Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3608. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 25-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\cope rearrangement\6 -31G\Gauche\KK_gauche_opt_631G(d).chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-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=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ KK_gauche_6-31G(d) ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.2758 -0.96981 -0.13289 C -1.69698 0.13546 0.28717 H -2.04347 -1.40228 -1.08865 H -3.00738 -1.48625 0.45904 H -1.95555 0.53946 1.25175 C -0.65968 0.9165 -0.48212 C 0.70283 0.95821 0.26254 H -1.01013 1.93644 -0.6157 H -0.51539 0.48299 -1.46472 H 1.36274 1.65963 -0.23583 H 0.53604 1.32603 1.27192 C 1.35245 -0.40207 0.31719 C 2.53771 -0.6836 -0.18138 H 0.77264 -1.17405 0.79013 H 2.95449 -1.67129 -0.12541 H 3.1428 0.06114 -0.66557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 estimate D2E/DX2 ! ! R2 R(1,3) 1.0745 estimate D2E/DX2 ! ! R3 R(1,4) 1.0735 estimate D2E/DX2 ! ! R4 R(2,5) 1.0773 estimate D2E/DX2 ! ! R5 R(2,6) 1.5092 estimate D2E/DX2 ! ! R6 R(6,7) 1.5533 estimate D2E/DX2 ! ! R7 R(6,8) 1.0867 estimate D2E/DX2 ! ! R8 R(6,9) 1.0836 estimate D2E/DX2 ! ! R9 R(7,10) 1.0844 estimate D2E/DX2 ! ! R10 R(7,11) 1.0872 estimate D2E/DX2 ! ! R11 R(7,12) 1.5084 estimate D2E/DX2 ! ! R12 R(12,13) 1.3163 estimate D2E/DX2 ! ! R13 R(12,14) 1.0751 estimate D2E/DX2 ! ! R14 R(13,15) 1.0735 estimate D2E/DX2 ! ! R15 R(13,16) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.7812 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8449 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.3736 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.6712 estimate D2E/DX2 ! ! A5 A(1,2,6) 125.0319 estimate D2E/DX2 ! ! A6 A(5,2,6) 115.2961 estimate D2E/DX2 ! ! A7 A(2,6,7) 111.8648 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.0703 estimate D2E/DX2 ! ! A9 A(2,6,9) 110.2846 estimate D2E/DX2 ! ! A10 A(7,6,8) 108.4577 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.1869 estimate D2E/DX2 ! ! A12 A(8,6,9) 107.8754 estimate D2E/DX2 ! ! A13 A(6,7,10) 109.3212 estimate D2E/DX2 ! ! A14 A(6,7,11) 108.6393 estimate D2E/DX2 ! ! A15 A(6,7,12) 111.7724 estimate D2E/DX2 ! ! A16 A(10,7,11) 107.532 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.7476 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.7262 estimate D2E/DX2 ! ! A19 A(7,12,13) 124.5364 estimate D2E/DX2 ! ! A20 A(7,12,14) 115.5447 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.9122 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.7776 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.9622 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.2602 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.9973 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -0.3433 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.1925 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 179.8466 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -117.2043 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 122.817 estimate D2E/DX2 ! ! D7 D(1,2,6,9) 4.5215 estimate D2E/DX2 ! ! D8 D(5,2,6,7) 62.4633 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -57.5155 estimate D2E/DX2 ! ! D10 D(5,2,6,9) -175.811 estimate D2E/DX2 ! ! D11 D(2,6,7,10) -170.6108 estimate D2E/DX2 ! ! D12 D(2,6,7,11) -53.5363 estimate D2E/DX2 ! ! D13 D(2,6,7,12) 67.6816 estimate D2E/DX2 ! ! D14 D(8,6,7,10) -50.2739 estimate D2E/DX2 ! ! D15 D(8,6,7,11) 66.8006 estimate D2E/DX2 ! ! D16 D(8,6,7,12) -171.9815 estimate D2E/DX2 ! ! D17 D(9,6,7,10) 67.0342 estimate D2E/DX2 ! ! D18 D(9,6,7,11) -175.8913 estimate D2E/DX2 ! ! D19 D(9,6,7,12) -54.6735 estimate D2E/DX2 ! ! D20 D(6,7,12,13) 120.8453 estimate D2E/DX2 ! ! D21 D(6,7,12,14) -58.2094 estimate D2E/DX2 ! ! D22 D(10,7,12,13) -0.6162 estimate D2E/DX2 ! ! D23 D(10,7,12,14) -179.671 estimate D2E/DX2 ! ! D24 D(11,7,12,13) -118.5685 estimate D2E/DX2 ! ! D25 D(11,7,12,14) 62.3767 estimate D2E/DX2 ! ! D26 D(7,12,13,15) -179.4319 estimate D2E/DX2 ! ! D27 D(7,12,13,16) 0.6548 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.4158 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.6709 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 -2.275802 -0.969806 -0.132892 2 6 0 -1.696975 0.135462 0.287166 3 1 0 -2.043472 -1.402276 -1.088649 4 1 0 -3.007379 -1.486250 0.459038 5 1 0 -1.955548 0.539456 1.251748 6 6 0 -0.659683 0.916503 -0.482118 7 6 0 0.702829 0.958215 0.262540 8 1 0 -1.010126 1.936441 -0.615703 9 1 0 -0.515388 0.482994 -1.464717 10 1 0 1.362744 1.659626 -0.235832 11 1 0 0.536035 1.326027 1.271915 12 6 0 1.352454 -0.402074 0.317194 13 6 0 2.537711 -0.683601 -0.181384 14 1 0 0.772641 -1.174052 0.790134 15 1 0 2.954486 -1.671294 -0.125409 16 1 0 3.142801 0.061141 -0.665570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316475 0.000000 3 H 1.074468 2.092264 0.000000 4 H 1.073452 2.092044 1.825241 0.000000 5 H 2.073080 1.077260 3.042287 2.416241 0.000000 6 C 2.508379 1.509238 2.767579 3.488650 2.197208 7 C 3.570137 2.537044 3.865204 4.447434 2.867205 8 H 3.206449 2.128488 3.526828 4.105960 2.516499 9 H 2.642621 2.141500 2.455750 3.713324 3.075131 10 H 4.490382 3.458104 4.658847 5.429306 3.805094 11 H 3.892398 2.715421 4.435061 4.596244 2.612870 12 C 3.699883 3.096589 3.809083 4.494853 3.564092 13 C 4.822258 4.338545 4.725131 5.639363 4.872280 14 H 3.191660 2.840212 3.392994 3.807314 3.254568 15 H 5.277126 5.007063 5.097037 5.993301 5.558095 16 H 5.541467 4.933220 5.405369 6.440798 5.467911 6 7 8 9 10 6 C 0.000000 7 C 1.553285 0.000000 8 H 1.086706 2.159272 0.000000 9 H 1.083629 2.166404 1.754451 0.000000 10 H 2.168663 1.084362 2.418976 2.534167 0.000000 11 H 2.161962 1.087172 2.515219 3.050467 1.751581 12 C 2.535003 1.508438 3.452642 2.728990 2.134608 13 C 3.588050 2.501883 4.431750 3.511311 2.621875 14 H 2.835594 2.197678 3.850948 3.080450 3.070921 15 H 4.459389 3.483501 5.382777 4.298224 3.693354 16 H 3.901817 2.760360 4.556977 3.768148 2.430727 11 12 13 14 15 11 H 0.000000 12 C 2.136438 0.000000 13 C 3.187066 1.316310 0.000000 14 H 2.557047 1.075084 2.073611 0.000000 15 H 4.096993 2.091249 1.073486 2.417834 0.000000 16 H 3.485543 2.094215 1.074807 3.043425 1.824436 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 2.275802 -0.969806 0.132892 2 6 0 1.696975 0.135462 -0.287166 3 1 0 2.043472 -1.402276 1.088649 4 1 0 3.007379 -1.486250 -0.459038 5 1 0 1.955548 0.539456 -1.251748 6 6 0 0.659683 0.916503 0.482118 7 6 0 -0.702829 0.958215 -0.262540 8 1 0 1.010126 1.936441 0.615703 9 1 0 0.515388 0.482994 1.464717 10 1 0 -1.362744 1.659626 0.235832 11 1 0 -0.536035 1.326027 -1.271915 12 6 0 -1.352454 -0.402074 -0.317194 13 6 0 -2.537711 -0.683601 0.181384 14 1 0 -0.772641 -1.174052 -0.790134 15 1 0 -2.954486 -1.671294 0.125409 16 1 0 -3.142801 0.061141 0.665570 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0068827 1.9303244 1.6596441 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 217.6645709954 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= 3.92D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609142100 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0091 ********************************************************************** 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 -- -10.18376 -10.18344 -10.18310 -10.17806 -10.17102 Alpha occ. eigenvalues -- -10.16750 -0.81075 -0.76793 -0.71254 -0.63089 Alpha occ. eigenvalues -- -0.56117 -0.54629 -0.47254 -0.46007 -0.43076 Alpha occ. eigenvalues -- -0.42871 -0.39132 -0.36967 -0.36082 -0.33496 Alpha occ. eigenvalues -- -0.32699 -0.26018 -0.24720 Alpha virt. eigenvalues -- 0.02289 0.03388 0.11777 0.13007 0.13412 Alpha virt. eigenvalues -- 0.13828 0.15497 0.17745 0.18532 0.19424 Alpha virt. eigenvalues -- 0.19712 0.20485 0.23477 0.29616 0.30829 Alpha virt. eigenvalues -- 0.37471 0.38059 0.49148 0.49635 0.52748 Alpha virt. eigenvalues -- 0.53627 0.55805 0.58051 0.61915 0.63036 Alpha virt. eigenvalues -- 0.64235 0.66512 0.68012 0.69392 0.70684 Alpha virt. eigenvalues -- 0.72681 0.76248 0.84178 0.85552 0.86411 Alpha virt. eigenvalues -- 0.87218 0.89828 0.90785 0.93345 0.94107 Alpha virt. eigenvalues -- 0.94858 0.98075 0.99096 1.00418 1.07891 Alpha virt. eigenvalues -- 1.14623 1.15601 1.24295 1.28949 1.39075 Alpha virt. eigenvalues -- 1.42136 1.48840 1.51408 1.57835 1.63379 Alpha virt. eigenvalues -- 1.68715 1.71516 1.81147 1.85460 1.87400 Alpha virt. eigenvalues -- 1.89778 1.96321 1.99662 2.00359 2.06600 Alpha virt. eigenvalues -- 2.10223 2.19124 2.20764 2.25225 2.25891 Alpha virt. eigenvalues -- 2.35242 2.38453 2.44551 2.50472 2.51706 Alpha virt. eigenvalues -- 2.58185 2.62381 2.79506 2.80843 2.89540 Alpha virt. eigenvalues -- 2.91164 4.12435 4.14805 4.19064 4.34167 Alpha virt. eigenvalues -- 4.42719 4.50699 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.994786 0.694981 0.370988 0.365885 -0.049100 -0.035700 2 C 0.694981 4.755227 -0.034596 -0.025159 0.368515 0.403857 3 H 0.370988 -0.034596 0.570926 -0.045461 0.006637 -0.013597 4 H 0.365885 -0.025159 -0.045461 0.571036 -0.009058 0.005512 5 H -0.049100 0.368515 0.006637 -0.009058 0.612306 -0.058924 6 C -0.035700 0.403857 -0.013597 0.005512 -0.058924 5.050828 7 C -0.002054 -0.047643 0.000264 -0.000137 -0.001329 0.346136 8 H 0.001383 -0.033336 0.000179 -0.000230 -0.002277 0.360652 9 H -0.006639 -0.038791 0.006952 0.000056 0.005510 0.367777 10 H -0.000089 0.004438 -0.000010 0.000004 -0.000072 -0.029120 11 H 0.000288 -0.005786 0.000030 0.000003 0.004520 -0.045320 12 C 0.000251 -0.004702 0.000060 -0.000036 -0.000468 -0.047689 13 C 0.000183 0.000239 -0.000015 0.000001 -0.000012 -0.001644 14 H 0.002921 0.008773 0.000088 0.000047 0.000161 -0.003634 15 H 0.000003 0.000003 0.000000 0.000000 0.000000 -0.000131 16 H -0.000002 0.000010 0.000000 0.000000 0.000000 0.000169 7 8 9 10 11 12 1 C -0.002054 0.001383 -0.006639 -0.000089 0.000288 0.000251 2 C -0.047643 -0.033336 -0.038791 0.004438 -0.005786 -0.004702 3 H 0.000264 0.000179 0.006952 -0.000010 0.000030 0.000060 4 H -0.000137 -0.000230 0.000056 0.000004 0.000003 -0.000036 5 H -0.001329 -0.002277 0.005510 -0.000072 0.004520 -0.000468 6 C 0.346136 0.360652 0.367777 -0.029120 -0.045320 -0.047689 7 C 5.064339 -0.036940 -0.036827 0.364091 0.367099 0.398317 8 H -0.036940 0.600803 -0.033933 -0.003788 -0.001909 0.005492 9 H -0.036827 -0.033933 0.585850 -0.002009 0.005884 -0.002364 10 H 0.364091 -0.003788 -0.002009 0.594713 -0.034811 -0.039345 11 H 