Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4012. 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 10-Nov-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Antistructure4 .chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=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=1,75=-5/1,2,3; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.15814 1.15635 -2.71881 C 0.20851 0.63676 -1.26998 H 0.92647 0.78201 -3.36258 H -0.41035 2.05165 -2.86079 C -0.58023 0.90362 -4.04641 C -1.85413 0.44136 -4.03995 H -0.08616 1.09348 -4.97633 H -2.36459 0.2667 -4.96398 H -2.3495 0.25103 -3.11081 C 1.52461 0.70402 -0.47315 C 2.11141 -0.48359 -0.75916 H 1.8864 1.49349 0.15195 H 3.06376 -0.72553 -0.33561 H 1.62236 -1.17934 -1.40852 H -0.5262 1.18025 -0.71345 H -0.0963 -0.38869 -1.29105 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(1,5) 1.54 estimate D2E/DX2 ! ! R5 R(2,10) 1.54 estimate D2E/DX2 ! ! R6 R(2,15) 1.07 estimate D2E/DX2 ! ! R7 R(2,16) 1.07 estimate D2E/DX2 ! ! R8 R(5,6) 1.3552 estimate D2E/DX2 ! ! R9 R(5,7) 1.07 estimate D2E/DX2 ! ! R10 R(6,8) 1.07 estimate D2E/DX2 ! ! R11 R(6,9) 1.07 estimate D2E/DX2 ! ! R12 R(10,11) 1.3552 estimate D2E/DX2 ! ! R13 R(10,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.07 estimate D2E/DX2 ! ! R15 R(11,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.1201 estimate D2E/DX2 ! ! A2 A(2,1,4) 115.1201 estimate D2E/DX2 ! ! A3 A(2,1,5) 140.4754 estimate D2E/DX2 ! ! A4 A(3,1,4) 126.47 estimate D2E/DX2 ! ! A5 A(3,1,5) 76.5962 estimate D2E/DX2 ! ! A6 A(4,1,5) 76.5962 estimate D2E/DX2 ! ! A7 A(1,2,10) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,15) 107.1877 estimate D2E/DX2 ! ! A9 A(1,2,16) 107.1877 estimate D2E/DX2 ! ! A10 A(10,2,15) 107.1877 estimate D2E/DX2 ! ! A11 A(10,2,16) 107.1877 estimate D2E/DX2 ! ! A12 A(15,2,16) 107.5431 estimate D2E/DX2 ! ! A13 A(1,5,6) 120.17 estimate D2E/DX2 ! ! A14 A(1,5,7) 119.915 estimate D2E/DX2 ! ! A15 A(6,5,7) 119.915 estimate D2E/DX2 ! ! A16 A(5,6,8) 120.0 estimate D2E/DX2 ! ! A17 A(5,6,9) 120.0 estimate D2E/DX2 ! ! A18 A(8,6,9) 120.0 estimate D2E/DX2 ! ! A19 A(2,10,11) 102.86 estimate D2E/DX2 ! ! A20 A(2,10,12) 128.57 estimate D2E/DX2 ! ! A21 A(11,10,12) 128.57 estimate D2E/DX2 ! ! A22 A(10,11,13) 120.0 estimate D2E/DX2 ! ! A23 A(10,11,14) 120.0 estimate D2E/DX2 ! ! A24 A(13,11,14) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,10) 50.4459 estimate D2E/DX2 ! ! D2 D(3,1,2,15) 172.8409 estimate D2E/DX2 ! ! D3 D(3,1,2,16) -71.949 estimate D2E/DX2 ! ! D4 D(4,1,2,10) -110.4459 estimate D2E/DX2 ! ! D5 D(4,1,2,15) 11.949 estimate D2E/DX2 ! ! D6 D(4,1,2,16) 127.1591 estimate D2E/DX2 ! ! D7 D(5,1,2,10) 150.0 estimate D2E/DX2 ! ! D8 D(5,1,2,15) -87.6051 estimate D2E/DX2 ! ! D9 D(5,1,2,16) 27.6051 estimate D2E/DX2 ! ! D10 D(2,1,5,6) 30.0 estimate D2E/DX2 ! ! D11 D(2,1,5,7) -150.0 estimate D2E/DX2 ! ! D12 D(3,1,5,6) 143.3843 estimate D2E/DX2 ! ! D13 D(3,1,5,7) -36.6157 estimate D2E/DX2 ! ! D14 D(4,1,5,6) -83.3843 estimate D2E/DX2 ! ! D15 D(4,1,5,7) 96.6157 estimate D2E/DX2 ! ! D16 D(1,2,10,11) -90.0 estimate D2E/DX2 ! ! D17 D(1,2,10,12) 90.0 estimate D2E/DX2 ! ! D18 D(15,2,10,11) 147.6051 estimate D2E/DX2 ! ! D19 D(15,2,10,12) -32.3949 estimate D2E/DX2 ! ! D20 D(16,2,10,11) 32.3949 estimate D2E/DX2 ! ! D21 D(16,2,10,12) -147.6051 estimate D2E/DX2 ! ! D22 D(1,5,6,8) -179.9998 estimate D2E/DX2 ! ! D23 D(1,5,6,9) 0.0001 estimate D2E/DX2 ! ! D24 D(7,5,6,8) 0.0002 estimate D2E/DX2 ! ! D25 D(7,5,6,9) -179.9999 estimate D2E/DX2 ! ! D26 D(2,10,11,13) -179.9999 estimate D2E/DX2 ! ! D27 D(2,10,11,14) 0.0 estimate D2E/DX2 ! ! D28 D(12,10,11,13) 0.0001 estimate D2E/DX2 ! ! D29 D(12,10,11,14) 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 0.158144 1.156348 -2.718807 2 6 0 0.208506 0.636760 -1.269983 3 1 0 0.926469 0.782006 -3.362582 4 1 0 -0.410348 2.051645 -2.860787 5 6 0 -0.580225 0.903615 -4.046413 6 6 0 -1.854133 0.441356 -4.039949 7 1 0 -0.086162 1.093481 -4.976334 8 1 0 -2.364586 0.266703 -4.963981 9 1 0 -2.349495 0.251028 -3.110815 10 6 0 1.524612 0.704024 -0.473151 11 6 0 2.111409 -0.483594 -0.759157 12 1 0 1.886402 1.493494 0.151946 13 1 0 3.063762 -0.725532 -0.335612 14 1 0 1.622361 -1.179343 -1.408515 15 1 0 -0.526200 1.180246 -0.713449 16 1 0 -0.096305 -0.388690 -1.291055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.217102 0.000000 4 H 1.070000 2.217102 1.910723 0.000000 5 C 1.540000 2.898598 1.659078 1.659078 0.000000 6 C 2.511153 3.459101 2.882120 2.463325 1.355200 7 H 2.271577 3.745993 1.930449 2.344933 1.070000 8 H 3.492340 4.517009 3.696086 3.380604 2.105120 9 H 2.694723 3.175031 3.328252 2.658012 2.105120 10 C 2.667358 1.540000 2.951723 3.355735 4.151912 11 C 3.216346 2.266534 3.127883 4.147716 4.469373 12 H 3.367753 2.360341 3.712087 3.829250 4.904938 13 H 4.202821 3.298693 4.000405 5.114554 5.450028 14 H 3.052252 2.305733 2.854739 4.084150 4.018532 15 H 2.119047 1.070000 3.047417 2.320306 3.344860 16 H 2.119047 1.070000 2.589946 2.918547 3.081595 6 7 8 9 10 6 C 0.000000 7 H 2.104235 0.000000 8 H 1.070000 2.423825 0.000000 9 H 1.070000 3.051650 1.853294 0.000000 10 C 4.920057 4.798429 5.956900 4.708628 0.000000 11 C 5.229212 5.010096 6.186923 5.096041 1.355200 12 H 5.715819 5.509108 6.763773 5.489276 1.070000 13 H 6.266533 5.896365 7.202311 6.161069 2.105120 14 H 4.651572 4.562248 5.534269 4.551860 2.105120 15 H 3.657181 4.286414 4.720302 3.152017 2.119047 16 H 3.366802 3.972180 4.366352 2.966080 2.119047 11 12 13 14 15 11 C 0.000000 12 H 2.188518 0.000000 13 H 1.070000 2.558899 0.000000 14 H 1.070000 3.106253 1.853294 0.000000 15 H 3.118884 2.582185 4.081982 3.266051 0.000000 16 H 2.272866 3.091276 3.318486 1.895453 1.726267 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492802 0.113738 -0.602774 2 6 0 0.680518 0.644734 0.241598 3 1 0 -0.415847 -0.913508 -0.892159 4 1 0 -1.086894 0.865760 -1.078608 5 6 0 -1.931215 -0.411705 -0.440060 6 6 0 -2.707055 0.031550 0.578843 7 1 0 -2.319064 -1.128603 -1.133265 8 1 0 -3.706088 -0.335362 0.689332 9 1 0 -2.320587 0.748434 1.272831 10 6 0 2.129943 0.425809 -0.230457 11 6 0 2.456161 -0.760643 0.337416 12 1 0 2.731017 1.055073 -0.853063 13 1 0 3.428607 -1.178938 0.181602 14 1 0 1.741281 -1.279113 0.941599 15 1 0 0.539484 1.699765 0.350780 16 1 0 0.594793 0.205591 1.213557 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3053808 1.4902013 1.4685326 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8301295016 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722824. 