Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9600. 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 17-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Ci Opt\D FT Ci Opt 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 0.56695 0.23853 -0.53852 H 0.50894 1.2991 -0.66787 H 1.54263 -0.02509 -0.18717 C -0.48778 -0.21169 0.48932 H -0.42977 -1.27226 0.61868 H -1.46346 0.05192 0.13798 C 0.3009 -0.45825 -1.88585 H 0.75668 -1.40257 -2.09899 C -0.22174 0.48509 1.83666 H -0.67751 1.42941 2.0498 C 0.58964 -0.09776 2.75237 H 0.77449 0.38637 3.6885 H 1.04542 -1.04208 2.53923 C -0.51047 0.1246 -2.80156 H -0.69532 -0.35953 -3.7377 H -0.96625 1.06892 -2.58842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,14) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,14) 120.0 estimate D2E/DX2 ! ! A16 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,9) 60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 150.0 estimate D2E/DX2 ! ! D11 D(2,1,7,14) -30.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 30.0 estimate D2E/DX2 ! ! D13 D(3,1,7,14) -150.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -90.0 estimate D2E/DX2 ! ! D15 D(4,1,7,14) 90.0 estimate D2E/DX2 ! ! D16 D(1,4,9,10) 90.0 estimate D2E/DX2 ! ! D17 D(1,4,9,11) -90.0 estimate D2E/DX2 ! ! D18 D(5,4,9,10) -150.0 estimate D2E/DX2 ! ! D19 D(5,4,9,11) 30.0 estimate D2E/DX2 ! ! D20 D(6,4,9,10) -30.0 estimate D2E/DX2 ! ! D21 D(6,4,9,11) 150.0 estimate D2E/DX2 ! ! D22 D(1,7,14,15) 180.0 estimate D2E/DX2 ! ! D23 D(1,7,14,16) 0.0 estimate D2E/DX2 ! ! D24 D(8,7,14,15) 0.0 estimate D2E/DX2 ! ! D25 D(8,7,14,16) -180.0 estimate D2E/DX2 ! ! D26 D(4,9,11,12) -180.0 estimate D2E/DX2 ! ! D27 D(4,9,11,13) 0.0001 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 0.0 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566946 0.238531 -0.538516 2 1 0 0.508936 1.299097 -0.667873 3 1 0 1.542632 -0.025088 -0.187172 4 6 0 -0.487779 -0.211694 0.489323 5 1 0 -0.429769 -1.272261 0.618679 6 1 0 -1.463464 0.051925 0.137979 7 6 0 0.300904 -0.458253 -1.885852 8 1 0 0.756680 -1.402573 -2.098990 9 6 0 -0.221736 0.485090 1.836658 10 1 0 -0.677512 1.429410 2.049796 11 6 0 0.589640 -0.097762 2.752365 12 1 0 0.774487 0.386367 3.688502 13 1 0 1.045417 -1.042081 2.539227 14 6 0 -0.510473 0.124598 -2.801559 15 1 0 -0.695321 -0.359531 -3.737695 16 1 0 -0.966249 1.068918 -2.588421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 3.024610 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 2.732978 8 H 2.272510 3.067328 2.483995 3.109057 2.968226 9 C 2.514809 2.732978 2.732978 1.540000 2.148263 10 H 3.109057 2.968226 3.471114 2.272510 3.067328 11 C 3.308098 3.695370 3.091012 2.509019 2.640315 12 H 4.234691 4.458878 3.972429 3.490808 3.691218 13 H 3.367700 4.006796 2.952075 2.691159 2.432624 14 C 2.509019 2.640315 3.327561 3.308098 3.695370 15 H 3.490808 3.691218 4.210284 4.234691 4.458877 16 H 2.691159 2.432624 3.641061 3.367701 4.006797 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 3.471114 1.070000 0.000000 9 C 2.148263 3.875582 4.473243 0.000000 10 H 2.483995 4.473243 5.223932 1.070000 0.000000 11 C 3.327561 4.661157 5.026538 1.355200 2.105120 12 H 4.210284 5.657834 6.057697 2.105120 2.425200 13 H 3.641061 4.525094 4.661157 2.105120 3.052261 14 C 3.091012 1.355200 2.105120 4.661157 5.026538 15 H 3.972428 2.105120 2.425200 5.657834 6.057696 16 H 2.952076 2.105120 3.052261 4.525095 4.661157 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 5.666196 6.621219 5.683831 0.000000 15 H 6.621218 7.606911 6.549488 1.070000 0.000000 16 H 5.683831 6.549488 5.898804 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.455164 0.316238 0.534527 2 1 0 -0.548759 -0.352706 1.364378 3 1 0 -0.027299 1.238989 0.866733 4 6 0 0.455164 -0.316238 -0.534527 5 1 0 0.548759 0.352706 -1.364378 6 1 0 0.027299 -1.238989 -0.866733 7 6 0 -1.846592 0.583422 -0.068914 8 1 0 -2.053432 1.520366 -0.542467 9 6 0 1.846592 -0.583422 0.068914 10 1 0 2.053432 -1.520366 0.542467 11 6 0 2.809078 0.368136 0.000167 12 1 0 3.775850 0.182495 0.419441 13 1 0 2.602238 1.305081 -0.473385 14 6 0 -2.809078 -0.368136 -0.000167 15 1 0 -3.775849 -0.182495 -0.419441 16 1 0 -2.602238 -1.305080 0.473386 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9781214 1.4814250 1.4308005 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 213.8816346203 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= 3.94D-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) = -234.600523662 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0097 ********************************************************************** 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 -- -10.18588 -10.18588 -10.18009 -10.17989 -10.17256 Alpha occ. eigenvalues -- -10.17256 -0.80618 -0.76120 -0.70415 -0.62936 Alpha occ. eigenvalues -- -0.55452 -0.55372 -0.48364 -0.45204 -0.43976 Alpha occ. eigenvalues -- -0.40220 -0.38510 -0.38111 -0.36519 -0.34295 Alpha occ. eigenvalues -- -0.32256 -0.25502 -0.23892 Alpha virt. eigenvalues -- 0.01202 0.02584 0.10599 0.12509 0.13733 Alpha virt. eigenvalues -- 0.14733 0.16586 0.16638 0.19269 0.19717 Alpha virt. eigenvalues -- 0.19947 0.20950 0.24444 0.28973 0.30496 Alpha virt. eigenvalues -- 0.34155 0.36308 0.49246 0.50061 0.53641 Alpha virt. eigenvalues -- 0.54439 0.54759 0.57004 0.59252 0.61636 Alpha virt. eigenvalues -- 0.65578 0.65592 0.67322 0.68355 0.69958 Alpha virt. eigenvalues -- 0.72855 0.76706 0.81394 0.85523 0.86927 Alpha virt. eigenvalues -- 0.87435 0.89398 0.90984 0.91790 0.93950 Alpha virt. eigenvalues -- 0.94963 0.97163 0.98962 0.99248 1.10715 Alpha virt. eigenvalues -- 1.18021 1.23190 1.27359 1.29310 1.38724 Alpha virt. eigenvalues -- 1.39731 1.47535 1.49083 1.57095 1.59563 Alpha virt. eigenvalues -- 1.67916 1.73169 1.75446 1.82296 1.88475 Alpha virt. eigenvalues -- 1.93621 1.97398 2.01763 2.01957 2.06310 Alpha virt. eigenvalues -- 2.09836 2.14568 2.19076 2.24528 2.24546 Alpha virt. eigenvalues -- 2.33609 2.39146 2.40415 2.45225 2.48654 Alpha virt. eigenvalues -- 2.59567 2.67911 2.72608 2.77375 2.81421 Alpha virt. eigenvalues -- 2.85759 4.10930 4.14677 4.19086 4.35280 Alpha virt. eigenvalues -- 4.40088 4.51298 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.038170 0.375102 0.368239 0.367210 -0.038738 -0.040057 2 H 0.375102 0.582278 -0.035500 -0.038738 0.006114 -0.005101 3 H 0.368239 -0.035500 0.585216 -0.040057 -0.005101 0.006300 4 C 0.367210 -0.038738 -0.040057 5.038170 0.375102 0.368239 5 H -0.038738 0.006114 -0.005101 0.375102 0.582278 -0.035500 6 H -0.040057 -0.005101 0.006300 0.368239 -0.035500 0.585216 7 C 0.369618 -0.034026 -0.029316 -0.048159 -0.001454 -0.001810 8 H -0.047428 0.004510 -0.003736 0.000603 0.001950 -0.000073 9 C -0.048159 -0.001454 -0.001810 0.369618 -0.034026 -0.029316 10 H 0.000603 0.001950 -0.000073 -0.047428 0.004510 -0.003736 11 C -0.006824 -0.000007 0.004431 -0.036260 -0.008868 0.003966 12 H -0.000037 0.000000 -0.000144 0.004884 0.000081 -0.000221 13 H 0.000406 0.000073 0.000856 -0.012096 0.005649 0.000198 14 C -0.036260 -0.008868 0.003966 -0.006824 -0.000007 0.004431 15 H 0.004884 0.000081 -0.000221 -0.000037 0.000000 -0.000144 16 H -0.012096 0.005649 0.000198 0.000406 0.000073 0.000856 7 8 9 10 11 12 1 C 0.369618 -0.047428 -0.048159 0.000603 -0.006824 -0.000037 2 H -0.034026 0.004510 -0.001454 0.001950 -0.000007 0.000000 3 H -0.029316 -0.003736 -0.001810 -0.000073 0.004431 -0.000144 4 C -0.048159 0.000603 0.369618 -0.047428 -0.036260 0.004884 5 H -0.001454 0.001950 -0.034026 0.004510 -0.008868 0.000081 6 H -0.001810 -0.000073 -0.029316 -0.003736 0.003966 -0.000221 7 C 4.838118 0.369053 0.005791 -0.000116 0.000164 0.000003 8 H 0.369053 0.593639 -0.000116 0.000002 -0.000003 0.000000 9 C 0.005791 -0.000116 4.838118 0.369053 0.673306 -0.028387 10 H -0.000116 0.000002 0.369053 0.593639 -0.047058 -0.007511 11 C 0.000164 -0.000003 0.673306 -0.047058 5.004976 0.368768 12 H 0.000003 0.000000 -0.028387 -0.007511 0.368768 0.566504 13 H -0.000082 0.000004 -0.039170 0.006070 0.373317 -0.041904 14 C 0.673306 -0.047058 0.000164 -0.000003 -0.000004 0.000000 15 H -0.028387 -0.007511 0.000003 0.000000 0.000000 0.000000 16 H -0.039170 0.006070 -0.000082 0.000004 0.000000 0.000000 13 14 15 16 1 C 0.000406 -0.036260 0.004884 -0.012096 2 H 0.000073 -0.008868 0.000081 0.005649 3 H 0.000856 0.003966 -0.000221 0.000198 4 C -0.012096 -0.006824 -0.000037 0.000406 5 H 0.005649 -0.000007 0.000000 0.000073 6 H 0.000198 0.004431 -0.000144 0.000856 7 C -0.000082 0.673306 -0.028387 -0.039170 8 H 0.000004 -0.047058 -0.007511 0.006070 9 C -0.039170 0.000164 0.000003 -0.000082 10 H 0.006070 -0.000003 0.000000 0.000004 11 C 0.373317 -0.000004 0.000000 0.000000 12 H -0.041904 0.000000 0.000000 0.000000 13 H 0.571353 0.000000 0.000000 0.000000 14 C 0.000000 5.004976 0.368768 0.373317 15 H 0.000000 0.368768 0.566504 -0.041904 16 H 0.000000 0.373317 -0.041904 0.571353 Mulliken charges: 1 1 C -0.294633 2 H 0.147937 3 H 0.146752 4 C -0.294633 5 H 0.147937 6 H 0.146752 7 C -0.073535 8 H 0.130093 9 C -0.073535 10 H 0.130093 11 C -0.329903 12 H 0.137964 13 H 0.135326 14 C -0.329903 15 H 0.137964 16 H 0.135326 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000056 4 C 0.000056 7 C 0.056558 9 C 0.056558 11 C -0.056613 14 C -0.056613 Electronic spatial extent (au): = 862.1351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7183 YY= -35.9114 ZZ= -39.7173 XY= 0.0982 XZ= 1.3761 YZ= -1.9542 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6026 YY= 2.2043 ZZ= -1.6016 XY= 0.0982 XZ= 1.3761 YZ= -1.9542 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.6099 YYYY= -117.4517 ZZZZ= -89.2914 XXXY= 2.6508 XXXZ= 30.8344 YYYX= -1.7708 YYYZ= -3.7798 ZZZX= -0.2211 ZZZY= -2.5535 XXYY= -178.5206 XXZZ= -189.5370 YYZZ= -34.3357 XXYZ= -11.2107 YYXZ= 0.6364 ZZXY= -0.0842 N-N= 2.138816346203D+02 E-N=-9.699037987627D+02 KE= 2.323573390719D+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 -0.019324782 -0.030334134 -0.023181949 2 1 0.001349602 0.017230390 -0.002153476 3 1 0.016114961 -0.001187454 0.007753976 4 6 0.019324809 0.030334141 0.023181936 5 1 -0.001349604 -0.017230386 0.002153478 6 1 -0.016114967 0.001187456 -0.007753976 7 6 -0.017876566 0.040599668 -0.004499787 8 1 0.005854973 -0.012119382 0.000312534 9 6 0.017876568 -0.040599684 0.004499792 10 1 -0.005855006 0.012119373 -0.000312517 11 6 -0.025173974 0.023351188 -0.021651221 12 1 0.005925310 0.002151718 0.011396567 13 1 0.006213165 -0.011233520 0.001648230 14 6 0.025174013 -0.023351154 0.021651199 15 1 -0.005925304 -0.002151714 -0.011396570 16 1 -0.006213198 0.011233495 -0.001648214 ------------------------------------------------------------------- Cartesian Forces: Max 0.040599684 RMS 0.016595566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019757703 RMS 0.007840726 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.34745903D-02 EMin= 2.36824054D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05705561 RMS(Int)= 0.00127212 Iteration 2 RMS(Cart)= 0.00191935 RMS(Int)= 0.00017512 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00017512 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01727 0.00000 0.04476 0.04476 2.06676 R2 2.02201 0.01753 0.00000 0.04545 0.04545 2.06746 R3 2.91018 0.00818 0.00000 0.02740 0.02740 2.93757 R4 2.91018 -0.01047 0.00000 -0.03506 -0.03506 2.87512 R5 2.02201 0.01727 0.00000 0.04476 0.04476 2.06676 R6 2.02201 0.01753 0.00000 0.04545 0.04545 2.06746 R7 2.91018 -0.01047 0.00000 -0.03506 -0.03506 2.87512 R8 2.02201 0.01313 0.00000 0.03403 0.03403 2.05604 R9 2.56096 -0.01976 0.00000 -0.03574 -0.03574 2.52521 R10 2.02201 0.01313 0.00000 0.03403 0.03403 2.05604 R11 2.56096 -0.01976 0.00000 -0.03574 -0.03574 2.52521 R12 2.02201 0.01197 0.00000 0.03102 0.03102 2.05303 R13 2.02201 0.01223 0.00000 0.03171 0.03171 2.05371 R14 2.02201 0.01197 0.00000 0.03102 0.03102 2.05303 R15 2.02201 0.01223 0.00000 0.03171 0.03171 2.05371 A1 1.91063 -0.00036 0.00000 -0.02657 -0.02670 1.88393 A2 1.91063 -0.00041 0.00000 0.00572 0.00547 1.91610 A3 1.91063 -0.00335 0.00000 -0.01069 -0.01108 1.89955 A4 1.91063 -0.00410 0.00000 -0.02239 -0.02274 1.88790 A5 1.91063 -0.00042 0.00000 0.00923 0.00938 1.92001 A6 1.91063 0.00865 0.00000 0.04470 0.04444 1.95508 A7 1.91063 -0.00041 0.00000 0.00572 0.00547 1.91610 A8 1.91063 -0.00410 0.00000 -0.02239 -0.02274 1.88790 A9 1.91063 0.00865 0.00000 0.04470 0.04444 1.95508 A10 1.91063 -0.00036 0.00000 -0.02657 -0.02670 1.88393 A11 1.91063 -0.00335 0.00000 -0.01069 -0.01108 1.89955 A12 1.91063 -0.00042 0.00000 0.00923 0.00938 1.92001 A13 2.09440 -0.00953 0.00000 -0.04490 -0.04502 2.04937 A14 2.09440 0.01353 0.00000 0.05797 0.05785 2.15224 A15 2.09440 -0.00401 0.00000 -0.01307 -0.01319 2.08120 A16 2.09440 -0.00953 0.00000 -0.04490 -0.04502 2.04937 A17 2.09440 0.01353 0.00000 0.05797 0.05785 2.15224 A18 2.09440 -0.00401 0.00000 -0.01307 -0.01319 2.08120 A19 2.09440 0.00399 0.00000 0.02300 0.02300 2.11740 A20 2.09440 0.00215 0.00000 0.01238 0.01238 2.10678 A21 2.09440 -0.00614 0.00000 -0.03539 -0.03539 2.05901 A22 2.09440 0.00399 0.00000 0.02300 0.02300 2.11740 A23 2.09440 0.00215 0.00000 0.01238 0.01238 2.10678 A24 2.09440 -0.00614 0.00000 -0.03539 -0.03539 2.05901 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.04720 0.00320 0.00000 0.04275 0.04268 1.08988 D3 -1.04720 0.00094 0.00000 0.01779 0.01808 -1.02912 D4 -1.04720 -0.00320 0.00000 -0.04275 -0.04268 -1.08988 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.04720 -0.00227 0.00000 -0.02497 -0.02460 1.02260 D7 1.04720 -0.00094 0.00000 -0.01779 -0.01808 1.02912 D8 -1.04720 0.00227 0.00000 0.02497 0.02460 -1.02260 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.61799 -0.00075 0.00000 0.03898 0.03889 2.65688 D11 -0.52360 -0.00151 0.00000 0.00913 0.00925 -0.51435 D12 0.52360 0.00201 0.00000 0.07242 0.07252 0.59612 D13 -2.61799 0.00125 0.00000 0.04257 0.04287 -2.57512 D14 -1.57080 0.00199 0.00000 0.06682 0.06650 -1.50429 D15 1.57080 0.00123 0.00000 0.03697 0.03686 1.60766 D16 1.57080 -0.00199 0.00000 -0.06682 -0.06650 1.50429 D17 -1.57080 -0.00123 0.00000 -0.03697 -0.03686 -1.60766 D18 -2.61799 0.00075 0.00000 -0.03898 -0.03889 -2.65688 D19 0.52360 0.00151 0.00000 -0.00913 -0.00925 0.51435 D20 -0.52360 -0.00201 0.00000 -0.07242 -0.07252 -0.59612 D21 2.61799 -0.00125 0.00000 -0.04257 -0.04287 2.57512 D22 3.14159 0.00138 0.00000 0.03959 0.03974 -3.10185 D23 0.00000 0.00130 0.00000 0.03761 0.03776 0.03776 D24 0.00000 0.00061 0.00000 0.00974 0.00959 0.00959 D25 -3.14159 0.00053 0.00000 0.00776 0.00761 -3.13399 D26 -3.14159 -0.00138 0.00000 -0.03959 -0.03974 3.10185 D27 0.00000 -0.00130 0.00000 -0.03761 -0.03776 -0.03776 D28 0.00000 -0.00061 0.00000 -0.00974 -0.00959 -0.00959 D29 -3.14159 -0.00053 0.00000 -0.00776 -0.00761 3.13399 Item Value Threshold Converged? Maximum Force 0.019758 0.000450 NO RMS Force 0.007841 0.000300 NO Maximum Displacement 0.216628 0.001800 NO RMS Displacement 0.056286 0.001200 NO Predicted change in Energy=-7.296208D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.545423 0.243348 -0.568081 2 1 0 0.490775 1.328943 -0.689087 3 1 0 1.553266 -0.007076 -0.223861 4 6 0 -0.466255 -0.216512 0.518887 5 1 0 -0.411608 -1.302106 0.639893 6 1 0 -1.474099 0.033912 0.174668 7 6 0 0.276081 -0.415006 -1.913007 8 1 0 0.724058 -1.390188 -2.092165 9 6 0 -0.196914 0.441843 1.863814 10 1 0 -0.644891 1.417024 2.042972 11 6 0 0.580169 -0.102415 2.804869 12 1 0 0.779908 0.413227 3.740027 13 1 0 1.033918 -1.078323 2.653861 14 6 0 -0.501002 0.129251 -2.854062 15 1 0 -0.700741 -0.386390 -3.789220 16 1 0 -0.954751 1.105159 -2.703055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093684 0.000000 3 H 1.094050 1.769256 0.000000 4 C 1.554497 2.182553 2.161945 0.000000 5 H 2.182553 3.082678 2.506772 1.093684 0.000000 6 H 2.161945 2.506772 3.053758 1.094050 1.769256 7 C 1.521448 2.141362 2.156576 2.550406 2.788757 8 H 2.241246 3.068668 2.468025 3.100315 2.960007 9 C 2.550407 2.788757 2.760986 1.521448 2.141362 10 H 3.100316 2.960007 3.463883 2.241246 3.068668 11 C 3.390803 3.776837 3.182642 2.516691 2.666458 12 H 4.317827 4.532017 4.060436 3.510731 3.738035 13 H 3.516582 4.155146 3.114255 2.747973 2.489115 14 C 2.516691 2.666458 3.340144 3.390803 3.776837 15 H 3.510731 3.738035 4.235116 4.317827 4.532017 16 H 2.747973 2.489115 3.697785 3.516582 4.155146 6 7 8 9 10 6 H 0.000000 7 C 2.760986 0.000000 8 H 3.463883 1.088008 0.000000 9 C 2.156576 3.901575 4.455816 0.000000 10 H 2.468025 4.455816 5.182067 1.088008 0.000000 11 C 3.340144 4.737989 5.065571 1.336286 2.095222 12 H 4.235116 5.735556 6.104907 2.115461 2.432624 13 H 3.697785 4.676601 4.766345 2.109509 3.068932 14 C 3.182642 1.336286 2.095222 4.737989 5.065571 15 H 4.060436 2.115461 2.432624 5.735556 6.104907 16 H 3.114255 2.109509 3.068932 4.676601 4.766345 11 12 13 14 15 11 C 0.000000 12 H 1.086417 0.000000 13 H 1.086779 1.862524 0.000000 14 C 5.765943 6.723346 5.843923 0.000000 15 H 6.723346 7.715003 6.708287 1.086417 0.000000 16 H 5.843923 6.708287 6.117104 1.086779 1.862524 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488374 0.287771 0.531784 2 1 0 -0.582942 -0.413651 1.365576 3 1 0 -0.061015 1.217083 0.919971 4 6 0 0.488374 -0.287771 -0.531784 5 1 0 0.582942 0.413651 -1.365576 6 1 0 0.061015 -1.217083 -0.919971 7 6 0 -1.870420 0.552181 -0.046870 8 1 0 -2.035668 1.512553 -0.530750 9 6 0 1.870420 -0.552181 0.046870 10 1 0 2.035668 -1.512553 0.530750 11 6 0 2.862510 0.342502 0.015912 12 1 0 3.826258 0.133029 0.471557 13 1 0 2.725790 1.306331 -0.467233 14 6 0 -2.862510 -0.342502 -0.015912 15 1 0 -3.826258 -0.133029 -0.471557 16 1 0 -2.725790 -1.306331 0.467233 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5559711 1.4300022 1.3896851 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 212.5698986795 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= 3.88D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Ci Opt\DFT Ci Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 -0.014459 0.002143 0.001335 Ang= -1.68 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) = -234.608559076 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0104 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 -0.003924798 -0.008473672 -0.006867590 2 1 0.000170171 0.002148526 0.001821446 3 1 0.001950881 0.001607030 0.000466890 4 6 0.003924804 0.008473678 0.006867591 5 1 -0.000170170 -0.002148528 -0.001821447 6 1 -0.001950883 -0.001607030 -0.000466890 7 6 -0.002142388 0.007494022 0.003503757 8 1 0.000008790 -0.001990271 0.001257308 9 6 0.002142386 -0.007494026 -0.003503758 10 1 -0.000008793 0.001990270 -0.001257306 11 6 -0.004269362 0.004182435 -0.002531779 12 1 0.001028094 -0.001657479 0.000826059 13 1 0.001318050 -0.000912729 0.002007222 14 6 0.004269363 -0.004182433 0.002531779 15 1 -0.001028088 0.001657481 -0.000826062 16 1 -0.001318056 0.000912726 -0.002007220 ------------------------------------------------------------------- Cartesian Forces: Max 0.008473678 RMS 0.003420069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005588342 RMS 0.001678431 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.04D-03 DEPred=-7.30D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-01 DXNew= 5.0454D-01 8.6315D-01 Trust test= 1.10D+00 RLast= 2.88D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00237 0.01236 0.01249 Eigenvalues --- 0.02679 0.02681 0.02681 0.02719 0.04030 Eigenvalues --- 0.04032 0.05237 0.05342 0.09062 0.09079 Eigenvalues --- 0.12688 0.12867 0.14852 0.15996 0.15997 Eigenvalues --- 0.16000 0.16000 0.16021 0.20344 0.21978 Eigenvalues --- 0.22001 0.22264 0.27309 0.28519 0.28803 Eigenvalues --- 0.37026 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38634 Eigenvalues --- 0.53930 0.54235 RFO step: Lambda=-2.47160815D-03 EMin= 2.32883120D-03 Quartic linear search produced a step of 0.25776. Iteration 1 RMS(Cart)= 0.10875934 RMS(Int)= 0.00427108 Iteration 2 RMS(Cart)= 0.00544815 RMS(Int)= 0.00007295 Iteration 3 RMS(Cart)= 0.00000862 RMS(Int)= 0.00007254 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06676 0.00192 0.01154 -0.00167 0.00987 2.07663 R2 2.06746 0.00158 0.01172 -0.00293 0.00878 2.07624 R3 2.93757 -0.00147 0.00706 -0.01126 -0.00420 2.93337 R4 2.87512 -0.00559 -0.00904 -0.01769 -0.02672 2.84840 R5 2.06676 0.00192 0.01154 -0.00167 0.00987 