0.367099 -0.001909 0.005884 -0.034811 0.601712 -0.035591 12 C 0.398317 0.005492 -0.002364 -0.039345 -0.035591 4.759319 13 C -0.034996 -0.000020 0.001738 -0.006397 0.000533 0.696105 14 H -0.059335 0.000070 0.000063 0.005615 -0.001231 0.368316 15 H 0.005517 0.000004 -0.000062 0.000043 -0.000234 -0.026525 16 H -0.013634 -0.000019 0.000071 0.007403 0.000220 -0.034573 13 14 15 16 1 C 0.000183 0.002921 0.000003 -0.000002 2 C 0.000239 0.008773 0.000003 0.000010 3 H -0.000015 0.000088 0.000000 0.000000 4 H 0.000001 0.000047 0.000000 0.000000 5 H -0.000012 0.000161 0.000000 0.000000 6 C -0.001644 -0.003634 -0.000131 0.000169 7 C -0.034996 -0.059335 0.005517 -0.013634 8 H -0.000020 0.000070 0.000004 -0.000019 9 H 0.001738 0.000063 -0.000062 0.000071 10 H -0.006397 0.005615 0.000043 0.007403 11 H 0.000533 -0.001231 -0.000234 0.000220 12 C 0.696105 0.368316 -0.026525 -0.034573 13 C 4.997297 -0.046918 0.368019 0.369150 14 H -0.046918 0.593124 -0.008497 0.006398 15 H 0.368019 -0.008497 0.571585 -0.046154 16 H 0.369150 0.006398 -0.046154 0.578656 Mulliken charges: 1 1 C -0.338081 2 C -0.046030 3 H 0.137554 4 H 0.137536 5 H 0.123591 6 C -0.299172 7 C -0.312866 8 H 0.143868 9 H 0.146724 10 H 0.139336 11 H 0.144595 12 C -0.036566 13 C -0.343264 14 H 0.134040 15 H 0.136429 16 H 0.132306 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062991 2 C 0.077561 6 C -0.008581 7 C -0.028935 12 C 0.097474 13 C -0.074528 Electronic spatial extent (au): = 769.8359 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1666 Y= 0.3534 Z= -0.0788 Tot= 0.3985 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0785 YY= -36.6570 ZZ= -38.0404 XY= -0.6058 XZ= -1.6763 YZ= -0.1264 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1532 YY= 1.2683 ZZ= -0.1151 XY= -0.6058 XZ= -1.6763 YZ= -0.1264 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8465 YYY= -0.1059 ZZZ= -0.2193 XYY= -0.1623 XXY= -3.5150 XXZ= 0.5141 XZZ= 3.2187 YZZ= 0.7191 YYZ= 0.0078 XYZ= -1.4407 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -754.9429 YYYY= -213.7228 ZZZZ= -91.1998 XXXY= -8.4245 XXXZ= -23.9135 YYYX= 3.4404 YYYZ= 1.1501 ZZZX= -1.3445 ZZZY= -2.0989 XXYY= -149.1189 XXZZ= -142.7339 YYZZ= -51.2180 XXYZ= 1.4410 YYXZ= 0.2738 ZZXY= -2.7083 N-N= 2.176645709954D+02 E-N=-9.775650153563D+02 KE= 2.325028083768D+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 -0.005911551 -0.009867830 -0.002432620 2 6 0.011828332 0.015301026 -0.005808871 3 1 0.002146555 -0.003930642 -0.008888428 4 1 -0.006850096 -0.004998675 0.005381548 5 1 -0.002554513 0.003484889 0.009325466 6 6 0.001406283 -0.004643425 0.013251462 7 6 -0.004461225 -0.010905798 -0.006670788 8 1 -0.002346747 0.007885771 -0.001617758 9 1 0.000443619 -0.002814723 -0.007876476 10 1 0.005200811 0.005629926 -0.003055281 11 1 -0.001063133 0.003632989 0.007650048 12 6 -0.012411316 0.014962791 0.004299773 13 6 0.010231528 -0.003750752 -0.004018153 14 1 -0.005335986 -0.007805014 0.004534583 15 1 0.004102014 -0.009180622 0.000381923 16 1 0.005575424 0.007000090 -0.004456427 ------------------------------------------------------------------- Cartesian Forces: Max 0.015301026 RMS 0.007008812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022343865 RMS 0.005360848 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 --- 0.00230 0.00644 0.00654 0.01713 0.01721 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04156 Eigenvalues --- 0.04157 0.05425 0.05439 0.09172 0.09178 Eigenvalues --- 0.12727 0.12728 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21976 Eigenvalues --- 0.22000 0.22000 0.27374 0.31427 0.31508 Eigenvalues --- 0.35141 0.35196 0.35472 0.35559 0.36327 Eigenvalues --- 0.36595 0.36629 0.36671 0.36793 0.36797 Eigenvalues --- 0.62818 0.62860 RFO step: Lambda=-4.38618623D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03810658 RMS(Int)= 0.00020177 Iteration 2 RMS(Cart)= 0.00033787 RMS(Int)= 0.00002523 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48778 0.02234 0.00000 0.03532 0.03532 2.52310 R2 2.03045 0.00995 0.00000 0.02682 0.02682 2.05727 R3 2.02853 0.01004 0.00000 0.02696 0.02696 2.05549 R4 2.03573 0.01027 0.00000 0.02793 0.02793 2.06366 R5 2.85205 -0.00031 0.00000 -0.00098 -0.00098 2.85106 R6 2.93528 0.00097 0.00000 0.00347 0.00347 2.93875 R7 2.05358 0.00836 0.00000 0.02345 0.02345 2.07703 R8 2.04776 0.00833 0.00000 0.02313 0.02313 2.07090 R9 2.04915 0.00821 0.00000 0.02286 0.02286 2.07201 R10 2.05446 0.00850 0.00000 0.02388 0.02388 2.07833 R11 2.85053 -0.00015 0.00000 -0.00045 -0.00045 2.85008 R12 2.48747 0.02226 0.00000 0.03516 0.03516 2.52263 R13 2.03161 0.01048 0.00000 0.02829 0.02829 2.05991 R14 2.02859 0.01006 0.00000 0.02702 0.02702 2.05561 R15 2.03109 0.01000 0.00000 0.02696 0.02696 2.05806 A1 2.12548 -0.00024 0.00000 -0.00143 -0.00143 2.12405 A2 2.12659 0.00035 0.00000 0.00213 0.00213 2.12872 A3 2.03110 -0.00011 0.00000 -0.00070 -0.00070 2.03040 A4 2.08866 -0.00122 0.00000 -0.00604 -0.00604 2.08262 A5 2.18222 0.00173 0.00000 0.00773 0.00773 2.18994 A6 2.01230 -0.00051 0.00000 -0.00170 -0.00170 2.01060 A7 1.95241 0.00429 0.00000 0.02219 0.02214 1.97455 A8 1.90364 -0.00089 0.00000 -0.00244 -0.00242 1.90121 A9 1.92483 -0.00159 0.00000 -0.00499 -0.00511 1.91972 A10 1.89294 -0.00154 0.00000 -0.00806 -0.00807 1.88487 A11 1.90567 -0.00053 0.00000 0.00202 0.00196 1.90763 A12 1.88278 0.00013 0.00000 -0.00993 -0.00996 1.87282 A13 1.90802 -0.00084 0.00000 -0.00158 -0.00162 1.90639 A14 1.89611 -0.00131 0.00000 -0.00526 -0.00532 1.89080 A15 1.95080 0.00429 0.00000 0.02242 0.02237 1.97317 A16 1.87679 0.00008 0.00000 -0.01084 -0.01088 1.86590 A17 1.91546 -0.00142 0.00000 -0.00469 -0.00475 1.91071 A18 1.91508 -0.00096 0.00000 -0.00132 -0.00135 1.91373 A19 2.17357 0.00128 0.00000 0.00572 0.00572 2.17929 A20 2.01663 -0.00021 0.00000 -0.00022 -0.00022 2.01641 A21 2.09286 -0.00108 0.00000 -0.00551 -0.00551 2.08735 A22 2.12542 0.00040 0.00000 0.00245 0.00245 2.12787 A23 2.12864 -0.00030 0.00000 -0.00181 -0.00181 2.12683 A24 2.02912 -0.00011 0.00000 -0.00064 -0.00064 2.02848 D1 -3.14155 -0.00003 0.00000 -0.00022 -0.00022 3.14142 D2 -0.00599 -0.00008 0.00000 -0.00265 -0.00265 -0.00864 D3 0.00336 0.00001 0.00000 0.00080 0.00079 0.00415 D4 3.13891 -0.00004 0.00000 -0.00164 -0.00163 3.13728 D5 -2.04560 -0.00038 0.00000 -0.01145 -0.01144 -2.05704 D6 2.14356 -0.00057 0.00000 -0.01377 -0.01377 2.12979 D7 0.07892 0.00075 0.00000 0.00277 0.00275 0.08167 D8 1.09019 -0.00043 0.00000 -0.01381 -0.01379 1.07640 D9 -1.00383 -0.00062 0.00000 -0.01612 -0.01612 -1.01996 D10 -3.06848 0.00070 0.00000 0.00041 0.00040 -3.06808 D11 -2.97772 0.00049 0.00000 0.00897 0.00901 -2.96871 D12 -0.93439 -0.00062 0.00000 -0.00788 -0.00783 -0.94222 D13 1.18127 0.00004 0.00000 0.00120 0.00123 1.18250 D14 -0.87744 0.00103 0.00000 0.01441 0.01440 -0.86304 D15 1.16589 -0.00008 0.00000 -0.00244 -0.00245 1.16345 D16 -3.00164 0.00057 0.00000 0.00664 0.00662 -2.99503 D17 1.16997 0.00003 0.00000 -0.00089 -0.00091 1.16906 D18 -3.06988 -0.00108 0.00000 -0.01773 -0.01775 -3.08763 D19 -0.95423 -0.00043 0.00000 -0.00865 -0.00869 -0.96292 D20 2.10915 0.00010 0.00000 0.00069 0.00068 2.10982 D21 -1.01595 0.00012 0.00000 0.00141 0.00140 -1.01455 D22 -0.01076 -0.00072 0.00000 -0.00899 -0.00899 -0.01974 D23 -3.13585 -0.00070 0.00000 -0.00827 -0.00826 3.13907 D24 -2.06941 0.00060 0.00000 0.00780 0.00781 -2.06160 D25 1.08868 0.00062 0.00000 0.00852 0.00853 1.09721 D26 -3.13168 0.00002 0.00000 0.00090 0.00090 -3.13078 D27 0.01143 0.00004 0.00000 0.00125 0.00125 0.01267 D28 -0.00726 0.00002 0.00000 0.00020 0.00020 -0.00706 D29 3.13585 0.00003 0.00000 0.00055 0.00055 3.13640 Item Value Threshold Converged? Maximum Force 0.022344 0.000450 NO RMS Force 0.005361 0.000300 NO Maximum Displacement 0.136656 0.001800 NO RMS Displacement 0.038249 0.001200 NO Predicted change in Energy=-2.220869D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329358 -0.969168 -0.143933 2 6 0 -1.717231 0.136666 0.286299 3 1 0 -2.106340 -1.404994 -1.116303 4 1 0 -3.079694 -1.481717 0.453917 5 1 0 -1.970966 0.540708 1.268604 6 6 0 -0.664497 0.906275 -0.472441 7 6 0 0.707583 0.947636 0.258373 8 1 0 -1.008155 1.941396 -0.608379 9 1 0 -0.530456 0.473608 -1.470322 10 1 0 1.366587 1.660818 -0.250854 11 1 0 0.546022 1.331855 1.276140 12 6 0 1.381563 -0.399892 0.326052 13 6 0 2.584910 -0.677549 -0.180770 14 1 0 0.810043 -1.186873 0.818240 15 1 0 3.022121 -1.671300 -0.113088 16 1 0 3.185195 0.079042 -0.684073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335167 0.000000 3 H 1.088662 2.120239 0.000000 4 H 1.087720 2.122161 1.849026 0.000000 5 H 2.098435 1.092040 3.080886 2.446057 0.000000 6 C 2.529223 1.508719 2.799184 3.520486 2.207201 7 C 3.613724 2.556985 3.916984 4.503717 2.891502 8 H 3.229965 2.135483 3.558416 4.139740 2.532192 9 H 2.660256 2.146551 2.477476 3.744945 3.095365 10 H 4.537430 3.481594 4.712687 5.490140 3.834404 11 H 3.947040 2.744188 4.499905 4.662408 2.638408 12 C 3.783635 3.145154 3.905904 4.592331 3.607295 13 C 4.923051 4.403353 4.838618 5.756497 4.933643 14 H 3.290747 2.902039 3.506469 3.917872 3.304750 15 H 5.397432 5.088193 5.232444 6.131035 5.633202 16 H 5.639219 4.997872 5.512670 6.555900 5.532818 6 7 8 9 10 6 C 0.000000 7 C 1.555122 0.000000 8 H 1.099116 2.163926 0.000000 9 H 1.095871 2.178492 1.767921 0.000000 10 H 2.178012 1.096461 2.417839 2.548595 0.000000 11 H 2.168873 1.099807 2.517621 3.072205 1.764442 12 C 2.555391 1.508198 3.473549 2.765100 2.139993 13 C 3.626599 2.521592 4.466748 3.562809 2.637647 14 H 2.867297 2.209089 3.889364 3.129161 3.092255 15 H 4.512669 3.514811 5.435072 4.366179 3.723276 16 H 3.943252 2.789484 4.588930 3.818368 2.448883 11 12 13 14 15 11 H 0.000000 12 C 2.144701 0.000000 13 C 3.212064 1.334918 0.000000 14 H 2.573590 1.090056 2.099425 0.000000 15 H 4.132791 2.121498 1.087785 2.448537 0.000000 16 H 3.518126 2.121985 1.089076 3.082342 1.848327 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 2.331722 -0.964055 0.136584 2 6 0 1.716638 0.141898 -0.289105 3 1 0 2.111534 -1.403172 1.108117 4 1 0 3.081774 -1.473425 -0.464332 5 1 0 1.967581 0.549318 -1.270731 6 6 0 0.664043 0.907284 0.474086 7 6 0 -0.709624 0.948233 -0.253765 8 1 0 1.006047 1.942641 0.612378 9 1 0 0.532879 0.471416 1.470956 10 1 0 -1.368902 1.658669 0.258934 11 1 0 -0.550890 1.335763 -1.270721 12 6 0 -1.381223 -0.400350 -0.324042 13 6 0 -2.582996 -0.681760 0.184442 14 1 0 -0.809255 -1.184798 -0.819739 15 1 0 -3.018488 -1.676125 0.114721 16 1 0 -3.183649 0.072212 0.691223 