Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5100. 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. 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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\B lowest app\KK_B_6-31G(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; ---------------------- cope_KK_opt_6-31G_B(d) ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.07631 1.94174 -0.33983 H -0.6958 2.15302 -1.21376 H -0.39335 3.86085 0.51266 H 0.68223 2.71684 1.48421 C 0.53421 0.56456 -0.29267 C -0.53421 -0.56456 -0.29267 H 1.16789 0.46229 0.59736 H 1.19049 0.42094 -1.16593 H -1.16789 -0.46229 0.59736 H -1.19049 -0.42094 -1.16593 C 0.07631 -1.94174 -0.33983 C -0.07631 -2.88531 0.59673 H 0.6958 -2.15302 -1.21376 H 0.39335 -3.86085 0.51266 H -0.68223 -2.71684 1.48421 C 0.07631 2.88531 0.59673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 estimate D2E/DX2 ! ! R2 R(1,5) 1.5072 estimate D2E/DX2 ! ! R3 R(1,16) 1.3382 estimate D2E/DX2 ! ! R4 R(3,16) 1.086 estimate D2E/DX2 ! ! R5 R(4,16) 1.0877 estimate D2E/DX2 ! ! R6 R(5,6) 1.5545 estimate D2E/DX2 ! ! R7 R(5,7) 1.0973 estimate D2E/DX2 ! ! R8 R(5,8) 1.1018 estimate D2E/DX2 ! ! R9 R(6,9) 1.0973 estimate D2E/DX2 ! ! R10 R(6,10) 1.1018 estimate D2E/DX2 ! ! R11 R(6,11) 1.5072 estimate D2E/DX2 ! ! R12 R(11,12) 1.3382 estimate D2E/DX2 ! ! R13 R(11,13) 1.0919 estimate D2E/DX2 ! ! R14 R(12,14) 1.086 estimate D2E/DX2 ! ! R15 R(12,15) 1.0877 estimate D2E/DX2 ! ! A1 A(2,1,5) 115.5747 estimate D2E/DX2 ! ! A2 A(2,1,16) 119.2381 estimate D2E/DX2 ! ! A3 A(5,1,16) 125.1835 estimate D2E/DX2 ! ! A4 A(1,5,6) 112.6623 estimate D2E/DX2 ! ! A5 A(1,5,7) 110.1484 estimate D2E/DX2 ! ! A6 A(1,5,8) 109.6086 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.2207 estimate D2E/DX2 ! ! A8 A(6,5,8) 108.344 estimate D2E/DX2 ! ! A9 A(7,5,8) 106.6623 estimate D2E/DX2 ! ! A10 A(5,6,9) 109.2207 estimate D2E/DX2 ! ! A11 A(5,6,10) 108.344 estimate D2E/DX2 ! ! A12 A(5,6,11) 112.6623 estimate D2E/DX2 ! ! A13 A(9,6,10) 106.6623 estimate D2E/DX2 ! ! A14 A(9,6,11) 110.1484 estimate D2E/DX2 ! ! A15 A(10,6,11) 109.6086 estimate D2E/DX2 ! ! A16 A(6,11,12) 125.1835 estimate D2E/DX2 ! ! A17 A(6,11,13) 115.5747 estimate D2E/DX2 ! ! A18 A(12,11,13) 119.2381 estimate D2E/DX2 ! ! A19 A(11,12,14) 121.9988 estimate D2E/DX2 ! ! A20 A(11,12,15) 121.6914 estimate D2E/DX2 ! ! A21 A(14,12,15) 116.3095 estimate D2E/DX2 ! ! A22 A(1,16,3) 121.9988 estimate D2E/DX2 ! ! A23 A(1,16,4) 121.6914 estimate D2E/DX2 ! ! A24 A(3,16,4) 116.3095 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -60.0361 estimate D2E/DX2 ! ! D2 D(2,1,5,7) 177.7417 estimate D2E/DX2 ! ! D3 D(2,1,5,8) 60.681 estimate D2E/DX2 ! ! D4 D(16,1,5,6) 119.2515 estimate D2E/DX2 ! ! D5 D(16,1,5,7) -2.9707 estimate D2E/DX2 ! ! D6 D(16,1,5,8) -120.0314 estimate D2E/DX2 ! ! D7 D(2,1,16,3) -0.3669 estimate D2E/DX2 ! ! D8 D(2,1,16,4) 179.8493 estimate D2E/DX2 ! ! D9 D(5,1,16,3) -179.6305 estimate D2E/DX2 ! ! D10 D(5,1,16,4) 0.5857 estimate D2E/DX2 ! ! D11 D(1,5,6,9) -61.1428 estimate D2E/DX2 ! ! D12 D(1,5,6,10) 54.6751 estimate D2E/DX2 ! ! D13 D(1,5,6,11) 176.1137 estimate D2E/DX2 ! ! D14 D(7,5,6,9) 61.6008 estimate D2E/DX2 ! ! D15 D(7,5,6,10) 177.4187 estimate D2E/DX2 ! ! D16 D(7,5,6,11) -61.1428 estimate D2E/DX2 ! ! D17 D(8,5,6,9) 177.4187 estimate D2E/DX2 ! ! D18 D(8,5,6,10) -66.7634 estimate D2E/DX2 ! ! D19 D(8,5,6,11) 54.6751 estimate D2E/DX2 ! ! D20 D(5,6,11,12) 119.2515 estimate D2E/DX2 ! ! D21 D(5,6,11,13) -60.0361 estimate D2E/DX2 ! ! D22 D(9,6,11,12) -2.9707 estimate D2E/DX2 ! ! D23 D(9,6,11,13) 177.7417 estimate D2E/DX2 ! ! D24 D(10,6,11,12) -120.0314 estimate D2E/DX2 ! ! D25 D(10,6,11,13) 60.681 estimate D2E/DX2 ! ! D26 D(6,11,12,14) -179.6305 estimate D2E/DX2 ! ! D27 D(6,11,12,15) 0.5857 estimate D2E/DX2 ! ! D28 D(13,11,12,14) -0.3669 estimate D2E/DX2 ! ! D29 D(13,11,12,15) 179.8493 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076307 1.941741 -0.339825 2 1 0 -0.695801 2.153024 -1.213757 3 1 0 -0.393353 3.860851 0.512657 4 1 0 0.682230 2.716836 1.484214 5 6 0 0.534209 0.564558 -0.292665 6 6 0 -0.534209 -0.564558 -0.292665 7 1 0 1.167885 0.462291 0.597356 8 1 0 1.190493 0.420940 -1.165926 9 1 0 -1.167885 -0.462291 0.597356 10 1 0 -1.190493 -0.420940 -1.165926 11 6 0 0.076307 -1.941741 -0.339825 12 6 0 -0.076307 -2.885310 0.596733 13 1 0 0.695801 -2.153024 -1.213757 14 1 0 0.393353 -3.860851 0.512657 15 1 0 -0.682230 -2.716836 1.484214 16 6 0 0.076307 2.885310 0.596733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091865 0.000000 3 H 2.123730 2.447173 0.000000 4 H 2.122091 3.081542 1.846503 0.000000 5 C 1.507178 2.210103 3.517736 2.794908 0.000000 6 C 2.548221 2.873982 4.500293 3.924866 1.554485 7 H 2.148277 3.100328 3.740969 2.470901 1.097334 8 H 2.144775 2.561349 4.142367 3.542981 1.101780 9 H 2.801646 3.216033 4.392793 3.783688 2.178000 10 H 2.739729 2.621507 4.667634 4.513975 2.169882 11 C 3.886479 4.257582 5.883653 5.039504 2.548221 12 C 4.917068 5.389476 6.754131 5.722503 3.614603 13 H 4.257582 4.525329 6.350862 5.567294 2.873982 14 H 5.883653 6.350862 7.761675 6.655324 4.500293 15 H 5.039504 5.567294 6.655324 5.602370 3.924866 16 C 1.338191 2.100064 1.085970 1.087726 2.527171 6 7 8 9 10 6 C 0.000000 7 H 2.178000 0.000000 8 H 2.169882 1.763912 0.000000 9 H 1.097334 2.512106 3.074282 0.000000 10 H 1.101780 3.074282 2.525442 1.763912 0.000000 11 C 1.507178 2.801646 2.739729 2.148277 2.144775 12 C 2.527171 3.571337 3.955128 2.657549 3.228235 13 H 2.210103 3.216033 2.621507 3.100328 2.561349 14 H 3.517736 4.392793 4.667634 3.740969 4.142367 15 H 2.794908 3.783688 4.513975 2.470901 3.542981 16 C 3.614603 2.657549 3.228235 3.571337 3.955128 11 12 13 14 15 11 C 0.000000 12 C 1.338191 0.000000 13 H 1.091865 2.100064 0.000000 14 H 2.123730 1.085970 2.447173 0.000000 15 H 2.122091 1.087726 3.081542 1.846503 0.000000 16 C 4.917068 5.772638 5.389476 6.754131 5.722503 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076307 1.941741 -0.339825 2 1 0 -0.695801 2.153024 -1.213757 3 1 0 -0.393353 3.860851 0.512657 4 1 0 0.682230 2.716836 1.484214 5 6 0 0.534209 0.564558 -0.292665 6 6 0 -0.534209 -0.564558 -0.292665 7 1 0 1.167885 0.462291 0.597356 8 1 0 1.190493 0.420940 -1.165926 9 1 0 -1.167885 -0.462291 0.597356 10 1 0 -1.190493 -0.420940 -1.165926 11 6 0 0.076307 -1.941741 -0.339825 12 6 0 -0.076307 -2.885310 0.596733 13 1 0 0.695801 -2.153024 -1.213757 14 1 0 0.393353 -3.860851 0.512657 15 1 0 -0.682230 -2.716836 1.484214 16 6 0 0.076307 2.885310 0.596733 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7925804 1.3734848 1.3370236 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1586863219 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.48D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 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. