Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1148. 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\ams111\Year 3\PC\CopeRearrangement\ams_antiopp_hf321g.chk 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; -------------------------------- Gaucheopp Hexadiene Optimisation -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.66947 0.57865 0.41019 C 0.4572 -0.46547 0.30046 H -1.23394 0.4019 1.30183 H -1.31308 0.49965 -0.44094 H 1.02168 -0.28873 -0.59118 H 1.10081 -0.38648 1.15159 C -0.15489 -1.87767 0.24904 C -0.37105 -2.5647 1.39701 H -0.4095 -2.31643 -0.69306 H -0.79633 -3.5459 1.36129 H -0.11644 -2.12594 2.33912 C -0.05738 1.99085 0.4616 C 0.15878 2.67787 -0.68637 H 0.19723 2.42961 1.40371 H 0.58406 3.65908 -0.65064 H -0.09583 2.23911 -1.62847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,12) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 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) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,2,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.4712 estimate D2E/DX2 ! ! A13 A(2,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(2,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(1,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(1,12,14) 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(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -60.0 estimate D2E/DX2 ! ! D3 D(3,1,2,7) 60.0 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 60.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D6 D(4,1,2,7) -60.0 estimate D2E/DX2 ! ! D7 D(12,1,2,5) -60.0 estimate D2E/DX2 ! ! D8 D(12,1,2,6) 60.0 estimate D2E/DX2 ! ! D9 D(12,1,2,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 90.0 estimate D2E/DX2 ! ! D11 D(2,1,12,14) -90.0 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -150.0 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 30.0 estimate D2E/DX2 ! ! D14 D(4,1,12,13) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,12,14) 150.0 estimate D2E/DX2 ! ! D16 D(1,2,7,8) -90.0 estimate D2E/DX2 ! ! D17 D(1,2,7,9) 90.0 estimate D2E/DX2 ! ! D18 D(5,2,7,8) 150.0 estimate D2E/DX2 ! ! D19 D(5,2,7,9) -30.0 estimate D2E/DX2 ! ! D20 D(6,2,7,8) 30.0 estimate D2E/DX2 ! ! D21 D(6,2,7,9) -150.0 estimate D2E/DX2 ! ! D22 D(2,7,8,10) -180.0 estimate D2E/DX2 ! ! D23 D(2,7,8,11) 0.0 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.0 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -180.0 estimate D2E/DX2 ! ! D26 D(1,12,13,15) -180.0 estimate D2E/DX2 ! ! D27 D(1,12,13,16) 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 -0.669465 0.578646 0.410186 2 6 0 0.457199 -0.465475 0.300459 3 1 0 -1.233942 0.401898 1.301828 4 1 0 -1.313080 0.499651 -0.440943 5 1 0 1.021677 -0.288726 -0.591183 6 1 0 1.100814 -0.386480 1.151588 7 6 0 -0.154887 -1.877674 0.249043 8 6 0 -0.371049 -2.564701 1.397012 9 1 0 -0.409496 -2.316434 -0.693063 10 1 0 -0.796329 -3.545905 1.361288 11 1 0 -0.116440 -2.125941 2.339118 12 6 0 -0.057379 1.990846 0.461603 13 6 0 0.158783 2.677873 -0.686367 14 1 0 0.197230 2.429606 1.403709 15 1 0 0.584064 3.659076 -0.650642 16 1 0 -0.095827 2.239113 -1.628473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.148263 0.000000 4 H 1.070000 2.148263 1.747303 0.000000 5 H 2.148263 1.070000 3.024610 2.468846 0.000000 6 H 2.148263 1.070000 2.468846 3.024610 1.747303 7 C 2.514809 1.540000 2.732978 2.732978 2.148263 8 C 3.308098 2.509019 3.091012 3.695370 3.327561 9 H 3.109057 2.272510 3.471114 2.968226 2.483995 10 H 4.234691 3.490808 3.972429 4.458878 4.210284 11 H 3.367701 2.691159 2.952076 4.006797 3.641061 12 C 1.540000 2.514809 2.148263 2.148263 2.732978 13 C 2.509019 3.308098 3.327561 2.640315 3.091012 14 H 2.272510 3.109057 2.483995 3.067328 3.471114 15 H 3.490808 4.234691 4.210284 3.691218 3.972428 16 H 2.691159 3.367701 3.641061 2.432624 2.952077 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 C 2.640315 1.355200 0.000000 9 H 3.067328 1.070000 2.105120 0.000000 10 H 3.691218 2.105120 1.070000 2.425200 0.000000 11 H 2.432624 2.105120 1.070000 3.052261 1.853294 12 C 2.732978 3.875582 4.661157 4.473243 5.657834 13 C 3.695370 4.661157 5.666196 5.026538 6.621219 14 H 2.968226 4.473243 5.026538 5.223932 6.057697 15 H 4.458877 5.657834 6.621218 6.057696 7.606911 16 H 4.006797 4.525095 5.683831 4.661157 6.549488 11 12 13 14 15 11 H 0.000000 12 C 4.525095 0.000000 13 C 5.683831 1.355200 0.000000 14 H 4.661157 1.070000 2.105120 0.000000 15 H 6.549488 2.105120 1.070000 2.425200 0.000000 16 H 5.898805 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 -0.563332 0.522060 0.054863 2 6 0 0.563332 -0.522060 -0.054863 3 1 0 -1.127809 0.345312 0.946505 4 1 0 -1.206947 0.443065 -0.796265 5 1 0 1.127809 -0.345312 -0.946505 6 1 0 1.206947 -0.443065 0.796265 7 6 0 -0.048754 -1.934260 -0.106280 8 6 0 -0.264916 -2.621287 1.041690 9 1 0 -0.303363 -2.373020 -1.048386 10 1 0 -0.690196 -3.602491 1.005965 11 1 0 -0.010307 -2.182526 1.983796 12 6 0 0.048754 1.934260 0.106280 13 6 0 0.264916 2.621287 -1.041690 14 1 0 0.303363 2.373020 1.048386 15 1 0 0.690196 3.602491 -1.005965 16 1 0 0.010307 2.182526 -1.983796 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9781215 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 213.8816345027 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) = -231.682792769 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 5.464798 0.228475 0.385362 0.393246 -0.045927 -0.045782 2 C 0.228475 5.464798 -0.045927 -0.045782 0.385362 0.393246 3 H 0.385362 -0.045927 0.490856 -0.021018 0.003177 -0.000956 4 H 0.393246 -0.045782 -0.021018 0.484753 -0.000956 0.002953 5 H -0.045927 0.385362 0.003177 -0.000956 0.490856 -0.021018 6 H -0.045782 0.393246 -0.000956 0.002953 -0.021018 0.484753 7 C -0.089980 0.272702 -0.000584 0.000097 -0.041896 -0.044343 8 C 0.000046 -0.089784 0.002371 0.000362 0.002573 -0.000156 9 H 0.001006 -0.030732 0.000094 0.000419 -0.001198 0.001585 10 H -0.000052 0.002482 -0.000016 -0.000002 -0.000052 0.000046 11 H 0.000287 -0.001955 0.000379 0.000008 0.000056 0.001547 12 C 0.272702 -0.089980 -0.041896 -0.044343 -0.000584 0.000097 13 C -0.089784 0.000046 0.002573 -0.000156 0.002371 0.000362 14 H -0.030732 0.001006 -0.001198 0.001585 0.000094 0.000419 15 H 0.002482 -0.000052 -0.000052 0.000046 -0.000016 -0.000002 16 H -0.001955 0.000287 0.000056 0.001547 0.000379 0.000008 7 8 9 10 11 12 1 C -0.089980 0.000046 0.001006 -0.000052 0.000287 0.272702 2 C 0.272702 -0.089784 -0.030732 0.002482 -0.001955 -0.089980 3 H -0.000584 0.002371 0.000094 -0.000016 0.000379 -0.041896 4 H 0.000097 0.000362 0.000419 -0.000002 0.000008 -0.044343 5 H -0.041896 0.002573 -0.001198 -0.000052 0.000056 -0.000584 6 H -0.044343 -0.000156 0.001585 0.000046 0.001547 0.000097 7 C 5.308908 0.525242 0.399712 -0.050236 -0.054357 0.005603 8 C 0.525242 5.224010 -0.039499 0.394136 0.400323 -0.000057 9 H 0.399712 -0.039499 0.444470 -0.001311 0.001980 -0.000038 10 H -0.050236 0.394136 -0.001311 0.463025 -0.018968 0.000001 11 H -0.054357 0.400323 0.001980 -0.018968 0.464663 -0.000009 12 C 0.005603 -0.000057 -0.000038 0.000001 -0.000009 5.308908 13 C -0.000057 -0.000001 0.000002 0.000000 0.000000 0.525242 14 H -0.000038 0.000002 0.000000 0.000000 0.000000 0.399712 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.050236 16 H -0.000009 0.000000 0.000000 0.000000 0.000000 -0.054357 13 14 15 16 1 C -0.089784 -0.030732 0.002482 -0.001955 2 C 0.000046 0.001006 -0.000052 0.000287 3 H 0.002573 -0.001198 -0.000052 0.000056 4 H -0.000156 0.001585 0.000046 0.001547 5 H 0.002371 0.000094 -0.000016 0.000379 6 H 0.000362 0.000419 -0.000002 0.000008 7 C -0.000057 -0.000038 0.000001 -0.000009 8 C -0.000001 0.000002 0.000000 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 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 -0.444192 2 C -0.444192 3 H 0.226779 4 H 0.227241 5 H 0.226779 6 H 0.227241 7 C -0.230766 8 C -0.419567 9 H 0.223511 10 H 0.210947 11 H 0.206047 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 0.009828 2 C 0.009828 7 C -0.007255 8 C -0.002573 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= -41.8162 YY= -39.4648 ZZ= -36.0446 XY= 2.1432 XZ= 0.5624 YZ= 0.8987 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7077 YY= -0.3563 ZZ= 3.0640 XY= 2.1432 XZ= 0.5624 YZ= 0.8987 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= -98.8102 YYYY= -902.8889 ZZZZ= -160.1070 XXXY= -28.7589 XXXZ= 13.7451 YYYX= 19.1071 YYYZ= 103.7499 ZZZX= 13.9595 