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0449658 1.8628055 1.6129795 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 215.5310340345 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.19D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\cope rearrangement\6-31G\Gauche\KK_gauche_opt_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000994 -0.000633 -0.000816 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611259063 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000204043 0.000817995 0.000770715 2 6 0.001071967 -0.000038121 -0.001910568 3 1 0.000217117 0.000319136 0.000218365 4 1 0.000283127 0.000542473 -0.000126027 5 1 -0.000407094 -0.000641891 0.000227919 6 6 0.000335641 -0.001546214 0.002819993 7 6 -0.000629013 -0.002613909 -0.001980927 8 1 0.000085826 0.000431113 -0.000303192 9 1 -0.000079203 0.000162791 -0.000599564 10 1 -0.000087650 0.000551412 0.000009083 11 1 0.000141453 0.000433827 0.000517065 12 6 0.000229033 0.002071863 -0.000391160 13 6 -0.000969292 -0.000355354 0.000532076 14 1 0.000418001 -0.000587496 -0.000152557 15 1 -0.000372377 0.000413421 0.000220317 16 1 -0.000441578 0.000038955 0.000148462 ------------------------------------------------------------------- Cartesian Forces: Max 0.002819993 RMS 0.000882255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002021928 RMS 0.000606454 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.12D-03 DEPred=-2.22D-03 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3638D-01 Trust test= 9.53D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00643 0.00654 0.01710 0.01717 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04003 Eigenvalues --- 0.04008 0.05347 0.05399 0.09384 0.09392 Eigenvalues --- 0.12853 0.12884 0.15899 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21774 0.21976 Eigenvalues --- 0.22000 0.22011 0.27313 0.30929 0.31471 Eigenvalues --- 0.34849 0.35180 0.35424 0.35522 0.36322 Eigenvalues --- 0.36564 0.36644 0.36699 0.36795 0.37709 Eigenvalues --- 0.62839 0.66916 RFO step: Lambda=-1.02052242D-04 EMin= 2.29956190D-03 Quartic linear search produced a step of -0.02028. Iteration 1 RMS(Cart)= 0.01809046 RMS(Int)= 0.00012977 Iteration 2 RMS(Cart)= 0.00023594 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52310 -0.00199 -0.00072 -0.00162 -0.00234 2.52076 R2 2.05727 -0.00028 -0.00054 0.00038 -0.00016 2.05711 R3 2.05549 -0.00052 -0.00055 -0.00026 -0.00081 2.05469 R4 2.06366 0.00006 -0.00057 0.00133 0.00077 2.06442 R5 2.85106 -0.00188 0.00002 -0.00591 -0.00589 2.84518 R6 2.93875 -0.00202 -0.00007 -0.00709 -0.00716 2.93160 R7 2.07703 0.00042 -0.00048 0.00214 0.00166 2.07869 R8 2.07090 0.00047 -0.00047 0.00227 0.00180 2.07270 R9 2.07201 0.00030 -0.00046 0.00179 0.00133 2.07334 R10 2.07833 0.00061 -0.00048 0.00270 0.00221 2.08055 R11 2.85008 -0.00190 0.00001 -0.00593 -0.00592 2.84416 R12 2.52263 -0.00197 -0.00071 -0.00159 -0.00231 2.52032 R13 2.05991 0.00014 -0.00057 0.00155 0.00098 2.06088 R14 2.05561 -0.00051 -0.00055 -0.00023 -0.00078 2.05483 R15 2.05806 -0.00029 -0.00055 0.00036 -0.00019 2.05787 A1 2.12405 -0.00025 0.00003 -0.00161 -0.00158 2.12247 A2 2.12872 -0.00019 -0.00004 -0.00109 -0.00113 2.12759 A3 2.03040 0.00044 0.00001 0.00269 0.00270 2.03311 A4 2.08262 -0.00076 0.00012 -0.00495 -0.00483 2.07779 A5 2.18994 -0.00008 -0.00016 -0.00003 -0.00018 2.18976 A6 2.01060 0.00084 0.00003 0.00499 0.00502 2.01562 A7 1.97455 0.00031 -0.00045 0.00317 0.00272 1.97726 A8 1.90121 0.00016 0.00005 0.00175 0.00180 1.90301 A9 1.91972 -0.00015 0.00010 -0.00004 0.00006 1.91978 A10 1.88487 -0.00030 0.00016 -0.00267 -0.00251 1.88237 A11 1.90763 0.00011 -0.00004 0.00144 0.00140 1.90903 A12 1.87282 -0.00015 0.00020 -0.00409 -0.00389 1.86893 A13 1.90639 -0.00033 0.00003 -0.00125 -0.00123 1.90516 A14 1.89080 -0.00001 0.00011 -0.00097 -0.00086 1.88994 A15 1.97317 0.00045 -0.00045 0.00381 0.00335 1.97653 A16 1.86590 -0.00012 0.00022 -0.00409 -0.00387 1.86203 A17 1.91071 0.00024 0.00010 0.00399 0.00408 1.91479 A18 1.91373 -0.00026 0.00003 -0.00199 -0.00196 1.91177 A19 2.17929 -0.00002 -0.00012 0.00016 0.00004 2.17933 A20 2.01641 0.00075 0.00000 0.00455 0.00456 2.02097 A21 2.08735 -0.00073 0.00011 -0.00468 -0.00457 2.08278 A22 2.12787 -0.00013 -0.00005 -0.00070 -0.00075 2.12712 A23 2.12683 -0.00031 0.00004 -0.00198 -0.00195 2.12488 A24 2.02848 0.00044 0.00001 0.00268 0.00269 2.03117 D1 3.14142 0.00004 0.00000 0.00109 0.00110 -3.14066 D2 -0.00864 0.00007 0.00005 0.00241 0.00246 -0.00618 D3 0.00415 0.00012 -0.00002 0.00351 0.00349 0.00765 D4 3.13728 0.00015 0.00003 0.00482 0.00485 -3.14105 D5 -2.05704 -0.00017 0.00023 -0.00998 -0.00975 -2.06679 D6 2.12979 -0.00010 0.00028 -0.00986 -0.00958 2.12021 D7 0.08167 0.00008 -0.00006 -0.00591 -0.00597 0.07570 D8 1.07640 -0.00015 0.00028 -0.00876 -0.00847 1.06792 D9 -1.01996 -0.00008 0.00033 -0.00863 -0.00831 -1.02826 D10 -3.06808 0.00010 -0.00001 -0.00469 -0.00469 -3.07277 D11 -2.96871 0.00015 -0.00018 -0.02096 -0.02114 -2.98985 D12 -0.94222 -0.00019 0.00016 -0.02703 -0.02687 -0.96909 D13 1.18250 -0.00023 -0.00002 -0.02776 -0.02778 1.15472 D14 -0.86304 0.00033 -0.00029 -0.01860 -0.01890 -0.88194 D15 1.16345 0.00000 0.00005 -0.02468 -0.02463 1.13882 D16 -2.99503 -0.00004 -0.00013 -0.02540 -0.02554 -3.02056 D17 1.16906 0.00004 0.00002 -0.02417 -0.02415 1.14491 D18 -3.08763 -0.00029 0.00036 -0.03024 -0.02988 -3.11752 D19 -0.96292 -0.00034 0.00018 -0.03096 -0.03079 -0.99371 D20 2.10982 0.00004 -0.00001 0.00774 0.00774 2.11756 D21 -1.01455 0.00001 -0.00003 0.00585 0.00583 -1.00872 D22 -0.01974 -0.00002 0.00018 0.00387 0.00404 -0.01570 D23 3.13907 -0.00005 0.00017 0.00198 0.00213 3.14121 D24 -2.06160 0.00014 -0.00016 0.00765 0.00750 -2.05410 D25 1.09721 0.00011 -0.00017 0.00576 0.00559 1.10280 D26 -3.13078 -0.00014 -0.00002 -0.00473 -0.00475 -3.13553 D27 0.01267 -0.00006 -0.00003 -0.00219 -0.00221 0.01046 D28 -0.00706 -0.00010 0.00000 -0.00268 -0.00269 -0.00975 D29 3.13640 -0.00002 -0.00001 -0.00014 -0.00016 3.13624 Item Value Threshold Converged? Maximum Force 0.002022 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.057242 0.001800 NO RMS Displacement 0.018067 0.001200 NO Predicted change in Energy=-5.268035D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.324321 -0.970339 -0.152110 2 6 0 -1.707453 0.126919 0.289331 3 1 0 -2.110902 -1.388859 -1.134092 4 1 0 -3.069700 -1.490047 0.444984 5 1 0 -1.953163 0.510416 1.282303 6 6 0 -0.666744 0.908361 -0.467709 7 6 0 0.709031 0.951098 0.247869 8 1 0 -1.015183 1.944435 -0.590723 9 1 0 -0.541004 0.489183 -1.473445 10 1 0 1.365033 1.658209 -0.275026 11 1 0 0.558333 1.350772 1.262611 12 6 0 1.377344 -0.394873 0.331181 13 6 0 2.577727 -0.682658 -0.173803 14 1 0 0.808384 -1.176789 0.835403 15 1 0 3.012823 -1.675669 -0.090165 16 1 0 3.177121 0.066353 -0.689146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333930 0.000000 3 H 1.088576 2.118133 0.000000 4 H 1.087293 2.120029 1.850139 0.000000 5 H 2.094739 1.092445 3.077514 2.439182 0.000000 6 C 2.525209 1.505602 2.794079 3.515618 2.208116 7 C 3.612912 2.553505 3.916278 4.502983 2.889902 8 H 3.225233 2.134736 3.550591 4.133932 2.538590 9 H 2.656380 2.144579 2.471191 3.740592 3.096578 10 H 4.531635 3.479012 4.701568 5.486054 3.840981 11 H 3.962157 2.752976 4.513821 4.679892 2.648433 12 C 3.777176 3.128896 3.911891 4.581327 3.580009 13 C 4.910530 4.385507 4.837779 5.738310 4.906387 14 H 3.291146 2.885703 3.527905 3.910255 3.266883 15 H 5.383906 5.066986 5.236850 6.108840 5.596754 16 H 5.623967 4.981982 5.502618 6.536926 5.513948 6 7 8 9 10 6 C 0.000000 7 C 1.551333 0.000000 8 H 1.099996 2.159368 0.000000 9 H 1.096825 2.176896 1.766862 0.000000 10 H 2.174285 1.097162 2.418061 2.536889 0.000000 11 H 2.165768 1.100978 2.502646 3.071951 1.763409 12 C 2.552438 1.505065 3.470800 2.778181 2.140744 13 C 3.625508 2.517735 4.470396 3.576138 2.638282 14 H 2.867395 2.209745 3.886035 3.150729 3.095178 15 H 4.512091 3.510218 5.438800 4.385172 3.723457 16 H 3.941232 2.784284 4.594811 3.823397 2.447277 11 12 13 14 15 11 H 0.000000 12 C 2.141405 0.000000 13 C 3.205632 1.333697 0.000000 14 H 2.575577 1.090573 2.096005 0.000000 15 H 4.124788 2.119614 1.087371 2.442358 0.000000 16 H 3.509578 2.119668 1.088977 3.079053 1.849436 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 2.328317 -0.961633 0.143693 2 6 0 1.706342 0.133236 -0.296511 3 1 0 2.120407 -1.379444 1.127158 4 1 0 3.072583 -1.479985 -0.455961 5 1 0 1.946595 0.516103 -1.291060 6 6 0 0.666688 0.912681 0.464030 7 6 0 -0.712320 0.950467 -0.245578 8 1 0 1.012653 1.949925 0.584132 9 1 0 0.546563 0.494499 1.470866 10 1 0 -1.368080 1.656380 0.279236 11 1 0 -0.567220 1.349205 -1.261504 12 6 0 -1.377081 -0.397546 -0.324166 13 6 0 -2.574404 -0.688126 0.186450 14 1 0 -0.808063 -1.178490 -0.829827 15 1 0 -3.006978 -1.682505 0.106044 16 1 0 -3.173712 0.059841 0.703408 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0292009 1.8724011 1.6193047 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 215.7948622963 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\cope rearrangement\6-31G\Gauche\KK_gauche_opt_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001948 -0.000759 -0.000357 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611319732 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 -0.000233864 -0.000038614 0.000032319 2 6 0.000120277 0.000261703 -0.000344275 3 1 0.000026403 0.000090644 0.000192074 4 1 0.000187078 0.000175142 -0.000092449 5 1 -0.000043038 -0.000248249 -0.000052953 6 6 0.000168918 -0.000200326 0.000721861 7 6 -0.000326345 -0.000638451 -0.000414431 8 1 -0.000014225 -0.000002915 -0.000174561 9 1 -0.000084460 0.000064269 -0.000028585 10 1 -0.000056476 -0.000012088 0.000110305 11 1 0.000106031 0.000153032 0.000065147 12 6 0.000088426 0.000476197 0.000010421 13 6 0.000175312 -0.000226780 0.000077012 14 1 0.000202832 0.000022843 -0.000187041 15 1 -0.000136215 0.000229483 0.000029128 16 1 -0.000180653 -0.000105890 0.000056028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721861 RMS 0.000220619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000577653 RMS 0.000157682 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.07D-05 DEPred=-5.27D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 8.36D-02 DXNew= 5.6573D-01 2.5080D-01 Trust test= 1.15D+00 RLast= 8.36D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00262 0.00607 0.00652 0.01702 0.01709 Eigenvalues --- 0.03144 0.03194 0.03195 0.03207 0.03958 Eigenvalues --- 0.04049 0.04884 0.05394 0.09411 