0.00000 0.00761 0.00762 -2.99945 D31 -1.59231 -0.00016 0.00000 0.00666 0.00663 -1.58567 D32 0.31516 0.00131 0.00000 0.02669 0.02667 0.34183 D33 2.87109 -0.00010 0.00000 0.00154 0.00157 2.87266 D34 1.19482 -0.00122 0.00000 -0.02245 -0.02247 1.17236 D35 3.10229 0.00025 0.00000 -0.00241 -0.00243 3.09986 D36 -0.62496 -0.00117 0.00000 -0.02757 -0.02753 -0.65249 D37 1.59175 0.00018 0.00000 -0.00629 -0.00627 1.58549 D38 -0.31561 -0.00130 0.00000 -0.02642 -0.02640 -0.34201 D39 -2.87156 0.00011 0.00000 -0.00125 -0.00128 -2.87284 D40 -1.19539 0.00125 0.00000 0.02282 0.02284 -1.17255 D41 -3.10276 -0.00024 0.00000 0.00270 0.00271 -3.10005 D42 0.62448 0.00118 0.00000 0.02786 0.02783 0.65231 Item Value Threshold Converged? Maximum Force 0.012677 0.000450 NO RMS Force 0.004220 0.000300 NO Maximum Displacement 0.045083 0.001800 NO RMS Displacement 0.020175 0.001200 NO Predicted change in Energy=-2.253610D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436197 -0.001005 -0.274586 2 1 0 1.827347 -0.001149 -1.292301 3 6 0 0.987336 1.218400 0.255054 4 1 0 1.323374 2.148616 -0.200925 5 1 0 0.835589 1.295155 1.329165 6 6 0 0.985496 -1.219824 0.254921 7 1 0 1.320298 -2.150445 -0.201138 8 1 0 0.833910 -1.296405 1.329081 9 6 0 -1.436161 0.001122 0.274633 10 1 0 -1.827239 0.001580 1.292375 11 6 0 -0.987291 -1.218370 -0.254831 12 1 0 -1.323198 -2.148525 0.201353 13 1 0 -0.835682 -1.295267 -1.328956 14 6 0 -0.985452 1.219786 -0.255149 15 1 0 -1.320075 2.150593 0.200658 16 1 0 -0.833566 1.296104 -1.329273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090295 0.000000 3 C 1.403191 2.141782 0.000000 4 H 2.153840 2.463043 1.089100 0.000000 5 H 2.147738 3.088053 1.087489 1.818654 0.000000 6 C 1.403221 2.141910 2.438225 3.415896 2.738903 7 H 2.153815 2.463170 3.415859 4.299062 3.801175 8 H 2.147687 3.088082 2.738854 3.801140 2.591561 9 C 2.924396 3.620189 2.712100 3.528870 2.819115 10 H 3.620137 4.476221 3.237054 4.094640 2.960633 11 C 2.712133 3.237307 3.177575 4.083954 3.485649 12 H 3.528827 4.094894 4.083826 5.062765 4.217968 13 H 2.819263 2.961048 3.485829 4.218330 4.070509 14 C 2.712028 3.237006 2.037695 2.489246 2.414938 15 H 3.528777 4.094531 2.489194 2.673780 2.579184 16 H 2.818986 2.960522 2.414915 2.579213 3.139008 6 7 8 9 10 6 C 0.000000 7 H 1.089100 0.000000 8 H 1.087503 1.818661 0.000000 9 C 2.712106 3.528975 2.819337 0.000000 10 H 3.237223 4.094971 2.961051 1.090294 0.000000 11 C 2.037581 2.489300 2.414879 1.403203 2.141877 12 H 2.489060 2.673962 2.578952 2.153860 2.463197 13 H 2.414757 2.579061 3.138901 2.147719 3.088102 14 C 3.177500 4.083854 3.485840 1.403193 2.141836 15 H 4.083909 5.062799 4.218386 2.153874 2.463193 16 H 3.485478 4.217881 4.070434 2.147700 3.088077 11 12 13 14 15 11 C 0.000000 12 H 1.089093 0.000000 13 H 1.087494 1.818671 0.000000 14 C 2.438157 3.415843 2.738793 0.000000 15 H 3.415864 4.299118 3.801092 1.089097 0.000000 16 H 2.738730 3.801056 2.591372 1.087491 1.818661 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 -1.436401 0.000287 -0.273356 2 1 0 -1.828426 0.000190 -1.290735 3 6 0 -0.986467 -1.218869 0.255948 4 1 0 -1.322427 -2.149274 -0.199702 5 1 0 -0.833757 -1.295502 1.329931 6 6 0 -0.985860 1.219356 0.255712 7 1 0 -1.321526 2.149788 -0.200098 8 1 0 -0.833389 1.296059 1.329738 9 6 0 1.436430 -0.000364 0.273391 10 1 0 1.828384 -0.000581 1.290796 11 6 0 0.986488 1.218879 -0.255738 12 1 0 1.322316 2.149222 0.200118 13 1 0 0.833916 1.295653 -1.329735 14 6 0 0.985882 -1.219279 -0.255952 15 1 0 1.321368 -2.149896 0.199605 16 1 0 0.833110 -1.295719 -1.329942 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5003413 3.9369391 2.4119038 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1818476086 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.40D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\6-31g\chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 -0.000611 -0.000261 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556586586 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0103 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 0.001454092 0.000008227 0.001568369 2 1 -0.000566618 -0.000008601 -0.000278679 3 6 -0.002383705 -0.000600694 -0.001664214 4 1 0.000602037 -0.000221735 0.000300898 5 1 0.000192366 0.000074985 0.000083172 6 6 -0.002378066 0.000614052 -0.001648654 7 1 0.000593348 0.000216366 0.000300136 8 1 0.000190463 -0.000080053 0.000074788 9 6 -0.001451460 0.000013986 -0.001568173 10 1 0.000564909 -0.000003212 0.000277094 11 6 0.002415265 0.000587466 0.001658706 12 1 -0.000610423 0.000218530 -0.000303968 13 1 -0.000201750 -0.000077839 -0.000080717 14 6 0.002379637 -0.000599912 0.001662478 15 1 -0.000605127 -0.000220735 -0.000299527 16 1 -0.000194968 0.000079171 -0.000081709 ------------------------------------------------------------------- Cartesian Forces: Max 0.002415265 RMS 0.000993990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001275282 RMS 0.000327392 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.17D-03 DEPred=-2.25D-03 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 5.0454D-01 4.4245D-01 Trust test= 9.65D-01 RLast= 1.47D-01 DXMaxT set to 4.42D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00782 0.01597 0.02306 0.02339 0.03457 Eigenvalues --- 0.04372 0.04394 0.05903 0.05910 0.06200 Eigenvalues --- 0.06685 0.06877 0.06977 0.06981 0.08016 Eigenvalues --- 0.08027 0.08029 0.08045 0.08555 0.08840 Eigenvalues --- 0.09322 0.10509 0.11582 0.14389 0.14615 Eigenvalues --- 0.14952 0.17044 0.22082 0.36423 0.36480 Eigenvalues --- 0.36484 0.36485 0.36501 0.36617 0.36696 Eigenvalues --- 0.36701 0.36704 0.36738 0.43319 0.44813 Eigenvalues --- 0.47452 0.49301 RFO step: Lambda=-1.14417364D-04 EMin= 7.81538279D-03 Quartic linear search produced a step of -0.00090. Iteration 1 RMS(Cart)= 0.00255210 RMS(Int)= 0.00001572 Iteration 2 RMS(Cart)= 0.00001377 RMS(Int)= 0.00001065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06036 0.00006 -0.00002 0.00082 0.00079 2.06115 R2 2.65165 -0.00075 -0.00002 -0.00093 -0.00096 2.65069 R3 2.65170 -0.00075 -0.00002 -0.00094 -0.00096 2.65074 R4 2.05810 -0.00013 -0.00002 0.00024 0.00022 2.05832 R5 2.05506 0.00006 -0.00002 0.00077 0.00074 2.05580 R6 3.85069 -0.00127 -0.00003 -0.01406 -0.01409 3.83660 R7 2.05810 -0.00013 -0.00002 0.00025 0.00023 2.05833 R8 2.05508 0.00005 -0.00002 0.00075 0.00073 2.05581 R9 3.85047 -0.00128 -0.00003 -0.01422 -0.01425 3.83622 R10 2.06036 0.00006 -0.00002 0.00082 0.00079 2.06115 R11 2.65167 -0.00074 -0.00002 -0.00091 -0.00094 2.65073 R12 2.65165 -0.00075 -0.00002 -0.00094 -0.00096 2.65069 R13 2.05809 -0.00013 -0.00002 0.00026 0.00023 2.05832 R14 2.05507 0.00006 -0.00002 0.00076 0.00074 2.05580 R15 2.05810 -0.00013 -0.00002 0.00025 0.00023 2.05832 R16 2.05506 0.00006 -0.00002 0.00076 0.00074 2.05580 A1 2.05692 0.00001 0.00001 -0.00200 -0.00202 2.05490 A2 2.05708 -0.00001 0.00001 -0.00212 -0.00215 2.05494 A3 2.10557 -0.00012 0.00000 -0.00029 -0.00031 2.10526 A4 2.07775 -0.00024 0.00000 -0.00254 -0.00257 2.07518 A5 2.07006 -0.00006 0.00000 -0.00134 -0.00135 2.06872 A6 1.78829 0.00020 -0.00001 0.00350 0.00349 1.79177 A7 1.97827 -0.00004 0.00001 -0.00199 -0.00200 1.97628 A8 1.76533 0.00044 -0.00001 0.00561 0.00561 1.77094 A9 1.68319 -0.00005 0.00000 0.00093 0.00094 1.68413 A10 2.07766 -0.00024 0.00000 -0.00251 -0.00254 2.07512 A11 2.06992 -0.00005 0.00000 -0.00125 -0.00125 2.06867 A12 1.78846 0.00020 -0.00001 0.00343 0.00341 1.79188 A13 1.97827 -0.00005 0.00001 -0.00201 -0.00201 1.97625 A14 1.76551 0.00044 -0.00001 0.00550 0.00550 1.77101 A15 1.68323 -0.00005 0.00000 0.00094 0.00094 1.68418 A16 2.05706 -0.00001 0.00001 -0.00210 -0.00212 2.05493 A17 2.05701 0.00000 0.00001 -0.00205 -0.00207 2.05493 A18 2.10549 -0.00011 0.00000 -0.00025 -0.00027 2.10522 A19 1.78845 0.00019 -0.00001 0.00344 0.00343 1.79188 A20 1.76524 0.00045 -0.00001 0.00566 0.00566 1.77090 A21 1.68310 -0.00004 0.00000 0.00104 0.00105 1.68415 A22 2.07777 -0.00024 0.00000 -0.00258 -0.00261 2.07517 A23 2.07001 -0.00006 0.00000 -0.00132 -0.00132 2.06869 A24 1.97831 -0.00005 0.00001 -0.00203 -0.00204 1.97627 A25 1.78836 