Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2940. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 25-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\cope rearrangement\c Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- cope_KK_opt_3-21G_E ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.82719 -0.56483 -0.31205 C 2.81799 0.18981 0.2222 H 1.99732 -1.60007 -0.52237 H 3.77039 -0.24961 0.4337 H 2.64786 1.22504 0.43253 C 0.45643 0.0676 -0.61644 C -0.45643 -0.0676 0.61644 H 0.00879 -0.43461 -1.44848 H 0.58594 1.10317 -0.8525 H -0.58594 -1.10317 0.8525 H -0.00879 0.43461 1.44848 C -1.82719 0.56483 0.31205 C -2.81799 -0.18981 -0.2222 H -1.99732 1.60007 0.52237 H -3.77039 0.24961 -0.4337 H -2.64786 -1.22504 -0.43253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(2,4) 1.07 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.54 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.07 estimate D2E/DX2 ! ! R10 R(7,11) 1.07 estimate D2E/DX2 ! ! R11 R(7,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,2,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,7,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,7,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,7,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,7,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.4712 estimate D2E/DX2 ! ! A19 A(7,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(7,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.0001 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -179.9999 estimate D2E/DX2 ! ! D3 D(6,1,2,4) 179.9999 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 0.0001 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -90.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 150.0 estimate D2E/DX2 ! ! D7 D(2,1,6,9) 30.0 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 90.0 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -30.0 estimate D2E/DX2 ! ! D10 D(3,1,6,9) -150.0 estimate D2E/DX2 ! ! D11 D(1,6,7,10) -60.0 estimate D2E/DX2 ! ! D12 D(1,6,7,11) 60.0 estimate D2E/DX2 ! ! D13 D(1,6,7,12) 180.0 estimate D2E/DX2 ! ! D14 D(8,6,7,10) 60.0 estimate D2E/DX2 ! ! D15 D(8,6,7,11) 180.0 estimate D2E/DX2 ! ! D16 D(8,6,7,12) -60.0 estimate D2E/DX2 ! ! D17 D(9,6,7,10) 180.0 estimate D2E/DX2 ! ! D18 D(9,6,7,11) -60.0 estimate D2E/DX2 ! ! D19 D(9,6,7,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,7,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(6,7,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(10,7,12,13) -30.0 estimate D2E/DX2 ! ! D23 D(10,7,12,14) 150.0 estimate D2E/DX2 ! ! D24 D(11,7,12,13) -150.0 estimate D2E/DX2 ! ! D25 D(11,7,12,14) 30.0 estimate D2E/DX2 ! ! D26 D(7,12,13,15) -180.0 estimate D2E/DX2 ! ! D27 D(7,12,13,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 1.827192 -0.564829 -0.312047 2 6 0 2.817986 0.189805 0.222202 3 1 0 1.997318 -1.600068 -0.522370 4 1 0 3.770394 -0.249613 0.433697 5 1 0 2.647859 1.225044 0.432527 6 6 0 0.456435 0.067604 -0.616439 7 6 0 -0.456435 -0.067604 0.616439 8 1 0 0.008790 -0.434605 -1.448485 9 1 0 0.585937 1.103175 -0.852497 10 1 0 -0.585937 -1.103175 0.852497 11 1 0 -0.008790 0.434605 1.448485 12 6 0 -1.827192 0.564829 0.312047 13 6 0 -2.817986 -0.189805 -0.222203 14 1 0 -1.997318 1.600068 0.522370 15 1 0 -3.770394 0.249613 -0.433696 16 1 0 -2.647859 -1.225045 -0.432527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 2.105120 1.070000 2.425200 0.000000 5 H 2.105120 1.070000 3.052261 1.853294 0.000000 6 C 1.540000 2.509019 2.272510 3.490808 2.691159 7 C 2.514809 3.308098 3.109057 4.234691 3.367700 8 H 2.148263 3.327561 2.483995 4.210284 3.641061 9 H 2.148263 2.640315 3.067328 3.691219 2.432624 10 H 2.732978 3.695370 2.968226 4.458877 4.006796 11 H 2.732978 3.091012 3.471114 3.972428 2.952076 12 C 3.875582 4.661157 4.473243 5.657833 4.525094 13 C 4.661157 5.666196 5.026538 6.621218 5.683831 14 H 4.473243 5.026538 5.223932 6.057696 4.661157 15 H 5.657834 6.621218 6.057696 7.606911 6.549488 16 H 4.525095 5.683831 4.661157 6.549488 5.898804 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 1.070000 2.148263 0.000000 9 H 1.070000 2.148263 1.747303 0.000000 10 H 2.148263 1.070000 2.468846 3.024610 0.000000 11 H 2.148263 1.070000 3.024610 2.468846 1.747303 12 C 2.514809 1.540000 2.732978 2.732978 2.148263 13 C 3.308098 2.509019 3.091012 3.695370 2.640315 14 H 3.109057 2.272510 3.471114 2.968226 3.067328 15 H 4.234691 3.490808 3.972428 4.458877 3.691219 16 H 3.367701 2.691159 2.952076 4.006797 2.432624 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 3.327561 1.355200 0.000000 14 H 2.483995 1.070000 2.105120 0.000000 15 H 4.210284 2.105120 1.070000 2.425200 0.000000 16 H 3.641061 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.827192 -0.564829 -0.312047 2 6 0 2.817986 0.189805 0.222202 3 1 0 1.997318 -1.600068 -0.522370 4 1 0 3.770394 -0.249613 0.433697 5 1 0 2.647859 1.225044 0.432527 6 6 0 0.456435 0.067604 -0.616439 7 6 0 -0.456435 -0.067604 0.616439 8 1 0 0.008790 -0.434605 -1.448485 9 1 0 0.585937 1.103175 -0.852497 10 1 0 -0.585937 -1.103175 0.852497 11 1 0 -0.008790 0.434605 1.448485 12 6 0 -1.827192 0.564829 0.312047 13 6 0 -2.817986 -0.189805 -0.222202 14 1 0 -1.997318 1.600068 0.522370 15 1 0 -3.770394 0.249613 -0.433697 16 1 0 -2.647859 -1.225044 -0.432527 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9781202 1.4814250 1.4308005 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8816340755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.00D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.682792774 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17707 -11.17680 -11.16486 -11.16464 -11.16028 Alpha occ. eigenvalues -- -11.16027 -1.09430 -1.04077 -0.96654 -0.86334 Alpha occ. eigenvalues -- -0.75795 -0.75725 -0.66595 -0.62825 -0.61003 Alpha occ. eigenvalues -- -0.56484 -0.54674 -0.52998 -0.51348 -0.48625 Alpha occ. eigenvalues -- -0.45901 -0.36317 -0.34195 Alpha virt. eigenvalues -- 0.17009 0.18826 0.27441 0.29485 0.31030 Alpha virt. eigenvalues -- 0.31812 0.34611 0.34875 0.37056 0.37865 Alpha virt. eigenvalues -- 0.38376 0.39446 0.44134 0.50076 0.51900 Alpha virt. eigenvalues -- 0.55772 0.57806 0.85271 0.91033 0.93309 Alpha virt. eigenvalues -- 0.94372 0.98482 0.99411 1.01540 1.03419 Alpha virt. eigenvalues -- 1.08391 1.08581 1.09899 1.10491 1.12680 Alpha virt. eigenvalues -- 1.18400 1.23633 1.26748 1.31466 1.32725 Alpha virt. eigenvalues -- 1.35396 1.37294 1.39440 1.39515 1.40717 Alpha virt. eigenvalues -- 1.44405 1.46502 1.62618 1.64572 1.73278 Alpha virt. eigenvalues -- 1.78491 1.82295 1.98904 2.16305 2.25961 Alpha virt. eigenvalues -- 2.52071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308908 0.525242 0.399712 -0.050236 -0.054357 0.272702 2 C 0.525242 5.224010 -0.039499 0.394136 0.400323 -0.089784 3 H 0.399712 -0.039499 0.444470 -0.001311 0.001980 -0.030732 4 H -0.050236 0.394136 -0.001311 0.463025 -0.018968 0.002482 5 H -0.054357 0.400323 0.001980 -0.018968 0.464663 -0.001955 6 C 0.272702 -0.089784 -0.030732 0.002482 -0.001955 5.464798 7 C -0.089979 0.000046 0.001006 -0.000052 0.000287 0.228475 8 H -0.041896 0.002573 -0.001198 -0.000052 0.000056 0.385362 9 H -0.044343 -0.000156 0.001585 0.000046 0.001547 0.393246 10 H 0.000097 0.000362 0.000419 -0.000002 0.000008 -0.045782 11 H -0.000584 0.002371 0.000094 -0.000016 0.000379 -0.045927 12 C 0.005603 -0.000057 -0.000038 0.000001 -0.000009 -0.089979 13 C -0.000057 -0.000001 0.000002 0.000000 0.000000 0.000046 14 H -0.000038 0.000002 0.000000 0.000000 0.000000 0.001006 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000052 16 H -0.000009 0.000000 0.000000 0.000000 0.000000 0.000287 7 8 9 10 11 12 1 C -0.089979 -0.041896 -0.044343 0.000097 -0.000584 0.005603 2 C 0.000046 0.002573 -0.000156 0.000362 0.002371 -0.000057 3 H 0.001006 -0.001198 0.001585 0.000419 0.000094 -0.000038 4 H -0.000052 -0.000052 0.000046 -0.000002 -0.000016 0.000001 5 H 0.000287 0.000056 0.001547 0.000008 0.000379 -0.000009 6 C 0.228475 0.385362 0.393246 -0.045782 -0.045927 -0.089979 7 C 5.464798 -0.045927 -0.045782 0.393246 0.385362 0.272702 8 H -0.045927 0.490856 -0.021018 -0.000956 0.003177 -0.000584 9 H -0.045782 -0.021018 0.484753 0.002953 -0.000956 0.000097 10 H 0.393246 -0.000956 0.002953 0.484753 -0.021018 -0.044343 11 H 0.385362 0.003177 -0.000956 -0.021018 0.490856 -0.041896 12 C 0.272702 -0.000584 0.000097 -0.044343 -0.041896 5.308908 13 C -0.089784 0.002371 0.000362 -0.000156 0.002573 0.525242 14 H -0.030732 0.000094 0.000419 0.001585 -0.001198 0.399712 15 H 0.002482 -0.000016 -0.000002 0.000046 -0.000052 -0.050236 16 H -0.001955 0.000379 0.000008 0.001547 0.000056 -0.054357 13 14 15 16 1 C -0.000057 -0.000038 0.000001 -0.000009 2 C -0.000001 0.000002 0.000000 0.000000 3 H 0.000002 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000046 0.001006 -0.000052 0.000287 7 C -0.089784 -0.030732 0.002482 -0.001955 8 H 0.002371 0.000094 -0.000016 0.000379 9 H 0.000362 0.000419 -0.000002 0.000008 10 H -0.000156 0.001585 0.000046 0.001547 11 H 0.002573 -0.001198 -0.000052 0.000056 12 C 0.525242 0.399712 -0.050236 -0.054357 13 C 5.224010 -0.039499 0.394136 0.400323 14 H -0.039499 0.444470 -0.001311 0.001980 15 H 0.394136 -0.001311 0.463025 -0.018968 16 H 0.400323 0.001980 -0.018968 0.464663 Mulliken charges: 1 1 C -0.230766 2 C -0.419567 3 H 0.223511 4 H 0.210947 5 H 0.206047 6 C -0.444192 7 C -0.444192 8 H 0.226779 9 H 0.227241 10 H 0.227241 11 H 0.226779 12 C -0.230766 13 C -0.419567 14 H 0.223511 15 H 0.210947 16 H 0.206047 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007255 2 C -0.002573 6 C 0.009828 7 C 0.009828 12 C -0.007255 13 C -0.002573 Electronic spatial extent (au): = 864.3496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4918 YY= -36.0518 ZZ= -41.7820 XY= -0.6580 XZ= 1.6585 YZ= 1.6242 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3833 YY= 3.0567 ZZ= -2.6735 XY= -0.6580 XZ= 1.6585 YZ= 1.6242 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -949.8888 YYYY= -96.0056 ZZZZ= -107.7608 XXXY= -1.9396 XXXZ= 35.6578 YYYX= 13.1216 YYYZ= -6.1123 ZZZX= 2.2861 ZZZY= -7.7072 