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.611685691 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0105 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18819 -10.18809 -10.18791 -10.18783 -10.17655 Alpha occ. eigenvalues -- -10.17655 -0.80700 -0.76660 -0.70815 -0.63006 Alpha occ. eigenvalues -- -0.55420 -0.54993 -0.47569 -0.45361 -0.42785 Alpha occ. eigenvalues -- -0.42716 -0.38923 -0.36449 -0.36017 -0.34011 Alpha occ. eigenvalues -- -0.32918 -0.25905 -0.24485 Alpha virt. eigenvalues -- 0.01807 0.02718 0.10697 0.12490 0.12915 Alpha virt. eigenvalues -- 0.13012 0.15208 0.17312 0.17978 0.18194 Alpha virt. eigenvalues -- 0.19893 0.20394 0.24298 0.29757 0.30747 Alpha virt. eigenvalues -- 0.37381 0.37733 0.50067 0.50144 0.52836 Alpha virt. eigenvalues -- 0.53688 0.54700 0.57973 0.60458 0.61071 Alpha virt. eigenvalues -- 0.64916 0.67052 0.67369 0.68635 0.70196 Alpha virt. eigenvalues -- 0.71393 0.74404 0.82775 0.84890 0.85705 Alpha virt. eigenvalues -- 0.86703 0.88898 0.90247 0.90953 0.93421 Alpha virt. eigenvalues -- 0.94459 0.94880 0.96786 0.98086 1.11902 Alpha virt. eigenvalues -- 1.13133 1.21226 1.23598 1.27194 1.35001 Alpha virt. eigenvalues -- 1.44410 1.48016 1.52633 1.53037 1.61942 Alpha virt. eigenvalues -- 1.68711 1.70454 1.80042 1.85371 1.86446 Alpha virt. eigenvalues -- 1.92259 1.92796 1.98181 1.99496 2.05272 Alpha virt. eigenvalues -- 2.05457 2.14245 2.18560 2.23618 2.24918 Alpha virt. eigenvalues -- 2.34076 2.34847 2.42474 2.44577 2.52780 Alpha virt. eigenvalues -- 2.59716 2.61191 2.74337 2.81068 2.85721 Alpha virt. eigenvalues -- 2.92621 4.09821 4.12911 4.18420 4.32477 Alpha virt. eigenvalues -- 4.39032 4.51191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.775551 0.366050 -0.024983 -0.034792 0.385141 -0.040092 2 H 0.366050 0.610322 -0.008030 0.006018 -0.056933 -0.002084 3 H -0.024983 -0.008030 0.567923 -0.043942 0.004849 -0.000101 4 H -0.034792 0.006018 -0.043942 0.572839 -0.011929 0.000164 5 C 0.385141 -0.056933 0.004849 -0.011929 5.058238 0.349500 6 C -0.040092 -0.002084 -0.000101 0.000164 0.349500 5.058238 7 H -0.036896 0.005226 0.000059 0.006734 0.366251 -0.036293 8 H -0.033740 -0.001745 -0.000208 0.000161 0.365475 -0.046161 9 H 0.000870 -0.000164 -0.000041 0.000064 -0.036293 0.366251 10 H -0.002534 0.004490 0.000006 0.000019 -0.046161 0.365475 11 C 0.004031 -0.000021 0.000002 -0.000007 -0.040092 0.385141 12 C -0.000014 -0.000001 0.000000 -0.000001 -0.001247 -0.032655 13 H -0.000021 0.000004 0.000000 0.000000 -0.002084 -0.056933 14 H 0.000002 0.000000 0.000000 0.000000 -0.000101 0.004849 15 H -0.000007 0.000000 0.000000 0.000000 0.000164 -0.011929 16 C 0.684885 -0.046690 0.365874 0.368840 -0.032655 -0.001247 7 8 9 10 11 12 1 C -0.036896 -0.033740 0.000870 -0.002534 0.004031 -0.000014 2 H 0.005226 -0.001745 -0.000164 0.004490 -0.000021 -0.000001 3 H 0.000059 -0.000208 -0.000041 0.000006 0.000002 0.000000 4 H 0.006734 0.000161 0.000064 0.000019 -0.000007 -0.000001 5 C 0.366251 0.365475 -0.036293 -0.046161 -0.040092 -0.001247 6 C -0.036293 -0.046161 0.366251 0.365475 0.385141 -0.032655 7 H 0.587254 -0.035304 -0.004926 0.005687 0.000870 0.001397 8 H -0.035304 0.605247 0.005687 -0.004026 -0.002534 0.000129 9 H -0.004926 0.005687 0.587254 -0.035304 -0.036896 -0.006291 10 H 0.005687 -0.004026 -0.035304 0.605247 -0.033740 0.000644 11 C 0.000870 -0.002534 -0.036896 -0.033740 4.775551 0.684885 12 C 0.001397 0.000129 -0.006291 0.000644 0.684885 5.005765 13 H -0.000164 0.004490 0.005226 -0.001745 0.366050 -0.046690 14 H -0.000041 0.000006 0.000059 -0.000208 -0.024983 0.365874 15 H 0.000064 0.000019 0.006734 0.000161 -0.034792 0.368840 16 C -0.006291 0.000644 0.001397 0.000129 -0.000014 0.000002 13 14 15 16 1 C -0.000021 0.000002 -0.000007 0.684885 2 H 0.000004 0.000000 0.000000 -0.046690 3 H 0.000000 0.000000 0.000000 0.365874 4 H 0.000000 0.000000 0.000000 0.368840 5 C -0.002084 -0.000101 0.000164 -0.032655 6 C -0.056933 0.004849 -0.011929 -0.001247 7 H -0.000164 -0.000041 0.000064 -0.006291 8 H 0.004490 0.000006 0.000019 0.000644 9 H 0.005226 0.000059 0.006734 0.001397 10 H -0.001745 -0.000208 0.000161 0.000129 11 C 0.366050 -0.024983 -0.034792 -0.000014 12 C -0.046690 0.365874 0.368840 0.000002 13 H 0.610322 -0.008030 0.006018 -0.000001 14 H -0.008030 0.567923 -0.043942 0.000000 15 H 0.006018 -0.043942 0.572839 -0.000001 16 C -0.000001 0.000000 -0.000001 5.005765 Mulliken charges: 1 1 C -0.043450 2 H 0.123556 3 H 0.138591 4 H 0.135831 5 C -0.302122 6 C -0.302122 7 H 0.146371 8 H 0.141860 9 H 0.146371 10 H 0.141860 11 C -0.043450 12 C -0.340638 13 H 0.123556 14 H 0.138591 15 H 0.135831 16 C -0.340638 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.080107 5 C -0.013891 6 C -0.013891 11 C 0.080107 12 C -0.066216 16 C -0.066216 Electronic spatial extent (au): = 916.9546 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2535 Tot= 0.2535 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3120 YY= -38.4560 ZZ= -36.7614 XY= -1.3973 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1355 YY= -0.2795 ZZ= 1.4150 XY= -1.3973 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4867 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4704 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.6579 XYZ= 4.7474 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -96.1681 YYYY= -1006.9034 ZZZZ= -120.9331 XXXY= -11.5664 XXXZ= 0.0000 YYYX= -43.5173 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -200.4390 XXZZ= -33.9024 YYZZ= -191.5694 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.9445 N-N= 2.111586863219D+02 E-N=-9.642498844680D+02 KE= 2.321745397089D+02 Symmetry A KE= 1.174451273298D+02 Symmetry B KE= 1.147294123791D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001601534 0.001714285 0.003767329 2 1 -0.000081399 0.000435691 0.000199654 3 1 -0.000421567 0.000412328 -0.000464395 4 1 0.000328510 -0.000425870 0.000221989 5 6 -0.001959468 -0.001126523 0.000151848 6 6 0.001959468 0.001126523 0.000151848 7 1 -0.000156188 0.000198975 -0.000356647 8 1 -0.000418104 0.000334054 0.000378021 9 1 0.000156188 -0.000198975 -0.000356647 10 1 0.000418104 -0.000334054 0.000378021 11 6 -0.001601534 -0.001714285 0.003767329 12 6 0.000721326 0.004088908 -0.003897800 13 1 0.000081399 -0.000435691 0.000199654 14 1 0.000421567 -0.000412328 -0.000464395 15 1 -0.000328510 0.000425870 0.000221989 16 6 -0.000721326 -0.004088908 -0.003897800 ------------------------------------------------------------------- Cartesian Forces: Max 0.004088908 RMS 0.001568162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005881915 RMS 0.001163089 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 0.00671 0.00671 0.01601 0.01601 Eigenvalues --- 0.02906 0.02906 0.02906 0.02906 0.04038 Eigenvalues --- 0.04038 0.05405 0.05405 0.09332 0.09332 Eigenvalues --- 0.12842 0.12842 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21945 0.21945 Eigenvalues --- 0.22000 0.22000 0.27273 0.31636 0.31636 Eigenvalues --- 0.33486 0.33486 0.33979 0.33979 0.34598 Eigenvalues --- 0.34598 0.35077 0.35077 0.35283 0.35283 Eigenvalues --- 0.57612 0.57612 RFO step: Lambda=-2.08957493D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01008532 RMS(Int)= 0.00001509 Iteration 2 RMS(Cart)= 0.00002082 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 ClnCor: largest