2.07663 R6 2.06746 0.00158 0.01172 -0.00293 0.00878 2.07624 R7 2.87512 -0.00559 -0.00904 -0.01769 -0.02672 2.84840 R8 2.05604 0.00158 0.00877 -0.00088 0.00790 2.06393 R9 2.52521 -0.00156 -0.00921 0.00278 -0.00643 2.51878 R10 2.05604 0.00158 0.00877 -0.00088 0.00790 2.06393 R11 2.52521 -0.00156 -0.00921 0.00278 -0.00643 2.51878 R12 2.05303 0.00011 0.00800 -0.00518 0.00282 2.05585 R13 2.05371 0.00109 0.00817 -0.00208 0.00610 2.05981 R14 2.05303 0.00011 0.00800 -0.00518 0.00282 2.05585 R15 2.05371 0.00109 0.00817 -0.00208 0.00610 2.05981 A1 1.88393 -0.00075 -0.00688 -0.01273 -0.01975 1.86419 A2 1.91610 -0.00096 0.00141 -0.01003 -0.00883 1.90727 A3 1.89955 0.00115 -0.00286 0.01900 0.01606 1.91561 A4 1.88790 0.00001 -0.00586 0.00214 -0.00389 1.88400 A5 1.92001 0.00007 0.00242 0.00262 0.00509 1.92509 A6 1.95508 0.00042 0.01146 -0.00173 0.00962 1.96470 A7 1.91610 -0.00096 0.00141 -0.01003 -0.00883 1.90727 A8 1.88790 0.00001 -0.00586 0.00214 -0.00389 1.88400 A9 1.95508 0.00042 0.01146 -0.00173 0.00962 1.96470 A10 1.88393 -0.00075 -0.00688 -0.01273 -0.01975 1.86419 A11 1.89955 0.00115 -0.00286 0.01900 0.01606 1.91561 A12 1.92001 0.00007 0.00242 0.00262 0.00509 1.92509 A13 2.04937 -0.00316 -0.01161 -0.01161 -0.02325 2.02612 A14 2.15224 0.00405 0.01491 0.01200 0.02688 2.17913 A15 2.08120 -0.00089 -0.00340 -0.00024 -0.00367 2.07753 A16 2.04937 -0.00316 -0.01161 -0.01161 -0.02325 2.02612 A17 2.15224 0.00405 0.01491 0.01200 0.02688 2.17913 A18 2.08120 -0.00089 -0.00340 -0.00024 -0.00367 2.07753 A19 2.11740 0.00129 0.00593 0.00556 0.01146 2.12886 A20 2.10678 0.00174 0.00319 0.01094 0.01410 2.12088 A21 2.05901 -0.00303 -0.00912 -0.01648 -0.02563 2.03338 A22 2.11740 0.00129 0.00593 0.00556 0.01146 2.12886 A23 2.10678 0.00174 0.00319 0.01094 0.01410 2.12088 A24 2.05901 -0.00303 -0.00912 -0.01648 -0.02563 2.03338 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.08988 0.00143 0.01100 0.01964 0.03052 1.12040 D3 -1.02912 0.00107 0.00466 0.01601 0.02068 -1.00844 D4 -1.08988 -0.00143 -0.01100 -0.01964 -0.03052 -1.12040 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.02260 -0.00036 -0.00634 -0.00362 -0.00984 1.01276 D7 1.02912 -0.00107 -0.00466 -0.01601 -0.02068 1.00844 D8 -1.02260 0.00036 0.00634 0.00362 0.00984 -1.01276 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.65688 0.00077 0.01002 0.17035 0.18029 2.83717 D11 -0.51435 0.00076 0.00238 0.17654 0.17889 -0.33546 D12 0.59612 0.00095 0.01869 0.17296 0.19170 0.78782 D13 -2.57512 0.00094 0.01105 0.17916 0.19031 -2.38481 D14 -1.50429 0.00062 0.01714 0.16961 0.18671 -1.31758 D15 1.60766 0.00060 0.00950 0.17581 0.18532 1.79297 D16 1.50429 -0.00062 -0.01714 -0.16961 -0.18671 1.31758 D17 -1.60766 -0.00060 -0.00950 -0.17581 -0.18532 -1.79297 D18 -2.65688 -0.00077 -0.01002 -0.17035 -0.18029 -2.83717 D19 0.51435 -0.00076 -0.00238 -0.17654 -0.17889 0.33546 D20 -0.59612 -0.00095 -0.01869 -0.17296 -0.19170 -0.78782 D21 2.57512 -0.00094 -0.01105 -0.17915 -0.19031 2.38481 D22 -3.10185 -0.00018 0.01024 -0.01755 -0.00727 -3.10912 D23 0.03776 0.00017 0.00973 -0.00211 0.00766 0.04542 D24 0.00959 -0.00023 0.00247 -0.01143 -0.00899 0.00059 D25 -3.13399 0.00012 0.00196 0.00401 0.00594 -3.12805 D26 3.10185 0.00018 -0.01024 0.01755 0.00727 3.10912 D27 -0.03776 -0.00017 -0.00973 0.00211 -0.00766 -0.04542 D28 -0.00959 0.00023 -0.00247 0.01143 0.00899 -0.00059 D29 3.13399 -0.00012 -0.00196 -0.00401 -0.00594 3.12805 Item Value Threshold Converged? Maximum Force 0.005588 0.000450 NO RMS Force 0.001678 0.000300 NO Maximum Displacement 0.284452 0.001800 NO RMS Displacement 0.108477 0.001200 NO Predicted change in Energy=-1.921406D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.494599 0.276114 -0.595859 2 1 0 0.360675 1.362221 -0.696017 3 1 0 1.539570 0.110811 -0.299470 4 6 0 -0.415432 -0.249277 0.546665 5 1 0 -0.281508 -1.335384 0.646823 6 1 0 -1.460402 -0.083974 0.250276 7 6 0 0.212733 -0.395832 -1.915334 8 1 0 0.589940 -1.414860 -2.025637 9 6 0 -0.133566 0.422669 1.866140 10 1 0 -0.510772 1.441697 1.976443 11 6 0 0.558547 -0.122707 2.866200 12 1 0 0.759614 0.416964 3.789171 13 1 0 0.942965 -1.140800 2.804387 14 6 0 -0.479379 0.149544 -2.915394 15 1 0 -0.680447 -0.390127 -3.838365 16 1 0 -0.863798 1.167636 -2.853581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098906 0.000000 3 H 1.098697 1.764389 0.000000 4 C 1.552274 2.177964 2.160472 0.000000 5 H 2.177964 3.081021 2.510632 1.098906 0.000000 6 H 2.160472 2.510632 3.056140 1.098697 1.764389 7 C 1.507307 2.144614 2.151325 2.545095 2.773388 8 H 2.216472 3.087496 2.491811 2.997681 2.812078 9 C 2.545095 2.773388 2.754361 1.507307 2.144614 10 H 2.997681 2.812078 3.339901 2.216472 3.087496 11 C 3.485542 3.864396 3.322409 2.518907 2.664941 12 H 4.395288 4.601041 4.173612 3.512613 3.745531 13 H 3.710843 4.342465 3.399470 2.781612 2.488429 14 C 2.518907 2.664941 3.304650 3.485542 3.864396 15 H 3.512613 3.745531 4.207516 4.395288 4.601041 16 H 2.781612 2.488429 3.662860 3.710843 4.342465 6 7 8 9 10 6 H 0.000000 7 C 2.754361 0.000000 8 H 3.339901 1.092185 0.000000 9 C 2.151325 3.884509 4.364161 0.000000 10 H 2.491811 4.364161 5.038663 1.092185 0.000000 11 C 3.304650 4.801796 5.059715 1.332882 2.093435 12 H 4.207516 5.788013 6.098881 2.120342 2.439250 13 H 3.662860 4.833630 4.850657 2.117466 3.077033 14 C 3.322409 1.332882 2.093435 4.801796 5.059715 15 H 4.173612 2.120342 2.439250 5.788013 6.098881 16 H 3.399470 2.117466 3.077033 4.833630 4.850656 11 12 13 14 15 11 C 0.000000 12 H 1.087910 0.000000 13 H 1.090005 1.852038 0.000000 14 C 5.880326 6.823328 6.033568 0.000000 15 H 6.823328 7.804131 6.879326 1.087910 0.000000 16 H 6.033568 6.879326 6.372274 1.090005 1.852038 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521225 0.088972 0.568152 2 1 0 -0.616792 -0.854265 1.123820 3 1 0 -0.129351 0.834855 1.273297 4 6 0 0.521225 -0.088972 -0.568152 5 1 0 0.616792 0.854265 -1.123820 6 1 0 0.129351 -0.834855 -1.273297 7 6 0 -1.871809 0.515675 0.052574 8 1 0 -1.961531 1.560814 -0.251571 9 6 0 1.871809 -0.515675 -0.052574 10 1 0 1.961531 -1.560814 0.251571 11 6 0 2.924597 0.290340 0.083629 12 1 0 3.870782 -0.061415 0.489279 13 1 0 2.883840 1.336882 -0.218362 14 6 0 -2.924597 -0.290340 -0.083629 15 1 0 -3.870782 0.061415 -0.489279 16 1 0 -2.883840 -1.336882 0.218362 --------------------------------------------------------------------- Rotational constants (GHZ): 14.6606122 1.3820762 1.3597903 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 212.1238771895 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= 3.68D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Ci Opt\DFT Ci Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991118 -0.132921 0.002576 0.003271 Ang= -15.28 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) = -234.610735367 A.U. after 11 cycles NFock= 11 Conv=0.71D-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 0.000001029 0.000978875 -0.000146247 2 1 -0.000235730 -0.000685516 0.000192072 3 1 -0.000154872 0.000446575 -0.000695947 4 6 -0.000001034 -0.000978875 0.000146253 5 1 0.000235729 0.000685515 -0.000192074 6 1 0.000154872 -0.000446576 0.000695945 7 6 0.000658459 -0.000425153 0.001711870 8 1 -0.001066903 0.000084256 0.000571315 9 6 -0.000658454 0.000425156 -0.001711874 10 1 0.001066904 -0.000084256 -0.000571315 11 6 -0.000112408 -0.001151403 0.001677902 12 1 -0.000202881 -0.000448481 -0.000567846 13 1 0.000047856 0.000946302 0.000111547 14 6 0.000112408 0.001151402 -0.001677900 15 1 0.000202878 0.000448479 0.000567847 16 1 -0.000047853 -0.000946301 -0.000111549 ------------------------------------------------------------------- Cartesian Forces: Max 0.001711874 RMS 0.000733003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001045108 RMS 0.000476864 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.18D-03 DEPred=-1.92D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.52D-01 DXNew= 8.4853D-01 1.9559D+00 Trust test= 1.13D+00 RLast= 6.52D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00170 0.00237 0.00237 0.01248 0.01261 Eigenvalues --- 0.02681 0.02682 0.02707 0.02714 0.03913 Eigenvalues --- 0.03932 0.05331 0.05365 0.09169 0.09329 Eigenvalues --- 0.12771 0.12969 0.15085 0.15995 0.16000 Eigenvalues --- 0.16000 0.16005 0.16020 0.20176 0.21946 Eigenvalues --- 0.22001 0.22261 0.27176 0.28519 0.28838 Eigenvalues --- 0.37102 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37296 0.39284 Eigenvalues --- 0.53930 0.54768 RFO step: Lambda=-7.63266965D-04 EMin= 1.70139880D-03 Quartic linear search produced a step of 0.61507. Iteration 1 RMS(Cart)= 0.10972002 RMS(Int)= 0.01106574 Iteration 2 RMS(Cart)= 0.01436307 RMS(Int)= 0.00008270 Iteration 3 RMS(Cart)= 0.00011442 RMS(Int)= 0.00003059 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07663 -0.00067 0.00607 -0.00515 0.00092 2.07755 R2 2.07624 -0.00040 0.00540 -0.00353 0.00187 2.07811 R3 2.93337 -0.00026 -0.00258 0.00205 -0.00053 2.93284 R4 2.84840 -0.00104 -0.01644 0.00549 -0.01095 2.83745 R5 2.07663 -0.00067 0.00607 -0.00515 0.00092 2.07755 R6 2.07624 -0.00040 0.00540 -0.00353 0.00187 2.07811 R7 2.84840 -0.00104 -0.01644 0.00549 -0.01095 2.83745 R8 2.06393 -0.00050 0.00486 -0.00410 0.00076 2.06469 R9 2.51878 0.00105 -0.00396 0.00421 0.00025 2.51903 R10 2.06393 -0.00050 0.00486 -0.00410 0.00076 2.06469 R11 2.51878 0.00105 -0.00396 0.00421 0.00025 2.51903 R12 2.05585 -0.00074 0.00174 -0.00278 -0.00105 2.05480 R13 2.05981 -0.00087 0.00375 -0.00484 -0.00109 2.05872 R14 2.05585 -0.00074 0.00174 -0.00278 -0.00105 2.05480 R15 2.05981 -0.00087 0.00375 -0.00484 -0.00109 2.05872 A1 1.86419 -0.00013 -0.01214 0.00753 -0.00467 1.85951 A2 1.90727 0.00026 -0.00543 0.00915 0.00362 1.91089 A3 1.91561 0.00023 0.00988 -0.00511 0.00477 1.92039 A4 1.88400 0.00034 -0.00240 0.00251 0.00006 1.88406 A5 1.92509 -0.00014 0.00313 -0.00707 -0.00393 1.92116 A6 1.96470 -0.00054 0.00592 -0.00604 -0.00016 1.96454 A7 1.90727 0.00026 -0.00543 0.00915 0.00362 1.91089 A8 1.88400 0.00034 -0.00240 0.00251 0.00006 1.88406 A9 1.96470 -0.00054 0.00592 -0.00604 -0.00016 1.96454 A10 1.86419 -0.00013 -0.01214 0.00753 -0.00467 1.85951 A11 1.91561 0.00023 0.00988 -0.00511 0.00477 