Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5076. 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 13-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisat ionchairboat\IRC\51IRCOPTIMISATIONPART1.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; ---------------------- 51IRCOPTIMISATIONPART1 ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.34426 1.62295 0. H -1.90787 0.84238 0.47483 H -1.0282 1.43618 -1.00948 C -1.05065 2.74436 0.62221 H -1.37488 2.89076 1.63873 C -0.23236 3.86763 0.03752 H -0.70019 4.81878 0.27224 H -0.18725 3.78015 -1.0423 C 2.30675 1.60866 0.65613 H 2.86456 0.8228 0.1832 H 1.98592 1.42507 1.66469 C 2.02535 2.73256 0.03275 H 2.35393 2.87569 -0.98285 C 1.21521 3.86316 0.61469 H 1.68983 4.81037 0.37779 H 1.16936 3.7786 1.69471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0735 estimate D2E/DX2 ! ! R2 R(1,3) 1.0742 estimate D2E/DX2 ! ! R3 R(1,4) 1.3156 estimate D2E/DX2 ! ! R4 R(4,5) 1.077 estimate D2E/DX2 ! ! R5 R(4,6) 1.5077 estimate D2E/DX2 ! ! R6 R(6,7) 1.0857 estimate D2E/DX2 ! ! R7 R(6,8) 1.0843 estimate D2E/DX2 ! ! R8 R(6,14) 1.5584 estimate D2E/DX2 ! ! R9 R(9,10) 1.0735 estimate D2E/DX2 ! ! R10 R(9,11) 1.0742 estimate D2E/DX2 ! ! R11 R(9,12) 1.3156 estimate D2E/DX2 ! ! R12 R(12,13) 1.077 estimate D2E/DX2 ! ! R13 R(12,14) 1.5077 estimate D2E/DX2 ! ! R14 R(14,15) 1.0856 estimate D2E/DX2 ! ! R15 R(14,16) 1.0843 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3424 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8543 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8025 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6744 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.9423 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.3497 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.5727 estimate D2E/DX2 ! ! A8 A(4,6,8) 110.4063 estimate D2E/DX2 ! ! A9 A(4,6,14) 111.0008 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.6928 estimate D2E/DX2 ! ! A11 A(7,6,14) 108.8271 estimate D2E/DX2 ! ! A12 A(8,6,14) 109.2655 estimate D2E/DX2 ! ! A13 A(10,9,11) 116.3417 estimate D2E/DX2 ! ! A14 A(10,9,12) 121.8541 estimate D2E/DX2 ! ! A15 A(11,9,12) 121.8033 estimate D2E/DX2 ! ! A16 A(9,12,13) 119.6756 estimate D2E/DX2 ! ! A17 A(9,12,14) 124.9332 estimate D2E/DX2 ! ! A18 A(13,12,14) 115.3568 estimate D2E/DX2 ! ! A19 A(6,14,12) 110.9968 estimate D2E/DX2 ! ! A20 A(6,14,15) 108.8311 estimate D2E/DX2 ! ! A21 A(6,14,16) 109.2595 estimate D2E/DX2 ! ! A22 A(12,14,15) 109.5799 estimate D2E/DX2 ! ! A23 A(12,14,16) 110.4073 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.6907 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.3899 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 178.18 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -179.2616 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -1.4715 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 136.5776 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 18.1258 estimate D2E/DX2 ! ! D7 D(1,4,6,14) -103.1997 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -45.547 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -163.9988 estimate D2E/DX2 ! ! D10 D(5,4,6,14) 74.6757 estimate D2E/DX2 ! ! D11 D(4,6,14,12) 73.6212 estimate D2E/DX2 ! ! D12 D(4,6,14,15) -165.7053 estimate D2E/DX2 ! ! D13 D(4,6,14,16) -48.3662 estimate D2E/DX2 ! ! D14 D(7,6,14,12) -165.7144 estimate D2E/DX2 ! ! D15 D(7,6,14,15) -45.0409 estimate D2E/DX2 ! ! D16 D(7,6,14,16) 72.2982 estimate D2E/DX2 ! ! D17 D(8,6,14,12) -48.3717 estimate D2E/DX2 ! ! D18 D(8,6,14,15) 72.3018 estimate D2E/DX2 ! ! D19 D(8,6,14,16) -170.3591 estimate D2E/DX2 ! ! D20 D(10,9,12,13) 0.3918 estimate D2E/DX2 ! ! D21 D(10,9,12,14) 178.1548 estimate D2E/DX2 ! ! D22 D(11,9,12,13) -179.257 estimate D2E/DX2 ! ! D23 D(11,9,12,14) -1.494 estimate D2E/DX2 ! ! D24 D(9,12,14,6) -102.9425 estimate D2E/DX2 ! ! D25 D(9,12,14,15) 136.8277 estimate D2E/DX2 ! ! D26 D(9,12,14,16) 18.3733 estimate D2E/DX2 ! ! D27 D(13,12,14,6) 74.9067 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -45.3231 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -163.7775 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 -1.344262 1.622951 0.000000 2 1 0 -1.907869 0.842384 0.474826 3 1 0 -1.028204 1.436183 -1.009478 4 6 0 -1.050650 2.744356 0.622206 5 1 0 -1.374878 2.890762 1.638726 6 6 0 -0.232364 3.867626 0.037524 7 1 0 -0.700192 4.818776 0.272240 8 1 0 -0.187247 3.780154 -1.042295 9 6 0 2.306746 1.608664 0.656127 10 1 0 2.864557 0.822801 0.183196 11 1 0 1.985918 1.425073 1.664693 12 6 0 2.025350 2.732560 0.032745 13 1 0 2.353929 2.875688 -0.982846 14 6 0 1.215208 3.863160 0.614688 15 1 0 1.689833 4.810369 0.377789 16 1 0 1.169364 3.778601 1.694713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073498 0.000000 3 H 1.074160 1.824710 0.000000 4 C 1.315636 2.091421 2.091462 0.000000 5 H 2.072126 2.415491 3.041211 1.076973 0.000000 6 C 2.505253 3.485777 2.764324 1.507707 2.196235 7 H 3.271428 4.160675 3.632124 2.132725 2.457585 8 H 2.660561 3.727290 2.490479 2.142173 3.064206 9 C 3.709524 4.287544 3.731740 3.544440 4.020402 10 H 4.288118 4.781368 4.117317 4.383372 4.936379 11 H 3.728332 4.113014 4.029422 3.471028 3.666588 12 C 3.547758 4.386161 3.477214 3.131993 3.763742 13 H 4.026407 4.941868 3.675827 3.766245 4.558165 14 C 3.456482 4.347213 3.682530 2.527032 2.950044 15 H 4.416796 5.357031 4.549436 3.440697 3.829792 16 H 3.719838 4.424800 4.198676 2.673648 2.695285 6 7 8 9 10 6 C 0.000000 7 H 1.085652 0.000000 8 H 1.084295 1.752099 0.000000 9 C 3.454368 4.415186 3.717527 0.000000 10 H 4.345469 5.355668 4.422813 1.073498 0.000000 11 H 3.678929 4.546574 4.194858 1.074170 1.824711 12 C 2.526988 3.440674 2.673715 1.315649 2.091431 13 H 2.951950 3.831251 2.697993 2.072151 2.415521 14 C 1.558398 2.167771 2.172409 2.505180 3.485731 15 H 2.167807 2.392369 2.569321 3.272456 4.161555 16 H 2.172336 2.569170 3.054768 2.661001 3.727615 11 12 13 14 15 11 H 0.000000 12 C 2.091490 0.000000 13 H 3.041246 1.076975 0.000000 14 C 2.764195 1.507728 2.196338 0.000000 15 H 3.633733 2.132819 2.456693 1.085631 0.000000 16 H 2.491336 2.142207 3.063947 1.084300 1.752062 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.842241 -1.124251 -0.230201 2 1 0 -2.377182 -1.907130 0.273123 3 1 0 -1.580035 -1.308930 -1.255366 4 6 0 -1.519313 -0.002569 0.376794 5 1 0 -1.789173 0.141715 1.409378 6 6 0 -0.737014 1.123947 -0.249426 7 1 0 -1.194618 2.073338 0.011143 8 1 0 -0.749435 1.037767 -1.330220 9 6 0 1.838659 -1.127492 0.229724 10 1 0 2.372855 -1.911055 -0.273328 11 1 0 1.572809 -1.313185 1.253777 12 6 0 1.520783 -0.003846 -0.376332 13 1 0 1.794124 0.141416 -1.407864 14 6 0 0.739360 1.123524 0.249494 15 1 0 1.197646 2.072506 -0.011280 16 1 0 0.751609 1.037672 1.330321 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0808798 2.6084163 1.9504631 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 221.3714484678 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= 4.38D-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) = -234.607085878 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0090 ********************************************************************** 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 -- -10.18324 -10.18306 -10.17820 -10.17819 -10.16678 Alpha occ. eigenvalues -- -10.16676 -0.80960 -0.76450 -0.71077 -0.63142 Alpha occ. eigenvalues -- -0.55127 -0.55120 -0.47409 -0.45586 -0.43395 Alpha occ. eigenvalues -- -0.41658 -0.40057 -0.36204 -0.36083 -0.33082 Alpha occ. eigenvalues -- -0.32865 -0.25150 -0.24978 Alpha virt. eigenvalues -- 0.02606 0.03421 0.11963 0.12056 0.13289 Alpha virt. eigenvalues -- 0.15303 0.15815 0.17188 0.18408 0.19732 Alpha virt. eigenvalues -- 0.20104 0.20163 0.23522 0.30195 0.30946 Alpha virt. eigenvalues -- 0.37438 0.38375 0.47338 0.50221 0.51435 Alpha virt. eigenvalues -- 0.53392 0.54295 0.58182 0.62710 0.64223 Alpha virt. eigenvalues -- 0.64503 0.66473 0.67945 0.68367 0.73801 Alpha virt. eigenvalues -- 0.74709 0.77789 0.82262 0.85993 0.86815 Alpha virt. eigenvalues -- 0.87015 0.89579 0.91099 0.93009 0.93115 Alpha virt. eigenvalues -- 0.94471 0.97679 0.99460 1.00092 1.07501 Alpha virt. eigenvalues -- 1.12671 1.18642 1.23203 1.32722 1.38576 Alpha virt. eigenvalues -- 1.46707 1.50288 1.51365 1.57988 1.59370 Alpha virt. eigenvalues -- 1.67711 1.72162 1.78963 1.86219 1.90220 Alpha virt. eigenvalues -- 1.90422 1.95742 2.00610 2.00995 2.06074 Alpha virt. eigenvalues -- 2.12036 2.20440 2.21710 2.23058 2.26422 Alpha virt. eigenvalues -- 2.29789 2.42339 2.45200 2.50034 2.54420 Alpha virt. eigenvalues -- 2.57945 2.65672 2.77637 2.80103 2.89586 Alpha virt. eigenvalues -- 2.90827 4.09505 4.18351 4.18923 4.37421 Alpha virt. eigenvalues -- 4.43399 4.50766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978284 0.365748 0.371051 0.699548 -0.049147 -0.036824 2 H 0.365748 0.574777 -0.045972 -0.025349 -0.009271 0.005579 3 H 0.371051 -0.045972 0.574559 -0.035049 0.006690 -0.013453 4 C 0.699548 -0.025349 -0.035049 4.752834 0.370038 0.404235 5 H -0.049147 -0.009271 0.006690 0.370038 0.614046 -0.057662 6 C -0.036824 0.005579 -0.013453 0.404235 -0.057662 5.055094 7 H 0.003224 -0.000224 0.000157 -0.032129 -0.003840 0.360207 8 H -0.007419 0.000021 0.006631 -0.037458 0.005487 0.371563 9 C 0.002353 0.000134 0.000294 0.001610 0.000053 -0.003346 10 H 0.000135 -0.000002 -0.000002 -0.000052 -0.000001 -0.000103 11 H 0.000299 -0.000002 0.000007 0.000751 0.000039 0.000075 12 C 0.001593 -0.000052 0.000735 -0.006466 -0.000166 -0.048056 13 H 0.000053 -0.000001 0.000037 -0.000164 0.000003 -0.001346 14 C -0.003302 -0.000104 0.000078 -0.048021 -0.001367 0.341261 15 H -0.000006 0.000005 -0.000017 0.005054 -0.000125 -0.034858 16 H 0.000275 -0.000009 0.000068 -0.005986 0.003533 -0.038886 7 8 9 10 11 12 1 C 0.003224 -0.007419 0.002353 0.000135 0.000299 0.001593 2 H -0.000224 0.000021 0.000134 -0.000002 -0.000002 -0.000052 3 H 0.000157 0.006631 0.000294 -0.000002 0.000007 0.000735 4 C -0.032129 -0.037458 0.001610 -0.000052 0.000751 -0.006466 5 H -0.003840 0.005487 0.000053 -0.000001 0.000039 -0.000166 6 C 0.360207 0.371563 -0.003346 -0.000103 0.000075 -0.048056 7 H 0.604211 -0.036214 -0.000004 0.000005 -0.000017 0.005061 8 H -0.036214 0.592220 0.000274 -0.000009 0.000069 -0.005967 9 C -0.000004 0.000274 4.978196 0.365754 0.371060 0.699556 10 H 0.000005 -0.000009 0.365754 0.574781 -0.045970 -0.025356 11 H -0.000017 0.000069 0.371060 -0.045970 0.574564 -0.035073 12 C 0.005061 -0.005967 0.699556 -0.025356 -0.035073 4.753086 13 H -0.000126 0.003511 -0.049143 -0.009270 0.006688 0.370070 14 C -0.034895 -0.038859 -0.036875 0.005578 -0.013438 0.404147 15 H -0.004371 -0.001298 0.003250 -0.000224 0.000156 -0.032086 16 H -0.001300 0.005471 -0.007433 0.000020 0.006617 -0.037440 13 14 15 16 1 C 0.000053 -0.003302 -0.000006 0.000275 2 H -0.000001 -0.000104 0.000005 -0.000009 3 H 0.000037 0.000078 -0.000017 0.000068 4 C -0.000164 -0.048021 0.005054 -0.005986 5 H 0.000003 -0.001367 -0.000125 0.003533 6 C -0.001346 0.341261 -0.034858 -0.038886 7 H -0.000126 -0.034895 -0.004371 -0.001300 8 H 0.003511 -0.038859 -0.001298 0.005471 9 C -0.049143 -0.036875 0.003250 -0.007433 10 H -0.009270 0.005578 -0.000224 0.000020 11 H 0.006688 -0.013438 0.000156 0.006617 12 C 0.370070 0.404147 -0.032086 -0.037440 13 H 0.613976 -0.057624 -0.003867 0.005484 14 C -0.057624 5.055198 0.360223 0.371600 15 H -0.003867 0.360223 0.604171 -0.036224 16 H 0.005484 0.371600 -0.036224 0.592204 Mulliken charges: 1 1 C -0.325866 2 H 0.134722 3 H 0.134186 4 C -0.043395 5 H 0.121690 6 C -0.303479 7 H 0.140257 8 H 0.141976 9 C -0.325736 10 H 0.134717 11 H 0.134174 12 C -0.043588 13 H 0.121719 14 C -0.303601 15 H 0.140217 16 H 0.142006 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056958 4 C 0.078295 6 C -0.021246 9 C -0.056844 12 C 0.078131 14 C -0.021377 Electronic spatial extent (au): = 681.8844 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.3933 Z= -0.0001 Tot= 0.3933 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6010 YY= -36.6584 ZZ= -36.1304 XY= 0.0067 XZ= -1.4164 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8044 YY= 1.1382 ZZ= 1.6662 XY= 0.0067 XZ= -1.4164 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -0.0093 ZZZ= -0.0001 XYY= 0.0049 XXY= -3.3725 XXZ= -0.0239 XZZ= -0.0078 YZZ= -0.5119 YYZ= 0.0027 XYZ= -0.3695 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -582.1925 YYYY= -284.2771 ZZZZ= -96.5118 XXXY= 0.0904 XXXZ= -13.2216 YYYX= -0.0220 YYYZ= -0.0035 ZZZX= -1.7320 ZZZY= 0.0006 XXYY= -127.0566 XXZZ= -103.9630 YYZZ= -64.9072 XXYZ= 0.0131 YYXZ= -2.1064 ZZXY= 0.0127 N-N= 2.213714484678D+02 E-N=-9.850581636204D+02 KE= 2.325062570524D+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 -0.003965137 -0.010521146 -0.004587983 2 1 -0.005302832 -0.007382632 0.004246623 3 1 0.002657296 -0.001581123 -0.009479826 4 6 0.006878855 0.018931181 -0.002104048 5 1 -0.002933404 0.000910277 0.009734002 6 6 0.003327793 -0.007640913 0.010407658 7 1 -0.003318088 0.007584490 0.001104350 8 1 -0.000114718 -0.000279259 -0.008311024 9 6 0.003863914 -0.010548444 0.004604365 10 1 0.005247825 -0.007432674 -0.004228847 11 1 -0.002697047 -0.001548834 0.009462888 12 6 -0.006703724 0.018978601 0.002068141 13 1 0.002962937 0.000875235 -0.009720070 14 6 -0.003382853 -0.007639757 -0.010386865 15 1 0.003374248 0.007556495 -0.001119749 16 1 0.000104937 -0.000261497 0.008310387 ------------------------------------------------------------------- Cartesian Forces: Max 0.018978601 RMS 0.007005742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022730897 RMS 0.005528996 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 0.00664 0.00664 0.01730 0.01731 Eigenvalues --- 0.03205 0.03205 0.03205 0.03205 0.04242 Eigenvalues --- 0.04242 0.05451 0.05451 0.09053 0.09054 Eigenvalues --- 0.12642 0.12643 0.15993 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21948 0.21948 Eigenvalues --- 0.22002 0.22002 0.26949 0.31580 0.31582 Eigenvalues --- 0.35320 0.35322 0.35480 0.35480 0.36362 Eigenvalues --- 0.36363 0.36708 0.36709 0.36792 0.36792 Eigenvalues --- 0.63028 0.63031 RFO step: Lambda=-5.19861582D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09636798 RMS(Int)= 0.00130185 Iteration 2 RMS(Cart)= 0.00243279 RMS(Int)= 0.00007955 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00007954 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02862 0.01003 0.00000 0.02688 0.02688 2.05550 R2 2.02987 0.00997 0.00000 0.02677 0.02677 2.05664 R3 2.48619 0.02273 0.00000 0.03577 0.03577 2.52196 R4 2.03518 0.01019 0.00000 0.02764 0.02764 2.06282 R5 2.84915 0.00033 0.00000 0.00102 0.00102 2.85018 R6 2.05159 0.00831 0.00000 0.02320 0.02320 2.07478 R7 2.04902 0.00829 0.00000 0.02304 0.02304 2.07206 R8 2.94494 0.00220 0.00000 0.00802 0.00802 2.95296 R9 2.02862 0.01003 0.00000 0.02688 0.02688 2.05550 R10 2.02989 0.00996 0.00000 0.02675 0.02675 2.05663 R11 2.48622 0.02272 0.00000 0.03575 0.03575 2.52197 R12 2.03519 0.01019 0.00000 0.02762 0.02762 2.06280 R13 2.84919 0.00035 0.00000 0.00108 0.00108 2.85027 R14 2.05155 0.00831 0.00000 0.02319 0.02319 2.07474 R15 2.04903 0.00829 0.00000 0.02304 0.02304 2.07207 A1 2.03056 -0.00013 0.00000 -0.00076 -0.00077 2.02978 A2 2.12676 0.00029 0.00000 0.00178 0.00177 2.12853 A3 2.12585 -0.00016 0.00000 -0.00097 -0.00098 2.12487 A4 2.08871 -0.00137 0.00000 -0.00651 -0.00653 2.08219 A5 2.18066 0.00204 0.00000 0.00913 0.00911 2.18976 A6 2.01323 -0.00066 0.00000 -0.00224 -0.00226 2.01097 A7 1.91240 -0.00168 0.00000 -0.00747 -0.00736 1.90504 A8 1.92695 -0.00220 0.00000 -0.00403 -0.00432 1.92263 A9 1.93733 0.00685 0.00000 0.03448 0.03438 1.97171 A10 1.87959 0.00052 0.00000 -0.01121 -0.01130 1.86829 A11 1.89939 -0.00260 0.00000 -0.01556 -0.01552 1.88388 A12 1.90704 -0.00110 0.00000 0.00221 0.00200 1.90904 A13 2.03055 -0.00013 0.00000 -0.00075 -0.00076 2.02979 A14 2.12676 0.00029 0.00000 0.00179 0.00177 2.12853 A15 2.12587 -0.00017 0.00000 -0.00099 -0.00100 2.12487 A16 2.08873 -0.00138 0.00000 -0.00654 -0.00656 2.08217 A17 2.18050 0.00205 0.00000 0.00920 0.00918 2.18967 A18 2.01336 -0.00067 0.00000 -0.00227 -0.00229 2.01106 A19 1.93726 0.00686 0.00000 0.03453 0.03443 1.97169 A20 1.89946 -0.00260 0.00000 -0.01561 -0.01557 1.88390 A21 1.90694 -0.00110 0.00000 0.00221 0.00200 1.90894 A22 1.91253 -0.00169 0.00000 -0.00751 -0.00739 1.90514 A23 1.92697 -0.00220 0.00000 -0.00400 -0.00429 1.92268 A24 1.87956 0.00052 0.00000 -0.01121 -0.01130 1.86826 D1 0.00681 -0.00009 0.00000 -0.00482 -0.00481 0.00199 D2 3.10983 0.00020 0.00000 0.00758 0.00757 3.11740 D3 -3.12871 -0.00043 0.00000 -0.01393 -0.01392 3.14056 D4 -0.02568 -0.00014 0.00000 -0.00152 -0.00153 -0.02722 D5 2.38373 -0.00123 0.00000 -0.05596 -0.05595 2.32778 D6 0.31635 0.00050 0.00000 -0.03515 -0.03516 0.28119 D7 -1.80117 -0.00122 0.00000 -0.05830 -0.05832 -1.85949 D8 -0.79495 -0.00097 0.00000 -0.04413 -0.04411 -0.83906 D9 -2.86232 0.00076 0.00000 -0.02333 -0.02332 -2.88564 D10 1.30334 -0.00095 0.00000 -0.04647 -0.04648 1.25686 D11 1.28493 0.00039 0.00000 0.02058 0.02078 1.30571 D12 -2.89210 0.00089 0.00000 0.02270 0.02275 -2.86935 D13 -0.84415 -0.00059 0.00000 0.00160 0.00165 -0.84250 D14 -2.89226 0.00089 0.00000 0.02274 0.02279 -2.86947 D15 -0.78611 0.00139 0.00000 0.02487 0.02477 -0.76135 D16 1.26184 -0.00009 0.00000 0.00377 0.00366 1.26551 D17 -0.84425 -0.00059 0.00000 0.00166 0.00171 -0.84253 D18 1.26190 -0.00009 0.00000 0.00379 0.00369 1.26559 D19 -2.97333 -0.00156 0.00000 -0.01731 -0.01742 -2.99074 D20 0.00684 -0.00010 0.00000 -0.00489 -0.00488 0.00196 D21 3.10939 0.00020 0.00000 0.00766 0.00765 3.11704 D22 -3.12862 -0.00044 0.00000 -0.01404 -0.01403 3.14053 D23 -0.02608 -0.00014 0.00000 -0.00149 -0.00150 -0.02758 D24 -1.79669 -0.00123 0.00000 -0.05900 -0.05902 -1.85571 D25 2.38809 -0.00124 0.00000 -0.05661 -0.05661 2.33149 D26 0.32068 0.00049 0.00000 -0.03581 -0.03582 0.28486 D27 1.30737 -0.00096 0.00000 -0.04704 -0.04704 1.26033 D28 -0.79104 -0.00097 0.00000 -0.04464 -0.04463 -0.83566 D29 -2.85846 0.00076 0.00000 -0.02384 -0.02383 -2.88229 Item Value Threshold Converged? Maximum Force 0.022731 0.000450 NO RMS Force 0.005529 0.000300 NO Maximum Displacement 0.326551 0.001800 NO RMS Displacement 0.096838 0.001200 NO Predicted change in Energy=-2.706990D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.476026 1.638859 -0.035411 2 1 0 -2.080242 0.870075 0.441070 3 1 0 -1.199868 1.460956 -1.072979 4 6 0 -1.096016 2.741562 0.613202 5 1 0 -1.396478 2.879745 1.653497 6 6 0 -0.236242 3.840821 0.041162 7 1 0 -0.689112 4.812525 0.278108 8 1 0 -0.199122 3.761478 -1.051821 9 6 0 2.438889 1.623396 0.691572 10 1 0 3.037360 0.849033 0.216877 11 1 0 2.158555 1.448379 1.728505 12 6 0 2.070425 2.729229 0.041619 13 1 0 2.374742 2.864315 -0.997952 14 6 0 1.218741 3.836152 0.611113 15 1 0 1.678691 4.803970 0.372015 16 1 0 1.180938 3.759609 1.704277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087722 0.000000 3 H 1.088329 1.848389 0.000000 4 C 1.334563 2.121507 2.119892 0.000000 5 H 2.097269 2.444644 3.079820 1.091598 0.000000 6 C 2.528154 3.519317 2.798864 1.508248 2.206681 7 H 3.284765 4.183863 3.649564 2.136995 2.475420 8 H 2.677514 3.758662 2.508852 2.148709 3.087047 9 C 3.981872 4.588332 4.047293 3.708367 4.148945 10 H 4.588913 5.122553 4.471273 4.563281 5.083954 11 H 4.044485 4.467586 4.373497 3.675385 3.833105 12 C 3.711085 4.565528 3.680443 3.217640 3.826254 13 H 4.154111 5.088679 3.840948 3.828452 4.610045 14 C 3.536645 4.439574 3.785154 2.560515 2.973323 15 H 4.487333 5.441495 4.642181 3.465645 3.847272 16 H 3.818841 4.536562 4.320323 2.722386 2.723933 6 7 8 9 10 6 C 0.000000 7 H 1.097927 0.000000 8 H 1.096488 1.764512 0.000000 9 C 3.535015 4.486188 3.817056 0.000000 10 H 4.438259 5.440553 4.535058 1.087723 0.000000 11 H 3.782321 4.640079 4.317323 1.088323 1.848386 12 C 2.560537 3.465703 2.722498 1.334567 2.121512 13 H 2.974989 3.848512 2.726276 2.097257 2.444634 14 C 1.562639 2.168894 2.186610 2.528146 3.519329 15 H 2.168891 2.369680 2.576875 3.285736 4.184683 16 H 2.186537 2.576757 3.082312 2.677950 3.759004 11 12 13 14 15 11 H 0.000000 12 C 2.119888 0.000000 13 H 3.079802 1.091588 0.000000 14 C 2.798799 1.508300 2.206783 0.000000 15 H 3.651071 2.137093 2.474581 1.097903 0.000000 16 H 2.509603 2.148790 3.086868 1.096492 1.764474 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.979110 -1.106205 -0.228106 2 1 0 -2.546412 -1.877657 0.287811 3 1 0 -1.774425 -1.281987 -1.282461 4 6 0 -1.559182 -0.002868 0.394282 5 1 0 -1.787788 0.133104 1.452978 6 6 0 -0.744658 1.100071 -0.234119 7 1 0 -1.183515 2.069896 0.034741 8 1 0 -0.782600 1.022058 -1.327170 9 6 0 1.976596 -1.108528 0.227615 10 1 0 2.543654 -1.880236 -0.288190 11 1 0 1.768928 -1.285678 1.281152 12 6 0 1.560417 -0.003303 -0.393949 13 1 0 1.791969 0.134005 -1.451822 14 6 0 0.746120 1.099957 0.234307 15 1 0 1.185151 2.069667 -0.034593 16 1 0 0.783935 1.022082 1.327376 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1961309 2.3716666 1.8363950 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 217.9415027934 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= 4.55D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\51IRCOPTIMISATIONPART1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000025 -0.005845 -0.000164 Ang= -0.67 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) = -234.609673145 A.U. after 12 cycles NFock= 12 Conv=0.40D-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 -0.000452754 0.001024057 0.000783285 2 1 0.000123240 0.000611646 -0.000024698 3 1 0.000264769 0.000213375 0.000165854 4 6 0.001410336 0.000480205 -0.002041952 5 1 0.000251788 -0.000979006 0.000251715 6 6 0.001451390 -0.001928122 0.002739078 7 1 -0.000195141 0.000600399 -0.000350409 8 1 0.000196724 -0.000029911 -0.000529806 9 6 0.000472949 0.001025550 -0.000784649 10 1 -0.000117982 0.000613089 0.000024567 11 1 -0.000259764 0.000214180 -0.000162832 12 6 -0.001419371 0.000497692 0.002047550 13 1 -0.000268992 -0.000978897 -0.000255662 14 6 -0.001462607 -0.001928766 -0.002741987 15 1 0.000206083 0.000599049 0.000351181 16 1 -0.000200669 -0.000034539 0.000528765 ------------------------------------------------------------------- Cartesian Forces: Max 0.002741987 RMS 0.001002484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003193554 RMS 0.000725587 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= -2.59D-03 DEPred=-2.71D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 5.0454D-01 6.0624D-01 Trust test= 9.56D-01 RLast= 2.