displacement from symmetrization is 1.10D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06333 -0.00003 0.00000 -0.00009 -0.00009 2.06324 R2 2.84815 -0.00207 0.00000 -0.00655 -0.00655 2.84161 R3 2.52882 -0.00588 0.00000 -0.01021 -0.01021 2.51861 R4 2.05219 0.00059 0.00000 0.00166 0.00166 2.05385 R5 2.05551 0.00043 0.00000 0.00123 0.00123 2.05674 R6 2.93755 -0.00309 0.00000 -0.01133 -0.01133 2.92622 R7 2.07366 -0.00040 0.00000 -0.00117 -0.00117 2.07249 R8 2.08206 -0.00059 0.00000 -0.00177 -0.00177 2.08030 R9 2.07366 -0.00040 0.00000 -0.00117 -0.00117 2.07249 R10 2.08206 -0.00059 0.00000 -0.00177 -0.00177 2.08030 R11 2.84815 -0.00207 0.00000 -0.00655 -0.00655 2.84161 R12 2.52882 -0.00588 0.00000 -0.01021 -0.01021 2.51861 R13 2.06333 -0.00003 0.00000 -0.00009 -0.00009 2.06324 R14 2.05219 0.00059 0.00000 0.00166 0.00166 2.05385 R15 2.05551 0.00043 0.00000 0.00123 0.00123 2.05674 A1 2.01716 0.00052 0.00000 0.00323 0.00323 2.02039 A2 2.08110 -0.00048 0.00000 -0.00303 -0.00303 2.07807 A3 2.18486 -0.00005 0.00000 -0.00022 -0.00022 2.18465 A4 1.96633 -0.00026 0.00000 -0.00141 -0.00141 1.96491 A5 1.92245 -0.00001 0.00000 -0.00049 -0.00049 1.92197 A6 1.91303 -0.00010 0.00000 -0.00206 -0.00206 1.91097 A7 1.90626 0.00021 0.00000 0.00207 0.00206 1.90833 A8 1.89096 0.00021 0.00000 0.00134 0.00134 1.89230 A9 1.86161 -0.00002 0.00000 0.00070 0.00070 1.86231 A10 1.90626 0.00021 0.00000 0.00207 0.00206 1.90833 A11 1.89096 0.00021 0.00000 0.00134 0.00134 1.89230 A12 1.96633 -0.00026 0.00000 -0.00141 -0.00141 1.96491 A13 1.86161 -0.00002 0.00000 0.00070 0.00070 1.86231 A14 1.92245 -0.00001 0.00000 -0.00049 -0.00049 1.92197 A15 1.91303 -0.00010 0.00000 -0.00206 -0.00206 1.91097 A16 2.18486 -0.00005 0.00000 -0.00022 -0.00022 2.18465 A17 2.01716 0.00052 0.00000 0.00323 0.00323 2.02039 A18 2.08110 -0.00048 0.00000 -0.00303 -0.00303 2.07807 A19 2.12928 -0.00036 0.00000 -0.00227 -0.00227 2.12701 A20 2.12392 -0.00022 0.00000 -0.00139 -0.00139 2.12252 A21 2.02998 0.00059 0.00000 0.00366 0.00366 2.03364 A22 2.12928 -0.00036 0.00000 -0.00227 -0.00227 2.12701 A23 2.12392 -0.00022 0.00000 -0.00139 -0.00139 2.12252 A24 2.02998 0.00059 0.00000 0.00366 0.00366 2.03364 D1 -1.04783 0.00001 0.00000 -0.00151 -0.00150 -1.04933 D2 3.10218 -0.00007 0.00000 -0.00283 -0.00283 3.09935 D3 1.05908 0.00003 0.00000 -0.00217 -0.00217 1.05691 D4 2.08133 -0.00001 0.00000 -0.00296 -0.00296 2.07837 D5 -0.05185 -0.00009 0.00000 -0.00428 -0.00428 -0.05613 D6 -2.09494 0.00001 0.00000 -0.00363 -0.00363 -2.09857 D7 -0.00640 -0.00004 0.00000 -0.00169 -0.00169 -0.00809 D8 3.13896 0.00000 0.00000 -0.00036 -0.00036 3.13860 D9 -3.13514 -0.00002 0.00000 -0.00023 -0.00023 -3.13537 D10 0.01022 0.00002 0.00000 0.00110 0.00109 0.01132 D11 -1.06714 -0.00009 0.00000 0.00814 0.00814 -1.05901 D12 0.95426 0.00010 0.00000 0.01082 0.01082 0.96508 D13 3.07376 -0.00005 0.00000 0.00824 0.00824 3.08200 D14 1.07514 -0.00013 0.00000 0.00804 0.00803 1.08317 D15 3.09654 0.00006 0.00000 0.01071 0.01071 3.10725 D16 -1.06714 -0.00009 0.00000 0.00814 0.00814 -1.05901 D17 3.09654 0.00006 0.00000 0.01071 0.01071 3.10725 D18 -1.16524 0.00026 0.00000 0.01339 0.01340 -1.15185 D19 0.95426 0.00010 0.00000 0.01082 0.01082 0.96508 D20 2.08133 -0.00001 0.00000 -0.00296 -0.00296 2.07837 D21 -1.04783 0.00001 0.00000 -0.00151 -0.00150 -1.04933 D22 -0.05185 -0.00009 0.00000 -0.00428 -0.00428 -0.05613 D23 3.10218 -0.00007 0.00000 -0.00283 -0.00283 3.09935 D24 -2.09494 0.00001 0.00000 -0.00363 -0.00363 -2.09857 D25 1.05908 0.00003 0.00000 -0.00217 -0.00217 1.05691 D26 -3.13514 -0.00002 0.00000 -0.00023 -0.00023 -3.13537 D27 0.01022 0.00002 0.00000 0.00110 0.00109 0.01132 D28 -0.00640 -0.00004 0.00000 -0.00169 -0.00169 -0.00809 D29 3.13896 0.00000 0.00000 -0.00036 -0.00036 3.13860 Item Value Threshold Converged? Maximum Force 0.005882 0.000450 NO RMS Force 0.001163 0.000300 NO Maximum Displacement 0.034905 0.001800 NO RMS Displacement 0.010089 0.001200 NO Predicted change in Energy=-1.046466D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076515 1.935760 -0.337378 2 1 0 -0.698073 2.153155 -1.208282 3 1 0 -0.395228 3.847677 0.517116 4 1 0 0.683544 2.698365 1.485341 5 6 0 0.532882 0.561686 -0.296015 6 6 0 -0.532882 -0.561686 -0.296015 7 1 0 1.169847 0.458010 0.590726 8 1 0 1.184951 0.422553 -1.171977 9 1 0 -1.169847 -0.458010 0.590726 10 1 0 -1.184951 -0.422553 -1.171977 11 6 0 0.076515 -1.935760 -0.337378 12 6 0 -0.075762 -2.871633 0.599256 13 1 0 0.698073 -2.153155 -1.208282 14 1 0 0.395228 -3.847677 0.517116 15 1 0 -0.683544 -2.698365 1.485341 16 6 0 0.075762 2.871633 0.599256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091818 0.000000 3 H 2.118294 2.437236 0.000000 4 H 2.116970 3.075991 1.849899 0.000000 5 C 1.503714 2.209130 3.510030 2.785916 0.000000 6 C 2.539137 2.868776 4.485824 3.909073 1.548488 7 H 2.144421 3.098237 3.734264 2.460898 1.096715 8 H 2.139544 2.557749 4.132975 3.534412 1.100846 9 H 2.790499 3.205805 4.375431 3.768037 2.173793 10 H 2.736206 2.621572 4.659567 4.504747 2.164945 11 C 3.874543 4.251786 5.865224 5.016563 2.539137 12 C 4.897787 5.376147 6.727402 5.690921 3.599950 13 H 4.251786 4.526978 6.338951 5.549150 2.868776 14 H 5.865224 6.338951 7.735845 6.623538 4.485824 15 H 5.016563 5.549150 6.623538 5.567193 3.909073 16 C 1.332791 2.093376 1.086849 1.088379 2.519192 6 7 8 9 10 6 C 0.000000 7 H 2.173793 0.000000 8 H 2.164945 1.763124 0.000000 9 H 1.096715 2.512621 3.070438 0.000000 10 H 1.100846 3.070438 2.516077 1.763124 0.000000 11 C 1.503714 2.790499 2.736206 2.144421 2.139544 12 C 2.519192 3.555016 3.946939 2.650033 3.219559 13 H 2.209130 3.205805 2.621572 3.098237 2.557749 14 H 3.510030 4.375431 4.659567 3.734264 4.132975 15 H 2.785916 3.768037 4.504747 2.460898 3.534412 16 C 3.599950 2.650033 3.219559 3.555016 3.946939 11 12 13 14 15 11 C 0.000000 12 C 1.332791 0.000000 13 H 1.091818 2.093376 0.000000 14 H 2.118294 1.086849 2.437236 0.000000 15 H 2.116970 1.088379 3.075991 1.849899 0.000000 16 C 4.897787 5.745265 5.376147 6.727402 5.690921 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076212 1.935772 -0.337730 2 1 0 -0.697735 2.153264 -1.208634 3 1 0 -0.394626 3.847739 0.516764 4 1 0 0.683967 2.698258 1.484989 5 6 0 0.532970 0.561602 -0.296367 6 6 0 -0.532970 -0.561602 -0.296367 7 1 0 1.169919 0.457827 0.590374 8 1 0 1.185017 0.422367 -1.172329 9 1 0 -1.169919 -0.457827 0.590374 10 1 0 -1.185017 -0.422367 -1.172329 11 6 0 0.076212 -1.935772 -0.337730 12 6 0 -0.076212 -2.871621 0.598904 13 1 0 0.697735 -2.153264 -1.208634 14 1 0 0.394626 -3.847739 0.516764 15 1 0 -0.683967 -2.698258 1.484989 16 6 0 0.076212 2.871621 0.598904 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7767724 1.3846757 1.3472107 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.7357684897 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.43D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\cope rearrangement\6-31G\B lowest app\KK_B_6-31G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000064 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=28029734. 