0.09467 Eigenvalues --- 0.12761 0.12940 0.14508 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16011 0.20718 0.21971 Eigenvalues --- 0.22001 0.22024 0.27758 0.30999 0.31480 Eigenvalues --- 0.34910 0.35186 0.35506 0.35532 0.36340 Eigenvalues --- 0.36635 0.36654 0.36713 0.36795 0.37467 Eigenvalues --- 0.62837 0.66169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.60971893D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18024 -0.18024 Iteration 1 RMS(Cart)= 0.01143482 RMS(Int)= 0.00002430 Iteration 2 RMS(Cart)= 0.00004783 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52076 -0.00022 -0.00042 -0.00011 -0.00053 2.52023 R2 2.05711 -0.00020 -0.00003 -0.00048 -0.00051 2.05660 R3 2.05469 -0.00026 -0.00015 -0.00065 -0.00080 2.05389 R4 2.06442 -0.00013 0.00014 -0.00026 -0.00013 2.06430 R5 2.84518 -0.00030 -0.00106 -0.00094 -0.00201 2.84317 R6 2.93160 -0.00023 -0.00129 -0.00072 -0.00201 2.92959 R7 2.07869 0.00002 0.00030 0.00016 0.00046 2.07915 R8 2.07270 -0.00001 0.00032 0.00006 0.00039 2.07309 R9 2.07334 -0.00009 0.00024 -0.00022 0.00002 2.07336 R10 2.08055 0.00010 0.00040 0.00042 0.00081 2.08136 R11 2.84416 -0.00029 -0.00107 -0.00088 -0.00195 2.84221 R12 2.52032 -0.00017 -0.00042 -0.00002 -0.00043 2.51989 R13 2.06088 -0.00021 0.00018 -0.00053 -0.00035 2.06053 R14 2.05483 -0.00026 -0.00014 -0.00064 -0.00078 2.05405 R15 2.05787 -0.00020 -0.00003 -0.00047 -0.00051 2.05736 A1 2.12247 -0.00002 -0.00028 -0.00012 -0.00041 2.12207 A2 2.12759 -0.00006 -0.00020 -0.00040 -0.00060 2.12698 A3 2.03311 0.00008 0.00049 0.00053 0.00102 2.03412 A4 2.07779 -0.00024 -0.00087 -0.00161 -0.00249 2.07530 A5 2.18976 0.00006 -0.00003 0.00040 0.00036 2.19012 A6 2.01562 0.00018 0.00091 0.00122 0.00212 2.01775 A7 1.97726 0.00046 0.00049 0.00310 0.00358 1.98085 A8 1.90301 -0.00012 0.00032 -0.00075 -0.00043 1.90258 A9 1.91978 -0.00017 0.00001 -0.00052 -0.00051 1.91927 A10 1.88237 -0.00012 -0.00045 -0.00061 -0.00106 1.88130 A11 1.90903 -0.00004 0.00025 0.00057 0.00082 1.90985 A12 1.86893 -0.00003 -0.00070 -0.00209 -0.00279 1.86614 A13 1.90516 -0.00015 -0.00022 -0.00096 -0.00118 1.90397 A14 1.88994 -0.00012 -0.00015 0.00020 0.00004 1.88998 A15 1.97653 0.00058 0.00060 0.00374 0.00434 1.98086 A16 1.86203 0.00000 -0.00070 -0.00208 -0.00278 1.85925 A17 1.91479 -0.00020 0.00074 -0.00154 -0.00081 1.91398 A18 1.91177 -0.00013 -0.00035 0.00032 -0.00004 1.91173 A19 2.17933 0.00015 0.00001 0.00086 0.00087 2.18021 A20 2.02097 0.00009 0.00082 0.00070 0.00152 2.02249 A21 2.08278 -0.00025 -0.00082 -0.00155 -0.00238 2.08041 A22 2.12712 -0.00003 -0.00013 -0.00018 -0.00032 2.12680 A23 2.12488 -0.00005 -0.00035 -0.00033 -0.00068 2.12420 A24 2.03117 0.00008 0.00048 0.00052 0.00100 2.03217 D1 -3.14066 0.00004 0.00020 0.00118 0.00138 -3.13929 D2 -0.00618 0.00004 0.00044 0.00158 0.00202 -0.00416 D3 0.00765 0.00000 0.00063 -0.00021 0.00042 0.00807 D4 -3.14105 0.00001 0.00087 0.00019 0.00106 -3.13999 D5 -2.06679 -0.00008 -0.00176 -0.00866 -0.01042 -2.07721 D6 2.12021 -0.00013 -0.00173 -0.00938 -0.01110 2.10911 D7 0.07570 0.00007 -0.00108 -0.00611 -0.00719 0.06851 D8 1.06792 -0.00007 -0.00153 -0.00829 -0.00981 1.05811 D9 -1.02826 -0.00013 -0.00150 -0.00900 -0.01049 -1.03876 D10 -3.07277 0.00007 -0.00085 -0.00573 -0.00658 -3.07935 D11 -2.98985 0.00009 -0.00381 0.01263 0.00882 -2.98102 D12 -0.96909 -0.00006 -0.00484 0.00976 0.00492 -0.96417 D13 1.15472 0.00006 -0.00501 0.01275 0.00775 1.16247 D14 -0.88194 0.00013 -0.00341 0.01322 0.00981 -0.87213 D15 1.13882 -0.00001 -0.00444 0.01035 0.00591 1.14472 D16 -3.02056 0.00011 -0.00460 0.01334 0.00874 -3.01182 D17 1.14491 0.00001 -0.00435 0.01071 0.00636 1.15127 D18 -3.11752 -0.00014 -0.00539 0.00784 0.00245 -3.11507 D19 -0.99371 -0.00001 -0.00555 0.01083 0.00528 -0.98843 D20 2.11756 0.00000 0.00139 0.00392 0.00531 2.12287 D21 -1.00872 -0.00001 0.00105 0.00336 0.00441 -1.00431 D22 -0.01570 -0.00006 0.00073 0.00369 0.00442 -0.01128 D23 3.14121 -0.00006 0.00038 0.00313 0.00352 -3.13846 D24 -2.05410 0.00015 0.00135 0.00691 0.00827 -2.04584 D25 1.10280 0.00014 0.00101 0.00636 0.00737 1.11017 D26 -3.13553 -0.00003 -0.00086 -0.00115 -0.00201 -3.13753 D27 0.01046 -0.00005 -0.00040 -0.00195 -0.00235 0.00811 D28 -0.00975 -0.00002 -0.00048 -0.00056 -0.00105 -0.01079 D29 3.13624 -0.00004 -0.00003 -0.00136 -0.00139 3.13485 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.037190 0.001800 NO RMS Displacement 0.011417 0.001200 NO Predicted change in Energy=-8.918633D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338438 -0.963954 -0.152465 2 6 0 -1.710649 0.126267 0.290161 3 1 0 -2.130581 -1.381777 -1.135641 4 1 0 -3.086466 -1.477928 0.445510 5 1 0 -1.951687 0.506979 1.285274 6 6 0 -0.666629 0.900933 -0.467175 7 6 0 0.708981 0.944889 0.246339 8 1 0 -1.012223 1.937616 -0.595163 9 1 0 -0.542986 0.479174 -1.472315 10 1 0 1.361605 1.655533 -0.276020 11 1 0 0.559132 1.344972 1.261514 12 6 0 1.384706 -0.396261 0.329009 13 6 0 2.588670 -0.676436 -0.171099 14 1 0 0.820102 -1.183640 0.829208 15 1 0 3.029045 -1.666531 -0.085930 16 1 0 3.184744 0.076676 -0.683744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333649 0.000000 3 H 1.088308 2.117416 0.000000 4 H 1.086872 2.119068 1.850134 0.000000 5 H 2.092920 1.092378 3.075749 2.435731 0.000000 6 C 2.524241 1.504541 2.792985 3.513913 2.208541 7 C 3.617940 2.554736 3.922546 4.507232 2.889689 8 H 3.220859 2.133677 3.544180 4.129337 2.542706 9 H 2.654858 2.143432 2.469200 3.738662 3.096693 10 H 4.535118 3.478212 4.707395 5.488581 3.838582 11 H 3.965651 2.753302 4.518414 4.682415 2.647075 12 C 3.796827 3.139390 3.933661 4.601626 3.586335 13 C 4.935524 4.397867 4.868180 5.764526 4.912874 14 H 3.314863 2.900195 3.550553 3.936382 3.278567 15 H 5.413678 5.081365 5.273019 6.141456 5.604644 16 H 5.645415 4.991575 5.530279 6.558970 5.517709 6 7 8 9 10 6 C 0.000000 7 C 1.550271 0.000000 8 H 1.100240 2.157818 0.000000 9 H 1.097030 2.176715 1.765399 0.000000 10 H 2.172486 1.097174 2.411738 2.538190 0.000000 11 H 2.165185 1.101408 2.503524 3.072147 1.761937 12 C 2.554329 1.504035 3.470784 2.779776 2.139265 13 C 3.629424 2.517177 4.469847 3.582718 2.637191 14 H 2.869917 2.209688 3.889536 3.149598 3.094457 15 H 4.516107 3.508934 5.438846 4.391528 3.721909 16 H 3.944537 2.783568 4.591893 3.831426 2.445990 11 12 13 14 15 11 H 0.000000 12 C 2.140801 0.000000 13 C 3.202732 1.333467 0.000000 14 H 2.578541 1.090387 2.094207 0.000000 15 H 4.121314 2.118870 1.086955 2.439281 0.000000 16 H 3.505202 2.118838 1.088709 3.077167 1.849431 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 2.342982 -0.953746 0.144087 2 6 0 1.709462 0.133257 -0.298288 3 1 0 2.141254 -1.369721 1.129321 4 1 0 3.089816 -1.466788 -0.456177 5 1 0 1.944437 0.512200 -1.295524 6 6 0 0.666547 0.906422 0.462099 7 6 0 -0.712625 0.944006 -0.244872 8 1 0 1.009322 1.944565 0.585764 9 1 0 0.549149 0.486845 1.468900 10 1 0 -1.365071 1.653836 0.278814 11 1 0 -0.568997 1.341967 -1.261779 12 6 0 -1.384298 -0.399573 -0.320848 13 6 0 -2.584902 -0.682429 0.185785 14 1 0 -0.819510 -1.186371 -0.821753 15 1 0 -3.022404 -1.674186 0.105276 16 1 0 -3.180987 0.070030 0.699376 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1002845 1.8577199 1.6115357 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 215.7000613662 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\cope rearrangement\6-31G\Gauche\KK_gauche_opt_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000572 -0.000222 -0.000230 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611327551 A.U. after 10 cycles NFock= 10 Conv=0.30D-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 -0.000079035 -0.000143809 -0.000136996 2 6 -0.000011048 -0.000010682 0.000237903 3 1 -0.000021537 -0.000031633 0.000017858 4 1 -0.000015685 -0.000004540 -0.000011121 5 1 0.000076206 0.000010434 -0.000041994 6 6 0.000053763 0.000199805 -0.000091732 7 6 -0.000043646 0.000283900 0.000029137 8 1 -0.000002361 -0.000055215 -0.000013717 9 1 -0.000013435 -0.000009429 0.000073343 10 1 0.000007107 -0.000050646 0.000010571 11 1 0.000028868 -0.000047246 -0.000067269 12 6 -0.000119873 -0.000160297 0.000059546 13 6 0.000172713 0.000024067 -0.000048623 14 1 -0.000057270 0.000019383 -0.000003118 15 1 0.000000604 0.000004144 -0.000007988 16 1 0.000024630 -0.000028235 -0.000005800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283900 RMS 0.000085115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246250 RMS 0.000059192 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 1 2 3 4 DE= -7.82D-06 DEPred=-8.92D-06 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-02 DXNew= 5.6573D-01 1.0769D-01 Trust test= 8.77D-01 RLast= 3.59D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00267 0.00515 0.00653 0.01696 0.01705 Eigenvalues --- 0.03127 0.03195 0.03197 0.03208 0.03969 Eigenvalues --- 0.04051 0.05146 0.05394 0.09445 0.09470 Eigenvalues --- 0.12763 0.12980 0.15504 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16101 0.21548 0.21973 Eigenvalues --- 0.22010 0.22189 0.27667 0.31468 0.31758 Eigenvalues --- 0.35009 0.35186 0.35506 0.35552 0.36356 Eigenvalues --- 0.36629 0.36652 0.36712 0.36795 0.37317 Eigenvalues --- 0.62853 0.68243 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.96894200D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84161 0.21274 -0.05435 Iteration 1 RMS(Cart)= 0.00402209 RMS(Int)= 0.00000645 Iteration 2 RMS(Cart)= 0.00001083 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52023 0.00025 -0.00004 0.00034 0.00029 2.52052 R2 2.05660 -0.00001 0.00007 -0.00013 -0.00006 2.05655 R3 2.05389 0.00001 0.00008 -0.00013 -0.00005 2.05384 R4 2.06430 -0.00005 0.00006 -0.00020 -0.00014 2.06416 R5 2.84317 0.00016 0.00000 0.00029 0.00029 2.84346 R6 2.92959 0.00000 -0.00007 -0.00004 -0.00011 2.92948 R7 2.07915 -0.00005 0.00002 -0.00011 -0.00009 2.07906 R8 2.07309 -0.00006 0.00004 -0.00017 -0.00013 2.07296 R9 2.07336 -0.00003 0.00007 -0.00015 -0.00009 2.07327 R10 2.08136 -0.00008 -0.00001 -0.00014 -0.00015 2.08121 R11 2.84221 0.00014 -0.00001 0.00025 0.00024 2.84245 R12 2.51989 0.00020 -0.00006 0.00030 0.00024 2.52013 R13 2.06053 0.00002 0.00011 -0.00011 0.00000 2.06053 R14 2.05405 0.00000 0.00008 -0.00015 -0.00007 2.05398 R15 2.05736 -0.00001 0.00007 -0.00012 -0.00005 2.05731 A1 2.12207 0.00004 -0.00002 0.00023 0.00021 2.12227 A2 2.12698 -0.00001 0.00003 -0.00011 -0.00008 2.12691 A3 2.03412 -0.00004 -0.00001 -0.00011 -0.00013 2.03399 A4 2.07530 0.00007 0.00013 0.00004 0.00018 2.07548 A5 2.19012 0.00000 -0.00007 0.00009 