ZZZY= 100.8142 XXYY= -186.0450 XXZZ= -45.0286 YYZZ= -174.5080 XXYZ= 38.7053 YYXZ= -0.0058 ZZXY= -7.7542 N-N= 2.138816345027D+02 E-N=-9.658678909436D+02 KE= 2.311264550201D+02 Symmetry AG KE= 1.170932929068D+02 Symmetry AU KE= 1.140331621132D+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 0.020635427 0.022555936 0.005588160 2 6 -0.020635427 -0.022555936 -0.005588160 3 1 -0.006447487 -0.004148230 0.006216210 4 1 -0.007052297 -0.000293229 -0.006076891 5 1 0.006447487 0.004148230 -0.006216210 6 1 0.007052297 0.000293229 0.006076891 7 6 0.005177460 -0.011881357 0.053253812 8 6 0.005515009 0.021535115 -0.049940617 9 1 -0.000610644 0.002100462 -0.003961805 10 1 -0.001597770 -0.001766578 0.005486176 11 1 0.000155566 -0.003323010 0.004234552 12 6 -0.005177460 0.011881357 -0.053253812 13 6 -0.005515009 -0.021535115 0.049940617 14 1 0.000610644 -0.002100462 0.003961805 15 1 0.001597770 0.001766578 -0.005486176 16 1 -0.000155566 0.003323010 -0.004234552 ------------------------------------------------------------------- Cartesian Forces: Max 0.053253812 RMS 0.017353459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043056470 RMS 0.008787304 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=-1.36722946D-02 EMin= 2.36824107D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04634180 RMS(Int)= 0.00113160 Iteration 2 RMS(Cart)= 0.00180983 RMS(Int)= 0.00015771 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00015771 ClnCor: largest displacement from symmetrization is 1.74D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00863 0.00000 0.02886 0.02886 2.93904 R2 2.02201 0.00927 0.00000 0.02401 0.02401 2.04602 R3 2.02201 0.00910 0.00000 0.02357 0.02357 2.04558 R4 2.91018 -0.00985 0.00000 -0.03295 -0.03295 2.87723 R5 2.02201 0.00927 0.00000 0.02401 0.02401 2.04602 R6 2.02201 0.00910 0.00000 0.02357 0.02357 2.04558 R7 2.91018 -0.00985 0.00000 -0.03295 -0.03295 2.87723 R8 2.56096 -0.04306 0.00000 -0.07786 -0.07786 2.48309 R9 2.02201 0.00277 0.00000 0.00718 0.00718 2.02919 R10 2.02201 0.00207 0.00000 0.00537 0.00537 2.02737 R11 2.02201 0.00240 0.00000 0.00623 0.00623 2.02823 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 1.91063 -0.00370 0.00000 -0.02206 -0.02229 1.88835 A2 1.91063 0.00010 0.00000 0.00712 0.00694 1.91758 A3 1.91063 0.00642 0.00000 0.03357 0.03342 1.94405 A4 1.91063 -0.00038 0.00000 -0.02152 -0.02158 1.88905 A5 1.91063 0.00026 0.00000 0.01134 0.01150 1.92214 A6 1.91063 -0.00270 0.00000 -0.00845 -0.00872 1.90191 A7 1.91063 -0.00370 0.00000 -0.02206 -0.02229 1.88835 A8 1.91063 0.00010 0.00000 0.00712 0.00694 1.91758 A9 1.91063 0.00642 0.00000 0.03357 0.03342 1.94405 A10 1.91063 -0.00038 0.00000 -0.02152 -0.02158 1.88905 A11 1.91063 0.00026 0.00000 0.01134 0.01150 1.92214 A12 1.91063 -0.00270 0.00000 -0.00845 -0.00872 1.90191 A13 2.09440 0.01334 0.00000 0.05708 0.05692 2.15131 A14 2.09440 -0.01010 0.00000 -0.04828 -0.04844 2.04596 A15 2.09440 -0.00324 0.00000 -0.00880 -0.00896 2.08543 A16 2.09440 0.00426 0.00000 0.02455 0.02455 2.11894 A17 2.09440 0.00259 0.00000 0.01492 0.01492 2.10931 A18 2.09440 -0.00685 0.00000 -0.03947 -0.03947 2.05493 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00267 0.00000 -0.03550 -0.03544 -1.08263 D3 1.04720 -0.00199 0.00000 -0.02093 -0.02064 1.02655 D4 1.04720 0.00267 0.00000 0.03550 0.03544 1.08263 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00068 0.00000 0.01457 0.01479 -1.03240 D7 -1.04720 0.00199 0.00000 0.02093 0.02064 -1.02655 D8 1.04720 -0.00068 0.00000 -0.01457 -0.01479 1.03240 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.57080 0.00111 0.00000 0.02859 0.02859 1.59938 D11 -1.57080 0.00199 0.00000 0.06254 0.06224 -1.50856 D12 -2.61799 0.00068 0.00000 0.02908 0.02938 -2.58861 D13 0.52360 0.00155 0.00000 0.06303 0.06304 0.58663 D14 -0.52360 -0.00129 0.00000 0.00449 0.00464 -0.51896 D15 2.61799 -0.00041 0.00000 0.03844 0.03829 2.65628 D16 -1.57080 -0.00111 0.00000 -0.02859 -0.02859 -1.59938 D17 1.57080 -0.00199 0.00000 -0.06254 -0.06224 1.50856 D18 2.61799 -0.00068 0.00000 -0.02908 -0.02938 2.58861 D19 -0.52360 -0.00155 0.00000 -0.06303 -0.06304 -0.58663 D20 0.52360 0.00129 0.00000 -0.00449 -0.00464 0.51896 D21 -2.61799 0.00041 0.00000 -0.03844 -0.03829 -2.65628 D22 -3.14159 -0.00142 0.00000 -0.04112 -0.04134 3.10026 D23 0.00000 -0.00148 0.00000 -0.04260 -0.04281 -0.04281 D24 0.00000 -0.00054 0.00000 -0.00717 -0.00696 -0.00696 D25 -3.14159 -0.00060 0.00000 -0.00865 -0.00843 3.13316 D26 3.14159 0.00142 0.00000 0.04112 0.04134 -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 0.00843 -3.13316 Item Value Threshold Converged? Maximum Force 0.043056 0.000450 NO RMS Force 0.008787 0.000300 NO Maximum Displacement 0.166345 0.001800 NO RMS Displacement 0.045769 0.001200 NO Predicted change in Energy=-7.325637D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662114 0.599308 0.387813 2 6 0 0.449848 -0.486136 0.322832 3 1 0 -1.247127 0.430795 1.283141 4 1 0 -1.318161 0.505620 -0.468091 5 1 0 1.034862 -0.317623 -0.572496 6 1 0 1.105895 -0.392449 1.178736 7 6 0 -0.143355 -1.888273 0.304994 8 6 0 -0.359491 -2.593234 1.392606 9 1 0 -0.420421 -2.292335 -0.650525 10 1 0 -0.813799 -3.564131 1.348446 11 1 0 -0.084188 -2.213967 2.358176 12 6 0 -0.068911 2.001445 0.405651 13 6 0 0.147225 2.706406 -0.681961 14 1 0 0.208155 2.405506 1.361171 15 1 0 0.601534 3.677303 -0.637801 16 1 0 -0.128078 2.327138 -1.647531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555272 0.000000 3 H 1.082705 2.154688 0.000000 4 H 1.082473 2.176005 1.754269 0.000000 5 H 2.154688 1.082705 3.034962 2.495064 0.000000 6 H 2.176005 1.082473 2.495064 3.065064 1.754269 7 C 2.542445 1.522562 2.748302 2.776429 2.150610 8 C 3.360582 2.497861 3.153511 3.739538 3.314250 9 H 3.081908 2.228709 3.440632 2.944108 2.454266 10 H 4.275517 3.481773 4.018889 4.485205 4.200878 11 H 3.482936 2.722722 3.082676 4.111767 3.665682 12 C 1.522562 2.542445 2.150610 2.135777 2.748302 13 C 2.497861 3.360582 3.314250 2.652651 3.153511 14 H 2.228709 3.081908 2.454266 3.047196 3.440632 15 H 3.481773 4.275517 4.200878 3.711280 4.018889 16 H 2.722722 3.482936 3.665682 2.474935 3.082676 6 7 8 9 10 6 H 0.000000 7 C 2.135777 0.000000 8 C 2.652651 1.313996 0.000000 9 H 3.047196 1.073801 2.066069 0.000000 10 H 3.711280 2.084896 1.072841 2.401687 0.000000 11 H 2.474935 2.079696 1.073294 3.028445 1.837071 12 C 2.776429 3.891732 4.708459 4.435720 5.693800 13 C 3.739538 4.708459 5.713736 5.030966 6.660762 14 H 2.944108 4.435720 5.030966 5.148955 6.056494 15 H 4.485205 5.693800 6.660762 6.056494 7.641120 16 H 4.111767 4.645673 5.788441 4.734872 6.644784 11 12 13 14 15 11 H 0.000000 12 C 4.645673 0.000000 13 C 5.788441 1.313996 0.000000 14 H 4.734872 1.073801 2.066069 0.000000 15 H 6.644784 2.084896 1.072841 2.401687 0.000000 16 H 6.055514 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 -0.555981 0.542722 0.032491 2 6 0 0.555981 -0.542722 -0.032491 3 1 0 -1.140994 0.374209 0.927818 4 1 0 -1.212028 0.449035 -0.823414 5 1 0 1.140994 -0.374209 -0.927818 6 1 0 1.212028 -0.449035 0.823414 7 6 0 -0.037222 -1.944859 -0.050329 8 6 0 -0.253358 -2.649820 1.037283 9 1 0 -0.314288 -2.348921 -1.005848 10 1 0 -0.707667 -3.620717 0.993124 11 1 0 0.021945 -2.270553 2.002853 12 6 0 0.037222 1.944859 0.050329 13 6 0 0.253358 2.649820 -1.037283 14 1 0 0.314288 2.348921 1.005848 15 1 0 0.707667 3.620717 -0.993124 16 1 0 -0.021945 2.270553 -2.002853 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6933537 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 214.1884143220 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\ams111\Year 3\PC\CopeRearrangement\ams_antiopp_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002101 0.002400 -0.001760 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) = -231.690191656 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 0.003333391 0.005863053 0.002577824 2 6 -0.003333391 -0.005863053 -0.002577824 3 1 -0.001577116 -0.000102786 -0.000296768 4 1 -0.000586527 -0.002483783 -0.000663168 5 1 0.001577116 0.000102786 0.000296768 6 1 0.000586527 0.002483783 0.000663168 7 6 0.001376402 0.006767098 -0.000050912 8 6 0.000192807 -0.001064734 -0.000832301 9 1 -0.000768859 0.001518568 -0.002155606 10 1 0.000404443 -0.000510307 0.002321357 11 1 -0.000711884 -0.002002670 0.002335574 12 6 -0.001376402 -0.006767098 0.000050912 13 6 -0.000192807 0.001064734 0.000832301 14 1 0.000768859 -0.001518568 0.002155606 15 1 -0.000404443 