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) = -234.611779807 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000196641 -0.000365231 -0.000243283 2 1 -0.000055366 0.000031617 -0.000100869 3 1 -0.000007584 0.000015148 0.000060132 4 1 0.000015252 0.000057962 0.000047673 5 6 -0.000632657 -0.000423877 -0.000162601 6 6 0.000632657 0.000423877 -0.000162601 7 1 0.000121334 0.000090613 -0.000005316 8 1 0.000130847 0.000004192 -0.000008103 9 1 -0.000121334 -0.000090613 -0.000005316 10 1 -0.000130847 -0.000004192 -0.000008103 11 6 -0.000196641 0.000365231 -0.000243283 12 6 0.000044131 -0.000644053 0.000412367 13 1 0.000055366 -0.000031617 -0.000100869 14 1 0.000007584 -0.000015148 0.000060132 15 1 -0.000015252 -0.000057962 0.000047673 16 6 -0.000044131 0.000644053 0.000412367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644053 RMS 0.000249047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000866316 RMS 0.000185555 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= -9.41D-05 DEPred=-1.05D-04 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 3.97D-02 DXNew= 5.0454D-01 1.1898D-01 Trust test= 8.99D-01 RLast= 3.97D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00669 0.00671 0.01597 0.01598 Eigenvalues --- 0.02906 0.02906 0.02906 0.02908 0.04046 Eigenvalues --- 0.04049 0.05402 0.05436 0.09217 0.09326 Eigenvalues --- 0.12834 0.12836 0.15930 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16062 0.21904 0.21945 Eigenvalues --- 0.22000 0.22025 0.26637 0.31636 0.32255 Eigenvalues --- 0.33486 0.33555 0.33979 0.34013 0.34598 Eigenvalues --- 0.34622 0.35034 0.35077 0.35260 0.35283 Eigenvalues --- 0.57612 0.64405 RFO step: Lambda=-4.16407707D-06 EMin= 2.29835645D-03 Quartic linear search produced a step of -0.09289. Iteration 1 RMS(Cart)= 0.00161589 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 ClnCor: largest displacement from symmetrization is 2.49D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06324 0.00012 0.00001 0.00030 0.00030 2.06354 R2 2.84161 0.00029 0.00061 0.00011 0.00071 2.84232 R3 2.51861 0.00087 0.00095 0.00021 0.00116 2.51977 R4 2.05385 0.00001 -0.00015 0.00021 0.00006 2.05391 R5 2.05674 0.00004 -0.00011 0.00024 0.00013 2.05687 R6 2.92622 -0.00014 0.00105 -0.00173 -0.00068 2.92554 R7 2.07249 0.00006 0.00011 0.00002 0.00013 2.07262 R8 2.08030 0.00008 0.00016 0.00003 0.00019 2.08049 R9 2.07249 0.00006 0.00011 0.00002 0.00013 2.07262 R10 2.08030 0.00008 0.00016 0.00003 0.00019 2.08049 R11 2.84161 0.00029 0.00061 0.00011 0.00071 2.84232 R12 2.51861 0.00087 0.00095 0.00021 0.00116 2.51977 R13 2.06324 0.00012 0.00001 0.00030 0.00030 2.06354 R14 2.05385 0.00001 -0.00015 0.00021 0.00006 2.05391 R15 2.05674 0.00004 -0.00011 0.00024 0.00013 2.05687 A1 2.02039 -0.00015 -0.00030 -0.00027 -0.00057 2.01982 A2 2.07807 -0.00016 0.00028 -0.00102 -0.00074 2.07733 A3 2.18465 0.00032 0.00002 0.00128 0.00130 2.18594 A4 1.96491 0.00027 0.00013 0.00121 0.00134 1.96626 A5 1.92197 -0.00016 0.00005 -0.00102 -0.00098 1.92099 A6 1.91097 -0.00007 0.00019 -0.00034 -0.00015 1.91082 A7 1.90833 0.00002 -0.00019 0.00066 0.00047 1.90880 A8 1.89230 -0.00004 -0.00012 0.00040 0.00028 1.89257 A9 1.86231 -0.00003 -0.00006 -0.00101 -0.00107 1.86123 A10 1.90833 0.00002 -0.00019 0.00066 0.00047 1.90880 A11 1.89230 -0.00004 -0.00012 0.00040 0.00028 1.89257 A12 1.96491 0.00027 0.00013 0.00121 0.00134 1.96626 A13 1.86231 -0.00003 -0.00006 -0.00101 -0.00107 1.86123 A14 1.92197 -0.00016 0.00005 -0.00102 -0.00098 1.92099 A15 1.91097 -0.00007 0.00019 -0.00034 -0.00015 1.91082 A16 2.18465 0.00032 0.00002 0.00128 0.00130 2.18594 A17 2.02039 -0.00015 -0.00030 -0.00027 -0.00057 2.01982 A18 2.07807 -0.00016 0.00028 -0.00102 -0.00074 2.07733 A19 2.12701 0.00003 0.00021 -0.00007 0.00014 2.12716 A20 2.12252 0.00005 0.00013 0.00012 0.00025 2.12277 A21 2.03364 -0.00008 -0.00034 -0.00005 -0.00039 2.03325 A22 2.12701 0.00003 0.00021 -0.00007 0.00014 2.12716 A23 2.12252 0.00005 0.00013 0.00012 0.00025 2.12277 A24 2.03364 -0.00008 -0.00034 -0.00005 -0.00039 2.03325 D1 -1.04933 0.00000 0.00014 -0.00114 -0.00100 -1.05033 D2 3.09935 -0.00009 0.00026 -0.00209 -0.00183 3.09752 D3 1.05691 0.00008 0.00020 -0.00007 0.00013 1.05704 D4 2.07837 -0.00001 0.00027 -0.00175 -0.00148 2.07690 D5 -0.05613 -0.00010 0.00040 -0.00271 -0.00231 -0.05844 D6 -2.09857 0.00007 0.00034 -0.00068 -0.00035 -2.09892 D7 -0.00809 0.00002 0.00016 0.00024 0.00040 -0.00769 D8 3.13860 0.00001 0.00003 0.00007 0.00011 3.13871 D9 -3.13537 0.00003 0.00002 0.00087 0.00089 -3.13448 D10 0.01132 0.00001 -0.00010 0.00070 0.00060 0.01192 D11 -1.05901 0.00004 -0.00076 0.00286 0.00210 -1.05691 D12 0.96508 -0.00001 -0.00100 0.00224 0.00123 0.96631 D13 3.08200 0.00004 -0.00077 0.00286 0.00209 3.08409 D14 1.08317 0.00003 -0.00075 0.00285 0.00211 1.08528 D15 3.10725 -0.00002 -0.00100 0.00223 0.00124 3.10849 D16 -1.05901 0.00004 -0.00076 0.00286 0.00210 -1.05691 D17 3.10725 -0.00002 -0.00100 0.00223 0.00124 3.10849 D18 -1.15185 -0.00007 -0.00124 0.00162 0.00037 -1.15148 D19 0.96508 -0.00001 -0.00100 0.00224 0.00123 0.96631 D20 2.07837 -0.00001 0.00027 -0.00175 -0.00148 2.07690 D21 -1.04933 0.00000 0.00014 -0.00114 -0.00100 -1.05033 D22 -0.05613 -0.00010 0.00040 -0.00271 -0.00231 -0.05844 D23 3.09935 -0.00009 0.00026 -0.00209 -0.00183 3.09752 D24 -2.09857 0.00007 0.00034 -0.00068 -0.00035 -2.09892 D25 1.05691 0.00008 0.00020 -0.00007 0.00013 1.05704 D26 -3.13537 0.00003 0.00002 0.00087 0.00089 -3.13448 D27 0.01132 0.00001 -0.00010 0.00070 0.00060 0.01192 D28 -0.00809 0.00002 0.00016 0.00024 0.00040 -0.00769 D29 3.13860 0.00001 0.00003 0.00007 0.00011 3.13871 Item Value Threshold Converged? Maximum Force 0.000866 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.003830 0.001800 NO RMS Displacement 0.001615 0.001200 NO Predicted change in Energy=-3.055983D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075866 1.936788 -0.337133 2 1 0 -0.697064 2.155182 -1.208245 3 1 0 -0.395597 3.848741 0.518547 4 1 0 0.682925 2.699549 1.486928 5 6 0 0.532499 0.561800 -0.297235 6 6 0 -0.532499 -0.561800 -0.297235 7 1 0 1.170502 0.458183 0.588854 8 1 0 1.184736 0.423312 -1.173302 9 1 0 -1.170502 -0.458183 0.588854 10 1 0 -1.184736 -0.423312 -1.173302 11 6 0 0.075866 -1.936788 -0.337133 12 6 0 -0.075697 -2.872782 0.600372 13 1 0 0.697064 -2.155182 -1.208245 14 1 0 0.395597 -3.848741 0.518547 15 1 0 -0.682925 -2.699549 1.486928 16 6 0 0.075697 2.872782 0.600372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091979 0.000000 3 H 2.118957 2.437382 0.000000 4 H 2.117727 3.076469 1.849761 0.000000 5 C 1.504092 2.209215 3.511530 2.788518 0.000000 6 C 2.540285 2.870368 4.487439 3.911124 1.548128 7 H 2.144099 3.097930 3.735438 2.463329 1.096785 8 H 2.139838 2.557687 4.134413 3.536933 1.100948 9 H 2.791338 3.206771 4.376643 3.770013 2.173875 10 H 2.738402 2.624438 4.662137 4.507465 2.164910 11 C 3.876547 4.254465 5.867436 5.019097 2.540285 12 C 4.900090 5.379369 6.729628 5.693185 3.601660 13 H 4.254465 4.530213 6.342145 5.552708 2.870368 14 H 5.867436 6.342145 7.738036 6.625738 4.487439 15 H 5.019097 5.552708 