0.00002 2.19015 A6 2.01775 -0.00006 -0.00006 -0.00013 -0.00020 2.01755 A7 1.98085 -0.00007 -0.00042 0.00037 -0.00005 1.98080 A8 1.90258 0.00004 0.00017 0.00024 0.00040 1.90298 A9 1.91927 -0.00002 0.00008 -0.00065 -0.00056 1.91871 A10 1.88130 0.00003 0.00003 0.00032 0.00035 1.88165 A11 1.90985 0.00003 -0.00005 0.00002 -0.00003 1.90981 A12 1.86614 -0.00001 0.00023 -0.00031 -0.00008 1.86605 A13 1.90397 0.00008 0.00012 0.00044 0.00055 1.90453 A14 1.88998 0.00003 -0.00005 -0.00003 -0.00009 1.88989 A15 1.98086 -0.00012 -0.00050 0.00030 -0.00021 1.98065 A16 1.85925 -0.00001 0.00023 -0.00023 0.00000 1.85925 A17 1.91398 0.00003 0.00035 -0.00019 0.00016 1.91414 A18 1.91173 0.00001 -0.00010 -0.00031 -0.00041 1.91133 A19 2.18021 0.00003 -0.00014 0.00034 0.00020 2.18041 A20 2.02249 -0.00008 0.00001 -0.00028 -0.00027 2.02222 A21 2.08041 0.00004 0.00013 -0.00005 0.00008 2.08048 A22 2.12680 -0.00002 0.00001 -0.00014 -0.00013 2.12667 A23 2.12420 0.00005 0.00000 0.00022 0.00022 2.12442 A24 2.03217 -0.00003 -0.00001 -0.00007 -0.00008 2.03209 D1 -3.13929 0.00000 -0.00016 0.00029 0.00014 -3.13915 D2 -0.00416 0.00001 -0.00019 0.00076 0.00057 -0.00359 D3 0.00807 0.00001 0.00012 0.00003 0.00015 0.00822 D4 -3.13999 0.00002 0.00010 0.00049 0.00059 -3.13940 D5 -2.07721 0.00000 0.00112 -0.00386 -0.00274 -2.07994 D6 2.10911 -0.00003 0.00124 -0.00466 -0.00342 2.10568 D7 0.06851 -0.00003 0.00081 -0.00405 -0.00324 0.06528 D8 1.05811 0.00000 0.00109 -0.00341 -0.00231 1.05580 D9 -1.03876 -0.00002 0.00121 -0.00421 -0.00300 -1.04176 D10 -3.07935 -0.00002 0.00079 -0.00360 -0.00282 -3.08217 D11 -2.98102 -0.00006 -0.00255 -0.00310 -0.00564 -2.98667 D12 -0.96417 -0.00001 -0.00224 -0.00315 -0.00539 -0.96956 D13 1.16247 -0.00007 -0.00274 -0.00337 -0.00611 1.15636 D14 -0.87213 -0.00003 -0.00258 -0.00235 -0.00493 -0.87706 D15 1.14472 0.00002 -0.00227 -0.00240 -0.00468 1.14005 D16 -3.01182 -0.00004 -0.00277 -0.00262 -0.00540 -3.01722 D17 1.15127 0.00000 -0.00232 -0.00253 -0.00485 1.14641 D18 -3.11507 0.00004 -0.00201 -0.00259 -0.00460 -3.11967 D19 -0.98843 -0.00001 -0.00251 -0.00281 -0.00532 -0.99375 D20 2.12287 0.00005 -0.00042 0.00396 0.00354 2.12641 D21 -1.00431 0.00004 -0.00038 0.00350 0.00312 -1.00119 D22 -0.01128 0.00001 -0.00048 0.00333 0.00285 -0.00843 D23 -3.13846 0.00001 -0.00044 0.00287 0.00243 -3.13603 D24 -2.04584 0.00001 -0.00090 0.00389 0.00299 -2.04285 D25 1.11017 0.00000 -0.00086 0.00343 0.00257 1.11274 D26 -3.13753 0.00000 0.00006 -0.00033 -0.00027 -3.13780 D27 0.00811 0.00000 0.00025 -0.00058 -0.00033 0.00778 D28 -0.01079 0.00001 0.00002 0.00014 0.00016 -0.01063 D29 3.13485 0.00000 0.00021 -0.00011 0.00010 3.13495 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.011937 0.001800 NO RMS Displacement 0.004021 0.001200 NO Predicted change in Energy=-1.102716D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337821 -0.964701 -0.153901 2 6 0 -1.708684 0.123932 0.291181 3 1 0 -2.133158 -1.378703 -1.139328 4 1 0 -3.083907 -1.481075 0.444387 5 1 0 -1.946407 0.500662 1.288525 6 6 0 -0.667510 0.902248 -0.466629 7 6 0 0.709493 0.946762 0.244037 8 1 0 -1.015049 1.938525 -0.592203 9 1 0 -0.545412 0.482396 -1.472680 10 1 0 1.362168 1.655290 -0.281027 11 1 0 0.561894 1.349352 1.258466 12 6 0 1.383650 -0.395158 0.329281 13 6 0 2.587967 -0.677644 -0.169011 14 1 0 0.817516 -1.180933 0.830272 15 1 0 3.026909 -1.668143 -0.081626 16 1 0 3.185679 0.073701 -0.682282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333804 0.000000 3 H 1.088279 2.117651 0.000000 4 H 1.086846 2.119141 1.850015 0.000000 5 H 2.093105 1.092306 3.075932 2.435930 0.000000 6 C 2.524528 1.504692 2.793455 3.514137 2.208487 7 C 3.619139 2.554770 3.924557 4.508260 2.888557 8 H 3.220334 2.134067 3.543094 4.128965 2.544015 9 H 2.654430 2.143107 2.468958 3.738224 3.096348 10 H 4.535464 3.478881 4.707345 5.489134 3.839704 11 H 3.969631 2.755507 4.522722 4.686780 2.648160 12 C 3.795681 3.135831 3.936002 4.599080 3.579375 13 C 4.934168 4.394941 4.870525 5.761242 4.906461 14 H 3.312327 2.893956 3.553156 3.931933 3.267572 15 H 5.411135 5.077043 5.275301 6.136266 5.595972 16 H 5.645044 4.990485 5.532486 6.557013 5.514044 6 7 8 9 10 6 C 0.000000 7 C 1.550214 0.000000 8 H 1.100191 2.157993 0.000000 9 H 1.096961 2.176589 1.765251 0.000000 10 H 2.172812 1.097128 2.414169 2.536647 0.000000 11 H 2.165015 1.101332 2.501770 3.071954 1.761839 12 C 2.554211 1.504162 3.471162 2.781806 2.139457 13 C 3.630807 2.517532 4.472712 3.586545 2.637748 14 H 2.868257 2.209621 3.887511 3.150845 3.094478 15 H 4.517064 3.509160 5.441155 4.395603 3.722409 16 H 3.947158 2.784205 4.596934 3.835727 2.446962 11 12 13 14 15 11 H 0.000000 12 C 2.140557 0.000000 13 C 3.201777 1.333593 0.000000 14 H 2.578960 1.090386 2.094364 0.000000 15 H 4.120367 2.118876 1.086920 2.439334 0.000000 16 H 3.504003 2.119055 1.088681 3.077356 1.849329 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 2.342827 -0.953523 0.145417 2 6 0 1.707358 0.131191 -0.300240 3 1 0 2.144912 -1.364689 1.133406 4 1 0 3.087612 -1.469345 -0.454964 5 1 0 1.938405 0.505162 -1.300187 6 6 0 0.667378 0.908457 0.460284 7 6 0 -0.713529 0.945379 -0.243203 8 1 0 1.011785 1.946440 0.580266 9 1 0 0.552158 0.491817 1.468480 10 1 0 -1.365997 1.653428 0.282765 11 1 0 -0.572790 1.344820 -1.259850 12 6 0 -1.383215 -0.399286 -0.320015 13 6 0 -2.583829 -0.684344 0.185693 14 1 0 -0.816876 -1.184808 -0.821171 15 1 0 -3.019601 -1.676745 0.104219 16 1 0 -3.181554 0.066679 0.699420 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0910222 1.8590997 1.6120038 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 215.7045057403 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\cope rearrangement\6-31G\Gauche\KK_gauche_opt_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000448 -0.000171 -0.000115 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611328853 A.U. after 8 cycles NFock= 8 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 0.000007879 0.000019098 -0.000050761 2 6 -0.000062175 -0.000037379 0.000114945 3 1 -0.000003560 -0.000018128 -0.000001442 4 1 -0.000019825 -0.000013313 0.000009577 5 1 0.000032073 0.000008975 0.000005120 6 6 0.000067391 0.000065051 -0.000106560 7 6 -0.000054507 0.000149365 0.000064503 8 1 -0.000014804 -0.000028331 0.000010169 9 1 0.000004433 -0.000017811 0.000016273 10 1 -0.000008776 -0.000021604 -0.000013093 11 1 0.000015117 -0.000022437 -0.000011373 12 6 0.000026596 -0.000119484 -0.000014319 13 6 0.000014436 0.000047491 0.000004895 14 1 -0.000031733 0.000012211 -0.000012234 15 1 0.000012922 -0.000018375 0.000000517 16 1 0.000014534 -0.000005329 -0.000016218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149365 RMS 0.000044834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090763 RMS 0.000022038 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 1 2 3 4 5 DE= -1.30D-06 DEPred=-1.10D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.6573D-01 5.6375D-02 Trust test= 1.18D+00 RLast= 1.88D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00302 0.00413 0.00650 0.01691 0.01706 Eigenvalues --- 0.03121 0.03195 0.03197 0.03209 0.03968 Eigenvalues --- 0.04370 0.05094 0.05399 0.09413 0.09468 Eigenvalues --- 0.12876 0.13000 0.15132 0.15934 0.16000 Eigenvalues --- 0.16000 0.16007 0.16010 0.21373 0.21931 Eigenvalues --- 0.21973 0.22172 0.27480 0.30950 0.31491 Eigenvalues --- 0.34946 0.35189 0.35483 0.35561 0.36354 Eigenvalues --- 0.36641 0.36665 0.36717 0.36796 0.37535 Eigenvalues --- 0.62868 0.67647 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.47506246D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34268 -0.28361 -0.09557 0.03650 Iteration 1 RMS(Cart)= 0.00253117 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52052 0.00003 0.00015 -0.00008 0.00008 2.52060 R2 2.05655 0.00001 -0.00004 0.00004 0.00000 2.05655 R3 2.05384 0.00002 -0.00003 0.00008 0.00004 2.05388 R4 2.06416 0.00000 -0.00008 0.00005 -0.00003 2.06413 R5 2.84346 0.00009 0.00019 0.00011 0.00031 2.84376 R6 2.92948 0.00000 0.00011 -0.00029 -0.00018 2.92929 R7 2.07906 -0.00002 -0.00007 -0.00002 -0.00009 2.07897 R8 2.07296 -0.00001 -0.00009 0.00006 -0.00003 2.07293 R9 2.07327 -0.00001 -0.00008 0.00002 -0.00006 2.07322 R10 2.08121 -0.00002 -0.00008 0.00001 -0.00007 2.08114 R11 2.84245 0.00009 0.00018 0.00013 0.00032 2.84277 R12 2.52013 0.00003 0.00014 -0.00007 0.00007 2.52019 R13 2.06053 0.00000 -0.00006 0.00007 0.00001 2.06054 R14 2.05398 0.00002 -0.00004 0.00007 0.00003 2.05401 R15 2.05731 0.00001 -0.00004 0.00005 0.00000 2.05731 A1 2.12227 0.00002 0.00010 0.00005 0.00015 2.12242 A2 2.12691 0.00000 -0.00002 -0.00004 -0.00006 2.12684 A3 2.03399 -0.00001 -0.00008 0.00000 -0.00009 2.03391 A4 2.07548 0.00004 0.00009 0.00015 0.00024 2.07572 A5 2.19015 -0.00002 0.00004 -0.00018 -0.00014 2.19000 A6 2.01755 -0.00002 -0.00012 0.00003 -0.00009 2.01745 A7 1.98080 -0.00003 0.00009 -0.00027 -0.00017 1.98062 A8 1.90298 -0.00001 0.00005 -0.00020 -0.00015 1.90283 A9 1.91871 0.00001 -0.00022 0.00016 -0.00007 1.91864 A10 1.88165 0.00002 0.00015 -0.00001 0.00014 1.88179 A11 1.90981 0.00001 -0.00001 0.00016 0.00015 1.90996 A12 1.86605 0.00000 -0.00005 0.00017 0.00012 1.86618 A13 1.90453 0.00001 0.00017 -0.00001 0.00016 1.90469 A14 1.88989 0.00002 0.00000 0.00012 0.00013 1.89002 A15 1.98065 -0.00004 0.00006 -0.00030 -0.00024 1.98042 A16 1.85925 0.00000 -0.00002 0.00018 0.00016 1.85941 A17 1.91414 0.00000 -0.00014 0.00013 -0.00001 1.91413 A18 1.91133 0.00000 -0.00007 -0.00009 -0.00017 1.91116 A19 2.18041 0.00000 0.00012 -0.00005 0.00007 2.18047 A20 2.02222 -0.00003 -0.00017 -0.00007 -0.00024 2.02198 A21 2.08048 0.00003 0.00005 0.00012 0.00017 2.08066 A22 2.12667 -0.00001 -0.00004 -0.00009 -0.00012 2.12655 A23 2.12442 0.00002 0.00011 0.00009 0.00019 2.12462 A24 2.03209 -0.00001 -0.00007 0.00000 -0.00007 2.03202 D1 -3.13915 0.00000 0.00009 0.00008 0.00016 -3.13899 D2 -0.00359 0.00001 0.00023 0.00043 0.00066 -0.00293 D3 0.00822 0.00000 -0.00005 0.00014 0.00009 0.00831 D4 -3.13940 0.00001 0.00009 0.00049 0.00058 -3.13882 D5 -2.07994 -0.00001 -0.00120 -0.00225 -0.00345 -2.08339 D6 2.10568 -0.00001 -0.00148 -0.00193 -0.00341 2.10228 D7 0.06528 -0.00002 -0.00132 -0.00211 -0.00342 0.06185 D8 1.05580 -0.00001 -0.00106 -0.00190 -0.00297 1.05283 D9 -1.04176 -0.00001 -0.00135 -0.00158 -0.00293 -1.04469 D10 -3.08217 -0.00001 -0.00118 -0.00176 -0.00294 -3.08511 D11 -2.98667 0.00000 -0.00064 0.00102 0.00038 -2.98628 D12 -0.96956 0.00002 -0.00058 0.00130 0.00072 -0.96884 D13 1.15636 0.00001 -0.00062 0.00107 0.00044 