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) = -231.525027896 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0011 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.19353 -11.18199 -11.16986 -11.16305 -11.15480 Alpha occ. eigenvalues -- -11.15215 -1.10396 -1.06345 -0.95737 -0.88367 Alpha occ. eigenvalues -- -0.77461 -0.73760 -0.67028 -0.63814 -0.60628 Alpha occ. eigenvalues -- -0.58329 -0.57151 -0.53893 -0.51105 -0.46955 Alpha occ. eigenvalues -- -0.38245 -0.35809 -0.32690 Alpha virt. eigenvalues -- 0.16243 0.18434 0.25398 0.29011 0.29477 Alpha virt. eigenvalues -- 0.31108 0.32158 0.35033 0.36538 0.37369 Alpha virt. eigenvalues -- 0.39015 0.41710 0.44261 0.49280 0.53002 Alpha virt. eigenvalues -- 0.54830 0.59354 0.89946 0.90896 0.93315 Alpha virt. eigenvalues -- 0.95447 0.98054 1.02016 1.02514 1.06520 Alpha virt. eigenvalues -- 1.07637 1.09384 1.10483 1.10875 1.13218 Alpha virt. eigenvalues -- 1.14866 1.25150 1.29303 1.31654 1.33134 Alpha virt. eigenvalues -- 1.33560 1.35986 1.38071 1.38764 1.42264 Alpha virt. eigenvalues -- 1.43937 1.45989 1.58406 1.66633 1.74389 Alpha virt. eigenvalues -- 1.76282 1.81308 2.04775 2.09541 2.12204 Alpha virt. eigenvalues -- 2.46236 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.560486 0.228380 0.378541 0.382330 0.235374 -0.119829 2 C 0.228380 5.440023 -0.045137 -0.040802 -0.011286 -0.000409 3 H 0.378541 -0.045137 0.534547 0.009047 -0.134686 0.016122 4 H 0.382330 -0.040802 0.009047 0.519736 -0.154347 -0.000720 5 C 0.235374 -0.011286 -0.134686 -0.154347 5.624209 0.469891 6 C -0.119829 -0.000409 0.016122 -0.000720 0.469891 5.288285 7 H -0.036344 0.001008 -0.017992 0.000183 0.411129 -0.043368 8 H 0.003035 0.000015 -0.000391 -0.000527 -0.051058 0.389197 9 H -0.003800 0.000418 0.000101 0.001246 -0.054678 0.405184 10 C -0.063488 0.310867 -0.003858 -0.000551 0.001425 -0.000056 11 C 0.000083 -0.175164 0.003210 0.000063 0.000010 -0.000003 12 H 0.000774 -0.018514 0.000077 0.000046 -0.000011 0.000000 13 H -0.000097 0.005506 -0.000025 0.000001 0.000001 0.000000 14 H 0.000787 -0.013506 0.000700 -0.000007 -0.000029 0.000002 15 H -0.047346 0.384023 0.002550 -0.001020 0.000461 0.000320 16 H -0.061543 0.398667 0.003505 0.004313 -0.003380 0.002008 7 8 9 10 11 12 1 C -0.036344 0.003035 -0.003800 -0.063488 0.000083 0.000774 2 C 0.001008 0.000015 0.000418 0.310867 -0.175164 -0.018514 3 H -0.017992 -0.000391 0.000101 -0.003858 0.003210 0.000077 4 H 0.000183 -0.000527 0.001246 -0.000551 0.000063 0.000046 5 C 0.411129 -0.051058 -0.054678 0.001425 0.000010 -0.000011 6 C -0.043368 0.389197 0.405184 -0.000056 -0.000003 0.000000 7 H 0.432966 -0.000074 0.001771 -0.000002 -0.000002 0.000000 8 H -0.000074 0.478153 -0.018978 0.000000 0.000000 0.000000 9 H 0.001771 -0.018978 0.461172 -0.000011 0.000001 0.000000 10 C -0.000002 0.000000 -0.000011 5.306685 0.506583 0.399722 11 C -0.000002 0.000000 0.000001 0.506583 5.281166 -0.025987 12 H 0.000000 0.000000 0.000000 0.399722 -0.025987 0.402902 13 H 0.000000 0.000000 0.000000 -0.050369 0.389311 -0.000656 14 H 0.000000 0.000000 0.000000 -0.058063 0.415930 0.001148 15 H -0.000032 -0.000003 0.000100 -0.052541 0.006502 -0.001145 16 H -0.000007 -0.000023 0.000593 -0.052590 -0.010848 0.001156 13 14 15 16 1 C -0.000097 0.000787 -0.047346 -0.061543 2 C 0.005506 -0.013506 0.384023 0.398667 3 H -0.000025 0.000700 0.002550 0.003505 4 H 0.000001 -0.000007 -0.001020 0.004313 5 C 0.000001 -0.000029 0.000461 -0.003380 6 C 0.000000 0.000002 0.000320 0.002008 7 H 0.000000 0.000000 -0.000032 -0.000007 8 H 0.000000 0.000000 -0.000003 -0.000023 9 H 0.000000 0.000000 0.000100 0.000593 10 C -0.050369 -0.058063 -0.052541 -0.052590 11 C 0.389311 0.415930 0.006502 -0.010848 12 H -0.000656 0.001148 -0.001145 0.001156 13 H 0.474660 -0.020536 -0.000125 0.000503 14 H -0.020536 0.458100 0.000677 -0.002051 15 H -0.000125 0.000677 0.517471 -0.023191 16 H 0.000503 -0.002051 -0.023191 0.512667 Mulliken charges: 1 1 C -0.457342 2 C -0.464088 3 H 0.253690 4 H 0.281009 5 C -0.333025 6 C -0.406624 7 H 0.250765 8 H 0.200652 9 H 0.206882 10 C -0.243752 11 C -0.390854 12 H 0.240489 13 H 0.201828 14 H 0.216848 15 H 0.213300 16 H 0.230221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.077356 2 C -0.020566 5 C -0.082260 6 C 0.000911 10 C -0.003263 11 C 0.027822 Electronic spatial extent (au): = 861.0084 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0838 Y= -0.0810 Z= -0.1121 Tot= 0.1617 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2331 YY= -37.9085 ZZ= -40.6906 XY= 1.4393 XZ= 0.0051 YZ= 0.2017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7110 YY= 1.0356 ZZ= -1.7465 XY= 1.4393 XZ= 0.0051 YZ= 0.2017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7510 YYY= 0.5910 ZZZ= 2.1459 XYY= 1.6190 XXY= -3.5606 XXZ= -6.4379 XZZ= -2.8443 YZZ= -0.1467 YYZ= -1.3865 XYZ= -7.0219 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -929.4159 YYYY= -124.7364 ZZZZ= -118.2454 XXXY= 16.5833 XXXZ= -23.1739 YYYX= 2.6761 YYYZ= 0.5937 ZZZX= -0.2262 ZZZY= 1.6254 XXYY= -176.0647 XXZZ= -181.7174 YYZZ= -37.9987 XXYZ= -0.9044 YYXZ= 2.6284 ZZXY= 1.8788 N-N= 2.138301295016D+02 E-N=-9.655881686065D+02 KE= 2.312629127080D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013324031 0.004316275 -0.044483564 2 6 -0.052990166 0.019332493 -0.003203741 3 1 0.070612175 0.041184180 0.037824296 4 1 0.053082570 0.057386815 0.030827431 5 6 -0.138057915 -0.096054428 0.011619009 6 6 0.043880205 0.015985574 -0.020810416 7 1 0.007903195 0.006280393 0.005604568 8 1 -0.008484405 0.000442270 0.000220912 9 1 -0.003247120 -0.003774682 -0.000636587 10 6 -0.000376929 -0.077225178 -0.063986223 11 6 0.026339964 0.047279610 0.039796557 12 1 -0.002917745 -0.000640888 -0.003874492 13 1 0.004193986 -0.008627456 -0.001816400 14 1 0.008062086 -0.003486415 0.002243477 15 1 -0.015300820 0.003201989 0.003578328 16 1 -0.006023112 -0.005600552 0.007096844 ------------------------------------------------------------------- Cartesian Forces: Max 0.138057915 RMS 0.037348323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.146097932 RMS 0.032783114 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 --- 0.02050 0.02158 0.02681 0.02681 0.02681 Eigenvalues --- 0.02681 0.03258 0.05195 0.10331 0.12674 Eigenvalues --- 0.13486 0.14320 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21190 0.22000 Eigenvalues --- 0.22000 0.22134 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=-1.92441376D-01 EMin= 2.36824076D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.472 Iteration 1 RMS(Cart)= 0.09876664 RMS(Int)= 0.00471969 Iteration 2 RMS(Cart)= 0.00602389 RMS(Int)= 0.00302958 Iteration 3 RMS(Cart)= 0.00002805 RMS(Int)= 0.00302956 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00302956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01155 0.00000 -0.01142 -0.01142 2.89876 R2 2.02201 0.01354 0.00000 0.01131 0.01131 2.03332 R3 2.02201 0.01572 0.00000 0.01314 0.01314 2.03515 R4 2.91018 0.06310 0.00000 0.06234 0.06234 2.97252 R5 2.91018 0.01400 0.00000 0.01384 0.01384 2.92401 R6 2.02201 0.01399 0.00000 0.01169 0.01169 2.03370 R7 2.02201 0.00694 0.00000 0.00580 0.00580 2.02781 R8 2.56096 -0.03464 0.00000 -0.02234 -0.02234 2.53862 R9 2.02201 -0.00011 0.00000 -0.00009 -0.00009 2.02192 R10 2.02201 0.00378 0.00000 0.00316 0.00316 2.02517 R11 2.02201 0.00162 0.00000 0.00136 0.00136 2.02336 R12 2.56096 -0.02259 0.00000 -0.01457 -0.01457 2.54639 R13 2.02201 -0.00372 0.00000 -0.00311 -0.00311 2.01890 R14 2.02201 0.00496 0.00000 0.00415 0.00415 2.02616 R15 2.02201 -0.00278 0.00000 -0.00232 -0.00232 2.01968 A1 2.00923 -0.02323 0.00000 -0.03029 -0.02631 1.98291 A2 2.00923 -0.01172 0.00000 -0.01470 -0.01116 1.99807 A3 2.45176 -0.14610 0.00000 -0.16341 -0.16409 2.28766 A4 2.20732 0.01947 0.00000 0.00600 -0.00850 2.19882 A5 1.33686 0.08883 0.00000 0.12229 0.12586 1.46272 A6 1.33686 0.07665 0.00000 0.10451 0.10831 1.44517 A7 2.09440 -0.04266 0.00000 -0.04873 -0.04861 2.04579 A8 1.87078 0.00744 0.00000 0.00634 0.00639 1.87717 A9 1.87078 0.01755 0.00000 0.02172 0.02179 1.89257 A10 1.87078 0.01738 0.00000 0.02053 0.02042 1.89120 A11 1.87078 0.01064 0.00000 0.01170 0.01186 1.88264 A12 1.87698 -0.00866 0.00000 -0.00956 -0.00977 1.86721 A13 2.09736 0.03969 0.00000 0.04541 0.04541 2.14277 A14 2.09291 -0.03104 0.00000 -0.03770 -0.03770 2.05521 A15 2.09291 -0.00865 0.00000 -0.00772 -0.00772 2.08519 A16 2.09440 0.00649 0.00000 0.00869 0.00869 2.10309 A17 2.09440 0.00087 0.00000 0.00117 0.00117 2.09556 A18 2.09440 -0.00736 0.00000 -0.00986 -0.00986 2.08454 A19 1.79525 0.10790 0.00000 0.12346 0.12346 1.91870 A20 2.24397 -0.05680 0.00000 -0.06555 -0.06555 2.17842 A21 2.24397 -0.05110 0.00000 -0.05791 -0.05791 2.18606 A22 2.09440 0.00552 0.00000 0.00739 0.00739 2.10179 A23 2.09440 0.00595 0.00000 0.00797 0.00797 2.10236 A24 2.09440 -0.01147 0.00000 -0.01536 -0.01536 2.07903 D1 0.88045 -0.02020 0.00000 -0.05390 -0.05505 0.82540 D2 3.01664 -0.02113 0.00000 -0.05595 -0.05697 2.95967 D3 -1.25575 -0.01894 0.00000 -0.05332 -0.05427 -1.31002 D4 -1.92765 0.01884 0.00000 0.05345 0.05411 -1.87354 D5 0.20855 0.01791 0.00000 0.05140 0.05218 0.26073 D6 2.21935 0.02009 0.00000 0.05404 0.05488 2.27422 D7 2.61799 0.00223 0.00000 0.00480 0.00497 2.62297 D8 -1.52900 0.00130 0.00000 0.00275 0.00305 -1.52595 D9 0.48180 0.00348 0.00000 0.00539 0.00575 0.48755 D10 0.52360 0.00106 0.00000 0.00065 0.00109 0.52469 D11 -2.61799 -0.00155 0.00000 -0.00537 -0.00489 -2.62289 D12 2.50253 0.03355 0.00000 0.05805 0.04842 2.55095 D13 -0.63906 0.03094 0.00000 0.05203 0.04244 -0.59662 D14 -1.45533 -0.03494 0.00000 -0.05994 -0.05082 -1.50615 D15 1.68626 -0.03755 0.00000 -0.06597 -0.05680 1.62946 D16 -1.57080 -0.00244 0.00000 -0.00401 -0.00409 -1.57489 D17 1.57080 -0.00301 0.00000 -0.00530 -0.00539 1.56541 D18 2.57619 0.00333 0.00000 0.00496 0.00509 2.58128 D19 -0.56540 0.00277 0.00000 0.00367 0.00379 -0.56160 D20 0.56540 -0.00033 0.00000 0.00029 0.00024 0.56564 D21 -2.57619 -0.00089 0.00000 -0.00101 -0.00105 -2.57724 D22 -3.14159 -0.00420 0.00000 -0.00925 -0.00928 3.13231 D23 0.00000 -0.00345 0.00000 -0.00762 -0.00765 -0.00765 D24 0.00000 -0.00159 0.00000 -0.00323 -0.00320 -0.00320 D25 -3.14159 -0.00084 0.00000 -0.00160 -0.00157 3.14002 D26 -3.14159 -0.00007 0.00000 -0.00020 -0.00020 3.14139 D27 0.00000 0.00012 0.00000 0.00022 0.00022 0.00022 D28 0.00000 0.00049 0.00000 0.00109 0.00110 0.00110 D29 3.14159 0.00068 0.00000 0.00151 0.00152 -3.14008 Item Value Threshold Converged? Maximum Force 0.146098 0.000450 NO RMS Force 0.032783 0.000300 NO Maximum Displacement 0.269140 0.001800 NO RMS Displacement 0.099330 0.001200 NO Predicted change in Energy=-8.004337D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212628 1.223228 -2.747193 2 6 0 0.160385 0.632498 -1.332506 3 1 0 1.044922 0.870747 -3.330966 4 1 0 -0.272507 2.179230 -2.849817 5 6 0 -0.617739 0.885133 -4.039664 6 6 0 -1.881833 0.432734 -3.994171 7 1 0 -0.144841 1.031571 -4.988201 8 1 0 -2.416875 0.221779 -4.898446 9 1 0 -2.363779 0.281393 -3.050106 10 6 0 1.474244 0.636024 -0.515214 11 6 0 2.154603 -0.506278 -0.734267 12 1 0 1.791709 1.429574 0.125781 13 1 0 3.094627 -0.679987 -0.248691 14 1 0 1.764784 -1.250914 -1.394442 15 1 0 -0.584024 1.178965 -0.779867 16 1 0 -0.182094 -0.382151 -1.400874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533959 0.000000 3 H 1.075987 2.198411 0.000000 4 H 1.076953 2.209526 1.918137 0.000000 5 C 1.572990 2.828075 1.807457 1.791538 0.000000 6 C 2.562538 3.360806 3.032753 2.636233 1.343379 7 H 2.277418 3.690058 2.046418 2.430248 1.069953 8 H 3.541902 4.418923 3.855151 3.553422 2.101055 9 H 2.759834 3.073244 3.470658 2.831134 2.095801 10 C 2.630250 1.547322 2.857949 3.298938 4.106117 11 C 3.288515 2.373101 3.141726 4.192657 4.532942 12 H 3.284822 2.328765 3.580374 3.698264 4.842808 13 H 4.262705 3.392204 4.013289 5.126262 5.531974 14 H 3.218773 2.474909 2.961380 4.246711 4.151664 15 H 2.122966 1.076188 3.042461 2.319971 3.273187 16 H 2.132047 1.073070 2.607792 2.944195 2.959563 6 7 8 9 10 6 C 0.000000 7 H 2.088981 0.000000 8 H 1.071674 2.413702 0.000000 9 H 1.070717 3.040175 1.850062 0.000000 10 C 4.838153 4.773416 5.875809 4.613227 0.000000 11 C 5.272716 5.074286 6.226465 5.138027 1.347489 12 H 5.609154 5.482832 6.664368 5.354686 1.068354 13 H 6.327078 5.990537 7.267052 6.210183 2.104414 14 H 4.784462 4.665995 5.650941 4.704702 2.101901 15 H 3.545832 4.233755 4.608497 3.021118 2.145063 16 H 3.205985 3.856023 4.194280 2.814251 2.136476 11 12 13 14 15 11 C 0.000000 12 H 2.149162 0.000000 13 H 1.072195 2.507603 0.000000 14 H 1.068771 3.081690 1.845856 0.000000 15 H 3.215929 2.554820 4.155758 3.434954 0.000000 16 H 2.433090 3.083654 3.486134 2.131929 1.727508 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.480408 0.054171 -0.704231 2 6 0 0.600135 0.660257 0.200267 3 1 0 -0.301671 -0.975974 -0.958398 4 1 0 -1.012172 0.771400 -1.306425 5 6 0 -1.933052 -0.455002 -0.380396 6 6 0 -2.682256 0.063771 0.606637 7 1 0 -2.330222 -1.244648 -0.983317 8 1 0 -3.671439 -0.305470 0.790110 9 1 0 -2.293723 0.853252 1.216718 10 6 0 2.075184 0.417578 -0.199159 11 6 0 2.528245 -0.711456 0.380276 12 1 0 2.645830 1.053188 -0.840832 13 1 0 3.535551 -1.039786 0.215544 14 1 0 1.888437 -1.291724 1.009724 15 1 0 0.430532 1.722186 0.241760 16 1 0 0.461784 0.281663 1.194755 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9706648 1.4882966 1.4748044 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9010260219 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Antistructure4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999417 0.033418 -0.000424 -0.006925 Ang= 3.91 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722834. 