0.00019 -0.00001 0.00344 0.00343 1.79179 A26 1.76527 0.00045 -0.00001 0.00565 0.00564 1.77092 A27 1.68317 -0.00004 0.00000 0.00096 0.00096 1.68413 A28 2.07780 -0.00024 0.00000 -0.00257 -0.00259 2.07521 A29 2.07000 -0.00006 0.00000 -0.00130 -0.00130 2.06869 A30 1.97829 -0.00005 0.00001 -0.00200 -0.00201 1.97628 D1 -0.34187 -0.00059 0.00002 -0.01451 -0.01448 -0.35635 D2 -2.87269 0.00002 0.00000 -0.00359 -0.00360 -2.87628 D3 1.58562 -0.00002 0.00001 -0.00639 -0.00638 1.57924 D4 -3.09997 -0.00024 0.00000 -0.00130 -0.00130 -3.10127 D5 0.65240 0.00038 -0.00003 0.00962 0.00959 0.66199 D6 -1.17247 0.00033 -0.00002 0.00682 0.00680 -1.16568 D7 0.34206 0.00059 -0.00002 0.01444 0.01441 0.35647 D8 2.87247 -0.00002 0.00000 0.00371 0.00371 2.87617 D9 -1.58574 0.00002 -0.00001 0.00650 0.00649 -1.57925 D10 3.10012 0.00024 0.00000 0.00126 0.00126 3.10138 D11 -0.65266 -0.00037 0.00002 -0.00948 -0.00945 -0.66210 D12 1.17232 -0.00033 0.00002 -0.00669 -0.00666 1.16566 D13 0.94811 -0.00004 0.00001 -0.00283 -0.00283 0.94528 D14 3.10172 -0.00005 0.00000 -0.00210 -0.00209 3.09963 D15 -1.16760 -0.00001 0.00001 -0.00269 -0.00268 -1.17028 D16 3.10166 -0.00005 0.00000 -0.00206 -0.00205 3.09960 D17 -1.02791 -0.00006 0.00000 -0.00132 -0.00132 -1.02923 D18 0.98595 -0.00002 0.00000 -0.00191 -0.00191 0.98405 D19 -1.16766 -0.00001 0.00001 -0.00265 -0.00264 -1.17030 D20 0.98596 -0.00002 0.00000 -0.00191 -0.00191 0.98405 D21 2.99982 0.00001 0.00001 -0.00251 -0.00250 2.99732 D22 -0.94766 0.00003 -0.00001 0.00252 0.00251 -0.94514 D23 -3.10126 0.00005 0.00000 0.00179 0.00178 -3.09948 D24 1.16806 0.00001 -0.00001 0.00238 0.00238 1.17044 D25 -3.10126 0.00005 0.00000 0.00179 0.00178 -3.09948 D26 1.02832 0.00006 0.00000 0.00105 0.00105 1.02937 D27 -0.98554 0.00002 0.00000 0.00165 0.00164 -0.98389 D28 1.16802 0.00001 -0.00001 0.00242 0.00241 1.17043 D29 -0.98559 0.00003 0.00000 0.00169 0.00168 -0.98391 D30 -2.99945 -0.00001 -0.00001 0.00228 0.00227 -2.99717 D31 -1.58567 0.00002 -0.00001 0.00647 0.00647 -1.57921 D32 0.34183 0.00060 -0.00002 0.01460 0.01457 0.35640 D33 2.87266 -0.00003 0.00000 0.00358 0.00358 2.87624 D34 1.17236 -0.00033 0.00002 -0.00668 -0.00666 1.16570 D35 3.09986 0.00025 0.00000 0.00145 0.00144 3.10130 D36 -0.65249 -0.00038 0.00002 -0.00958 -0.00955 -0.66204 D37 1.58549 -0.00002 0.00001 -0.00631 -0.00631 1.57918 D38 -0.34201 -0.00059 0.00002 -0.01443 -0.01439 -0.35640 D39 -2.87284 0.00003 0.00000 -0.00351 -0.00351 -2.87635 D40 -1.17255 0.00033 -0.00002 0.00685 0.00683 -1.16572 D41 -3.10005 -0.00024 0.00000 -0.00126 -0.00125 -3.10130 D42 0.65231 0.00038 -0.00002 0.00966 0.00963 0.66193 Item Value Threshold Converged? Maximum Force 0.001275 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.008774 0.001800 NO RMS Displacement 0.002558 0.001200 NO Predicted change in Energy=-5.725979D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436350 -0.001024 -0.272726 2 1 0 1.822726 -0.001304 -1.292713 3 6 0 0.983847 1.217876 0.253626 4 1 0 1.325502 2.146811 -0.201067 5 1 0 0.833614 1.295967 1.328251 6 6 0 0.981980 -1.219251 0.253653 7 1 0 1.322333 -2.148685 -0.201003 8 1 0 0.831750 -1.297081 1.328303 9 6 0 -1.436262 0.001098 0.272762 10 1 0 -1.822596 0.001458 1.292763 11 6 0 -0.983683 -1.217824 -0.253534 12 1 0 -1.325292 -2.146747 0.201218 13 1 0 -0.833541 -1.295961 -1.328171 14 6 0 -0.981975 1.219270 -0.253735 15 1 0 -1.322250 2.148776 0.200827 16 1 0 -0.831623 1.296985 -1.328372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090715 0.000000 3 C 1.402684 2.140393 0.000000 4 H 2.151888 2.460350 1.089218 0.000000 5 H 2.146766 3.087184 1.087883 1.817885 0.000000 6 C 1.402713 2.140443 2.437127 3.413964 2.739177 7 H 2.151881 2.460379 3.413941 4.295498 3.800407 8 H 2.146765 3.087199 2.739174 3.800416 2.593049 9 C 2.923947 3.615483 2.708846 3.529298 2.818347 10 H 3.615452 4.469123 3.230418 4.092016 2.955075 11 C 2.708788 3.230440 3.171911 4.081159 3.481919 12 H 3.529223 4.092037 4.081122 5.061935 4.217032 13 H 2.818374 2.955190 3.482005 4.217169 4.068670 14 C 2.708833 3.230421 2.030239 2.487480 2.409341 15 H 3.529274 4.091990 2.487458 2.678080 2.578007 16 H 2.818319 2.955062 2.409338 2.578024 3.135389 6 7 8 9 10 6 C 0.000000 7 H 1.089220 0.000000 8 H 1.087887 1.817877 0.000000 9 C 2.708783 3.529287 2.818389 0.000000 10 H 3.230406 4.092069 2.955169 1.090713 0.000000 11 C 2.030042 2.487363 2.409210 1.402707 2.140434 12 H 2.487267 2.678003 2.577806 2.151899 2.460399 13 H 2.409184 2.577875 3.135292 2.146770 3.087203 14 C 3.171899 4.081144 3.482021 1.402683 2.140412 15 H 4.081160 5.061962 4.217209 2.151905 2.460416 16 H 3.481868 4.217005 4.068650 2.146752 3.087194 11 12 13 14 15 11 C 0.000000 12 H 1.089217 0.000000 13 H 1.087885 1.817880 0.000000 14 C 2.437095 3.413930 2.739130 0.000000 15 H 3.413952 4.295524 3.800380 1.089218 0.000000 16 H 2.739099 3.800348 2.592947 1.087884 1.817887 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 -1.436679 0.000019 -0.270747 2 1 0 -1.824465 -0.000024 -1.290198 3 6 0 -0.982587 -1.218535 0.255037 4 1 0 -1.324213 -2.147734 -0.199139 5 1 0 -0.830813 -1.296467 1.329458 6 6 0 -0.982443 1.218592 0.254946 7 1 0 -1.324082 2.147763 -0.199284 8 1 0 -0.830783 1.296581 1.329383 9 6 0 1.436685 -0.000045 0.270770 10 1 0 1.824429 -0.000083 1.290235 11 6 0 0.982517 1.218531 -0.254959 12 1 0 1.324097 2.147717 0.199276 13 1 0 0.830835 1.296509 -1.329391 14 6 0 0.982532 -1.218564 -0.255041 15 1 0 1.324093 -2.147807 0.199094 16 1 0 0.830750 -1.296438 -1.329466 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5063389 3.9496794 2.4169443 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3767782272 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.40D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\6-31g\chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000380 -0.000103 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556680844 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001169874 0.000009846 0.000152724 2 1 -0.000262729 -0.000002380 0.000033914 3 6 -0.002217569 0.000206870 -0.000630154 4 1 0.000281202 -0.000135547 0.000227341 5 1 0.000281166 0.000069740 -0.000065298 6 6 -0.002237209 -0.000209612 -0.000626960 7 1 0.000279174 0.000134617 0.000228598 8 1 0.000285051 -0.000070584 -0.000066196 9 6 -0.001169363 0.000011870 -0.000154469 10 1 0.000261767 -0.000000581 -0.000033588 11 6 0.002248669 -0.000221389 0.000630129 12 1 -0.000285630 0.000135074 -0.000229557 13 1 -0.000288138 -0.000069860 0.000064471 14 6 0.002218163 0.000206853 0.000629874 15 1 -0.000282325 -0.000136160 -0.000226679 16 1 -0.000282102 0.000071242 0.000065850 ------------------------------------------------------------------- Cartesian Forces: Max 0.002248669 RMS 0.000729508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001272206 RMS 0.000232746 Search for a local minimum. Step number 3 out of a maximum of 98 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 1 2 3 DE= -9.43D-05 DEPred=-5.73D-05 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 4.84D-02 DXNew= 7.4411D-01 1.4516D-01 Trust test= 1.65D+00 RLast= 4.84D-02 DXMaxT set to 4.42D-01 ITU= 1 1 0 Eigenvalues --- 0.00782 0.01229 0.01651 0.02310 0.03088 Eigenvalues --- 0.03462 0.04375 0.05804 0.05883 0.05890 Eigenvalues --- 0.06219 0.06693 0.06975 0.06998 0.07433 Eigenvalues --- 0.08019 0.08032 0.08052 0.08178 0.09337 Eigenvalues --- 0.09351 0.10512 0.11618 0.14552 0.14747 Eigenvalues --- 0.14890 0.17070 0.22087 0.36480 0.36484 Eigenvalues --- 0.36485 0.36501 0.36523 0.36609 0.36696 Eigenvalues --- 0.36701 0.36704 0.37497 0.43325 0.44814 Eigenvalues --- 0.47452 0.55568 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.10796832D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.82318 -1.82318 Iteration 1 RMS(Cart)= 0.00755956 RMS(Int)= 0.00010384 Iteration 2 RMS(Cart)= 0.00007066 RMS(Int)= 0.00008475 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06115 -0.00012 0.00145 -0.00027 0.00118 2.06233 R2 2.65069 0.00023 -0.00175 0.00367 0.00192 2.65261 R3 2.65074 0.00024 -0.00175 0.00373 0.00198 2.65273 R4 2.05832 -0.00012 0.00040 0.00015 0.00055 2.05887 R5 2.05580 -0.00010 0.00136 -0.00014 0.00121 2.05701 R6 3.83660 -0.00126 -0.02569 -0.02696 -0.05265 3.78395 R7 2.05833 -0.00012 0.00042 0.00014 0.00056 2.05889 R8 2.05581 -0.00010 0.00132 -0.00013 0.00119 2.05700 R9 3.83622 -0.00127 -0.02597 -0.02727 -0.05325 3.78297 R10 2.06115 -0.00012 0.00144 -0.00026 0.00118 2.06233 R11 2.65073 0.00025 -0.00171 0.00373 0.00202 2.65276 R12 2.65069 0.00023 -0.00176 0.00368 0.00193 2.65261 R13 2.05832 -0.00012 0.00043 0.00015 0.00057 2.05889 R14 2.05580 -0.00010 0.00135 -0.00013 0.00122 2.05702 R15 2.05832 -0.00012 0.00042 0.00014 0.00056 2.05888 R16 2.05580 -0.00010 0.00135 -0.00014 0.00121 2.05701 A1 2.05490 0.00001 -0.00369 -0.00047 -0.00435 2.05054 A2 2.05494 0.00000 -0.00391 -0.00045 -0.00456 2.05038 A3 2.10526 -0.00006 -0.00057 -0.00090 -0.00161 2.10365 A4 2.07518 -0.00011 -0.00468 -0.00104 -0.00593 2.06925 A5 2.06872 -0.00005 -0.00245 -0.00152 -0.00409 2.06463 A6 1.79177 0.00008 0.00636 0.00195 0.00830 1.80007 A7 1.97628 -0.00007 -0.00364 -0.00298 -0.00679 1.96948 A8 1.77094 0.00022 0.01023 0.00311 0.01338 1.78432 A9 1.68413 0.00010 0.00171 0.00431 0.00604 1.69017 A10 2.07512 -0.00011 -0.00463 -0.00105 -0.00589 2.06923 A11 2.06867 -0.00005 -0.00228 -0.00158 -0.00398 2.06469 A12 1.79188 0.00008 0.00622 0.00200 0.00822 1.80009 A13 1.97625 -0.00007 -0.00367 -0.00300 -0.00685 1.96941 A14 1.77101 0.00021 0.01003 0.00311 0.01317 1.78418 A15 1.68418 0.00010 0.00172 0.00441 0.00616 1.69033 A16 2.05493 0.00000 -0.00387 -0.00047 -0.00453 2.05041 A17 2.05493 0.00000 -0.00378 -0.00048 -0.00446 2.05048 A18 2.10522 -0.00006 -0.00050 -0.00088 -0.00152 2.10370 A19 1.79188 0.00008 0.00625 0.00199 0.00823 1.80011 A20 1.77090 0.00022 0.01032 0.00315 0.01351 1.78441 A21 1.68415 0.00011 0.00191 0.00440 0.00633 1.69048 A22 2.07517 -0.00011 -0.00475 -0.00107 -0.00603 2.06914 A23 2.06869 -0.00005 -0.00241 -0.00157 -0.00410 2.06459 A24 1.97627 -0.00007 -0.00372 -0.00300 -0.00690 1.96936 A25 1.79179 0.00008 0.00626 0.00196 0.00821 1.79999 A26 1.77092 0.00022 0.01029 0.00312 0.01344 1.78436 A27 1.68413 0.00010 0.00175 0.00430 0.00607 1.69020 A28 2.07521 -0.00011 -0.00473 -0.00106 -0.00600 2.06921 A29 2.06869 -0.00005 -0.00238 -0.00151 -0.00401 2.06469 A30 1.97628 -0.00007 -0.00367 -0.00297 -0.00681 1.96946 D1 -0.35635 -0.00030 -0.02640 -0.00632 -0.03263 -0.38898 D2 -2.87628 0.00012 -0.00655 0.00416 -0.00244 -2.87873 D3 1.57924 -0.00003 -0.01164 -0.00164 -0.01328 1.56596 D4 -3.10127 -0.00014 -0.00236 -0.00114 -0.00344 -3.10470 D5 0.66199 0.00027 0.01748 0.00933 0.02675 0.68874 D6 -1.16568 0.00012 0.01240 0.00353 0.01591 -1.14976 D7 0.35647 0.00030 0.02627 0.00641 0.03260 0.38907 D8 2.87617 -0.00012 0.00676 -0.00423 0.00257 2.87874 D9 -1.57925 0.00004 0.01183 0.00171 0.01354 -1.56571 D10 3.10138 0.00014 0.00229 0.00123 0.00346 3.10483 D11 -0.66210 -0.00027 -0.01722 -0.00941 -0.02657 -0.68868 D12 1.16566 -0.00012 -0.01215 -0.00347 -0.01560 1.15006 D13 0.94528 0.00000 -0.00516 -0.00077 -0.00596 0.93931 D14 3.09963 -0.00001 -0.00381 0.00010 -0.00371 3.09592 D15 -1.17028 0.00000 -0.00489 -0.00112 -0.00603 -1.17631 D16 3.09960 0.00000 -0.00374 0.00011 -0.00363 3.09598 D17 -1.02923 -0.00001 -0.00240 0.00097 -0.00137 -1.03060 D18 0.98405 -0.00001 -0.00348 -0.00024 -0.00369 0.98036 D19 -1.17030 0.00000 -0.00482 -0.00111 -0.00595 -1.17625 D20 0.98405 -0.00001 -0.00348 -0.00025 -0.00370 0.98036 D21 2.99732 0.00000 -0.00456 -0.00146 -0.00601 2.99131 D22 -0.94514 0.00000 0.00458 0.00072 0.00534 -0.93981 D23 -3.09948 0.00000 0.00325 -0.00016 0.00308 -3.09640 D24 1.17044 0.00000 0.00433 0.00105 0.00540 1.17584 D25 -3.09948 0.00000 0.00325 -0.00016 0.00308 -3.09640 D26 1.02937 0.00001 0.00191 -0.00104 0.00082 1.03019 D27 -0.98389 0.00000 0.00300 0.00017 0.00314 -0.98075 D28 1.17043 0.00000 0.00440 0.00105 0.00547 1.17589 D29 -0.98391 0.00001 0.00306 0.00017 0.00321 -0.98070 D30 -2.99717 0.00000 0.00415 0.00139 0.00553 -2.99164 D31 -1.57921 0.00003 0.01179 0.00168 0.01348 -1.56573 D32 0.35640 0.00030 0.02656 0.00642 0.03290 0.38930 D33 2.87624 -0.00012 0.00652 -0.00424 0.00233 2.87857 D34 1.16570 -0.00012 -0.01214 -0.00351 -0.01564 1.15006 D35 3.10130 0.00015 0.00262 0.00122 0.00378 3.10508 D36 -0.66204 -0.00028 -0.01741 -0.00943 -0.02678 -0.68883 D37 1.57918 -0.00003 -0.01150 -0.00163 -0.01313 1.56605 D38 -0.35640 -0.00030 -0.02624 -0.00631 -0.03247 -0.38887 D39 -2.87635 0.00012 -0.00641 0.00418 -0.00228 -2.87862 D40 -1.16572 0.00013 0.01246 0.00356 0.01600 -1.14972 D41 -3.10130 -0.00014 -0.00229 -0.00112 -0.00334 -3.10464 D42 0.66193 0.00027 0.01755 0.00937 0.02686 0.68879 Item Value Threshold Converged? Maximum Force 0.001272 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.025890 0.001800 NO RMS Displacement 0.007575 0.001200 NO Predicted change in Energy=-1.182393D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.432860 -0.001054 -0.269709 2 1 0 1.810219 -0.001584 -1.293732 3 6 0 0.970459 1.218265 0.249740 4 1 0 1.325619 2.144505 -0.200783 5 1 0 0.827146 1.299517 1.325726 6 6 0 0.968444 -1.219538 0.250066 7 1 0 1.322196 -2.146467 -0.200163 8 1 0 0.824928 -1.300337 1.326053 9 6 0 -1.432677 0.001043 0.269705 10 1 0 -1.810068 0.001228 1.293716 11 6 0 -0.969983 -1.218188 -0.249892 12 1 0 -1.325291 -2.144502 0.200390 13 1 0 -0.826741 -1.299293 -1.325902 14 6 0 -0.968589 1.219665 -0.249876 15 1 0 -1.322449 2.146425 0.200611 16 1 0 -0.825191 1.300680 -1.325869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091340 0.000000 3 C 1.403703 2.139050 0.000000 4 H 2.149343 2.456638 1.089510 0.000000 5 H 2.145644 3.085589 1.088525 1.814583 0.000000 6 C 1.403763 2.138998 2.437804 3.412861 2.742745 7 H 2.149391 2.456540 3.412851 4.290973 3.801081 8 H 2.145734 3.085585 2.742805 3.801165 2.599855 9 C 2.915866 3.600100 2.693899 3.524767 2.812120 10 H 3.600123 4.449874 3.209734 4.081629 2.939638 11 C 2.693596 3.209245 3.154560 4.071843 3.471467 12 H 3.524593 4.081167 4.071990 5.058047 4.214336 13 H 2.811897 2.939157 3.471408 4.214059 4.064516 14 C 2.693976 3.209807 2.002380 2.474092 2.390306 15 H 3.524854 4.081742 2.474131 2.678318 2.569805 16 H 2.812255 2.939781 2.390334 2.569794 3.124288 6 7 8 9 10 6 C 0.000000 7 H 1.089515 0.000000 8 H 1.088519 1.814537 0.000000 9 C 2.693620 3.524472 2.811804 0.000000 10 H 3.209300 4.081096 2.939101 1.091340 0.000000 11 C 2.001864 2.473511 2.389990 1.403778 2.139029 12 H 2.473711 2.677617 2.569663 2.149348 2.456527 13 H 2.390131 2.569616 3.124240 2.145692 3.085561 14 C 3.154639 4.071979 3.471406 1.403702 2.139007 15 H 4.071897 5.058033 4.214026 2.149323 2.456527 16 H 3.471627 4.214417 4.064587 2.145682 3.085577 11 12 13 14 15 11 C 0.000000 12 H 1.089520 0.000000 13 H 1.088528 1.814524 0.000000 14 C 2.437853 3.412856 2.742827 0.000000 15 H 3.412889 4.290928 3.801177 1.089514 0.000000 16 H 2.742880 3.801163 2.599974 1.088525 1.814577 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 -1.433778 -0.000449 -0.264386 2 1 0 -1.814942 -0.000382 -1.286999 3 6 0 -0.968159 -1.219247 0.253411 4 1 0 -1.324011 -2.145890 -0.195736 5 1 0 -0.820761 -1.300281 1.328861 6 6 0 -0.968723 1.218557 0.253589 7 1 0 -1.325127 2.145084 -0.195374 8 1 0 -0.821293 1.299573 1.329030 9 6 0 1.433745 0.000518 0.264371 10 1 0 1.814940 0.000795 1.286972 11 6 0 0.967832 1.219227 -0.253572 12 1 0 1.323832 2.145944 0.195333 13 1 0 0.820506 1.300115 -1.329047 14 6 0 0.969019 -1.218625 -0.253411 15 1 0 1.325531 -2.144984 0.195810 16 1 0 0.821707 -1.299859 -1.328858 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5106729 4.0058974 2.4357050 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9802123893 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.41D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\6-31g\chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000002 -0.001355 -0.000181 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556828063 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000756841 0.000016303 -0.001753922 2 1 0.000333425 0.000007754 0.000527497 3 6 -0.001452996 0.000687893 0.001020570 4 1 -0.000271590 -0.000013141 -0.000069539 5 1 0.000461022 0.000003185 -0.000163140 6 6 -0.001542539 -0.000722632 0.001000975 7 1 -0.000257606 0.000018945 -0.000065281 8 1 0.000476980 0.000002491 -0.000152979 9 6 -0.000759126 0.000016165 0.001751930 10 1 -0.000332489 0.000003007 -0.000526015 11 6 0.001506471 -0.000704563 -0.001012109 12 1 0.000273229 0.000016451 0.000069768 13 1 -0.000464614 0.000000903 0.000158966 14 6 0.001457905 0.000682479 -0.001018369 15 1 0.000274087 -0.000014936 0.000068642 16 1 -0.000458999 -0.000000304 0.000163006 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753922 RMS 0.000711484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001016783 RMS 0.000289462 Search for a local minimum. Step number 4 out of a maximum of 98 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 1 2 3 4 DE= -1.47D-04 DEPred=-1.18D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 7.4411D-01 3.8555D-01 Trust test= 1.25D+00 RLast= 1.29D-01 DXMaxT set to 4.42D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00786 0.00937 0.01624 0.02319 0.02968 Eigenvalues --- 0.03471 0.04328 0.05808 0.05834 0.05839 Eigenvalues --- 0.06264 0.06701 0.06957 0.07066 0.07385 Eigenvalues --- 0.08028 0.08045 0.08067 0.08227 0.09422 Eigenvalues --- 0.10372 0.10524 0.11707 0.14411 0.14747 Eigenvalues --- 0.14912 0.17122 0.22097 0.36480 0.36484 Eigenvalues --- 0.36485 0.36501 0.36534 0.36613 0.36696 Eigenvalues --- 0.36701 0.36704 0.37813 0.43314 0.44801 Eigenvalues --- 0.47452 0.58989 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.71460488D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.71204 -1.68498 0.97294 Iteration 1 RMS(Cart)= 0.00426741 RMS(Int)= 0.00003637 Iteration 2 RMS(Cart)= 0.00002899 RMS(Int)= 0.00002330 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06233 -0.00038 0.00007 -0.00036 -0.00029 2.06204 R2 2.65261 0.00099 0.00230 0.00084 0.00314 2.65575 R3 2.65273 0.00102 0.00235 0.00092 0.00327 2.65599 R4 2.05887 -0.00007 0.00018 0.00021 0.00039 2.05926 R5 2.05701 -0.00022 0.00014 0.00021 0.00035 2.05736 R6 3.78395 -0.00066 -0.02378 -0.01069 -0.03447 3.74948 R7 2.05889 -0.00007 0.00018 0.00021 0.00039 2.05927 R8 2.05700 -0.00021 0.00014 0.00022 0.00036 2.05736 R9 3.78297 -0.00070 -0.02405 -0.01126 -0.03531 3.74766 R10 2.06233 -0.00038 0.00007 -0.00036 -0.00029 2.06205 R11 2.65276 0.00101 0.00235 0.00091 0.00327 2.65602 R12 2.65261 0.00099 0.00231 0.00083 0.00314 2.65576 R13 2.05889 -0.00007 0.00018 0.00021 0.00039 2.05928 R14 2.05702 -0.00022 0.00015 0.00021 0.00036 2.05738 R15 2.05888 -0.00007 0.00018 0.00021 0.00038 2.05927 R16 2.05701 -0.00022 0.00014 0.00021 0.00035 2.05736 A1 2.05054 0.00011 -0.00113 0.00159 0.00051 2.05105 A2 2.05038 0.00012 -0.00116 0.00164 0.00053 2.05090 A3 2.10365 -0.00022 -0.00084 -0.00452 -0.00539 2.09825 A4 2.06925 -0.00004 -0.00173 -0.00191 -0.00363 2.06561 A5 2.06463 0.00001 -0.00160 -0.00150 -0.00318 2.06145 A6 1.80007 -0.00001 0.00251 0.00286 0.00541 1.80548 A7 1.96948 -0.00003 -0.00289 -0.00101 -0.00394 1.96554 A8 1.78432 -0.00020 0.00407 -0.00008 0.00397 1.78829 A9 1.69017 0.00031 0.00339 0.00442 0.00780 1.69797 A10 2.06923 -0.00004 -0.00172 -0.00199 -0.00371 2.06552 A11 2.06469 0.00000 -0.00161 -0.00160 -0.00329 2.06140 A12 1.80009 0.00000 0.00253 0.00299 0.00555 1.80564 A13 1.96941 -0.00003 -0.00292 -0.00104 -0.00400 1.96541 A14 1.78418 -0.00020 0.00403 0.00000 0.00401 1.78819 A15 1.69033 0.00032 0.00347 0.00454 0.00801 1.69834 A16 2.05041 0.00012 -0.00116 0.00163 0.00052 2.05092 A17 2.05048 0.00012 -0.00116 0.00161 0.00051 2.05098 A18 2.10370 -0.00023 -0.00082 -0.00454 -0.00538 2.09832 A19 1.80011 0.00000 0.00253 0.00299 0.00554 1.80565 A20 1.78441 -0.00021 0.00411 -0.00009 0.00401 1.78842 A21 1.69048 0.00031 0.00349 0.00448 0.00796 1.69845 A22 2.06914 -0.00003 -0.00176 -0.00195 -0.00371 2.06543 A23 2.06459 0.00000 -0.00163 -0.00156 -0.00327 2.06132 A24 1.96936 -0.00003 -0.00293 -0.00102 -0.00400 1.96537 A25 1.79999 0.00000 0.00250 0.00289 0.00542 1.80542 A26 1.78436 -0.00021 0.00408 -0.00009 0.00397 1.78833 A27 1.69020 0.00030 0.00339 0.00440 0.00779 1.69799 A28 2.06921 -0.00004 -0.00175 -0.00190 -0.00365 2.06557 A29 2.06469 0.00001 -0.00158 -0.00152 -0.00318 2.06151 A30 1.96946 -0.00003 -0.00289 -0.00100 -0.00393 1.96553 D1 -0.38898 0.00021 -0.00915 -0.00023 -0.00938 -0.39836 D2 -2.87873 0.00030 0.00176 0.00722 0.00896 -2.86976 D3 1.56596 -0.00006 -0.00325 0.00072 -0.00253 1.56343 D4 -3.10470 0.00015 -0.00119 0.00265 0.00146 -3.10325 D5 0.68874 0.00024 0.00972 0.01010 0.01980 0.70853 D6 -1.14976 -0.00012 0.00472 0.00360 0.00831 -1.14146 D7 0.38907 -0.00019 0.00919 0.00043 0.00962 0.39869 D8 2.87874 -0.00031 -0.00178 -0.00736 -0.00912 2.86962 D9 -1.56571 0.00007 0.00333 -0.00067 0.00266 -1.56305 D10 3.10483 -0.00014 0.00124 -0.00246 -0.00122 3.10362 D11 -0.68868 -0.00025 -0.00973 -0.01025 -0.01996 -0.70864 D12 1.15006 0.00013 -0.00463 -0.00356 -0.00818 1.14187 D13 0.93931 0.00026 -0.00150 0.00243 0.00094 0.94025 D14 3.09592 0.00013 -0.00061 0.00149 0.00087 3.09680 D15 -1.17631 0.00015 -0.00168 0.00172 0.00003 -1.17627 D16 3.09598 0.00013 -0.00059 0.00147 0.00088 3.09685 D17 -1.03060 0.00000 0.00030 0.00052 0.00081 -1.02979 D18 0.98036 0.00002 -0.00077 0.00076 -0.00003 0.98033 D19 -1.17625 0.00014 -0.00166 0.00170 0.00003 -1.17622 D20 0.98036 0.00002 -0.00078 0.00076 -0.00004 0.98032 D21 2.99131 0.00003 -0.00185 0.00099 -0.00088 2.99043 D22 -0.93981 -0.00025 0.00136 -0.00237 -0.00102 -0.94082 D23 -3.09640 -0.00013 0.00046 -0.00142 -0.00095 -3.09735 D24 1.17584 -0.00014 0.00153 -0.00165 -0.00010 1.17574 D25 -3.09640 -0.00012 0.00046 -0.00141 -0.00095 -3.09735 D26 1.03019 0.00000 -0.00044 -0.00046 -0.00088 1.02931 D27 -0.98075 -0.00001 0.00063 -0.00069 -0.00004 -0.98079 D28 1.17589 -0.00014 0.00155 -0.00167 -0.00011 1.17578 D29 -0.98070 -0.00002 0.00065 -0.00071 -0.00004 -0.98074 D30 -2.99164 -0.00003 0.00172 -0.00094 0.00080 -2.99084 D31 -1.56573 0.00007 0.00330 -0.00067 0.00263 -1.56310 D32 0.38930 -0.00020 0.00925 0.00034 0.00958 0.39888 D33 2.87857 -0.00030 -0.00182 -0.00730 -0.00911 2.86947 D34 1.15006 0.00013 -0.00465 -0.00357 -0.00822 1.14184 D35 3.10508 -0.00015 0.00129 -0.00256 -0.00126 3.10382 D36 -0.68883 -0.00025 -0.00978 -0.01019 -0.01995 -0.70878 D37 1.56605 -0.00007 -0.00321 0.00070 -0.00251 1.56354 D38 -0.38887 0.00021 -0.00912 -0.00026 -0.00937 -0.39825 D39 -2.87862 0.00030 0.00180 0.00719 0.00898 -2.86965 D40 -1.14972 -0.00012 0.00475 0.00359 0.00833 -1.14139 D41 -3.10464 0.00015 -0.00116 0.00263 0.00147 -3.10317 D42 0.68879 0.00024 0.00976 0.01008 0.01982 0.70861 Item Value Threshold Converged? Maximum Force 0.001017 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.017326 0.001800 NO RMS Displacement 0.004269 0.001200 NO Predicted change in Energy=-3.193247D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431800 -0.001058 -0.269955 2 1 0 1.809901 -0.001593 -1.293540 3 6 0 0.961530 1.217858 0.247865 4 1 0 1.320827 2.143679 -0.200729 5 1 0 0.826179 1.299508 1.325037 6 6 0 0.959276 -1.219120 0.248170 7 1 0 1.317224 -2.145644 -0.200065 8 1 0 0.823893 -1.300278 1.325377 9 6 0 -1.431630 0.001036 0.269934 10 1 0 -1.809783 0.001213 1.293502 11 6 0 -0.960830 -1.217791 -0.248000 12 1 0 -1.320324 -2.143690 0.200303 13 1 0 -0.825677 -1.299267 -1.325220 14 6 0 -0.959650 1.219246 -0.247996 15 1 0 -1.317652 2.145585 0.200572 16 1 0 -0.824204 1.300680 -1.325173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091187 0.000000 3 C 1.405364 2.140730 0.000000 4 H 2.148721 2.456750 1.089713 0.000000 5 H 2.145285 3.085048 1.088708 1.812530 0.000000 6 C 1.405492 2.140749 2.436979 3.411838 2.742415 7 H 2.148782 2.456700 3.411789 4.289325 3.799491 8 H 2.145368 3.085048 2.742441 3.799576 2.599786 9 C 2.913883 3.598886 2.684838 3.519724 2.810155 10 H 3.598925 4.449147 3.202148 4.077205 2.938513 11 C 2.684324 3.201444 3.142250 4.062963 3.464771 12 H 3.519403 4.076574 4.063142 5.051538 4.210476 13 H 2.809828 2.937896 3.464769 4.210206 4.062773 14 C 2.684894 3.202191 1.984140 2.461176 2.381189 15 H 3.519795 4.077295 2.461216 2.668824 2.564426 16 H 2.810259 2.938609 2.381208 2.564406 3.122079 6 7 8 9 10 6 C 0.000000 7 H 1.089720 0.000000 8 H 1.088710 1.812454 