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00641 0.00664 0.01726 0.01727 Eigenvalues --- 0.03203 0.03205 0.03205 0.03212 0.04017 Eigenvalues --- 0.04053 0.05388 0.05412 0.09367 0.09371 Eigenvalues --- 0.12816 0.12866 0.15924 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.21764 0.21968 Eigenvalues --- 0.22001 0.22035 0.27044 0.31137 0.31581 Eigenvalues --- 0.35081 0.35321 0.35418 0.35480 0.36362 Eigenvalues --- 0.36394 0.36709 0.36716 0.36792 0.37769 Eigenvalues --- 0.63030 0.66839 RFO step: Lambda=-4.91275034D-04 EMin= 2.31454947D-03 Quartic linear search produced a step of 0.01524. Iteration 1 RMS(Cart)= 0.07549188 RMS(Int)= 0.00230506 Iteration 2 RMS(Cart)= 0.00330061 RMS(Int)= 0.00000525 Iteration 3 RMS(Cart)= 0.00000398 RMS(Int)= 0.00000457 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05550 -0.00051 0.00041 0.00006 0.00047 2.05596 R2 2.05664 -0.00012 0.00041 0.00114 0.00154 2.05819 R3 2.52196 -0.00195 0.00055 -0.00117 -0.00063 2.52133 R4 2.06282 0.00004 0.00042 0.00163 0.00205 2.06487 R5 2.85018 -0.00223 0.00002 -0.00710 -0.00708 2.84309 R6 2.07478 0.00054 0.00035 0.00280 0.00316 2.07794 R7 2.07206 0.00054 0.00035 0.00280 0.00315 2.07521 R8 2.95296 -0.00319 0.00012 -0.01154 -0.01142 2.94154 R9 2.05550 -0.00052 0.00041 0.00006 0.00047 2.05596 R10 2.05663 -0.00012 0.00041 0.00114 0.00155 2.05818 R11 2.52197 -0.00195 0.00054 -0.00117 -0.00063 2.52134 R12 2.06280 0.00004 0.00042 0.00163 0.00205 2.06486 R13 2.85027 -0.00225 0.00002 -0.00713 -0.00711 2.84316 R14 2.07474 0.00054 0.00035 0.00281 0.00316 2.07790 R15 2.07207 0.00054 0.00035 0.00280 0.00315 2.07522 A1 2.02978 0.00042 -0.00001 0.00260 0.00259 2.03238 A2 2.12853 -0.00019 0.00003 -0.00111 -0.00108 2.12745 A3 2.12487 -0.00023 -0.00002 -0.00150 -0.00151 2.12336 A4 2.08219 -0.00065 -0.00010 -0.00459 -0.00470 2.07749 A5 2.18976 -0.00018 0.00014 -0.00033 -0.00019 2.18957 A6 2.01097 0.00083 -0.00003 0.00499 0.00496 2.01593 A7 1.90504 0.00034 -0.00011 0.00458 0.00447 1.90951 A8 1.92263 -0.00027 -0.00007 -0.00301 -0.00307 1.91956 A9 1.97171 0.00021 0.00052 0.00338 0.00390 1.97562 A10 1.86829 -0.00009 -0.00017 -0.00297 -0.00314 1.86515 A11 1.88388 -0.00028 -0.00024 -0.00169 -0.00194 1.88193 A12 1.90904 0.00006 0.00003 -0.00058 -0.00055 1.90849 A13 2.02979 0.00042 -0.00001 0.00259 0.00258 2.03237 A14 2.12853 -0.00019 0.00003 -0.00112 -0.00109 2.12744 A15 2.12487 -0.00023 -0.00002 -0.00148 -0.00149 2.12337 A16 2.08217 -0.00065 -0.00010 -0.00460 -0.00470 2.07747 A17 2.18967 -0.00017 0.00014 -0.00028 -0.00015 2.18953 A18 2.01106 0.00083 -0.00003 0.00495 0.00492 2.01598 A19 1.97169 0.00021 0.00052 0.00337 0.00389 1.97558 A20 1.88390 -0.00028 -0.00024 -0.00170 -0.00195 1.88194 A21 1.90894 0.00007 0.00003 -0.00053 -0.00051 1.90843 A22 1.90514 0.00034 -0.00011 0.00453 0.00442 1.90956 A23 1.92268 -0.00027 -0.00007 -0.00302 -0.00308 1.91960 A24 1.86826 -0.00009 -0.00017 -0.00294 -0.00311 1.86515 D1 0.00199 0.00014 -0.00007 0.00362 0.00356 0.00555 D2 3.11740 0.00020 0.00012 0.00700 0.00711 3.12451 D3 3.14056 0.00012 -0.00021 0.00259 0.00238 -3.14024 D4 -0.02722 0.00018 -0.00002 0.00597 0.00594 -0.02128 D5 2.32778 -0.00044 -0.00085 -0.06160 -0.06246 2.26532 D6 0.28119 -0.00038 -0.00054 -0.05896 -0.05950 0.22169 D7 -1.85949 -0.00041 -0.00089 -0.05838 -0.05927 -1.91876 D8 -0.83906 -0.00040 -0.00067 -0.05846 -0.05914 -0.89820 D9 -2.88564 -0.00034 -0.00036 -0.05583 -0.05618 -2.94182 D10 1.25686 -0.00037 -0.00071 -0.05525 -0.05595 1.20091 D11 1.30571 -0.00052 0.00032 -0.06588 -0.06555 1.24016 D12 -2.86935 -0.00015 0.00035 -0.05924 -0.05889 -2.92824 D13 -0.84250 -0.00037 0.00003 -0.06394 -0.06391 -0.90641 D14 -2.86947 -0.00014 0.00035 -0.05916 -0.05882 -2.92828 D15 -0.76135 0.00023 0.00038 -0.05252 -0.05215 -0.81350 D16 1.26551 0.00001 0.00006 -0.05723 -0.05717 1.20833 D17 -0.84253 -0.00037 0.00003 -0.06393 -0.06390 -0.90643 D18 1.26559 0.00001 0.00006 -0.05728 -0.05723 1.20836 D19 -2.99074 -0.00021 -0.00027 -0.06199 -0.06226 -3.05300 D20 0.00196 0.00014 -0.00007 0.00358 0.00351 0.00547 D21 3.11704 0.00020 0.00012 0.00704 0.00715 3.12419 D22 3.14053 0.00012 -0.00021 0.00248 0.00227 -3.14039 D23 -0.02758 0.00018 -0.00002 0.00594 0.00591 -0.02167 D24 -1.85571 -0.00042 -0.00090 -0.05963 -0.06053 -1.91624 D25 2.33149 -0.00045 -0.00086 -0.06279 -0.06367 2.26782 D26 0.28486 -0.00039 -0.00055 -0.06016 -0.06071 0.22415 D27 1.26033 -0.00038 -0.00072 -0.05642 -0.05713 1.20320 D28 -0.83566 -0.00041 -0.00068 -0.05958 -0.06027 -0.89593 D29 -2.88229 -0.00035 -0.00036 -0.05695 -0.05731 -2.93960 Item Value Threshold Converged? Maximum Force 0.003194 0.000450 NO RMS Force 0.000726 0.000300 NO Maximum Displacement 0.188499 0.001800 NO RMS Displacement 0.075223 0.001200 NO Predicted change in Energy=-2.615683D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512926 1.661587 -0.086946 2 1 0 -2.104460 0.873692 0.374557 3 1 0 -1.297519 1.547869 -1.148505 4 6 0 -1.077300 2.714502 0.607152 5 1 0 -1.317425 2.784606 1.670817 6 6 0 -0.239094 3.836213 0.056976 7 1 0 -0.694555 4.799611 0.328145 8 1 0 -0.222590 3.789154 -1.040046 9 6 0 2.476360 1.645891 0.743119 10 1 0 3.061764 0.852518 0.283184 11 1 0 2.258304 1.534900 1.804424 12 6 0 2.051053 2.702020 0.047500 13 1 0 2.293582 2.769219 -1.015797 14 6 0 1.221405 3.831224 0.595414 15 1 0 1.684144 4.790580 0.322329 16 1 0 1.204491 3.786518 1.692532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087969 0.000000 3 H 1.089146 1.850780 0.000000 4 C 1.334231 2.120787 2.119400 0.000000 5 H 2.095024 2.439531 3.078716 1.092684 0.000000 6 C 2.524353 3.515250 2.794632 1.504500 2.207523 7 H 3.269438 4.171670 3.621862 2.138228 2.500196 8 H 2.664565 3.747327 2.488091 2.144451 3.091368 9 C 4.074758 4.660047 4.222560 3.713343 4.068181 10 H 4.660404 5.167075 4.640753 4.550141 4.983551 11 H 4.220842 4.638473 4.622103 3.735127 3.790179 12 C 3.715174 4.551707 3.738372 3.178043 3.740136 13 H 4.071746 4.986871 3.795434 3.741632 4.500834 14 C 3.556614 4.456137 3.820987 2.555632 2.949162 15 H 4.492144 5.449611 4.644227 3.466526 3.853799 16 H 3.881524 4.601171 4.398078 2.744784 2.713735 6 7 8 9 10 6 C 0.000000 7 H 1.099597 0.000000 8 H 1.098155 1.765140 0.000000 9 C 3.555558 4.491421 3.880410 0.000000 10 H 4.455251 5.448990 4.600190 1.087970 0.000000 11 H 3.819242 4.642964 4.396306 1.089144 1.850773 12 C 2.555632 3.466557 2.744825 1.334234 2.120787 13 H 2.950215 3.854561 2.715138 2.095009 2.439508 14 C 1.556598 2.163357 2.182114 2.524363 3.515266 15 H 2.163348 2.378724 2.548441 3.270128 4.172253 16 H 2.182075 2.548389 3.082782 2.664830 3.747542 11 12 13 14 15 11 H 0.000000 12 C 2.119411 0.000000 13 H 3.078707 1.092674 0.000000 14 C 2.794632 1.504536 2.207583 0.000000 15 H 3.622943 2.138279 2.499579 1.099576 0.000000 16 H 2.488539 2.144512 3.091288 1.098158 1.765124 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 -2.025214 -1.081991 -0.229571 2 1 0 -2.568791 -1.872607 0.283387 3 1 0 -1.908170 -1.193764 -1.306625 4 6 0 -1.531322 -0.028174 0.422896 5 1 0 -1.672624 0.039892 1.504265 6 6 0 -0.751524 1.097284 -0.200626 7 1 0 -1.183580 2.058664 0.112729 8 1 0 -0.836049 1.051454 -1.294563 9 6 0 2.023636 -1.083479 0.229198 10 1 0 2.567053 -1.874143 -0.283858 11 1 0 1.904755 -1.196422 1.305927 12 6 0 1.532142 -0.028228 -0.422768 13 1 0 1.675369 0.041018 -1.503799 14 6 0 0.752400 1.097247 0.200881 15 1 0 1.184472 2.058636 -0.112348 16 1 0 0.836862 1.051312 1.294822 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2719255 2.3307910 1.8276498 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 217.9208011541 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= 4.27D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\51IRCOPTIMISATIONPART1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000008 -0.008603 -0.000109 Ang= 0.99 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) = -234.610071247 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -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 -0.000480643 0.000797606 0.000302451 2 1 0.000373631 0.000607183 -0.000274275 3 1 0.000012656 0.000060767 0.000620669 4 6 -0.000234700 -0.000697611 -0.000354056 5 1 0.000452700 -0.000496018 -0.000446634 6 6 0.000890900 -0.000071222 0.000229693 7 1 -0.000085066 -0.000206783 -0.000361313 8 1 0.000057593 0.000004089 0.000257370 9 6 0.000498013 0.000799683 -0.000302541 10 1 -0.000367153 0.000611517 0.000273629 11 1 -0.000014462 0.000058505 -0.000620256 12 6 0.000219388 -0.000696596 0.000364746 13 1 -0.000466494 -0.000494280 0.000440976 14 6 -0.000885338 -0.000071848 -0.000235709 15 1 0.000088902 -0.000203146 0.000363915 16 1 -0.000059927 -0.000001845 -0.000258665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000890900 RMS 0.000426247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001465379 RMS 0.000406486 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= -3.98D-04 DEPred=-2.62D-04 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 8.4853D-01 8.2474D-01 Trust test= 1.52D+00 RLast= 2.75D-01 DXMaxT set to 8.25D-01 ITU= 1 1 0 Eigenvalues --- 0.00155 0.00323 0.00664 0.01719 0.01720 Eigenvalues --- 0.03196 0.03205 0.03205 0.03213 0.03991 Eigenvalues --- 0.04173 0.05337 0.05405 0.09402 0.09472 Eigenvalues --- 0.12828 0.12892 0.15978 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16081 0.21433 0.21966 Eigenvalues --- 0.22001 0.22035 0.27737 0.31581 0.33566 Eigenvalues --- 0.35321 0.35383 0.35480 0.35828 0.36362 Eigenvalues --- 0.36525 0.36709 0.36769 0.36792 0.40306 Eigenvalues --- 0.63030 0.66411 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.58138998D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.66178 -1.66178 Iteration 1 RMS(Cart)= 0.20506917 RMS(Int)= 0.01587653 Iteration 2 RMS(Cart)= 0.02338509 RMS(Int)= 0.00017121 Iteration 3 RMS(Cart)= 0.00027260 RMS(Int)= 0.00003966 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05596 -0.00076 0.00077 -0.00261 -0.00183 2.05413 R2 2.05819 -0.00061 0.00257 -0.00226 0.00030 2.05849 R3 2.52133 -0.00146 -0.00104 -0.00154 -0.00258 2.51875 R4 2.06487 -0.00057 0.00341 -0.00222 0.00119 2.06606 R5 2.84309 -0.00033 -0.01177 0.00205 -0.00971 2.83338 R6 2.07794 -0.00023 0.00525 -0.00111 0.00413 2.08207 R7 2.07521 -0.00026 0.00523 -0.00128 0.00396 2.07917 R8 2.94154 -0.00092 -0.01897 -0.00055 -0.01952 2.92202 R9 2.05596 -0.00076 0.00077 -0.00261 -0.00184 2.05413 R10 2.05818 -0.00061 0.00258 -0.00226 0.00031 2.05850 R11 2.52134 -0.00147 -0.00105 -0.00154 -0.00259 2.51875 R12 2.06486 -0.00056 0.00341 -0.00220 0.00121 2.06606 R13 2.84316 -0.00034 -0.01182 0.00199 -0.00983 2.83333 R14 2.07790 -0.00023 0.00525 -0.00108 0.00417 2.08207 R15 2.07522 -0.00026 0.00523 -0.00129 0.00395 2.07916 A1 2.03238 0.00009 0.00431 -0.00029 0.00401 2.03639 A2 2.12745 -0.00005 -0.00180 0.00012 -0.00168 2.12576 A3 2.12336 -0.00004 -0.00251 0.00019 -0.00233 2.12103 A4 2.07749 -0.00020 -0.00780 -0.00102 -0.00887 2.06862 A5 2.18957 -0.00005 -0.00032 0.00066 0.00029 2.18986 A6 2.01593 0.00025 0.00824 0.00059 0.00878 2.02470 A7 1.90951 -0.00014 0.00742 -0.00662 0.00081 1.91032 A8 1.91956 -0.00026 -0.00511 0.00022 -0.00497 1.91459 A9 1.97562 0.00060 0.00649 0.01021 0.01665 1.99227 A10 1.86515 -0.00001 -0.00522 -0.00468 -0.00991 1.85524 A11 1.88193 -0.00024 -0.00323 -0.00515 -0.00841 1.87352 A12 1.90849 0.00003 -0.00092 0.00504 0.00409 1.91257 A13 2.03237 0.00009 0.00429 -0.00028 0.00400 2.03637 A14 2.12744 -0.00005 -0.00181 0.00013 -0.00168 2.12575 A15 2.12337 -0.00004 -0.00248 0.00017 -0.00231 2.12106 A16 2.07747 -0.00020 -0.00781 -0.00099 -0.00886 2.06862 A17 2.18953 -0.00005 -0.00024 0.00068 0.00038 2.18991 A18 2.01598 0.00025 0.00817 0.00055 0.00867 2.02465 A19 1.97558 0.00060 0.00647 0.01022 0.01664 1.99222 A20 1.88194 -0.00024 -0.00325 -0.00514 -0.00842 1.87352 A21 1.90843 0.00003 -0.00084 0.00506 0.00418 1.91261 A22 1.90956 -0.00014 0.00734 -0.00662 0.00074 1.91030 A23 1.91960 -0.00026 -0.00512 0.00016 -0.00504 1.91455 A24 1.86515 -0.00001 -0.00517 -0.00466 -0.00984 1.85531 D1 0.00555 0.00000 0.00591 -0.00624 -0.00027 0.00528 D2 3.12451 0.00009 0.01182 0.00658 0.01835 -3.14033 D3 -3.14024 0.00006 0.00395 -0.00157 0.00244 -3.13781 D4 -0.02128 0.00015 0.00987 0.01124 0.02105 -0.00022 D5 2.26532 -0.00047 -0.10380 -0.10865 -0.21251 2.05280 D6 0.22169 -0.00022 -0.09888 -0.09921 -0.19814 0.02355 D7 -1.91876 -0.00049 -0.09849 -0.11313 -0.21162 -2.13038 D8 -0.89820 -0.00039 -0.09828 -0.09625 -0.19451 -1.09271 D9 -2.94182 -0.00014 -0.09336 -0.08681 -0.18014 -3.12196 D10 1.20091 -0.00040 -0.09297 -0.10073 -0.19362 