XXYY= -171.6790 XXZZ= -203.2652 YYZZ= -34.7129 XXYZ= 3.3148 YYXZ= -0.8187 ZZXY= 6.1321 N-N= 2.138816340755D+02 E-N=-9.658678898720D+02 KE= 2.311264548857D+02 Symmetry AG KE= 1.170932927645D+02 Symmetry AU KE= 1.140331621211D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026022374 0.046078465 0.014267187 2 6 -0.034896442 -0.036416544 -0.021078783 3 1 -0.003090774 -0.003239289 -0.000659452 4 1 0.003309716 0.003722164 0.003311025 5 1 0.004362380 0.003001345 0.000979641 6 6 0.021114551 -0.018855821 0.012823864 7 6 -0.021114551 0.018855821 -0.012823864 8 1 -0.006044620 -0.001762216 -0.007601068 9 1 0.001058897 0.008366253 -0.003953984 10 1 -0.001058897 -0.008366253 0.003953984 11 1 0.006044620 0.001762216 0.007601068 12 6 -0.026022374 -0.046078465 -0.014267187 13 6 0.034896442 0.036416544 0.021078783 14 1 0.003090774 0.003239289 0.000659452 15 1 -0.003309716 -0.003722164 -0.003311025 16 1 -0.004362380 -0.003001345 -0.000979641 ------------------------------------------------------------------- Cartesian Forces: Max 0.046078465 RMS 0.017353458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043056466 RMS 0.008787302 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.36722806D-02 EMin= 2.36823543D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04634191 RMS(Int)= 0.00113161 Iteration 2 RMS(Cart)= 0.00180982 RMS(Int)= 0.00015771 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00015771 ClnCor: largest displacement from symmetrization is 1.53D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04306 0.00000 -0.07786 -0.07786 2.48309 R2 2.02201 0.00277 0.00000 0.00718 0.00718 2.02919 R3 2.91018 -0.00985 0.00000 -0.03295 -0.03295 2.87723 R4 2.02201 0.00207 0.00000 0.00537 0.00537 2.02737 R5 2.02201 0.00240 0.00000 0.00623 0.00623 2.02823 R6 2.91018 0.00862 0.00000 0.02886 0.02886 2.93904 R7 2.02201 0.00927 0.00000 0.02401 0.02401 2.04602 R8 2.02201 0.00910 0.00000 0.02357 0.02357 2.04558 R9 2.02201 0.00910 0.00000 0.02357 0.02357 2.04558 R10 2.02201 0.00927 0.00000 0.02401 0.02401 2.04602 R11 2.91018 -0.00985 0.00000 -0.03295 -0.03295 2.87723 R12 2.56096 -0.04306 0.00000 -0.07786 -0.07786 2.48309 R13 2.02201 0.00277 0.00000 0.00718 0.00718 2.02919 R14 2.02201 0.00207 0.00000 0.00537 0.00537 2.02737 R15 2.02201 0.00240 0.00000 0.00623 0.00623 2.02823 A1 2.09440 -0.00324 0.00000 -0.00880 -0.00896 2.08543 A2 2.09440 0.01334 0.00000 0.05708 0.05692 2.15131 A3 2.09440 -0.01010 0.00000 -0.04828 -0.04844 2.04596 A4 2.09440 0.00426 0.00000 0.02455 0.02455 2.11894 A5 2.09440 0.00259 0.00000 0.01492 0.01492 2.10931 A6 2.09440 -0.00685 0.00000 -0.03947 -0.03947 2.05493 A7 1.91063 0.00642 0.00000 0.03357 0.03342 1.94405 A8 1.91063 0.00026 0.00000 0.01134 0.01150 1.92214 A9 1.91063 -0.00270 0.00000 -0.00845 -0.00872 1.90191 A10 1.91063 -0.00370 0.00000 -0.02206 -0.02229 1.88835 A11 1.91063 0.00010 0.00000 0.00712 0.00694 1.91758 A12 1.91063 -0.00038 0.00000 -0.02152 -0.02158 1.88905 A13 1.91063 0.00010 0.00000 0.00712 0.00694 1.91758 A14 1.91063 -0.00370 0.00000 -0.02206 -0.02229 1.88835 A15 1.91063 0.00642 0.00000 0.03357 0.03342 1.94405 A16 1.91063 -0.00038 0.00000 -0.02152 -0.02158 1.88905 A17 1.91063 -0.00270 0.00000 -0.00845 -0.00872 1.90191 A18 1.91063 0.00026 0.00000 0.01134 0.01150 1.92214 A19 2.09440 0.01334 0.00000 0.05708 0.05692 2.15131 A20 2.09440 -0.01010 0.00000 -0.04828 -0.04844 2.04596 A21 2.09440 -0.00324 0.00000 -0.00880 -0.00896 2.08543 A22 2.09440 0.00426 0.00000 0.02455 0.02455 2.11894 A23 2.09440 0.00259 0.00000 0.01492 0.01492 2.10931 A24 2.09440 -0.00685 0.00000 -0.03947 -0.03947 2.05493 D1 0.00000 -0.00054 0.00000 -0.00717 -0.00696 -0.00696 D2 -3.14159 -0.00060 0.00000 -0.00865 -0.00844 3.13316 D3 3.14159 -0.00142 0.00000 -0.04112 -0.04133 3.10026 D4 0.00000 -0.00148 0.00000 -0.04260 -0.04281 -0.04281 D5 -1.57080 -0.00111 0.00000 -0.02859 -0.02859 -1.59938 D6 2.61799 -0.00068 0.00000 -0.02908 -0.02938 2.58861 D7 0.52360 0.00129 0.00000 -0.00449 -0.00464 0.51896 D8 1.57080 -0.00199 0.00000 -0.06254 -0.06224 1.50856 D9 -0.52360 -0.00155 0.00000 -0.06303 -0.06303 -0.58663 D10 -2.61799 0.00041 0.00000 -0.03844 -0.03829 -2.65628 D11 -1.04720 0.00068 0.00000 0.01457 0.01479 -1.03240 D12 1.04720 -0.00199 0.00000 -0.02093 -0.02064 1.02655 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00267 0.00000 0.03550 0.03544 1.08263 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.04720 0.00199 0.00000 0.02093 0.02064 -1.02655 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.04720 -0.00267 0.00000 -0.03550 -0.03544 -1.08263 D19 1.04720 -0.00068 0.00000 -0.01457 -0.01479 1.03240 D20 1.57080 0.00111 0.00000 0.02859 0.02859 1.59938 D21 -1.57080 0.00199 0.00000 0.06254 0.06224 -1.50856 D22 -0.52360 -0.00129 0.00000 0.00449 0.00464 -0.51896 D23 2.61799 -0.00041 0.00000 0.03844 0.03829 2.65628 D24 -2.61799 0.00068 0.00000 0.02908 0.02938 -2.58861 D25 0.52360 0.00155 0.00000 0.06303 0.06303 0.58663 D26 -3.14159 0.00142 0.00000 0.04112 0.04133 -3.10026 D27 0.00000 0.00148 0.00000 0.04260 0.04281 0.04281 D28 0.00000 0.00054 0.00000 0.00717 0.00696 0.00696 D29 3.14159 0.00060 0.00000 0.00865 0.00844 -3.13316 Item Value Threshold Converged? Maximum Force 0.043056 0.000450 NO RMS Force 0.008787 0.000300 NO Maximum Displacement 0.166445 0.001800 NO RMS Displacement 0.045770 0.001200 NO Predicted change in Energy=-7.325628D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.852415 -0.513409 -0.302266 2 6 0 2.843519 0.184160 0.205371 3 1 0 1.986668 -1.561775 -0.491877 4 1 0 3.785168 -0.272481 0.441514 5 1 0 2.735938 1.234808 0.396488 6 6 0 0.482877 0.079292 -0.604368 7 6 0 -0.482877 -0.079292 0.604368 8 1 0 0.041049 -0.419412 -1.457792 9 1 0 0.598995 1.127715 -0.847419 10 1 0 -0.598994 -1.127715 0.847419 11 1 0 -0.041049 0.419412 1.457792 12 6 0 -1.852415 0.513409 0.302266 13 6 0 -2.843519 -0.184160 -0.205371 14 1 0 -1.986668 1.561775 0.491877 15 1 0 -3.785168 0.272481 -0.441514 16 1 0 -2.735938 -1.234808 -0.396488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.313996 0.000000 3 H 1.073801 2.066069 0.000000 4 H 2.084896 1.072841 2.401687 0.000000 5 H 2.079696 1.073294 3.028445 1.837071 0.000000 6 C 1.522562 2.497861 2.228709 3.481773 2.722722 7 C 2.542445 3.360582 3.081908 4.275517 3.482936 8 H 2.150610 3.314250 2.454266 4.200878 3.665682 9 H 2.135777 2.652651 3.047196 3.711280 2.474935 10 H 2.776428 3.739538 2.944108 4.485205 4.111767 11 H 2.748302 3.153511 3.440631 4.018889 3.082676 12 C 3.891732 4.708459 4.435720 5.693800 4.645673 13 C 4.708459 5.713736 5.030966 6.660762 5.788441 14 H 4.435720 5.030966 5.148955 6.056494 4.734872 15 H 5.693800 6.660762 6.056494 7.641120 6.644784 16 H 4.645673 5.788441 4.734872 6.644784 6.055514 6 7 8 9 10 6 C 0.000000 7 C 1.555272 0.000000 8 H 1.082705 2.154688 0.000000 9 H 1.082473 2.176005 1.754269 0.000000 10 H 2.176005 1.082473 2.495064 3.065064 0.000000 11 H 2.154688 1.082705 3.034962 2.495064 1.754269 12 C 2.542445 1.522562 2.748302 2.776428 2.135777 13 C 3.360582 2.497861 3.153511 3.739538 2.652651 14 H 3.081908 2.228709 3.440631 2.944108 3.047196 15 H 4.275517 3.481773 4.018889 4.485205 3.711280 16 H 3.482936 2.722722 3.082676 4.111767 2.474935 11 12 13 14 15 11 H 0.000000 12 C 2.150610 0.000000 13 C 3.314250 1.313996 0.000000 14 H 2.454266 1.073801 2.066069 0.000000 15 H 4.200878 2.084896 1.072841 2.401687 0.000000 16 H 3.665682 2.079696 1.073294 3.028445 1.837071 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.852415 -0.513409 -0.302266 2 6 0 2.843519 0.184160 0.205371 3 1 0 1.986668 -1.561775 -0.491877 4 1 0 3.785168 -0.272481 0.441514 5 1 0 2.735938 1.234808 0.396488 6 6 0 0.482877 0.079292 -0.604368 7 6 0 -0.482877 -0.079292 0.604368 8 1 0 0.041049 -0.419412 -1.457792 9 1 0 0.598995 1.127715 -0.847419 10 1 0 -0.598995 -1.127715 0.847419 11 1 0 -0.041049 0.419412 1.457792 12 6 0 -1.852415 0.513409 0.302266 13 6 0 -2.843519 -0.184160 -0.205371 14 1 0 -1.986668 1.561775 0.491877 15 1 0 -3.785168 0.272481 -0.441514 16 1 0 -2.735938 -1.234808 -0.396488 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6933544 1.4502582 1.4100082 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.1884149966 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.85D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\cope rearrangement\c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002900 -0.000097 -0.002202 Ang= -0.42 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.690191658 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006572257 0.002113895 -0.000165870 2 6 0.000778178 -0.000896421 -0.000674177 3 1 -0.002019619 -0.001858890 0.000097592 4 1 0.001117909 0.002085696 0.000461329 5 1 0.002609597 0.001279541 0.001234966 6 6 0.005070079 -0.005031524 0.001053681 7 6 -0.005070079 0.005031524 -0.001053681 8 1 -0.000095975 0.000948793 -0.001294797 9 1 -0.002225699 0.001407682 0.000132919 10 1 0.002225699 -0.001407682 -0.000132919 11 1 0.000095975 -0.000948793 0.001294797 12 6 0.006572257 -0.002113895 0.000165870 13 6 -0.000778178 0.000896421 0.000674177 14 1 0.002019619 0.001858890 -0.000097592 15 1 -0.001117909 -0.002085696 -0.000461329 16 1 -0.002609597 -0.001279541 -0.001234966 ------------------------------------------------------------------- Cartesian Forces: Max 0.006572257 RMS 0.002367789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005104001 RMS 0.001802284 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.40D-03 DEPred=-7.33D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 5.0454D-01 8.0250D-01 Trust test= 1.01D+00 RLast= 2.