0.000000 9 C 2.684340 3.519280 2.809762 0.000000 10 H 3.201502 4.076507 2.937881 1.091188 0.000000 11 C 1.983177 2.460231 2.380663 1.405507 2.140776 12 H 2.460426 2.667762 2.564138 2.148741 2.456677 13 H 2.380764 2.564050 3.121978 2.145340 3.085031 14 C 3.142306 4.063119 3.464755 1.405365 2.140688 15 H 4.062992 5.051508 4.210151 2.148695 2.456628 16 H 3.464909 4.210550 4.062834 2.145322 3.085034 11 12 13 14 15 11 C 0.000000 12 H 1.089725 0.000000 13 H 1.088719 1.812443 0.000000 14 C 2.437038 3.411803 2.742493 0.000000 15 H 3.411868 4.289276 3.799617 1.089717 0.000000 16 H 2.742565 3.799592 2.599947 1.088709 1.812527 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 -1.433257 -0.000351 -0.261715 2 1 0 -1.817243 -0.000252 -1.283107 3 6 0 -0.958806 -1.218769 0.253456 4 1 0 -1.319760 -2.144972 -0.193013 5 1 0 -0.817178 -1.300221 1.329836 6 6 0 -0.958968 1.218209 0.253617 7 1 0 -1.320408 2.144352 -0.192601 8 1 0 -0.817469 1.299566 1.330022 9 6 0 1.433233 0.000426 0.261686 10 1 0 1.817270 0.000685 1.283061 11 6 0 0.958251 1.218755 -0.253595 12 1 0 1.319401 2.145037 0.192582 13 1 0 0.816821 1.300033 -1.330024 14 6 0 0.959489 -1.218282 -0.253453 15 1 0 1.320985 -2.144239 0.193097 16 1 0 0.817927 -1.299914 -1.329828 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5150820 4.0386113 2.4479458 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3291393427 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\6-31g\chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001034 0.000034 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556895421 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143603 0.000037314 -0.001397346 2 1 0.000304405 0.000005965 0.000452092 3 6 -0.000626824 0.000609731 0.000910520 4 1 -0.000323514 0.000052596 -0.000108658 5 1 0.000250403 -0.000019798 -0.000149487 6 6 -0.000772583 -0.000661745 0.000890178 7 1 -0.000305973 -0.000048294 -0.000103231 8 1 0.000272296 0.000023680 -0.000139154 9 6 -0.000144967 0.000036851 0.001397112 10 1 -0.000303173 0.000001395 -0.000451651 11 6 0.000740932 -0.000642363 -0.000899990 12 1 0.000320797 -0.000050336 0.000107118 13 1 -0.000262489 0.000022664 0.000144552 14 6 0.000629584 0.000603609 -0.000908896 15 1 0.000326103 0.000051634 0.000107288 16 1 -0.000248600 -0.000022903 0.000149551 ------------------------------------------------------------------- Cartesian Forces: Max 0.001397346 RMS 0.000502888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000846521 RMS 0.000229319 Search for a local minimum. Step number 5 out of a maximum of 98 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 1 2 3 4 5 DE= -6.74D-05 DEPred=-3.19D-05 R= 2.11D+00 TightC=F SS= 1.41D+00 RLast= 7.56D-02 DXNew= 7.4411D-01 2.2673D-01 Trust test= 2.11D+00 RLast= 7.56D-02 DXMaxT set to 4.42D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00777 0.00790 0.01624 0.02323 0.02560 Eigenvalues --- 0.03476 0.04302 0.05782 0.05816 0.05822 Eigenvalues --- 0.06280 0.06696 0.06933 0.07116 0.07190 Eigenvalues --- 0.08044 0.08064 0.08077 0.08260 0.08855 Eigenvalues --- 0.09459 0.10535 0.11762 0.14344 0.14681 Eigenvalues --- 0.15223 0.17118 0.22099 0.36480 0.36484 Eigenvalues --- 0.36485 0.36501 0.36531 0.36586 0.36696 Eigenvalues --- 0.36701 0.36704 0.37000 0.43313 0.44779 Eigenvalues --- 0.47452 0.54288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.18617617D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.06717 -0.95180 -1.16821 1.05284 Iteration 1 RMS(Cart)= 0.00509651 RMS(Int)= 0.00006558 Iteration 2 RMS(Cart)= 0.00002201 RMS(Int)= 0.00006200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06204 -0.00032 -0.00101 -0.00024 -0.00125 2.06080 R2 2.65575 0.00080 0.00458 -0.00069 0.00389 2.65964 R3 2.65599 0.00085 0.00473 -0.00054 0.00419 2.66018 R4 2.05926 -0.00002 0.00024 0.00012 0.00037 2.05963 R5 2.05736 -0.00018 -0.00027 0.00007 -0.00020 2.05716 R6 3.74948 -0.00043 -0.02802 -0.00209 -0.03012 3.71936 R7 2.05927 -0.00002 0.00024 0.00014 0.00037 2.05965 R8 2.05736 -0.00017 -0.00024 0.00008 -0.00017 2.05720 R9 3.74766 -0.00050 -0.02883 -0.00327 -0.03209 3.71557 R10 2.06205 -0.00032 -0.00100 -0.00024 -0.00125 2.06080 R11 2.65602 0.00084 0.00471 -0.00054 0.00416 2.66018 R12 2.65576 0.00080 0.00459 -0.00070 0.00389 2.65964 R13 2.05928 -0.00002 0.00023 0.00013 0.00036 2.05965 R14 2.05738 -0.00018 -0.00025 0.00007 -0.00018 2.05720 R15 2.05927 -0.00002 0.00023 0.00013 0.00036 2.05963 R16 2.05736 -0.00018 -0.00027 0.00007 -0.00020 2.05716 A1 2.05105 0.00004 0.00217 -0.00013 0.00224 2.05329 A2 2.05090 0.00005 0.00230 -0.00015 0.00233 2.05323 A3 2.09825 -0.00005 -0.00561 0.00031 -0.00524 2.09302 A4 2.06561 0.00007 -0.00186 0.00032 -0.00139 2.06422 A5 2.06145 0.00000 -0.00244 -0.00013 -0.00258 2.05887 A6 1.80548 -0.00007 0.00305 0.00007 0.00316 1.80864 A7 1.96554 -0.00001 -0.00288 0.00051 -0.00228 1.96326 A8 1.78829 -0.00024 -0.00013 -0.00096 -0.00112 1.78716 A9 1.69797 0.00021 0.00804 -0.00022 0.00779 1.70577 A10 2.06552 0.00007 -0.00196 0.00020 -0.00162 2.06390 A11 2.06140 -0.00002 -0.00265 -0.00021 -0.00289 2.05851 A12 1.80564 -0.00006 0.00328 0.00025 0.00357 1.80922 A13 1.96541 -0.00001 -0.00294 0.00043 -0.00243 1.96298 A14 1.78819 -0.00023 0.00001 -0.00090 -0.00092 1.78728 A15 1.69834 0.00023 0.00826 -0.00003 0.00822 1.70656 A16 2.05092 0.00005 0.00226 -0.00015 0.00231 2.05323 A17 2.05098 0.00005 0.00221 -0.00011 0.00229 2.05328 A18 2.09832 -0.00006 -0.00563 0.00028 -0.00528 2.09304 A19 1.80565 -0.00005 0.00326 0.00027 0.00356 1.80921 A20 1.78842 -0.00025 -0.00012 -0.00095 -0.00111 1.78731 A21 1.69845 0.00022 0.00813 -0.00002 0.00809 1.70654 A22 2.06543 0.00007 -0.00191 0.00022 -0.00154 2.06389 A23 2.06132 -0.00001 -0.00257 -0.00021 -0.00280 2.05852 A24 1.96537 -0.00001 -0.00291 0.00043 -0.00239 1.96298 A25 1.80542 -0.00006 0.00312 0.00006 0.00322 1.80864 A26 1.78833 -0.00024 -0.00015 -0.00097 -0.00116 1.78718 A27 1.69799 0.00021 0.00801 -0.00022 0.00777 1.70576 A28 2.06557 0.00007 -0.00185 0.00033 -0.00136 2.06420 A29 2.06151 0.00000 -0.00249 -0.00013 -0.00263 2.05888 A30 1.96553 -0.00001 -0.00287 0.00051 -0.00227 1.96326 D1 -0.39836 0.00027 0.00147 0.00158 0.00299 -0.39537 D2 -2.86976 0.00018 0.01307 0.00031 0.01339 -2.85637 D3 1.56343 -0.00003 0.00249 0.00059 0.00309 1.56652 D4 -3.10325 0.00016 0.00252 0.00156 0.00403 -3.09922 D5 0.70853 0.00006 0.01412 0.00029 0.01443 0.72296 D6 -1.14146 -0.00015 0.00354 0.00057 0.00412 -1.13733 D7 0.39869 -0.00025 -0.00114 -0.00129 -0.00238 0.39632 D8 2.86962 -0.00019 -0.01334 -0.00050 -0.01385 2.85577 D9 -1.56305 0.00004 -0.00244 -0.00046 -0.00290 -1.56595 D10 3.10362 -0.00014 -0.00222 -0.00127 -0.00344 3.10018 D11 -0.70864 -0.00008 -0.01442 -0.00047 -0.01491 -0.72355 D12 1.14187 0.00016 -0.00352 -0.00043 -0.00396 1.13792 D13 0.94025 0.00013 0.00329 -0.00052 0.00281 0.94307 D14 3.09680 0.00008 0.00270 -0.00054 0.00216 3.09896 D15 -1.17627 0.00007 0.00216 -0.00031 0.00185 -1.17442 D16 3.09685 0.00008 0.00268 -0.00055 0.00212 3.09897 D17 -1.02979 0.00003 0.00209 -0.00058 0.00146 -1.02833 D18 0.98033 0.00002 0.00155 -0.00035 0.00115 0.98148 D19 -1.17622 0.00007 0.00213 -0.00032 0.00181 -1.17441 D20 0.98032 0.00002 0.00154 -0.00034 0.00116 0.98148 D21 2.99043 0.00002 0.00100 -0.00011 0.00085 2.99128 D22 -0.94082 -0.00012 -0.00312 0.00045 -0.00270 -0.94352 D23 -3.09735 -0.00007 -0.00253 0.00051 -0.00202 -3.09937 D24 1.17574 -0.00007 -0.00199 0.00029 -0.00169 1.17404 D25 -3.09735 -0.00007 -0.00253 0.00051 -0.00202 -3.09937 D26 1.02931 -0.00002 -0.00195 0.00056 -0.00134 1.02798 D27 -0.98079 -0.00002 -0.00141 0.00035 -0.00101 -0.98180 D28 1.17578 -0.00007 -0.00203 0.00029 -0.00174 1.17404 D29 -0.98074 -0.00002 -0.00145 0.00034 -0.00106 -0.98180 D30 -2.99084 -0.00002 -0.00090 0.00013 -0.00073 -2.99158 D31 -1.56310 0.00004 -0.00245 -0.00043 -0.00289 -1.56599 D32 0.39888 -0.00026 -0.00132 -0.00132 -0.00257 0.39631 D33 2.86947 -0.00018 -0.01322 -0.00049 -0.01372 2.85575 D34 1.14184 0.00016 -0.00356 -0.00039 -0.00396 1.13788 D35 3.10382 -0.00015 -0.00242 -0.00127 -0.00364 3.10018 D36 -0.70878 -0.00007 -0.01432 -0.00044 -0.01478 -0.72356 D37 1.56354 -0.00004 0.00244 0.00057 0.00302 1.56656 D38 -0.39825 0.00027 0.00140 0.00157 0.00291 -0.39534 D39 -2.86965 0.00018 0.01302 0.00029 0.01332 -2.85633 D40 -1.14139 -0.00015 0.00354 0.00054 0.00409 -1.13730 D41 -3.10317 0.00016 0.00250 0.00153 0.00398 -3.09920 D42 0.70861 0.00006 0.01411 0.00025 0.01438 0.72300 Item Value Threshold Converged? Maximum Force 0.000847 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.017373 0.001800 NO RMS Displacement 0.005098 0.001200 NO Predicted change in Energy=-2.305400D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429525 -0.001049 -0.271530 2 1 0 1.812991 -0.001506 -1.292414 3 6 0 0.953599 1.217857 0.246733 4 1 0 1.312067 2.144441 -0.201418 5 1 0 0.825712 1.298984 1.324749 6 6 0 0.950795 -1.219142 0.246837 7 1 0 1.308103 -2.146367 -0.200941 8 1 0 0.823382 -1.299811 1.324964 9 6 0 -1.429415 0.001055 0.271520 10 1 0 -1.812918 0.001266 1.292391 11 6 0 -0.952449 -1.217796 -0.246699 12 1 0 -1.311130 -2.144441 0.201182 13 1 0 -0.825127 -1.298784 -1.324813 14 6 0 -0.951709 1.219222 -0.246846 15 1 0 -1.308845 2.146356 0.201234 16 1 0 -0.823699 1.300081 -1.324867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090528 0.000000 3 C 1.407421 2.143449 0.000000 4 H 2.149846 2.458919 1.089907 0.000000 5 H 2.145410 3.084726 1.088602 1.811222 0.000000 6 C 1.407707 2.143669 2.437000 3.412498 2.741988 7 H 2.149910 2.458995 3.412343 4.290810 3.798799 8 H 2.145457 3.084735 2.741932 3.798885 2.598797 9 C 2.910059 3.599874 2.675813 3.511908 2.807047 10 H 3.599902 4.452914 3.197985 4.073106 2.940662 11 C 2.674863 3.196958 3.131916 4.053976 3.459117 12 H 3.511236 4.072240 4.054148 5.043586 4.205434 13 H 2.806595 2.940008 3.459350 4.205403 4.061262 14 C 2.675808 3.197961 1.968203 2.445972 2.373921 15 H 3.511911 4.073100 2.445983 2.651661 2.556689 16 H 2.807041 2.940632 2.373916 2.556673 3.121061 6 7 8 9 10 6 C 0.000000 7 H 1.089917 0.000000 8 H 1.088622 1.811076 0.000000 9 C 2.674862 3.511217 2.806616 0.000000 10 H 3.196981 4.072240 2.940059 1.090529 0.000000 11 C 1.966194 2.444265 2.372853 1.407709 2.143669 12 H 2.444293 2.649923 2.555862 2.149905 2.458981 13 H 2.372831 2.555809 3.120722 2.145466 3.084740 14 C 3.131911 4.054139 3.459345 1.407422 2.143443 15 H 4.053964 5.043572 4.205381 2.149836 2.458886 16 H 3.459128 4.205448 4.061271 2.145417 3.084723 11 12 13 14 15 11 C 0.000000 12 H 1.089918 0.000000 13 H 1.088623 1.811077 0.000000 14 C 2.437018 3.412351 2.741968 0.000000 15 H 3.412503 4.290797 3.798919 1.089907 0.000000 16 H 2.742030 3.798836 2.598865 1.088602 1.811223 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 -1.431559 0.000082 -0.260290 2 1 0 -1.823036 0.000225 -1.278129 3 6 0 -0.950741 -1.218472 0.254271 4 1 0 -1.312086 -2.145324 -0.191007 5 1 0 -0.814330 -1.299458 1.331252 6 6 0 -0.949603 1.218528 0.254244 7 1 0 -1.311053 2.145486 -0.190754 8 1 0 -0.813776 1.299339 1.331332 9 6 0 1.431562 -0.000040 0.260273 10 1 0 1.823077 0.000062 1.278099 11 6 0 0.949704 1.218458 -0.254236 12 1 0 1.311260 2.145371 0.190771 13 1 0 0.813858 1.299305 -1.331320 14 6 0 0.950630 -1.218559 -0.254267 15 1 0 1.311910 -2.145426 0.191033 16 1 0 0.814207 -1.299561 -1.331245 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153469 4.0710806 2.4595765 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6338199948 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\6-31g\chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000975 0.000157 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556931090 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050697 0.000090910 -0.000009880 2 1 0.000026525 -0.000000666 0.000011746 3 6 0.000117235 -0.000034986 0.000013715 4 1 -0.000026521 -0.000017498 -0.000018398 5 1 -0.000007993 0.000012939 -0.000016518 6 6 -0.000146074 -0.000053757 0.000000962 7 1 -0.000007006 0.000016624 -0.000010245 8 1 0.000027777 -0.000014359 -0.000005960 9 6 -0.000050664 0.000090614 0.000010691 10 1 -0.000025816 -0.000001326 -0.000011982 11 6 0.000145414 -0.000050625 -0.000001103 12 1 0.000008447 0.000016492 0.000010222 13 1 -0.000028874 -0.000013881 0.000006245 14 6 -0.000118335 -0.000036213 -0.000013644 15 1 0.000027022 -0.000016968 0.000017633 16 1 0.000008167 0.000012701 0.000016515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146074 RMS 0.000047590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085589 RMS 0.000020254 Search for a local minimum. Step number 6 out of a maximum of 98 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 1 2 3 4 5 6 DE= -3.57D-05 DEPred=-2.31D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 6.54D-02 DXNew= 7.4411D-01 1.9632D-01 Trust test= 1.55D+00 RLast= 6.54D-02 DXMaxT set to 4.42D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00792 0.00863 0.01657 0.02076 0.02323 Eigenvalues --- 0.03475 0.04291 0.05812 0.05824 0.05853 Eigenvalues --- 0.06279 0.06476 0.06708 0.06908 0.07151 Eigenvalues --- 0.07850 0.08058 0.08079 0.08090 0.08350 Eigenvalues --- 0.09475 0.10558 0.11792 0.14324 0.14663 Eigenvalues --- 0.14981 0.17096 0.22096 0.36292 0.36480 Eigenvalues --- 0.36484 0.36485 0.36501 0.36627 0.36696 Eigenvalues --- 0.36701 0.36704 0.37129 0.43302 0.44757 Eigenvalues --- 0.47452 0.51610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.11354020D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98939 0.09047 -0.11577 0.06216 -0.02625 Iteration 1 RMS(Cart)= 0.00034422 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06080 0.00000 -0.00003 0.00000 -0.00003 2.06077 R2 2.65964 -0.00003 0.00012 -0.00008 0.00003 2.65967 R3 2.66018 0.00007 0.00012 0.00016 0.00028 2.66046 R4 2.05963 -0.00002 0.00001 -0.00004 -0.00003 2.05960 R5 2.05716 -0.00001 0.00001 -0.00004 -0.00003 2.05713 R6 3.71936 0.00009 -0.00091 0.00072 -0.00020 3.71917 R7 2.05965 -0.00001 0.00001 -0.00003 -0.00002 2.05963 R8 2.05720 -0.00001 0.00001 -0.00002 -0.00001 2.05719 R9 3.71557 -0.00006 -0.00094 -0.00090 -0.00185 3.71372 R10 2.06080 0.00000 -0.00003 0.00000 -0.00003 2.06077 R11 2.66018 0.00007 0.00012 0.00015 0.00027 2.66046 R12 2.65964 -0.00003 0.00012 -0.00009 0.00003 2.65967 R13 2.05965 -0.00001 0.00001 -0.00003 -0.00002 2.05963 R14 2.05720 -0.00001 0.00001 -0.00002 -0.00001 2.05718 R15 2.05963 -0.00002 0.00001 -0.00004 -0.00003 2.05960 R16 2.05716 -0.00001 0.00001 -0.00004 -0.00003 2.05713 A1 2.05329 0.00001 0.00012 -0.00010 0.00002 2.05331 A2 2.05323 0.00000 0.00012 -0.00012 0.00000 2.05324 A3 2.09302 -0.00002 -0.00033 0.00018 -0.00014 2.09287 A4 2.06422 -0.00001 -0.00013 -0.00001 -0.00014 2.06408 A5 2.05887 0.00002 -0.00011 0.00019 0.00008 2.05894 A6 1.80864 0.00001 0.00019 0.00002 0.00022 1.80885 A7 1.96326 0.00000 -0.00010 0.00005 -0.00004 1.96322 A8 1.78716 0.00000 0.00000 -0.00011 -0.00012 1.78705 A9 1.70577 -0.00002 0.00035 -0.00029 0.00006 1.70583 A10 2.06390 -0.00001 -0.00013 -0.00016 -0.00029 2.06362 A11 2.05851 0.00000 -0.00012 0.00006 -0.00007 2.05844 A12 1.80922 0.00002 0.00020 0.00028 0.00048 1.80970 A13 1.96298 0.00000 -0.00010 -0.00007 -0.00017 1.96280 A14 1.78728 -0.00001 0.00000 -0.00005 -0.00005 1.78723 A15 1.70656 0.00001 0.00036 0.00002 0.00038 1.70694 A16 2.05323 0.00000 0.00012 -0.00012 0.00001 2.05324 A17 2.05328 0.00001 0.00012 -0.00009 0.00003 2.05331 A18 2.09304 -0.00002 -0.00033 0.00017 -0.00016 2.09288 A19 1.80921 0.00002 0.00020 0.00028 0.00048 1.80970 A20 1.78731 -0.00001 0.00000 -0.00006 -0.00007 1.78724 A21 1.70654 0.00001 0.00035 0.00004 0.00039 1.70693 A22 2.06389 -0.00001 -0.00013 -0.00015 -0.00028 2.06361 A23 2.05852 0.00000 -0.00012 0.00005 -0.00007 2.05845 A24 1.96298 0.00000 -0.00010 -0.00007 -0.00017 1.96281 A25 1.80864 0.00001 0.00019 0.00002 0.00022 1.80886 A26 1.78718 0.00000 0.00000 -0.00011 -0.00012 1.78706 A27 1.70576 -0.00002 0.00035 -0.00029 0.00006 1.70582 A28 2.06420 -0.00001 -0.00013 0.00000 -0.00013 2.06407 A29 2.05888 0.00002 -0.00012 0.00019 0.00007 2.05895 A30 1.96326 0.00000 -0.00010 0.00005 -0.00005 1.96322 D1 -0.39537 0.00002 0.00001 0.00051 0.00052 -0.39485 D2 -2.85637 0.00000 0.00057 0.00013 0.00070 -2.85567 D3 1.56652 0.00002 0.00007 0.00038 0.00046 1.56698 D4 -3.09922 0.00003 0.00016 