0.000510307 -0.002321357 16 1 0.000711884 0.002002670 -0.002335574 ------------------------------------------------------------------- Cartesian Forces: Max 0.006767098 RMS 0.002367788 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 0.001802285 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=-2.10042292D-03 EMin= 2.34382106D-03 Quartic linear search produced a step of 0.05845. Iteration 1 RMS(Cart)= 0.08375074 RMS(Int)= 0.00261964 Iteration 2 RMS(Cart)= 0.00337790 RMS(Int)= 0.00002790 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 1.76D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93904 -0.00148 0.00169 -0.00451 -0.00282 2.93622 R2 2.04602 0.00062 0.00140 0.00252 0.00392 2.04994 R3 2.04558 0.00109 0.00138 0.00383 0.00520 2.05078 R4 2.87723 -0.00455 -0.00193 -0.01760 -0.01953 2.85770 R5 2.04602 0.00062 0.00140 0.00252 0.00392 2.04994 R6 2.04558 0.00109 0.00138 0.00383 0.00520 2.05078 R7 2.87723 -0.00455 -0.00193 -0.01760 -0.01953 2.85770 R8 2.48309 0.00510 -0.00455 0.00725 0.00270 2.48580 R9 2.02919 0.00155 0.00042 0.00455 0.00497 2.03416 R10 2.02737 0.00019 0.00031 0.00072 0.00103 2.02841 R11 2.02823 0.00121 0.00036 0.00359 0.00395 2.03218 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 1.88835 0.00079 -0.00130 0.00101 -0.00032 1.88803 A2 1.91758 -0.00090 0.00041 -0.00983 -0.00945 1.90813 A3 1.94405 -0.00169 0.00195 -0.00553 -0.00357 1.94048 A4 1.88905 -0.00072 -0.00126 -0.00886 -0.01021 1.87885 A5 1.92214 0.00038 0.00067 0.00334 0.00401 1.92615 A6 1.90191 0.00214 -0.00051 0.01946 0.01894 1.92084 A7 1.88835 0.00079 -0.00130 0.00101 -0.00032 1.88803 A8 1.91758 -0.00090 0.00041 -0.00983 -0.00945 1.90813 A9 1.94405 -0.00169 0.00195 -0.00553 -0.00357 1.94048 A10 1.88905 -0.00072 -0.00126 -0.00886 -0.01021 1.87885 A11 1.92214 0.00038 0.00067 0.00334 0.00401 1.92615 A12 1.90191 0.00214 -0.00051 0.01946 0.01894 1.92084 A13 2.15131 0.00308 0.00333 0.01628 0.01958 2.17090 A14 2.04596 -0.00356 -0.00283 -0.02162 -0.02448 2.02148 A15 2.08543 0.00049 -0.00052 0.00570 0.00515 2.09058 A16 2.11894 0.00124 0.00143 0.00866 0.01008 2.12902 A17 2.10931 0.00234 0.00087 0.01551 0.01636 2.12568 A18 2.05493 -0.00358 -0.00231 -0.02418 -0.02650 2.02843 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.08263 -0.00092 -0.00207 -0.01562 -0.01766 -1.10029 D3 1.02655 0.00006 -0.00121 -0.00137 -0.00255 1.02401 D4 1.08263 0.00092 0.00207 0.01562 0.01766 1.10029 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.03240 0.00098 0.00086 0.01425 0.01511 -1.01730 D7 -1.02655 -0.00006 0.00121 0.00137 0.00255 -1.02401 D8 1.03240 -0.00098 -0.00086 -0.01425 -0.01511 1.01730 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.59938 0.00044 0.00167 0.14793 0.14957 1.74895 D11 -1.50856 0.00026 0.00364 0.13508 0.13874 -1.36982 D12 -2.58861 0.00058 0.00172 0.14782 0.14950 -2.43911 D13 0.58663 0.00041 0.00368 0.13497 0.13867 0.72530 D14 -0.51896 0.00122 0.00027 0.15078 0.15104 -0.36792 D15 2.65628 0.00104 0.00224 0.13792 0.14021 2.79649 D16 -1.59938 -0.00044 -0.00167 -0.14793 -0.14957 -1.74895 D17 1.50856 -0.00026 -0.00364 -0.13508 -0.13874 1.36982 D18 2.58861 -0.00058 -0.00172 -0.14782 -0.14950 2.43911 D19 -0.58663 -0.00041 -0.00368 -0.13497 -0.13867 -0.72530 D20 0.51896 -0.00122 -0.00027 -0.15078 -0.15104 0.36792 D21 -2.65628 -0.00104 -0.00224 -0.13792 -0.14021 -2.79649 D22 3.10026 0.00037 -0.00242 0.01812 0.01575 3.11600 D23 -0.04281 0.00007 -0.00250 0.00742 0.00496 -0.03785 D24 -0.00696 0.00026 -0.00041 0.00549 0.00504 -0.00192 D25 3.13316 -0.00003 -0.00049 -0.00521 -0.00575 3.12741 D26 -3.10026 -0.00037 0.00242 -0.01812 -0.01575 -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 0.218161 0.001800 NO RMS Displacement 0.083794 0.001200 NO Predicted change in Energy=-1.396273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.652940 0.608248 0.340234 2 6 0 0.440674 -0.495077 0.370411 3 1 0 -1.299181 0.467744 1.200106 4 1 0 -1.260276 0.487705 -0.551016 5 1 0 1.086915 -0.354573 -0.489461 6 1 0 1.048010 -0.374534 1.261661 7 6 0 -0.175413 -1.875894 0.345516 8 6 0 -0.336182 -2.636840 1.406394 9 1 0 -0.513016 -2.221420 -0.616432 10 1 0 -0.799906 -3.603126 1.347993 11 1 0 0.000348 -2.329413 2.380402 12 6 0 -0.036852 1.989065 0.365129 13 6 0 0.123917 2.750011 -0.695749 14 1 0 0.300750 2.334591 1.327077 15 1 0 0.587640 3.716298 -0.637348 16 1 0 -0.212614 2.442585 -1.669756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553779 0.000000 3 H 1.084780 2.154649 0.000000 4 H 1.085226 2.169820 1.751668 0.000000 5 H 2.154649 1.084780 3.037153 2.494500 0.000000 6 H 2.169820 1.085226 2.494500 3.058994 1.751668 7 C 2.529629 1.512230 2.736022 2.750872 2.145945 8 C 3.430398 2.502782 3.257049 3.801077 3.290625 9 H 2.990286 2.205367 3.339082 2.811056 2.461914 10 H 4.332765 3.486356 4.104039 4.533551 4.182037 11 H 3.635783 2.756581 3.302418 4.256588 3.649210 12 C 1.512230 2.529629 2.145945 2.142468 2.736022 13 C 2.502782 3.430398 3.290625 2.656119 3.257049 14 H 2.205367 2.990286 2.461914 3.061867 3.339082 15 H 3.486356 4.332765 4.182037 3.721029 4.104039 16 H 2.756581 3.635783 3.649210 2.484095 3.302418 6 7 8 9 10 6 H 0.000000 7 C 2.142468 0.000000 8 C 2.656119 1.315426 0.000000 9 H 3.061867 1.076433 2.072599 0.000000 10 H 3.721029 2.092435 1.073387 2.418757 0.000000 11 H 2.484095 2.092207 1.075386 3.042403 1.824450 12 C 2.750872 3.867492 4.751087 4.349526 5.728951 13 C 3.801077 4.751087 5.800764 5.012694 6.737410 14 H 2.811056 4.349526 5.012694 5.019630 6.038905 15 H 4.533551 5.728951 6.737410 6.038905 7.709789 16 H 4.256588 4.765707 5.939573 4.790895 6.782503 11 12 13 14 15 11 H 0.000000 12 C 4.765707 0.000000 13 C 5.939573 1.315426 0.000000 14 H 4.790895 1.076433 2.072599 0.000000 15 H 6.782503 2.092435 1.073387 2.418757 0.000000 16 H 6.262675 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 -0.546807 0.551663 -0.015088 2 6 0 0.546807 -0.551663 0.015088 3 1 0 -1.193048 0.411159 0.844783 4 1 0 -1.154143 0.431119 -0.906339 5 1 0 1.193048 -0.411159 -0.844783 6 1 0 1.154143 -0.431119 0.906339 7 6 0 -0.069281 -1.932480 -0.009806 8 6 0 -0.230049 -2.693426 1.051071 9 1 0 -0.406883 -2.278006 -0.971754 10 1 0 -0.693773 -3.659712 0.992671 11 1 0 0.106481 -2.385999 2.025079 12 6 0 0.069281 1.932480 0.009806 13 6 0 0.230049 2.693426 -1.051071 14 1 0 0.406883 2.278006 0.971754 15 1 0 0.693773 3.659712 -0.992671 16 1 0 -0.106481 2.385999 -2.025079 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4802815 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 213.8222180639 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\ams111\Year 3\PC\CopeRearrangement\ams_antiopp_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002269 0.000059 -0.000059 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) = -231.691742973 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 -0.000445712 0.000673876 -0.000647643 2 6 0.000445712 -0.000673876 0.000647643 3 1 -0.000111327 0.000538904 -0.000376831 4 1 0.000605892 -0.000119012 0.000104345 5 1 0.000111327 -0.000538904 0.000376831 6 1 -0.000605892 0.000119012 -0.000104345 7 6 0.001268296 0.001460212 -0.000927692 8 6 0.000846185 -0.001172802 0.001011672 9 1 -0.001054366 0.000432044 0.000188690 10 1 -0.000189525 0.000084104 -0.000068578 11 1 -0.000306568 0.000055939 -0.000277064 12 6 -0.001268296 -0.001460212 0.000927692 13 6 -0.000846185 0.001172802 -0.001011672 14 1 0.001054366 -0.000432044 -0.000188690 15 1 0.000189525 -0.000084104 0.000068578 16 1 0.000306568 -0.000055939 0.000277064 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460212 RMS 0.000682553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001091788 RMS 0.000381390 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 0.62013 RFO step: Lambda=-8.48770954D-04 EMin= 1.67936631D-03 Quartic linear search produced a step of 0.61289. Iteration 1 RMS(Cart)= 0.10832630 RMS(Int)= 0.00796057 Iteration 2 RMS(Cart)= 0.00865466 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 3.13D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93622 0.00055 -0.00173 0.00455 0.00282 2.93903 R2 2.04994 -0.00030 0.00240 -0.00219 0.00022 2.05015 R3 2.05078 -0.00041 0.00319 -0.00313 0.00006 2.05084 R4 2.85770 -0.00101 -0.01197 0.00165 -0.01032 2.84738 R5 2.04994 -0.00030 0.00240 -0.00219 0.00022 2.05015 R6 2.05078 -0.00041 0.00319 -0.00313 0.00006 2.05084 R7 2.85770 -0.00101 -0.01197 0.00165 -0.01032 2.84738 R8 2.48580 0.00109 0.00166 0.00018 0.00184 2.48763 R9 2.03416 0.00002 0.00305 -0.00168 