1.92039 A12 1.92509 -0.00014 0.00313 -0.00707 -0.00393 1.92116 A13 2.02612 -0.00041 -0.01430 0.00569 -0.00861 2.01751 A14 2.17913 0.00056 0.01654 -0.00606 0.01047 2.18960 A15 2.07753 -0.00015 -0.00226 0.00034 -0.00192 2.07561 A16 2.02612 -0.00041 -0.01430 0.00569 -0.00861 2.01751 A17 2.17913 0.00056 0.01654 -0.00606 0.01047 2.18960 A18 2.07753 -0.00015 -0.00226 0.00034 -0.00192 2.07561 A19 2.12886 -0.00007 0.00705 -0.00490 0.00212 2.13097 A20 2.12088 0.00025 0.00867 -0.00374 0.00491 2.12579 A21 2.03338 -0.00018 -0.01576 0.00883 -0.00696 2.02642 A22 2.12886 -0.00007 0.00705 -0.00490 0.00212 2.13097 A23 2.12088 0.00025 0.00867 -0.00374 0.00491 2.12579 A24 2.03338 -0.00018 -0.01576 0.00883 -0.00696 2.02642 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.12040 -0.00017 0.01877 -0.01512 0.00359 1.12398 D3 -1.00844 0.00011 0.01272 -0.00409 0.00859 -0.99985 D4 -1.12040 0.00017 -0.01877 0.01512 -0.00359 -1.12398 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.01276 0.00028 -0.00605 0.01104 0.00500 1.01776 D7 1.00844 -0.00011 -0.01272 0.00409 -0.00859 0.99985 D8 -1.01276 -0.00028 0.00605 -0.01104 -0.00500 -1.01776 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.83717 0.00047 0.11089 0.10969 0.22053 3.05770 D11 -0.33546 0.00048 0.11003 0.10818 0.21817 -0.11729 D12 0.78782 0.00058 0.11791 0.10779 0.22571 1.01353 D13 -2.38481 0.00059 0.11705 0.10628 0.22335 -2.16146 D14 -1.31758 0.00060 0.11484 0.11363 0.22850 -1.08909 D15 1.79297 0.00061 0.11398 0.11213 0.22613 2.01911 D16 1.31758 -0.00060 -0.11484 -0.11363 -0.22850 1.08909 D17 -1.79297 -0.00061 -0.11398 -0.11213 -0.22613 -2.01911 D18 -2.83717 -0.00047 -0.11089 -0.10969 -0.22053 -3.05770 D19 0.33546 -0.00048 -0.11003 -0.10818 -0.21817 0.11729 D20 -0.78782 -0.00058 -0.11791 -0.10779 -0.22571 -1.01353 D21 2.38481 -0.00059 -0.11705 -0.10628 -0.22335 2.16146 D22 -3.10912 -0.00010 -0.00447 0.00188 -0.00259 -3.11171 D23 0.04542 -0.00029 0.00471 -0.01651 -0.01180 0.03363 D24 0.00059 -0.00009 -0.00553 0.00041 -0.00512 -0.00453 D25 -3.12805 -0.00028 0.00365 -0.01798 -0.01433 3.14081 D26 3.10912 0.00010 0.00447 -0.00188 0.00259 3.11171 D27 -0.04542 0.00029 -0.00471 0.01651 0.01180 -0.03363 D28 -0.00059 0.00009 0.00553 -0.00041 0.00512 0.00453 D29 3.12805 0.00028 -0.00365 0.01798 0.01433 -3.14081 Item Value Threshold Converged? Maximum Force 0.001045 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.318584 0.001800 NO RMS Displacement 0.122581 0.001200 NO Predicted change in Energy=-1.029940D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433613 0.316884 -0.620265 2 1 0 0.199350 1.387475 -0.707561 3 1 0 1.506102 0.249063 -0.386850 4 6 0 -0.354446 -0.290048 0.571071 5 1 0 -0.120183 -1.360639 0.658368 6 1 0 -1.426935 -0.222227 0.337657 7 6 0 0.143479 -0.380541 -1.917941 8 1 0 0.421352 -1.436415 -1.958741 9 6 0 -0.064312 0.407377 1.868747 10 1 0 -0.342185 1.463251 1.909547 11 6 0 0.524457 -0.145772 2.929081 12 1 0 0.733060 0.419292 3.834359 13 1 0 0.821724 -1.193810 2.938968 14 6 0 -0.445290 0.172608 -2.978275 15 1 0 -0.653893 -0.392455 -3.883553 16 1 0 -0.742556 1.220647 -2.988162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099393 0.000000 3 H 1.099689 1.762509 0.000000 4 C 1.551993 2.180750 2.160993 0.000000 5 H 2.180750 3.085448 2.515636 1.099393 0.000000 6 H 2.160993 2.515636 3.057733 1.099689 1.762509 7 C 1.501513 2.143366 2.144150 2.539940 2.769020 8 H 2.205839 3.096626 2.547226 2.883742 2.673623 9 C 2.539940 2.769020 2.752995 1.501513 2.143366 10 H 2.883742 2.673623 3.188081 2.205839 3.096626 11 C 3.580525 3.960014 3.480650 2.520615 2.654732 12 H 4.465851 4.674534 4.294785 3.512105 3.739398 13 H 3.885996 4.510827 3.689353 2.794119 2.473087 14 C 2.520615 2.654732 3.244882 3.580525 3.960014 15 H 3.512105 3.739398 4.159814 4.465851 4.674534 16 H 2.794119 2.473087 3.573131 3.885996 4.510827 6 7 8 9 10 6 H 0.000000 7 C 2.752995 0.000000 8 H 3.188081 1.092588 0.000000 9 C 2.144150 3.873370 4.276108 0.000000 10 H 2.547226 4.276108 4.894355 1.092588 0.000000 11 C 3.244882 4.867636 5.056401 1.333016 2.092719 12 H 4.159814 5.837490 6.091044 2.121220 2.439448 13 H 3.573131 4.971015 4.920032 2.119961 3.078046 14 C 3.480650 1.333016 2.092719 4.867636 5.056401 15 H 4.294785 2.121220 2.439448 5.837490 6.091044 16 H 3.689353 2.119961 3.078046 4.971015 4.920032 11 12 13 14 15 11 C 0.000000 12 H 1.087355 0.000000 13 H 1.089426 1.847074 0.000000 14 C 5.994883 6.918189 6.203724 0.000000 15 H 6.918189 7.883447 7.026124 1.087355 0.000000 16 H 6.203724 7.026124 6.588433 1.089426 1.847074 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553966 -0.182256 0.511932 2 1 0 -0.660467 -1.275264 0.563455 3 1 0 -0.218244 0.146831 1.506069 4 6 0 0.553966 0.182256 -0.511932 5 1 0 0.660467 1.275264 -0.563455 6 1 0 0.218244 -0.146831 -1.506069 7 6 0 -1.875558 0.448138 0.179455 8 1 0 -1.892301 1.540580 0.185706 9 6 0 1.875558 -0.448138 -0.179454 10 1 0 1.892301 -1.540580 -0.185706 11 6 0 2.986241 0.211797 0.148874 12 1 0 3.909023 -0.302434 0.406519 13 1 0 3.021844 1.300416 0.171002 14 6 0 -2.986241 -0.211797 -0.148874 15 1 0 -3.909023 0.302434 -0.406519 16 1 0 -3.021844 -1.300416 -0.171002 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9712948 1.3423924 1.3242781 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 211.6369946111 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= 3.48D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Ci Opt\DFT Ci Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.980759 -0.195179 0.002024 0.003437 Ang= -22.52 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) = -234.611633016 A.U. after 11 cycles NFock= 11 Conv=0.54D-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 0.000484236 0.001545790 0.002295781 2 1 -0.000109119 -0.000951903 -0.000181972 3 1 -0.000005979 -0.000066303 -0.000339698 4 6 -0.000484234 -0.001545791 -0.002295785 5 1 0.000109120 0.000951904 0.000181974 6 1 0.000005980 0.000066303 0.000339700 7 6 -0.000774584 -0.001781805 -0.000210748 8 1 -0.000126034 0.000404597 -0.000097266 9 6 0.000774578 0.001781803 0.000210752 10 1 0.000126037 -0.000404597 0.000097264 11 6 0.000555468 -0.001214643 0.001209642 12 1 -0.000668374 0.000170277 -0.000329957 13 1 -0.000098426 0.000498371 -0.000519246 14 6 -0.000555473 0.001214642 -0.001209641 15 1 0.000668376 -0.000170276 0.000329956 16 1 0.000098428 -0.000498370 0.000519245 ------------------------------------------------------------------- Cartesian Forces: Max 0.002295785 RMS 0.000849833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001130453 RMS 0.000397078 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -8.98D-04 DEPred=-1.03D-03 R= 8.72D-01 TightC=F SS= 1.41D+00 RLast= 7.76D-01 DXNew= 1.4270D+00 2.3291D+00 Trust test= 8.72D-01 RLast= 7.76D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00211 0.00237 0.00237 0.01252 0.01303 Eigenvalues --- 0.02681 0.02681 0.02685 0.02733 0.03918 Eigenvalues --- 0.03923 0.05323 0.05367 0.09180 0.09312 Eigenvalues --- 0.12779 0.12977 0.15369 0.15995 0.16000 Eigenvalues --- 0.16000 0.16013 0.16016 0.20319 0.21935 Eigenvalues --- 0.22001 0.22236 0.27493 0.28519 0.28898 Eigenvalues --- 0.37104 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37250 0.37273 0.38929 Eigenvalues --- 0.53930 0.54578 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.99456979D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10589 -0.10589 Iteration 1 RMS(Cart)= 0.02592418 RMS(Int)= 0.00024533 Iteration 2 RMS(Cart)= 0.00040219 RMS(Int)= 0.00003109 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00003109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07755 -0.00089 0.00010 -0.00224 -0.00214 2.07541 R2 2.07811 -0.00007 0.00020 0.00014 0.00034 2.07845 R3 2.93284 -0.00113 -0.00006 -0.00396 -0.00402 2.92882 R4 2.83745 0.00110 -0.00116 0.00472 0.00356 2.84101 R5 2.07755 -0.00089 0.00010 -0.00224 -0.00214 2.07541 R6 2.07811 -0.00007 0.00020 0.00014 0.00034 2.07845 R7 2.83745 0.00110 -0.00116 0.00472 0.00356 2.84101 R8 2.06469 -0.00042 0.00008 -0.00095 -0.00087 2.06383 R9 2.51903 0.00042 0.00003 0.00049 0.00051 2.51955 R10 2.06469 -0.00042 0.00008 -0.00095 -0.00087 2.06383 R11 2.51903 0.00042 0.00003 0.00049 0.00051 2.51955 R12 2.05480 -0.00031 -0.00011 -0.00052 -0.00063 2.05418 R13 2.05872 -0.00051 -0.00012 -0.00112 -0.00123 2.05748 R14 2.05480 -0.00031 -0.00011 -0.00052 -0.00063 2.05418 R15 2.05872 -0.00051 -0.00012 -0.00112 -0.00123 2.05748 A1 1.85951 0.00009 -0.00049 0.00225 0.00175 1.86126 A2 1.91089 0.00009 0.00038 0.00036 0.00074 1.91163 A3 1.92039 -0.00017 0.00051 -0.00379 -0.00328 1.91711 A4 1.88406 0.00024 0.00001 0.00297 0.00297 1.88703 A5 1.92116 -0.00016 -0.00042 -0.00115 -0.00157 1.91960 A6 1.96454 -0.00008 -0.00002 -0.00037 -0.00038 1.96416 A7 1.91089 0.00009 0.00038 0.00036 0.00074 1.91163 A8 1.88406 0.00024 0.00001 0.00297 0.00297 1.88703 A9 1.96454 -0.00008 -0.00002 -0.00037 -0.00038 1.96416 A10 1.85951 0.00009 -0.00049 0.00225 0.00175 1.86126 A11 1.92039 -0.00017 0.00051 -0.00379 -0.00328 1.91711 A12 1.92116 -0.00016 -0.00042 -0.00115 -0.00157 1.91960 A13 2.01751 0.00034 -0.00091 0.00229 0.00127 2.01878 A14 2.18960 -0.00043 0.00111 -0.00210 -0.00109 2.18851 A15 2.07561 0.00010 -0.00020 0.00058 0.00027 2.07588 A16 2.01751 0.00034 -0.00091 0.00229 0.00127 2.01878 A17 2.18960 -0.00043 0.00111 -0.00210 -0.00109 2.18851 A18 2.07561 0.00010 -0.00020 0.00058 0.00027 2.07588 A19 2.13097 -0.00043 0.00022 -0.00286 -0.00264 2.12833 A20 2.12579 -0.00026 0.00052 -0.00208 -0.00157 2.12422 A21 2.02642 0.00069 -0.00074 0.00492 0.00417 2.03059 A22 2.13097 -0.00043 0.00022 -0.00286 -0.00264 2.12833 A23 2.12579 -0.00026 0.00052 -0.00208 -0.00157 2.12422 A24 2.02642 0.00069 -0.00074 0.00492 0.00417 2.03059 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.12398 -0.00029 0.00038 -0.00448 -0.00410 1.11988 D3 -0.99985 -0.00021 0.00091 -0.00485 -0.00394 -1.00379 D4 -1.12398 0.00029 -0.00038 0.00448 0.00410 -1.11988 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.01776 0.00008 0.00053 -0.00036 0.00017 1.01793 D7 0.99985 0.00021 -0.00091 0.00485 0.00394 1.00379 D8 -1.01776 -0.00008 -0.00053 0.00036 -0.00017 -1.01793 