1.00729 D11 1.24016 0.00000 -0.10894 0.01659 -0.09227 1.14789 D12 -2.92824 0.00003 -0.09786 0.01118 -0.08666 -3.01490 D13 -0.90641 -0.00010 -0.10621 0.00553 -0.10067 -1.00708 D14 -2.92828 0.00003 -0.09774 0.01115 -0.08656 -3.01484 D15 -0.81350 0.00006 -0.08666 0.00574 -0.08095 -0.89445 D16 1.20833 -0.00007 -0.09501 0.00009 -0.09496 1.11337 D17 -0.90643 -0.00011 -0.10618 0.00546 -0.10070 -1.00713 D18 1.20836 -0.00007 -0.09510 0.00005 -0.09509 1.11326 D19 -3.05300 -0.00021 -0.10346 -0.00560 -0.10910 3.12108 D20 0.00547 0.00000 0.00584 -0.00615 -0.00025 0.00522 D21 3.12419 0.00009 0.01189 0.00677 0.01860 -3.14039 D22 -3.14039 0.00006 0.00377 -0.00132 0.00250 -3.13789 D23 -0.02167 0.00015 0.00982 0.01160 0.02136 -0.00031 D24 -1.91624 -0.00049 -0.10059 -0.11447 -0.21507 -2.13130 D25 2.26782 -0.00048 -0.10580 -0.11003 -0.21589 2.05192 D26 0.22415 -0.00023 -0.10089 -0.10058 -0.20152 0.02262 D27 1.20320 -0.00041 -0.09493 -0.10197 -0.19683 1.00636 D28 -0.89593 -0.00039 -0.10015 -0.09752 -0.19766 -1.09359 D29 -2.93960 -0.00014 -0.09524 -0.08808 -0.18329 -3.12290 Item Value Threshold Converged? Maximum Force 0.001465 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.662048 0.001800 NO RMS Displacement 0.209351 0.001200 NO Predicted change in Energy=-4.944830D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.694746 1.751547 -0.199956 2 1 0 -2.283609 0.943103 0.225748 3 1 0 -1.642056 1.798324 -1.286980 4 6 0 -1.068573 2.643695 0.567187 5 1 0 -1.151693 2.548208 1.653146 6 6 0 -0.238412 3.788790 0.069525 7 1 0 -0.695374 4.739209 0.388618 8 1 0 -0.241744 3.798634 -1.030674 9 6 0 2.660032 1.734687 0.855775 10 1 0 3.241974 0.920658 0.431196 11 1 0 2.608645 1.784025 1.942754 12 6 0 2.040489 2.630366 0.087366 13 1 0 2.121996 2.532094 -0.998468 14 6 0 1.219983 3.783094 0.583333 15 1 0 1.684875 4.729162 0.262771 16 1 0 1.223446 3.794510 1.683514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086998 0.000000 3 H 1.089305 1.852388 0.000000 4 C 1.332865 2.117760 2.116949 0.000000 5 H 2.088914 2.427975 3.073618 1.093313 0.000000 6 C 2.518707 3.507873 2.787881 1.499359 2.209294 7 H 3.204884 4.118183 3.514632 2.135964 2.570553 8 H 2.644215 3.728521 2.455159 2.137917 3.097493 9 C 4.480953 5.046101 4.806601 3.848646 3.978299 10 H 5.045783 5.529447 5.251302 4.644153 4.842147 11 H 4.807435 5.252562 5.338524 4.019098 3.848115 12 C 3.847967 4.643687 4.017742 3.145897 3.556465 13 H 3.976731 4.840760 3.845743 3.555764 4.212879 14 C 3.638182 4.524221 3.953308 2.556556 2.879980 15 H 4.527930 5.484932 4.696809 3.467466 3.838727 16 H 4.029516 4.749215 4.584724 2.797126 2.682438 6 7 8 9 10 6 C 0.000000 7 H 1.101785 0.000000 8 H 1.100248 1.762058 0.000000 9 C 3.638476 4.528150 4.029749 0.000000 10 H 4.524386 5.485057 4.749327 1.086998 0.000000 11 H 3.953960 4.697339 4.585264 1.089311 1.852380 12 C 2.556493 3.467408 2.797043 1.332864 2.117755 13 H 2.879482 3.838350 2.681870 2.088913 2.427965 14 C 1.546269 2.149572 2.177591 2.518718 3.507867 15 H 2.149576 2.383595 2.500149 3.204601 4.117963 16 H 2.177619 2.500217 3.084415 2.644201 3.728508 11 12 13 14 15 11 H 0.000000 12 C 2.116969 0.000000 13 H 3.073633 1.093314 0.000000 14 C 2.787954 1.499332 2.209235 0.000000 15 H 3.514189 2.135925 2.570779 1.101785 0.000000 16 H 2.455205 2.137868 3.097436 1.100246 1.762102 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 -2.231126 -0.987118 -0.202040 2 1 0 -2.747809 -1.798234 0.304611 3 1 0 -2.338951 -0.939468 -1.284947 4 6 0 -1.502562 -0.092867 0.465821 5 1 0 -1.424798 -0.189351 1.552089 6 6 0 -0.759119 1.055934 -0.147064 7 1 0 -1.168001 2.004272 0.236864 8 1 0 -0.924147 1.066430 -1.234814 9 6 0 2.231555 -0.986707 0.202213 10 1 0 2.748013 -1.798079 -0.304258 11 1 0 2.340281 -0.938238 1.285000 12 6 0 1.502249 -0.093119 -0.465725 13 1 0 1.423680 -0.190398 -1.551865 14 6 0 0.758964 1.055925 0.146827 15 1 0 1.167928 2.004090 -0.237439 16 1 0 0.924035 1.066690 1.234566 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7859111 2.1007701 1.7342058 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 216.7965817099 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= 3.75D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\51IRCOPTIMISATIONPART1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999800 0.000184 -0.020016 -0.000186 Ang= 2.29 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) = -234.610594802 A.U. after 13 cycles NFock= 13 Conv=0.39D-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 -0.000097611 0.000094832 -0.001011153 2 1 -0.000006306 0.000134891 -0.000326081 3 1 -0.000195318 -0.000374842 0.000527976 4 6 -0.001170200 -0.002530959 0.002275826 5 1 0.000621492 0.000644967 -0.000707482 6 6 -0.000355267 0.003144896 -0.002544330 7 1 -0.000147016 -0.000878653 -0.000251972 8 1 0.000093121 -0.000227968 0.001185865 9 6 0.000100097 0.000095462 0.001014712 10 1 0.000011030 0.000138077 0.000325122 11 1 0.000185970 -0.000378586 -0.000530862 12 6 0.001153462 -0.002557713 -0.002281718 13 1 -0.000612834 0.000648467 0.000705819 14 6 0.000376489 0.003142004 0.002546590 15 1 0.000136993 -0.000875330 0.000256839 16 1 -0.000094102 -0.000219544 -0.001185152 ------------------------------------------------------------------- Cartesian Forces: Max 0.003144896 RMS 0.001203401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002294688 RMS 0.000634540 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -5.24D-04 DEPred=-4.94D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 7.52D-01 DXNew= 1.3870D+00 2.2565D+00 Trust test= 1.06D+00 RLast= 7.52D-01 DXMaxT set to 1.39D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00133 0.00324 0.00664 0.01705 0.01708 Eigenvalues --- 0.03192 0.03205 0.03205 0.03213 0.03874 Eigenvalues --- 0.04099 0.05378 0.05387 0.09565 0.09631 Eigenvalues --- 0.13003 0.13011 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16502 0.21963 0.22000 Eigenvalues --- 0.22009 0.22399 0.27760 0.31581 0.34257 Eigenvalues --- 0.35321 0.35382 0.35480 0.36148 0.36362 Eigenvalues --- 0.36642 0.36709 0.36792 0.36993 0.40557 Eigenvalues --- 0.63030 0.66933 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.01207623D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02504 -0.11023 0.08519 Iteration 1 RMS(Cart)= 0.02548261 RMS(Int)= 0.00029598 Iteration 2 RMS(Cart)= 0.00041347 RMS(Int)= 0.00000519 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05413 -0.00022 -0.00009 -0.00045 -0.00053 2.05360 R2 2.05849 -0.00055 -0.00012 -0.00108 -0.00120 2.05728 R3 2.51875 0.00070 -0.00001 0.00100 0.00099 2.51974 R4 2.06606 -0.00081 -0.00015 -0.00166 -0.00181 2.06425 R5 2.83338 0.00228 0.00036 0.00543 0.00579 2.83916 R6 2.08207 -0.00077 -0.00017 -0.00134 -0.00151 2.08056 R7 2.07917 -0.00119 -0.00017 -0.00254 -0.00271 2.07646 R8 2.92202 0.00147 0.00048 0.00247 0.00296 2.92498 R9 2.05413 -0.00022 -0.00009 -0.00045 -0.00053 2.05360 R10 2.05850 -0.00056 -0.00012 -0.00109 -0.00121 2.05729 R11 2.51875 0.00070 -0.00001 0.00100 0.00099 2.51974 R12 2.06606 -0.00080 -0.00014 -0.00166 -0.00180 2.06426 R13 2.83333 0.00229 0.00036 0.00548 0.00584 2.83917 R14 2.08207 -0.00077 -0.00016 -0.00134 -0.00150 2.08057 R15 2.07916 -0.00119 -0.00017 -0.00254 -0.00271 2.07645 A1 2.03639 -0.00044 -0.00012 -0.00210 -0.00222 2.03417 A2 2.12576 0.00009 0.00005 0.00025 0.00030 2.12606 A3 2.12103 0.00035 0.00007 0.00185 0.00192 2.12295 A4 2.06862 0.00087 0.00018 0.00421 0.00439 2.07301 A5 2.18986 -0.00009 0.00002 -0.00046 -0.00044 2.18942 A6 2.02470 -0.00078 -0.00020 -0.00374 -0.00395 2.02075 A7 1.91032 -0.00001 -0.00036 0.00001 -0.00034 1.90998 A8 1.91459 0.00031 0.00014 -0.00133 -0.00120 1.91339 A9 1.99227 -0.00109 0.00008 -0.00482 -0.00474 1.98753 A10 1.85524 -0.00010 0.00002 0.00127 0.00129 1.85653 A11 1.87352 0.00072 -0.00005 0.00519 0.00515 1.87867 A12 1.91257 0.00024 0.00015 0.00022 0.00036 1.91293 A13 2.03637 -0.00044 -0.00012 -0.00209 -0.00221 2.03416 A14 2.12575 0.00009 0.00005 0.00025 0.00030 2.12606 A15 2.12106 0.00035 0.00007 0.00183 0.00190 2.12296 A16 2.06862 0.00087 0.00018 0.00420 0.00438 2.07300 A17 2.18991 -0.00009 0.00002 -0.00047 -0.00045 2.18946 A18 2.02465 -0.00078 -0.00020 -0.00371 -0.00392 2.02073 A19 1.99222 -0.00108 0.00008 -0.00479 -0.00471 1.98751 A20 1.87352 0.00072 -0.00004 0.00517 0.00513 1.87865 A21 1.91261 0.00024 0.00015 0.00021 0.00035 1.91296 A22 1.91030 -0.00001 -0.00036 0.00003 -0.00032 1.90998 A23 1.91455 0.00031 0.00014 -0.00128 -0.00116 1.91340 A24 1.85531 -0.00010 0.00002 0.00121 0.00122 1.85653 D1 0.00528 0.00005 -0.00031 0.00189 0.00158 0.00685 D2 -3.14033 0.00010 -0.00015 0.00599 0.00585 -3.13447 D3 -3.13781 0.00003 -0.00014 0.00084 0.00069 -3.13711 D4 -0.00022 0.00008 0.00002 0.00494 0.00497 0.00475 D5 2.05280 -0.00015 0.00000 -0.03061 -0.03060 2.02220 D6 0.02355 -0.00019 0.00011 -0.03139 -0.03128 -0.00772 D7 -2.13038 0.00004 -0.00025 -0.02716 -0.02741 -2.15779 D8 -1.09271 -0.00009 0.00017 -0.02659 -0.02642 -1.11913 D9 -3.12196 -0.00014 0.00028 -0.02737 -0.02710 3.13413 D10 1.00729 0.00009 -0.00008 -0.02314 -0.02323 0.98406 D11 1.14789 -0.00002 0.00327 -0.02683 -0.02355 1.12435 D12 -3.01490 -0.00021 0.00285 -0.02616 -0.02331 -3.03821 D13 -1.00708 0.00018 0.00292 -0.02184 -0.01891 -1.02599 D14 -3.01484 -0.00021 0.00284 -0.02618 -0.02334 -3.03818 D15 -0.89445 -0.00040 0.00242 -0.02551 -0.02310 -0.91755 D16 1.11337 -0.00002 0.00249 -0.02119 -0.01870 1.09467 D17 -1.00713 0.00018 0.00292 -0.02177 -0.01884 -1.02597 D18 1.11326 -0.00001 0.00249 -0.02110 -0.01861 1.09466 D19 3.12108 0.00038 0.00257 -0.01678 -0.01421 3.10687 D20 0.00522 0.00006 -0.00031 0.00196 0.00165 0.00687 D21 -3.14039 0.00011 -0.00014 0.00616 0.00602 -3.13437 D22 -3.13789 0.00004 -0.00013 0.00092 0.00079 -3.13710 D23 -0.00031 0.00009 0.00003 0.00512 0.00516 0.00485 D24 -2.13130 0.00004 -0.00023 -0.02721 -0.02744 -2.15874 D25 2.05192 -0.00014 0.00002 -0.03066 -0.03063 2.02129 D26 0.02262 -0.00019 0.00013 -0.03140 -0.03126 -0.00864 D27 1.00636 0.00010 -0.00006 -0.02309 -0.02316 0.98320 D28 -1.09359 -0.00009 0.00019 -0.02654 -0.02636 -1.11995 D29 -3.12290 -0.00014 0.00029 -0.02728 -0.02699 3.13330 Item Value Threshold Converged? Maximum Force 0.002295 0.000450 NO RMS Force 0.000635 0.000300 NO Maximum Displacement 0.069657 0.001800 NO RMS Displacement 0.025370 0.001200 NO Predicted change in Energy=-5.668613D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.707264 1.759574 -0.213114 2 1 0 -2.291113 0.944542 0.206169 3 1 0 -1.678824 1.829294 -1.299175 4 6 0 -1.060604 2.631750 0.560880 5 1 0 -1.117564 2.515325 1.645520 6 6 0 -0.239509 3.790360 0.070274 7 1 0 -0.704180 4.733290 0.397591 8 1 0 -0.244760 3.807519 -1.028393 9 6 0 2.672614 1.742607 0.868919 10 1 0 3.249621 0.922121 0.450802 11 1 0 2.645506 1.814631 1.954865 12 6 0 2.032422 2.618447 0.093689 13 1 0 2.087689 2.499466 -0.990764 14 6 0 1.221076 3.784630 0.582571 15 1 0 1.693615 4.723141 0.253812 16 1 0 1.226509 3.803409 1.681209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086718 0.000000 3 H 1.088668 1.850337 0.000000 4 C 1.333390 2.118170 2.118003 0.000000 5 H 2.091274 2.432346 3.075204 1.092357 0.000000 6 C 2.521647 3.510873 2.791558 1.502421 2.208641 7 H 3.197206 4.112129 3.501734 2.137796 2.578291 8 H 2.645312 3.729389 2.458299 2.138649 3.095378 9 C 4.511586 5.070970 4.862423 3.849984 3.945333 10 H 5.070780 5.546177 5.308008 4.638209 4.799787 11 H 4.863103 5.308974 5.411914 4.043034 3.840229 12 C 3.849291 4.637625 4.041804 3.128139 3.513009 13 H 3.943836 4.798369 3.838080 3.512384 4.150168 14 C 3.648169 4.532466 3.971615 2.556494 2.865351 15 H 4.535056 5.491643 4.707384 3.471877 3.835888 16 H 4.046325 4.766815 4.606601 2.803356 2.674905 6 7 8 9 10 6 C 0.000000 7 