6.625738 5.569182 3.911124 16 C 1.333406 2.093610 1.086880 1.088447 2.520913 6 7 8 9 10 6 C 0.000000 7 H 2.173875 0.000000 8 H 2.164910 1.762559 0.000000 9 H 1.096785 2.513966 3.070728 0.000000 10 H 1.100948 3.070728 2.516181 1.762559 0.000000 11 C 1.504092 2.791338 2.738402 2.144099 2.139838 12 C 2.520913 3.556469 3.949537 2.651230 3.221147 13 H 2.209215 3.206771 2.624438 3.097930 2.557687 14 H 3.511530 4.376643 4.662137 3.735438 4.134413 15 H 2.788518 3.770013 4.507465 2.463329 3.536933 16 C 3.601660 2.651230 3.221147 3.556469 3.949537 11 12 13 14 15 11 C 0.000000 12 C 1.333406 0.000000 13 H 1.091979 2.093610 0.000000 14 H 2.118957 1.086880 2.437382 0.000000 15 H 2.117727 1.088447 3.076469 1.849761 0.000000 16 C 4.900090 5.747558 5.379369 6.729628 5.693185 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075798 1.936791 -0.337516 2 1 0 -0.696988 2.155206 -1.208627 3 1 0 -0.395462 3.848754 0.518164 4 1 0 0.683020 2.699525 1.486545 5 6 0 0.532519 0.561781 -0.297618 6 6 0 -0.532519 -0.561781 -0.297618 7 1 0 1.170518 0.458141 0.588471 8 1 0 1.184751 0.423270 -1.173685 9 1 0 -1.170518 -0.458141 0.588471 10 1 0 -1.184751 -0.423270 -1.173685 11 6 0 0.075798 -1.936791 -0.337516 12 6 0 -0.075798 -2.872779 0.599989 13 1 0 0.696988 -2.155206 -1.208627 14 1 0 0.395462 -3.848754 0.518164 15 1 0 -0.683020 -2.699525 1.486545 16 6 0 0.075798 2.872779 0.599989 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7624005 1.3835714 1.3458971 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6671211940 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\cope rearrangement\6-31G\B lowest app\KK_B_6-31G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000042 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.611783237 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000018048 -0.000055261 -0.000016946 2 1 -0.000016799 0.000024293 -0.000020941 3 1 0.000011992 -0.000021923 -0.000007249 4 1 -0.000007723 0.000017386 0.000005474 5 6 -0.000201324 -0.000161919 -0.000006621 6 6 0.000201324 0.000161919 -0.000006621 7 1 0.000056283 0.000016989 0.000020418 8 1 0.000043084 0.000020969 -0.000012022 9 1 -0.000056283 -0.000016989 0.000020418 10 1 -0.000043084 -0.000020969 -0.000012022 11 6 -0.000018048 0.000055261 -0.000016946 12 6 0.000019673 -0.000055115 0.000037887 13 1 0.000016799 -0.000024293 -0.000020941 14 1 -0.000011992 0.000021923 -0.000007249 15 1 0.000007723 -0.000017386 0.000005474 16 6 -0.000019673 0.000055115 0.000037887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201324 RMS 0.000059165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141597 RMS 0.000028266 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= -3.43D-06 DEPred=-3.06D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 8.31D-03 DXNew= 5.0454D-01 2.4939D-02 Trust test= 1.12D+00 RLast= 8.31D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00235 0.00658 0.00671 0.01598 0.01608 Eigenvalues --- 0.02903 0.02906 0.02906 0.02940 0.04036 Eigenvalues --- 0.04064 0.05242 0.05397 0.08647 0.09342 Eigenvalues --- 0.12844 0.12911 0.15730 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16072 0.20831 0.21944 Eigenvalues --- 0.22000 0.22125 0.26571 0.31636 0.32376 Eigenvalues --- 0.33435 0.33486 0.33943 0.33979 0.34525 Eigenvalues --- 0.34598 0.35063 0.35077 0.35283 0.35336 Eigenvalues --- 0.57612 0.63753 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.33935594D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12144 -0.12144 Iteration 1 RMS(Cart)= 0.00179125 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 2.28D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06354 0.00003 0.00004 0.00008 0.00011 2.06366 R2 2.84232 0.00002 0.00009 -0.00002 0.00006 2.84239 R3 2.51977 0.00006 0.00014 -0.00001 0.00014 2.51991 R4 2.05391 -0.00003 0.00001 -0.00008 -0.00007 2.05383 R5 2.05687 0.00000 0.00002 0.00000 0.00002 2.05688 R6 2.92554 -0.00014 -0.00008 -0.00061 -0.00069 2.92484 R7 2.07262 0.00005 0.00002 0.00015 0.00016 2.07279 R8 2.08049 0.00003 0.00002 0.00009 0.00011 2.08060 R9 2.07262 0.00005 0.00002 0.00015 0.00016 2.07279 R10 2.08049 0.00003 0.00002 0.00009 0.00011 2.08060 R11 2.84232 0.00002 0.00009 -0.00002 0.00006 2.84239 R12 2.51977 0.00006 0.00014 -0.00001 0.00014 2.51991 R13 2.06354 0.00003 0.00004 0.00008 0.00011 2.06366 R14 2.05391 -0.00003 0.00001 -0.00008 -0.00007 2.05383 R15 2.05687 0.00000 0.00002 0.00000 0.00002 2.05688 A1 2.01982 0.00000 -0.00007 0.00009 0.00002 2.01984 A2 2.07733 -0.00004 -0.00009 -0.00020 -0.00029 2.07704 A3 2.18594 0.00004 0.00016 0.00012 0.00028 2.18622 A4 1.96626 0.00001 0.00016 0.00003 0.00020 1.96645 A5 1.92099 -0.00001 -0.00012 0.00004 -0.00008 1.92091 A6 1.91082 -0.00002 -0.00002 -0.00031 -0.00033 1.91049 A7 1.90880 0.00002 0.00006 0.00029 0.00035 1.90915 A8 1.89257 0.00002 0.00003 0.00020 0.00023 1.89281 A9 1.86123 -0.00002 -0.00013 -0.00027 -0.00040 1.86083 A10 1.90880 0.00002 0.00006 0.00029 0.00035 1.90915 A11 1.89257 0.00002 0.00003 0.00020 0.00023 1.89281 A12 1.96626 0.00001 0.00016 0.00003 0.00020 1.96645 A13 1.86123 -0.00002 -0.00013 -0.00027 -0.00040 1.86083 A14 1.92099 -0.00001 -0.00012 0.00004 -0.00008 1.92091 A15 1.91082 -0.00002 -0.00002 -0.00031 -0.00033 1.91049 A16 2.18594 0.00004 0.00016 0.00012 0.00028 2.18622 A17 2.01982 0.00000 -0.00007 0.00009 0.00002 2.01984 A18 2.07733 -0.00004 -0.00009 -0.00020 -0.00029 2.07704 A19 2.12716 -0.00002 0.00002 -0.00015 -0.00013 2.12702 A20 2.12277 0.00003 0.00003 0.00017 0.00020 2.12297 A21 2.03325 -0.00001 -0.00005 -0.00002 -0.00007 2.03318 A22 2.12716 -0.00002 0.00002 -0.00015 -0.00013 2.12702 A23 2.12277 0.00003 0.00003 0.00017 0.00020 2.12297 A24 2.03325 -0.00001 -0.00005 -0.00002 -0.00007 2.03318 D1 -1.05033 0.00000 -0.00012 -0.00052 -0.00065 -1.05097 D2 3.09752 -0.00003 -0.00022 -0.00096 -0.00118 3.09634 D3 1.05704 0.00001 0.00002 -0.00047 -0.00045 1.05659 D4 2.07690 0.00000 -0.00018 -0.00003 -0.00021 2.07669 D5 -0.05844 -0.00002 -0.00028 -0.00046 -0.00074 -0.05919 D6 -2.09892 0.00002 -0.00004 0.00003 -0.00002 -2.09893 D7 -0.00769 -0.00001 0.00005 -0.00016 -0.00011 -0.00780 D8 3.13871 0.00000 0.00001 0.00025 0.00026 3.13897 D9 -3.13448 -0.00001 0.00011 -0.00067 -0.00056 -3.13504 D10 0.01192 0.00000 0.00007 -0.00026 -0.00019 0.01173 D11 -1.05691 -0.00001 0.00026 -0.00225 -0.00199 -1.05890 D12 0.96631 -0.00001 0.00015 -0.00230 -0.00215 0.96415 D13 3.08409 -0.00002 0.00025 -0.00254 -0.00228 3.08181 D14 1.08528 0.00000 0.00026 -0.00196 -0.00171 1.08357 D15 3.10849 0.00000 0.00015 -0.00202 -0.00187 3.10663 D16 -1.05691 -0.00001 0.00026 -0.00225 -0.00199 -1.05890 D17 3.10849 0.00000 0.00015 -0.00202 -0.00187 3.10663 D18 -1.15148 0.00000 0.00005 -0.00207 -0.00203 -1.15350 D19 0.96631 -0.00001 0.00015 -0.00230 -0.00215 0.96415 D20 2.07690 0.00000 -0.00018 -0.00003 -0.00021 2.07669 D21 -1.05033 0.00000 -0.00012 -0.00052 -0.00065 -1.05097 D22 -0.05844 -0.00002 -0.00028 -0.00046 -0.00074 -0.05919 D23 3.09752 -0.00003 -0.00022 -0.00096 -0.00118 3.09634 D24 -2.09892 0.00002 -0.00004 0.00003 -0.00002 -2.09893 D25 1.05704 0.00001 0.00002 -0.00047 -0.00045 