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.05770 -0.00010 0.02335 0.00629 0.02964 3.08733 D11 -0.11729 0.00023 0.02310 0.03381 0.05692 -0.06038 D12 1.01353 -0.00001 0.02390 0.00649 0.03039 1.04392 D13 -2.16146 0.00031 0.02365 0.03402 0.05767 -2.10379 D14 -1.08909 -0.00016 0.02420 0.00376 0.02796 -1.06113 D15 2.01911 0.00017 0.02395 0.03129 0.05523 2.07434 D16 1.08909 0.00016 -0.02420 -0.00376 -0.02796 1.06113 D17 -2.01911 -0.00017 -0.02395 -0.03129 -0.05523 -2.07434 D18 -3.05770 0.00010 -0.02335 -0.00629 -0.02964 -3.08733 D19 0.11729 -0.00023 -0.02310 -0.03381 -0.05692 0.06038 D20 -1.01353 0.00001 -0.02390 -0.00649 -0.03039 -1.04392 D21 2.16146 -0.00031 -0.02365 -0.03402 -0.05767 2.10379 D22 -3.11171 -0.00055 -0.00027 -0.02863 -0.02890 -3.14061 D23 0.03363 -0.00037 -0.00125 -0.02073 -0.02198 0.01165 D24 -0.00453 -0.00021 -0.00054 -0.00024 -0.00079 -0.00531 D25 3.14081 -0.00003 -0.00152 0.00766 0.00614 -3.13624 D26 3.11171 0.00055 0.00027 0.02863 0.02890 3.14061 D27 -0.03363 0.00037 0.00125 0.02073 0.02198 -0.01165 D28 0.00453 0.00021 0.00054 0.00024 0.00079 0.00531 D29 -3.14081 0.00003 0.00152 -0.00766 -0.00614 3.13624 Item Value Threshold Converged? Maximum Force 0.001130 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.065583 0.001800 NO RMS Displacement 0.025869 0.001200 NO Predicted change in Energy=-7.551584D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.419141 0.321574 -0.625844 2 1 0 0.164645 1.386298 -0.713973 3 1 0 1.496840 0.271964 -0.411798 4 6 0 -0.339973 -0.294738 0.576650 5 1 0 -0.085478 -1.359462 0.664779 6 1 0 -1.417673 -0.245128 0.362604 7 6 0 0.119193 -0.383552 -1.919304 8 1 0 0.387191 -1.441705 -1.954442 9 6 0 -0.040025 0.410388 1.870110 10 1 0 -0.308024 1.468542 1.905248 11 6 0 0.520200 -0.149212 2.942793 12 1 0 0.713079 0.415364 3.851458 13 1 0 0.800691 -1.201113 2.958831 14 6 0 -0.441033 0.176049 -2.991987 15 1 0 -0.633912 -0.388528 -3.900651 16 1 0 -0.721524 1.227950 -3.008025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098259 0.000000 3 H 1.099869 1.762893 0.000000 4 C 1.549867 2.178585 2.161496 0.000000 5 H 2.178585 3.082648 2.514816 1.098259 0.000000 6 H 2.161496 2.514816 3.059651 1.099869 1.762893 7 C 1.503399 2.141788 2.144804 2.539391 2.769797 8 H 2.208019 3.096110 2.558854 2.872408 2.662799 9 C 2.539391 2.769797 2.754672 1.503399 2.141788 10 H 2.872408 2.662799 3.171440 2.208019 3.096110 11 C 3.600976 3.981979 3.519162 2.521846 2.649698 12 H 4.487920 4.699644 4.337072 3.512482 3.733982 13 H 3.913317 4.537482 3.743758 2.792386 2.464355 14 C 2.521846 2.649698 3.228301 3.600976 3.981979 15 H 3.512482 3.733982 4.141069 4.487920 4.699644 16 H 2.792386 2.464355 3.546187 3.913317 4.537482 6 7 8 9 10 6 H 0.000000 7 C 2.754672 0.000000 8 H 3.171440 1.092130 0.000000 9 C 2.144804 3.874964 4.270826 0.000000 10 H 2.558854 4.270826 4.883653 1.092130 0.000000 11 C 3.228301 4.884231 5.066670 1.333287 2.092745 12 H 4.141069 5.855993 6.104374 2.119653 2.437122 13 H 3.546187 4.992900 4.936509 2.118739 3.076742 14 C 3.519162 1.333287 2.092745 4.884231 5.066670 15 H 4.337072 2.119653 2.437122 5.855993 6.104374 16 H 3.743758 2.118739 3.076742 4.992900 4.936509 11 12 13 14 15 11 C 0.000000 12 H 1.087023 0.000000 13 H 1.088774 1.848637 0.000000 14 C 6.020912 6.944205 6.233032 0.000000 15 H 6.944205 7.909224 7.054848 1.087023 0.000000 16 H 6.233032 7.054848 6.619732 1.088774 1.848637 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560810 -0.216052 0.489219 2 1 0 -0.671822 -1.308324 0.461110 3 1 0 -0.242516 0.042061 1.509895 4 6 0 0.560810 0.216052 -0.489219 5 1 0 0.671822 1.308324 -0.461110 6 1 0 0.242516 -0.042061 -1.509895 7 6 0 -1.878435 0.438894 0.180805 8 1 0 -1.888770 1.529617 0.235235 9 6 0 1.878435 -0.438894 -0.180805 10 1 0 1.888770 -1.529617 -0.235235 11 6 0 2.999916 0.201145 0.151285 12 1 0 3.923916 -0.330329 0.364311 13 1 0 3.041743 1.287293 0.214225 14 6 0 -2.999916 -0.201145 -0.151285 15 1 0 -3.923916 0.330329 -0.364311 16 1 0 -3.041743 -1.287293 -0.214225 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3008142 1.3345064 1.3141099 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 211.4795337380 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= 3.43D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Ci Opt\DFT Ci Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999667 -0.025787 0.000395 0.000499 Ang= -2.96 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) = -234.611700070 A.U. after 10 cycles NFock= 10 Conv=0.67D-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 -0.000722166 0.000073329 0.001008644 2 1 0.000043375 -0.000187795 -0.000116672 3 1 -0.000108812 -0.000137364 -0.000314274 4 6 0.000722163 -0.000073330 -0.001008643 5 1 -0.000043375 0.000187795 0.000116672 6 1 0.000108812 0.000137364 0.000314273 7 6 0.000872677 -0.000350480 -0.000443124 8 1 -0.000248425 0.000076206 0.000073595 9 6 -0.000872671 0.000350481 0.000443122 10 1 0.000248423 -0.000076206 -0.000073595 11 6 0.000053493 -0.000486195 0.000461630 12 1 0.000060045 0.000139740 -0.000233771 13 1 0.000048959 0.000153789 -0.000201662 14 6 -0.000053492 0.000486195 -0.000461631 15 1 -0.000060047 -0.000139740 0.000233772 16 1 -0.000048959 -0.000153789 0.000201662 ------------------------------------------------------------------- Cartesian Forces: Max 0.001008644 RMS 0.000380517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000456270 RMS 0.000182111 Search for a local minimum. Step number 5 out of a maximum of 78 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 4 5 DE= -6.71D-05 DEPred=-7.55D-05 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 2.4000D+00 4.9608D-01 Trust test= 8.88D-01 RLast= 1.65D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00210 0.00237 0.00237 0.01249 0.01580 Eigenvalues --- 0.02569 0.02681 0.02682 0.03069 0.03924 Eigenvalues --- 0.04037 0.05298 0.05318 0.09010 0.09182 Eigenvalues --- 0.12775 0.12983 0.14325 0.15946 0.16000 Eigenvalues --- 0.16000 0.16000 0.16016 0.19963 0.21939 Eigenvalues --- 0.22000 0.22643 0.26793 0.28519 0.28591 Eigenvalues --- 0.37061 0.37148 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37254 0.38591 Eigenvalues --- 0.53930 0.54433 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.69504511D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87602 0.14244 -0.01847 Iteration 1 RMS(Cart)= 0.00201798 RMS(Int)= 0.00000792 Iteration 2 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07541 -0.00018 0.00028 -0.00119 -0.00091 2.07450 R2 2.07845 -0.00016 -0.00001 -0.00055 -0.00056 2.07789 R3 2.92882 -0.00043 0.00049 -0.00250 -0.00202 2.92681 R4 2.84101 0.00029 -0.00064 0.00241 0.00177 2.84278 R5 2.07541 -0.00018 0.00028 -0.00119 -0.00091 2.07450 R6 2.07845 -0.00016 -0.00001 -0.00055 -0.00056 2.07789 R7 2.84101 0.00029 -0.00064 0.00241 0.00177 2.84278 R8 2.06383 -0.00014 0.00012 -0.00071 -0.00058 2.06324 R9 2.51955 0.00017 -0.00006 0.00053 0.00047 2.52002 R10 2.06383 -0.00014 0.00012 -0.00071 -0.00058 2.06324 R11 2.51955 0.00017 -0.00006 0.00053 0.00047 2.52002 R12 2.05418 -0.00011 0.00006 -0.00050 -0.00044 2.05373 R13 2.05748 -0.00014 0.00013 -0.00071 -0.00057 2.05691 R14 2.05418 -0.00011 0.00006 -0.00050 -0.00044 2.05373 R15 2.05748 -0.00014 0.00013 -0.00071 -0.00057 2.05691 A1 1.86126 0.00009 -0.00030 0.00101 0.00071 1.86197 A2 1.91163 -0.00005 -0.00003 0.00079 0.00076 1.91239 A3 1.91711 -0.00019 0.00050 -0.00173 -0.00124 1.91587 A4 1.88703 0.00005 -0.00037 0.00160 0.00123 1.88826 A5 1.91960 -0.00037 0.00012 -0.00325 -0.00312 1.91647 A6 1.96416 0.00046 0.00004 0.00161 0.00165 1.96581 A7 1.91163 -0.00005 -0.00003 0.00079 0.00076 1.91239 A8 1.88703 0.00005 -0.00037 0.00160 0.00123 1.88826 A9 1.96416 0.00046 0.00004 0.00161 0.00165 1.96581 A10 1.86126 0.00009 -0.00030 0.00101 0.00071 1.86197 A11 1.91711 -0.00019 0.00050 -0.00173 -0.00124 1.91587 A12 1.91960 -0.00037 0.00012 -0.00325 -0.00312 1.91647 A13 2.01878 0.00013 -0.00032 0.00135 0.00104 2.01982 A14 2.18851 -0.00024 0.00033 -0.00194 -0.00161 2.18690 A15 2.07588 0.00011 -0.00007 0.00056 0.00049 2.07637 A16 2.01878 0.00013 -0.00032 0.00135 0.00104 2.01982 A17 2.18851 -0.00024 0.00033 -0.00194 -0.00161 2.18690 A18 2.07588 0.00011 -0.00007 0.00056 0.00049 2.07637 A19 2.12833 -0.00015 0.00037 -0.00166 -0.00130 2.12703 A20 2.12422 -0.00008 0.00029 -0.00108 -0.00080 2.12341 A21 2.03059 0.00024 -0.00065 0.00280 0.00215 2.03274 A22 2.12833 -0.00015 0.00037 -0.00166 -0.00130 2.12703 A23 2.12422 -0.00008 0.00029 -0.00108 -0.00080 2.12341 A24 2.03059 0.00024 -0.00065 0.00280 0.00215 2.03274 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.11988 -0.00011 0.00058 -0.00251 -0.00193 1.11795 D3 -1.00379 0.00004 0.00065 -0.00056 0.00009 -1.00369 D4 -1.11988 0.00011 -0.00058 0.00251 0.00193 -1.11795 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.01793 0.00014 0.00007 0.00195 0.00202 1.01995 D7 1.00379 -0.00004 -0.00065 0.00056 -0.00009 1.00369 D8 -1.01793 -0.00014 -0.00007 -0.00195 -0.00202 -1.01995 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.08733 -0.00003 0.00040 0.00444 0.00484 3.09217 D11 -0.06038 -0.00021 -0.00303 -0.00082 -0.00385 -0.06423 D12 1.04392 0.00020 0.00040 0.00615 0.00655 1.05047 D13 -2.10379 0.00002 -0.00303 0.00089 -0.00214 -2.10592 D14 -1.06113 0.00009 0.00075 0.00531 0.00606 -1.05507 D15 2.07434 -0.00009 -0.00267 0.00005 -0.00262 2.07172 D16 1.06113 -0.00009 -0.00075 -0.00531 -0.00606 1.05507 D17 -2.07434 0.00009 0.00267 -0.00005 0.00262 -2.07172 D18 -3.08733 0.00003 -0.00040 -0.00444 -0.00484 -3.09217 D19 0.06038 0.00021 0.00303 0.00082 0.00385 0.06423 D20 -1.04392 -0.00020 -0.00040 -0.00615 -0.00655 -1.05047 D21 2.10379 -0.00002 0.00303 -0.00089 0.00214 2.10592 D22 -3.14061 0.00024 0.00354 0.00370 0.00724 -3.13337 D23 0.01165 -0.00004 0.00251 -0.00297 -0.00046 0.01119 D24 -0.00531 0.00005 0.00000 -0.00171 -0.00171 -0.00702 D25 -3.13624 -0.00022 -0.00103 -0.00838 -0.00940 3.13754 D26 3.14061 -0.00024 -0.00354 -0.00370 -0.00724 3.13337 D27 -0.01165 0.00004 -0.00251 0.00297 0.00046 -0.01119 D28 0.00531 -0.00005 0.00000 0.00171 0.00171 0.00702 D29 3.13624 0.00022 0.00103 0.00838 0.00940 -3.13754 Item Value Threshold Converged? Maximum