1.15680 D14 -0.87706 -0.00002 -0.00042 0.00060 0.00018 -0.87688 D15 1.14005 0.00000 -0.00035 0.00087 0.00052 1.14056 D16 -3.01722 -0.00001 -0.00040 0.00064 0.00024 -3.01698 D17 1.14641 0.00000 -0.00041 0.00088 0.00048 1.14689 D18 -3.11967 0.00002 -0.00034 0.00116 0.00082 -3.11885 D19 -0.99375 0.00001 -0.00039 0.00093 0.00054 -0.99321 D20 2.12641 0.00001 0.00124 0.00231 0.00355 2.12996 D21 -1.00119 0.00001 0.00112 0.00201 0.00312 -0.99807 D22 -0.00843 0.00002 0.00109 0.00243 0.00352 -0.00491 D23 -3.13603 0.00002 0.00096 0.00213 0.00309 -3.13294 D24 -2.04285 0.00001 0.00124 0.00220 0.00344 -2.03941 D25 1.11274 0.00001 0.00111 0.00189 0.00301 1.11575 D26 -3.13780 -0.00001 -0.00004 -0.00044 -0.00048 -3.13828 D27 0.00778 -0.00001 -0.00017 -0.00035 -0.00053 0.00725 D28 -0.01063 0.00000 0.00009 -0.00013 -0.00004 -0.01067 D29 3.13495 0.00000 -0.00004 -0.00004 -0.00009 3.13486 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.008820 0.001800 NO RMS Displacement 0.002531 0.001200 NO Predicted change in Energy=-2.891795D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.339988 -0.963800 -0.153741 2 6 0 -1.708302 0.123149 0.291965 3 1 0 -2.137825 -1.376695 -1.140149 4 1 0 -3.085812 -1.479923 0.445130 5 1 0 -1.943382 0.498786 1.290328 6 6 0 -0.667687 0.901397 -0.467006 7 6 0 0.709534 0.946588 0.242980 8 1 0 -1.015711 1.937427 -0.592873 9 1 0 -0.546127 0.480945 -1.472856 10 1 0 1.361808 1.655201 -0.282407 11 1 0 0.562334 1.348985 1.257502 12 6 0 1.384081 -0.395340 0.327967 13 6 0 2.589863 -0.676668 -0.167522 14 1 0 0.816904 -1.181841 0.826647 15 1 0 3.028994 -1.667091 -0.080002 16 1 0 3.188644 0.075390 -0.678502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333844 0.000000 3 H 1.088279 2.117775 0.000000 4 H 1.086868 2.119158 1.849985 0.000000 5 H 2.093272 1.092288 3.076110 2.436143 0.000000 6 C 2.524616 1.504855 2.793587 3.514258 2.208555 7 C 3.620297 2.554679 3.926594 4.509265 2.887114 8 H 3.219266 2.134064 3.541477 4.128081 2.544938 9 H 2.654297 2.143191 2.468810 3.738138 3.096422 10 H 4.536410 3.478889 4.709092 5.489958 3.838630 11 H 3.970397 2.755126 4.524258 4.687391 2.646229 12 C 3.797878 3.135755 3.939828 4.601085 3.577375 13 C 4.938225 4.396028 4.877200 5.764881 4.904827 14 H 3.312803 2.892326 3.554810 3.932632 3.264764 15 H 5.415351 5.077922 5.282449 6.140167 5.594046 16 H 5.649873 4.992412 5.540121 6.561277 5.513008 6 7 8 9 10 6 C 0.000000 7 C 1.550116 0.000000 8 H 1.100146 2.157981 0.000000 9 H 1.096946 2.176603 1.765282 0.000000 10 H 2.172820 1.097099 2.414257 2.536979 0.000000 11 H 2.164997 1.101293 2.502074 3.071975 1.761888 12 C 2.554068 1.504329 3.471131 2.781464 2.139573 13 C 3.632026 2.517758 4.473765 3.588648 2.637978 14 H 2.866606 2.209617 3.886302 3.148083 3.094467 15 H 4.518003 3.509349 5.441987 4.397225 3.722646 16 H 3.949470 2.784619 4.599034 3.839790 2.447452 11 12 13 14 15 11 H 0.000000 12 C 2.140554 0.000000 13 C 3.200755 1.333629 0.000000 14 H 2.579830 1.090392 2.094506 0.000000 15 H 4.119471 2.118851 1.086938 2.439431 0.000000 16 H 3.502522 2.119202 1.088683 3.077541 1.849305 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 2.345270 -0.951951 0.145657 2 6 0 1.706953 0.130579 -0.301354 3 1 0 2.150068 -1.361287 1.134945 4 1 0 3.089837 -1.467813 -0.455001 5 1 0 1.935152 0.502733 -1.302614 6 6 0 0.667450 0.908125 0.459857 7 6 0 -0.713767 0.944872 -0.242816 8 1 0 1.012118 1.946036 0.579298 9 1 0 0.552983 0.491629 1.468183 10 1 0 -1.365934 1.653259 0.283009 11 1 0 -0.573637 1.343374 -1.259873 12 6 0 -1.383539 -0.400015 -0.318265 13 6 0 -2.585513 -0.683822 0.185002 14 1 0 -0.816020 -1.186500 -0.816579 15 1 0 -3.021257 -1.676310 0.104204 16 1 0 -3.184435 0.068153 0.695940 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1006685 1.8572173 1.6108930 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 215.6874629277 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\cope rearrangement\6-31G\Gauche\KK_gauche_opt_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000296 -0.000067 -0.000096 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611329283 A.U. after 8 cycles NFock= 8 Conv=0.38D-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 0.000013296 0.000036722 0.000011754 2 6 -0.000033130 -0.000032609 -0.000004832 3 1 0.000002318 -0.000002030 -0.000002764 4 1 -0.000006684 -0.000011406 0.000005924 5 1 0.000010345 0.000005896 0.000009525 6 6 0.000014735 0.000000021 -0.000019601 7 6 -0.000008920 0.000022297 0.000017085 8 1 -0.000018706 0.000002928 0.000001168 9 1 -0.000000485 -0.000004138 0.000003104 10 1 0.000004733 -0.000004287 -0.000003656 11 1 0.000005124 0.000000277 0.000004764 12 6 0.000049118 -0.000028349 -0.000018485 13 6 -0.000031440 0.000019303 0.000018514 14 1 -0.000010994 0.000003363 -0.000007416 15 1 0.000008480 -0.000011004 -0.000007066 16 1 0.000002211 0.000003014 -0.000008018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049118 RMS 0.000015836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027115 RMS 0.000008190 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 1 2 3 4 5 6 DE= -4.30D-07 DEPred=-2.89D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.14D-02 DXMaxT set to 3.36D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00261 0.00350 0.00649 0.01701 0.01711 Eigenvalues --- 0.03131 0.03195 0.03197 0.03211 0.03972 Eigenvalues --- 0.04363 0.05018 0.05401 0.09363 0.09471 Eigenvalues --- 0.12786 0.13013 0.14777 0.15992 0.16000 Eigenvalues --- 0.16002 0.16006 0.16133 0.21367 0.21956 Eigenvalues --- 0.21976 0.22174 0.27883 0.30545 0.31480 Eigenvalues --- 0.35084 0.35221 0.35503 0.35580 0.36379 Eigenvalues --- 0.36640 0.36667 0.36721 0.36797 0.38121 Eigenvalues --- 0.62866 0.69528 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.26714063D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36381 -0.40454 0.05046 -0.01497 0.00524 Iteration 1 RMS(Cart)= 0.00114898 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52060 -0.00003 0.00002 -0.00006 -0.00004 2.52056 R2 2.05655 0.00001 0.00000 0.00001 0.00001 2.05656 R3 2.05388 0.00001 0.00001 0.00002 0.00004 2.05392 R4 2.06413 0.00001 -0.00001 0.00002 0.00001 2.06414 R5 2.84376 0.00002 0.00011 -0.00002 0.00009 2.84385 R6 2.92929 0.00002 -0.00004 0.00007 0.00003 2.92932 R7 2.07897 0.00001 -0.00003 0.00005 0.00002 2.07900 R8 2.07293 0.00000 -0.00001 0.00000 -0.00001 2.07292 R9 2.07322 0.00000 -0.00002 0.00002 0.00000 2.07321 R10 2.08114 0.00000 -0.00002 0.00003 0.00000 2.08115 R11 2.84277 0.00002 0.00012 -0.00001 0.00011 2.84288 R12 2.52019 -0.00003 0.00002 -0.00007 -0.00004 2.52015 R13 2.06054 0.00000 0.00000 0.00001 0.00001 2.06055 R14 2.05401 0.00001 0.00001 0.00003 0.00004 2.05405 R15 2.05731 0.00001 0.00000 0.00001 0.00001 2.05732 A1 2.12242 -0.00001 0.00005 -0.00007 -0.00002 2.12240 A2 2.12684 0.00001 -0.00002 0.00007 0.00005 2.12689 A3 2.03391 0.00000 -0.00003 0.00000 -0.00003 2.03388 A4 2.07572 0.00001 0.00008 0.00002 0.00010 2.07582 A5 2.19000 0.00000 -0.00005 0.00004 -0.00001 2.18999 A6 2.01745 -0.00001 -0.00003 -0.00006 -0.00009 2.01736 A7 1.98062 0.00000 -0.00004 0.00000 -0.00004 1.98058 A8 1.90283 -0.00001 -0.00009 -0.00007 -0.00016 1.90267 A9 1.91864 0.00000 -0.00001 -0.00002 -0.00002 1.91862 A10 1.88179 0.00001 0.00004 0.00011 0.00015 1.88195 A11 1.90996 0.00000 0.00006 0.00000 0.00005 1.91002 A12 1.86618 0.00000 0.00004 -0.00002 0.00002 1.86620 A13 1.90469 0.00001 0.00003 0.00009 0.00012 1.90481 A14 1.89002 0.00000 0.00006 -0.00001 0.00005 1.89007 A15 1.98042 -0.00001 -0.00005 -0.00002 -0.00008 1.98034 A16 1.85941 0.00000 0.00005 -0.00002 0.00003 1.85943 A17 1.91413 -0.00001 -0.00004 -0.00004 -0.00008 1.91405 A18 1.91116 0.00000 -0.00003 0.00001 -0.00003 1.91113 A19 2.18047 0.00000 0.00002 0.00000 0.00002 2.18050 A20 2.02198 -0.00001 -0.00008 -0.00003 -0.00012 2.02186 A21 2.08066 0.00001 0.00006 0.00003 0.00009 2.08075 A22 2.12655 0.00000 -0.00004 0.00005 0.00001 2.12656 A23 2.12462 0.00000 0.00007 -0.00004 0.00002 2.12464 A24 2.03202 0.00000 -0.00003 -0.00001 -0.00003 2.03199 D1 -3.13899 0.00000 0.00006 0.00007 0.00014 -3.13885 D2 -0.00293 0.00000 0.00022 -0.00006 0.00017 -0.00276 D3 0.00831 0.00000 0.00001 0.00000 0.00001 0.00832 D4 -3.13882 0.00000 0.00017 -0.00013 0.00004 -3.13878 D5 -2.08339 0.00000 -0.00119 0.00004 -0.00115 -2.08454 D6 2.10228 -0.00001 -0.00116 -0.00005 -0.00120 2.10108 D7 0.06185 0.00000 -0.00115 0.00003 -0.00113 0.06073 D8 1.05283 0.00000 -0.00104 -0.00008 -0.00112 1.05171 D9 -1.04469 -0.00001 -0.00100 -0.00017 -0.00117 -1.04586 D10 -3.08511 0.00000 -0.00100 -0.00010 -0.00110 -3.08621 D11 -2.98628 0.00000 0.00057 -0.00001 0.00055 -2.98573 D12 -0.96884 0.00001 0.00067 0.00001 0.00068 -0.96817 D13 1.15680 0.00001 0.00063 -0.00001 0.00063 1.15743 D14 -0.87688 -0.00001 0.00046 -0.00003 0.00043 -0.87645 D15 1.14056 0.00000 0.00056 -0.00001 0.00055 1.14112 D16 -3.01698 0.00000 0.00053 -0.00002 0.00050 -3.01648 D17 1.14689 0.00000 0.00056 0.00001 0.00057 1.14746 D18 -3.11885 0.00000 0.00066 0.00003 0.00069 -3.11816 D19 -0.99321 0.00001 0.00063 0.00002 0.00065 -0.99256 D20 2.12996 0.00000 0.00116 0.00036 0.00152 2.13149 D21 -0.99807 0.00001 0.00102 0.00053 0.00155 -0.99652 D22 -0.00491 0.00000 0.00119 0.00029 0.00148 -0.00343 D23 -3.13294 0.00000 0.00105 0.00046 0.00151 -3.13143 D24 -2.03941 0.00000 0.00117 0.00034 0.00151 -2.03789 D25 1.11575 0.00001 0.00103 0.00051 0.00154 1.11729 D26 -3.13828 0.00000 -0.00016 0.00020 0.00004 -3.13823 D27 0.00725 0.00000 -0.00019 0.00008 -0.00011 0.00714 D28 -0.01067 0.00000 -0.00002 0.00003 0.00001 -0.01065 D29 3.13486 0.00000 -0.00005 -0.00009 -0.00014 3.13472 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003893 0.001800 NO RMS Displacement 0.001149 0.001200 YES Predicted change in Energy=-4.505693D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340983 -0.963345 -0.153476 2 6 0 -1.708336 0.123029 0.292204 3 1 0 -2.139633 -1.376050 -1.140135 4 1 0 -3.086746 -1.479275 0.445671 5 1 0 -1.942437 0.498522 1.290857 6 6 0 -0.667749 0.900955 -0.467229 7 6 0 0.709541 0.946358 0.242639 8 1 0 -1.015929 1.936902 -0.593448 9 1 0 -0.546350 0.480083 -1.472918 10 1 0 1.361721 1.655124 -0.282656 11 1 0 0.562388 1.348511 1.257267 12 6 0 1.384345 -0.395525 0.327304 13 6 0 2.590793 -0.676142 -0.166903 14 1 0 0.816637 -1.182532 0.824587 15 1 0 3.030046 -1.666563 -0.079723 16 1 0 3.190019 0.076456 -0.676577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333822 0.000000 3 H 1.088285 2.117747 0.000000 4 H 1.086887 2.119184 1.849989 0.000000 5 H 2.093321 1.092293 