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01242 0.01260 Eigenvalues --- 0.02680 0.02681 0.02681 0.02722 0.04106 Eigenvalues --- 0.04108 0.05333 0.05364 0.08933 0.08970 Eigenvalues --- 0.12613 0.12815 0.14437 0.15994 0.15996 Eigenvalues --- 0.16000 0.16000 0.16028 0.20810 0.21975 Eigenvalues --- 0.22001 0.22482 0.27640 0.28519 0.28753 Eigenvalues --- 0.36760 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37357 Eigenvalues --- 0.53930 0.62943 RFO step: Lambda=-2.10041779D-03 EMin= 2.34382036D-03 Quartic linear search produced a step of 0.05845. Iteration 1 RMS(Cart)= 0.08375062 RMS(Int)= 0.00261963 Iteration 2 RMS(Cart)= 0.00337789 RMS(Int)= 0.00002789 Iteration 3 RMS(Cart)= 0.00000433 RMS(Int)= 0.00002768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002768 ClnCor: largest displacement from symmetrization is 8.05D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48309 0.00510 -0.00455 0.00725 0.00270 2.48580 R2 2.02919 0.00155 0.00042 0.00455 0.00497 2.03416 R3 2.87723 -0.00455 -0.00193 -0.01760 -0.01953 2.85770 R4 2.02737 0.00019 0.00031 0.00072 0.00103 2.02841 R5 2.02823 0.00121 0.00036 0.00359 0.00395 2.03218 R6 2.93904 -0.00148 0.00169 -0.00451 -0.00282 2.93622 R7 2.04602 0.00062 0.00140 0.00252 0.00392 2.04994 R8 2.04558 0.00109 0.00138 0.00383 0.00520 2.05078 R9 2.04558 0.00109 0.00138 0.00383 0.00520 2.05078 R10 2.04602 0.00062 0.00140 0.00252 0.00392 2.04994 R11 2.87723 -0.00455 -0.00193 -0.01760 -0.01953 2.85770 R12 2.48309 0.00510 -0.00455 0.00725 0.00270 2.48580 R13 2.02919 0.00155 0.00042 0.00455 0.00497 2.03416 R14 2.02737 0.00019 0.00031 0.00072 0.00103 2.02841 R15 2.02823 0.00121 0.00036 0.00359 0.00395 2.03218 A1 2.08543 0.00049 -0.00052 0.00570 0.00515 2.09058 A2 2.15131 0.00308 0.00333 0.01628 0.01958 2.17090 A3 2.04596 -0.00356 -0.00283 -0.02162 -0.02448 2.02148 A4 2.11894 0.00124 0.00143 0.00866 0.01008 2.12902 A5 2.10931 0.00234 0.00087 0.01551 0.01636 2.12568 A6 2.05493 -0.00358 -0.00231 -0.02418 -0.02650 2.02843 A7 1.94405 -0.00169 0.00195 -0.00553 -0.00357 1.94048 A8 1.92214 0.00038 0.00067 0.00334 0.00401 1.92615 A9 1.90191 0.00214 -0.00051 0.01946 0.01894 1.92084 A10 1.88835 0.00079 -0.00130 0.00101 -0.00032 1.88803 A11 1.91758 -0.00090 0.00041 -0.00983 -0.00945 1.90813 A12 1.88905 -0.00072 -0.00126 -0.00886 -0.01021 1.87885 A13 1.91758 -0.00090 0.00041 -0.00983 -0.00945 1.90813 A14 1.88835 0.00079 -0.00130 0.00101 -0.00032 1.88803 A15 1.94405 -0.00169 0.00195 -0.00553 -0.00357 1.94048 A16 1.88905 -0.00072 -0.00126 -0.00886 -0.01021 1.87885 A17 1.90191 0.00214 -0.00051 0.01946 0.01894 1.92084 A18 1.92214 0.00038 0.00067 0.00334 0.00401 1.92615 A19 2.15131 0.00308 0.00333 0.01628 0.01958 2.17090 A20 2.04596 -0.00356 -0.00283 -0.02162 -0.02448 2.02148 A21 2.08543 0.00049 -0.00052 0.00570 0.00515 2.09058 A22 2.11894 0.00124 0.00143 0.00866 0.01008 2.12902 A23 2.10931 0.00234 0.00087 0.01551 0.01636 2.12568 A24 2.05493 -0.00358 -0.00231 -0.02418 -0.02650 2.02843 D1 -0.00696 0.00026 -0.00041 0.00549 0.00504 -0.00192 D2 3.13316 -0.00003 -0.00049 -0.00521 -0.00575 3.12741 D3 3.10026 0.00037 -0.00242 0.01812 0.01574 3.11600 D4 -0.04281 0.00007 -0.00250 0.00742 0.00496 -0.03785 D5 -1.59938 -0.00044 -0.00167 -0.14793 -0.14957 -1.74895 D6 2.58861 -0.00058 -0.00172 -0.14782 -0.14950 2.43911 D7 0.51896 -0.00122 -0.00027 -0.15078 -0.15104 0.36792 D8 1.50856 -0.00026 -0.00364 -0.13508 -0.13874 1.36982 D9 -0.58663 -0.00041 -0.00368 -0.13497 -0.13867 -0.72530 D10 -2.65628 -0.00104 -0.00224 -0.13793 -0.14021 -2.79649 D11 -1.03240 0.00098 0.00086 0.01425 0.01511 -1.01730 D12 1.02655 0.00006 -0.00121 -0.00137 -0.00255 1.02401 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.08263 0.00092 0.00207 0.01562 0.01766 1.10029 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02655 -0.00006 0.00121 0.00137 0.00255 -1.02401 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.08263 -0.00092 -0.00207 -0.01562 -0.01766 -1.10029 D19 1.03240 -0.00098 -0.00086 -0.01425 -0.01511 1.01730 D20 1.59938 0.00044 0.00167 0.14793 0.14957 1.74895 D21 -1.50856 0.00026 0.00364 0.13508 0.13874 -1.36982 D22 -0.51896 0.00122 0.00027 0.15078 0.15104 -0.36792 D23 2.65628 0.00104 0.00224 0.13793 0.14021 2.79649 D24 -2.58861 0.00058 0.00172 0.14782 0.14950 -2.43911 D25 0.58663 0.00041 0.00368 0.13497 0.13867 0.72530 D26 -3.10026 -0.00037 0.00242 -0.01812 -0.01574 -3.11600 D27 0.04281 -0.00007 0.00250 -0.00742 -0.00496 0.03785 D28 0.00696 -0.00026 0.00041 -0.00549 -0.00504 0.00192 D29 -3.13316 0.00003 0.00049 0.00521 0.00575 -3.12741 Item Value Threshold Converged? Maximum Force 0.005104 0.000450 NO RMS Force 0.001802 0.000300 NO Maximum Displacement 0.212757 0.001800 NO RMS Displacement 0.083794 0.001200 NO Predicted change in Energy=-1.396272D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.853516 -0.488524 -0.255334 2 6 0 2.887993 0.195897 0.182585 3 1 0 1.932939 -1.554388 -0.383139 4 1 0 3.821719 -0.276117 0.422417 5 1 0 2.848524 1.262991 0.309897 6 6 0 0.505224 0.115034 -0.578855 7 6 0 -0.505224 -0.115034 0.578855 8 1 0 0.097044 -0.333324 -1.478361 9 1 0 0.607966 1.180163 -0.759574 10 1 0 -0.607966 -1.180163 0.759574 11 1 0 -0.097044 0.333324 1.478361 12 6 0 -1.853516 0.488524 0.255334 13 6 0 -2.887993 -0.195897 -0.182585 14 1 0 -1.932939 1.554388 0.383139 15 1 0 -3.821719 0.276117 -0.422417 16 1 0 -2.848524 -1.262991 -0.309897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315426 0.000000 3 H 1.076433 2.072599 0.000000 4 H 2.092435 1.073387 2.418757 0.000000 5 H 2.092207 1.075386 3.042403 1.824450 0.000000 6 C 1.512230 2.502782 2.205367 3.486356 2.756581 7 C 2.529629 3.430398 2.990286 4.332765 3.635783 8 H 2.145945 3.290625 2.461914 4.182037 3.649210 9 H 2.142468 2.656119 3.061867 3.721029 2.484096 10 H 2.750872 3.801077 2.811056 4.533551 4.256587 11 H 2.736022 3.257049 3.339082 4.104039 3.302418 12 C 3.867492 4.751087 4.349526 5.728951 4.765707 13 C 4.751087 5.800764 5.012694 6.737410 5.939572 14 H 4.349526 5.012694 5.019629 6.038905 4.790894 15 H 5.728951 6.737410 6.038905 7.709788 6.782503 16 H 4.765707 5.939572 4.790894 6.782503 6.262674 6 7 8 9 10 6 C 0.000000 7 C 1.553779 0.000000 8 H 1.084780 2.154649 0.000000 9 H 1.085226 2.169820 1.751668 0.000000 10 H 2.169820 1.085226 2.494500 3.058994 0.000000 11 H 2.154649 1.084780 3.037153 2.494500 1.751668 12 C 2.529629 1.512230 2.736022 2.750872 2.142468 13 C 3.430398 2.502782 3.257049 3.801077 2.656119 14 H 2.990286 2.205367 3.339082 2.811056 3.061867 15 H 4.332765 3.486356 4.104039 4.533551 3.721029 16 H 3.635783 2.756581 3.302418 4.256587 2.484096 11 12 13 14 15 11 H 0.000000 12 C 2.145945 0.000000 13 C 3.290625 1.315426 0.000000 14 H 2.461914 1.076433 2.072599 0.000000 15 H 4.182037 2.092435 1.073387 2.418757 0.000000 16 H 3.649210 2.092207 1.075386 3.042403 1.824450 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.853516 -0.488524 -0.255334 2 6 0 2.887993 0.195897 0.182585 3 1 0 1.932939 -1.554388 -0.383139 4 1 0 3.821719 -0.276117 0.422417 5 1 0 2.848524 1.262991 0.309897 6 6 0 0.505224 0.115034 -0.578855 7 6 0 -0.505224 -0.115034 0.578855 8 1 0 0.097044 -0.333324 -1.478361 9 1 0 0.607966 1.180163 -0.759574 10 1 0 -0.607966 -1.180163 0.759574 11 1 0 -0.097044 0.333324 1.478361 12 6 0 -1.853516 0.488524 0.255334 13 6 0 -2.887993 -0.195897 -0.182585 14 1 0 -1.932939 1.554388 0.383139 15 1 0 -3.821719 0.276117 -0.422417 16 1 0 -2.848524 -1.262991 -0.309897 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4802808 1.4146248 1.3897488 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8222179694 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.70D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\cope rearrangement\c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000189 0.000918 -0.002068 Ang= -0.26 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.691742975 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001724109 0.000062234 -0.001274692 2 6 0.001364172 0.000969651 -0.000559998 3 1 -0.000307650 -0.000178294 0.001098852 4 1 -0.000090141 -0.000120363 0.000158353 5 1 -0.000115483 -0.000358965 0.000177971 6 6 0.000804482 0.000598238 -0.000259111 7 6 -0.000804482 -0.000598238 0.000259111 8 1 0.000616381 0.000251456 -0.000040627 9 1 -0.000112377 -0.000319064 0.000526991 10 1 0.000112377 0.000319064 -0.000526991 11 1 -0.000616381 -0.000251456 0.000040627 12 6 0.001724109 -0.000062234 0.001274692 13 6 -0.001364172 -0.000969651 0.000559998 14 1 0.000307650 0.000178294 -0.001098852 15 1 0.000090141 0.000120363 -0.000158353 16 1 0.000115483 0.000358965 -0.000177971 ------------------------------------------------------------------- Cartesian Forces: Max 0.001724109 RMS 0.000682541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001091758 RMS 0.000381386 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.55D-03 DEPred=-1.40D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.09D-01 DXNew= 8.4853D-01 1.5278D+00 Trust test= 1.11D+00 RLast= 5.09D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00237 0.00237 0.01259 0.01306 Eigenvalues --- 0.02681 0.02682 0.02699 0.02742 0.04087 Eigenvalues --- 0.04106 0.05382 0.05453 0.08923 0.09102 Eigenvalues --- 0.12602 0.12793 0.15609 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16025 0.20606 0.21949 Eigenvalues --- 0.22001 0.22554 0.27235 0.28519 0.28992 Eigenvalues --- 0.37106 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37301 0.37369 Eigenvalues --- 0.53930 0.62014 RFO step: Lambda=-8.48757343D-04 EMin= 1.67936734D-03 Quartic linear search produced a step of 0.61290. Iteration 1 RMS(Cart)= 0.10832650 RMS(Int)= 0.00796054 Iteration 2 RMS(Cart)= 0.00865468 RMS(Int)= 0.00005188 Iteration 3 RMS(Cart)= 0.00005176 RMS(Int)= 0.00003134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003134 ClnCor: largest displacement from symmetrization is 7.64D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48580 0.00109 0.00166 0.00018 0.00184 2.48763 R2 2.03416 0.00002 0.00305 -0.00168 0.00137 2.03553 R3 2.85770 -0.00101 -0.01197 0.00165 -0.01032 2.84738 R4 2.02841 0.00001 0.00063 -0.00024 0.00039 2.02880 R5 2.03218 -0.00033 0.00242 -0.00271 -0.00029 2.03190 R6 2.93622 0.00055 -0.00173 0.00455 0.00282 2.93903 R7 2.04994 -0.00030 0.00240 -0.00219 0.00022 2.05015 R8 2.05078 -0.00041 0.00319 -0.00313 0.00006 2.05084 R9 2.05078 -0.00041 0.00319 -0.00313 0.00006 2.05084 R10 2.04994 -0.00030 0.00240 -0.00219 0.00022 2.05015 R11 2.85770 -0.00101 -0.01197 0.00165 -0.01032 2.84738 R12 2.48580 0.00109 0.00166 0.00018 0.00184 2.48763 R13 2.03416 0.00002 0.00305 -0.00168 0.00137 2.03553 R14 2.02841 0.00001 0.00063 -0.00024 0.00039 2.02880 R15 2.03218 -0.00033 0.00242 -0.00271 -0.00029 2.03190 A1 2.09058 -0.00022 