Force 0.000456 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.006639 0.001800 NO RMS Displacement 0.002023 0.001200 NO Predicted change in Energy=-1.224374D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.419187 0.321348 -0.625242 2 1 0 0.164337 1.385358 -0.714953 3 1 0 1.496778 0.271738 -0.412184 4 6 0 -0.340020 -0.294512 0.576049 5 1 0 -0.085170 -1.358522 0.665760 6 1 0 -1.417611 -0.244902 0.362990 7 6 0 0.122706 -0.383883 -1.920529 8 1 0 0.386313 -1.442851 -1.954738 9 6 0 -0.043539 0.410719 1.871335 10 1 0 -0.307146 1.469687 1.905545 11 6 0 0.518002 -0.150001 2.943056 12 1 0 0.714202 0.415531 3.850133 13 1 0 0.801706 -1.200773 2.955580 14 6 0 -0.438835 0.176837 -2.992250 15 1 0 -0.635035 -0.388695 -3.899327 16 1 0 -0.722538 1.227610 -3.004774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097777 0.000000 3 H 1.099571 1.762731 0.000000 4 C 1.548800 2.177849 2.161266 0.000000 5 H 2.177849 3.081801 2.514412 1.097777 0.000000 6 H 2.161266 2.514412 3.059653 1.099571 1.762731 7 C 1.504333 2.141345 2.143133 2.540669 2.771646 8 H 2.209307 3.095982 2.559770 2.872477 2.663910 9 C 2.540669 2.771646 2.757961 1.504333 2.141345 10 H 2.872477 2.663910 3.171922 2.209307 3.095982 11 C 3.600651 3.982893 3.520440 2.521866 2.647719 12 H 4.486077 4.699248 4.335948 3.512147 3.731822 13 H 3.909663 4.535100 3.740755 2.790523 2.460632 14 C 2.521866 2.647719 3.226817 3.600651 3.982893 15 H 3.512147 3.731822 4.140165 4.486077 4.699248 16 H 2.790523 2.460632 3.544091 3.909663 4.535100 6 7 8 9 10 6 H 0.000000 7 C 2.757961 0.000000 8 H 3.171922 1.091821 0.000000 9 C 2.143133 3.877790 4.273094 0.000000 10 H 2.559770 4.273094 4.885237 1.091821 0.000000 11 C 3.226817 4.885224 5.067267 1.333537 2.093009 12 H 4.140165 5.855721 6.103903 2.118924 2.436354 13 H 3.544091 4.990470 4.933800 2.118239 3.076278 14 C 3.520440 1.333537 2.093009 4.885224 5.067267 15 H 4.335948 2.118924 2.436354 5.855721 6.103903 16 H 3.740755 2.118239 3.076278 4.990470 4.933800 11 12 13 14 15 11 C 0.000000 12 H 1.086789 0.000000 13 H 1.088470 1.849411 0.000000 14 C 6.020815 6.942959 6.230043 0.000000 15 H 6.942959 7.907045 7.050776 1.086789 0.000000 16 H 6.230043 7.050777 6.614090 1.088470 1.849411 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560517 -0.214334 0.489466 2 1 0 -0.672955 -1.306051 0.464475 3 1 0 -0.243970 0.047127 1.509512 4 6 0 0.560517 0.214334 -0.489466 5 1 0 0.672955 1.306051 -0.464475 6 1 0 0.243970 -0.047127 -1.509512 7 6 0 -1.879506 0.440242 0.181544 8 1 0 -1.889547 1.531032 0.227902 9 6 0 1.879506 -0.440242 -0.181544 10 1 0 1.889547 -1.531032 -0.227902 11 6 0 2.999826 0.202418 0.150406 12 1 0 3.922501 -0.328462 0.369379 13 1 0 3.038261 1.288375 0.213553 14 6 0 -2.999826 -0.202418 -0.150406 15 1 0 -3.922501 0.328462 -0.369379 16 1 0 -3.038261 -1.288375 -0.213553 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2834100 1.3343981 1.3139535 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 211.4706461590 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= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Ci Opt\DFT Ci Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001467 0.000041 -0.000063 Ang= 0.17 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) = -234.611710685 A.U. after 8 cycles NFock= 8 Conv=0.42D-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 -0.000286047 -0.000259650 0.000174911 2 1 0.000028009 0.000107593 -0.000076116 3 1 0.000069274 -0.000002393 -0.000001541 4 6 0.000286048 0.000259650 -0.000174911 5 1 -0.000028010 -0.000107593 0.000076115 6 1 -0.000069274 0.000002393 0.000001541 7 6 -0.000077543 0.000100070 0.000010863 8 1 0.000102563 -0.000007418 0.000000354 9 6 0.000077541 -0.000100070 -0.000010863 10 1 -0.000102563 0.000007418 -0.000000354 11 6 0.000081410 0.000038978 -0.000105223 12 1 -0.000017874 0.000019453 0.000039792 13 1 -0.000067697 -0.000048697 0.000019293 14 6 -0.000081410 -0.000038978 0.000105223 15 1 0.000017874 -0.000019453 -0.000039792 16 1 0.000067697 0.000048697 -0.000019293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286048 RMS 0.000103751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000226958 RMS 0.000051119 Search for a local minimum. Step number 6 out of a maximum of 78 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 4 5 6 DE= -1.06D-05 DEPred=-1.22D-05 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 2.4000D+00 7.5406D-02 Trust test= 8.67D-01 RLast= 2.51D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00222 0.00237 0.00237 0.01249 0.01642 Eigenvalues --- 0.02681 0.02681 0.02718 0.03381 0.03916 Eigenvalues --- 0.04022 0.05313 0.05325 0.08090 0.09202 Eigenvalues --- 0.12785 0.13108 0.14233 0.15909 0.15999 Eigenvalues --- 0.16000 0.16000 0.16037 0.19936 0.21943 Eigenvalues --- 0.21985 0.22000 0.26903 0.28519 0.28632 Eigenvalues --- 0.37127 0.37181 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37291 0.39096 Eigenvalues --- 0.53930 0.54567 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.69866125D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90314 0.10195 -0.02060 0.01551 Iteration 1 RMS(Cart)= 0.00142578 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07450 0.00010 0.00006 0.00015 0.00021 2.07471 R2 2.07789 0.00007 0.00003 0.00007 0.00010 2.07799 R3 2.92681 -0.00023 0.00018 -0.00096 -0.00078 2.92603 R4 2.84278 -0.00009 0.00002 -0.00024 -0.00022 2.84256 R5 2.07450 0.00010 0.00006 0.00015 0.00021 2.07471 R6 2.07789 0.00007 0.00003 0.00007 0.00010 2.07799 R7 2.84278 -0.00009 0.00002 -0.00024 -0.00022 2.84256 R8 2.06324 0.00003 0.00004 0.00000 0.00004 2.06328 R9 2.52002 -0.00004 -0.00005 0.00001 -0.00003 2.51999 R10 2.06324 0.00003 0.00004 0.00000 0.00004 2.06328 R11 2.52002 -0.00004 -0.00005 0.00001 -0.00003 2.51999 R12 2.05373 0.00004 0.00006 0.00001 0.00007 2.05380 R13 2.05691 0.00003 0.00007 -0.00003 0.00004 2.05695 R14 2.05373 0.00004 0.00006 0.00001 0.00007 2.05380 R15 2.05691 0.00003 0.00007 -0.00003 0.00004 2.05695 A1 1.86197 -0.00001 0.00001 -0.00021 -0.00020 1.86177 A2 1.91239 0.00005 -0.00013 0.00077 0.00065 1.91304 A3 1.91587 -0.00006 0.00003 -0.00041 -0.00038 1.91548 A4 1.88826 -0.00001 -0.00011 0.00011 0.00000 1.88827 A5 1.91647 -0.00003 0.00036 -0.00086 -0.00050 1.91597 A6 1.96581 0.00006 -0.00016 0.00056 0.00040 1.96622 A7 1.91239 0.00005 -0.00013 0.00077 0.00065 1.91304 A8 1.88826 -0.00001 -0.00011 0.00011 0.00000 1.88827 A9 1.96581 0.00006 -0.00016 0.00056 0.00040 1.96622 A10 1.86197 -0.00001 0.00001 -0.00021 -0.00020 1.86177 A11 1.91587 -0.00006 0.00003 -0.00041 -0.00038 1.91548 A12 1.91647 -0.00003 0.00036 -0.00086 -0.00050 1.91597 A13 2.01982 -0.00003 0.00004 -0.00015 -0.00011 2.01971 A14 2.18690 0.00000 -0.00001 -0.00012 -0.00013 2.18677 A15 2.07637 0.00004 -0.00002 0.00028 0.00026 2.07663 A16 2.01982 -0.00003 0.00004 -0.00015 -0.00011 2.01971 A17 2.18690 0.00000 -0.00001 -0.00012 -0.00013 2.18677 A18 2.07637 0.00004 -0.00002 0.00028 0.00026 2.07663 A19 2.12703 0.00000 0.00008 -0.00015 -0.00007 2.12696 A20 2.12341 -0.00001 -0.00001 -0.00009 -0.00009 2.12332 A21 2.03274 0.00001 -0.00008 0.00023 0.00016 2.03290 A22 2.12703 0.00000 0.00008 -0.00015 -0.00007 2.12696 A23 2.12341 -0.00001 -0.00001 -0.00009 -0.00009 2.12332 A24 2.03274 0.00001 -0.00008 0.00023 0.00016 2.03290 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 1.11795 -0.00001 0.00011 -0.00023 -0.00012 1.11783 D3 -1.00369 0.00000 -0.00016 0.00041 0.00025 -1.00344 D4 -1.11795 0.00001 -0.00011 0.00023 0.00012 -1.11783 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.01995 0.00000 -0.00027 0.00064 0.00037 1.02032 D7 1.00369 0.00000 0.00016 -0.00041 -0.00025 1.00344 D8 -1.01995 0.00000 0.00027 -0.00064 -0.00037 -1.02032 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.09217 -0.00007 -0.00374 -0.00068 -0.00442 3.08775 D11 -0.06423 -0.00003 -0.00272 -0.00021 -0.00293 -0.06716 D12 1.05047 0.00000 -0.00398 0.00032 -0.00366 1.04681 D13 -2.10592 0.00003 -0.00296 0.00079 -0.00218 -2.10810 D14 -1.05507 -0.00001 -0.00399 0.00040 -0.00358 -1.05865 D15 2.07172 0.00003 -0.00297 0.00087 -0.00210 2.06962 D16 1.05507 0.00001 0.00399 -0.00040 0.00358 1.05865 D17 -2.07172 -0.00003 0.00297 -0.00087 0.00210 -2.06962 D18 -3.09217 0.00007 0.00374 0.00068 0.00442 -3.08775 D19 0.06423 0.00003 0.00272 0.00021 0.00293 0.06716 D20 -1.05047 0.00000 0.00398 -0.00032 0.00366 -1.04681 D21 2.10592 -0.00003 0.00296 -0.00079 0.00218 2.10810 D22 -3.13337 -0.00004 -0.00081 -0.00019 -0.00100 -3.13437 D23 0.01119 0.00005 0.00012 0.00120 0.00132 0.01251 D24 -0.00702 0.00000 0.00024 0.00028 0.00052 -0.00650 D25 3.13754 0.00009 0.00116 0.00168 0.00285 3.14039 D26 3.13337 0.00004 0.00081 0.00019 0.00100 3.13437 D27 -0.01119 -0.00005 -0.00012 -0.00120 -0.00132 -0.01251 D28 0.00702 0.00000 -0.00024 -0.00028 -0.00052 0.00650 D29 -3.13754 -0.00009 -0.00116 -0.00168 -0.00285 -3.14039 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.005086 0.001800 NO RMS Displacement 0.001426 0.001200 NO Predicted change in Energy=-9.105681D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.419442 0.320761 -0.625117 2 1 0 0.166113 1.385184 -0.715608 3 1 0 1.497026 0.269951 -0.412037 4 6 0 -0.340275 -0.293925 0.575923 5 1 0 -0.086945 -1.358347 0.666414 6 1 0 -1.417859 -0.243115 0.362843 7 6 0 0.122959 -0.384175 -1.920428 8 1 0 0.389004 -1.442522 -1.955619 9 6 0 -0.043792 0.411012 1.871235 10 1 0 -0.309837 1.469358 1.906425 11 6 0 0.518943 -0.149730 2.942296 12 1 0 0.714283 0.415358 3.849878 13 1 0 0.802545 -1.200557 2.954411 14 6 0 -0.439775 0.176566 -2.991490 15 1 0 -0.635115 -0.388521 -3.899072 16 1 0 -0.723378 1.227393 -3.003604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097889 0.000000 3 H 1.099624 1.762734 0.000000 4 C 1.548389 2.178047 2.160948 0.000000 5 H 2.178047 3.082367 2.514633 1.097889 0.000000 6 H 2.160948 2.514633 3.059449 1.099624 1.762734 7 C 1.504217 2.141048 2.142705 2.540572 2.772152 8 H 2.209147 3.095679 2.557914 2.873992 2.666209 9 C 2.540572 2.772152 2.758142 1.504217 2.141048 10 H 2.873992 2.666209 3.174680 2.209147 3.095679 11 C 3.599680 3.982550 3.519137 2.521659 2.647167 12 H 4.485695 4.699438 4.335637 3.511973 3.731279 13 H 3.908222 