3.076139 2.436280 0.000000 6 C 2.524632 1.504902 2.793564 3.514317 2.208540 7 C 3.620713 2.554693 3.927269 4.509624 2.886573 8 H 3.218815 2.133996 3.540795 4.127749 2.545184 9 H 2.654264 2.143212 2.468710 3.738138 3.096426 10 H 4.536858 3.478941 4.709859 5.490334 3.838116 11 H 3.970445 2.754876 4.524566 4.687349 2.645328 12 C 3.798899 3.136050 3.941222 4.602084 3.577042 13 C 4.940149 4.396813 4.879957 5.766690 4.904597 14 H 3.312886 2.891956 3.554872 3.932941 3.264328 15 H 5.417371 5.078704 5.285305 6.142170 5.593896 16 H 5.652150 4.993455 5.543451 6.563346 5.512807 6 7 8 9 10 6 C 0.000000 7 C 1.550129 0.000000 8 H 1.100158 2.158116 0.000000 9 H 1.096942 2.176652 1.765303 0.000000 10 H 2.172921 1.097098 2.414376 2.537357 0.000000 11 H 2.165048 1.101295 2.502486 3.072032 1.761905 12 C 2.554062 1.504387 3.471212 2.781199 2.139561 13 C 3.632564 2.517805 4.474191 3.589456 2.637956 14 H 2.865852 2.209594 3.885870 3.146514 3.094413 15 H 4.518407 3.509419 5.442315 4.397692 3.722646 16 H 3.950442 2.784683 4.599801 3.841552 2.447455 11 12 13 14 15 11 H 0.000000 12 C 2.140586 0.000000 13 C 3.200298 1.333605 0.000000 14 H 2.580317 1.090396 2.094544 0.000000 15 H 4.119169 2.118854 1.086959 2.439517 0.000000 16 H 3.501759 2.119198 1.088689 3.077578 1.849309 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 2.346339 -0.951295 0.145621 2 6 0 1.706984 0.130479 -0.301674 3 1 0 2.151994 -1.360150 1.135283 4 1 0 3.090866 -1.467099 -0.455170 5 1 0 1.934161 0.502193 -1.303334 6 6 0 0.667475 0.907867 0.459784 7 6 0 -0.713825 0.944522 -0.242760 8 1 0 1.012236 1.945756 0.579255 9 1 0 0.553215 0.491250 1.468077 10 1 0 -1.365937 1.653179 0.282768 11 1 0 -0.573787 1.342480 -1.260045 12 6 0 -1.383767 -0.400385 -0.317464 13 6 0 -2.586388 -0.683417 0.184628 14 1 0 -0.815663 -1.187482 -0.814154 15 1 0 -3.022188 -1.675957 0.104479 16 1 0 -3.185805 0.069205 0.694041 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057678 1.8562647 1.6103308 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 215.6792852923 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\cope rearrangement\6-31G\Gauche\KK_gauche_opt_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000110 -0.000017 -0.000030 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611329339 A.U. after 7 cycles NFock= 7 Conv=0.46D-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 0.000001433 0.000003203 0.000012839 2 6 0.000003035 -0.000007601 -0.000006228 3 1 -0.000000499 0.000000664 -0.000001095 4 1 0.000000400 -0.000001346 0.000000345 5 1 0.000000182 0.000002521 0.000004717 6 6 0.000000003 -0.000005309 0.000006142 7 6 -0.000000713 -0.000005968 0.000001747 8 1 -0.000000391 0.000002858 0.000001934 9 1 -0.000000475 0.000002090 -0.000001939 10 1 -0.000001533 0.000002440 -0.000001351 11 1 0.000000170 0.000003765 0.000002082 12 6 0.000002922 0.000000171 -0.000010608 13 6 -0.000007580 -0.000001398 0.000000077 14 1 -0.000000235 -0.000000482 -0.000000869 15 1 0.000002985 0.000001836 -0.000003847 16 1 0.000000296 0.000002556 -0.000003947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012839 RMS 0.000003820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005684 RMS 0.000002112 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 1 2 3 4 5 6 7 DE= -5.62D-08 DEPred=-4.51D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 5.01D-03 DXMaxT set to 3.36D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00256 0.00325 0.00644 0.01702 0.01721 Eigenvalues --- 0.03128 0.03195 0.03202 0.03239 0.03977 Eigenvalues --- 0.04290 0.05054 0.05396 0.09450 0.09542 Eigenvalues --- 0.12598 0.13024 0.14649 0.15996 0.16000 Eigenvalues --- 0.16005 0.16011 0.16093 0.21340 0.21972 Eigenvalues --- 0.21977 0.22210 0.28136 0.31077 0.31476 Eigenvalues --- 0.35062 0.35215 0.35512 0.35604 0.36389 Eigenvalues --- 0.36640 0.36663 0.36760 0.36796 0.37845 Eigenvalues --- 0.62865 0.68726 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.97374 0.06356 -0.06091 0.02180 0.00181 Iteration 1 RMS(Cart)= 0.00013327 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52056 -0.00001 0.00000 -0.00001 -0.00001 2.52055 R2 2.05656 0.00000 0.00000 0.00000 0.00001 2.05657 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.06414 0.00000 0.00000 0.00001 0.00001 2.06414 R5 2.84385 0.00000 0.00001 -0.00001 0.00000 2.84385 R6 2.92932 -0.00001 0.00000 -0.00001 -0.00002 2.92930 R7 2.07900 0.00000 0.00000 0.00001 0.00001 2.07900 R8 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 R9 2.07321 0.00000 0.00000 0.00000 0.00000 2.07322 R10 2.08115 0.00000 0.00000 0.00001 0.00001 2.08115 R11 2.84288 0.00000 0.00001 -0.00001 0.00000 2.84288 R12 2.52015 0.00000 0.00000 -0.00001 -0.00001 2.52014 R13 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R14 2.05405 0.00000 0.00000 0.00000 0.00000 2.05406 R15 2.05732 0.00000 0.00000 0.00000 0.00000 2.05733 A1 2.12240 0.00000 0.00000 -0.00002 -0.00002 2.12238 A2 2.12689 0.00000 0.00000 0.00002 0.00002 2.12692 A3 2.03388 0.00000 0.00000 0.00000 -0.00001 2.03387 A4 2.07582 0.00000 0.00001 0.00000 0.00001 2.07583 A5 2.18999 0.00000 -0.00001 0.00002 0.00002 2.19001 A6 2.01736 0.00000 0.00000 -0.00002 -0.00002 2.01734 A7 1.98058 0.00000 -0.00001 -0.00001 -0.00002 1.98057 A8 1.90267 0.00000 -0.00001 0.00001 0.00000 1.90267 A9 1.91862 0.00000 0.00001 0.00002 0.00003 1.91865 A10 1.88195 0.00000 -0.00001 0.00000 -0.00001 1.88194 A11 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A12 1.86620 0.00000 0.00001 -0.00002 -0.00001 1.86619 A13 1.90481 0.00000 -0.00001 0.00000 0.00000 1.90480 A14 1.89007 0.00000 0.00001 -0.00001 0.00000 1.89007 A15 1.98034 0.00000 -0.00001 -0.00001 -0.00002 1.98032 A16 1.85943 0.00000 0.00001 -0.00002 -0.00001 1.85942 A17 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A18 1.91113 0.00000 0.00000 0.00003 0.00004 1.91117 A19 2.18050 0.00000 0.00000 0.00000 0.00000 2.18050 A20 2.02186 0.00000 0.00000 -0.00001 -0.00001 2.02185 A21 2.08075 0.00000 0.00001 0.00001 0.00001 2.08076 A22 2.12656 0.00000 0.00000 0.00002 0.00002 2.12658 A23 2.12464 0.00000 0.00000 -0.00001 -0.00001 2.12463 A24 2.03199 0.00000 0.00000 -0.00001 -0.00001 2.03197 D1 -3.13885 0.00000 0.00000 -0.00004 -0.00005 -3.13890 D2 -0.00276 0.00000 0.00000 -0.00001 0.00000 -0.00277 D3 0.00832 0.00000 0.00000 0.00001 0.00001 0.00832 D4 -3.13878 0.00000 0.00000 0.00004 0.00005 -3.13873 D5 -2.08454 0.00000 -0.00001 0.00005 0.00004 -2.08450 D6 2.10108 0.00000 0.00001 0.00005 0.00005 2.10113 D7 0.06073 0.00000 -0.00001 0.00005 0.00005 0.06077 D8 1.05171 0.00000 -0.00001 0.00009 0.00008 1.05179 D9 -1.04586 0.00000 0.00001 0.00009 0.00010 -1.04576 D10 -3.08621 0.00000 0.00000 0.00009 0.00009 -3.08612 D11 -2.98573 0.00000 0.00012 0.00001 0.00013 -2.98560 D12 -0.96817 0.00000 0.00013 -0.00001 0.00011 -0.96805 D13 1.15743 0.00000 0.00013 0.00001 0.00014 1.15757 D14 -0.87645 0.00000 0.00009 0.00002 0.00012 -0.87633 D15 1.14112 0.00000 0.00010 0.00000 0.00010 1.14122 D16 -3.01648 0.00000 0.00011 0.00002 0.00013 -3.01635 D17 1.14746 0.00000 0.00011 0.00000 0.00010 1.14757 D18 -3.11816 0.00000 0.00012 -0.00003 0.00009 -3.11807 D19 -0.99256 0.00000 0.00012 0.00000 0.00012 -0.99245 D20 2.13149 0.00000 0.00000 0.00016 0.00016 2.13164 D21 -0.99652 0.00000 -0.00001 0.00010 0.00009 -0.99643 D22 -0.00343 0.00000 0.00002 0.00016 0.00017 -0.00325 D23 -3.13143 0.00000 0.00001 0.00010 0.00011 -3.13132 D24 -2.03789 0.00000 0.00000 0.00016 0.00016 -2.03773 D25 1.11729 0.00000 0.00000 0.00010 0.00010 1.11739 D26 -3.13823 0.00000 -0.00001 -0.00007 -0.00007 -3.13831 D27 0.00714 0.00000 0.00000 -0.00002 -0.00002 0.00712 D28 -0.01065 0.00000 0.00000 -0.00001 -0.00001 -0.01066 D29 3.13472 0.00000 0.00000 0.00004 0.00004 3.13477 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000535 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-1.499859D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3338 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0923 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5049 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5501 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1002 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0969 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0971 -DE/DX = 0.0 ! ! R10 R(7,11) 1.1013 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5044 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3336 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0904 -DE/DX = 0.0 ! ! R14 R(13,15) 1.087 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.6045 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.862 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.5327 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.9358 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.4772 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.5864 -DE/DX = 0.0 ! ! A7 A(2,6,7) 113.4789 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.0151 -DE/DX = 0.0 ! ! A9 A(2,6,9) 109.9287 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.8275 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.436 -DE/DX = 0.0 ! ! A12 A(8,6,9) 106.9253 -DE/DX = 0.0 ! ! A13 A(6,7,10) 109.1374 -DE/DX = 0.0 ! ! A14 A(6,7,11) 108.2932 -DE/DX = 0.0 ! ! A15 A(6,7,12) 113.465 -DE/DX = 0.0 ! ! A16 A(10,7,11) 106.5377 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.6667 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.4999 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.9334 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.8442 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.218 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8428 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.7327 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4242 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -179.8428 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -0.1583 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.4764 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -179.839 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -119.4352 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 120.3828 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) 3.4793 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) 60.2587 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) -59.9233 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) -176.8268 -DE/DX = 0.0 ! ! D11 D(2,6,7,10) -171.0698 -DE/DX = 0.0 ! ! D12 D(2,6,7,11) -55.4719 -DE/DX = 0.0 ! ! D13 