0.00316 -0.00399 -0.00092 2.08967 A2 2.17090 0.00039 0.01200 -0.00395 0.00797 2.17887 A3 2.02148 -0.00017 -0.01500 0.00737 -0.00772 2.01376 A4 2.12902 -0.00010 0.00618 -0.00431 0.00182 2.13084 A5 2.12568 0.00000 0.01003 -0.00605 0.00393 2.12960 A6 2.02843 0.00010 -0.01624 0.01060 -0.00570 2.02273 A7 1.94048 -0.00008 -0.00219 0.00122 -0.00096 1.93952 A8 1.92615 -0.00026 0.00246 -0.00684 -0.00438 1.92177 A9 1.92084 0.00009 0.01161 -0.00578 0.00583 1.92667 A10 1.88803 0.00017 -0.00020 0.00045 0.00024 1.88827 A11 1.90813 0.00005 -0.00579 0.00610 0.00030 1.90844 A12 1.87885 0.00003 -0.00626 0.00518 -0.00112 1.87772 A13 1.90813 0.00005 -0.00579 0.00610 0.00030 1.90844 A14 1.88803 0.00017 -0.00020 0.00045 0.00024 1.88827 A15 1.94048 -0.00008 -0.00219 0.00122 -0.00096 1.93952 A16 1.87885 0.00003 -0.00626 0.00518 -0.00112 1.87772 A17 1.92084 0.00009 0.01161 -0.00578 0.00583 1.92667 A18 1.92615 -0.00026 0.00246 -0.00684 -0.00438 1.92177 A19 2.17090 0.00039 0.01200 -0.00395 0.00797 2.17887 A20 2.02148 -0.00017 -0.01500 0.00737 -0.00772 2.01376 A21 2.09058 -0.00022 0.00316 -0.00399 -0.00092 2.08967 A22 2.12902 -0.00010 0.00618 -0.00431 0.00182 2.13084 A23 2.12568 0.00000 0.01003 -0.00605 0.00393 2.12960 A24 2.02843 0.00010 -0.01624 0.01060 -0.00570 2.02273 D1 -0.00192 -0.00005 0.00309 0.00175 0.00483 0.00291 D2 3.12741 0.00033 -0.00352 0.02655 0.02301 -3.13276 D3 3.11600 -0.00028 0.00965 -0.02860 -0.01894 3.09706 D4 -0.03785 0.00010 0.00304 -0.00380 -0.00075 -0.03861 D5 -1.74895 -0.00041 -0.09167 -0.11171 -0.20338 -1.95232 D6 2.43911 -0.00040 -0.09163 -0.10855 -0.20017 2.23894 D7 0.36792 -0.00033 -0.09257 -0.10711 -0.19968 0.16824 D8 1.36982 -0.00064 -0.08503 -0.14111 -0.22614 1.14368 D9 -0.72530 -0.00062 -0.08499 -0.13795 -0.22294 -0.94824 D10 -2.79649 -0.00056 -0.08593 -0.13650 -0.22245 -3.01894 D11 -1.01730 0.00010 0.00926 -0.00235 0.00689 -1.01040 D12 1.02401 0.00026 -0.00156 0.00741 0.00586 1.02987 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10029 -0.00016 0.01082 -0.00977 0.00104 1.10132 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02401 -0.00026 0.00156 -0.00741 -0.00586 -1.02987 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10029 0.00016 -0.01082 0.00977 -0.00104 -1.10132 D19 1.01730 -0.00010 -0.00926 0.00235 -0.00689 1.01040 D20 1.74895 0.00041 0.09167 0.11171 0.20338 1.95232 D21 -1.36982 0.00064 0.08503 0.14111 0.22614 -1.14368 D22 -0.36792 0.00033 0.09257 0.10711 0.19968 -0.16824 D23 2.79649 0.00056 0.08593 0.13650 0.22245 3.01894 D24 -2.43911 0.00040 0.09163 0.10855 0.20017 -2.23894 D25 0.72530 0.00062 0.08499 0.13795 0.22294 0.94824 D26 -3.11600 0.00028 -0.00965 0.02860 0.01894 -3.09706 D27 0.03785 -0.00010 -0.00304 0.00380 0.00075 0.03861 D28 0.00192 0.00005 -0.00309 -0.00175 -0.00483 -0.00291 D29 -3.12741 -0.00033 0.00352 -0.02655 -0.02301 3.13276 Item Value Threshold Converged? Maximum Force 0.001092 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.307086 0.001800 NO RMS Displacement 0.114124 0.001200 NO Predicted change in Energy=-8.595133D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.861925 -0.458739 -0.206141 2 6 0 2.943027 0.208807 0.138107 3 1 0 1.881066 -1.535628 -0.220636 4 1 0 3.857374 -0.285722 0.406460 5 1 0 2.962628 1.283301 0.172863 6 6 0 0.533178 0.168140 -0.540524 7 6 0 -0.533178 -0.168140 0.540524 8 1 0 0.175773 -0.202291 -1.495531 9 1 0 0.633596 1.245550 -0.623529 10 1 0 -0.633596 -1.245550 0.623529 11 1 0 -0.175773 0.202291 1.495531 12 6 0 -1.861925 0.458739 0.206141 13 6 0 -2.943027 -0.208807 -0.138107 14 1 0 -1.881066 1.535628 0.220636 15 1 0 -3.857374 0.285722 -0.406460 16 1 0 -2.962628 -1.283301 -0.172863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316399 0.000000 3 H 1.077156 2.073526 0.000000 4 H 2.094525 1.073593 2.421014 0.000000 5 H 2.095208 1.075234 3.044828 1.821256 0.000000 6 C 1.506771 2.503910 2.195895 3.486122 2.766718 7 C 2.525564 3.519663 2.877145 4.394172 3.802961 8 H 2.138083 3.239672 2.512204 4.144722 3.571706 9 H 2.141870 2.643558 3.074647 3.714622 2.461718 10 H 2.745004 3.891403 2.668386 4.597521 4.419390 11 H 2.735847 3.401405 3.193145 4.206008 3.573176 12 C 3.857305 4.811929 4.262584 5.771025 4.894621 13 C 4.811929 5.907311 5.003912 6.822604 6.099168 14 H 4.262584 5.003912 4.876574 6.023416 4.850497 15 H 5.771025 6.822604 6.023416 7.778478 6.916878 16 H 4.894621 6.099168 4.850497 6.916878 6.466500 6 7 8 9 10 6 C 0.000000 7 C 1.555270 0.000000 8 H 1.084895 2.156223 0.000000 9 H 1.085258 2.171382 1.751067 0.000000 10 H 2.171382 1.085258 2.496774 3.060475 0.000000 11 H 2.156223 1.084895 3.038704 2.496774 1.751067 12 C 2.525564 1.506771 2.735847 2.745004 2.141870 13 C 3.519663 2.503910 3.401405 3.891403 2.643558 14 H 2.877145 2.195895 3.193145 2.668386 3.074647 15 H 4.394172 3.486122 4.206008 4.597521 3.714622 16 H 3.802961 2.766718 3.573176 4.419390 2.461718 11 12 13 14 15 11 H 0.000000 12 C 2.138083 0.000000 13 C 3.239672 1.316399 0.000000 14 H 2.512204 1.077156 2.073526 0.000000 15 H 4.144722 2.094525 1.073593 2.421014 0.000000 16 H 3.571706 2.095208 1.075234 3.044828 1.821256 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.861925 -0.458739 -0.206141 2 6 0 2.943027 0.208807 0.138107 3 1 0 1.881066 -1.535628 -0.220636 4 1 0 3.857374 -0.285722 0.406460 5 1 0 2.962628 1.283301 0.172863 6 6 0 0.533178 0.168140 -0.540524 7 6 0 -0.533178 -0.168140 0.540524 8 1 0 0.175773 -0.202291 -1.495531 9 1 0 0.633596 1.245550 -0.623529 10 1 0 -0.633596 -1.245550 0.623529 11 1 0 -0.175773 0.202291 1.495531 12 6 0 -1.861925 0.458739 0.206141 13 6 0 -2.943027 -0.208807 -0.138107 14 1 0 -1.881066 1.535628 0.220636 15 1 0 -3.857374 0.285722 -0.406460 16 1 0 -2.962628 -1.283301 -0.172863 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5878151 1.3742052 1.3586209 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3158395964 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.54D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\cope rearrangement\c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001449 -0.000230 -0.002534 Ang= -0.34 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.692433381 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000675083 0.000000083 0.002259537 2 6 0.000538384 0.000546208 0.000373780 3 1 0.000389858 0.000192375 -0.000408127 4 1 -0.000178168 -0.000562553 -0.000818593 5 1 -0.000679771 -0.000326145 -0.000269070 6 6 -0.001556262 0.000475569 -0.000777414 7 6 0.001556262 -0.000475569 0.000777414 8 1 -0.000114440 -0.000158345 -0.000394662 9 1 0.000519695 -0.000422413 0.000389486 10 1 -0.000519695 0.000422413 -0.000389486 11 1 0.000114440 0.000158345 0.000394662 12 6 -0.000675083 -0.000000083 -0.002259537 13 6 -0.000538384 -0.000546208 -0.000373780 14 1 -0.000389858 -0.000192375 0.000408127 15 1 0.000178168 0.000562553 0.000818593 16 1 0.000679771 0.000326145 0.000269070 ------------------------------------------------------------------- Cartesian Forces: Max 0.002259537 RMS 0.000717360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000972179 RMS 0.000424374 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= -6.90D-04 DEPred=-8.60D-04 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 7.39D-01 DXNew= 1.4270D+00 2.2166D+00 Trust test= 8.03D-01 RLast= 7.39D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00179 0.00237 0.00237 0.01265 0.01537 Eigenvalues --- 0.02681 0.02681 0.02693 0.02977 0.04107 Eigenvalues --- 0.04175 0.05384 0.05451 0.08916 0.09077 Eigenvalues --- 0.12599 0.12830 0.15806 0.15990 0.16000 Eigenvalues --- 0.16000 0.16015 0.16034 0.20592 0.21945 Eigenvalues --- 0.22003 0.22571 0.27520 0.28519 0.29020 Eigenvalues --- 0.37093 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37284 0.37394 Eigenvalues --- 0.53930 0.62269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.55328827D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97535 0.02465 Iteration 1 RMS(Cart)= 0.03528913 RMS(Int)= 0.00047685 Iteration 2 RMS(Cart)= 0.00078241 RMS(Int)= 0.00008534 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00008534 ClnCor: largest displacement from symmetrization is 2.56D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48763 -0.00062 -0.00005 -0.00153 -0.00158 2.48605 R2 2.03553 -0.00018 -0.00003 -0.00038 -0.00041 2.03512 R3 2.84738 0.00097 0.00025 0.00197 0.00223 2.84961 R4 2.02880 -0.00010 -0.00001 -0.00018 -0.00019 2.02861 R5 2.03190 -0.00035 0.00001 -0.00109 -0.00108 2.03082 R6 2.93903 -0.00058 -0.00007 -0.00108 -0.00115 2.93789 R7 2.05015 0.00044 -0.00001 0.00122 0.00121 2.05136 R8 2.05084 -0.00040 0.00000 -0.00108 -0.00108 2.04976 R9 2.05084 -0.00040 0.00000 -0.00108 -0.00108 2.04976 R10 2.05015 0.00044 -0.00001 0.00122 0.00121 2.05136 R11 2.84738 0.00097 0.00025 0.00197 0.00223 2.84961 R12 2.48763 -0.00062 -0.00005 -0.00153 -0.00158 2.48605 R13 2.03553 -0.00018 -0.00003 -0.00038 -0.00041 2.03512 R14 2.02880 -0.00010 -0.00001 -0.00018 -0.00019 2.02861 R15 2.03190 -0.00035 0.00001 -0.00109 -0.00108 2.03082 A1 2.08967 -0.00023 0.00002 -0.00120 -0.00146 2.08820 A2 2.17887 -0.00006 -0.00020 0.00125 0.00078 2.17964 A3 2.01376 0.00032 0.00019 0.00166 0.00157 2.01534 A4 2.13084 -0.00046 -0.00004 -0.00266 -0.00276 2.12807 A5 2.12960 -0.00050 -0.00010 -0.00288 -0.00303 2.12657 A6 2.02273 0.00096 0.00014 0.00564 0.00572 2.02845 A7 1.93952 0.00029 0.00002 0.00112 0.00114 1.94065 A8 1.92177 0.00004 0.00011 0.00088 0.00099 1.92276 A9 1.92667 -0.00054 -0.00014 -0.00625 -0.00640 1.92027 A10 1.88827 -0.00007 -0.00001 0.00166 0.00165 1.88992 A11 1.90844 0.00011 -0.00001 0.00046 0.00045 1.90888 A12 1.87772 0.00018 0.00003 0.00233 0.00236 1.88008 A13 1.90844 0.00011 -0.00001 0.00046 0.00045 1.90888 A14 1.88827 -0.00007 -0.00001 0.00166 0.00165 1.88992 A15 1.93952 0.00029 0.00002 0.00112 0.00114 1.94065 A16 1.87772 0.00018 0.00003 0.00233 0.00236 1.88008 A17 1.92667 -0.00054 -0.00014 -0.00625 -0.00640 1.92027 A18 1.92177 0.00004 0.00011 0.00088 0.00099 1.92276 A19 2.17887 -0.00006 -0.00020 0.00125 0.00078 2.17964 A20 2.01376 0.00032 0.00019 0.00166 0.00157 2.01534 A21 2.08967 -0.00023 0.00002 -0.00120 -0.00146 2.08820 A22 2.13084 -0.00046 -0.00004 -0.00266 -0.00276 2.12807 A23 2.12960 -0.00050 -0.00010 -0.00288 -0.00303 2.12657 A24 2.02273 0.00096 0.00014 0.00564 0.00572 2.02845 D1 0.00291 0.00028 -0.00012 -0.00269 -0.00279 0.00012 D2 -3.13276 -0.00038 -0.00057 -0.02277 -0.02331 3.12711 D3 3.09706 0.00096 0.00047 0.04304 0.04349 3.14055 D4 -0.03861 0.00030 0.00002 0.02297 0.02297 -0.01564 D5 -1.95232 -0.00032 0.00501 -0.07836 -0.07336 -2.02568 D6 2.23894 -0.00044 0.00493 -0.08173 -0.07681 2.16213 D7 0.16824 -0.00035 0.00492 -0.08128 -0.07637 0.09187 D8 1.14368 0.00032 0.00557 -0.03447 -0.02888 1.11479 D9 -0.94824 0.00020 0.00550 -0.03784 -0.03233 -0.98057 D10 -3.01894 0.00029 0.00548 -0.03740 -0.03190 -3.05084 D11 -1.01040 -0.00041 -0.00017 -0.00682 -0.00699 -1.01739 D12 1.02987 -0.00018 -0.00014 -0.00285 -0.00300 1.02687 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10132 -0.00023 -0.00003 -0.00396 -0.00399 1.09733 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02987 0.00018 0.00014 0.00285 0.00300 -1.02687 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10132 0.00023 0.00003 0.00396 0.00399 -1.09733 D19 1.01040 0.00041 0.00017 0.00682 0.00699 1.01739 D20 1.95232 0.00032 -0.00501 0.07836 0.07336 2.02568 D21 -1.14368 -0.00032 -0.00557 0.03447 0.02888 -1.11479 D22 -0.16824 0.00035 -0.00492 0.08128 0.07637 -0.09187 D23 3.01894 -0.00029 -0.00548 0.03740 0.03190 3.05084 D24 -2.23894 0.00044 -0.00493 0.08173 0.07681 -2.16213 D25 0.94824 -0.00020 -0.00550 0.03784 0.03233 0.98057 D26 -3.09706 -0.00096 -0.00047 -0.04304 -0.04349 -3.14055 D27 0.03861 -0.00030 -0.00002 -0.02297 -0.02297 0.01564 D28 -0.00291 -0.00028 0.00012 0.00269 0.00279 -0.00012 D29 3.13276 0.00038 0.00057 0.02277 0.02331 -3.12711 Item Value Threshold Converged? Maximum Force 0.000972 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.081556 0.001800 NO RMS Displacement 0.035113 0.001200 NO Predicted change in Energy=-1.380302D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.868282 -0.453321 -0.172101 2 6 0 2.961987 0.211253 0.132624 3 1 0 1.883746 -1.530127 -0.178919 4 1 0 3.880138 -0.288166 0.377496 5 1 0 2.989857 1.285543 0.137519 6 6 0 0.545205 0.178474 -0.524541 7 6 0 -0.545205 -0.178474 0.524541 8 1 0 0.210485 -0.171286 -1.496146 9 1 0 0.651550 1.256491 -0.580371 10 1 0 -0.651550 -1.256491 0.580371 11 1 0 -0.210485 0.171286 1.496146 12 6 0 -1.868282 0.453321 0.172101 13 6 0 -2.961987 -0.211253 -0.132624 14 1 0 -1.883746 1.530127 0.178919 15 1 0 -3.880138 0.288166 -0.377496 16 1 0 -2.989857 -1.285543 -0.137520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315563 0.000000 3 H 1.076939 2.071731 0.000000 4 H 2.092104 1.073492 2.416122 0.000000 5 H 2.092234 1.074662 3.041646 1.823938 0.000000 6 C 1.507948 2.504750 2.197831 3.486144 2.764100 7 C 2.527008 3.550476 2.867338 4.429144 3.845750 8 H 2.140310 3.220246 2.526131 4.121959 3.537813 9 H 2.137890 2.634198 3.073225 3.705031 2.446198 10 H 2.749700 3.925863 2.660663 4.638428 4.462947 11 H 2.737600 3.453313 3.175918 4.265639 3.650976 12 C 3.860360 4.836491 4.258520 5.799683 4.929026 13 C 4.836491 5.944941 5.022220 6.861546 6.143111 14 H 4.258520 5.022220 4.866950 6.047147 4.879912 15 H 5.799683 6.861546 6.047147 7.818188 6.961094 16 H 4.929026 6.143111 4.879912 6.961094 6.514837 6 7 8 9 10 6 C 0.000000 7 C 1.554663 0.000000 8 H 1.085535 2.157382 0.000000 9 H 1.084688 2.170755 1.752635 0.000000 10 H 2.170755 1.084688 2.496538 3.059489 0.000000 11 H 2.157382 1.085535 3.041116 2.496538 1.752635 12 C 2.527008 1.507948 2.737600 2.749700 2.137890 13 C 3.550476 2.504750 3.453313 3.925863 2.634198 14 H 2.867338 2.197831 3.175918 2.660663 3.073225 15 H 4.429144 3.486144 4.265639 4.638428 3.705031 16 H 3.845750 2.764100 3.650976 4.462947 2.446198 11 12 13 14 15 11 H 0.000000 12 C 2.140310 0.000000 13 C 3.220246 1.315563 0.000000 14 H 2.526131 1.076939 2.071731 0.000000 15 H 4.121959 2.092104 1.073492 2.416122 0.000000 16 H 3.537813 2.092234 1.074662 3.041646 1.823938 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.868282 -0.453321 -0.172101 2 6 0 2.961987 0.211253 0.132624 3 1 0 1.883746 -1.530127 -0.178919 4 1 0 3.880138 -0.288166 0.377496 5 1 0 2.989857 1.285543 0.137520 6 6 0 0.545205 0.178474 -0.524541 7 6 0 -0.545205 -0.178474 0.524541 8 1 0 0.210485 -0.171286 -1.496146 9 1 0 0.651550 1.256491 -0.580371 10 1 0 -0.651550 -1.256491 0.580371 11 1 0 -0.210485 0.171286 1.496146 12 6 0 -1.868282 0.453321 0.172101 13 6 0 -2.961987 -0.211253 -0.132624 14 1 0 -1.883746 1.530127 0.178919 15 1 0 -3.880138 0.288166 -0.377496 16 1 0 -2.989857 -1.285543 -0.137520 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0434365 1.3612743 1.3434151 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0734258450 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.46D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\cope rearrangement\c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001569 0.001413 -0.000455 Ang= 0.25 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.692495375 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324910 -0.000668942 -0.001921873 2 6 0.000924790 0.000589581 -0.000315932 3 1 -0.000164742 -0.000044905 0.000571110 4 1 -0.000250464 -0.000107090 0.000367782 5 1 -0.000189673 0.000030551 0.000370378 6 6 -0.000898092 -0.000191488 0.001530445 7 6 0.000898092 0.000191488 -0.001530445 8 1 0.000337705 -0.000223387 -0.000007612 9 1 0.000039945 0.000037119 0.000002400 10 1 -0.000039945 -0.000037119 -0.000002400 11 1 -0.000337705 0.000223387 0.000007612 12 6 -0.000324910 0.000668942 0.001921873 13 6 -0.000924790 -0.000589581 0.000315932 14 1 0.000164742 0.000044905 -0.000571110 15 1 0.000250464 0.000107090 -0.000367782 16 1 0.000189673 -0.000030551 -0.000370378 ------------------------------------------------------------------- Cartesian Forces: Max 0.001921873 RMS 0.000633793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000902975 RMS 0.000318845 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -6.20D-05 DEPred=-1.38D-04 R= 4.49D-01 Trust test= 4.49D-01 RLast= 2.15D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00199 0.00237 0.00237 0.01260 0.01781 Eigenvalues --- 0.02628 0.02681 0.02682 0.03649 0.04107 Eigenvalues --- 0.04374 0.05378 0.05436 0.08929 0.09079 Eigenvalues --- 0.12603 0.12961 0.15097 0.15977 0.16000 Eigenvalues --- 0.16000 0.16000 0.16037 0.20644 0.21952 Eigenvalues --- 0.22000 0.22768 0.27098 0.28519 0.28986 Eigenvalues --- 0.37096 0.37180 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37281 0.37344 Eigenvalues --- 0.53930 0.62823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.99863355D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64484 0.34092 0.01424 Iteration 1 RMS(Cart)= 0.01230778 RMS(Int)= 0.00007581 Iteration 2 RMS(Cart)= 0.00010730 RMS(Int)= 0.00001764 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001764 ClnCor: largest displacement from symmetrization is 9.59D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48605 0.00076 0.00053 0.00077 0.00131 2.48736 R2 2.03512 0.00004 0.00013 -0.00014 -0.00002 2.03510 R3 2.84961 0.00043 -0.00064 0.00258 0.00194 2.85155 R4 2.02861 -0.00008 0.00006 -0.00027 -0.00021 2.02840 R5 2.03082 0.00003 0.00039 -0.00033 0.00006 2.03087 R6 2.93789 -0.00045 0.00037 -0.00212 -0.00176 2.93613 R7 2.05136 -0.00003 -0.00043 0.00040 -0.00003 2.05133 R8 2.04976 0.00004 0.00038 -0.00044 -0.00006 2.04970 R9 2.04976 0.00004 0.00038 -0.00044 -0.00006 2.04970 R10 2.05136 -0.00003 -0.00043 0.00040 -0.00003 2.05133 R11 2.84961 0.00043 -0.00064 0.00258 0.00194 2.85155 R12 2.48605 0.00076 0.00053 0.00077 0.00131 2.48736 R13 2.03512 0.00004 0.00013 -0.00014 -0.00002 2.03510 R14 2.02861 -0.00008 0.00006 -0.00027 -0.00021 2.02840 R15 2.03082 0.00003 0.00039 -0.00033 0.00006 2.03087 A1 2.08820 0.00008 0.00053 -0.00029 0.00030 2.08850 A2 2.17964 -0.00015 -0.00039 -0.00076 -0.00109 2.17855 A3 2.01534 0.00007 -0.00045 0.00105 0.00066 2.01600 A4 2.12807 -0.00016 0.00096 -0.00187 -0.00092 2.12715 A5 2.12657 0.00000 0.00102 -0.00129 -0.00027 2.12630 A6 2.02845 0.00017 -0.00195 0.00323 0.00128 2.02973 A7 1.94065 0.00090 -0.00039 0.00298 0.00259 1.94324 A8 1.92276 -0.00057 -0.00029 -0.00209 -0.00238 1.92038 A9 1.92027 -0.00022 0.00219 -0.00299 -0.00080 1.91947 A10 1.88992 -0.00002 -0.00059 0.00132 0.00073 1.89065 A11 1.90888 -0.00028 -0.00016 -0.00033 -0.00049 1.90839 A12 1.88008 0.00017 -0.00082 0.00113 0.00031 1.88039 A13 1.90888 -0.00028 -0.00016 -0.00033 -0.00049 1.90839 A14 1.88992 -0.00002 -0.00059 0.00132 0.00073 1.89065 A15 1.94065 0.00090 -0.00039 0.00298 0.00259 1.94324 A16 1.88008 0.00017 -0.00082 0.00113 0.00031 1.88039 A17 1.92027 -0.00022 0.00219 -0.00299 -0.00080 1.91947 A18 1.92276 -0.00057 -0.00029 -0.00209 -0.00238 1.92038 A19 2.17964 -0.00015 -0.00039 -0.00076 -0.00109 2.17855 A20 2.01534 0.00007 -0.00045 0.00105 0.00066 2.01600 A21 2.08820 0.00008 0.00053 -0.00029 0.00030 2.08850 A22 2.12807 -0.00016 0.00096 -0.00187 -0.00092 2.12715 A23 2.12657 0.00000 0.00102 -0.00129 -0.00027 2.12630 A24 2.02845 0.00017 -0.00195 0.00323 0.00128 2.02973 D1 0.00012 -0.00012 0.00092 0.00211 0.00302 0.00314 D2 3.12711 0.00059 0.00795 0.00797 0.01591 -3.14016 D3 3.14055 -0.00060 -0.01518 0.00100 -0.01417 3.12638 D4 -0.01564 0.00011 -0.00815 0.00686 -0.00128 -0.01692 D5 -2.02568 0.00029 0.02895 -0.00243 0.02653 -1.99916 D6 2.16213 0.00011 0.03013 -0.00463 0.02551 2.18764 D7 0.09187 0.00039 0.02997 -0.00289 0.02708 0.11895 D8 1.11479 -0.00017 0.01348 -0.00350 0.00998 1.12477 D9 -0.98057 -0.00036 0.01466 -0.00570 0.00895 -0.97162 D10 -3.05084 -0.00007 0.01449 -0.00396 0.01053 -3.04031 D11 -1.01739 0.00013 0.00238 -0.00204 0.00035 -1.01704 D12 1.02687 0.00016 0.00098 -0.00012 0.00086 1.02772 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09733 -0.00004 0.00140 -0.00191 -0.00051 1.09682 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02687 -0.00016 -0.00098 0.00012 -0.00086 -1.02772 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.09733 0.00004 -0.00140 0.00191 0.00051 -1.09682 D19 1.01739 -0.00013 -0.00238 0.00204 -0.00035 1.01704 D20 2.02568 -0.00029 -0.02895 0.00243 -0.02653 1.99916 D21 -1.11479 