4.534329 3.738671 2.790201 2.459882 14 C 2.521659 2.647167 3.226995 3.599680 3.982550 15 H 3.511973 3.731279 4.139931 4.485695 4.699438 16 H 2.790201 2.459882 3.544448 3.908222 4.534329 6 7 8 9 10 6 H 0.000000 7 C 2.758142 0.000000 8 H 3.174680 1.091841 0.000000 9 C 2.142705 3.877736 4.274074 0.000000 10 H 2.557914 4.274074 4.887004 1.091841 0.000000 11 C 3.226995 4.884450 5.067323 1.333519 2.093168 12 H 4.139931 5.855370 6.104205 2.118898 2.436545 13 H 3.544448 4.989226 4.933351 2.118186 3.076380 14 C 3.519137 1.333519 2.093168 4.884450 5.067323 15 H 4.335637 2.118898 2.436545 5.855370 6.104205 16 H 3.738671 2.118186 3.076380 4.989226 4.933351 11 12 13 14 15 11 C 0.000000 12 H 1.086825 0.000000 13 H 1.088492 1.849549 0.000000 14 C 6.019586 6.942131 6.228447 0.000000 15 H 6.942131 7.906537 7.049574 1.086825 0.000000 16 H 6.228447 7.049574 6.612210 1.088492 1.849549 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560285 -0.212133 0.490364 2 1 0 -0.673244 -1.304018 0.470666 3 1 0 -0.243617 0.053929 1.509238 4 6 0 0.560285 0.212133 -0.490364 5 1 0 0.673244 1.304018 -0.470666 6 1 0 0.243617 -0.053929 -1.509238 7 6 0 -1.879404 0.440993 0.180490 8 1 0 -1.890286 1.531839 0.225810 9 6 0 1.879404 -0.440993 -0.180490 10 1 0 1.890286 -1.531839 -0.225810 11 6 0 2.999160 0.203159 0.150397 12 1 0 3.922334 -0.326646 0.370044 13 1 0 3.037077 1.289364 0.209849 14 6 0 -2.999160 -0.203159 -0.150397 15 1 0 -3.922334 0.326646 -0.370044 16 1 0 -3.037077 -1.289364 -0.209849 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2745281 1.3347674 1.3143755 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 211.4837236975 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= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Ci Opt\DFT Ci Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001685 -0.000001 -0.000027 Ang= 0.19 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) = -234.611711624 A.U. after 7 cycles NFock= 7 Conv=0.67D-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 -0.000077046 -0.000120449 0.000054887 2 1 0.000002074 0.000038565 -0.000000331 3 1 0.000045860 0.000017437 0.000011312 4 6 0.000077046 0.000120449 -0.000054887 5 1 -0.000002074 -0.000038565 0.000000331 6 1 -0.000045860 -0.000017437 -0.000011312 7 6 -0.000018902 0.000055222 -0.000029581 8 1 0.000000704 -0.000018466 0.000007599 9 6 0.000018902 -0.000055222 0.000029581 10 1 -0.000000704 0.000018466 -0.000007599 11 6 -0.000027023 0.000032471 -0.000024860 12 1 0.000004493 -0.000000727 0.000017642 13 1 0.000012296 -0.000010806 -0.000000761 14 6 0.000027023 -0.000032471 0.000024860 15 1 -0.000004492 0.000000727 -0.000017642 16 1 -0.000012296 0.000010806 0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120449 RMS 0.000038279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000078087 RMS 0.000016576 Search for a local minimum. Step number 7 out of a maximum of 78 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 4 5 6 7 DE= -9.38D-07 DEPred=-9.11D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.24D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00219 0.00237 0.00237 0.01250 0.01650 Eigenvalues --- 0.02681 0.02681 0.02778 0.03594 0.03913 Eigenvalues --- 0.04039 0.05308 0.05311 0.08011 0.09207 Eigenvalues --- 0.12788 0.13149 0.14365 0.15798 0.15999 Eigenvalues --- 0.16000 0.16000 0.16008 0.20022 0.21146 Eigenvalues --- 0.21943 0.22000 0.26560 0.27610 0.28519 Eigenvalues --- 0.36984 0.37188 0.37218 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37262 0.38527 Eigenvalues --- 0.53930 0.54464 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.84875770D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01505 -0.01636 0.00007 0.00107 0.00017 Iteration 1 RMS(Cart)= 0.00013172 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07471 0.00004 0.00001 0.00010 0.00011 2.07482 R2 2.07799 0.00005 0.00000 0.00013 0.00013 2.07812 R3 2.92603 -0.00008 0.00000 -0.00033 -0.00034 2.92569 R4 2.84256 0.00001 -0.00001 0.00000 -0.00001 2.84255 R5 2.07471 0.00004 0.00001 0.00010 0.00011 2.07482 R6 2.07799 0.00005 0.00000 0.00013 0.00013 2.07812 R7 2.84256 0.00001 -0.00001 0.00000 -0.00001 2.84255 R8 2.06328 0.00002 0.00000 0.00005 0.00005 2.06333 R9 2.51999 -0.00002 0.00000 -0.00003 -0.00004 2.51995 R10 2.06328 0.00002 0.00000 0.00005 0.00005 2.06333 R11 2.51999 -0.00002 0.00000 -0.00003 -0.00004 2.51995 R12 2.05380 0.00002 0.00000 0.00004 0.00004 2.05384 R13 2.05695 0.00001 0.00000 0.00003 0.00003 2.05699 R14 2.05380 0.00002 0.00000 0.00004 0.00004 2.05384 R15 2.05695 0.00001 0.00000 0.00003 0.00003 2.05699 A1 1.86177 -0.00001 -0.00001 -0.00019 -0.00019 1.86158 A2 1.91304 0.00000 0.00001 -0.00002 -0.00001 1.91303 A3 1.91548 0.00000 0.00000 -0.00005 -0.00005 1.91543 A4 1.88827 0.00000 -0.00001 0.00007 0.00006 1.88833 A5 1.91597 0.00000 0.00000 0.00005 0.00004 1.91601 A6 1.96622 0.00001 0.00000 0.00012 0.00013 1.96634 A7 1.91304 0.00000 0.00001 -0.00002 -0.00001 1.91303 A8 1.88827 0.00000 -0.00001 0.00007 0.00006 1.88833 A9 1.96622 0.00001 0.00000 0.00012 0.00013 1.96634 A10 1.86177 -0.00001 -0.00001 -0.00019 -0.00019 1.86158 A11 1.91548 0.00000 0.00000 -0.00005 -0.00005 1.91543 A12 1.91597 0.00000 0.00000 0.00005 0.00004 1.91601 A13 2.01971 -0.00002 0.00000 -0.00010 -0.00011 2.01961 A14 2.18677 0.00002 0.00000 0.00010 0.00010 2.18686 A15 2.07663 0.00000 0.00000 0.00001 0.00001 2.07664 A16 2.01971 -0.00002 0.00000 -0.00010 -0.00011 2.01961 A17 2.18677 0.00002 0.00000 0.00010 0.00010 2.18686 A18 2.07663 0.00000 0.00000 0.00001 0.00001 2.07664 A19 2.12696 0.00001 0.00000 0.00007 0.00007 2.12703 A20 2.12332 0.00000 0.00000 -0.00002 -0.00002 2.12330 A21 2.03290 -0.00001 0.00000 -0.00005 -0.00005 2.03285 A22 2.12696 0.00001 0.00000 0.00007 0.00007 2.12703 A23 2.12332 0.00000 0.00000 -0.00002 -0.00002 2.12330 A24 2.03290 -0.00001 0.00000 -0.00005 -0.00005 2.03285 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.11783 0.00001 0.00001 0.00019 0.00020 1.11803 D3 -1.00344 0.00000 0.00001 0.00001 0.00001 -1.00343 D4 -1.11783 -0.00001 -0.00001 -0.00019 -0.00020 -1.11803 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.02032 -0.00001 0.00000 -0.00018 -0.00018 1.02014 D7 1.00344 0.00000 -0.00001 -0.00001 -0.00001 1.00343 D8 -1.02032 0.00001 0.00000 0.00018 0.00018 -1.02014 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.08775 0.00000 -0.00015 -0.00006 -0.00021 3.08755 D11 -0.06716 -0.00001 -0.00015 -0.00007 -0.00022 -0.06738 D12 1.04681 0.00001 -0.00014 0.00017 0.00003 1.04684 D13 -2.10810 0.00001 -0.00014 0.00016 0.00002 -2.10808 D14 -1.05865 0.00000 -0.00014 -0.00003 -0.00017 -1.05882 D15 2.06962 0.00000 -0.00014 -0.00005 -0.00018 2.06944 D16 1.05865 0.00000 0.00014 0.00003 0.00017 1.05882 D17 -2.06962 0.00000 0.00014 0.00005 0.00018 -2.06944 D18 -3.08775 0.00000 0.00015 0.00006 0.00021 -3.08755 D19 0.06716 0.00001 0.00015 0.00007 0.00022 0.06738 D20 -1.04681 -0.00001 0.00014 -0.00017 -0.00003 -1.04684 D21 2.10810 -0.00001 0.00014 -0.00016 -0.00002 2.10808 D22 -3.13437 0.00000 0.00001 -0.00011 -0.00010 -3.13447 D23 0.01251 -0.00001 0.00005 -0.00029 -0.00024 0.01227 D24 -0.00650 0.00000 0.00001 -0.00013 -0.00012 -0.00661 D25 3.14039 -0.00001 0.00005 -0.00030 -0.00025 3.14013 D26 3.13437 0.00000 -0.00001 0.00011 0.00010 3.13447 D27 -0.01251 0.00001 -0.00005 0.00029 0.00024 -0.01227 D28 0.00650 0.00000 -0.00001 0.00013 0.00012 0.00661 D29 -3.14039 0.00001 -0.00005 0.00030 0.00025 -3.14013 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000462 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-4.617865D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0979 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0996 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5484 -DE/DX = -0.0001 ! ! R4 R(1,7) 1.5042 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0979 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0996 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5042 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0918 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3335 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0918 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3335 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0868 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0885 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.6717 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6092 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.749 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.1898 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.777 -DE/DX = 0.0 ! ! A6 A(4,1,7) 112.6559 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.6092 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.1898 -DE/DX = 0.0 ! ! A9 A(1,4,9) 112.6559 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.6717 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.749 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.777 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.7211 -DE/DX = 0.0 ! ! A14 A(1,7,14) 125.2925 -DE/DX = 0.0 ! ! A15 A(8,7,14) 118.9821 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.7211 -DE/DX = 0.0 ! ! A17 A(4,9,11) 125.2925 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.9821 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8658 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.6571 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.4764 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.8658 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.6571 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4764 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 64.047 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -57.4929 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -64.047 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 58.4601 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 57.4929 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -58.4601 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 176.9151 -DE/DX = 0.0 ! ! D11 D(2,1,7,14) -3.848 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 59.9779 -DE/DX = 0.0 ! ! D13 D(3,1,7,14) -120.7852 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -60.6564 -DE/DX = 0.0 ! ! D15 D(4,1,7,14) 118.5805 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) 60.6564 -DE/DX = 0.0 ! ! D17 D(1,4,9,11) -118.5805 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -176.9151 -DE/DX = 0.0 ! ! D19 D(5,4,9,11) 3.848 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -59.9779 -DE/DX = 0.0 ! ! D21 D(6,4,9,11) 120.7852 -DE/DX = 0.0 ! ! D22 D(1,7,14,15) -179.5863 -DE/DX = 0.0 ! ! D23 D(1,7,14,16) 0.7167 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) -0.3722 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 179.9308 -DE/DX = 0.0 ! ! D26 D(4,9,11,12) 179.5863 -DE/DX = 0.0 ! ! D27 D(4,9,11,13) -0.7167 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 0.3722 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -179.9308 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.419442 0.320761 -0.625117 2 1 0 0.166113 1.385184 -0.715608 3 1 0 1.497026 0.269951 -0.412037 4 6 0 -0.340275 -0.293925 0.575923 5 1 0 -0.086945 -1.358347 0.666414 6 1 0 -1.417859 -0.243115 0.362843 7 6 0 0.122959 -0.384175 -1.920428 8 1 0 0.389004 -1.442522 -1.955619 9 6 0 -0.043792 0.411012 1.871235 10 1 0 -0.309837 1.469358 1.906425 11 6 0 0.518943 -0.149730 2.942296 12 1 0 0.714283 0.415358 3.849878 13 1 0 0.802545 -1.200557 2.954411 14 6 0 -0.439775 0.176566 -2.991490 15 1 0 -0.635115 -0.388521 -3.899072 16 1 0 -0.723378 1.227393 -3.003604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097889 0.000000 3 H 1.099624 1.762734 0.000000 4 C 1.548389 2.178047 2.160948 0.000000 5 H 2.178047 3.082367 2.514633 1.097889 0.000000 6 H 2.160948 2.514633 3.059449 1.099624 1.762734 7 C 1.504217 2.141048 2.142705 2.540572 2.772152 8 H 2.209147 3.095679 2.557914 2.873992 2.666209 9 C 2.540572 2.772152 2.758142 1.504217 2.141048 10 H 2.873992 2.666209 3.174680 2.209147 3.095679 11 C 3.599680 3.982550 3.519137 2.521659 2.647167 12 H 4.485695 4.699438 4.335637 3.511973 3.731279 13 H 3.908222 4.534329 3.738671 2.790201 2.459882 14 C 2.521659 2.647167 3.226995 3.599680 3.982550 15 H 3.511973 3.731279 4.139931 4.485695 4.699438 16 H 2.790201 2.459882 3.544448 3.908222 4.534329 6 7 8 9 10 6 H 0.000000 7 C 2.758142 0.000000 8 H 3.174680 1.091841 0.000000 9 C 2.142705 3.877736 4.274074 0.000000 10 H 2.557914 4.274074 4.887004 1.091841 0.000000 11 C 3.226995 4.884450 5.067323 1.333519 2.093168 12 H 4.139931 5.855370 6.104205 2.118898 2.436545 13 H 3.544448 4.989226 4.933351 2.118186 3.076380 14 C 3.519137 1.333519 2.093168 4.884450 5.067323 15 H 4.335637 2.118898 2.436545 5.855370 6.104205 16 H 3.738671 2.118186 3.076380 4.989226 4.933351 11 12 13 14 15 11 C 0.000000 12 H 1.086825 0.000000 13 H 1.088492 1.849549 0.000000 14 C 6.019586 6.942131 6.228447 0.000000 15 H 6.942131 7.906537 7.049574 1.086825 0.000000 16 H 6.228447 7.049574 6.612210 1.088492 1.849549 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560285 -0.212133 0.490364 2 1 0 -0.673244 -1.304018 0.470666 3 1 0 -0.243617 0.053929 1.509238 4 6 0 0.560285 0.212133 -0.490364 5 1 0 0.673244 1.304018 -0.470666 6 1 0 0.243617 -0.053929 -1.509238 7 6 0 -1.879404 0.440993 0.180490 8 1 0 -1.890286 1.531839 0.225810 9 6 0 1.879404 -0.440993 -0.180490 10 1 0 1.890286 -1.531839 -0.225810 11 6 0 2.999160 0.203159 0.150397 12 1 0 3.922334 -0.326646 0.370044 13 1 0 3.037077 1.289364 0.209849 14 6 0 -2.999160 -0.203159 -0.150397 15 1 0 -3.922334 0.326646 -0.370044 16 1 0 -3.037077 -1.289364 -0.209849 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2745281 1.3347674 1.3143755 ********************************************************************** 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 -- -10.18735 -10.18721 -10.18698 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80861 -0.76793 -0.70912 -0.63052 Alpha occ. eigenvalues -- -0.55582 -0.54728 -0.47486 -0.45810 -0.43915 Alpha occ. eigenvalues -- -0.40100 -0.39954 -0.38017 -0.35062 -0.33833 Alpha occ. eigenvalues -- -0.32900 -0.25909 -0.24663 Alpha virt. eigenvalues -- 0.01994 0.02742 0.10996 0.11372 0.12810 Alpha virt. eigenvalues -- 0.14704 0.15084 0.15799 0.18786 0.18830 Alpha virt. eigenvalues -- 0.19138 0.20591 0.24352 0.29683 0.31245 Alpha virt. eigenvalues -- 0.37521 0.37742 0.48794 0.51647 0.53034 Alpha virt. eigenvalues -- 0.53181 0.54843 0.58045 0.60563 0.60754 Alpha virt. eigenvalues -- 0.65083 0.66976 0.67848 0.68782 0.70371 Alpha virt. eigenvalues -- 0.74653 0.76288 0.79369 0.83502 0.84900 Alpha virt. eigenvalues -- 0.86697 0.87558 0.90048 0.90134 0.93159 Alpha virt. eigenvalues -- 0.93342 0.95926 0.96572 0.99383 1.10446 Alpha virt. eigenvalues -- 1.17505 1.18910 1.30468 1.30961 1.33677 Alpha virt. eigenvalues -- 1.37826 1.47349 1.48768 1.60921 1.62166 Alpha virt. eigenvalues -- 1.67720 1.71140 1.75438 1.85527 1.90206 Alpha virt. eigenvalues -- 1.91174 1.94110 1.98936 1.99925 2.01714 Alpha virt. eigenvalues -- 2.08913 2.13618 2.20151 2.23353 2.25377 Alpha virt. eigenvalues -- 2.34894 2.35749 2.41829 2.46355 2.51930 Alpha virt. eigenvalues -- 2.59865 2.61716 2.78455 2.78807 2.85129 Alpha virt. eigenvalues -- 2.93626 4.10563 4.12834 4.18607 4.32159 Alpha virt. eigenvalues -- 4.39385 4.51476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054573 0.367813 0.363118 0.351892 -0.038432 -0.043980 2 H 0.367813 0.597621 -0.035483 -0.038432 0.005346 -0.004585 3 H 0.363118 -0.035483 0.596194 -0.043980 -0.004585 0.006296 4 C 0.351892 -0.038432 -0.043980 5.054573 0.367813 0.363118 5 H -0.038432 0.005346 -0.004585 0.367813 0.597621 -0.035483 6 H -0.043980 -0.004585 0.006296 0.363118 -0.035483 0.596194 7 C 0.388348 -0.037928 -0.032393 -0.041044 -0.002061 0.000501 8 H -0.056896 0.005399 -0.001956 -0.002107 0.004040 -0.000168 9 C -0.041044 -0.002061 0.000501 0.388348 -0.037928 -0.032393 10 H -0.002107 0.004040 -0.000168 -0.056896 0.005399 -0.001956 11 C -0.001595 0.000082 0.001651 -0.032354 -0.006772 0.000820 12 H -0.000103 0.000005 -0.000051 0.004904 0.000054 -0.000207 13 H 0.000191 0.000020 0.000066 -0.012407 0.007086 0.000154 14 C -0.032354 -0.006772 0.000820 -0.001595 0.000082 0.001651 15 H 0.004904 0.000054 -0.000207 -0.000103 0.000005 -0.000051 16 H -0.012407 0.007086 0.000154 0.000191 0.000020 0.000066 7 8 9 10 11 12 1 C 0.388348 -0.056896 -0.041044 -0.002107 -0.001595 -0.000103 2 H -0.037928 0.005399 -0.002061 0.004040 0.000082 0.000005 3 H -0.032393 -0.001956 0.000501 -0.000168 0.001651 -0.000051 4 C -0.041044 -0.002107 0.388348 -0.056896 -0.032354 0.004904 5 H -0.002061 0.004040 -0.037928 0.005399 -0.006772 0.000054 6 H 0.000501 -0.000168 -0.032393 -0.001956 0.000820 -0.000207 7 C 4.770370 0.367105 0.003960 0.000030 -0.000045 0.000002 8 H 0.367105 0.610150 0.000030 0.000006 0.000000 0.000000 9 C 0.003960 0.000030 4.770370 0.367105 0.684998 -0.024697 10 H 0.000030 0.000006 0.367105 0.610150 -0.047490 -0.008203 11 C -0.000045 0.000000 0.684998 -0.047490 5.007058 0.365377 12 H 0.000002 0.000000 -0.024697 -0.008203 0.365377 0.568450 13 H -0.000008 0.000000 -0.035267 0.006120 0.368723 -0.043780 14 C 0.684998 -0.047490 -0.000045 0.000000 -0.000001 0.000000 15 H -0.024697 -0.008203 0.000002 0.000000 0.000000 0.000000 16 H -0.035267 0.006120 -0.000008 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000191 -0.032354 0.004904 -0.012407 2 H 0.000020 -0.006772 0.000054 0.007086 3 H 0.000066 0.000820 -0.000207 0.000154 4 C -0.012407 -0.001595 -0.000103 0.000191 5 H 0.007086 0.000082 0.000005 0.000020 6 H 0.000154 0.001651 -0.000051 0.000066 7 C -0.000008 0.684998 -0.024697 -0.035267 8 H 0.000000 -0.047490 -0.008203 0.006120 9 C -0.035267 -0.000045 0.000002 -0.000008 10 H 0.006120 0.000000 0.000000 0.000000 11 C 0.368723 -0.000001 0.000000 0.000000 12 H -0.043780 0.000000 0.000000 0.000000 13 H 0.574893 0.000000 0.000000 0.000000 14 C 0.000000 5.007058 0.365377 0.368723 15 H 0.000000 0.365377 0.568450 -0.043780 16 H 0.000000 0.368723 -0.043780 0.574893 Mulliken charges: 1 1 C -0.301921 2 H 0.137795 3 H 0.150024 4 C -0.301921 5 H 0.137795 6 H 0.150024 7 C -0.041872 8 H 0.123971 9 C -0.041872 10 H 0.123971 11 C -0.340452 12 H 0.138247 13 H 0.134209 14 C -0.340452 15 H 0.138247 16 H 0.134209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014103 4 C -0.014103 7 C 0.082098 9 C 0.082098 11 C -0.067996 14 C -0.067996 Electronic spatial extent (au): = 926.2707 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3834 YY= -35.8006 ZZ= -40.5337 XY= -0.1565 XZ= 1.1403 YZ= 0.4388 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1441 YY= 2.4386 ZZ= -2.2945 XY= -0.1565 XZ= 1.1403 YZ= 0.4388 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5302 YYYY= -100.4438 ZZZZ= -83.7662 XXXY= -8.2832 XXXZ= 27.2866 YYYX= 1.2012 YYYZ= 0.9518 ZZZX= -0.3451 ZZZY= 0.9034 XXYY= -187.0993 XXZZ= -215.9094 YYZZ= -33.4079 XXYZ= 0.2014 YYXZ= 0.4395 ZZXY= -0.0986 N-N= 2.114837236975D+02 E-N=-9.649342973938D+02 KE= 2.322232253855D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RB3LYP|6-31G(d)|C6H10|KFL13|17-Dec -2015|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafin e||Title Card Required||0,1|C,0.4194420682,0.3207613527,-0.6251172061| H,0.1661127424,1.3851837699,-0.7156078451|H,1.4970260218,0.2699510826, -0.4120366517|C,-0.3402748045,-0.2939250054,0.5759234433|H,-0.08694547 61,-1.3583474218,0.6664140857|H,-1.4178587579,-0.2431147369,0.36284288 82|C,0.1229594636,-0.3841754653,-1.9204284762|H,0.389004382,-1.4425220 556,-1.9556186317|C,-0.0437922067,0.4110118199,1.8712347112|H,-0.30983 71313,1.4693584088,1.9064248624|C,0.5189426343,-0.1497298848,2.9422958 528|H,0.7142827102,0.4153576569,3.8498782624|H,0.802545147,-1.20055663 98,2.9544106944|C,-0.4397753779,0.1765662465,-2.9914896139|H,-0.635115 4608,-0.3885212909,-3.8990720247|H,-0.7233778843,1.2273930032,-3.00360 44508||Version=EM64W-G09RevD.01|State=1-A|HF=-234.6117116|RMSD=6.701e- 009|RMSF=3.828e-005|Dipole=0.,0.,0.|Quadrupole=-1.2580694,1.5347379,-0 .2766685,-0.9717761,0.9197546,0.3814123|PG=C01 [X(C6H10)]||@ IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 0 hours 2 minutes 26.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 13:20:56 2015.