D(2,6,7,12) 66.3157 -DE/DX = 0.0 ! ! D14 D(8,6,7,10) -50.2167 -DE/DX = 0.0 ! ! D15 D(8,6,7,11) 65.3812 -DE/DX = 0.0 ! ! D16 D(8,6,7,12) -172.8313 -DE/DX = 0.0 ! ! D17 D(9,6,7,10) 65.7449 -DE/DX = 0.0 ! ! D18 D(9,6,7,11) -178.6572 -DE/DX = 0.0 ! ! D19 D(9,6,7,12) -56.8697 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) 122.1251 -DE/DX = 0.0 ! ! D21 D(6,7,12,14) -57.0964 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) -0.1965 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) -179.418 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) -116.7627 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) 64.0158 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) -179.8076 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) 0.4093 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.6104 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.6065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340983 -0.963345 -0.153476 2 6 0 -1.708336 0.123029 0.292204 3 1 0 -2.139633 -1.376050 -1.140135 4 1 0 -3.086746 -1.479275 0.445671 5 1 0 -1.942437 0.498522 1.290857 6 6 0 -0.667749 0.900955 -0.467229 7 6 0 0.709541 0.946358 0.242639 8 1 0 -1.015929 1.936902 -0.593448 9 1 0 -0.546350 0.480083 -1.472918 10 1 0 1.361721 1.655124 -0.282656 11 1 0 0.562388 1.348511 1.257267 12 6 0 1.384345 -0.395525 0.327304 13 6 0 2.590793 -0.676142 -0.166903 14 1 0 0.816637 -1.182532 0.824587 15 1 0 3.030046 -1.666563 -0.079723 16 1 0 3.190019 0.076456 -0.676577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333822 0.000000 3 H 1.088285 2.117747 0.000000 4 H 1.086887 2.119184 1.849989 0.000000 5 H 2.093321 1.092293 3.076139 2.436280 0.000000 6 C 2.524632 1.504902 2.793564 3.514317 2.208540 7 C 3.620713 2.554693 3.927269 4.509624 2.886573 8 H 3.218815 2.133996 3.540795 4.127749 2.545184 9 H 2.654264 2.143212 2.468710 3.738138 3.096426 10 H 4.536858 3.478941 4.709859 5.490334 3.838116 11 H 3.970445 2.754876 4.524566 4.687349 2.645328 12 C 3.798899 3.136050 3.941222 4.602084 3.577042 13 C 4.940149 4.396813 4.879957 5.766690 4.904597 14 H 3.312886 2.891956 3.554872 3.932941 3.264328 15 H 5.417371 5.078704 5.285305 6.142170 5.593896 16 H 5.652150 4.993455 5.543451 6.563346 5.512807 6 7 8 9 10 6 C 0.000000 7 C 1.550129 0.000000 8 H 1.100158 2.158116 0.000000 9 H 1.096942 2.176652 1.765303 0.000000 10 H 2.172921 1.097098 2.414376 2.537357 0.000000 11 H 2.165048 1.101295 2.502486 3.072032 1.761905 12 C 2.554062 1.504387 3.471212 2.781199 2.139561 13 C 3.632564 2.517805 4.474191 3.589456 2.637956 14 H 2.865852 2.209594 3.885870 3.146514 3.094413 15 H 4.518407 3.509419 5.442315 4.397692 3.722646 16 H 3.950442 2.784683 4.599801 3.841552 2.447455 11 12 13 14 15 11 H 0.000000 12 C 2.140586 0.000000 13 C 3.200298 1.333605 0.000000 14 H 2.580317 1.090396 2.094544 0.000000 15 H 4.119169 2.118854 1.086959 2.439517 0.000000 16 H 3.501759 2.119198 1.088689 3.077578 1.849309 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 2.346339 -0.951295 0.145621 2 6 0 1.706984 0.130479 -0.301674 3 1 0 2.151994 -1.360150 1.135283 4 1 0 3.090866 -1.467099 -0.455170 5 1 0 1.934161 0.502193 -1.303334 6 6 0 0.667475 0.907867 0.459784 7 6 0 -0.713825 0.944522 -0.242760 8 1 0 1.012236 1.945756 0.579255 9 1 0 0.553215 0.491250 1.468077 10 1 0 -1.365937 1.653179 0.282768 11 1 0 -0.573787 1.342480 -1.260045 12 6 0 -1.383767 -0.400385 -0.317464 13 6 0 -2.586388 -0.683417 0.184628 14 1 0 -0.815663 -1.187482 -0.814154 15 1 0 -3.022188 -1.675957 0.104479 16 1 0 -3.185805 0.069205 0.694041 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057678 1.8562647 1.6103308 ********************************************************************** 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 -- -10.18778 -10.18756 -10.18744 -10.18300 -10.17670 Alpha occ. eigenvalues -- -10.17336 -0.80866 -0.76469 -0.70974 -0.62993 Alpha occ. eigenvalues -- -0.55951 -0.54247 -0.47015 -0.45620 -0.42918 Alpha occ. eigenvalues -- -0.42693 -0.39005 -0.36727 -0.36042 -0.33537 Alpha occ. eigenvalues -- -0.32803 -0.25785 -0.24531 Alpha virt. eigenvalues -- 0.01897 0.02874 0.11466 0.12530 0.13009 Alpha virt. eigenvalues -- 0.13418 0.15068 0.17380 0.18028 0.18907 Alpha virt. eigenvalues -- 0.19362 0.20125 0.23669 0.29428 0.31094 Alpha virt. eigenvalues -- 0.37093 0.37666 0.49247 0.49560 0.52631 Alpha virt. eigenvalues -- 0.53910 0.55685 0.57958 0.61595 0.62900 Alpha virt. eigenvalues -- 0.63980 0.66328 0.67688 0.68830 0.70119 Alpha virt. eigenvalues -- 0.72195 0.76130 0.83431 0.84660 0.85765 Alpha virt. eigenvalues -- 0.86510 0.88743 0.89644 0.92161 0.92667 Alpha virt. eigenvalues -- 0.93610 0.96695 0.97784 1.00044 1.07854 Alpha virt. eigenvalues -- 1.14002 1.15091 1.23569 1.27753 1.38527 Alpha virt. eigenvalues -- 1.42077 1.47740 1.51559 1.57193 1.63024 Alpha virt. eigenvalues -- 1.68434 1.71001 1.80591 1.84180 1.87285 Alpha virt. eigenvalues -- 1.89312 1.94669 1.98398 1.98788 2.05190 Alpha virt. eigenvalues -- 2.09375 2.17600 2.19312 2.23506 2.24568 Alpha virt. eigenvalues -- 2.33399 2.36190 2.43007 2.48729 2.50197 Alpha virt. eigenvalues -- 2.57097 2.61792 2.77960 2.79474 2.87493 Alpha virt. eigenvalues -- 2.89327 4.10884 4.13186 4.18459 4.33352 Alpha virt. eigenvalues -- 4.42184 4.50172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007558 0.684269 0.369255 0.364646 -0.047392 -0.035079 2 C 0.684269 4.767296 -0.034785 -0.024837 0.366366 0.402617 3 H 0.369255 -0.034785 0.570651 -0.043572 0.006123 -0.012320 4 H 0.364646 -0.024837 -0.043572 0.568992 -0.008274 0.005031 5 H -0.047392 0.366366 0.006123 -0.008274 0.612346 -0.058211 6 C -0.035079 0.402617 -0.012320 0.005031 -0.058211 5.052026 7 C -0.001487 -0.046794 0.000224 -0.000124 -0.001344 0.344350 8 H 0.000964 -0.034318 0.000149 -0.000211 -0.002071 0.359605 9 H -0.006400 -0.039244 0.006851 0.000060 0.005396 0.365763 10 H -0.000091 0.004308 -0.000008 0.000003 -0.000071 -0.029086 11 H 0.000216 -0.005499 0.000022 0.000004 0.004442 -0.045820 12 C 0.000576 -0.003544 0.000022 -0.000029 -0.000439 -0.046181 13 C 0.000122 0.000197 -0.000009 0.000001 -0.000007 -0.000981 14 H 0.002269 0.008092 0.000054 0.000036 0.000132 -0.003506 15 H 0.000002 0.000002 0.000000 0.000000 0.000000 -0.000119 16 H -0.000001 0.000009 0.000000 0.000000 0.000000 0.000134 7 8 9 10 11 12 1 C -0.001487 0.000964 -0.006400 -0.000091 0.000216 0.000576 2 C -0.046794 -0.034318 -0.039244 0.004308 -0.005499 -0.003544 3 H 0.000224 0.000149 0.006851 -0.000008 0.000022 0.000022 4 H -0.000124 -0.000211 0.000060 0.000003 0.000004 -0.000029 5 H -0.001344 -0.002071 0.005396 -0.000071 0.004442 -0.000439 6 C 0.344350 0.359605 0.365763 -0.029086 -0.045820 -0.046181 7 C 5.066794 -0.037634 -0.036372 0.363186 0.365010 0.395991 8 H -0.037634 0.604318 -0.033752 -0.003733 -0.002237 0.005399 9 H -0.036372 -0.033752 0.589717 -0.002256 0.005776 -0.002275 10 H 0.363186 -0.003733 -0.002256 0.596557 -0.034637 -0.039719 11 H 0.365010 -0.002237 0.005776 -0.034637 0.606817 -0.036259 12 C 0.395991 0.005399 -0.002275 -0.039719 -0.036259 4.771146 13 C -0.034875 -0.000035 0.001506 -0.006152 0.000224 0.685401 14 H -0.058080 0.000061 0.000036 0.005396 -0.001114 0.366789 15 H 0.005046 0.000003 -0.000046 0.000048 -0.000217 -0.026045 16 H -0.012368 -0.000015 0.000049 0.007215 0.000193 -0.034917 13 14 15 16 1 C 0.000122 0.002269 0.000002 -0.000001 2 C 0.000197 0.008092 0.000002 0.000009 3 H -0.000009 0.000054 0.000000 0.000000 4 H 0.000001 0.000036 0.000000 0.000000 5 H -0.000007 0.000132 0.000000 0.000000 6 C -0.000981 -0.003506 -0.000119 0.000134 7 C -0.034875 -0.058080 0.005046 -0.012368 8 H -0.000035 0.000061 0.000003 -0.000015 9 H 0.001506 0.000036 -0.000046 0.000049 10 H -0.006152 0.005396 0.000048 0.007215 11 H 0.000224 -0.001114 -0.000217 0.000193 12 C 0.685401 0.366789 -0.026045 -0.034917 13 C 5.009171 -0.045464 0.366551 0.367732 14 H -0.045464 0.593643 -0.007781 0.005910 15 H 0.366551 -0.007781 0.569431 -0.044167 16 H 0.367732 0.005910 -0.044167 0.577877 Mulliken charges: 1 1 C -0.339426 2 C -0.044135 3 H 0.137343 4 H 0.138275 5 H 0.123005 6 C -0.298223 7 C -0.311522 8 H 0.143505 9 H 0.145189 10 H 0.139041 11 H 0.143079 12 C -0.035918 13 C -0.343382 14 H 0.133529 15 H 0.137291 16 H 0.132350 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063808 2 C 0.078871 6 C -0.009529 7 C -0.029403 12 C 0.097611 13 C -0.073742 Electronic spatial extent (au): = 790.1882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1513 Y= 0.3577 Z= -0.0770 Tot= 0.3959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1585 YY= -36.8591 ZZ= -38.0933 XY= -0.6751 XZ= -1.6055 YZ= -0.0473 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1215 YY= 1.1779 ZZ= -0.0564 XY= -0.6751 XZ= -1.6055 YZ= -0.0473 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.9400 YYY= 0.1236 ZZZ= -0.1782 XYY= -0.4411 XXY= -4.3093 XXZ= 0.8177 XZZ= 3.4670 YZZ= 0.6888 YYZ= -0.0976 XYZ= -1.6188 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.0824 YYYY= -212.0989 ZZZZ= -92.1655 XXXY= -9.6281 XXXZ= -24.4500 YYYX= 3.9226 YYYZ= 1.4200 ZZZX= -1.1601 ZZZY= -2.1085 XXYY= -153.7126 XXZZ= -148.1177 YYZZ= -51.0896 XXYZ= 1.7947 YYXZ= 0.5420 ZZXY= -3.0970 N-N= 2.156792852923D+02 E-N=-9.733603106389D+02 KE= 2.322205845274D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RB3LYP|6-31G(d)|C6H10|KK2311|25-No v-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||KK_gauche_6-31G(d)|| 0,1|C,-2.3409826165,-0.9633446218,-0.1534764277|C,-1.7083362741,0.1230 294708,0.2922042888|H,-2.1396331056,-1.3760503412,-1.1401352651|H,-3.0 867456035,-1.4792745887,0.4456708903|H,-1.9424368864,0.4985216055,1.29 0857076|C,-0.6677487083,0.9009551849,-0.4672292219|C,0.7095406243,0.94 63584986,0.2426394739|H,-1.0159293471,1.9369019275,-0.5934481346|H,-0. 5463498143,0.4800831634,-1.4729184163|H,1.3617212282,1.6551238154,-0.2 826562716|H,0.5623881413,1.3485113118,1.2572672065|C,1.3843450422,-0.3 95524514,0.3273035357|C,2.5907928879,-0.6761415982,-0.1669031922|H,0.8 16636721,-1.1825319105,0.8245867502|H,3.0300459583,-1.6665634378,-0.07 97232438|H,3.1900188324,0.0764564345,-0.6765767982||Version=EM64W-G09R evD.01|State=1-A|HF=-234.6113293|RMSD=4.616e-009|RMSF=3.820e-006|Dipol e=-0.0602295,0.140627,0.0293275|Quadrupole=-0.8246738,0.8799256,-0.055 2517,0.4894198,-1.2003466,0.0287966|PG=C01 [X(C6H10)]||@ DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, AND FINDING OUT IT'S THE TITANIC. Job cpu time: 0 days 0 hours 1 minutes 43.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 25 15:26:39 2013.