H 1.100987 0.000000 8 H 1.098813 1.761121 0.000000 9 C 3.648505 4.535314 4.046569 0.000000 10 H 4.532728 5.491847 4.766994 1.086718 0.000000 11 H 3.972215 4.707873 4.607066 1.088670 1.850333 12 C 2.556482 3.471874 2.803305 1.333388 2.118165 13 H 2.864971 3.835626 2.674459 2.091266 2.432328 14 C 1.547833 2.154248 2.178164 2.521670 3.510886 15 H 2.154237 2.402124 2.497941 3.196933 4.111899 16 H 2.178185 2.497982 3.083275 2.645362 3.729437 11 12 13 14 15 11 H 0.000000 12 C 2.118010 0.000000 13 H 3.075206 1.092360 0.000000 14 C 2.791610 1.502422 2.208630 0.000000 15 H 3.501301 2.137795 2.578564 1.100990 0.000000 16 H 2.458389 2.138656 3.095373 1.098812 1.761124 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 -2.246959 -0.978635 -0.196787 2 1 0 -2.755928 -1.796318 0.306503 3 1 0 -2.386599 -0.908146 -1.274159 4 6 0 -1.492166 -0.104266 0.469315 5 1 0 -1.380739 -0.221576 1.549623 6 6 0 -0.761156 1.058014 -0.140603 7 1 0 -1.173550 1.998824 0.255605 8 1 0 -0.935818 1.075810 -1.225299 9 6 0 2.247412 -0.978197 0.196960 10 1 0 2.756309 -1.796047 -0.306131 11 1 0 2.387785 -0.906937 1.274187 12 6 0 1.491861 -0.104538 -0.469212 13 1 0 1.379726 -0.222639 -1.549364 14 6 0 0.760964 1.057997 0.140356 15 1 0 1.173421 1.998645 -0.256178 16 1 0 0.935659 1.076138 1.225040 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8169096 2.0896417 1.7279856 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 216.6715887728 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= 3.71D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\51IRCOPTIMISATIONPART1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000002 -0.002640 -0.000003 Ang= 0.30 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) = -234.610669313 A.U. after 10 cycles NFock= 10 Conv=0.98D-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 0.000182862 0.000455501 -0.000123877 2 1 -0.000001810 -0.000056612 -0.000085548 3 1 -0.000056949 -0.000122737 0.000124007 4 6 -0.000725629 -0.001171195 0.000789926 5 1 0.000238889 0.000252417 -0.000197982 6 6 0.000141693 0.001147817 -0.001224087 7 1 -0.000033087 -0.000408767 -0.000028254 8 1 0.000059916 -0.000096082 0.000334460 9 6 -0.000180629 0.000456148 0.000126795 10 1 0.000000952 -0.000056559 0.000085287 11 1 0.000054870 -0.000123179 -0.000124528 12 6 0.000718271 -0.001176685 -0.000793164 13 1 -0.000234837 0.000256037 0.000198780 14 6 -0.000135339 0.001147823 0.001223551 15 1 0.000029870 -0.000409429 0.000028565 16 1 -0.000059043 -0.000094498 -0.000333931 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224087 RMS 0.000504753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000859180 RMS 0.000234949 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -7.45D-05 DEPred=-5.67D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 2.3327D+00 3.4831D-01 Trust test= 1.31D+00 RLast= 1.16D-01 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00144 0.00321 0.00664 0.01713 0.01718 Eigenvalues --- 0.03192 0.03205 0.03205 0.03229 0.03903 Eigenvalues --- 0.04304 0.04998 0.05376 0.09495 0.09529 Eigenvalues --- 0.12371 0.12974 0.14613 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16010 0.20091 0.21960 Eigenvalues --- 0.22000 0.22080 0.27831 0.31581 0.31848 Eigenvalues --- 0.35303 0.35321 0.35480 0.35517 0.36362 Eigenvalues --- 0.36411 0.36709 0.36727 0.36792 0.39120 Eigenvalues --- 0.63030 0.67957 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.58504102D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38051 -0.34323 -0.30350 0.26623 Iteration 1 RMS(Cart)= 0.00719866 RMS(Int)= 0.00003052 Iteration 2 RMS(Cart)= 0.00006304 RMS(Int)= 0.00000619 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05360 0.00001 -0.00039 0.00046 0.00006 2.05366 R2 2.05728 -0.00013 -0.00086 0.00033 -0.00053 2.05676 R3 2.51974 -0.00019 0.00045 -0.00084 -0.00039 2.51935 R4 2.06425 -0.00024 -0.00119 0.00021 -0.00098 2.06327 R5 2.83916 0.00086 0.00373 0.00023 0.00395 2.84312 R6 2.08056 -0.00034 -0.00126 -0.00014 -0.00139 2.07917 R7 2.07646 -0.00034 -0.00172 0.00022 -0.00150 2.07496 R8 2.92498 0.00032 0.00344 -0.00205 0.00138 2.92637 R9 2.05360 0.00001 -0.00039 0.00046 0.00006 2.05366 R10 2.05729 -0.00013 -0.00086 0.00033 -0.00053 2.05675 R11 2.51974 -0.00019 0.00045 -0.00083 -0.00039 2.51935 R12 2.06426 -0.00024 -0.00119 0.00020 -0.00099 2.06327 R13 2.83917 0.00086 0.00375 0.00021 0.00396 2.84313 R14 2.08057 -0.00034 -0.00126 -0.00014 -0.00140 2.07917 R15 2.07645 -0.00034 -0.00172 0.00022 -0.00150 2.07495 A1 2.03417 -0.00015 -0.00139 -0.00004 -0.00142 2.03275 A2 2.12606 0.00005 0.00034 0.00003 0.00037 2.12643 A3 2.12295 0.00010 0.00105 0.00001 0.00106 2.12401 A4 2.07301 0.00040 0.00259 0.00114 0.00373 2.07674 A5 2.18942 -0.00015 -0.00010 -0.00100 -0.00110 2.18833 A6 2.02075 -0.00025 -0.00250 -0.00014 -0.00264 2.01812 A7 1.90998 -0.00006 -0.00129 -0.00061 -0.00189 1.90809 A8 1.91339 0.00021 0.00018 0.00116 0.00133 1.91472 A9 1.98753 -0.00049 -0.00222 -0.00272 -0.00494 1.98259 A10 1.85653 -0.00001 0.00096 0.00135 0.00230 1.85883 A11 1.87867 0.00027 0.00216 0.00063 0.00280 1.88147 A12 1.91293 0.00011 0.00044 0.00044 0.00087 1.91380 A13 2.03416 -0.00015 -0.00138 -0.00004 -0.00142 2.03275 A14 2.12606 0.00005 0.00034 0.00003 0.00037 2.12643 A15 2.12296 0.00010 0.00104 0.00001 0.00105 2.12401 A16 2.07300 0.00041 0.00259 0.00116 0.00375 2.07674 A17 2.18946 -0.00015 -0.00012 -0.00101 -0.00113 2.18833 A18 2.02073 -0.00025 -0.00248 -0.00014 -0.00261 2.01812 A19 1.98751 -0.00048 -0.00221 -0.00271 -0.00492 1.98260 A20 1.87865 0.00027 0.00216 0.00065 0.00282 1.88147 A21 1.91296 0.00011 0.00042 0.00044 0.00086 1.91382 A22 1.90998 -0.00006 -0.00127 -0.00063 -0.00190 1.90808 A23 1.91340 0.00021 0.00019 0.00114 0.00133 1.91473 A24 1.85653 -0.00001 0.00093 0.00135 0.00227 1.85881 D1 0.00685 -0.00003 -0.00036 0.00022 -0.00014 0.00671 D2 -3.13447 -0.00003 0.00102 -0.00183 -0.00080 -3.13527 D3 -3.13711 0.00002 -0.00028 0.00177 0.00148 -3.13563 D4 0.00475 0.00002 0.00110 -0.00028 0.00083 0.00557 D5 2.02220 0.00000 -0.00294 -0.00189 -0.00481 2.01739 D6 -0.00772 -0.00006 -0.00345 -0.00382 -0.00726 -0.01498 D7 -2.15779 -0.00002 -0.00254 -0.00334 -0.00588 -2.16367 D8 -1.11913 0.00000 -0.00156 -0.00388 -0.00545 -1.12458 D9 3.13413 -0.00007 -0.00207 -0.00582 -0.00790 3.12623 D10 0.98406 -0.00002 -0.00116 -0.00533 -0.00651 0.97755 D11 1.12435 0.00017 0.00505 0.00767 0.01273 1.13707 D12 -3.03821 -0.00003 0.00358 0.00559 0.00917 -3.02904 D13 -1.02599 0.00016 0.00607 0.00778 0.01385 -1.01215 D14 -3.03818 -0.00003 0.00355 0.00560 0.00915 -3.02903 D15 -0.91755 -0.00023 0.00208 0.00352 0.00559 -0.91196 D16 1.09467 -0.00004 0.00456 0.00570 0.01027 1.10493 D17 -1.02597 0.00016 0.00609 0.00777 0.01386 -1.01211 D18 1.09466 -0.00004 0.00461 0.00569 0.01029 1.10495 D19 3.10687 0.00015 0.00710 0.00787 0.01498 3.12185 D20 0.00687 -0.00003 -0.00032 0.00019 -0.00014 0.00673 D21 -3.13437 -0.00003 0.00108 -0.00192 -0.00082 -3.13519 D22 -3.13710 0.00002 -0.00021 0.00174 0.00151 -3.13559 D23 0.00485 0.00002 0.00119 -0.00037 0.00083 0.00567 D24 -2.15874 -0.00001 -0.00234 -0.00309 -0.00543 -2.16417 D25 2.02129 0.00000 -0.00275 -0.00166 -0.00440 2.01689 D26 -0.00864 -0.00006 -0.00324 -0.00358 -0.00681 -0.01545 D27 0.98320 -0.00002 -0.00094 -0.00514 -0.00610 0.97710 D28 -1.11995 0.00000 -0.00135 -0.00371 -0.00507 -1.12502 D29 3.13330 -0.00007 -0.00184 -0.00563 -0.00748 3.12582 Item Value Threshold Converged? Maximum Force 0.000859 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.023633 0.001800 NO RMS Displacement 0.007201 0.001200 NO Predicted change in Energy=-1.539832D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.706604 1.758941 -0.209676 2 1 0 -2.290187 0.944782 0.211753 3 1 0 -1.677860 1.823657 -1.295758 4 6 0 -1.060216 2.633488 0.561512 5 1 0 -1.114638 2.523644 1.646445 6 6 0 -0.238047 3.791571 0.065083 7 1 0 -0.706437 4.734310 0.385085 8 1 0 -0.236674 3.800922 -1.032895 9 6 0 2.671803 1.741955 0.865544 10 1 0 3.248660 0.922382 0.445351 11 1 0 2.643938 1.808789 1.951521 12 6 0 2.032224 2.620329 0.093032 13 1 0 2.085379 2.508135 -0.991724 14 6 0 1.219660 3.785932 0.587688 15 1 0 1.695842 4.724269 0.266243 16 1 0 1.218392 3.796997 1.685650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086751 0.000000 3 H 1.088388 1.849313 0.000000 4 C 1.333184 2.118228 2.118198 0.000000 5 H 2.092936 2.435788 3.076322 1.091837 0.000000 6 C 2.522645 3.512407 2.792425 1.504513 2.208337 7 H 3.194823 4.110819 3.498685 2.137695 2.577731 8 H 2.647276 3.731434 2.460831 2.140854 3.095338 9 C 4.508529 5.067965 4.857724 3.849057 3.944361 10 H 5.067893 5.543816 5.302298 4.637650 4.800525 11 H 4.858032 5.302725 5.405829 4.041412 3.838097 12 C 3.848696 4.637326 4.040811 3.127752 3.510724 13 H 3.943605 4.799792 3.837045 3.510416 4.147322 14 C 3.647945 4.531279 3.974106 2.554730 2.857146 15 H 4.538316 5.493261 4.715428 3.471945 3.827075 16 H 4.037516 4.755800 4.601211 2.794547 2.658194 6 7 8 9 10 6 C 0.000000 7 H 1.100249 0.000000 8 H 1.098019 1.761408 0.000000 9 C 3.648135 4.538451 4.037655 0.000000 10 H 4.531443 5.493380 4.755919 1.086751 0.000000 11 H 3.974406 4.715656 4.601441 1.088388 1.849312 12 C 2.554744 3.471956 2.794533 1.333183 2.118223 13 H 2.856984 3.826970 2.657993 2.092933 2.435779 14 C 1.548566 2.156460 2.178858 2.522651 3.512410 15 H 2.156459 2.405238 2.504985 3.194661 4.110678 16 H 2.178871 2.504994 3.083459 2.647296 3.731454 11 12 13 14 15 11 H 0.000000 12 C 2.118200 0.000000 13 H 3.076323 1.091837 0.000000 14 C 2.792437 1.504519 2.208342 0.000000 15 H 3.498439 2.137690 2.577881 1.100251 0.000000 16 H 2.460862 2.140866 3.095345 1.098019 1.761394 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 -2.245687 -0.979706 -0.195020 2 1 0 -2.754415 -1.796546 0.309951 3 1 0 -2.384315 -0.914120 -1.272549 4 6 0 -1.492004 -0.103048 0.468917 5 1 0 -1.378749 -0.213866 1.549195 6 6 0 -0.760396 1.058744 -0.146346 7 1 0 -1.177813 1.999330 0.243023 8 1 0 -0.927678 1.068861 -1.231500 9 6 0 2.245931 -0.979466 0.195113 10 1 0 2.754656 -1.796373 -0.309753 11 1 0 2.384891 -0.913499 1.272576 12 6 0 1.491849 -0.103189 -0.468874 13 1 0 1.378245 -0.214412 -1.549073 14 6 0 0.760282 1.058726 0.146219 15 1 0 1.177747 1.999232 -0.243298 16 1 0 0.927584 1.069025 1.231369 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8099181 2.0915138 1.7289646 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 216.6677687240 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= 3.73D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\51IRCOPTIMISATIONPART1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 0.000183 0.000015 Ang= -0.02 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) = -234.610684311 A.U. after 9 cycles NFock= 9 Conv=0.73D-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 0.000020314 0.000059109 0.000155259 2 1 -0.000017384 -0.000036054 -0.000002522 3 1 0.000000310 0.000030417 -0.000034556 4 6 -0.000040439 -0.000035184 -0.000251811 5 1 -0.000003841 0.000017636 0.000050740 6 6 0.000128613 -0.000079214 0.000176256 7 1 -0.000048770 0.000059881 0.000013632 8 1 -0.000000439 -0.000017493 -0.000054926 9 6 -0.000021631 0.000056924 -0.000155130 10 1 0.000016738 -0.000036804 0.000002727 11 1 0.000000761 0.000031357 0.000034631 12 6 0.000039253 -0.000032170 0.000253100 13 1 0.000005301 0.000019000 -0.000050768 14 6 -0.000127923 -0.000078167 -0.000176309 15 1 0.000048643 0.000059409 -0.000015332 16 1 0.000000492 -0.000018645 0.000055011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253100 RMS 0.000082732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125290 RMS 0.000043900 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.50D-05 DEPred=-1.54D-05 