1.05659 D26 -3.13448 -0.00001 0.00011 -0.00067 -0.00056 -3.13504 D27 0.01192 0.00000 0.00007 -0.00026 -0.00019 0.01173 D28 -0.00769 -0.00001 0.00005 -0.00016 -0.00011 -0.00780 D29 3.13871 0.00000 0.00001 0.00025 0.00026 3.13897 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.005082 0.001800 NO RMS Displacement 0.001791 0.001200 NO Predicted change in Energy=-2.330078D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075400 1.936785 -0.337382 2 1 0 -0.695323 2.154965 -1.209531 3 1 0 -0.395296 3.849749 0.515858 4 1 0 0.681340 2.701251 1.487035 5 6 0 0.532460 0.561584 -0.295902 6 6 0 -0.532460 -0.561584 -0.295902 7 1 0 1.170152 0.458689 0.590602 8 1 0 1.185490 0.422583 -1.171373 9 1 0 -1.170152 -0.458689 0.590602 10 1 0 -1.185490 -0.422583 -1.171373 11 6 0 0.075400 -1.936785 -0.337382 12 6 0 -0.075322 -2.873659 0.599480 13 1 0 0.695323 -2.154965 -1.209531 14 1 0 0.395296 -3.849749 0.515858 15 1 0 -0.681340 -2.701251 1.487035 16 6 0 0.075322 2.873659 0.599480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092039 0.000000 3 H 2.118911 2.437063 0.000000 4 H 2.117914 3.076540 1.849697 0.000000 5 C 1.504125 2.209306 3.511655 2.789123 0.000000 6 C 2.540171 2.870693 4.487497 3.911299 1.547760 7 H 2.144137 3.098036 3.735707 2.464065 1.096871 8 H 2.139671 2.557355 4.134139 3.537461 1.101008 9 H 2.792477 3.208913 4.378199 3.770521 2.173875 10 H 2.737600 2.624018 4.660899 4.506720 2.164806 11 C 3.876504 4.254066 5.868011 5.020661 2.540171 12 C 4.900825 5.379961 6.731537 5.695604 3.601667 13 H 4.254066 4.528730 6.342161 5.554682 2.870693 14 H 5.868011 6.342161 7.739981 6.628771 4.487497 15 H 5.020661 5.554682 6.628771 5.571706 3.911299 16 C 1.333477 2.093546 1.086842 1.088455 2.521186 6 7 8 9 10 6 C 0.000000 7 H 2.173875 0.000000 8 H 2.164806 1.762412 0.000000 9 H 1.096871 2.513683 3.070870 0.000000 10 H 1.101008 3.070870 2.517112 1.762412 0.000000 11 C 1.504125 2.792477 2.737600 2.144137 2.139671 12 C 2.521186 3.557503 3.948516 2.651568 3.221206 13 H 2.209306 3.208913 2.624018 3.098036 2.557355 14 H 3.511655 4.378199 4.660899 3.735707 4.134139 15 H 2.789123 3.770521 4.506720 2.464065 3.537461 16 C 3.601667 2.651568 3.221206 3.557503 3.948516 11 12 13 14 15 11 C 0.000000 12 C 1.333477 0.000000 13 H 1.092039 2.093546 0.000000 14 H 2.118911 1.086842 2.437063 0.000000 15 H 2.117914 1.088455 3.076540 1.849697 0.000000 16 C 4.900825 5.749292 5.379961 6.731537 5.695604 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075369 1.936786 -0.337807 2 1 0 -0.695288 2.154976 -1.209955 3 1 0 -0.395233 3.849756 0.515433 4 1 0 0.681383 2.701240 1.486610 5 6 0 0.532469 0.561575 -0.296327 6 6 0 -0.532469 -0.561575 -0.296327 7 1 0 1.170159 0.458670 0.590177 8 1 0 1.185497 0.422564 -1.171798 9 1 0 -1.170159 -0.458670 0.590177 10 1 0 -1.185497 -0.422564 -1.171798 11 6 0 0.075369 -1.936786 -0.337807 12 6 0 -0.075369 -2.873658 0.599056 13 1 0 0.695288 -2.154976 -1.209955 14 1 0 0.395233 -3.849756 0.515433 15 1 0 -0.681383 -2.701240 1.486610 16 6 0 0.075369 2.873658 0.599056 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7804067 1.3830603 1.3455303 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6607558969 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\cope rearrangement\6-31G\B lowest app\KK_B_6-31G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000013 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.611783477 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000002759 0.000030898 0.000005542 2 1 -0.000002201 -0.000004023 0.000008633 3 1 -0.000009801 -0.000002447 -0.000002230 4 1 -0.000011282 0.000000822 -0.000002317 5 6 -0.000033329 -0.000019176 0.000009679 6 6 0.000033329 0.000019176 0.000009679 7 1 0.000003446 0.000002474 -0.000002171 8 1 0.000004927 0.000009655 -0.000003002 9 1 -0.000003446 -0.000002474 -0.000002171 10 1 -0.000004927 -0.000009655 -0.000003002 11 6 -0.000002759 -0.000030898 0.000005542 12 6 -0.000005315 0.000023025 -0.000014134 13 1 0.000002201 0.000004023 0.000008633 14 1 0.000009801 0.000002447 -0.000002230 15 1 0.000011282 -0.000000822 -0.000002317 16 6 0.000005315 -0.000023025 -0.000014134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033329 RMS 0.000012597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030892 RMS 0.000006888 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= -2.41D-07 DEPred=-2.33D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 6.68D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00247 0.00653 0.00671 0.01597 0.01645 Eigenvalues --- 0.02906 0.02906 0.02910 0.02984 0.04033 Eigenvalues --- 0.04033 0.05053 0.05395 0.08107 0.09345 Eigenvalues --- 0.12845 0.12929 0.15578 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16066 0.20987 0.21943 Eigenvalues --- 0.22000 0.22209 0.26057 0.31636 0.32110 Eigenvalues --- 0.33402 0.33486 0.33979 0.34048 0.34598 Eigenvalues --- 0.34706 0.35077 0.35117 0.35283 0.35466 Eigenvalues --- 0.57612 0.64413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.16954653D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00425 0.00005 -0.00430 Iteration 1 RMS(Cart)= 0.00019020 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.50D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06366 -0.00001 0.00000 -0.00002 -0.00002 2.06364 R2 2.84239 0.00000 0.00000 0.00000 0.00000 2.84239 R3 2.51991 -0.00003 0.00001 -0.00005 -0.00004 2.51986 R4 2.05383 0.00000 0.00000 0.00000 0.00000 2.05383 R5 2.05688 -0.00001 0.00000 -0.00002 -0.00001 2.05687 R6 2.92484 -0.00002 -0.00001 -0.00009 -0.00010 2.92474 R7 2.07279 0.00000 0.00000 0.00001 0.00001 2.07280 R8 2.08060 0.00000 0.00000 0.00002 0.00002 2.08062 R9 2.07279 0.00000 0.00000 0.00001 0.00001 2.07280 R10 2.08060 0.00000 0.00000 0.00002 0.00002 2.08062 R11 2.84239 0.00000 0.00000 0.00000 0.00000 2.84239 R12 2.51991 -0.00003 0.00001 -0.00005 -0.00004 2.51986 R13 2.06366 -0.00001 0.00000 -0.00002 -0.00002 2.06364 R14 2.05383 0.00000 0.00000 0.00000 0.00000 2.05383 R15 2.05688 -0.00001 0.00000 -0.00002 -0.00001 2.05687 A1 2.01984 0.00000 0.00000 0.00001 0.00001 2.01985 A2 2.07704 0.00000 0.00000 -0.00001 -0.00001 2.07703 A3 2.18622 0.00000 0.00001 -0.00001 0.00000 2.18622 A4 1.96645 0.00001 0.00001 0.00006 0.00007 1.96652 A5 1.92091 0.00000 0.00000 -0.00002 -0.00002 1.92089 A6 1.91049 -0.00001 0.00000 -0.00008 -0.00008 1.91040 A7 1.90915 0.00000 0.00000 0.00003 0.00003 1.90918 A8 1.89281 0.00000 0.00000 0.00006 0.00006 1.89287 A9 1.86083 0.00000 -0.00001 -0.00006 -0.00006 1.86077 A10 1.90915 0.00000 0.00000 0.00003 0.00003 1.90918 A11 1.89281 0.00000 0.00000 0.00006 0.00006 1.89287 A12 1.96645 0.00001 0.00001 0.00006 0.00007 1.96652 A13 1.86083 0.00000 -0.00001 -0.00006 -0.00006 1.86077 A14 1.92091 0.00000 0.00000 -0.00002 -0.00002 1.92089 A15 1.91049 -0.00001 0.00000 -0.00008 -0.00008 1.91040 A16 2.18622 0.00000 0.00001 -0.00001 0.00000 2.18622 A17 2.01984 0.00000 0.00000 0.00001 0.00001 2.01985 A18 2.07704 0.00000 0.00000 -0.00001 -0.00001 2.07703 A19 2.12702 -0.00001 0.00000 -0.00004 -0.00004 2.12698 A20 2.12297 0.00000 0.00000 0.00003 0.00003 2.12300 A21 2.03318 