0.00064 0.00080 -3.09842 D5 0.72296 0.00001 0.00072 0.00027 0.00098 0.72395 D6 -1.13733 0.00003 0.00023 0.00052 0.00074 -1.13659 D7 0.39632 0.00000 0.00000 -0.00012 -0.00012 0.39620 D8 2.85577 -0.00002 -0.00058 -0.00040 -0.00098 2.85479 D9 -1.56595 0.00000 -0.00007 -0.00017 -0.00025 -1.56620 D10 3.10018 -0.00001 -0.00015 -0.00025 -0.00040 3.09979 D11 -0.72355 -0.00003 -0.00073 -0.00053 -0.00126 -0.72481 D12 1.13792 -0.00001 -0.00023 -0.00030 -0.00053 1.13739 D13 0.94307 0.00001 0.00019 -0.00041 -0.00022 0.94284 D14 3.09896 0.00001 0.00013 -0.00045 -0.00033 3.09863 D15 -1.17442 0.00000 0.00013 -0.00051 -0.00039 -1.17481 D16 3.09897 0.00001 0.00012 -0.00046 -0.00033 3.09863 D17 -1.02833 0.00000 0.00006 -0.00050 -0.00044 -1.02877 D18 0.98148 -0.00001 0.00007 -0.00057 -0.00050 0.98098 D19 -1.17441 0.00000 0.00013 -0.00052 -0.00039 -1.17481 D20 0.98148 -0.00001 0.00007 -0.00056 -0.00050 0.98098 D21 2.99128 -0.00001 0.00007 -0.00063 -0.00056 2.99073 D22 -0.94352 0.00000 -0.00018 0.00028 0.00011 -0.94342 D23 -3.09937 0.00000 -0.00012 0.00036 0.00024 -3.09912 D24 1.17404 0.00000 -0.00012 0.00044 0.00032 1.17436 D25 -3.09937 0.00000 -0.00012 0.00036 0.00024 -3.09912 D26 1.02798 0.00001 -0.00006 0.00044 0.00038 1.02836 D27 -0.98180 0.00001 -0.00006 0.00052 0.00046 -0.98134 D28 1.17404 0.00000 -0.00012 0.00044 0.00032 1.17436 D29 -0.98180 0.00001 -0.00006 0.00052 0.00046 -0.98134 D30 -2.99158 0.00001 -0.00007 0.00060 0.00054 -2.99104 D31 -1.56599 0.00000 -0.00007 -0.00016 -0.00023 -1.56622 D32 0.39631 0.00000 -0.00001 -0.00011 -0.00012 0.39619 D33 2.85575 -0.00002 -0.00057 -0.00040 -0.00097 2.85478 D34 1.13788 -0.00001 -0.00023 -0.00028 -0.00051 1.13737 D35 3.10018 -0.00001 -0.00016 -0.00024 -0.00040 3.09978 D36 -0.72356 -0.00003 -0.00073 -0.00053 -0.00125 -0.72481 D37 1.56656 0.00002 0.00007 0.00037 0.00044 1.56700 D38 -0.39534 0.00002 0.00001 0.00050 0.00051 -0.39483 D39 -2.85633 0.00000 0.00057 0.00011 0.00068 -2.85565 D40 -1.13730 0.00003 0.00023 0.00050 0.00073 -1.13658 D41 -3.09920 0.00003 0.00016 0.00063 0.00079 -3.09841 D42 0.72300 0.00001 0.00072 0.00025 0.00096 0.72396 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001130 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-2.347994D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4074 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4077 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,14) 1.9682 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,11) 1.9662 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4077 -DE/DX = 0.0001 ! ! R12 R(9,14) 1.4074 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6448 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6416 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9209 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2713 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9644 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.6273 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4865 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.3969 -DE/DX = 0.0 ! ! A9 A(5,3,14) 97.7333 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.253 -DE/DX = 0.0 ! ! A11 A(1,6,8) 117.944 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.6604 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4703 -DE/DX = 0.0 ! ! A14 A(7,6,11) 102.4033 -DE/DX = 0.0 ! ! A15 A(8,6,11) 97.7788 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6414 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6441 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9221 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.6603 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.4052 -DE/DX = 0.0 ! ! A21 A(6,11,13) 97.7774 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2523 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9446 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4703 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.6275 -DE/DX = 0.0 ! ! A26 A(3,14,15) 102.3977 -DE/DX = 0.0 ! ! A27 A(3,14,16) 97.733 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.2702 -DE/DX = 0.0 ! ! A29 A(9,14,16) 117.965 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4866 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -22.653 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -163.6579 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 89.7549 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.5723 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 41.4227 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -65.1644 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 22.7073 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 163.6235 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -89.7223 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.6274 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -41.4564 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 65.1978 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.0337 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 177.5571 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -67.2895 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.5579 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -58.9187 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 56.2347 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -67.289 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 56.2345 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 171.3878 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.0599 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.5806 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 67.2677 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -177.5806 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 58.8987 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -56.253 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 67.2677 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -56.253 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -171.4047 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -89.7248 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 22.7066 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 163.6224 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 65.1958 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.6272 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -41.457 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 89.7574 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -22.6511 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -163.6555 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -65.1625 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.571 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 41.4246 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429525 -0.001049 -0.271530 2 1 0 1.812991 -0.001506 -1.292414 3 6 0 0.953599 1.217857 0.246733 4 1 0 1.312067 2.144441 -0.201418 5 1 0 0.825712 1.298984 1.324749 6 6 0 0.950795 -1.219142 0.246837 7 1 0 1.308103 -2.146367 -0.200941 8 1 0 0.823382 -1.299811 1.324964 9 6 0 -1.429415 0.001055 0.271520 10 1 0 -1.812918 0.001266 1.292391 11 6 0 -0.952449 -1.217796 -0.246699 12 1 0 -1.311130 -2.144441 0.201182 13 1 0 -0.825127 -1.298784 -1.324813 14 6 0 -0.951709 1.219222 -0.246846 15 1 0 -1.308845 2.146356 0.201234 16 1 0 -0.823699 1.300081 -1.324867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090528 0.000000 3 C 1.407421 2.143449 0.000000 4 H 2.149846 2.458919 1.089907 0.000000 5 H 2.145410 3.084726 1.088602 1.811222 0.000000 6 C 1.407707 2.143669 2.437000 3.412498 2.741988 7 H 2.149910 2.458995 3.412343 4.290810 3.798799 8 H 2.145457 3.084735 2.741932 3.798885 2.598797 9 C 2.910059 3.599874 2.675813 3.511908 2.807047 10 H 3.599902 4.452914 3.197985 4.073106 2.940662 11 C 2.674863 3.196958 3.131916 4.053976 3.459117 12 H 3.511236 4.072240 4.054148 5.043586 4.205434 13 H 2.806595 2.940008 3.459350 4.205403 4.061262 14 C 2.675808 3.197961 1.968203 2.445972 2.373921 15 H 3.511911 4.073100 2.445983 2.651661 2.556689 16 H 2.807041 2.940632 2.373916 