0.00137 2.03553 R10 2.02841 0.00001 0.00063 -0.00024 0.00039 2.02880 R11 2.03218 -0.00033 0.00242 -0.00271 -0.00029 2.03190 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 1.88803 0.00017 -0.00020 0.00045 0.00024 1.88827 A2 1.90813 0.00005 -0.00579 0.00610 0.00030 1.90844 A3 1.94048 -0.00008 -0.00219 0.00122 -0.00096 1.93952 A4 1.87885 0.00003 -0.00626 0.00518 -0.00112 1.87772 A5 1.92615 -0.00026 0.00246 -0.00684 -0.00438 1.92177 A6 1.92084 0.00009 0.01161 -0.00578 0.00583 1.92667 A7 1.88803 0.00017 -0.00020 0.00045 0.00024 1.88827 A8 1.90813 0.00005 -0.00579 0.00610 0.00030 1.90844 A9 1.94048 -0.00008 -0.00219 0.00122 -0.00096 1.93952 A10 1.87885 0.00003 -0.00626 0.00518 -0.00112 1.87772 A11 1.92615 -0.00026 0.00246 -0.00684 -0.00438 1.92177 A12 1.92084 0.00009 0.01161 -0.00578 0.00583 1.92667 A13 2.17090 0.00039 0.01200 -0.00395 0.00797 2.17887 A14 2.02148 -0.00017 -0.01500 0.00737 -0.00772 2.01376 A15 2.09058 -0.00022 0.00316 -0.00399 -0.00092 2.08967 A16 2.12902 -0.00010 0.00618 -0.00431 0.00182 2.13084 A17 2.12568 0.00000 0.01003 -0.00605 0.00393 2.12960 A18 2.02843 0.00010 -0.01624 0.01060 -0.00570 2.02273 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.10029 0.00016 -0.01082 0.00977 -0.00104 -1.10132 D3 1.02401 0.00026 -0.00156 0.00741 0.00586 1.02987 D4 1.10029 -0.00016 0.01082 -0.00977 0.00104 1.10132 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01730 0.00010 0.00926 -0.00235 0.00689 -1.01040 D7 -1.02401 -0.00026 0.00156 -0.00741 -0.00586 -1.02987 D8 1.01730 -0.00010 -0.00926 0.00235 -0.00689 1.01040 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.74895 0.00041 0.09167 0.11171 0.20337 1.95232 D11 -1.36982 0.00064 0.08503 0.14111 0.22614 -1.14368 D12 -2.43911 0.00040 0.09163 0.10855 0.20017 -2.23894 D13 0.72530 0.00062 0.08499 0.13795 0.22294 0.94824 D14 -0.36792 0.00033 0.09257 0.10711 0.19968 -0.16824 D15 2.79649 0.00056 0.08593 0.13651 0.22245 3.01894 D16 -1.74895 -0.00041 -0.09167 -0.11171 -0.20337 -1.95232 D17 1.36982 -0.00064 -0.08503 -0.14111 -0.22614 1.14368 D18 2.43911 -0.00040 -0.09163 -0.10855 -0.20017 2.23894 D19 -0.72530 -0.00062 -0.08499 -0.13795 -0.22294 -0.94824 D20 0.36792 -0.00033 -0.09257 -0.10711 -0.19968 0.16824 D21 -2.79649 -0.00056 -0.08593 -0.13651 -0.22245 -3.01894 D22 3.11600 -0.00028 0.00965 -0.02860 -0.01894 3.09706 D23 -0.03785 0.00010 0.00304 -0.00380 -0.00075 -0.03861 D24 -0.00192 -0.00005 0.00309 0.00175 0.00483 0.00291 D25 3.12741 0.00033 -0.00352 0.02655 0.02301 -3.13276 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 0.258090 0.001800 NO RMS Displacement 0.114124 0.001200 NO Predicted change in Energy=-8.595174D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639194 0.616430 0.270844 2 6 0 0.426929 -0.503258 0.439801 3 1 0 -1.365941 0.515454 1.069993 4 1 0 -1.163356 0.474906 -0.668843 5 1 0 1.153675 -0.402282 -0.359348 6 1 0 0.951090 -0.361734 1.379488 7 6 0 -0.207826 -1.869010 0.393263 8 6 0 -0.293277 -2.693824 1.415656 9 1 0 -0.649592 -2.140890 -0.550766 10 1 0 -0.791327 -3.642145 1.343291 11 1 0 0.127157 -2.456351 2.376369 12 6 0 -0.004439 1.982181 0.317382 13 6 0 0.081012 2.806995 -0.705010 14 1 0 0.437326 2.254061 1.261412 15 1 0 0.579061 3.755316 -0.632645 16 1 0 -0.339423 2.569522 -1.665724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555270 0.000000 3 H 1.084895 2.156223 0.000000 4 H 1.085258 2.171382 1.751067 0.000000 5 H 2.156223 1.084895 3.038704 2.496774 0.000000 6 H 2.171382 1.085258 2.496774 3.060475 1.751067 7 C 2.525564 1.506771 2.735847 2.745004 2.138083 8 C 3.519663 2.503910 3.401404 3.891403 3.239672 9 H 2.877145 2.195895 3.193145 2.668386 2.512204 10 H 4.394171 3.486122 4.206007 4.597520 4.144722 11 H 3.802961 2.766718 3.573175 4.419390 3.571707 12 C 1.506771 2.525564 2.138083 2.141870 2.735847 13 C 2.503910 3.519663 3.239672 2.643558 3.401404 14 H 2.195895 2.877145 2.512204 3.074647 3.193145 15 H 3.486122 4.394171 4.144722 3.714622 4.206007 16 H 2.766718 3.802961 3.571707 2.461718 3.573175 6 7 8 9 10 6 H 0.000000 7 C 2.141870 0.000000 8 C 2.643558 1.316399 0.000000 9 H 3.074647 1.077156 2.073526 0.000000 10 H 3.714622 2.094525 1.073593 2.421014 0.000000 11 H 2.461718 2.095208 1.075234 3.044828 1.821256 12 C 2.745004 3.857305 4.811928 4.262584 5.771025 13 C 3.891403 4.811928 5.907311 5.003912 6.822604 14 H 2.668386 4.262584 5.003912 4.876574 6.023416 15 H 4.597520 5.771025 6.822604 6.023416 7.778478 16 H 4.419390 4.894621 6.099167 4.850497 6.916878 11 12 13 14 15 11 H 0.000000 12 C 4.894621 0.000000 13 C 6.099167 1.316399 0.000000 14 H 4.850497 1.077156 2.073526 0.000000 15 H 6.916878 2.094525 1.073593 2.421014 0.000000 16 H 6.466500 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 -0.533062 0.559844 -0.084479 2 6 0 0.533062 -0.559844 0.084479 3 1 0 -1.259808 0.458868 0.714670 4 1 0 -1.057223 0.418320 -1.024165 5 1 0 1.259808 -0.458868 -0.714670 6 1 0 1.057223 -0.418320 1.024165 7 6 0 -0.101693 -1.925596 0.037940 8 6 0 -0.187144 -2.750409 1.060333 9 1 0 -0.543459 -2.197475 -0.906089 10 1 0 -0.685194 -3.698731 0.987968 11 1 0 0.233290 -2.512937 2.021047 12 6 0 0.101693 1.925596 -0.037940 13 6 0 0.187144 2.750409 -1.060333 14 1 0 0.543459 2.197475 0.906089 15 1 0 0.685194 3.698731 -0.987968 16 1 0 -0.233290 2.512937 -2.021047 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5878113 1.3742053 1.3586210 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 213.3158407278 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\ams111\Year 3\PC\CopeRearrangement\ams_antiopp_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002271 0.000924 -0.001601 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) = -231.692433377 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 -0.000983741 -0.001476561 0.000323442 2 6 0.000983741 0.001476561 -0.000323442 3 1 -0.000296417 -0.000008617 0.000325563 4 1 0.000557195 0.000533458 0.000072046 5 1 0.000296417 0.000008617 -0.000325563 6 1 -0.000557195 -0.000533458 -0.000072046 7 6 -0.002080205 -0.000279840 0.001075172 8 6 -0.000135701 -0.000327933 0.000775823 9 1 0.000430737 -0.000395277 0.000117561 10 1 0.000513137 -0.000093505 -0.000863890 11 1 0.000140845 0.000531896 -0.000581498 12 6 0.002080205 0.000279840 -0.001075172 13 6 0.000135701 0.000327933 -0.000775823 14 1 -0.000430737 0.000395277 -0.000117561 15 1 -0.000513137 0.000093505 0.000863890 16 1 -0.000140845 -0.000531896 0.000581498 ------------------------------------------------------------------- Cartesian Forces: Max 0.002080205 RMS 0.000717374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000972186 RMS 0.000424385 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=-4.55350173D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97534 0.02466 Iteration 1 RMS(Cart)= 0.03528986 RMS(Int)= 0.00047687 Iteration 2 RMS(Cart)= 0.00078244 RMS(Int)= 0.00008534 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00008534 ClnCor: largest displacement from symmetrization is 1.80D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93903 -0.00058 -0.00007 -0.00108 -0.00115 2.93789 R2 2.05015 0.00044 -0.00001 0.00122 0.00121 2.05136 R3 2.05084 -0.00040 0.00000 -0.00108 -0.00108 2.04976 R4 2.84738 0.00097 0.00025 0.00197 0.00223 2.84961 R5 2.05015 0.00044 -0.00001 0.00122 0.00121 2.05136 R6 2.05084 -0.00040 0.00000 -0.00108 -0.00108 2.04976 R7 2.84738 0.00097 0.00025 0.00197 0.00223 2.84961 R8 2.48763 -0.00062 -0.00005 -0.00153 -0.00158 2.48605 R9 2.03553 -0.00018 -0.00003 -0.00038 -0.00041 2.03512 R10 2.02880 -0.00010 -0.00001 -0.00018 -0.00019 2.02861 R11 2.03190 -0.00035 0.00001 -0.00109 -0.00108 2.03082 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 1.88827 -0.00007 -0.00001 0.00166 0.00165 1.88992 A2 1.90844 0.00011 -0.00001 0.00046 0.00045 1.90888 A3 1.93952 0.00029 0.00002 0.00112 0.00114 1.94065 A4 1.87772 0.00018 0.00003 0.00233 0.00236 1.88008 A5 1.92177 0.00004 0.00011 0.00088 0.00099 1.92276 A6 1.92667 -0.00054 -0.00014 -0.00625 -0.00640 1.92027 A7 1.88827 -0.00007 -0.00001 0.00166 0.00165 1.88992 A8 1.90844 0.00011 -0.00001 0.00046 0.00045 1.90888 A9 1.93952 0.00029 0.00002 0.00112 0.00114 1.94065 A10 1.87772 0.00018 0.00003 0.00233 0.00236 1.88008 A11 1.92177 0.00004 0.00011 0.00088 0.00099 1.92276 A12 1.92667 -0.00054 -0.00014 -0.00625 -0.00640 1.92027 A13 2.17887 -0.00006 -0.00020 0.00125 0.00078 2.17964 A14 2.01376 0.00032 0.00019 0.00166 0.00157 2.01534 A15 2.08967 -0.00023 0.00002 -0.00120 -0.00146 2.08820 A16 2.13084 -0.00046 -0.00004 -0.00266 -0.00276 2.12807 A17 2.12960 -0.00050 -0.00010 -0.00288 -0.00303 2.12657 A18 2.02273 0.00096 0.00014 0.00564 0.00572 2.02845 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.10132 0.00023 0.00003 0.00396 0.00399 -1.09733 D3 1.02987 -0.00018 -0.00014 -0.00285 -0.00300 1.02687 D4 1.10132 -0.00023 -0.00003 -0.00396 -0.00399 1.09733 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01040 -0.00041 -0.00017 -0.00682 -0.00699 -1.01739 D7 -1.02987 0.00018 0.00014 0.00285 0.00300 -1.02687 D8 1.01040 0.00041 0.00017 0.00682 0.00699 1.01739 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.95232 0.00032 -0.00501 0.07836 0.07336 2.02568 D11 -1.14368 -0.00032 -0.00558 0.03447 0.02888 -1.11479 D12 -2.23894 0.00044 -0.00494 0.08173 0.07681 -2.16213 D13 0.94824 -0.00020 -0.00550 0.03784 0.03233 0.98057 D14 -0.16824 0.00035 -0.00492 0.08129 0.07637 -0.09187 D15 3.01894 -0.00029 -0.00549 0.03740 0.03190 3.05084 D16 -1.95232 -0.00032 0.00501 -0.07836 -0.07336 -2.02568 D17 1.14368 0.00032 0.00558 -0.03447 -0.02888 1.11479 D18 2.23894 -0.00044 0.00494 -0.08173 -0.07681 2.16213 D19 -0.94824 0.00020 0.00550 -0.03784 -0.03233 -0.98057 D20 0.16824 -0.00035 0.00492 -0.08129 -0.07637 0.09187 D21 -3.01894 0.00029 0.00549 -0.03740 -0.03190 -3.05084 D22 3.09706 0.00096 0.00047 0.04304 0.04349 3.14055 D23 -0.03861 0.00030 0.00002 0.02297 0.02297 -0.01564 D24 0.00291 0.00028 -0.00012 -0.00269 -0.00279 0.00012 D25 -3.13276 -0.00038 -0.00057 -0.02277 -0.02331 3.12711 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 0.069238 0.001800 NO RMS Displacement 0.035114 0.001200 NO Predicted change in Energy=-1.380357D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628465 0.622952 0.252155 2 6 0 0.416199 -0.509780 0.458490 3 1 0 -1.377797 0.541603 1.033354 4 1 0 -1.127976 0.482551 -0.700380 5 1 0 1.165531 -0.428431 -0.322708 6 1 0 0.915711 -0.369379 1.411025 7 6 0 -0.236687 -1.868306 0.413141 8 6 0 -0.288249 -2.712322 1.420952 9 1 0 -0.685180 -2.135393 -0.528834 10 1 0 -0.767293 -3.669249 1.336156 11 1 0 0.158714 -2.487680 2.372088 12 6 0 0.024421 1.981477 0.297505 13 6 0 0.075983 2.825493 -0.710307 14 1 0 0.472914 2.248565 1.239479 15 1 0 0.555028 3.782421 -0.625511 16 1 0 -0.370980 2.600852 -1.661443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554663 0.000000 3 H 1.085535 2.157382 0.000000 4 H 1.084688 2.170755 1.752635 0.000000 5 H 2.157382 1.085535 3.041116 2.496538 0.000000 6 H 2.170755 1.084688 2.496538 3.059489 1.752635 7 C 2.527008 1.507948 2.737600 2.749700 2.140310 8 C 3.550476 2.504750 3.453313 3.925863 3.220246 9 H 2.867338 2.197831 3.175918 2.660663 2.526131 10 H 4.429144 3.486144 4.265639 4.638428 4.121959 11 H 3.845750 2.764100 3.650977 4.462948 3.537812 12 C 1.507948 2.527008 2.140310 2.137890 2.737600 13 C 2.504750 3.550476 3.220246 2.634198 3.453313 14 H 2.197831 2.867338 2.526131 3.073225 3.175918 15 H 3.486144 4.429144 4.121959 3.705031 4.265639 16 H 2.764100 3.845750 3.537812 2.446198 3.650977 6 7 8 9 10 6 H 0.000000 7 C 2.137890 0.000000 8 C 2.634198 1.315563 0.000000 9 H 3.073225 1.076939 2.071731 0.000000 10 H 3.705031 2.092104 1.073492 2.416122 0.000000 11 H 2.446198 2.092234 1.074662 3.041646 1.823938 12 C 2.749700 3.860360 4.836491 4.258520 5.799683 13 C 3.925863 4.836491 5.944941 5.022220 6.861546 14 H 2.660663 4.258520 5.022220 4.866950 6.047147 15 H 4.638428 5.799683 6.861546 6.047147 7.818188 16 H 4.462948 4.929026 6.143112 4.879912 6.961094 11 12 13 14 15 11 H 0.000000 12 C 4.929026 0.000000 13 C 6.143112 1.315563 0.000000 14 H 4.879912 1.076939 2.071731 0.000000 15 H 6.961094 2.092104 1.073492 2.416122 0.000000 16 H 6.514838 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 -0.522332 0.566366 -0.103167 2 6 0 0.522332 -0.566366 0.103167 3 1 0 -1.271664 0.485017 0.678031 4 1 0 -1.021843 0.425965 -1.055703 5 1 0 1.271664 -0.485017 -0.678031 6 1 0 1.021843 -0.425965 1.055703 7 6 0 -0.130554 -1.924891 0.057818 8 6 0 -0.182116 -2.768908 1.065630 9 1 0 -0.579047 -2.191979 -0.884157 10 1 0 -0.661161 -3.725835 0.980833 11 1 0 0.264847 -2.544266 2.016765 12 6 0 0.130554 1.924891 -0.057818 13 6 0 0.182116 2.768908 -1.065630 14 1 0 0.579047 2.191979 0.884157 15 1 0 0.661161 3.725835 -0.980833 16 1 0 -0.264847 2.544266 -2.016765 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0434408 1.3612742 1.3434150 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 213.0734252986 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\ams111\Year 3\PC\CopeRearrangement\ams_antiopp_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000927 -0.001249 0.001499 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 0.001420565 -0.001065219 -0.000181224 2 6 -0.001420565 0.001065219 0.000181224 3 1 0.000104485 0.000377104 0.000104292 4 1 -0.000011431 0.000029243 -0.000044643 5 1 -0.000104485 -0.000377104 -0.000104292 6 1 0.000011431 -0.000029243 0.000044643 7 6 0.001441494 -0.000779992 -0.001249123 8 6 0.000487393 -0.000800514 0.000651442 9 1 -0.000527601 0.000240333 0.000138559 10 1 -0.000365347 0.000274950 -0.000019653 11 1 -0.000312795 0.000249196 0.000118995 12 6 -0.001441494 0.000779992 0.001249123 13 6 -0.000487393 0.000800514 -0.000651442 14 1 0.000527601 -0.000240333 -0.000138559 15 1 0.000365347 -0.000274950 0.000019653 16 1 0.000312795 -0.000249196 -0.000118995 ------------------------------------------------------------------- Cartesian Forces: Max 0.001441494 RMS 0.000633797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000902978 RMS 0.000318849 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=-1.99865760D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64484 0.34092 0.01424 Iteration 1 RMS(Cart)= 0.01230831 RMS(Int)= 0.00007582 Iteration 2 RMS(Cart)= 0.00010731 RMS(Int)= 0.00001764 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001764 ClnCor: largest displacement from symmetrization is 1.64D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93789 -0.00045 0.00037 -0.00212 -0.00176 2.93613 R2 2.05136 -0.00003 -0.00043 0.00040 -0.00003 2.05133 R3 2.04976 0.00004 0.00038 -0.00044 -0.00006 2.04970 R4 2.84961 0.00043 -0.00064 0.00258 0.00194 2.85155 R5 2.05136 -0.00003 -0.00043 0.00040 -0.00003 2.05133 R6 2.04976 0.00004 0.00038 -0.00044 -0.00006 2.04970 R7 2.84961 0.00043 -0.00064 0.00258 0.00194 2.85155 R8 2.48605 0.00076 0.00053 0.00077 0.00131 2.48736 R9 2.03512 0.00004 0.00013 -0.00014 -0.00002 2.03510 R10 2.02861 -0.00008 0.00006 -0.00027 -0.00021 2.02840 R11 2.03082 0.00003 0.00039 -0.00033 0.00006 2.03087 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 1.88992 -0.00002 -0.00059 0.00132 0.00073 1.89065 A2 1.90888 -0.00028 -0.00016 -0.00033 -0.00049 1.90839 A3 1.94065 0.00090 -0.00039 0.00298 0.00259 1.94324 A4 1.88008 0.00017 -0.00082 0.00113 0.00031 1.88039 A5 1.92276 -0.00057 -0.00029 -0.00209 -0.00238 1.92038 A6 1.92027 -0.00022 0.00219 -0.00299 -0.00080 1.91947 A7 1.88992 -0.00002 -0.00059 0.00132 0.00073 1.89065 A8 1.90888 -0.00028 -0.00016 -0.00033 -0.00049 1.90839 A9 1.94065 0.00090 -0.00039 0.00298 0.00259 1.94324 A10 1.88008 0.00017 -0.00082 0.00113 0.00031 1.88039 A11 1.92276 -0.00057 -0.00029 -0.00209 -0.00238 1.92038 A12 1.92027 -0.00022 0.00219 -0.00299 -0.00080 1.91947 A13 2.17964 -0.00015 -0.00039 -0.00076 -0.00109 2.17855 A14 2.01534 0.00007 -0.00045 0.00105 0.00066 2.01600 A15 2.08820 0.00008 0.00053 -0.00029 0.00030 2.08850 A16 2.12807 -0.00016 0.00096 -0.00187 -0.00092 2.12715 A17 2.12657 0.00000 0.00102 -0.00129 -0.00027 2.12630 A18 2.02845 0.00017 -0.00195 0.00323 0.00128 2.02973 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09733 0.00004 -0.00140 0.00191 0.00051 -1.09682 D3 1.02687 0.00016 0.00098 -0.00012 0.00086 1.02772 D4 1.09733 -0.00004 0.00140 -0.00191 -0.00051 1.09682 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01739 0.00013 0.00238 -0.00204 0.00035 -1.01704 D7 -1.02687 -0.00016 -0.00098 0.00012 -0.00086 -1.02772 D8 1.01739 -0.00013 -0.00238 0.00204 -0.00035 1.01704 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.02568 -0.00029 -0.02895 0.00243 -0.02653 1.99916 D11 -1.11479 0.00017 -0.01348 0.00350 -0.00998 -1.12477 D12 -2.16213 -0.00011 -0.03013 0.00463 -0.02551 -2.18764 D13 0.98057 0.00036 -0.01466 0.00570 -0.00895 0.97162 D14 -0.09187 -0.00039 -0.02997 0.00289 -0.02708 -0.11895 D15 3.05084 0.00007 -0.01450 0.00396 -0.01053 3.04031 D16 -2.02568 0.00029 0.02895 -0.00243 0.02653 -1.99916 D17 1.11479 -0.00017 0.01348 -0.00350 0.00998 1.12477 D18 2.16213 