0.00000 0.00000 0.00001 0.00001 2.03319 A22 2.12702 -0.00001 0.00000 -0.00004 -0.00004 2.12698 A23 2.12297 0.00000 0.00000 0.00003 0.00003 2.12300 A24 2.03318 0.00000 0.00000 0.00001 0.00001 2.03319 D1 -1.05097 0.00000 -0.00001 0.00003 0.00002 -1.05095 D2 3.09634 0.00000 -0.00001 -0.00004 -0.00005 3.09629 D3 1.05659 0.00001 0.00000 0.00009 0.00009 1.05668 D4 2.07669 0.00000 -0.00001 -0.00011 -0.00011 2.07657 D5 -0.05919 0.00000 -0.00001 -0.00017 -0.00018 -0.05937 D6 -2.09893 0.00000 0.00000 -0.00005 -0.00005 -2.09898 D7 -0.00780 0.00000 0.00000 -0.00001 -0.00001 -0.00781 D8 3.13897 -0.00001 0.00000 -0.00020 -0.00020 3.13877 D9 -3.13504 0.00000 0.00000 0.00013 0.00013 -3.13491 D10 0.01173 0.00000 0.00000 -0.00007 -0.00006 0.01167 D11 -1.05890 0.00000 0.00000 0.00025 0.00026 -1.05865 D12 0.96415 0.00000 0.00000 0.00024 0.00023 0.96439 D13 3.08181 0.00000 0.00000 0.00021 0.00021 3.08202 D14 1.08357 0.00000 0.00000 0.00030 0.00030 1.08387 D15 3.10663 0.00000 0.00000 0.00028 0.00027 3.10690 D16 -1.05890 0.00000 0.00000 0.00025 0.00026 -1.05865 D17 3.10663 0.00000 0.00000 0.00028 0.00027 3.10690 D18 -1.15350 0.00000 -0.00001 0.00026 0.00025 -1.15325 D19 0.96415 0.00000 0.00000 0.00024 0.00023 0.96439 D20 2.07669 0.00000 -0.00001 -0.00011 -0.00011 2.07657 D21 -1.05097 0.00000 -0.00001 0.00003 0.00002 -1.05095 D22 -0.05919 0.00000 -0.00001 -0.00017 -0.00018 -0.05937 D23 3.09634 0.00000 -0.00001 -0.00004 -0.00005 3.09629 D24 -2.09893 0.00000 0.00000 -0.00005 -0.00005 -2.09898 D25 1.05659 0.00001 0.00000 0.00009 0.00009 1.05668 D26 -3.13504 0.00000 0.00000 0.00013 0.00013 -3.13491 D27 0.01173 0.00000 0.00000 -0.00007 -0.00006 0.01167 D28 -0.00780 0.00000 0.00000 -0.00001 -0.00001 -0.00781 D29 3.13897 -0.00001 0.00000 -0.00020 -0.00020 3.13877 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000440 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in Energy=-8.833587D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5041 -DE/DX = 0.0 ! ! R3 R(1,16) 1.3335 -DE/DX = 0.0 ! ! R4 R(3,16) 1.0868 -DE/DX = 0.0 ! ! R5 R(4,16) 1.0885 -DE/DX = 0.0 ! ! R6 R(5,6) 1.5478 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0969 -DE/DX = 0.0 ! ! R8 R(5,8) 1.101 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0969 -DE/DX = 0.0 ! ! R10 R(6,10) 1.101 -DE/DX = 0.0 ! ! R11 R(6,11) 1.5041 -DE/DX = 0.0 ! ! R12 R(11,12) 1.3335 -DE/DX = 0.0 ! ! R13 R(11,13) 1.092 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0868 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,5) 115.7284 -DE/DX = 0.0 ! ! A2 A(2,1,16) 119.0057 -DE/DX = 0.0 ! ! A3 A(5,1,16) 125.2612 -DE/DX = 0.0 ! ! A4 A(1,5,6) 112.6696 -DE/DX = 0.0 ! ! A5 A(1,5,7) 110.0601 -DE/DX = 0.0 ! ! A6 A(1,5,8) 109.4629 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.3862 -DE/DX = 0.0 ! ! A8 A(6,5,8) 108.4499 -DE/DX = 0.0 ! ! A9 A(7,5,8) 106.6178 -DE/DX = 0.0 ! ! A10 A(5,6,9) 109.3862 -DE/DX = 0.0 ! ! A11 A(5,6,10) 108.4499 -DE/DX = 0.0 ! ! A12 A(5,6,11) 112.6696 -DE/DX = 0.0 ! ! A13 A(9,6,10) 106.6178 -DE/DX = 0.0 ! ! A14 A(9,6,11) 110.0601 -DE/DX = 0.0 ! ! A15 A(10,6,11) 109.4629 -DE/DX = 0.0 ! ! A16 A(6,11,12) 125.2612 -DE/DX = 0.0 ! ! A17 A(6,11,13) 115.7284 -DE/DX = 0.0 ! ! A18 A(12,11,13) 119.0057 -DE/DX = 0.0 ! ! A19 A(11,12,14) 121.8694 -DE/DX = 0.0 ! ! A20 A(11,12,15) 121.6372 -DE/DX = 0.0 ! ! A21 A(14,12,15) 116.4927 -DE/DX = 0.0 ! ! A22 A(1,16,3) 121.8694 -DE/DX = 0.0 ! ! A23 A(1,16,4) 121.6372 -DE/DX = 0.0 ! ! A24 A(3,16,4) 116.4927 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -60.2164 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 177.4072 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) 60.5383 -DE/DX = 0.0 ! ! D4 D(16,1,5,6) 118.9853 -DE/DX = 0.0 ! ! D5 D(16,1,5,7) -3.3911 -DE/DX = 0.0 ! ! D6 D(16,1,5,8) -120.26 -DE/DX = 0.0 ! ! D7 D(2,1,16,3) -0.4469 -DE/DX = 0.0 ! ! D8 D(2,1,16,4) 179.8499 -DE/DX = 0.0 ! ! D9 D(5,1,16,3) -179.6246 -DE/DX = 0.0 ! ! D10 D(5,1,16,4) 0.6721 -DE/DX = 0.0 ! ! D11 D(1,5,6,9) -60.6706 -DE/DX = 0.0 ! ! D12 D(1,5,6,10) 55.242 -DE/DX = 0.0 ! ! D13 D(1,5,6,11) 176.5748 -DE/DX = 0.0 ! ! D14 D(7,5,6,9) 62.0841 -DE/DX = 0.0 ! ! D15 D(7,5,6,10) 177.9967 -DE/DX = 0.0 ! ! D16 D(7,5,6,11) -60.6706 -DE/DX = 0.0 ! ! D17 D(8,5,6,9) 177.9967 -DE/DX = 0.0 ! ! D18 D(8,5,6,10) -66.0908 -DE/DX = 0.0 ! ! D19 D(8,5,6,11) 55.242 -DE/DX = 0.0 ! ! D20 D(5,6,11,12) 118.9853 -DE/DX = 0.0 ! ! D21 D(5,6,11,13) -60.2164 -DE/DX = 0.0 ! ! D22 D(9,6,11,12) -3.3911 -DE/DX = 0.0 ! ! D23 D(9,6,11,13) 177.4072 -DE/DX = 0.0 ! ! D24 D(10,6,11,12) -120.26 -DE/DX = 0.0 ! ! D25 D(10,6,11,13) 60.5383 -DE/DX = 0.0 ! ! D26 D(6,11,12,14) -179.6246 -DE/DX = 0.0 ! ! D27 D(6,11,12,15) 0.6721 -DE/DX = 0.0 ! ! D28 D(13,11,12,14) -0.4469 -DE/DX = 0.0 ! ! D29 D(13,11,12,15) 179.8499 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075400 1.936785 -0.337382 2 1 0 -0.695323 2.154965 -1.209531 3 1 0 -0.395296 3.849749 0.515858 4 1 0 0.681340 2.701251 1.487035 5 6 0 0.532460 0.561584 -0.295902 6 6 0 -0.532460 -0.561584 -0.295902 7 1 0 1.170152 0.458689 0.590602 8 1 0 1.185490 0.422583 -1.171373 9 1 0 -1.170152 -0.458689 0.590602 10 1 0 -1.185490 -0.422583 -1.171373 11 6 0 0.075400 -1.936785 -0.337382 12 6 0 -0.075322 -2.873659 0.599480 13 1 0 0.695323 -2.154965 -1.209531 14 1 0 0.395296 -3.849749 0.515858 15 1 0 -0.681340 -2.701251 1.487035 16 6 0 0.075322 2.873659 0.599480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092039 0.000000 3 H 2.118911 2.437063 0.000000 4 H 2.117914 3.076540 1.849697 0.000000 5 C 1.504125 2.209306 3.511655 2.789123 0.000000 6 C 2.540171 2.870693 4.487497 3.911299 1.547760 7 H 2.144137 3.098036 3.735707 2.464065 1.096871 8 H 2.139671 2.557355 4.134139 3.537461 1.101008 9 H 2.792477 3.208913 4.378199 3.770521 2.173875 10 H 2.737600 2.624018 4.660899 4.506720 2.164806 11 C 3.876504 4.254066 5.868011 5.020661 2.540171 12 C 4.900825 5.379961 6.731537 5.695604 3.601667 13 H 4.254066 4.528730 6.342161 5.554682 2.870693 14 H 5.868011 6.342161 7.739981 6.628771 4.487497 15 H 5.020661 5.554682 6.628771 5.571706 3.911299 16 C 1.333477 2.093546 1.086842 1.088455 2.521186 6 7 8 9 10 6 C 0.000000 7 H 2.173875 0.000000 8 H 2.164806 1.762412 0.000000 9 H 1.096871 2.513683 3.070870 0.000000 10 H 1.101008 3.070870 2.517112 1.762412 0.000000 11 C 1.504125 2.792477 2.737600 2.144137 2.139671 12 C 2.521186 3.557503 3.948516 2.651568 3.221206 13 H 2.209306 3.208913 2.624018 3.098036 2.557355 14 H 3.511655 4.378199 4.660899 3.735707 4.134139 15 H 2.789123 3.770521 4.506720 2.464065 3.537461 16 C 3.601667 2.651568 3.221206 3.557503 3.948516 11 12 13 14 15 11 C 0.000000 12 C 1.333477 0.000000 13 H 1.092039 2.093546 0.000000 14 H 2.118911 1.086842 2.437063 0.000000 15 H 2.117914 1.088455 3.076540 1.849697 0.000000 16 C 4.900825 5.749292 5.379961 6.731537 5.695604 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075369 1.936786 -0.337807 2 1 0 -0.695288 2.154976 -1.209955 3 1 0 -0.395233 3.849756 0.515433 4 1 0 0.681383 2.701240 1.486610 5 6 0 0.532469 0.561575 -0.296327 6 6 0 -0.532469 -0.561575 -0.296327 7 1 0 1.170159 0.458670 0.590177 8 1 