0.00017 -0.01348 0.00350 -0.00998 -1.12477 D22 -0.09187 -0.00039 -0.02997 0.00289 -0.02708 -0.11895 D23 3.05084 0.00007 -0.01449 0.00396 -0.01053 3.04031 D24 -2.16213 -0.00011 -0.03013 0.00463 -0.02551 -2.18764 D25 0.98057 0.00036 -0.01466 0.00570 -0.00895 0.97162 D26 -3.14055 0.00060 0.01518 -0.00100 0.01417 -3.12638 D27 0.01564 -0.00011 0.00815 -0.00686 0.00128 0.01692 D28 -0.00012 0.00012 -0.00092 -0.00211 -0.00302 -0.00314 D29 -3.12711 -0.00059 -0.00795 -0.00797 -0.01591 3.14016 Item Value Threshold Converged? Maximum Force 0.000903 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.030425 0.001800 NO RMS Displacement 0.012327 0.001200 NO Predicted change in Energy=-3.981321D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.868423 -0.456817 -0.184400 2 6 0 2.957529 0.210730 0.133021 3 1 0 1.886686 -1.533561 -0.192669 4 1 0 3.874654 -0.287251 0.384100 5 1 0 2.978019 1.285030 0.153620 6 6 0 0.541428 0.173262 -0.529490 7 6 0 -0.541428 -0.173262 0.529490 8 1 0 0.200293 -0.184149 -1.496049 9 1 0 0.648517 1.250656 -0.594544 10 1 0 -0.648517 -1.250656 0.594543 11 1 0 -0.200293 0.184149 1.496049 12 6 0 -1.868423 0.456817 0.184399 13 6 0 -2.957529 -0.210730 -0.133021 14 1 0 -1.886686 1.533561 0.192669 15 1 0 -3.874654 0.287251 -0.384101 16 1 0 -2.978019 -1.285030 -0.153620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316255 0.000000 3 H 1.076931 2.072518 0.000000 4 H 2.092106 1.073380 2.416189 0.000000 5 H 2.092724 1.074692 3.042265 1.824594 0.000000 6 C 1.508975 2.505567 2.199185 3.486706 2.763991 7 C 2.529312 3.542221 2.875354 4.419944 3.828107 8 H 2.139493 3.226786 2.522625 4.128743 3.549036 9 H 2.138189 2.634830 3.073505 3.705518 2.446939 10 H 2.751712 3.918191 2.669643 4.629419 4.447009 11 H 2.741228 3.439533 3.187127 4.250157 3.621563 12 C 3.864552 4.832495 4.266689 5.794519 4.916796 13 C 4.832495 5.936018 5.021938 6.852152 6.127821 14 H 4.266689 5.021938 4.877916 6.045250 4.871207 15 H 5.794519 6.852152 6.045250 7.808455 6.945779 16 H 4.916796 6.127821 4.871207 6.945779 6.494151 6 7 8 9 10 6 C 0.000000 7 C 1.553735 0.000000 8 H 1.085519 2.157098 0.000000 9 H 1.084656 2.169554 1.752793 0.000000 10 H 2.169554 1.084656 2.495695 3.058233 0.000000 11 H 2.157098 1.085519 3.041177 2.495695 1.752793 12 C 2.529312 1.508975 2.741228 2.751712 2.138189 13 C 3.542221 2.505567 3.439533 3.918191 2.634830 14 H 2.875354 2.199185 3.187127 2.669643 3.073505 15 H 4.419944 3.486706 4.250157 4.629419 3.705518 16 H 3.828107 2.763991 3.621563 4.447009 2.446939 11 12 13 14 15 11 H 0.000000 12 C 2.139493 0.000000 13 C 3.226786 1.316255 0.000000 14 H 2.522625 1.076931 2.072518 0.000000 15 H 4.128743 2.092106 1.073380 2.416189 0.000000 16 H 3.549036 2.092724 1.074692 3.042265 1.824594 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.868423 -0.456817 -0.184400 2 6 0 2.957529 0.210730 0.133021 3 1 0 1.886686 -1.533561 -0.192669 4 1 0 3.874654 -0.287251 0.384101 5 1 0 2.978019 1.285030 0.153620 6 6 0 0.541428 0.173262 -0.529490 7 6 0 -0.541428 -0.173262 0.529490 8 1 0 0.200293 -0.184149 -1.496049 9 1 0 0.648517 1.250656 -0.594544 10 1 0 -0.648517 -1.250656 0.594544 11 1 0 -0.200293 0.184149 1.496049 12 6 0 -1.868423 0.456817 0.184400 13 6 0 -2.957529 -0.210730 -0.133021 14 1 0 -1.886686 1.533561 0.192669 15 1 0 -3.874654 0.287251 -0.384101 16 1 0 -2.978019 -1.285030 -0.153620 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8889964 1.3636989 1.3465956 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0729197672 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.51D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\cope rearrangement\c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000311 -0.000598 0.000210 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.692534140 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074659 0.000020234 -0.000108755 2 6 -0.000162116 0.000019054 0.000114878 3 1 -0.000007955 -0.000004887 -0.000033278 4 1 -0.000022603 -0.000027772 0.000001609 5 1 0.000007223 -0.000021221 -0.000108756 6 6 -0.000255859 0.000055305 0.000442579 7 6 0.000255859 -0.000055305 -0.000442579 8 1 0.000077376 -0.000023275 0.000002372 9 1 0.000064359 0.000065071 -0.000086578 10 1 -0.000064359 -0.000065071 0.000086578 11 1 -0.000077376 0.000023275 -0.000002372 12 6 -0.000074659 -0.000020234 0.000108755 13 6 0.000162116 -0.000019054 -0.000114878 14 1 0.000007955 0.000004887 0.000033278 15 1 0.000022603 0.000027772 -0.000001609 16 1 -0.000007223 0.000021221 0.000108756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442579 RMS 0.000122350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291071 RMS 0.000065919 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= -3.88D-05 DEPred=-3.98D-05 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 7.58D-02 DXNew= 2.4000D+00 2.2726D-01 Trust test= 9.74D-01 RLast= 7.58D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00237 0.01260 0.01744 Eigenvalues --- 0.02681 0.02681 0.02807 0.03942 0.04093 Eigenvalues --- 0.04279 0.05373 0.05428 0.08590 0.08955 Eigenvalues --- 0.12619 0.13002 0.14825 0.15963 0.15998 Eigenvalues --- 0.16000 0.16000 0.16034 0.20522 0.21956 Eigenvalues --- 0.22000 0.22698 0.27379 0.28519 0.29318 Eigenvalues --- 0.37096 0.37197 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37257 0.37297 0.37349 Eigenvalues --- 0.53930 0.63347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-7.69053342D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89551 0.06141 0.04878 -0.00570 Iteration 1 RMS(Cart)= 0.00122406 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 ClnCor: largest displacement from symmetrization is 2.25D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48736 -0.00016 -0.00006 -0.00009 -0.00015 2.48721 R2 2.03510 0.00001 0.00003 -0.00001 0.00001 2.03512 R3 2.85155 -0.00012 -0.00036 0.00007 -0.00028 2.85126 R4 2.02840 -0.00001 0.00003 -0.00006 -0.00003 2.02837 R5 2.03087 -0.00002 0.00004 -0.00010 -0.00006 2.03081 R6 2.93613 -0.00029 0.00025 -0.00132 -0.00107 2.93506 R7 2.05133 -0.00002 -0.00005 0.00001 -0.00004 2.05129 R8 2.04970 0.00008 0.00005 0.00011 0.00017 2.04987 R9 2.04970 0.00008 0.00005 0.00011 0.00017 2.04987 R10 2.05133 -0.00002 -0.00005 0.00001 -0.00004 2.05129 R11 2.85155 -0.00012 -0.00036 0.00007 -0.00028 2.85126 R12 2.48736 -0.00016 -0.00006 -0.00009 -0.00015 2.48721 R13 2.03510 0.00001 0.00003 -0.00001 0.00001 2.03512 R14 2.02840 -0.00001 0.00003 -0.00006 -0.00003 2.02837 R15 2.03087 -0.00002 0.00004 -0.00010 -0.00006 2.03081 A1 2.08850 0.00005 0.00003 0.00023 0.00026 2.08876 A2 2.17855 -0.00007 0.00013 -0.00048 -0.00035 2.17820 A3 2.01600 0.00002 -0.00018 0.00024 0.00007 2.01607 A4 2.12715 -0.00003 0.00023 -0.00048 -0.00026 2.12690 A5 2.12630 -0.00001 0.00018 -0.00024 -0.00006 2.12624 A6 2.02973 0.00004 -0.00041 0.00072 0.00031 2.03004 A7 1.94324 -0.00002 -0.00032 0.00038 0.00006 1.94330 A8 1.92038 -0.00006 0.00018 -0.00124 -0.00106 1.91932 A9 1.91947 -0.00002 0.00039 -0.00039 0.00001 1.91948 A10 1.89065 0.00003 -0.00015 0.00022 0.00008 1.89073 A11 1.90839 0.00009 0.00003 0.00104 0.00107 1.90946 A12 1.88039 -0.00002 -0.00014 0.00000 -0.00014 1.88025 A13 1.90839 0.00009 0.00003 0.00104 0.00107 1.90946 A14 1.89065 0.00003 -0.00015 0.00022 0.00008 1.89073 A15 1.94324 -0.00002 -0.00032 0.00038 0.00006 1.94330 A16 1.88039 -0.00002 -0.00014 0.00000 -0.00014 1.88025 A17 1.91947 -0.00002 0.00039 -0.00039 0.00001 1.91948 A18 1.92038 -0.00006 0.00018 -0.00124 -0.00106 1.91932 A19 2.17855 -0.00007 0.00013 -0.00048 -0.00035 2.17820 A20 2.01600 0.00002 -0.00018 0.00024 0.00007 2.01607 A21 2.08850 0.00005 0.00003 0.00023 0.00026 2.08876 A22 2.12715 -0.00003 0.00023 -0.00048 -0.00026 2.12690 A23 2.12630 -0.00001 0.00018 -0.00024 -0.00006 2.12624 A24 2.02973 0.00004 -0.00041 0.00072 0.00031 2.03004 D1 0.00314 0.00000 -0.00017 0.00052 0.00036 0.00349 D2 -3.14016 -0.00009 -0.00053 -0.00166 -0.00219 3.14084 D3 3.12638 -0.00001 -0.00050 -0.00019 -0.00069 3.12569 D4 -0.01692 -0.00010 -0.00086 -0.00238 -0.00323 -0.02015 D5 -1.99916 -0.00003 -0.00077 -0.00068 -0.00145 -2.00060 D6 2.18764 -0.00002 -0.00050 -0.00038 -0.00088 2.18676 D7 0.11895 0.00006 -0.00068 0.00062 -0.00005 0.11890 D8 1.12477 -0.00005 -0.00109 -0.00136 -0.00245 1.12232 D9 -0.97162 -0.00003 -0.00081 -0.00107 -0.00188 -0.97350 D10 -3.04031 0.00004 -0.00099 -0.00006 -0.00106 -3.04137 D11 -1.01704 0.00002 0.00030 0.00047 0.00077 -1.01627 D12 1.02772 0.00006 0.00007 0.00116 0.00123 1.02896 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09682 -0.00004 0.00023 -0.00069 -0.00046 1.09636 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02772 -0.00006 -0.00007 -0.00116 -0.00123 -1.02896 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09682 0.00004 -0.00023 0.00069 0.00046 -1.09636 D19 1.01704 -0.00002 -0.00030 -0.00047 -0.00077 1.01627 D20 1.99916 0.00003 0.00077 0.00068 0.00145 2.00060 D21 -1.12477 0.00005 0.00109 0.00136 0.00245 -1.12232 D22 -0.11895 -0.00006 0.00068 -0.00062 0.00005 -0.11890 D23 3.04031 -0.00004 0.00099 0.00006 0.00106 3.04137 D24 -2.18764 0.00002 0.00050 0.00038 0.00088 -2.18676 D25 0.97162 0.00003 0.00081 0.00107 0.00188 0.97350 D26 -3.12638 0.00001 0.00050 0.00019 0.00069 -3.12569 D27 0.01692 0.00010 0.00086 0.00238 0.00323 0.02015 D28 -0.00314 0.00000 0.00017 -0.00052 -0.00036 -0.00349 D29 3.14016 0.00009 0.00053 0.00166 0.00219 -3.14084 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.004532 0.001800 NO RMS Displacement 0.001224 0.001200 NO Predicted change in Energy=-1.332810D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.868196 -0.456551 -0.184190 2 6 0 2.957295 0.210869 0.133195 3 1 0 1.885919 -1.533316 -0.191890 4 1 0 3.874159 -0.287427 0.384538 5 1 0 2.978537 1.285169 0.151222 6 6 0 0.541480 0.174037 -0.528766 7 6 0 -0.541480 -0.174037 0.528766 8 1 0 0.201422 -0.182878 -1.495864 9 1 0 0.648909 1.251510 -0.593404 10 1 0 -0.648909 -1.251510 0.593404 11 1 0 -0.201422 0.182878 1.495864 12 6 0 -1.868196 0.456551 0.184190 13 6 0 -2.957295 -0.210869 -0.133195 14 1 0 -1.885919 1.533316 0.191890 15 1 0 -3.874159 0.287427 -0.384538 16 1 0 -2.978537 -1.285169 -0.151222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316176 0.000000 3 H 1.076939 2.072610 0.000000 4 H 2.091875 1.073365 2.416114 0.000000 5 H 2.092593 1.074661 3.042269 1.824729 0.000000 6 C 1.508824 2.505137 2.199103 3.486233 2.763375 7 C 2.528766 3.542041 2.873890 4.419448 3.829143 8 H 2.138580 3.225478 2.522214 4.127450 3.546889 9 H 2.138128 2.634298 3.073543 3.704988 2.445969 10 H 2.751806 3.918553 2.668605 4.629387 4.448441 11 H 2.741308 3.440224 3.186036 4.250481 3.624258 12 C 3.863947 4.832011 4.265488 5.793814 4.917165 13 C 4.832011 5.935588 5.020859 6.851472 6.128060 14 H 4.265488 5.020859 4.876297 6.044064 4.870950 15 H 5.793814 6.851472 6.044064 7.807583 6.945643 16 H 4.917165 6.128060 4.870950 6.945643 6.494985 6 7 8 9 10 6 C 0.000000 7 C 1.553167 0.000000 8 H 1.085498 2.156642 0.000000 9 H 1.084743 2.169902 1.752754 0.000000 10 H 2.169902 1.084743 2.496013 3.059078 0.000000 11 H 2.156642 1.085498 3.040805 2.496013 1.752754 12 C 2.528766 1.508824 2.741308 2.751806 2.138128 13 C 3.542041 2.505137 3.440224 3.918553 2.634298 14 H 2.873890 2.199103 3.186036 2.668605 3.073543 15 H 4.419448 3.486233 4.250481 4.629387 3.704988 16 H 3.829143 2.763375 3.624258 4.448441 2.445969 11 12 13 14 15 11 H 0.000000 12 C 2.138580 0.000000 13 C 3.225478 1.316176 0.000000 14 H 2.522214 1.076939 2.072610 0.000000 15 H 4.127450 2.091875 1.073365 2.416114 0.000000 16 H 3.546889 2.092593 1.074661 3.042269 1.824729 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.868196 -0.456551 -0.184190 2 6 0 2.957295 0.210869 0.133195 3 1 0 1.885919 -1.533316 -0.191890 4 1 0 3.874159 -0.287427 0.384538 5 1 0 2.978537 1.285169 0.151222 6 6 0 0.541480 0.174037 -0.528766 7 6 0 -0.541480 -0.174037 0.528766 8 1 0 0.201422 -0.182878 -1.495864 9 1 0 0.648909 1.251510 -0.593404 10 1 0 -0.648909 -1.251510 0.593404 11 1 0 -0.201422 0.182878 1.495864 12 6 0 -1.868196 0.456551 0.184190 13 6 0 -2.957295 -0.210869 -0.133195 14 1 0 -1.885919 1.533316 0.191890 15 1 0 -3.874159 0.287427 -0.384538 16 1 0 -2.978537 -1.285169 -0.151222 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8983014 1.3639931 1.3467955 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0951836556 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\cope rearrangement\c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000104 0.000031 -0.000028 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.692535162 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038222 0.000045829 0.000091581 2 6 0.000001338 -0.000031343 -0.000086103 3 1 -0.000006032 0.000006484 -0.000004007 4 1 0.000011503 0.000005560 0.000011813 5 1 -0.000009889 -0.000008349 0.000036816 6 6 -0.000094841 -0.000083699 0.000058945 7 6 0.000094841 0.000083699 -0.000058945 8 1 -0.000023012 0.000020696 -0.000043601 9 1 -0.000002652 -0.000000345 -0.000006250 10 1 0.000002652 0.000000345 0.000006250 11 1 0.000023012 -0.000020696 0.000043601 12 6 -0.000038222 -0.000045829 -0.000091581 13 6 -0.000001338 0.000031343 0.000086103 14 1 0.000006032 -0.000006484 0.000004007 15 1 -0.000011503 -0.000005560 -0.000011813 16 1 0.000009889 0.000008349 -0.000036816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094841 RMS 0.000043131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109939 RMS 0.000021751 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= -1.02D-06 DEPred=-1.33D-06 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 8.38D-03 DXNew= 2.4000D+00 2.5134D-02 Trust test= 7.67D-01 RLast= 8.38D-03 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00199 0.00237 0.00237 0.01260 0.01872 Eigenvalues --- 0.02681 0.02681 0.02971 0.04091 0.04135 Eigenvalues --- 0.04669 0.05371 0.05529 0.08344 0.08959 Eigenvalues --- 0.12620 0.12990 0.14811 0.15921 0.15998 Eigenvalues --- 0.16000 0.16000 0.16074 0.20746 0.21956 Eigenvalues --- 0.22000 0.22564 0.26863 0.28513 0.28519 Eigenvalues --- 0.37027 0.37195 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37301 0.37695 Eigenvalues --- 0.53930 0.62917 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.99965344D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85042 0.16600 -0.00620 -0.00863 -0.00159 Iteration 1 RMS(Cart)= 0.00023454 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000037 ClnCor: largest displacement from symmetrization is 1.45D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48721 -0.00002 0.00003 -0.00010 -0.00007 2.48714 R2 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 R3 2.85126 0.00003 0.00008 -0.00002 0.00006 2.85132 R4 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 R5 2.03081 -0.00001 0.00000 -0.00002 -0.00003 2.03079 R6 2.93506 -0.00011 0.00012 -0.00055 -0.00043 2.93464 R7 2.05129 0.00004 0.00002 0.00007 0.00009 2.05139 R8 2.04987 0.00000 -0.00004 0.00006 0.00002 2.04989 R9 2.04987 0.00000 -0.00004 0.00006 0.00002 2.04989 R10 2.05129 0.00004 0.00002 0.00007 0.00009 2.05139 R11 2.85126 0.00003 0.00008 -0.00002 0.00006 2.85132 R12 2.48721 -0.00002 0.00003 -0.00010 -0.00007 2.48714 R13 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 R14 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 R15 2.03081 -0.00001 0.00000 -0.00002 -0.00003 2.03079 A1 2.08876 -0.00001 -0.00005 0.00005 0.00000 2.08876 A2 2.17820 0.00003 0.00005 0.00007 0.00012 2.17832 A3 2.01607 -0.00002 0.00000 -0.00011 -0.00010 2.01596 A4 2.12690 0.00002 0.00000 0.00006 0.00006 2.12695 A5 2.12624 -0.00001 -0.00002 -0.00002 -0.00004 2.12620 A6 2.03004 -0.00001 0.00002 -0.00004 -0.00001 2.03003 A7 1.94330 -0.00001 0.00004 -0.00003 0.00001 1.94331 A8 1.91932 0.00002 0.00012 0.00001 0.00014 1.91946 A9 1.91948 0.00000 -0.00007 -0.00004 -0.00011 1.91937 A10 1.89073 0.00001 0.00002 0.00011 0.00013 1.89086 A11 1.90946 0.00000 -0.00016 0.00017 0.00001 1.90948 A12 1.88025 -0.00001 0.00005 -0.00024 -0.00019 1.88006 A13 1.90946 0.00000 -0.00016 0.00017 0.00001 1.90948 A14 1.89073 0.00001 0.00002 0.00011 0.00013 1.89086 A15 1.94330 -0.00001 0.00004 -0.00003 0.00001 1.94331 A16 1.88025 -0.00001 0.00005 -0.00024 -0.00019 1.88006 A17 1.91948 0.00000 -0.00007 -0.00004 -0.00011 1.91937 A18 1.91932 0.00002 0.00012 0.00001 0.00014 1.91946 A19 2.17820 0.00003 0.00005 0.00007 0.00012 2.17832 A20 2.01607 -0.00002 0.00000 -0.00011 -0.00010 2.01596 A21 2.08876 -0.00001 -0.00005 0.00005 0.00000 2.08876 A22 2.12690 0.00002 0.00000 0.00006 0.00006 2.12695 A23 2.12624 -0.00001 -0.00002 -0.00002 -0.00004 2.12620 A24 2.03004 -0.00001 0.00002 -0.00004 -0.00001 2.03003 D1 0.00349 -0.00001 -0.00002 -0.00057 -0.00059 0.00290 D2 3.14084 0.00003 0.00039 0.00012 0.00051 3.14135 D3 3.12569 0.00000 0.00028 -0.00026 0.00003 3.12572 D4 -0.02015 0.00004 0.00070 0.00043 0.00113 -0.01902 D5 -2.00060 0.00000 -0.00042 -0.00025 -0.00067 -2.00127 D6 2.18676 -0.00001 -0.00055 -0.00038 -0.00093 2.18583 D7 0.11890 -0.00001 -0.00065 -0.00008 -0.00072 0.11817 D8 1.12232 0.00001 -0.00012 0.00005 -0.00007 1.12225 D9 -0.97350 0.00000 -0.00026 -0.00008 -0.00033 -0.97384 D10 -3.04137 0.00000 -0.00035 0.00023 -0.00012 -3.04149 D11 -1.01627 -0.00001 -0.00017 0.00005 -0.00012 -1.01639 D12 1.02896 -0.00002 -0.00019 -0.00007 -0.00026 1.02869 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09636 0.00001 0.00002 0.00012 0.00014 1.09651 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02896 0.00002 0.00019 0.00007 0.00026 -1.02869 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09636 -0.00001 -0.00002 -0.00012 -0.00014 -1.09651 D19 1.01627 0.00001 0.00017 -0.00005 0.00012 1.01639 D20 2.00060 0.00000 0.00042 0.00025 0.00067 2.00127 D21 -1.12232 -0.00001 0.00012 -0.00005 0.00007 -1.12225 D22 -0.11890 0.00001 0.00065 0.00008 0.00072 -0.11817 D23 3.04137 0.00000 0.00035 -0.00023 0.00012 3.04149 D24 -2.18676 0.00001 0.00055 0.00038 0.00093 -2.18583 D25 0.97350 0.00000 0.00026 0.00008 0.00033 0.97384 D26 -3.12569 0.00000 -0.00028 0.00026 -0.00003 -3.12572 D27 0.02015 -0.00004 -0.00070 -0.00043 -0.00113 0.01902 D28 -0.00349 0.00001 0.00002 0.00057 0.00059 -0.00290 D29 -3.14084 -0.00003 -0.00039 -0.00012 -0.00051 -3.14135 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000678 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-1.326964D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3162 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0769 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5088 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0734 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0747 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5532 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.0855 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0847 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0847 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0855 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5088 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3162 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6774 -DE/DX = 0.0 ! ! A2 A(2,1,6) 124.8019 -DE/DX = 0.0 ! ! A3 A(3,1,6) 115.5122 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.8623 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.8246 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.3127 -DE/DX = 0.0 ! ! A7 A(1,6,7) 111.3427 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.9689 -DE/DX = 0.0 ! ! A9 A(1,6,9) 109.9779 -DE/DX = 0.0 ! ! A10 A(7,6,8) 108.3307 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4043 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.7302 -DE/DX = 0.0 ! ! A13 A(6,7,10) 109.4043 -DE/DX = 0.0 ! ! A14 A(6,7,11) 108.3307 -DE/DX = 0.0 ! ! A15 A(6,7,12) 111.3427 -DE/DX = 0.0 ! ! A16 A(10,7,11) 107.7302 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.9779 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.9689 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.8019 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.5122 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6774 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8623 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8246 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3127 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.2001 