0.00011 0.03013 -0.00463 0.02551 2.18764 D19 -0.98057 -0.00036 0.01466 -0.00570 0.00895 -0.97162 D20 0.09187 0.00039 0.02997 -0.00289 0.02708 0.11895 D21 -3.05084 -0.00007 0.01450 -0.00396 0.01053 -3.04031 D22 3.14055 -0.00060 -0.01518 0.00100 -0.01417 3.12638 D23 -0.01564 0.00011 -0.00815 0.00686 -0.00128 -0.01692 D24 0.00012 -0.00012 0.00092 0.00211 0.00302 0.00314 D25 3.12711 0.00059 0.00795 0.00797 0.01591 -3.14016 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 0.026815 0.001800 NO RMS Displacement 0.012328 0.001200 NO Predicted change in Energy=-3.981354D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630942 0.621350 0.259720 2 6 0 0.418676 -0.508178 0.450925 3 1 0 -1.372806 0.534815 1.047439 4 1 0 -1.138504 0.483308 -0.688859 5 1 0 1.160541 -0.421643 -0.336794 6 1 0 0.926238 -0.370136 1.399505 7 6 0 -0.227033 -1.871257 0.405292 8 6 0 -0.288601 -2.708105 1.419403 9 1 0 -0.674329 -2.141249 -0.536414 10 1 0 -0.772608 -3.662704 1.338015 11 1 0 0.144524 -2.473833 2.374642 12 6 0 0.014767 1.984428 0.305353 13 6 0 0.076336 2.821277 -0.708757 14 1 0 0.462063 2.254420 1.247059 15 1 0 0.560342 3.775876 -0.627370 16 1 0 -0.356790 2.587005 -1.663997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553735 0.000000 3 H 1.085519 2.157098 0.000000 4 H 1.084656 2.169554 1.752793 0.000000 5 H 2.157098 1.085519 3.041177 2.495695 0.000000 6 H 2.169554 1.084656 2.495695 3.058233 1.752793 7 C 2.529312 1.508975 2.741228 2.751712 2.139493 8 C 3.542221 2.505567 3.439533 3.918191 3.226786 9 H 2.875354 2.199185 3.187127 2.669644 2.522625 10 H 4.419944 3.486706 4.250157 4.629418 4.128744 11 H 3.828107 2.763991 3.621563 4.447009 3.549036 12 C 1.508975 2.529312 2.139493 2.138189 2.741228 13 C 2.505567 3.542221 3.226786 2.634830 3.439533 14 H 2.199185 2.875354 2.522625 3.073505 3.187127 15 H 3.486706 4.419944 4.128744 3.705518 4.250157 16 H 2.763991 3.828107 3.549036 2.446939 3.621563 6 7 8 9 10 6 H 0.000000 7 C 2.138189 0.000000 8 C 2.634830 1.316255 0.000000 9 H 3.073505 1.076931 2.072518 0.000000 10 H 3.705518 2.092106 1.073380 2.416189 0.000000 11 H 2.446939 2.092724 1.074692 3.042265 1.824594 12 C 2.751712 3.864552 4.832495 4.266689 5.794519 13 C 3.918191 4.832495 5.936018 5.021938 6.852152 14 H 2.669644 4.266689 5.021938 4.877916 6.045250 15 H 4.629418 5.794519 6.852152 6.045250 7.808455 16 H 4.447009 4.916796 6.127821 4.871207 6.945778 11 12 13 14 15 11 H 0.000000 12 C 4.916796 0.000000 13 C 6.127821 1.316255 0.000000 14 H 4.871207 1.076931 2.072518 0.000000 15 H 6.945778 2.092106 1.073380 2.416189 0.000000 16 H 6.494151 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 -0.524809 0.564764 -0.095602 2 6 0 0.524809 -0.564764 0.095602 3 1 0 -1.266673 0.478229 0.692117 4 1 0 -1.032371 0.426722 -1.044182 5 1 0 1.266673 -0.478229 -0.692117 6 1 0 1.032371 -0.426722 1.044182 7 6 0 -0.120900 -1.927842 0.049970 8 6 0 -0.182469 -2.764691 1.064080 9 1 0 -0.568196 -2.197835 -0.891736 10 1 0 -0.666475 -3.719290 0.982692 11 1 0 0.250657 -2.530419 2.019320 12 6 0 0.120900 1.927842 -0.049970 13 6 0 0.182469 2.764691 -1.064080 14 1 0 0.568196 2.197835 0.891736 15 1 0 0.666475 3.719290 -0.982692 16 1 0 -0.250657 2.530419 -2.019320 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8889949 1.3636990 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 213.0729204489 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\ams111\Year 3\PC\CopeRearrangement\ams_antiopp_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000427 0.000193 -0.000529 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 0.000364348 -0.000330162 -0.000150482 2 6 -0.000364348 0.000330162 0.000150482 3 1 0.000015904 0.000079227 -0.000002175 4 1 -0.000102529 0.000060604 -0.000041068 5 1 -0.000015904 -0.000079227 0.000002175 6 1 0.000102529 -0.000060604 0.000041068 7 6 0.000103190 -0.000084542 -0.000004039 8 6 -0.000087695 0.000178538 0.000016408 9 1 0.000028473 0.000001078 -0.000019558 10 1 -0.000012014 0.000015457 -0.000030028 11 1 0.000089148 -0.000029554 -0.000059231 12 6 -0.000103190 0.000084542 0.000004039 13 6 0.000087695 -0.000178538 -0.000016408 14 1 -0.000028473 -0.000001078 0.000019558 15 1 0.000012014 -0.000015457 0.000030028 16 1 -0.000089148 0.000029554 0.000059231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364348 RMS 0.000122349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291072 RMS 0.000065918 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 2.2727D-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=-7.69033995D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89551 0.06141 0.04878 -0.00570 Iteration 1 RMS(Cart)= 0.00122413 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 5.98D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93613 -0.00029 0.00025 -0.00132 -0.00107 2.93506 R2 2.05133 -0.00002 -0.00005 0.00001 -0.00004 2.05129 R3 2.04970 0.00008 0.00005 0.00011 0.00017 2.04987 R4 2.85155 -0.00012 -0.00036 0.00007 -0.00028 2.85126 R5 2.05133 -0.00002 -0.00005 0.00001 -0.00004 2.05129 R6 2.04970 0.00008 0.00005 0.00011 0.00017 2.04987 R7 2.85155 -0.00012 -0.00036 0.00007 -0.00028 2.85126 R8 2.48736 -0.00016 -0.00006 -0.00009 -0.00015 2.48721 R9 2.03510 0.00001 0.00003 -0.00001 0.00001 2.03512 R10 2.02840 -0.00001 0.00003 -0.00006 -0.00003 2.02837 R11 2.03087 -0.00002 0.00004 -0.00010 -0.00006 2.03081 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 1.89065 0.00003 -0.00015 0.00022 0.00008 1.89073 A2 1.90839 0.00009 0.00003 0.00104 0.00107 1.90946 A3 1.94324 -0.00002 -0.00032 0.00038 0.00006 1.94330 A4 1.88039 -0.00002 -0.00014 0.00000 -0.00014 1.88025 A5 1.92038 -0.00006 0.00018 -0.00124 -0.00106 1.91932 A6 1.91947 -0.00002 0.00039 -0.00039 0.00001 1.91948 A7 1.89065 0.00003 -0.00015 0.00022 0.00008 1.89073 A8 1.90839 0.00009 0.00003 0.00104 0.00107 1.90946 A9 1.94324 -0.00002 -0.00032 0.00038 0.00006 1.94330 A10 1.88039 -0.00002 -0.00014 0.00000 -0.00014 1.88025 A11 1.92038 -0.00006 0.00018 -0.00124 -0.00106 1.91932 A12 1.91947 -0.00002 0.00039 -0.00039 0.00001 1.91948 A13 2.17855 -0.00007 0.00013 -0.00048 -0.00035 2.17820 A14 2.01600 0.00002 -0.00018 0.00024 0.00007 2.01607 A15 2.08850 0.00005 0.00003 0.00023 0.00026 2.08876 A16 2.12715 -0.00003 0.00023 -0.00048 -0.00026 2.12690 A17 2.12630 -0.00001 0.00018 -0.00024 -0.00006 2.12624 A18 2.02973 0.00004 -0.00041 0.00072 0.00031 2.03004 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09682 0.00004 -0.00023 0.00069 0.00046 -1.09636 D3 1.02772 0.00006 0.00007 0.00116 0.00123 1.02896 D4 1.09682 -0.00004 0.00023 -0.00069 -0.00046 1.09636 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01704 0.00002 0.00030 0.00047 0.00077 -1.01627 D7 -1.02772 -0.00006 -0.00007 -0.00116 -0.00123 -1.02896 D8 1.01704 -0.00002 -0.00030 -0.00047 -0.00077 1.01627 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.99916 0.00003 0.00077 0.00068 0.00145 2.00060 D11 -1.12477 0.00005 0.00109 0.00136 0.00245 -1.12232 D12 -2.18764 0.00002 0.00050 0.00038 0.00088 -2.18676 D13 0.97162 0.00003 0.00081 0.00107 0.00188 0.97350 D14 -0.11895 -0.00006 0.00068 -0.00062 0.00005 -0.11890 D15 3.04031 -0.00004 0.00099 0.00006 0.00106 3.04137 D16 -1.99916 -0.00003 -0.00077 -0.00068 -0.00145 -2.00060 D17 1.12477 -0.00005 -0.00109 -0.00136 -0.00245 1.12232 D18 2.18764 -0.00002 -0.00050 -0.00038 -0.00088 2.18676 D19 -0.97162 -0.00003 -0.00081 -0.00107 -0.00188 -0.97350 D20 0.11895 0.00006 -0.00068 0.00062 -0.00005 0.11890 D21 -3.04031 0.00004 -0.00099 -0.00006 -0.00106 -3.04137 D22 3.12638 -0.00001 -0.00050 -0.00019 -0.00069 3.12569 D23 -0.01692 -0.00010 -0.00086 -0.00238 -0.00323 -0.02015 D24 0.00314 0.00000 -0.00017 0.00052 0.00036 0.00349 D25 -3.14016 -0.00009 -0.00053 -0.00166 -0.00219 3.14084 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 0.004164 0.001800 NO RMS Displacement 0.001224 0.001200 NO Predicted change in Energy=-1.332766D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630610 0.621102 0.258743 2 6 0 0.418345 -0.507930 0.451903 3 1 0 -1.373118 0.535571 1.045937 4 1 0 -1.137812 0.483299 -0.690164 5 1 0 1.160852 -0.422399 -0.335291 6 1 0 0.925547 -0.370128 1.400809 7 6 0 -0.227099 -1.870943 0.405544 8 6 0 -0.288689 -2.707820 1.419527 9 1 0 -0.674891 -2.140329 -0.536108 10 1 0 -0.773053 -3.662199 1.337893 11 1 0 0.146727 -2.474686 2.373968 12 6 0 0.014833 1.984115 0.305101 13 6 0 0.076423 2.820992 -0.708882 14 1 0 0.462626 2.253500 1.246753 15 1 0 0.560787 3.775371 -0.627248 16 1 0 -0.358993 2.587858 -1.663323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553167 0.000000 3 H 1.085498 2.156642 0.000000 4 H 1.084743 2.169902 1.752754 0.000000 5 H 2.156642 1.085498 3.040805 2.496013 0.000000 6 H 2.169902 1.084743 2.496013 3.059078 1.752754 7 C 2.528766 1.508824 2.741308 2.751806 2.138580 8 C 3.542041 2.505137 3.440224 3.918553 3.225478 9 H 2.873890 2.199103 3.186036 2.668605 2.522214 10 H 4.419448 3.486233 4.250481 4.629387 4.127450 11 H 3.829143 2.763375 3.624258 4.448441 3.546889 12 C 1.508824 2.528766 2.138580 2.138128 2.741308 13 C 2.505137 3.542041 3.225478 2.634298 3.440224 14 H 2.199103 2.873890 2.522214 3.073543 3.186036 15 H 3.486233 4.419448 4.127450 3.704988 4.250481 16 H 2.763375 3.829143 3.546889 2.445969 3.624258 6 7 8 9 10 6 H 0.000000 7 C 2.138128 0.000000 8 C 2.634298 1.316176 0.000000 9 H 3.073543 1.076939 2.072610 0.000000 10 H 3.704988 2.091875 1.073365 2.416114 0.000000 11 H 2.445969 2.092593 1.074661 3.042269 1.824729 12 C 2.751806 3.863947 4.832011 4.265488 5.793814 13 C 3.918553 4.832011 5.935588 5.020859 6.851472 14 H 2.668605 4.265488 5.020859 4.876297 6.044064 15 H 4.629387 5.793814 6.851472 6.044064 7.807583 16 H 4.448441 4.917165 6.128060 4.870950 6.945643 11 12 13 14 15 11 H 0.000000 12 C 4.917165 0.000000 13 C 6.128060 1.316176 0.000000 14 H 4.870950 1.076939 2.072610 0.000000 15 H 6.945643 2.091875 1.073365 2.416114 0.000000 16 H 6.494985 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 -0.524477 0.564516 -0.096580 2 6 0 0.524477 -0.564516 0.096580 3 1 0 -1.266985 0.478985 0.690614 4 1 0 -1.031679 0.426713 -1.045487 5 1 0 1.266985 -0.478985 -0.690614 6 1 0 1.031679 -0.426713 1.045487 7 6 0 -0.120966 -1.927529 0.050222 8 6 0 -0.182556 -2.764406 1.064205 9 1 0 -0.568758 -2.196915 -0.891431 10 1 0 -0.666920 -3.718785 0.982571 11 1 0 0.252860 -2.531272 2.018646 12 6 0 0.120966 1.927529 -0.050222 13 6 0 0.182556 2.764406 -1.064205 14 1 0 0.568758 2.196915 0.891431 15 1 0 0.666920 3.718785 -0.982571 16 1 0 -0.252860 2.531272 -2.018646 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8983013 1.3639932 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 213.0951840984 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\ams111\Year 3\PC\CopeRearrangement\ams_antiopp_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000044 0.000102 -0.000013 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 0.000083811 -0.000080990 0.000076757 2 6 -0.000083811 0.000080990 -0.000076757 3 1 -0.000049373 -0.000019801 0.000005400 4 1 -0.000005648 -0.000001447 0.000003496 5 1 0.000049373 0.000019801 -0.000005400 6 1 0.000005648 0.000001447 -0.000003496 7 6 -0.000065548 -0.000011067 0.000086767 8 6 0.000064673 -0.000022594 -0.000060858 9 1 0.000006668 0.000006644 0.000002423 10 1 -0.000008937 -0.000007811 0.000012722 11 1 -0.000036346 0.000013520 0.000004356 12 6 0.000065548 0.000011067 -0.000086767 13 6 -0.000064673 0.000022594 0.000060858 14 1 -0.000006668 -0.000006644 -0.000002423 15 1 0.000008937 0.000007811 -0.000012722 16 1 0.000036346 -0.000013520 -0.000004356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086767 RMS 0.000043130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109940 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=-7.99950065D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85043 0.16600 -0.00620 -0.00863 -0.00159 Iteration 1 RMS(Cart)= 0.00023455 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000037 ClnCor: largest displacement from symmetrization is 9.21D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93506 -0.00011 0.00012 -0.00055 -0.00043 2.93464 R2 2.05129 0.00004 0.00002 0.00007 0.00009 2.05139 R3 2.04987 0.00000 -0.00004 0.00006 0.00002 2.04989 R4 2.85126 0.00003 0.00008 -0.00002 0.00006 2.85132 R5 2.05129 0.00004 0.00002 0.00007 0.00009 2.05139 R6 2.04987 0.00000 -0.00004 0.00006 0.00002 2.04989 R7 2.85126 0.00003 0.00008 -0.00002 0.00006 2.85132 R8 2.48721 -0.00002 0.00003 -0.00010 -0.00007 2.48714 R9 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 R10 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 R11 2.03081 -0.00001 0.00000 -0.00002 -0.00003 2.03079 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 1.89073 0.00001 0.00002 0.00011 0.00013 1.89086 A2 1.90946 0.00000 -0.00016 0.00017 0.00001 1.90948 A3 1.94330 -0.00001 0.00004 -0.00003 0.00001 1.94331 A4 1.88025 -0.00001 0.00005 -0.00024 -0.00019 1.88006 A5 1.91932 0.00002 0.00012 0.00001 0.00014 1.91946 A6 1.91948 0.00000 -0.00007 -0.00004 -0.00011 1.91937 A7 1.89073 0.00001 0.00002 0.00011 0.00013 1.89086 A8 1.90946 0.00000 -0.00016 0.00017 0.00001 1.90948 A9 1.94330 -0.00001 0.00004 -0.00003 0.00001 1.94331 A10 1.88025 -0.00001 0.00005 -0.00024 -0.00019 1.88006 A11 1.91932 0.00002 0.00012 0.00001 0.00014 1.91946 A12 1.91948 0.00000 -0.00007 -0.00004 -0.00011 1.91937 A13 2.17820 0.00003 0.00005 0.00007 0.00012 2.17832 A14 2.01607 -0.00002 0.00000 -0.00011 -0.00010 2.01596 A15 2.08876 -0.00001 -0.00005 0.00005 0.00000 2.08876 A16 2.12690 0.00002 0.00000 0.00006 0.00006 2.12695 A17 2.12624 -0.00001 -0.00002 -0.00002 -0.00004 2.12620 A18 2.03004 -0.00001 0.00002 -0.00004 -0.00001 2.03003 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09636 -0.00001 -0.00002 -0.00012 -0.00014 -1.09651 D3 1.02896 -0.00002 -0.00019 -0.00007 -0.00026 1.02869 D4 1.09636 0.00001 0.00002 0.00012 0.00014 1.09651 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01627 -0.00001 -0.00017 0.00005 -0.00012 -1.01639 D7 -1.02896 0.00002 0.00019 0.00007 0.00026 -1.02869 D8 1.01627 0.00001 0.00017 -0.00005 0.00012 1.01639 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.00060 0.00000 0.00042 0.00025 0.00067 2.00127 D11 -1.12232 -0.00001 0.00012 -0.00005 0.00007 -1.12225 D12 -2.18676 0.00001 0.00055 0.00038 0.00093 -2.18583 D13 0.97350 0.00000 0.00026 0.00008 0.00033 0.97384 D14 -0.11890 0.00001 0.00065 0.00008 0.00072 -0.11817 D15 3.04137 0.00000 0.00035 -0.00023 0.00012 3.04149 D16 -2.00060 0.00000 -0.00042 -0.00025 -0.00067 -2.00127 D17 1.12232 0.00001 -0.00012 0.00005 -0.00007 1.12225 D18 2.18676 -0.00001 -0.00055 -0.00038 -0.00093 2.18583 D19 -0.97350 0.00000 -0.00026 -0.00008 -0.00033 -0.97384 D20 0.11890 -0.00001 -0.00065 -0.00008 -0.00072 0.11817 D21 -3.04137 0.00000 -0.00035 0.00023 -0.00012 -3.04149 D22 3.12569 0.00000 0.00028 -0.00026 0.00003 3.12572 D23 -0.02015 0.00004 0.00070 0.00043 0.00113 -0.01902 D24 0.00349 -0.00001 -0.00002 -0.00057 -0.00059 0.00290 D25 3.14084 0.00003 0.00039 0.00012 0.00051 3.14135 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 0.000557 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-1.326925D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5532 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0855 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0847 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5088 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0855 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0847 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5088 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3162 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0769 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0747 -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) 108.3307 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4043 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.3427 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.7302 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.9689 -DE/DX = 0.0 ! ! A6 A(4,1,12) 109.9779 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.3307 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.4043 -DE/DX = 0.0 ! ! A9 A(1,2,7) 111.3427 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.7302 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.9689 -DE/DX = 0.0 ! ! A12 A(6,2,7) 109.9779 -DE/DX = 0.0 ! ! A13 A(2,7,8) 124.8019 -DE/DX = 0.0 ! ! A14 A(2,7,9) 115.5122 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6774 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8623 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8246 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3127 -DE/DX = 0.0 ! ! A19 A(1,12,13) 124.8019 -DE/DX = 0.0 ! ! A20 A(1,12,14) 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(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -62.8169 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) 58.955 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 