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) = -231.600580668 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012405136 -0.008895199 -0.061689193 2 6 -0.026544881 0.014065244 0.002803102 3 1 0.045645995 0.037152360 0.031153891 4 1 0.049003243 0.036218851 0.024092799 5 6 -0.086540208 -0.064776845 0.029151767 6 6 0.034836497 0.012542748 -0.011577048 7 1 0.007144972 0.005351257 0.002501260 8 1 -0.005895043 0.000174440 0.001180674 9 1 -0.003898198 -0.003302546 -0.000433370 10 6 -0.000205825 -0.058296216 -0.047770153 11 6 0.005559143 0.042441071 0.027400291 12 1 -0.001892242 0.001919053 -0.001478318 13 1 0.002204855 -0.005523114 -0.001691140 14 1 0.002774286 -0.003426403 0.000145314 15 1 -0.008038207 0.001445691 0.003340521 16 1 -0.001749250 -0.007090392 0.002869604 ------------------------------------------------------------------- Cartesian Forces: Max 0.086540208 RMS 0.027513357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110680623 RMS 0.022235273 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= -7.56D-02 DEPred=-8.00D-02 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 5.0454D-01 1.0370D+00 Trust test= 9.44D-01 RLast= 3.46D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.547 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.80836. Iteration 1 RMS(Cart)= 0.14420277 RMS(Int)= 0.01946027 Iteration 2 RMS(Cart)= 0.05229009 RMS(Int)= 0.01387405 Iteration 3 RMS(Cart)= 0.00168842 RMS(Int)= 0.01384811 Iteration 4 RMS(Cart)= 0.00013708 RMS(Int)= 0.01384805 Iteration 5 RMS(Cart)= 0.00000926 RMS(Int)= 0.01384805 Iteration 6 RMS(Cart)= 0.00000063 RMS(Int)= 0.01384805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89876 -0.00674 -0.02064 0.00000 -0.02064 2.87812 R2 2.03332 0.00623 0.02046 0.00000 0.02046 2.05378 R3 2.03515 0.00778 0.02376 0.00000 0.02376 2.05891 R4 2.97252 0.02233 0.11274 0.00000 0.11274 3.08526 R5 2.92401 -0.00524 0.02502 0.00000 0.02502 2.94904 R6 2.03370 0.00801 0.02115 0.00000 0.02115 2.05485 R7 2.02781 0.00708 0.01049 0.00000 0.01049 2.03830 R8 2.53862 -0.02710 -0.04040 0.00000 -0.04040 2.49822 R9 2.02192 0.00167 -0.00016 0.00000 -0.00016 2.02176 R10 2.02517 0.00191 0.00572 0.00000 0.00572 2.03089 R11 2.02336 0.00184 0.00245 0.00000 0.00245 2.02581 R12 2.54639 -0.02727 -0.02635 0.00000 -0.02635 2.52003 R13 2.01890 -0.00002 -0.00563 0.00000 -0.00563 2.01327 R14 2.02616 0.00206 0.00750 0.00000 0.00750 2.03366 R15 2.01968 0.00129 -0.00420 0.00000 -0.00420 2.01548 A1 1.98291 -0.01051 -0.04758 0.00000 -0.02429 1.95863 A2 1.99807 -0.00641 -0.02017 0.00000 0.00099 1.99906 A3 2.28766 -0.11068 -0.29674 0.00000 -0.28231 2.00535 A4 2.19882 -0.00092 -0.01537 0.00000 -0.08291 2.11591 A5 1.46272 0.06908 0.22760 0.00000 0.22713 1.68985 A6 1.44517 0.06423 0.19587 0.00000 0.19655 1.64172 A7 2.04579 -0.02686 -0.08790 0.00000 -0.08723 1.95856 A8 1.87717 0.00656 0.01155 0.00000 0.01185 1.88902 A9 1.89257 0.01072 0.03940 0.00000 0.03974 1.93230 A10 1.89120 0.00957 0.03693 0.00000 0.03633 1.92753 A11 1.88264 0.00599 0.02144 0.00000 0.02224 1.90488 A12 1.86721 -0.00470 -0.01768 0.00000 -0.01877 1.84844 A13 2.14277 0.02151 0.08211 0.00000 0.08209 2.22486 A14 2.05521 -0.01962 -0.06818 0.00000 -0.06820 1.98701 A15 2.08519 -0.00189 -0.01396 0.00000 -0.01399 2.07120 A16 2.10309 0.00415 0.01572 0.00000 0.01572 2.11880 A17 2.09556 0.00242 0.00211 0.00000 0.00211 2.09767 A18 2.08454 -0.00657 -0.01783 0.00000 -0.01783 2.06671 A19 1.91870 0.05749 0.22325 0.00000 0.22325 2.14195 A20 2.17842 -0.03166 -0.11853 0.00000 -0.11853 2.05989 A21 2.18606 -0.02583 -0.10472 0.00000 -0.10472 2.08134 A22 2.10179 0.00504 0.01337 0.00000 0.01337 2.11515 A23 2.10236 0.00173 0.01441 0.00000 0.01441 2.11677 A24 2.07903 -0.00677 -0.02778 0.00000 -0.02778 2.05126 D1 0.82540 -0.01852 -0.09954 0.00000 -0.10069 0.72472 D2 2.95967 -0.01932 -0.10302 0.00000 -0.10355 2.85612 D3 -1.31002 -0.01597 -0.09814 0.00000 -0.09834 -1.40836 D4 -1.87354 0.01712 0.09784 0.00000 0.09645 -1.77709 D5 0.26073 0.01632 0.09437 0.00000 0.09359 0.35432 D6 2.27422 0.01968 0.09924 0.00000 0.09880 2.37302 D7 2.62297 0.00114 0.00900 0.00000 0.00997 2.63294 D8 -1.52595 0.00034 0.00552 0.00000 0.00711 -1.51884 D9 0.48755 0.00369 0.01039 0.00000 0.01232 0.49986 D10 0.52469 0.00066 0.00197 0.00000 0.00391 0.52859 D11 -2.62289 -0.00120 -0.00885 0.00000 -0.00674 -2.62962 D12 2.55095 0.01584 0.08756 0.00000 0.04388 2.59484 D13 -0.59662 0.01398 0.07675 0.00000 0.03324 -0.56338 D14 -1.50615 -0.01690 -0.09189 0.00000 -0.05041 -1.55656 D15 1.62946 -0.01876 -0.10271 0.00000 -0.06106 1.56841 D16 -1.57489 -0.00132 -0.00740 0.00000 -0.00783 -1.58273 D17 1.56541 -0.00147 -0.00974 0.00000 -0.01016 1.55525 D18 2.58128 0.00126 0.00920 0.00000 0.00984 2.59112 D19 -0.56160 0.00112 0.00686 0.00000 0.00751 -0.55409 D20 0.56564 -0.00128 0.00044 0.00000 0.00022 0.56586 D21 -2.57724 -0.00143 -0.00189 0.00000 -0.00211 -2.57935 D22 3.13231 -0.00283 -0.01678 0.00000 -0.01691 3.11540 D23 -0.00765 -0.00254 -0.01384 0.00000 -0.01397 -0.02162 D24 -0.00320 -0.00088 -0.00579 0.00000 -0.00566 -0.00886 D25 3.14002 -0.00059 -0.00284 0.00000 -0.00272 3.13731 D26 3.14139 -0.00005 -0.00037 0.00000 -0.00037 3.14102 D27 0.00022 -0.00031 0.00040 0.00000 0.00039 0.00061 D28 0.00110 0.00010 0.00198 0.00000 0.00199 0.00309 D29 -3.14008 -0.00016 0.00274 0.00000 0.00275 -3.13733 Item Value Threshold Converged? Maximum Force 0.110681 0.000450 NO RMS Force 0.022235 0.000300 NO Maximum Displacement 0.493055 0.001800 NO RMS Displacement 0.175357 0.001200 NO Predicted change in Energy=-6.590507D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.315451 1.321686 -2.794958 2 6 0 0.080756 0.618186 -1.464680 3 1 0 1.244488 1.011252 -3.265788 4 1 0 -0.011593 2.360637 -2.821257 5 6 0 -0.679148 0.856681 -4.003298 6 6 0 -1.923753 0.423389 -3.898871 7 1 0 -0.244374 0.939186 -4.977351 8 1 0 -2.500957 0.163740 -4.767432 9 1 0 -2.382057 0.327612 -2.934507 10 6 0 1.385656 0.511160 -0.615481 11 6 0 2.213666 -0.531202 -0.694360 12 1 0 1.617152 1.310757 0.049412 13 1 0 3.107682 -0.579215 -0.097232 14 1 0 2.015534 -1.347360 -1.351746 15 1 0 -0.683120 1.167411 -0.919486 16 1 0 -0.321175 -0.370374 -1.621609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523034 0.000000 3 H 1.086812 2.180084 0.000000 4 H 1.089527 2.210196 1.896362 0.000000 5 C 1.632649 2.660623 2.065959 2.026014 0.000000 6 C 2.653224 3.159318 3.283920 2.927547 1.322002 7 H 2.285290 3.542261 2.269659 2.592962 1.069867 8 H 3.628174 4.216626 4.123296 3.848491 2.093575 9 H 2.878230 2.882754 3.705259 3.124918 2.078973 10 C 2.559768 1.560563 2.700769 3.199738 3.982474 11 C 3.383626 2.542398 3.151304 4.223530 4.609085 12 H 3.128095 2.265532 3.349497 3.463495 4.680131 13 H 4.322928 3.530717 4.005100 5.078673 5.626653 14 H 3.478067 2.760342 3.133866 4.474142 4.376052 15 H 2.130338 1.087378 3.040591 2.343388 3.099430 16 H 2.155251 1.078623 2.657728 2.998903 2.703008 6 7 8 9 10 6 C 0.000000 7 H 2.061426 0.000000 8 H 1.074700 2.395318 0.000000 9 H 1.072014 3.019424 1.844073 0.000000 10 C 4.662675 4.676122 5.697820 4.428005 0.000000 11 C 5.319621 5.152477 6.269013 5.184254 1.333545 12 H 5.377208 5.373238 6.440221 5.085667 1.065377 13 H 6.385375 6.112069 7.336183 6.245774 2.103063 14 H 5.014118 4.845667 5.860804 4.964823 2.095931 15 H 3.312020 4.087891 4.372479 2.766217 2.191556 16 H 2.895555 3.603034 3.864315 2.541283 2.168563 11 12 13 14 15 11 C 0.000000 12 H 2.074088 0.000000 13 H 1.076165 2.411468 0.000000 14 H 1.066548 3.031095 1.832113 0.000000 15 H 3.365611 2.500112 4.254055 3.713981 0.000000 16 H 2.703900 3.061963 3.758244 2.547064 1.728804 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.445729 -0.705438 -0.492084 2 6 0 0.445876 0.526768 -0.412441 3 1 0 -0.091969 -1.510696 0.146331 4 1 0 -0.851789 -0.906848 -1.482850 5 6 0 -1.913631 -0.537782 0.202681 6 6 0 -2.627853 0.568818 0.316745 7 1 0 -2.317989 -1.451417 0.585279 8 1 0 -3.599935 0.563072 0.775006 9 1 0 -2.244471 1.498505 -0.054625 10 6 0 1.962070 0.157789 -0.393326 11 6 0 2.638658 -0.052552 0.736420 12 1 0 2.467563 0.069576 -1.326987 13 1 0 3.684340 -0.306395 0.720762 14 1 0 2.164024 0.023344 1.688516 15 1 0 0.221079 1.164957 -1.263660 16 1 0 0.212797 1.110288 0.464260 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5862353 1.5071924 1.4955340 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.4060818455 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Antistructure4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.883297 0.468636 -0.005611 -0.011597 Ang= 55.91 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722680. 