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 179.9568 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 179.0888 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) -1.1545 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -114.6261 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 125.2923 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) 6.8122 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 64.3041 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -55.7775 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) -174.2576 -DE/DX = 0.0 ! ! D11 D(1,6,7,10) -58.2281 -DE/DX = 0.0 ! ! D12 D(1,6,7,11) 58.955 -DE/DX = 0.0 ! ! D13 D(1,6,7,12) 180.0 -DE/DX = 0.0 ! ! D14 D(8,6,7,10) 62.8169 -DE/DX = 0.0 ! ! D15 D(8,6,7,11) 180.0 -DE/DX = 0.0 ! ! D16 D(8,6,7,12) -58.955 -DE/DX = 0.0 ! ! D17 D(9,6,7,10) 180.0 -DE/DX = 0.0 ! ! D18 D(9,6,7,11) -62.8169 -DE/DX = 0.0 ! ! D19 D(9,6,7,12) 58.2281 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) 114.6261 -DE/DX = 0.0 ! ! D21 D(6,7,12,14) -64.3041 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) -6.8122 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) 174.2576 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) -125.2923 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) 55.7775 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) -179.0888 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) 1.1545 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.2001 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9568 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.868196 -0.456551 -0.184190 2 6 0 2.957295 0.210869 0.133195 3 1 0 1.885919 -1.533316 -0.191890 4 1 0 3.874159 -0.287427 0.384538 5 1 0 2.978537 1.285169 0.151222 6 6 0 0.541480 0.174037 -0.528766 7 6 0 -0.541480 -0.174037 0.528766 8 1 0 0.201422 -0.182878 -1.495864 9 1 0 0.648909 1.251510 -0.593404 10 1 0 -0.648909 -1.251510 0.593404 11 1 0 -0.201422 0.182878 1.495864 12 6 0 -1.868196 0.456551 0.184190 13 6 0 -2.957295 -0.210869 -0.133195 14 1 0 -1.885919 1.533316 0.191890 15 1 0 -3.874159 0.287427 -0.384538 16 1 0 -2.978537 -1.285169 -0.151222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316176 0.000000 3 H 1.076939 2.072610 0.000000 4 H 2.091875 1.073365 2.416114 0.000000 5 H 2.092593 1.074661 3.042269 1.824729 0.000000 6 C 1.508824 2.505137 2.199103 3.486233 2.763375 7 C 2.528766 3.542041 2.873890 4.419448 3.829143 8 H 2.138580 3.225478 2.522214 4.127450 3.546889 9 H 2.138128 2.634298 3.073543 3.704988 2.445969 10 H 2.751806 3.918553 2.668605 4.629387 4.448441 11 H 2.741308 3.440224 3.186036 4.250481 3.624258 12 C 3.863947 4.832011 4.265488 5.793814 4.917165 13 C 4.832011 5.935588 5.020859 6.851472 6.128060 14 H 4.265488 5.020859 4.876297 6.044064 4.870950 15 H 5.793814 6.851472 6.044064 7.807583 6.945643 16 H 4.917165 6.128060 4.870950 6.945643 6.494985 6 7 8 9 10 6 C 0.000000 7 C 1.553167 0.000000 8 H 1.085498 2.156642 0.000000 9 H 1.084743 2.169902 1.752754 0.000000 10 H 2.169902 1.084743 2.496013 3.059078 0.000000 11 H 2.156642 1.085498 3.040805 2.496013 1.752754 12 C 2.528766 1.508824 2.741308 2.751806 2.138128 13 C 3.542041 2.505137 3.440224 3.918553 2.634298 14 H 2.873890 2.199103 3.186036 2.668605 3.073543 15 H 4.419448 3.486233 4.250481 4.629387 3.704988 16 H 3.829143 2.763375 3.624258 4.448441 2.445969 11 12 13 14 15 11 H 0.000000 12 C 2.138580 0.000000 13 C 3.225478 1.316176 0.000000 14 H 2.522214 1.076939 2.072610 0.000000 15 H 4.127450 2.091875 1.073365 2.416114 0.000000 16 H 3.546889 2.092593 1.074661 3.042269 1.824729 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.868196 -0.456551 -0.184190 2 6 0 2.957295 0.210869 0.133195 3 1 0 1.885919 -1.533316 -0.191890 4 1 0 3.874159 -0.287427 0.384538 5 1 0 2.978537 1.285169 0.151222 6 6 0 0.541480 0.174037 -0.528766 7 6 0 -0.541480 -0.174037 0.528766 8 1 0 0.201422 -0.182878 -1.495864 9 1 0 0.648909 1.251510 -0.593404 10 1 0 -0.648909 -1.251510 0.593404 11 1 0 -0.201422 0.182878 1.495864 12 6 0 -1.868196 0.456551 0.184190 13 6 0 -2.957295 -0.210869 -0.133195 14 1 0 -1.885919 1.533316 0.191890 15 1 0 -3.874159 0.287427 -0.384538 16 1 0 -2.978537 -1.285169 -0.151222 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8983014 1.3639931 1.3467955 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16818 -11.16798 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09908 -1.05402 -0.97639 -0.86633 Alpha occ. eigenvalues -- -0.76231 -0.75261 -0.65916 -0.63805 -0.61327 Alpha occ. eigenvalues -- -0.56626 -0.56533 -0.52791 -0.49671 -0.48261 Alpha occ. eigenvalues -- -0.46369 -0.37255 -0.35293 Alpha virt. eigenvalues -- 0.18366 0.19664 0.28202 0.28623 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33425 0.34217 0.37390 0.37415 Alpha virt. eigenvalues -- 0.37828 0.39229 0.43776 0.51320 0.53019 Alpha virt. eigenvalues -- 0.60379 0.60431 0.85535 0.90365 0.92869 Alpha virt. eigenvalues -- 0.94058 0.98696 0.99993 1.01556 1.01849 Alpha virt. eigenvalues -- 1.09462 1.10502 1.11891 1.12369 1.12447 Alpha virt. eigenvalues -- 1.19319 1.21508 1.27305 1.30313 1.33137 Alpha virt. eigenvalues -- 1.36149 1.36852 1.39495 1.39599 1.42236 Alpha virt. eigenvalues -- 1.43024 1.46181 1.62118 1.66281 1.72141 Alpha virt. eigenvalues -- 1.76263 1.81110 1.98568 2.16370 2.22782 Alpha virt. eigenvalues -- 2.52939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268918 0.544539 0.398249 -0.051146 -0.054800 0.273799 2 C 0.544539 5.195600 -0.040978 0.396011 0.399803 -0.080130 3 H 0.398249 -0.040978 0.459279 -0.002115 0.002309 -0.040138 4 H -0.051146 0.396011 -0.002115 0.466157 -0.021665 0.002628 5 H -0.054800 0.399803 0.002309 -0.021665 0.469523 -0.001949 6 C 0.273799 -0.080130 -0.040138 0.002628 -0.001949 5.462846 7 C -0.082152 0.000756 -0.000138 -0.000070 0.000056 0.234723 8 H -0.045537 0.000956 -0.000554 -0.000059 0.000058 0.382627 9 H -0.049618 0.001782 0.002210 0.000055 0.002262 0.391660 10 H -0.000101 0.000182 0.001402 0.000000 0.000003 -0.043475 11 H 0.000962 0.000921 0.000209 -0.000010 0.000062 -0.049128 12 C 0.004458 -0.000055 -0.000032 0.000001 -0.000001 -0.082152 13 C -0.000055 0.000000 0.000002 0.000000 0.000000 0.000756 14 H -0.000032 0.000002 0.000000 0.000000 0.000000 -0.000138 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000070 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000056 7 8 9 10 11 12 1 C -0.082152 -0.045537 -0.049618 -0.000101 0.000962 0.004458 2 C 0.000756 0.000956 0.001782 0.000182 0.000921 -0.000055 3 H -0.000138 -0.000554 0.002210 0.001402 0.000209 -0.000032 4 H -0.000070 -0.000059 0.000055 0.000000 -0.000010 0.000001 5 H 0.000056 0.000058 0.002262 0.000003 0.000062 -0.000001 6 C 0.234723 0.382627 0.391660 -0.043475 -0.049128 -0.082152 7 C 5.462846 -0.049128 -0.043475 0.391660 0.382627 0.273799 8 H -0.049128 0.501005 -0.022558 -0.001042 0.003368 0.000962 9 H -0.043475 -0.022558 0.499209 0.002810 -0.001042 -0.000101 10 H 0.391660 -0.001042 0.002810 0.499209 -0.022558 -0.049618 11 H 0.382627 0.003368 -0.001042 -0.022558 0.501005 -0.045537 12 C 0.273799 0.000962 -0.000101 -0.049618 -0.045537 5.268918 13 C -0.080130 0.000921 0.000182 0.001782 0.000956 0.544539 14 H -0.040138 0.000209 0.001402 0.002210 -0.000554 0.398249 15 H 0.002628 -0.000010 0.000000 0.000055 -0.000059 -0.051146 16 H -0.001949 0.000062 0.000003 0.002262 0.000058 -0.054800 13 14 15 16 1 C -0.000055 -0.000032 0.000001 -0.000001 2 C 0.000000 0.000002 0.000000 0.000000 3 H 0.000002 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000756 -0.000138 -0.000070 0.000056 7 C -0.080130 -0.040138 0.002628 -0.001949 8 H 0.000921 0.000209 -0.000010 0.000062 9 H 0.000182 0.001402 0.000000 0.000003 10 H 0.001782 0.002210 0.000055 0.002262 11 H 0.000956 -0.000554 -0.000059 0.000058 12 C 0.544539 0.398249 -0.051146 -0.054800 13 C 5.195600 -0.040978 0.396011 0.399803 14 H -0.040978 0.459279 -0.002115 0.002309 15 H 0.396011 -0.002115 0.466157 -0.021665 16 H 0.399803 0.002309 -0.021665 0.469523 Mulliken charges: 1 1 C -0.207483 2 C -0.419389 3 H 0.220296 4 H 0.210213 5 H 0.204340 6 C -0.451916 7 C -0.451916 8 H 0.228722 9 H 0.215218 10 H 0.215218 11 H 0.228722 12 C -0.207483 13 C -0.419389 14 H 0.220296 15 H 0.210213 16 H 0.204340 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012812 2 C -0.004837 6 C -0.007976 7 C -0.007976 12 C 0.012812 13 C -0.004837 Electronic spatial extent (au): = 910.1983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8833 YY= -36.1986 ZZ= -42.1051 XY= 0.0281 XZ= 1.6101 YZ= 0.2959 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1790 YY= 2.8637 ZZ= -3.0428 XY= 0.0281 XZ= 1.6101 YZ= 0.2959 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1017.2976 YYYY= -93.2533 ZZZZ= -87.8636 XXXY= -3.2497 XXXZ= 38.1271 YYYX= 2.7083 YYYZ= 0.1708 ZZZX= 4.0714 ZZZY= 1.1797 XXYY= -183.1175 XXZZ= -218.2608 YYZZ= -33.4484 XXYZ= -0.9377 YYXZ= 1.4340 ZZXY= 0.6305 N-N= 2.130951836556D+02 E-N=-9.643653158540D+02 KE= 2.312827044018D+02 Symmetry AG KE= 1.171594909444D+02 Symmetry AU KE= 1.141232134574D+02 1|1| IMPERIAL COLLEGE-CHWS-129|FOpt|RHF|3-21G|C6H10|KK2311|25-Nov-2013 |0||# opt hf/3-21g geom=connectivity||cope_KK_opt_3-21G_E||0,1|C,1.868 1963645,-0.4565508781,-0.1841900497|C,2.9572950183,0.2108693637,0.1331 951012|H,1.8859186297,-1.533316025,-0.1918897849|H,3.8741587974,-0.287 4270287,0.3845378724|H,2.9785366137,1.2851691148,0.1512215778|C,0.5414 796956,0.1740370406,-0.5287657378|C,-0.5414796635,-0.1740370136,0.5287 656418|H,0.2014216889,-0.1828775228,-1.4958642224|H,0.6489092003,1.251 5102476,-0.5934044218|H,-0.6489091682,-1.2515102206,0.5934043257|H,-0. 2014216567,0.1828775497,1.4958641263|C,-1.8681963323,0.4565509051,0.18 41899536|C,-2.9572949861,-0.2108693367,-0.1331951973|H,-1.8859185975,1 .5333160519,0.1918896888|H,-3.8741587652,0.2874270556,-0.3845379685|H, -2.9785365816,-1.2851690879,-0.1512216739||Version=EM64W-G09RevD.01|St ate=1-AG|HF=-231.6925352|RMSD=6.099e-009|RMSF=4.313e-005|Dipole=0.,0., 0.|Quadrupole=0.1331149,2.1291082,-2.2622231,0.02088,1.1970355,0.22001 22|PG=CI [X(C6H10)]||@ "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 25 12:59:14 2013.