62.8169 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) -58.2281 -DE/DX = 0.0 ! ! D7 D(12,1,2,5) -58.955 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) 58.2281 -DE/DX = 0.0 ! ! D9 D(12,1,2,7) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 114.6261 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -64.3041 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -125.2923 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 55.7775 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -6.8122 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) 174.2576 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) -114.6261 -DE/DX = 0.0 ! ! D17 D(1,2,7,9) 64.3041 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) 125.2923 -DE/DX = 0.0 ! ! D19 D(5,2,7,9) -55.7775 -DE/DX = 0.0 ! ! D20 D(6,2,7,8) 6.8122 -DE/DX = 0.0 ! ! D21 D(6,2,7,9) -174.2576 -DE/DX = 0.0 ! ! D22 D(2,7,8,10) 179.0888 -DE/DX = 0.0 ! ! D23 D(2,7,8,11) -1.1545 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.2001 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.9568 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) -179.0888 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) 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 -0.630610 0.621102 0.258743 2 6 0 0.418345 -0.507930 0.451903 3 1 0 -1.373118 0.535571 1.045937 4 1 0 -1.137812 0.483299 -0.690164 5 1 0 1.160852 -0.422399 -0.335291 6 1 0 0.925547 -0.370128 1.400809 7 6 0 -0.227099 -1.870943 0.405544 8 6 0 -0.288689 -2.707820 1.419527 9 1 0 -0.674891 -2.140329 -0.536108 10 1 0 -0.773053 -3.662199 1.337893 11 1 0 0.146727 -2.474686 2.373968 12 6 0 0.014833 1.984115 0.305101 13 6 0 0.076423 2.820992 -0.708882 14 1 0 0.462626 2.253500 1.246753 15 1 0 0.560787 3.775371 -0.627248 16 1 0 -0.358993 2.587858 -1.663323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553167 0.000000 3 H 1.085498 2.156642 0.000000 4 H 1.084743 2.169902 1.752754 0.000000 5 H 2.156642 1.085498 3.040805 2.496013 0.000000 6 H 2.169902 1.084743 2.496013 3.059078 1.752754 7 C 2.528766 1.508824 2.741308 2.751806 2.138580 8 C 3.542041 2.505137 3.440224 3.918553 3.225478 9 H 2.873890 2.199103 3.186036 2.668605 2.522214 10 H 4.419448 3.486233 4.250481 4.629387 4.127450 11 H 3.829143 2.763375 3.624258 4.448441 3.546889 12 C 1.508824 2.528766 2.138580 2.138128 2.741308 13 C 2.505137 3.542041 3.225478 2.634298 3.440224 14 H 2.199103 2.873890 2.522214 3.073543 3.186036 15 H 3.486233 4.419448 4.127450 3.704988 4.250481 16 H 2.763375 3.829143 3.546889 2.445969 3.624258 6 7 8 9 10 6 H 0.000000 7 C 2.138128 0.000000 8 C 2.634298 1.316176 0.000000 9 H 3.073543 1.076939 2.072610 0.000000 10 H 3.704988 2.091875 1.073365 2.416114 0.000000 11 H 2.445969 2.092593 1.074661 3.042269 1.824729 12 C 2.751806 3.863947 4.832011 4.265488 5.793814 13 C 3.918553 4.832011 5.935588 5.020859 6.851472 14 H 2.668605 4.265488 5.020859 4.876297 6.044064 15 H 4.629387 5.793814 6.851472 6.044064 7.807583 16 H 4.448441 4.917165 6.128060 4.870950 6.945643 11 12 13 14 15 11 H 0.000000 12 C 4.917165 0.000000 13 C 6.128060 1.316176 0.000000 14 H 4.870950 1.076939 2.072610 0.000000 15 H 6.945643 2.091875 1.073365 2.416114 0.000000 16 H 6.494985 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 -0.524477 0.564516 -0.096580 2 6 0 0.524477 -0.564516 0.096580 3 1 0 -1.266985 0.478985 0.690614 4 1 0 -1.031679 0.426713 -1.045487 5 1 0 1.266985 -0.478985 -0.690614 6 1 0 1.031679 -0.426713 1.045487 7 6 0 -0.120966 -1.927529 0.050222 8 6 0 -0.182556 -2.764406 1.064205 9 1 0 -0.568758 -2.196915 -0.891431 10 1 0 -0.666920 -3.718785 0.982571 11 1 0 0.252860 -2.531272 2.018646 12 6 0 0.120966 1.927529 -0.050222 13 6 0 0.182556 2.764406 -1.064205 14 1 0 0.568758 2.196915 0.891431 15 1 0 0.666920 3.718785 -0.982571 16 1 0 -0.252860 2.531272 -2.018646 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8983013 1.3639932 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 5.462846 0.234723 0.382627 0.391660 -0.049128 -0.043475 2 C 0.234723 5.462846 -0.049128 -0.043475 0.382627 0.391660 3 H 0.382627 -0.049128 0.501005 -0.022558 0.003368 -0.001042 4 H 0.391660 -0.043475 -0.022558 0.499209 -0.001042 0.002810 5 H -0.049128 0.382627 0.003368 -0.001042 0.501005 -0.022558 6 H -0.043475 0.391660 -0.001042 0.002810 -0.022558 0.499209 7 C -0.082152 0.273799 0.000962 -0.000101 -0.045537 -0.049618 8 C 0.000756 -0.080130 0.000921 0.000182 0.000956 0.001782 9 H -0.000138 -0.040138 0.000209 0.001402 -0.000554 0.002210 10 H -0.000070 0.002628 -0.000010 0.000000 -0.000059 0.000055 11 H 0.000056 -0.001949 0.000062 0.000003 0.000058 0.002262 12 C 0.273799 -0.082152 -0.045537 -0.049618 0.000962 -0.000101 13 C -0.080130 0.000756 0.000956 0.001782 0.000921 0.000182 14 H -0.040138 -0.000138 -0.000554 0.002210 0.000209 0.001402 15 H 0.002628 -0.000070 -0.000059 0.000055 -0.000010 0.000000 16 H -0.001949 0.000056 0.000058 0.002262 0.000062 0.000003 7 8 9 10 11 12 1 C -0.082152 0.000756 -0.000138 -0.000070 0.000056 0.273799 2 C 0.273799 -0.080130 -0.040138 0.002628 -0.001949 -0.082152 3 H 0.000962 0.000921 0.000209 -0.000010 0.000062 -0.045537 4 H -0.000101 0.000182 0.001402 0.000000 0.000003 -0.049618 5 H -0.045537 0.000956 -0.000554 -0.000059 0.000058 0.000962 6 H -0.049618 0.001782 0.002210 0.000055 0.002262 -0.000101 7 C 5.268918 0.544539 0.398249 -0.051146 -0.054800 0.004458 8 C 0.544539 5.195600 -0.040978 0.396011 0.399803 -0.000055 9 H 0.398249 -0.040978 0.459279 -0.002115 0.002309 -0.000032 10 H -0.051146 0.396011 -0.002115 0.466157 -0.021665 0.000001 11 H -0.054800 0.399803 0.002309 -0.021665 0.469523 -0.000001 12 C 0.004458 -0.000055 -0.000032 0.000001 -0.000001 5.268918 13 C -0.000055 0.000000 0.000002 0.000000 0.000000 0.544539 14 H -0.000032 0.000002 0.000000 0.000000 0.000000 0.398249 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051146 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054800 13 14 15 16 1 C -0.080130 -0.040138 0.002628 -0.001949 2 C 0.000756 -0.000138 -0.000070 0.000056 3 H 0.000956 -0.000554 -0.000059 0.000058 4 H 0.001782 0.002210 0.000055 0.002262 5 H 0.000921 0.000209 -0.000010 0.000062 6 H 0.000182 0.001402 0.000000 0.000003 7 C -0.000055 -0.000032 0.000001 -0.000001 8 C 0.000000 0.000002 0.000000 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 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 -0.451916 2 C -0.451916 3 H 0.228722 4 H 0.215218 5 H 0.228722 6 H 0.215218 7 C -0.207483 8 C -0.419389 9 H 0.220296 10 H 0.210213 11 H 0.204340 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 -0.007976 2 C -0.007976 7 C 0.012812 8 C -0.004837 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= -41.1257 YY= -39.3145 ZZ= -36.7468 XY= 2.0685 XZ= 1.5120 YZ= -0.1415 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0634 YY= -0.2522 ZZ= 2.3155 XY= 2.0685 XZ= 1.5120 YZ= -0.1415 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= -95.4297 YYYY= -966.8164 ZZZZ= -163.5423 XXXY= -24.5115 XXXZ= 3.1355 YYYX= 22.7848 YYYZ= 111.8188 ZZZX= 9.0043 ZZZY= 121.3184 XXYY= -193.4342 XXZZ= -44.5191 YYZZ= -183.1864 XXYZ= 47.9250 YYXZ= 2.0708 ZZXY= -10.7027 N-N= 2.130951840984D+02 E-N=-9.643653167627D+02 KE= 2.312827044296D+02 Symmetry AG KE= 1.171594909515D+02 Symmetry AU KE= 1.141232134781D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP64|FOpt|RHF|3-21G|C6H10|AMS111|25-Nov-20 13|0||# opt hf/3-21g geom=connectivity||Gaucheopp Hexadiene Optimisati on||0,1|C,-0.6306103654,0.6211015205,0.2587426656|C,0.4183445032,-0.50 79299679,0.4519025283|H,-1.3731177101,0.53557057,1.0459365632|H,-1.137 8123982,0.4832992762,-0.69016429|H,1.1608518479,-0.4223990174,-0.33529 13693|H,0.925546536,-0.3701277236,1.4008094839|C,-0.2270987183,-1.8709 430261,0.405544331|C,-0.2886889109,-2.7078204512,1.4195274711|H,-0.674 8914049,-2.140328778,-0.5361082442|H,-0.7730529936,-3.6621992889,1.337 8932686|H,0.1467273982,-2.4746864331,2.373968293|C,0.0148328561,1.9841 145787,0.3051008629|C,0.0764230487,2.8209920038,-0.7088822772|H,0.4626 255428,2.2535003306,1.2467534381|H,0.5607871314,3.7753708415,-0.627248 0746|H,-0.3589932604,2.5878579858,-1.6633230991||Version=EM64W-G09RevD .01|State=1-AG|HF=-231.6925352|RMSD=6.099e-009|RMSF=4.313e-005|Dipole= 0.,0.,0.|Quadrupole=-1.5340649,-0.1874821,1.721547,1.5379142,1.1241073 ,-0.1051709|PG=CI [X(C6H10)]||@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 1 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 25 11:24:33 2013.