2.556673 3.121061 6 7 8 9 10 6 C 0.000000 7 H 1.089917 0.000000 8 H 1.088622 1.811076 0.000000 9 C 2.674862 3.511217 2.806616 0.000000 10 H 3.196981 4.072240 2.940059 1.090529 0.000000 11 C 1.966194 2.444265 2.372853 1.407709 2.143669 12 H 2.444293 2.649923 2.555862 2.149905 2.458981 13 H 2.372831 2.555809 3.120722 2.145466 3.084740 14 C 3.131911 4.054139 3.459345 1.407422 2.143443 15 H 4.053964 5.043572 4.205381 2.149836 2.458886 16 H 3.459128 4.205448 4.061271 2.145417 3.084723 11 12 13 14 15 11 C 0.000000 12 H 1.089918 0.000000 13 H 1.088623 1.811077 0.000000 14 C 2.437018 3.412351 2.741968 0.000000 15 H 3.412503 4.290797 3.798919 1.089907 0.000000 16 H 2.742030 3.798836 2.598865 1.088602 1.811223 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 -1.431559 0.000082 -0.260290 2 1 0 -1.823036 0.000225 -1.278129 3 6 0 -0.950741 -1.218472 0.254271 4 1 0 -1.312086 -2.145324 -0.191007 5 1 0 -0.814330 -1.299458 1.331252 6 6 0 -0.949603 1.218528 0.254244 7 1 0 -1.311053 2.145486 -0.190754 8 1 0 -0.813776 1.299339 1.331332 9 6 0 1.431562 -0.000040 0.260273 10 1 0 1.823077 0.000062 1.278099 11 6 0 0.949704 1.218458 -0.254236 12 1 0 1.311260 2.145371 0.190771 13 1 0 0.813858 1.299305 -1.331320 14 6 0 0.950630 -1.218559 -0.254267 15 1 0 1.311910 -2.145426 0.191033 16 1 0 0.814207 -1.299561 -1.331245 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153469 4.0710806 2.4595765 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18659 -10.18657 -10.18655 -10.18653 -10.16938 Alpha occ. eigenvalues -- -10.16938 -0.80657 -0.74815 -0.69942 -0.62954 Alpha occ. eigenvalues -- -0.55620 -0.54156 -0.46975 -0.44891 -0.43219 Alpha occ. eigenvalues -- -0.40019 -0.37177 -0.36424 -0.35738 -0.34736 Alpha occ. eigenvalues -- -0.33451 -0.26421 -0.19348 Alpha virt. eigenvalues -- -0.01130 0.06364 0.10950 0.11179 0.13038 Alpha virt. eigenvalues -- 0.14652 0.15197 0.15427 0.18916 0.19156 Alpha virt. eigenvalues -- 0.19788 0.19919 0.22329 0.30415 0.31673 Alpha virt. eigenvalues -- 0.35232 0.35271 0.50256 0.51128 0.51634 Alpha virt. eigenvalues -- 0.52416 0.57507 0.57631 0.60942 0.62534 Alpha virt. eigenvalues -- 0.63430 0.64902 0.66886 0.74349 0.74743 Alpha virt. eigenvalues -- 0.79552 0.80632 0.81016 0.83905 0.85951 Alpha virt. eigenvalues -- 0.86125 0.87830 0.90602 0.93797 0.94167 Alpha virt. eigenvalues -- 0.94249 0.96055 0.97655 1.04794 1.16432 Alpha virt. eigenvalues -- 1.17974 1.22325 1.24516 1.37531 1.39592 Alpha virt. eigenvalues -- 1.40536 1.52900 1.56373 1.58538 1.71467 Alpha virt. eigenvalues -- 1.73388 1.74588 1.80031 1.80967 1.89184 Alpha virt. eigenvalues -- 1.95325 2.01555 2.04004 2.08528 2.08581 Alpha virt. eigenvalues -- 2.09161 2.24235 2.24531 2.26420 2.27478 Alpha virt. eigenvalues -- 2.28725 2.29567 2.31026 2.47270 2.51643 Alpha virt. eigenvalues -- 2.58647 2.59394 2.76201 2.79159 2.81289 Alpha virt. eigenvalues -- 2.84683 4.14457 4.25288 4.26655 4.42189 Alpha virt. eigenvalues -- 4.42284 4.50731 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831801 0.377859 0.553142 -0.028100 -0.033093 0.552434 2 H 0.377859 0.616888 -0.053253 -0.007263 0.005618 -0.053272 3 C 0.553142 -0.053253 5.092149 0.359556 0.375411 -0.047612 4 H -0.028100 -0.007263 0.359556 0.577360 -0.041744 0.005479 5 H -0.033093 0.005618 0.375411 -0.041744 0.575611 -0.008061 6 C 0.552434 -0.053272 -0.047612 0.005479 -0.008061 5.092165 7 H -0.028092 -0.007255 0.005477 -0.000204 -0.000121 0.359560 8 H -0.033084 0.005616 -0.008055 -0.000121 0.004815 0.375389 9 C -0.055243 -0.000547 -0.040039 0.002167 -0.007664 -0.040118 10 H -0.000547 0.000027 -0.001126 -0.000048 0.001524 -0.001125 11 C -0.040118 -0.001126 -0.021655 0.000564 -0.000151 0.149320 12 H 0.002177 -0.000049 0.000565 -0.000002 -0.000044 -0.009457 13 H -0.007671 0.001529 -0.000151 -0.000044 0.000066 -0.023484 14 C -0.040040 -0.001126 0.148351 -0.009351 -0.023386 -0.021655 15 H 0.002167 -0.000048 -0.009350 -0.000788 -0.002085 0.000564 16 H -0.007664 0.001524 -0.023386 -0.002085 0.002408 -0.000151 7 8 9 10 11 12 1 C -0.028092 -0.033084 -0.055243 -0.000547 -0.040118 0.002177 2 H -0.007255 0.005616 -0.000547 0.000027 -0.001126 -0.000049 3 C 0.005477 -0.008055 -0.040039 -0.001126 -0.021655 0.000565 4 H -0.000204 -0.000121 0.002167 -0.000048 0.000564 -0.000002 5 H -0.000121 0.004815 -0.007664 0.001524 -0.000151 -0.000044 6 C 0.359560 0.375389 -0.040118 -0.001125 0.149320 -0.009457 7 H 0.577400 -0.041711 0.002177 -0.000049 -0.009459 -0.000791 8 H -0.041711 0.575693 -0.007671 0.001529 -0.023482 -0.002093 9 C 0.002177 -0.007671 4.831801 0.377859 0.552433 -0.028093 10 H -0.000049 0.001529 0.377859 0.616889 -0.053272 -0.007255 11 C -0.009459 -0.023482 0.552433 -0.053272 5.092164 0.359560 12 H -0.000791 -0.002093 -0.028093 -0.007255 0.359560 0.577400 13 H -0.002093 0.002421 -0.033084 0.005616 0.375389 -0.041711 14 C 0.000565 -0.000151 0.553142 -0.053254 -0.047612 0.005477 15 H -0.000002 -0.000044 -0.028101 -0.007264 0.005479 -0.000204 16 H -0.000044 0.000066 -0.033093 0.005618 -0.008061 -0.000121 13 14 15 16 1 C -0.007671 -0.040040 0.002167 -0.007664 2 H 0.001529 -0.001126 -0.000048 0.001524 3 C -0.000151 0.148351 -0.009350 -0.023386 4 H -0.000044 -0.009351 -0.000788 -0.002085 5 H 0.000066 -0.023386 -0.002085 0.002408 6 C -0.023484 -0.021655 0.000564 -0.000151 7 H -0.002093 0.000565 -0.000002 -0.000044 8 H 0.002421 -0.000151 -0.000044 0.000066 9 C -0.033084 0.553142 -0.028101 -0.033093 10 H 0.005616 -0.053254 -0.007264 0.005618 11 C 0.375389 -0.047612 0.005479 -0.008061 12 H -0.041711 0.005477 -0.000204 -0.000121 13 H 0.575694 -0.008055 -0.000121 0.004814 14 C -0.008055 5.092152 0.359555 0.375412 15 H -0.000121 0.359555 0.577362 -0.041744 16 H 0.004814 0.375412 -0.041744 0.575611 Mulliken charges: 1 1 C -0.045927 2 H 0.114877 3 C -0.330024 4 H 0.144625 5 H 0.150897 6 C -0.329974 7 H 0.144642 8 H 0.150885 9 C -0.045928 10 H 0.114878 11 C -0.329974 12 H 0.144641 13 H 0.150886 14 C -0.330025 15 H 0.144624 16 H 0.150898 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068950 3 C -0.034501 6 C -0.034447 9 C 0.068949 11 C -0.034448 14 C -0.034503 Electronic spatial extent (au): = 571.0156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0005 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3989 YY= -35.5134 ZZ= -36.3857 XY= 0.0003 XZ= 1.6701 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2996 YY= 2.5860 ZZ= 1.7136 XY= 0.0003 XZ= 1.6701 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -0.0040 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0019 XXZ= 0.0002 XZZ= -0.0001 YZZ= -0.0013 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.9952 YYYY= -319.7559 ZZZZ= -91.3081 XXXY= 0.0022 XXXZ= 10.2008 YYYX= 0.0007 YYYZ= -0.0005 ZZZX= 1.4189 ZZZY= -0.0001 XXYY= -111.3914 XXZZ= -73.1115 YYZZ= -70.6322 XXYZ= -0.0001 YYXZ= 3.3093 ZZXY= 0.0000 N-N= 2.306338199948D+02 E-N=-1.003402432294D+03 KE= 2.321953918516D+02 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RB3LYP|6-31G(d)|C6H10|DSB113|10-Ma r-2016|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,1.4295250418,-0.0010488962,-0.271530234 8|H,1.8129908127,-0.0015055701,-1.2924142945|C,0.9535991145,1.21785652 35,0.2467332323|H,1.3120668138,2.144441037,-0.2014180337|H,0.825712490 2,1.2989842281,1.3247489967|C,0.9507950659,-1.2191419582,0.2468372842| H,1.3081030296,-2.1463666392,-0.2009411369|H,0.8233823675,-1.299811291 2,1.3249639719|C,-1.4294148607,0.0010547692,0.2715199497|H,-1.81291837 91,0.0012662251,1.2923908748|C,-0.9524491644,-1.2177959646,-0.24669927 6|H,-1.3111301245,-2.144441243,0.2011824931|H,-0.8251273807,-1.2987835 305,-1.3248133268|C,-0.9517094195,1.2192216724,-0.2468459699|H,-1.3088 4454,2.1463555311,0.2012336711|H,-0.823698877,1.3000814065,-1.32486698 13||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5569311|RMSD=8.865e-009 |RMSF=4.759e-005|Dipole=-0.0000025,-0.0002146,0.0000033|Quadrupole=-3. 2158736,1.9226048,1.2932687,0.0036855,-1.2063847,0.0008604|PG=C01 [X(C 6H10)]||@ THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 0 hours 2 minutes 37.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 10 21:35:53 2016.