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 4.28D-02 DXNew= 2.3327D+00 1.2829D-01 Trust test= 9.74D-01 RLast= 4.28D-02 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00140 0.00307 0.00664 0.01717 0.01725 Eigenvalues --- 0.03202 0.03205 0.03205 0.03230 0.03934 Eigenvalues --- 0.04335 0.05062 0.05379 0.09379 0.09487 Eigenvalues --- 0.12358 0.12943 0.14583 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16064 0.21336 0.21959 Eigenvalues --- 0.22000 0.22266 0.27844 0.31369 0.31581 Eigenvalues --- 0.35321 0.35441 0.35480 0.35518 0.36362 Eigenvalues --- 0.36425 0.36709 0.36723 0.36792 0.39546 Eigenvalues --- 0.63030 0.68045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.98424828D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95551 0.06655 0.02190 -0.09154 0.04757 Iteration 1 RMS(Cart)= 0.00665085 RMS(Int)= 0.00001367 Iteration 2 RMS(Cart)= 0.00002076 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05366 0.00004 -0.00012 0.00019 0.00007 2.05373 R2 2.05676 0.00004 -0.00006 0.00015 0.00009 2.05684 R3 2.51935 -0.00011 -0.00004 -0.00011 -0.00015 2.51920 R4 2.06327 0.00005 -0.00004 0.00016 0.00012 2.06339 R5 2.84312 -0.00003 -0.00014 0.00004 -0.00009 2.84302 R6 2.07917 0.00008 0.00006 0.00020 0.00026 2.07943 R7 2.07496 0.00005 0.00003 0.00012 0.00015 2.07511 R8 2.92637 -0.00005 -0.00031 -0.00024 -0.00055 2.92581 R9 2.05366 0.00004 -0.00012 0.00019 0.00007 2.05373 R10 2.05675 0.00004 -0.00006 0.00015 0.00009 2.05684 R11 2.51935 -0.00010 -0.00004 -0.00010 -0.00015 2.51920 R12 2.06327 0.00005 -0.00004 0.00016 0.00012 2.06339 R13 2.84313 -0.00003 -0.00014 0.00004 -0.00010 2.84302 R14 2.07917 0.00008 0.00006 0.00020 0.00026 2.07944 R15 2.07495 0.00005 0.00003 0.00012 0.00015 2.07511 A1 2.03275 0.00000 0.00007 -0.00004 0.00002 2.03277 A2 2.12643 0.00004 -0.00003 0.00023 0.00020 2.12664 A3 2.12401 -0.00004 -0.00003 -0.00019 -0.00023 2.12378 A4 2.07674 -0.00002 -0.00024 0.00018 -0.00006 2.07668 A5 2.18833 0.00008 0.00006 0.00025 0.00031 2.18863 A6 2.01812 -0.00006 0.00018 -0.00042 -0.00025 2.01787 A7 1.90809 -0.00005 -0.00010 -0.00012 -0.00022 1.90788 A8 1.91472 -0.00005 -0.00016 -0.00019 -0.00035 1.91437 A9 1.98259 0.00013 0.00066 0.00001 0.00067 1.98325 A10 1.85883 0.00002 -0.00036 0.00016 -0.00020 1.85863 A11 1.88147 -0.00003 -0.00029 0.00028 -0.00001 1.88147 A12 1.91380 -0.00003 0.00018 -0.00012 0.00005 1.91386 A13 2.03275 0.00000 0.00007 -0.00004 0.00002 2.03277 A14 2.12643 0.00004 -0.00003 0.00024 0.00020 2.12663 A15 2.12401 -0.00004 -0.00004 -0.00019 -0.00023 2.12378 A16 2.07674 -0.00002 -0.00024 0.00018 -0.00006 2.07668 A17 2.18833 0.00008 0.00006 0.00025 0.00031 2.18864 A18 2.01812 -0.00006 0.00018 -0.00042 -0.00025 2.01787 A19 1.98260 0.00013 0.00066 0.00001 0.00067 1.98326 A20 1.88147 -0.00003 -0.00029 0.00028 0.00000 1.88147 A21 1.91382 -0.00003 0.00018 -0.00013 0.00005 1.91387 A22 1.90808 -0.00005 -0.00010 -0.00011 -0.00021 1.90787 A23 1.91473 -0.00005 -0.00016 -0.00020 -0.00036 1.91437 A24 1.85881 0.00002 -0.00036 0.00017 -0.00018 1.85862 D1 0.00671 -0.00001 -0.00014 -0.00035 -0.00049 0.00622 D2 -3.13527 0.00000 0.00063 0.00026 0.00089 -3.13438 D3 -3.13563 -0.00002 -0.00006 -0.00071 -0.00076 -3.13639 D4 0.00557 -0.00001 0.00072 -0.00010 0.00062 0.00619 D5 2.01739 -0.00004 -0.00683 -0.00083 -0.00766 2.00973 D6 -0.01498 0.00000 -0.00625 -0.00085 -0.00710 -0.02208 D7 -2.16367 -0.00002 -0.00683 -0.00055 -0.00738 -2.17105 D8 -1.12458 -0.00002 -0.00608 -0.00024 -0.00632 -1.13090 D9 3.12623 0.00001 -0.00550 -0.00026 -0.00576 3.12047 D10 0.97755 -0.00001 -0.00608 0.00004 -0.00604 0.97151 D11 1.13707 0.00001 -0.00202 0.00044 -0.00159 1.13549 D12 -3.02904 0.00001 -0.00193 0.00050 -0.00143 -3.03048 D13 -1.01215 0.00000 -0.00242 0.00079 -0.00163 -1.01377 D14 -3.02903 0.00001 -0.00193 0.00049 -0.00144 -3.03047 D15 -0.91196 0.00001 -0.00184 0.00055 -0.00128 -0.91325 D16 1.10493 0.00000 -0.00233 0.00085 -0.00148 1.10346 D17 -1.01211 0.00000 -0.00242 0.00078 -0.00164 -1.01376 D18 1.10495 0.00000 -0.00233 0.00084 -0.00149 1.10346 D19 3.12185 -0.00001 -0.00282 0.00113 -0.00169 3.12016 D20 0.00673 -0.00001 -0.00014 -0.00036 -0.00050 0.00623 D21 -3.13519 0.00000 0.00065 0.00023 0.00088 -3.13431 D22 -3.13559 -0.00002 -0.00005 -0.00073 -0.00078 -3.13637 D23 0.00567 -0.00001 0.00074 -0.00015 0.00059 0.00626 D24 -2.16417 -0.00002 -0.00694 -0.00036 -0.00730 -2.17147 D25 2.01689 -0.00003 -0.00694 -0.00064 -0.00758 2.00931 D26 -0.01545 0.00000 -0.00636 -0.00067 -0.00703 -0.02248 D27 0.97710 -0.00001 -0.00618 0.00021 -0.00597 0.97114 D28 -1.12502 -0.00002 -0.00618 -0.00007 -0.00625 -1.13127 D29 3.12582 0.00001 -0.00560 -0.00010 -0.00570 3.12012 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.021688 0.001800 NO RMS Displacement 0.006645 0.001200 NO Predicted change in Energy=-7.585034D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.713269 1.762091 -0.212264 2 1 0 -2.297598 0.947901 0.208165 3 1 0 -1.689337 1.831718 -1.298206 4 6 0 -1.060607 2.631212 0.559637 5 1 0 -1.110847 2.517107 1.644393 6 6 0 -0.237822 3.789508 0.064879 7 1 0 -0.706590 4.732070 0.385328 8 1 0 -0.236134 3.799733 -1.033170 9 6 0 2.678464 1.745050 0.868137 10 1 0 3.256076 0.925442 0.448955 11 1 0 2.655402 1.816737 1.953963 12 6 0 2.032625 2.618081 0.094912 13 1 0 2.081622 2.501694 -0.989660 14 6 0 1.219430 3.783888 0.587883 15 1 0 1.695972 4.722052 0.265986 16 1 0 1.217847 3.795822 1.685915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086787 0.000000 3 H 1.088434 1.849396 0.000000 4 C 1.333105 2.118305 2.118034 0.000000 5 H 2.092878 2.435885 3.076247 1.091898 0.000000 6 C 2.522731 3.512540 2.792461 1.504463 2.208176 7 H 3.192381 4.108848 3.494584 2.137596 2.579677 8 H 2.647225 3.731420 2.460717 2.140615 3.095093 9 C 4.522707 5.082539 4.876294 3.855010 3.944302 10 H 5.082478 5.558937 5.322689 4.642806 4.799217 11 H 4.876557 5.323053 5.427115 4.051695 3.843303 12 C 3.854711 4.642538 4.051191 3.127974 3.506067 13 H 3.943672 4.798606 3.842421 3.505809 4.138880 14 C 3.650838 4.533927 3.978596 2.555001 2.855020 15 H 4.540155 5.495103 4.718161 3.472257 3.826227 16 H 4.041112 4.759491 4.605910 2.795742 2.657001 6 7 8 9 10 6 C 0.000000 7 H 1.100388 0.000000 8 H 1.098099 1.761454 0.000000 9 C 3.650994 4.540263 4.041234 0.000000 10 H 4.534061 5.495197 4.759598 1.086787 0.000000 11 H 3.978845 4.718344 4.606106 1.088434 1.849396 12 C 2.555010 3.472260 2.795735 1.333105 2.118303 13 H 2.854880 3.826133 2.656838 2.092878 2.435883 14 C 1.548273 2.156301 2.178699 2.522733 3.512540 15 H 2.156303 2.405545 2.504298 3.192243 4.108728 16 H 2.178708 2.504305 3.083423 2.647231 3.731425 11 12 13 14 15 11 H 0.000000 12 C 2.118035 0.000000 13 H 3.076248 1.091898 0.000000 14 C 2.792467 1.504464 2.208174 0.000000 15 H 3.494370 2.137591 2.579799 1.100391 0.000000 16 H 2.460730 2.140614 3.095089 1.098098 1.761449 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 -2.252939 -0.976302 -0.193704 2 1 0 -2.761924 -1.793179 0.311027 3 1 0 -2.397686 -0.905806 -1.270165 4 6 0 -1.492077 -0.105061 0.469015 5 1 0 -1.373329 -0.220141 1.548319 6 6 0 -0.760376 1.056949 -0.145602 7 1 0 -1.177594 1.997354 0.244811 8 1 0 -0.928738 1.067961 -1.230661 9 6 0 2.253138 -0.976106 0.193780 10 1 0 2.762117 -1.793041 -0.310861 11 1 0 2.398169 -0.905285 1.270181 12 6 0 1.491946 -0.105181 -0.468977 13 1 0 1.372907 -0.220596 -1.548213 14 6 0 0.760286 1.056932 0.145496 15 1 0 1.177548 1.997270 -0.245038 16 1 0 0.928662 1.068081 1.230551 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8329258 2.0834322 1.7250529 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 216.6168615338 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= 3.72D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\51IRCOPTIMISATIONPART1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000451 0.000004 Ang= -0.05 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) = -234.610684928 A.U. after 9 cycles NFock= 9 Conv=0.51D-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 0.000000138 0.000008831 0.000038051 2 1 -0.000001581 -0.000005522 -0.000004338 3 1 0.000007163 -0.000001107 -0.000014515 4 6 -0.000027498 -0.000000584 -0.000036974 5 1 0.000004340 0.000001096 0.000020474 6 6 0.000051148 -0.000011097 0.000032680 7 1 -0.000006761 0.000000298 0.000000785 8 1 0.000001581 0.000007493 -0.000020201 9 6 -0.000001199 0.000007592 -0.000038069 10 1 0.000001115 -0.000005836 0.000004462 11 1 -0.000006816 -0.000000650 0.000014577 12 6 0.000027894 0.000000075 0.000036464 13 1 -0.000003127 0.000001708 -0.000020449 14 6 -0.000050789 -0.000009849 -0.000031741 15 1 0.000005811 -0.000000230 -0.000001489 16 1 -0.000001416 0.000007784 0.000020284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051148 RMS 0.000018974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032462 RMS 0.000009721 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -6.17D-07 DEPred=-7.59D-07 R= 8.14D-01 Trust test= 8.14D-01 RLast= 2.38D-02 DXMaxT set to 1.39D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00183 0.00299 0.00664 0.01717 0.01734 Eigenvalues --- 0.03205 0.03205 0.03228 0.03246 0.03930 Eigenvalues --- 0.04331 0.05056 0.05378 0.09307 0.09494 Eigenvalues --- 0.12336 0.12947 0.14554 0.15902 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.20510 0.21852 Eigenvalues --- 0.21960 0.22000 0.27894 0.31194 0.31581 Eigenvalues --- 0.35321 0.35401 0.35480 0.35534 0.36362 Eigenvalues --- 0.36426 0.36709 0.36742 0.36792 0.39208 Eigenvalues --- 0.63030 0.68037 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.66863780D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09961 -0.07097 -0.06452 0.02718 0.00871 Iteration 1 RMS(Cart)= 0.00228119 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000303 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 2.05373 0.00000 0.00004 -0.00003 0.00001 2.05374 R2 2.05684 0.00001 0.00003 0.00001 0.00004 2.05688 R3 2.51920 -0.00002 -0.00004 0.00001 -0.00003 2.51917 R4 2.06339 0.00002 0.00004 0.00002 0.00006 2.06345 R5 2.84302 0.00001 -0.00002 0.00005 0.00003 2.84305 R6 2.07943 0.00000 0.00000 0.00000 0.00000 2.07943 R7 2.07511 0.00002 0.00003 0.00002 0.00005 2.07516 R8 2.92581 -0.00003 0.00005 -0.00009 -0.00004 2.92577 R9 2.05373 0.00000 0.00004 -0.00003 0.00001 2.05374 R10 2.05684 0.00001 0.00003 0.00001 0.00004 2.05688 R11 2.51920 -0.00002 -0.00004 0.00001 -0.00003 2.51917 R12 2.06339 0.00002 0.00004 0.00002 0.00006 2.06345 R13 2.84302 0.00001 -0.00002 0.00005 0.00003 2.84305 R14 2.07944 0.00000 0.00000 0.00000 0.00000 2.07944 R15 2.07511 0.00002 0.00003 0.00002 0.00005 2.07516 A1 2.03277 0.00000 0.00001 -0.00003 -0.00002 2.03275 A2 2.12664 0.00001 0.00003 0.00005 0.00008 2.12672 A3 2.12378 -0.00001 -0.00004 -0.00002 -0.00006 2.12372 A4 2.07668 0.00000 0.00002 -0.00001 0.00001 2.07669 A5 2.18863 0.00002 0.00001 0.00009 0.00010 2.18874 A6 2.01787 -0.00001 -0.00003 -0.00008 -0.00011 2.01776 A7 1.90788 -0.00001 -0.00007 -0.00006 -0.00013 1.90775 A8 1.91437 0.00001 0.00009 0.00004 0.00013 1.91450 A9 1.98325 0.00001 -0.00005 0.00007 0.00002 1.98327 A10 1.85863 0.00000 0.00009 -0.00009 0.00000 1.85863 A11 1.88147 0.00000 -0.00003 0.00006 0.00003 1.88149 A12 1.91386 -0.00001 -0.00002 -0.00003 -0.00005 1.91381 A13 2.03277 0.00000 0.00001 -0.00003 -0.00002 2.03275 A14 2.12663 0.00001 0.00003 0.00005 0.00008 2.12671 A15 2.12378 -0.00001 -0.00004 -0.00002 -0.00006 2.12372 A16 2.07668 0.00000 0.00002 -0.00001 0.00001 2.07669 A17 2.18864 0.00002 0.00001 0.00009 0.00010 2.18874 A18 2.01787 -0.00001 -0.00003 -0.00007 -0.00011 2.01776 A19 1.98326 0.00001 -0.00005 0.00006 0.00001 1.98328 A20 1.88147 0.00000 -0.00003 0.00006 0.00003 1.88149 A21 1.91387 -0.00001 -0.00002 -0.00004 -0.00005 1.91381 A22 1.90787 -0.00001 -0.00007 -0.00005 -0.00012 1.90774 A23 1.91437 0.00001 0.00009 0.00005 0.00013 1.91450 A24 1.85862 0.00000 0.00009 -0.00009 0.00000 1.85862 D1 0.00622 0.00000 -0.00011 0.00013 0.00002 0.00624 D2 -3.13438 0.00000 -0.00030 0.00005 -0.00025 -3.13463 D3 -3.13639 0.00001 -0.00008 0.00030 0.00022 -3.13617 D4 0.00619 0.00000 -0.00028 0.00022 -0.00005 0.00614 D5 2.00973 0.00000 0.00205 -0.00006 0.00199 2.01172 D6 -0.02208 0.00001 0.00193 0.00006 0.00199 -0.02009 D7 -2.17105 0.00000 0.00192 0.00002 0.00194 -2.16911 D8 -1.13090 0.00000 0.00186 -0.00014 0.00172 -1.12918 D9 3.12047 0.00000 0.00174 -0.00002 0.00172 3.12219 D10 0.97151 0.00000 0.00173 -0.00006 0.00167 0.97318 D11 1.13549 0.00002 0.00186 0.00022 0.00207 1.13756 D12 -3.03048 0.00001 0.00171 0.00023 0.00195 -3.02853 D13 -1.01377 0.00000 0.00179 0.00014 0.00193 -1.01184 D14 -3.03047 0.00001 0.00171 0.00023 0.00194 -3.02853 D15 -0.91325 0.00000 0.00157 0.00025 0.00181 -0.91143 D16 1.10346 0.00000 0.00165 0.00015 0.00180 1.10525 D17 -1.01376 0.00000 0.00179 0.00014 0.00193 -1.01183 D18 1.10346 0.00000 0.00164 0.00015 0.00180 1.10526 D19 3.12016 -0.00001 0.00172 0.00006 0.00178 3.12195 D20 0.00623 0.00000 -0.00011 0.00013 0.00002 0.00625 D21 -3.13431 0.00000 -0.00031 0.00003 -0.00028 -3.13460 D22 -3.13637 0.00001 -0.00008 0.00030 0.00022 -3.13616 D23 0.00626 0.00000 -0.00029 0.00020 -0.00008 0.00618 D24 -2.17147 0.00000 0.00198 0.00014 0.00211 -2.16936 D25 2.00931 0.00000 0.00210 0.00006 0.00216 2.01147 D26 -0.02248 0.00001 0.00198 0.00017 0.00215 -0.02033 D27 0.97114 0.00000 0.00178 0.00004 0.00182 0.97296 D28 -1.13127 0.00000 0.00190 -0.00003 0.00187 -1.12940 D29 3.12012 0.00000 0.00178 0.00008 0.00186 3.12198 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.006327 0.001800 NO RMS Displacement 0.002282 0.001200 NO Predicted change in Energy=-5.135427D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.712071 1.761225 -0.211048 2 1 0 -2.296757 0.947585 0.209967 3 1 0 -1.686186 1.828633 -1.297105 4 6 0 -1.061082 2.632172 0.560179 5 1 0 -1.113042 2.520208 1.645110 6 6 0 -0.237703 3.789711 0.064596 7 1 0 -0.706348 4.732676 0.384043 8 1 0 -0.235546 3.799006 -1.033489 9 6 0 2.677207 1.744181 0.866942 10 1 0 3.255200 0.925125 0.447192 11 1 0 2.652054 1.813604 1.952890 12 6 0 2.033171 2.619093 0.094366 13 1 0 2.084029 2.504898 -0.990384 14 6 0 1.219332 3.784127 0.588145 15 1 0 1.695712 4.722711 0.267235 16 1 0 1.217266 3.795150 1.686214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086794 0.000000 3 H 1.088455 1.849408 0.000000 4 C 1.333090 2.118342 2.118003 0.000000 5 H 2.092896 2.435972 3.076264 1.091929 0.000000 6 C 2.522796 3.512622 2.792519 1.504477 2.208140 7 H 3.192982 4.109333 3.495684 2.137517 2.578896 8 H 2.647468 3.731671 2.460938 2.140745 3.095192 9 C 4.519747 5.080010 4.871287 3.854534 3.946359 10 H 5.079973 5.557069 5.317537 4.642959 4.802170 11 H 4.871443 5.317753 5.420611 4.049329 3.843171 12 C 3.854356 4.642799 4.049030 3.129146 3.509023 13 H 3.945984 4.801807 3.842647 3.508870 4.143347 14 C 3.650201 4.533417 3.977457 2.555009 2.855632 15 H 4.540060 5.494967 4.718060 3.472187 3.826050 16 H 4.039489 4.757761 4.604065 2.794878 2.656596 6 7 8 9 10 6 C 0.000000 7 H 1.100389 0.000000 8 H 1.098126 1.761474 0.000000 9 C 3.650295 4.540125 4.039563 0.000000 10 H 4.533498 5.495024 4.757827 1.086794 0.000000 11 H 3.977606 4.718169 4.604184 1.088455 1.849408 12 C 2.555015 3.472191 2.794876 1.333089 2.118341 13 H 2.855551 3.825996 2.656502 2.092896 2.435970 14 C 1.548253 2.156304 2.178667 2.522797 3.512623 15 H 2.156304 2.404919 2.504970 3.192901 4.109263 16 H 2.178671 2.504974 3.083417 2.647472 3.731675 11 12 13 14 15 11 H 0.000000 12 C 2.118004 0.000000 13 H 3.076264 1.091930 0.000000 14 C 2.792522 1.504479 2.208140 0.000000 15 H 3.495557 2.137514 2.578971 1.100391 0.000000 16 H 2.460946 2.140745 3.095191 1.098126 1.761471 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 -2.251465 -0.977205 -0.194051 2 1 0 -2.761024 -1.793542 0.310988 3 1 0 -2.393653 -0.908885 -1.271014 4 6 0 -1.492748 -0.104173 0.468740 5 1 0 -1.376322 -0.217154 1.548551 6 6 0 -0.760206 1.057093 -0.146317 7 1 0 -1.177678 1.997895 0.242869 8 1 0 -0.927465 1.067211 -1.231583 9 6 0 2.251584 -0.977087 0.194097 10 1 0 2.761139 -1.793459 -0.310888 11 1 0 2.393941 -0.908573 1.271025 12 6 0 1.492671 -0.104244 -0.468718 13 1 0 1.376072 -0.217426 -1.548489 14 6 0 0.760152 1.057083 0.146254 15 1 0 1.177649 1.997846 -0.243003 16 1 0 0.927417 1.067282 1.231519 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8281451 2.0846857 1.7256242 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 216.6210137953 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= 3.72D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\51IRCOPTIMISATIONPART1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000210 0.000006 Ang= -0.02 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) = -234.610685001 A.U. after 7 cycles NFock= 7 Conv=0.90D-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 0.000000846 0.000000665 0.000004539 2 1 -0.000000108 0.000001794 -0.000001166 3 1 -0.000001015 0.000000703 -0.000000963 4 6 0.000001004 -0.000001135 -0.000012669 5 1 0.000000764 0.000002658 0.000002228 6 6 0.000013990 -0.000005424 0.000008093 7 1 -0.000002567 -0.000000153 -0.000000060 8 1 -0.000003331 0.000000457 -0.000002904 9 6 -0.000001613 -0.000000052 -0.000004448 10 1 -0.000000078 0.000001650 0.000001199 11 1 0.000001266 0.000000930 0.000000955 12 6 -0.000001047 -0.000000528 0.000012608 13 1 -0.000000060 0.000003169 -0.000002217 14 6 -0.000013644 -0.000004810 -0.000007734 15 1 0.000002082 -0.000000441 -0.000000340 16 1 0.000003510 0.000000519 0.000002879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013990 RMS 0.000004612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008379 RMS 0.000002656 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -7.31D-08 DEPred=-5.14D-08 R= 1.42D+00 Trust test= 1.42D+00 RLast= 8.78D-03 DXMaxT set to 1.39D+00 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00175 0.00298 0.00661 0.01717 0.01744 Eigenvalues --- 0.03203 0.03205 0.03217 0.03260 0.03930 Eigenvalues --- 0.04179 0.05044 0.05378 0.09165 0.09494 Eigenvalues --- 0.12232 0.12947 0.14540 0.15873 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.19577 0.21763 Eigenvalues --- 0.21960 0.22000 0.27686 0.31434 0.31582 Eigenvalues --- 0.35320 0.35341 0.35439 0.35480 0.36309 Eigenvalues --- 0.36362 0.36701 0.36709 0.36792 0.38992 Eigenvalues --- 0.63030 0.68080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.36639312D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.95970 0.09551 -0.05454 -0.00135 0.00068 Iteration 1 RMS(Cart)= 0.00044522 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05374 0.00000 0.00000 -0.00001 0.00000 2.05374 R2 2.05688 0.00000 0.00000 0.00000 0.00000 2.05689 R3 2.51917 0.00000 -0.00001 0.00000 -0.00001 2.51917 R4 2.06345 0.00000 0.00000 0.00000 0.00001 2.06346 R5 2.84305 -0.00001 -0.00001 -0.00001 -0.00002 2.84303 R6 2.07943 0.00000 0.00001 -0.00001 0.00001 2.07944 R7 2.07516 0.00000 0.00001 0.00000 0.00001 2.07517 R8 2.92577 -0.00001 -0.00003 -0.00003 -0.00006 2.92571 R9 2.05374 0.00000 0.00000 -0.00001 0.00000 2.05374 R10 2.05688 0.00000 0.00000 0.00000 0.00000 2.05689 R11 2.51917 0.00000 -0.00001 0.00000 -0.00001 2.51917 R12 2.06345 0.00000 0.00000 0.00000 0.00001 2.06346 R13 2.84305 -0.00001 -0.00001 -0.00001 -0.00002 2.84303 R14 2.07944 0.00000 0.00001 -0.00001 0.00001 2.07944 R15 2.07516 0.00000 0.00001 0.00000 0.00001 2.07517 A1 2.03275 0.00000 0.00000 -0.00001 0.00000 2.03275 A2 2.12672 0.00000 0.00001 -0.00001 0.00000 2.12672 A3 2.12372 0.00000 -0.00001 0.00001 0.00000 2.12372 A4 2.07669 0.00000 0.00000 0.00001 0.00001 2.07670 A5 2.18874 0.00000 0.00001 0.00001 0.00002 2.18876 A6 2.01776 -0.00001 -0.00001 -0.00002 -0.00003 2.01773 A7 1.90775 0.00000 -0.00001 -0.00003 -0.00004 1.90771 A8 1.91450 0.00000 -0.00002 0.00001 -0.00001 1.91449 A9 1.98327 0.00000 0.00004 0.00000 0.00003 1.98330 A10 1.85863 0.00000 -0.00001 -0.00002 -0.00003 1.85860 A11 1.88149 0.00000 0.00000 0.00000 -0.00001 1.88149 A12 1.91381 0.00000 0.00001 0.00004 0.00005 1.91385 A13 2.03275 0.00000 0.00000 -0.00001 0.00000 2.03275 A14 2.12671 0.00000 0.00001 0.00000 0.00000 2.12672 A15 2.12372 0.00000 -0.00001 0.00001 0.00000 2.12372 A16 2.07669 0.00000 0.00000 0.00001 0.00001 2.07670 A17 2.18874 0.00000 0.00001 0.00001 0.00002 2.18876 A18 2.01776 -0.00001 -0.00001 -0.00002 -0.00003 2.01773 A19 1.98328 0.00000 0.00004 0.00000 0.00003 1.98331 A20 1.88149 0.00000 0.00000 0.00000 0.00000 1.88149 A21 1.91381 0.00000 0.00001 0.00004 0.00004 1.91386 A22 1.90774 0.00000 -0.00001 -0.00003 -0.00004 1.90771 A23 1.91450 0.00000 -0.00002 0.00001 -0.00001 1.91449 A24 1.85862 0.00000 -0.00001 -0.00001 -0.00002 1.85860 D1 0.00624 0.00000 -0.00003 0.00002 -0.00001 0.00624 D2 -3.13463 0.00000 0.00005 0.00005 0.00011 -3.13453 D3 -3.13617 0.00000 -0.00005 -0.00001 -0.00006 -3.13623 D4 0.00614 0.00000 0.00003 0.00002 0.00006 0.00619 D5 2.01172 0.00000 -0.00049 -0.00004 -0.00053 2.01119 D6 -0.02009 0.00000 -0.00046 -0.00001 -0.00046 -0.02056 D7 -2.16911 0.00000 -0.00047 -0.00007 -0.00054 -2.16965 D8 -1.12918 0.00000 -0.00040 -0.00001 -0.00041 -1.12959 D9 3.12219 0.00000 -0.00037 0.00002 -0.00035 3.12184 D10 0.97318 0.00000 -0.00039 -0.00004 -0.00043 0.97275 D11 1.13756 0.00000 -0.00015 -0.00001 -0.00015 1.13741 D12 -3.02853 0.00000 -0.00014 -0.00005 -0.00018 -3.02871 D13 -1.01184 0.00000 -0.00015 -0.00005 -0.00019 -1.01203 D14 -3.02853 0.00000 -0.00014 -0.00005 -0.00019 -3.02871 D15 -0.91143 0.00000 -0.00012 -0.00009 -0.00022 -0.91165 D16 1.10525 0.00000 -0.00013 -0.00009 -0.00022 1.10503 D17 -1.01183 0.00000 -0.00015 -0.00005 -0.00020 -1.01203 D18 1.10526 0.00000 -0.00014 -0.00009 -0.00023 1.10503 D19 3.12195 0.00000 -0.00015 -0.00009 -0.00023 3.12171 D20 0.00625 0.00000 -0.00003 0.00002 -0.00001 0.00624 D21 -3.13460 0.00000 0.00006 0.00004 0.00010 -3.13450 D22 -3.13616 0.00000 -0.00005 -0.00001 -0.00006 -3.13622 D23 0.00618 0.00000 0.00003 0.00001 0.00004 0.00622 D24 -2.16936 0.00000 -0.00047 0.00001 -0.00046 -2.16982 D25 2.01147 0.00000 -0.00049 0.00004 -0.00045 2.01103 D26 -0.02033 0.00000 -0.00046 0.00007 -0.00039 -0.02072 D27 0.97296 0.00000 -0.00039 0.00004 -0.00035 0.97260 D28 -1.12940 0.00000 -0.00041 0.00006 -0.00034 -1.12974 D29 3.12198 0.00000 -0.00038 0.00009 -0.00028 3.12170 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001500 0.001800 YES RMS Displacement 0.000445 0.001200 YES Predicted change in Energy=-4.224074D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3331 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5045 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1004 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0981 -DE/DX = 0.0 ! ! R8 R(6,14) 1.5483 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0868 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0885 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3331 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.5045 -DE/DX = 0.0 ! ! R14 R(14,15) 1.1004 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0981 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.468 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8518 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.6802 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9856 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.4053 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.6091 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.306 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.693 -DE/DX = 0.0 ! ! A9 A(4,6,14) 113.633 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.4917 -DE/DX = 0.0 ! ! A11 A(7,6,14) 107.8015 -DE/DX = 0.0 ! ! A12 A(8,6,14) 109.6531 -DE/DX = 0.0 ! ! A13 A(10,9,11) 116.468 -DE/DX = 0.0 ! ! A14 A(10,9,12) 121.8517 -DE/DX = 0.0 ! ! A15 A(11,9,12) 121.6803 -DE/DX = 0.0 ! ! A16 A(9,12,13) 118.9856 -DE/DX = 0.0 ! ! A17 A(9,12,14) 125.4053 -DE/DX = 0.0 ! ! A18 A(13,12,14) 115.6091 -DE/DX = 0.0 ! ! A19 A(6,14,12) 113.6333 -DE/DX = 0.0 ! ! A20 A(6,14,15) 107.8015 -DE/DX = 0.0 ! ! A21 A(6,14,16) 109.6534 -DE/DX = 0.0 ! ! A22 A(12,14,15) 109.3057 -DE/DX = 0.0 ! ! A23 A(12,14,16) 109.693 -DE/DX = 0.0 ! ! A24 A(15,14,16) 106.4913 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.3578 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.6013 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.6894 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.3515 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 115.2631 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -1.1512 -DE/DX = 0.0 ! ! D7 D(1,4,6,14) -124.2807 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -64.6972 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 178.8885 -DE/DX = 0.0 ! ! D10 D(5,4,6,14) 55.759 -DE/DX = 0.0 ! ! D11 D(4,6,14,12) 65.1775 -DE/DX = 0.0 ! ! D12 D(4,6,14,15) -173.522 -DE/DX = 0.0 ! ! D13 D(4,6,14,16) -57.9743 -DE/DX = 0.0 ! ! D14 D(7,6,14,12) -173.5217 -DE/DX = 0.0 ! ! D15 D(7,6,14,15) -52.2212 -DE/DX = 0.0 ! ! D16 D(7,6,14,16) 63.3264 -DE/DX = 0.0 ! ! D17 D(8,6,14,12) -57.9738 -DE/DX = 0.0 ! ! D18 D(8,6,14,15) 63.3267 -DE/DX = 0.0 ! ! D19 D(8,6,14,16) 178.8743 -DE/DX = 0.0 ! ! D20 D(10,9,12,13) 0.3582 -DE/DX = 0.0 ! ! D21 D(10,9,12,14) -179.5992 -DE/DX = 0.0 ! ! D22 D(11,9,12,13) -179.6886 -DE/DX = 0.0 ! ! D23 D(11,9,12,14) 0.354 -DE/DX = 0.0 ! ! D24 D(9,12,14,6) -124.295 -DE/DX = 0.0 ! ! D25 D(9,12,14,15) 115.2488 -DE/DX = 0.0 ! ! D26 D(9,12,14,16) -1.1648 -DE/DX = 0.0 ! ! D27 D(13,12,14,6) 55.7463 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -64.7099 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 178.8765 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.712071 1.761225 -0.211048 2 1 0 -2.296757 0.947585 0.209967 3 1 0 -1.686186 1.828633 -1.297105 4 6 0 -1.061082 2.632172 0.560179 5 1 0 -1.113042 2.520208 1.645110 6 6 0 -0.237703 3.789711 0.064596 7 1 0 -0.706348 4.732676 0.384043 8 1 0 -0.235546 3.799006 -1.033489 9 6 0 2.677207 1.744181 0.866942 10 1 0 3.255200 0.925125 0.447192 11 1 0 2.652054 1.813604 1.952890 12 6 0 2.033171 2.619093 0.094366 13 1 0 2.084029 2.504898 -0.990384 14 6 0 1.219332 3.784127 0.588145 15 1 0 1.695712 4.722711 0.267235 16 1 0 1.217266 3.795150 1.686214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086794 0.000000 3 H 1.088455 1.849408 0.000000 4 C 1.333090 2.118342 2.118003 0.000000 5 H 2.092896 2.435972 3.076264 1.091929 0.000000 6 C 2.522796 3.512622 2.792519 1.504477 2.208140 7 H 3.192982 4.109333 3.495684 2.137517 2.578896 8 H 2.647468 3.731671 2.460938 2.140745 3.095192 9 C 4.519747 5.080010 4.871287 3.854534 3.946359 10 H 5.079973 5.557069 5.317537 4.642959 4.802170 11 H 4.871443 5.317753 5.420611 4.049329 3.843171 12 C 3.854356 4.642799 4.049030 3.129146 3.509023 13 H 3.945984 4.801807 3.842647 3.508870 4.143347 14 C 3.650201 4.533417 3.977457 2.555009 2.855632 15 H 4.540060 5.494967 4.718060 3.472187 3.826050 16 H 4.039489 4.757761 4.604065 2.794878 2.656596 6 7 8 9 10 6 C 0.000000 7 H 1.100389 0.000000 8 H 1.098126 1.761474 0.000000 9 C 3.650295 4.540125 4.039563 0.000000 10 H 4.533498 5.495024 4.757827 1.086794 0.000000 11 H 3.977606 4.718169 4.604184 1.088455 1.849408 12 C 2.555015 3.472191 2.794876 1.333089 2.118341 13 H 2.855551 3.825996 2.656502 2.092896 2.435970 14 C 1.548253 2.156304 2.178667 2.522797 3.512623 15 H 2.156304 2.404919 2.504970 3.192901 4.109263 16 H 2.178671 2.504974 3.083417 2.647472 3.731675 11 12 13 14 15 11 H 0.000000 12 C 2.118004 0.000000 13 H 3.076264 1.091930 0.000000 14 C 2.792522 1.504479 2.208140 0.000000 15 H 3.495557 2.137514 2.578971 1.100391 0.000000 16 H 2.460946 2.140745 3.095191 1.098126 1.761471 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 -2.251465 -0.977205 -0.194051 2 1 0 -2.761024 -1.793542 0.310988 3 1 0 -2.393653 -0.908885 -1.271014 4 6 0 -1.492748 -0.104173 0.468740 5 1 0 -1.376322 -0.217154 1.548551 6 6 0 -0.760206 1.057093 -0.146317 7 1 0 -1.177678 1.997895 0.242869 8 1 0 -0.927465 1.067211 -1.231583 9 6 0 2.251584 -0.977087 0.194097 10 1 0 2.761139 -1.793459 -0.310888 11 1 0 2.393941 -0.908573 1.271025 12 6 0 1.492671 -0.104244 -0.468718 13 1 0 1.376072 -0.217426 -1.548489 14 6 0 0.760152 1.057083 0.146254 15 1 0 1.177649 1.997846 -0.243003 16 1 0 0.927417 1.067282 1.231519 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8281451 2.0846857 1.7256242 ********************************************************************** 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 -- -10.18791 -10.18772 -10.18452 -10.18451 -10.17334 Alpha occ. eigenvalues -- -10.17334 -0.80810 -0.76347 -0.70968 -0.62942 Alpha occ. eigenvalues -- -0.55320 -0.54878 -0.46609 -0.45438 -0.42907 Alpha occ. eigenvalues -- -0.42860 -0.39372 -0.36674 -0.35616 -0.33409 Alpha occ. eigenvalues -- -0.32995 -0.25127 -0.24809 Alpha virt. eigenvalues -- 0.02490 0.02683 0.11241 0.11329 0.12983 Alpha virt. eigenvalues -- 0.14318 0.15286 0.17504 0.17959 0.18985 Alpha virt. eigenvalues -- 0.19565 0.19986 0.23953 0.29288 0.31371 Alpha virt. eigenvalues -- 0.36529 0.38777 0.48956 0.49543 0.51482 Alpha virt. eigenvalues -- 0.53745 0.53888 0.58332 0.62163 0.63042 Alpha virt. eigenvalues -- 0.65134 0.66087 0.68126 0.68246 0.71036 Alpha virt. eigenvalues -- 0.75281 0.77515 0.80868 0.85484 0.85725 Alpha virt. eigenvalues -- 0.85973 0.87869 0.89506 0.91396 0.92698 Alpha virt. eigenvalues -- 0.93916 0.95239 0.98137 0.98425 1.10942 Alpha virt. eigenvalues -- 1.12607 1.16424 1.23972 1.33633 1.34236 Alpha virt. eigenvalues -- 1.38508 1.48468 1.49241 1.61348 1.62618 Alpha virt. eigenvalues -- 1.66840 1.71045 1.75795 1.86745 1.88735 Alpha virt. eigenvalues -- 1.89301 1.95113 1.98676 1.98681 2.02333 Alpha virt. eigenvalues -- 2.12188 2.16642 2.20074 2.22280 2.25629 Alpha virt. eigenvalues -- 2.32511 2.36230 2.44883 2.46322 2.50960 Alpha virt. eigenvalues -- 2.59521 2.60943 2.76737 2.80202 2.87484 Alpha virt. eigenvalues -- 2.89978 4.08539 4.14653 4.18870 4.35790 Alpha virt. eigenvalues -- 4.38770 4.51001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.006101 0.364650 0.368455 0.686415 -0.046712 -0.032974 2 H 0.364650 0.569672 -0.044167 -0.023780 -0.008366 0.005052 3 H 0.368455 -0.044167 0.577598 -0.035088 0.006193 -0.012893 4 C 0.686415 -0.023780 -0.035088 4.751783 0.367084 0.398222 5 H -0.046712 -0.008366 0.006193 0.367084 0.613494 -0.059286 6 C -0.032974 0.005052 -0.012893 0.398222 -0.059286 5.065630 7 H 0.000277 -0.000210 0.000180 -0.035536 -0.001341 0.361415 8 H -0.006546 0.000050 0.007148 -0.039774 0.005464 0.367778 9 C -0.000159 0.000010 0.000006 0.001424 0.000217 -0.000611 10 H 0.000010 0.000000 0.000000 -0.000024 0.000001 -0.000135 11 H 0.000006 0.000000 0.000000 -0.000007 0.000016 0.000212 12 C 0.001425 -0.000024 -0.000007 0.002737 -0.000461 -0.046654 13 H 0.000217 0.000001 0.000016 -0.000461 0.000039 -0.001777 14 C -0.000614 -0.000135 0.000212 -0.046658 -0.001776 0.338145 15 H -0.000106 0.000003 -0.000007 0.004958 -0.000054 -0.037173 16 H 0.000157 0.000004 0.000015 -0.005623 0.004018 -0.037274 7 8 9 10 11 12 1 C 0.000277 -0.006546 -0.000159 0.000010 0.000006 0.001425 2 H -0.000210 0.000050 0.000010 0.000000 0.000000 -0.000024 3 H 0.000180 0.007148 0.000006 0.000000 0.000000 -0.000007 4 C -0.035536 -0.039774 0.001424 -0.000024 -0.000007 0.002737 5 H -0.001341 0.005464 0.000217 0.000001 0.000016 -0.000461 6 C 0.361415 0.367778 -0.000611 -0.000135 0.000212 -0.046654 7 H 0.603597 -0.034719 -0.000106 0.000003 -0.000007 0.004958 8 H -0.034719 0.598394 0.000157 0.000004 0.000015 -0.005624 9 C -0.000106 0.000157 5.006108 0.364650 0.368455 0.686413 10 H 0.000003 0.000004 0.364650 0.569673 -0.044168 -0.023779 11 H -0.000007 0.000015 0.368455 -0.044168 0.577599 -0.035088 12 C 0.004958 -0.005624 0.686413 -0.023779 -0.035088 4.751778 13 H -0.000053 0.004018 -0.046711 -0.008367 0.006193 0.367085 14 C -0.037173 -0.037274 -0.032973 0.005052 -0.012893 0.398219 15 H -0.003296 -0.002612 0.000275 -0.000210 0.000180 -0.035538 16 H -0.002611 0.005247 -0.006545 0.000050 0.007147 -0.039773 13 14 15 16 1 C 0.000217 -0.000614 -0.000106 0.000157 2 H 0.000001 -0.000135 0.000003 0.000004 3 H 0.000016 0.000212 -0.000007 0.000015 4 C -0.000461 -0.046658 0.004958 -0.005623 5 H 0.000039 -0.001776 -0.000054 0.004018 6 C -0.001777 0.338145 -0.037173 -0.037274 7 H -0.000053 -0.037173 -0.003296 -0.002611 8 H 0.004018 -0.037274 -0.002612 0.005247 9 C -0.046711 -0.032973 0.000275 -0.006545 10 H -0.008367 0.005052 -0.000210 0.000050 11 H 0.006193 -0.012893 0.000180 0.007147 12 C 0.367085 0.398219 -0.035538 -0.039773 13 H 0.613495 -0.059289 -0.001339 0.005464 14 C -0.059289 5.065637 0.361415 0.367777 15 H -0.001339 0.361415 0.603595 -0.034719 16 H 0.005464 0.367777 -0.034719 0.598392 Mulliken charges: 1 1 C -0.340603 2 H 0.137242 3 H 0.132340 4 C -0.025671 5 H 0.121470 6 C -0.307678 7 H 0.144624 8 H 0.138273 9 C -0.340607 10 H 0.137241 11 H 0.132340 12 C -0.025667 13 H 0.121468 14 C -0.307673 15 H 0.144628 16 H 0.138274 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.071021 4 C 0.095799 6 C -0.024781 9 C -0.071026 12 C 0.095801 14 C -0.024772 Electronic spatial extent (au): = 754.7777 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4396 Z= 0.0000 Tot= 0.4396 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4134 YY= -37.5912 ZZ= -35.8803 XY= 0.0000 XZ= 0.3413 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4518 YY= 0.3704 ZZ= 2.0814 XY= 0.0000 XZ= 0.3413 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= 1.7099 ZZZ= 0.0002 XYY= -0.0004 XXY= -6.9639 XXZ= 0.0017 XZZ= -0.0004 YZZ= -0.6392 YYZ= -0.0004 XYZ= 0.5228 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -724.6050 YYYY= -247.1267 ZZZZ= -99.6378 XXXY= -0.0017 XXXZ= 5.0572 YYYX= 0.0007 YYYZ= 0.0003 ZZZX= 2.0647 ZZZY= 0.0011 XXYY= -142.0173 XXZZ= -125.5335 YYZZ= -59.4879 XXYZ= 0.0002 YYXZ= -3.9665 ZZXY= 0.0005 N-N= 2.166210137953D+02 E-N=-9.752720359007D+02 KE= 2.322190025465D+02 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RB3LYP|6-31G(d)|C6H10|QL811|13-Mar -2014|0||# opt b3lyp/6-31g(d) geom=connectivity||51IRCOPTIMISATIONPART 1||0,1|C,-1.7120713036,1.7612245769,-0.2110478465|H,-2.2967574201,0.94 75854695,0.2099672452|H,-1.6861864834,1.828632934,-1.2971051917|C,-1.0 610817698,2.6321718317,0.560179448|H,-1.1130421168,2.5202079859,1.6451 099602|C,-0.2377032975,3.7897111671,0.0645960096|H,-0.7063475492,4.732 6761196,0.3840426533|H,-0.23554649,3.7990055422,-1.0334886311|C,2.6772 067981,1.7441812957,0.8669423945|H,3.2551999246,0.925124681,0.44719196 94|H,2.6520535085,1.8136043232,1.9528900282|C,2.0331712767,2.619093288 ,0.0943659352|H,2.0840287083,2.5048975121,-0.9903843035|C,1.219332173, 3.7841272051,0.5881450176|H,1.6957124381,4.7227106031,0.2672354962|H,1 .2172659633,3.7951502648,1.6862138154||Version=EM64W-G09RevD.01|State= 1-A|HF=-234.610685|RMSD=8.957e-009|RMSF=4.612e-006|Dipole=0.0007007,0. 1729634,-0.0001308|Quadrupole=-1.8199699,0.2753641,1.5446058,0.0083556 ,-0.2718967,0.0023387|PG=C01 [X(C6H10)]||@ "PERFECTION IS NOT AN ACCIDENT" -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY Job cpu time: 0 days 0 hours 1 minutes 31.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 13:59:11 2014.