0 1.185497 0.422564 -1.171798 9 1 0 -1.170159 -0.458670 0.590177 10 1 0 -1.185497 -0.422564 -1.171798 11 6 0 0.075369 -1.936786 -0.337807 12 6 0 -0.075369 -2.873658 0.599056 13 1 0 0.695288 -2.154976 -1.209955 14 1 0 0.395233 -3.849756 0.515433 15 1 0 -0.681383 -2.701240 1.486610 16 6 0 0.075369 2.873658 0.599056 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7804067 1.3830603 1.3455303 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18741 -10.18724 -10.18691 -10.18689 -10.17589 Alpha occ. eigenvalues -- -10.17589 -0.80860 -0.76777 -0.70919 -0.63019 Alpha occ. eigenvalues -- -0.55404 -0.54938 -0.47639 -0.45429 -0.42845 Alpha occ. eigenvalues -- -0.42756 -0.38940 -0.36545 -0.35971 -0.33974 Alpha occ. eigenvalues -- -0.32882 -0.25969 -0.24548 Alpha virt. eigenvalues -- 0.01932 0.02840 0.10682 0.12477 0.12890 Alpha virt. eigenvalues -- 0.12993 0.15203 0.17360 0.18031 0.18176 Alpha virt. eigenvalues -- 0.19954 0.20473 0.24524 0.29826 0.30923 Alpha virt. eigenvalues -- 0.37474 0.37853 0.50011 0.50142 0.52789 Alpha virt. eigenvalues -- 0.53733 0.54760 0.58091 0.60557 0.61203 Alpha virt. eigenvalues -- 0.65032 0.67140 0.67546 0.68903 0.70413 Alpha virt. eigenvalues -- 0.71493 0.74648 0.82796 0.84880 0.85619 Alpha virt. eigenvalues -- 0.86665 0.88861 0.90226 0.90967 0.93427 Alpha virt. eigenvalues -- 0.94665 0.94790 0.96700 0.98187 1.12228 Alpha virt. eigenvalues -- 1.13603 1.21557 1.24001 1.27502 1.35312 Alpha virt. eigenvalues -- 1.44351 1.48255 1.52693 1.52806 1.62135 Alpha virt. eigenvalues -- 1.68755 1.70514 1.80173 1.85676 1.86620 Alpha virt. eigenvalues -- 1.92464 1.92951 1.98330 1.99663 2.05626 Alpha virt. eigenvalues -- 2.05658 2.14765 2.18871 2.24124 2.25400 Alpha virt. eigenvalues -- 2.34327 2.35184 2.43057 2.44987 2.52946 Alpha virt. eigenvalues -- 2.60307 2.61711 2.74825 2.81613 2.86281 Alpha virt. eigenvalues -- 2.93097 4.10222 4.13142 4.18579 4.32593 Alpha virt. eigenvalues -- 4.39061 4.51432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.772277 0.366140 -0.024976 -0.035139 0.385945 -0.040672 2 H 0.366140 0.611361 -0.008281 0.006127 -0.057082 -0.002072 3 H -0.024976 -0.008281 0.568607 -0.043724 0.004938 -0.000103 4 H -0.035139 0.006127 -0.043724 0.573569 -0.012175 0.000173 5 C 0.385945 -0.057082 0.004938 -0.012175 5.057236 0.350922 6 C -0.040672 -0.002072 -0.000103 0.000173 0.350922 5.057236 7 H -0.037125 0.005277 0.000060 0.006857 0.366386 -0.036612 8 H -0.033901 -0.001816 -0.000214 0.000164 0.365650 -0.046333 9 H 0.000809 -0.000163 -0.000044 0.000069 -0.036612 0.366386 10 H -0.002573 0.004488 0.000006 0.000020 -0.046333 0.365650 11 C 0.004145 -0.000021 0.000002 -0.000008 -0.040672 0.385945 12 C -0.000014 -0.000001 0.000000 -0.000001 -0.001348 -0.032849 13 H -0.000021 0.000004 0.000000 0.000000 -0.002072 -0.057082 14 H 0.000002 0.000000 0.000000 0.000000 -0.000103 0.004938 15 H -0.000008 0.000000 0.000000 0.000000 0.000173 -0.012175 16 C 0.687123 -0.047005 0.365701 0.368815 -0.032849 -0.001348 7 8 9 10 11 12 1 C -0.037125 -0.033901 0.000809 -0.002573 0.004145 -0.000014 2 H 0.005277 -0.001816 -0.000163 0.004488 -0.000021 -0.000001 3 H 0.000060 -0.000214 -0.000044 0.000006 0.000002 0.000000 4 H 0.006857 0.000164 0.000069 0.000020 -0.000008 -0.000001 5 C 0.366386 0.365650 -0.036612 -0.046333 -0.040672 -0.001348 6 C -0.036612 -0.046333 0.366386 0.365650 0.385945 -0.032849 7 H 0.587671 -0.035359 -0.004915 0.005782 0.000809 0.001449 8 H -0.035359 0.605642 0.005782 -0.004219 -0.002573 0.000132 9 H -0.004915 0.005782 0.587671 -0.035359 -0.037125 -0.006361 10 H 0.005782 -0.004219 -0.035359 0.605642 -0.033901 0.000676 11 C 0.000809 -0.002573 -0.037125 -0.033901 4.772277 0.687123 12 C 0.001449 0.000132 -0.006361 0.000676 0.687123 5.004070 13 H -0.000163 0.004488 0.005277 -0.001816 0.366140 -0.047005 14 H -0.000044 0.000006 0.000060 -0.000214 -0.024976 0.365701 15 H 0.000069 0.000020 0.006857 0.000164 -0.035139 0.368815 16 C -0.006361 0.000676 0.001449 0.000132 -0.000014 0.000002 13 14 15 16 1 C -0.000021 0.000002 -0.000008 0.687123 2 H 0.000004 0.000000 0.000000 -0.047005 3 H 0.000000 0.000000 0.000000 0.365701 4 H 0.000000 0.000000 0.000000 0.368815 5 C -0.002072 -0.000103 0.000173 -0.032849 6 C -0.057082 0.004938 -0.012175 -0.001348 7 H -0.000163 -0.000044 0.000069 -0.006361 8 H 0.004488 0.000006 0.000020 0.000676 9 H 0.005277 0.000060 0.006857 0.001449 10 H -0.001816 -0.000214 0.000164 0.000132 11 C 0.366140 -0.024976 -0.035139 -0.000014 12 C -0.047005 0.365701 0.368815 0.000002 13 H 0.611361 -0.008281 0.006127 -0.000001 14 H -0.008281 0.568607 -0.043724 0.000000 15 H 0.006127 -0.043724 0.573569 -0.000001 16 C -0.000001 0.000000 -0.000001 5.004070 Mulliken charges: 1 1 C -0.042011 2 H 0.123044 3 H 0.138029 4 H 0.135253 5 C -0.302003 6 C -0.302003 7 H 0.146220 8 H 0.141858 9 H 0.146220 10 H 0.141858 11 C -0.042011 12 C -0.340389 13 H 0.123044 14 H 0.138029 15 H 0.135253 16 C -0.340389 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081033 5 C -0.013925 6 C -0.013925 11 C 0.081033 12 C -0.067107 16 C -0.067107 Electronic spatial extent (au): = 912.0059 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2610 Tot= 0.2610 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2915 YY= -38.4828 ZZ= -36.7670 XY= -1.4012 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1110 YY= -0.3024 ZZ= 1.4134 XY= -1.4012 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5124 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4694 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.4490 XYZ= 4.6769 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.9262 YYYY= -1001.1221 ZZZZ= -121.2750 XXXY= -11.3297 XXXZ= 0.0000 YYYX= -43.3143 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -199.0564 XXZZ= -33.9480 YYZZ= -190.6195 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.8733 N-N= 2.116607558969D+02 E-N=-9.652924170370D+02 KE= 2.322226686631D+02 Symmetry A KE= 1.174773494741D+02 Symmetry B KE= 1.147453191890D+02 1|1| IMPERIAL COLLEGE-CHWS-129|FOpt|RB3LYP|6-31G(d)|C6H10|KK2311|25-No v-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||cope_KK_opt_6-31G_B( d)||0,1|C,-0.0754002146,1.9367848323,-0.337382264|H,-0.6953234583,2.15 49649896,-1.2095306467|H,-0.3952959234,3.8497491053,0.5158578388|H,0.6 813395898,2.701250578,1.4870350762|C,0.5324602938,0.5615836712,-0.2959 022382|C,-0.5324602938,-0.5615836712,-0.2959022382|H,1.1701516072,0.45 86885424,0.590601669|H,1.1854900188,0.422582809,-1.1713734574|H,-1.170 1516072,-0.4586885424,0.590601669|H,-1.1854900188,-0.422582809,-1.1713 734574|C,0.0754002146,-1.9367848323,-0.337382264|C,-0.0753221686,-2.87 36590595,0.5994804123|H,0.6953234583,-2.1549649896,-1.2095306467|H,0.3 952959234,-3.8497491053,0.5158578388|H,-0.6813395898,-2.701250578,1.48 70350762|C,0.0753221686,2.8736590595,0.5994804123||Version=EM64W-G09Re vD.01|State=1-A|HF=-234.6117835|RMSD=7.330e-009|RMSF=1.260e-005|Dipole =0.,0.,-0.1026813|Quadrupole=-0.8259928,-0.224836,1.0508288,-1.0417587 ,0.,0.|PG=C02 [X(C6H10)]||@ WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 25 14:06:29 2013.