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) = -231.663447623 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.047231000 -0.024946880 -0.067181553 2 6 0.008611196 0.003383272 0.019018425 3 1 0.008698066 0.022604200 0.016174053 4 1 0.031824517 0.004787904 0.013081517 5 6 -0.000527705 -0.008608727 0.026676650 6 6 0.013609919 0.005288122 0.004339174 7 1 0.004425925 0.003342076 -0.002988781 8 1 -0.001102640 -0.000048574 0.002421607 9 1 -0.005146286 -0.002311649 -0.000518747 10 6 -0.005018484 -0.021771303 -0.014949632 11 6 -0.013068530 0.022893208 0.005412287 12 1 -0.000772592 0.007260054 0.002849455 13 1 -0.001265269 -0.000618112 -0.002298555 14 1 -0.000190087 -0.005691937 -0.002426750 15 1 0.003908400 -0.001457769 0.003442680 16 1 0.003244573 -0.004103886 -0.003051831 ------------------------------------------------------------------- Cartesian Forces: Max 0.067181553 RMS 0.016192559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028344348 RMS 0.008586635 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01228 0.01265 Eigenvalues --- 0.02681 0.02681 0.02681 0.02684 0.03916 Eigenvalues --- 0.04348 0.04426 0.05274 0.09184 0.09960 Eigenvalues --- 0.12576 0.12776 0.15875 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16036 0.21293 0.21929 Eigenvalues --- 0.22157 0.23115 0.28472 0.28523 0.31653 Eigenvalues --- 0.37188 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37892 Eigenvalues --- 0.53399 0.54044 RFO step: Lambda=-2.65745574D-02 EMin= 2.36759360D-03 Quartic linear search produced a step of 0.26768. Iteration 1 RMS(Cart)= 0.09035090 RMS(Int)= 0.00818499 Iteration 2 RMS(Cart)= 0.00986004 RMS(Int)= 0.00571289 Iteration 3 RMS(Cart)= 0.00006572 RMS(Int)= 0.00571268 Iteration 4 RMS(Cart)= 0.00000108 RMS(Int)= 0.00571268 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00571268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87812 0.00773 -0.00553 0.03649 0.03097 2.90908 R2 2.05378 -0.00603 0.00548 -0.02307 -0.01760 2.03618 R3 2.05891 -0.00530 0.00636 -0.02188 -0.01552 2.04338 R4 3.08526 -0.02834 0.03018 -0.13215 -0.10197 2.98329 R5 2.94904 -0.02334 0.00670 -0.08845 -0.08175 2.86729 R6 2.05485 -0.00176 0.00566 -0.01100 -0.00534 2.04951 R7 2.03830 0.00300 0.00281 0.00451 0.00732 2.04562 R8 2.49822 -0.00740 -0.01081 -0.00282 -0.01363 2.48459 R9 2.02176 0.00478 -0.00004 0.01372 0.01368 2.03543 R10 2.03089 -0.00135 0.00153 -0.00553 -0.00400 2.02689 R11 2.02581 0.00194 0.00066 0.00478 0.00543 2.03125 R12 2.52003 -0.02202 -0.00705 -0.03501 -0.04206 2.47797 R13 2.01327 0.00706 -0.00151 0.02199 0.02048 2.03375 R14 2.03366 -0.00230 0.00201 -0.00859 -0.00658 2.02708 R15 2.01548 0.00589 -0.00112 0.01748 0.01635 2.03184 A1 1.95863 0.00045 -0.00650 -0.01839 -0.02626 1.93237 A2 1.99906 -0.00390 0.00027 -0.05675 -0.05818 1.94088 A3 2.00535 -0.02670 -0.07557 0.02233 -0.04511 1.96025 A4 2.11591 -0.01056 -0.02219 -0.10925 -0.16898 1.94693 A5 1.68985 0.02088 0.06080 0.10169 0.15897 1.84882 A6 1.64172 0.02445 0.05261 0.13922 0.18893 1.83065 A7 1.95856 -0.00110 -0.02335 0.01779 -0.00545 1.95311 A8 1.88902 0.00422 0.00317 0.02974 0.03286 1.92187 A9 1.93230 -0.00149 0.01064 -0.02364 -0.01306 1.91925 A10 1.92753 -0.00396 0.00972 -0.04888 -0.03911 1.88842 A11 1.90488 0.00092 0.00595 -0.00514 0.00088 1.90576 A12 1.84844 0.00153 -0.00502 0.03033 0.02500 1.87344 A13 2.22486 -0.00486 0.02197 -0.04727 -0.02532 2.19954 A14 1.98701 -0.00130 -0.01826 0.01103 -0.00726 1.97975 A15 2.07120 0.00615 -0.00374 0.03610 0.03232 2.10353 A16 2.11880 -0.00049 0.00421 -0.00887 -0.00467 2.11413 A17 2.09767 0.00562 0.00056 0.03389 0.03445 2.13211 A18 2.06671 -0.00513 -0.00477 -0.02499 -0.02977 2.03694 A19 2.14195 0.00081 0.05976 -0.05712 0.00262 2.14457 A20 2.05989 -0.00373 -0.03173 0.01054 -0.02122 2.03867 A21 2.08134 0.00291 -0.02803 0.04654 0.01848 2.09982 A22 2.11515 0.00051 0.00358 -0.00353 0.00005 2.11520 A23 2.11677 0.00142 0.00386 0.00710 0.01095 2.12773 A24 2.05126 -0.00193 -0.00744 -0.00357 -0.01100 2.04025 D1 0.72472 -0.00939 -0.02695 -0.09753 -0.11999 0.60472 D2 2.85612 -0.01218 -0.02772 -0.12706 -0.15036 2.70576 D3 -1.40836 -0.00873 -0.02632 -0.08639 -0.10813 -1.51649 D4 -1.77709 0.01303 0.02582 0.18606 0.20699 -1.57010 D5 0.35432 0.01024 0.02505 0.15654 0.17662 0.53094 D6 2.37302 0.01370 0.02645 0.19721 0.21885 2.59187 D7 2.63294 0.00115 0.00267 0.03153 0.03459 2.66752 D8 -1.51884 -0.00164 0.00190 0.00200 0.00422 -1.51462 D9 0.49986 0.00182 0.00330 0.04267 0.04645 0.54631 D10 0.52859 -0.00120 0.00105 -0.02840 -0.02697 0.50162 D11 -2.62962 -0.00183 -0.00180 -0.03829 -0.03956 -2.66918 D12 2.59484 0.00137 0.01175 0.01898 0.01834 2.61317 D13 -0.56338 0.00074 0.00890 0.00909 0.00575 -0.55763 D14 -1.55656 -0.00153 -0.01349 -0.05035 -0.05206 -1.60863 D15 1.56841 -0.00216 -0.01634 -0.06024 -0.06465 1.50375 D16 -1.58273 0.00085 -0.00210 -0.00409 -0.00625 -1.58897 D17 1.55525 0.00043 -0.00272 -0.01693 -0.01959 1.53566 D18 2.59112 -0.00102 0.00263 -0.01995 -0.01733 2.57378 D19 -0.55409 -0.00144 0.00201 -0.03279 -0.03068 -0.58477 D20 0.56586 -0.00115 0.00006 -0.02583 -0.02587 0.53999 D21 -2.57935 -0.00156 -0.00056 -0.03867 -0.03921 -2.61856 D22 3.11540 -0.00050 -0.00453 -0.00094 -0.00557 3.10983 D23 -0.02162 -0.00075 -0.00374 -0.00759 -0.01143 -0.03305 D24 -0.00886 0.00022 -0.00152 0.00963 0.00822 -0.00064 D25 3.13731 -0.00002 -0.00073 0.00297 0.00235 3.13966 D26 3.14102 -0.00086 -0.00010 -0.02147 -0.02165 3.11937 D27 0.00061 -0.00104 0.00010 -0.02433 -0.02431 -0.02371 D28 0.00309 -0.00043 0.00053 -0.00840 -0.00778 -0.00469 D29 -3.13733 -0.00061 0.00074 -0.01126 -0.01044 3.13542 Item Value Threshold Converged? Maximum Force 0.028344 0.000450 NO RMS Force 0.008587 0.000300 NO Maximum Displacement 0.339292 0.001800 NO RMS Displacement 0.086941 0.001200 NO Predicted change in Energy=-1.836654D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.329337 1.313785 -2.854711 2 6 0 0.065615 0.595498 -1.518923 3 1 0 1.319654 1.092818 -3.217277 4 1 0 0.167952 2.379166 -2.764414 5 6 0 -0.662175 0.848249 -3.991566 6 6 0 -1.887950 0.406536 -3.815408 7 1 0 -0.253657 0.947428 -4.983247 8 1 0 -2.505561 0.137073 -4.649902 9 1 0 -2.321233 0.295637 -2.837986 10 6 0 1.318202 0.506189 -0.667302 11 6 0 2.145647 -0.509555 -0.722710 12 1 0 1.518198 1.334436 -0.009848 13 1 0 3.034429 -0.535465 -0.122674 14 1 0 1.968241 -1.352684 -1.365921 15 1 0 -0.691662 1.126869 -0.952853 16 1 0 -0.310829 -0.402435 -1.703903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539421 0.000000 3 H 1.077501 2.168951 0.000000 4 H 1.081312 2.177888 1.784992 0.000000 5 C 1.578689 2.589889 2.141724 2.130427 0.000000 6 C 2.581163 3.020922 3.334286 3.036872 1.314788 7 H 2.237133 3.496760 2.369619 2.674107 1.077105 8 H 3.555842 4.077270 4.195013 3.966071 2.082607 9 H 2.839442 2.743518 3.746387 3.246929 2.094899 10 C 2.532750 1.517303 2.616584 3.037926 3.884537 11 C 3.342002 2.486288 3.077779 4.052720 4.518065 12 H 3.083352 2.221111 3.222639 3.240719 4.565576 13 H 4.266295 3.470223 3.894654 4.867294 5.527013 14 H 3.465914 2.727418 3.135070 4.373046 4.319399 15 H 2.166666 1.084555 3.028889 2.364094 3.051602 16 H 2.163234 1.082496 2.680403 3.015165 2.630790 6 7 8 9 10 6 C 0.000000 7 H 2.080222 0.000000 8 H 1.072583 2.416375 0.000000 9 H 1.074889 3.049893 1.828157 0.000000 10 C 4.494431 4.614413 5.533400 4.242840 0.000000 11 C 5.164678 5.102120 6.121658 5.007569 1.311286 12 H 5.190870 5.293765 6.257349 4.880441 1.076214 13 H 6.225228 6.052739 7.186070 6.061912 2.080168 14 H 4.895411 4.828291 5.746200 4.825301 2.089505 15 H 3.184997 4.058093 4.235339 2.626819 2.122813 16 H 2.756846 3.546758 3.713062 2.411467 2.133982 11 12 13 14 15 11 C 0.000000 12 H 2.074167 0.000000 13 H 1.072683 2.410024 0.000000 14 H 1.075202 3.043368 1.830374 0.000000 15 H 3.283469 2.411602 4.163689 3.659766 0.000000 16 H 2.647355 3.038402 3.702531 2.492261 1.745817 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464667 -0.827136 -0.305254 2 6 0 0.414515 0.425006 -0.475531 3 1 0 -0.007125 -1.524194 0.377222 4 1 0 -0.678099 -1.287931 -1.259900 5 6 0 -1.879758 -0.487263 0.306517 6 6 0 -2.527677 0.648865 0.172047 7 1 0 -2.318425 -1.305947 0.851936 8 1 0 -3.502012 0.785488 0.599176 9 1 0 -2.114309 1.483176 -0.365017 10 6 0 1.893314 0.090967 -0.414043 11 6 0 2.581281 0.108998 0.702133 12 1 0 2.367724 -0.183942 -1.340108 13 1 0 3.621707 -0.151618 0.717730 14 1 0 2.134825 0.384931 1.640534 15 1 0 0.212924 0.895055 -1.431917 16 1 0 0.180746 1.148356 0.295127 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5577970 1.5971141 1.5673916 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5030567026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Antistructure4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994480 0.104923 -0.000569 0.000572 Ang= 12.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722764. 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) = -231.682807156 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030501128 -0.015037560 -0.027653618 2 6 0.002090939 0.000783051 0.011183465 3 1 0.004453410 0.003954213 0.003375529 4 1 0.009182647 0.003278642 0.002918111 5 6 0.016408055 0.009174080 0.015207422 6 6 0.001419148 -0.000133957 0.001024793 7 1 -0.002539527 0.000165626 -0.000009614 8 1 -0.001099488 -0.000810132 0.000144420 9 1 -0.000667067 0.000086938 -0.001524457 10 6 -0.005897762 0.003619682 -0.002545786 11 6 0.005498909 -0.003076025 0.002867112 12 1 0.000712453 0.000067604 -0.001083028 13 1 0.001183007 -0.001727660 -0.000313549 14 1 0.000373304 0.000029444 0.000639540 15 1 -0.002435934 -0.000363405 -0.002461110 16 1 0.001819035 -0.000010541 -0.001769229 ------------------------------------------------------------------- Cartesian Forces: Max 0.030501128 RMS 0.007810402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021681995 RMS 0.003421154 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.94D-02 DEPred=-1.84D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.61D-01 DXNew= 8.4853D-01 1.6822D+00 Trust test= 1.05D+00 RLast= 5.61D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00238 0.01255 0.01292 Eigenvalues --- 0.02681 0.02681 0.02682 0.02686 0.04005 Eigenvalues --- 0.04145 0.04301 0.05309 0.08562 0.09331 Eigenvalues --- 0.12656 0.12902 0.15773 0.15988 0.15999 Eigenvalues --- 0.16000 0.16035 0.16204 0.19900 0.21957 Eigenvalues --- 0.22466 0.23752 0.28406 0.29705 0.30761 Eigenvalues --- 0.37187 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37266 0.38271 Eigenvalues --- 0.53746 0.56080 RFO step: Lambda=-6.00679119D-03 EMin= 2.35059090D-03 Quartic linear search produced a step of 0.27831. Iteration 1 RMS(Cart)= 0.10723931 RMS(Int)= 0.00711463 Iteration 2 RMS(Cart)= 0.00798931 RMS(Int)= 0.00180360 Iteration 3 RMS(Cart)= 0.00008354 RMS(Int)= 0.00180237 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00180237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90908 0.00540 0.00862 0.01876 0.02737 2.93646 R2 2.03618 0.00215 -0.00490 0.00924 0.00434 2.04052 R3 2.04338 0.00210 -0.00432 0.00873 0.00441 2.04780 R4 2.98329 -0.02168 -0.02838 -0.07836 -0.10673 2.87656 R5 2.86729 0.00136 -0.02275 0.01812 -0.00464 2.86265 R6 2.04951 0.00024 -0.00149 0.00118 -0.00031 2.04920 R7 2.04562 -0.00032 0.00204 -0.00238 -0.00034 2.04528 R8 2.48459 0.00056 -0.00379 0.00412 0.00032 2.48491 R9 2.03543 -0.00094 0.00381 -0.00508 -0.00127 2.03416 R10 2.02689 0.00072 -0.00111 0.00285 0.00174 2.02863 R11 2.03125 -0.00113 0.00151 -0.00454 -0.00303 2.02822 R12 2.47797 0.00802 -0.01171 0.02483 0.01312 2.49109 R13 2.03375 -0.00048 0.00570 -0.00444 0.00126 2.03501 R14 2.02708 0.00085 -0.00183 0.00361 0.00178 2.02885 R15 2.03184 -0.00047 0.00455 -0.00388 0.00067 2.03251 A1 1.93237 -0.00275 -0.00731 -0.02311 -0.03519 1.89717 A2 1.94088 -0.00250 -0.01619 -0.01722 -0.03791 1.90297 A3 1.96025 0.00395 -0.01255 0.05732 0.04487 2.00512 A4 1.94693 -0.00276 -0.04703 -0.04639 -0.10456 1.84237 A5 1.84882 0.00249 0.04424 0.02227 0.06615 1.91497 A6 1.83065 0.00209 0.05258 0.01111 0.06362 1.89428 A7 1.95311 -0.00024 -0.00152 0.00152 0.00005 1.95316 A8 1.92187 -0.00189 0.00914 -0.02947 -0.02039 1.90148 A9 1.91925 -0.00059 -0.00363 -0.00781 -0.01152 1.90773 A10 1.88842 0.00172 -0.01088 0.02703 0.01615 1.90457 A11 1.90576 0.00070 0.00025 0.01173 0.01192 1.91768 A12 1.87344 0.00038 0.00696 -0.00243 0.00417 1.87761 A13 2.19954 -0.00052 -0.00705 0.00023 -0.00683 2.19271 A14 1.97975 0.00241 -0.00202 0.01965 0.01762 1.99738 A15 2.10353 -0.00189 0.00900 -0.01975 -0.01076 2.09276 A16 2.11413 0.00070 -0.00130 0.00586 0.00456 2.11869 A17 2.13211 0.00084 0.00959 0.00036 0.00995 2.14206 A18 2.03694 -0.00153 -0.00829 -0.00622 -0.01451 2.02243 A19 2.14457 0.00490 0.00073 0.02432 0.02504 2.16960 A20 2.03867 -0.00224 -0.00590 -0.00709 -0.01300 2.02567 A21 2.09982 -0.00267 0.00514 -0.01721 -0.01207 2.08774 A22 2.11520 0.00228 0.00001 0.01677 0.01678 2.13198 A23 2.12773 -0.00062 0.00305 -0.00640 -0.00336 2.12437 A24 2.04025 -0.00166 -0.00306 -0.01038 -0.01345 2.02681 D1 0.60472 -0.00280 -0.03340 0.08067 0.05024 0.65496 D2 2.70576 -0.00207 -0.04185 0.09579 0.05680 2.76256 D3 -1.51649 -0.00311 -0.03009 0.07017 0.04307 -1.47342 D4 -1.57010 0.00461 0.05761 0.17023 0.22486 -1.34524 D5 0.53094 0.00534 0.04916 0.18534 0.23142 0.76236 D6 2.59187 0.00429 0.06091 0.15972 0.21769 2.80957 D7 2.66752 0.00107 0.00963 0.13052 0.14023 2.80775 D8 -1.51462 0.00180 0.00117 0.14563 0.14679 -1.36783 D9 0.54631 0.00075 0.01293 0.12001 0.13306 0.67937 D10 0.50162 -0.00043 -0.00751 -0.04122 -0.04878 0.45284 D11 -2.66918 -0.00045 -0.01101 -0.03668 -0.04771 -2.71689 D12 2.61317 0.00011 0.00510 -0.02187 -0.01707 2.59611 D13 -0.55763 0.00008 0.00160 -0.01734 -0.01599 -0.57362 D14 -1.60863 -0.00091 -0.01449 -0.05922 -0.07342 -1.68205 D15 1.50375 -0.00094 -0.01799 -0.05469 -0.07235 1.43140 D16 -1.58897 -0.00101 -0.00174 -0.09187 -0.09361 -1.68258 D17 1.53566 -0.00109 -0.00545 -0.09073 -0.09615 1.43951 D18 2.57378 0.00035 -0.00482 -0.07421 -0.07899 2.49479 D19 -0.58477 0.00027 -0.00854 -0.07307 -0.08153 -0.66630 D20 0.53999 -0.00144 -0.00720 -0.09262 -0.09991 0.44008 D21 -2.61856 -0.00151 -0.01091 -0.09149 -0.10245 -2.72102 D22 3.10983 0.00035 -0.00155 0.01418 0.01260 3.12243 D23 -0.03305 0.00035 -0.00318 0.01626 0.01305 -0.02001 D24 -0.00064 0.00032 0.00229 0.00872 0.01103 0.01039 D25 3.13966 0.00031 0.00065 0.01080 0.01148 -3.13205 D26 3.11937 -0.00008 -0.00603 0.00425 -0.00180 3.11756 D27 -0.02371 -0.00026 -0.00677 -0.00170 -0.00849 -0.03220 D28 -0.00469 -0.00001 -0.00217 0.00295 0.00081 -0.00388 D29 3.13542 -0.00019 -0.00291 -0.00299 -0.00588 3.12954 Item Value Threshold Converged? Maximum Force 0.021682 0.000450 NO RMS Force 0.003421 0.000300 NO Maximum Displacement 0.326200 0.001800 NO RMS Displacement 0.110432 0.001200 NO Predicted change in Energy=-4.884544D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.306225 1.239346 -2.908089 2 6 0 0.075040 0.502592 -1.559618 3 1 0 1.307465 1.026333 -3.251752 4 1 0 0.279490 2.308836 -2.735552 5 6 0 -0.695564 0.900675 -4.003002 6 6 0 -1.926042 0.478306 -3.811580 7 1 0 -0.331908 1.058572 -5.003768 8 1 0 -2.582317 0.275447 -4.636542 9 1 0 -2.337773 0.314085 -2.834107 10 6 0 1.317067 0.508053 -0.692375 11 6 0 2.186973 -0.480683 -0.634105 12 1 0 1.483233 1.398186 -0.109519 13 1 0 3.068160 -0.431150 -0.022776 14 1 0 2.048899 -1.389010 -1.193303 15 1 0 -0.733071 0.990439 -1.025890 16 1 0 -0.231669 -0.516479 -1.756665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553906 0.000000 3 H 1.079797 2.157891 0.000000 4 H 1.083648 2.164980 1.722791 0.000000 5 C 1.522207 2.592765 2.142963 2.130745 0.000000 6 C 2.525568 3.012682 3.327057 3.061543 1.314958 7 H 2.198127 3.512391 2.399613 2.661159 1.076433 8 H 3.501475 4.071929 4.196651 3.992288 2.086173 9 H 2.802197 2.735238 3.737578 3.292235 2.099347 10 C 2.542829 1.514850 2.611345 2.914440 3.894238 11 C 3.415657 2.506724 3.145904 3.979446 4.643990 12 H 3.040159 2.210855 3.169038 3.028916 4.489308 13 H 4.329419 3.491779 3.956083 4.758504 5.637515 14 H 3.589659 2.758344 3.258960 4.379886 4.546333 15 H 2.164431 1.084391 3.019857 2.384616 2.978701 16 H 2.167493 1.082314 2.642818 3.033464 2.696211 6 7 8 9 10 6 C 0.000000 7 H 2.073472 0.000000 8 H 1.073504 2.410909 0.000000 9 H 1.073287 3.047161 1.819359 0.000000 10 C 4.499787 4.648688 5.551194 4.240577 0.000000 11 C 5.285158 5.273331 6.271950 5.093623 1.318230 12 H 5.116111 5.231037 6.187340 4.816507 1.076880 13 H 6.334366 6.212086 7.328983 6.138654 2.096853 14 H 5.112964 5.116497 6.006203 4.983539 2.094123 15 H 3.073357 3.998635 4.119190 2.510413 2.132368 16 H 2.843091 3.610333 3.800839 2.507267 2.140318 11 12 13 14 15 11 C 0.000000 12 H 2.073786 0.000000 13 H 1.073623 2.421981 0.000000 14 H 1.075558 3.043522 1.823875 0.000000 15 H 3.293076 2.432693 4.180492 3.664582 0.000000 16 H 2.666693 3.052855 3.728609 2.505929 1.748209 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505750 -0.785534 -0.258504 2 6 0 0.409516 0.465868 -0.362933 3 1 0 -0.022652 -1.516042 0.373110 4 1 0 -0.581863 -1.250111 -1.234551 5 6 0 -1.911202 -0.509951 0.257124 6 6 0 -2.553014 0.633466 0.158195 7 1 0 -2.392923 -1.358177 0.712280 8 1 0 -3.552856 0.747652 0.531946 9 1 0 -2.119777 1.504866 -0.294480 10 6 0 1.875791 0.090218 -0.423739 11 6 0 2.681965 0.071804 0.619081 12 1 0 2.252005 -0.192463 -1.392358 13 1 0 3.711801 -0.221211 0.540040 14 1 0 2.344838 0.357900 1.599549 15 1 0 0.147401 1.020142 -1.257349 16 1 0 0.230186 1.112211 0.486470 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3886076 1.5641415 1.5183151 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4067771954 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Antistructure4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999767 -0.020999 -0.004788 0.001333 Ang= -2.47 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722751. 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) = -231.687539589 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000765666 -0.000672256 0.000459433 2 6 -0.001046592 -0.000021907 0.000631452 3 1 0.001493649 -0.004035394 -0.002539134 4 1 -0.000191063 0.003127263 0.000744858 5 6 0.004426091 0.002911491 0.004901178 6 6 -0.001914087 -0.001495049 -0.001615257 7 1 -0.001540304 -0.000125425 -0.000199603 8 1 -0.000034839 0.000151554 -0.000108728 9 1 0.000442142 -0.000123562 0.000138225 10 6 0.001023975 0.000697296 -0.000432430 11 6 -0.002375187 0.000417305 0.000001857 12 1 0.000643694 0.000119205 -0.001040271 13 1 -0.000383068 0.000600864 0.000072859 14 1 -0.000007450 0.000469406 0.000024732 15 1 -0.001176199 -0.001133438 0.000014800 16 1 0.001404905 -0.000887352 -0.001053971 ------------------------------------------------------------------- Cartesian Forces: Max 0.004901178 RMS 0.001565851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003442191 RMS 0.001140147 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.73D-03 DEPred=-4.88D-03 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 5.71D-01 DXNew= 1.4270D+00 1.7117D+00 Trust test= 9.69D-01 RLast= 5.71D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00216 0.00237 0.00240 0.01255 0.01275 Eigenvalues --- 0.02681 0.02682 0.02686 0.02692 0.03653 Eigenvalues --- 0.04021 0.05192 0.05387 0.08103 0.09267 Eigenvalues --- 0.12813 0.13200 0.15793 0.15988 0.15999 Eigenvalues --- 0.16011 0.16132 0.16154 0.19965 0.21996 Eigenvalues --- 0.22295 0.23830 0.27657 0.29332 0.30344 Eigenvalues --- 0.37200 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37243 0.37387 0.38223 Eigenvalues --- 0.53734 0.56806 RFO step: Lambda=-2.58687326D-03 EMin= 2.15699742D-03 Quartic linear search produced a step of 0.17216. Iteration 1 RMS(Cart)= 0.13400196 RMS(Int)= 0.00545207 Iteration 2 RMS(Cart)= 0.00793558 RMS(Int)= 0.00016610 Iteration 3 RMS(Cart)= 0.00002682 RMS(Int)= 0.00016522 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93646 -0.00138 0.00471 -0.00714 -0.00243 2.93403 R2 2.04052 0.00299 0.00075 0.00838 0.00912 2.04964 R3 2.04780 0.00321 0.00076 0.00907 0.00983 2.05763 R4 2.87656 -0.00344 -0.01838 -0.00452 -0.02289 2.85366 R5 2.86265 -0.00168 -0.00080 -0.00633 -0.00712 2.85553 R6 2.04920 0.00037 -0.00005 0.00140 0.00135 2.05055 R7 2.04528 0.00063 -0.00006 0.00209 0.00203 2.04731 R8 2.48491 0.00165 0.00006 0.00235 0.00240 2.48731 R9 2.03416 -0.00035 -0.00022 -0.00080 -0.00102 2.03315 R10 2.02863 0.00008 0.00030 0.00016 0.00046 2.02909 R11 2.02822 -0.00002 -0.00052 0.00023 -0.00029 2.02793 R12 2.49109 -0.00294 0.00226 -0.00753 -0.00527 2.48582 R13 2.03501 -0.00037 0.00022 -0.00105 -0.00083 2.03417 R14 2.02885 -0.00025 0.00031 -0.00075 -0.00044 2.02841 R15 2.03251 -0.00041 0.00012 -0.00112 -0.00100 2.03151 A1 1.89717 0.00059 -0.00606 0.00482 -0.00185 1.89532 A2 1.90297 -0.00012 -0.00653 0.00027 -0.00681 1.89616 A3 2.00512 -0.00063 0.00773 -0.01723 -0.00966 1.99546 A4 1.84237 0.00105 -0.01800 0.02803 0.00928 1.85165 A5 1.91497 -0.00071 0.01139 -0.00914 0.00226 1.91723 A6 1.89428 -0.00003 0.01095 -0.00277 0.00822 1.90249 A7 1.95316 -0.00277 0.00001 -0.01635 -0.01634 1.93682 A8 1.90148 0.00095 -0.00351 0.00561 0.00207 1.90355 A9 1.90773 0.00039 -0.00198 0.00187 -0.00010 1.90763 A10 1.90457 0.00053 0.00278 -0.00114 0.00159 1.90616 A11 1.91768 0.00127 0.00205 0.00700 0.00902 1.92670 A12 1.87761 -0.00027 0.00072 0.00377 0.00441 1.88201 A13 2.19271 0.00163 -0.00118 0.00941 0.00822 2.20092 A14 1.99738 0.00067 0.00303 0.00341 0.00642 2.00380 A15 2.09276 -0.00229 -0.00185 -0.01253 -0.01441 2.07836 A16 2.11869 0.00016 0.00078 0.00095 0.00174 2.12043 A17 2.14206 -0.00049 0.00171 -0.00354 -0.00183 2.14023 A18 2.02243 0.00033 -0.00250 0.00259 0.00009 2.02252 A19 2.16960 -0.00050 0.00431 -0.00069 0.00361 2.17322 A20 2.02567 0.00035 -0.00224 0.00074 -0.00150 2.02418 A21 2.08774 0.00014 -0.00208 -0.00012 -0.00220 2.08554 A22 2.13198 -0.00080 0.00289 -0.00609 -0.00321 2.12877 A23 2.12437 0.00023 -0.00058 0.00197 0.00139 2.12576 A24 2.02681 0.00057 -0.00232 0.00416 0.00184 2.02865 D1 0.65496 0.00191 0.00865 0.19347 0.20240 0.85735 D2 2.76256 0.00143 0.00978 0.18536 0.19542 2.95797 D3 -1.47342 0.00187 0.00741 0.19416 0.20185 -1.27157 D4 -1.34524 0.00042 0.03871 0.15757 0.19601 -1.14923 D5 0.76236 -0.00006 0.03984 0.14947 0.18903 0.95139 D6 2.80957 0.00038 0.03748 0.15827 0.19547 3.00504 D7 2.80775 0.00098 0.02414 0.17300 0.19714 3.00489 D8 -1.36783 0.00050 0.02527 0.16489 0.19015 -1.17768 D9 0.67937 0.00094 0.02291 0.17369 0.19659 0.87597 D10 0.45284 -0.00072 -0.00840 -0.10882 -0.11728 0.33556 D11 -2.71689 -0.00056 -0.00821 -0.09691 -0.10512 -2.82201 D12 2.59611 -0.00096 -0.00294 -0.12211 -0.12491 2.47120 D13 -0.57362 -0.00079 -0.00275 -0.11019 -0.11275 -0.68638 D14 -1.68205 -0.00011 -0.01264 -0.09518 -0.10799 -1.79004 D15 1.43140 0.00005 -0.01246 -0.08326 -0.09583 1.33558 D16 -1.68258 -0.00050 -0.01612 -0.11140 -0.12750 -1.81008 D17 1.43951 -0.00056 -0.01655 -0.11557 -0.13210 1.30741 D18 2.49479 -0.00026 -0.01360 -0.10719 -0.12076 2.37403 D19 -0.66630 -0.00032 -0.01404 -0.11135 -0.12537 -0.79166 D20 0.44008 -0.00098 -0.01720 -0.11516 -0.13240 0.30768 D21 -2.72102 -0.00104 -0.01764 -0.11932 -0.13700 -2.85802 D22 3.12243 -0.00002 0.00217 0.00046 0.00259 3.12502 D23 -0.02001 -0.00011 0.00225 -0.00283 -0.00063 -0.02064 D24 0.01039 -0.00024 0.00190 -0.01231 -0.01037 0.00002 D25 -3.13205 -0.00033 0.00198 -0.01560 -0.01358 3.13755 D26 3.11756 -0.00002 -0.00031 -0.00202 -0.00233 3.11523 D27 -0.03220 0.00011 -0.00146 0.00314 0.00168 -0.03052 D28 -0.00388 0.00004 0.00014 0.00227 0.00241 -0.00147 D29 3.12954 0.00017 -0.00101 0.00744 0.00642 3.13596 Item Value Threshold Converged? Maximum Force 0.003442 0.000450 NO RMS Force 0.001140 0.000300 NO Maximum Displacement 0.353251 0.001800 NO RMS Displacement 0.134608 0.001200 NO Predicted change in Energy=-2.082746D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339049 1.184930 -2.955668 2 6 0 0.103183 0.410937 -1.630552 3 1 0 1.303476 0.895089 -3.358512 4 1 0 0.413374 2.247461 -2.729625 5 6 0 -0.734837 0.977623 -3.996906 6 6 0 -1.953830 0.532974 -3.775987 7 1 0 -0.447960 1.240804 -4.999895 8 1 0 -2.665534 0.427727 -4.573067 9 1 0 -2.298757 0.250930 -2.799724 10 6 0 1.305254 0.516833 -0.721062 11 6 0 2.183893 -0.443725 -0.532094 12 1 0 1.438064 1.461979 -0.223286 13 1 0 3.037303 -0.315815 0.106261 14 1 0 2.084817 -1.403377 -1.006370 15 1 0 -0.763462 0.826428 -1.126823 16 1 0 -0.109824 -0.627250 -1.855331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552620 0.000000 3 H 1.084625 2.158924 0.000000 4 H 1.088849 2.162638 1.736863 0.000000 5 C 1.510094 2.573527 2.137540 2.129995 0.000000 6 C 2.520965 2.974741 3.303854 3.104511 1.316230 7 H 2.191202 3.513532 2.425115 2.628570 1.075894 8 H 3.495261 4.040355 4.176914 4.023603 2.088525 9 H 2.802623 2.676169 3.701793 3.368487 2.099327 10 C 2.524553 1.511080 2.664437 2.797294 3.886573 11 C 3.453936 2.503280 3.249030 3.899534 4.748066 12 H 2.958124 2.206127 3.188906 2.819346 4.381359 13 H 4.348358 3.486222 4.059199 4.636555 5.721713 14 H 3.680597 2.758299 3.380238 4.369434 4.750043 15 H 2.165347 1.085103 3.042595 2.444024 2.874206 16 H 2.167077 1.083388 2.564077 3.049933 2.748200 6 7 8 9 10 6 C 0.000000 7 H 2.065580 0.000000 8 H 1.073749 2.400190 0.000000 9 H 1.073132 3.040732 1.819486 0.000000 10 C 4.467041 4.680417 5.532905 4.168985 0.000000 11 C 5.347665 5.452112 6.372270 5.071374 1.315441 12 H 4.998967 5.140233 6.068755 4.697713 1.076439 13 H 6.379944 6.375182 7.414264 6.102416 2.092309 14 H 5.266013 5.418015 6.216116 5.016829 2.091967 15 H 2.919103 3.907932 3.956443 2.342419 2.130745 16 H 2.904375 3.673179 3.876947 2.540572 2.144280 11 12 13 14 15 11 C 0.000000 12 H 2.069621 0.000000 13 H 1.073390 2.413859 0.000000 14 H 1.075028 3.040028 1.824271 0.000000 15 H 3.264029 2.463132 4.155842 3.619286 0.000000 16 H 2.654387 3.069919 3.721456 2.477813 1.752469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.511493 -0.807355 -0.131977 2 6 0 0.397156 0.444208 -0.268269 3 1 0 -0.080248 -1.468465 0.611913 4 1 0 -0.490859 -1.356474 -1.071996 5 6 0 -1.945759 -0.498926 0.225985 6 6 0 -2.549038 0.661833 0.080535 7 1 0 -2.501459 -1.331219 0.620997 8 1 0 -3.580638 0.795089 0.346955 9 1 0 -2.048696 1.529749 -0.304163 10 6 0 1.844914 0.045645 -0.437109 11 6 0 2.753409 0.117881 0.511471 12 1 0 2.117971 -0.340402 -1.404129 13 1 0 3.766671 -0.199048 0.353290 14 1 0 2.522674 0.501811 1.488735 15 1 0 0.081734 1.018744 -1.133062 16 1 0 0.277718 1.070497 0.607645 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1365066 1.5567677 1.4893544 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6891011134 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Antistructure4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999562 0.029300 -0.003463 0.002167 Ang= 3.39 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722806. 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) = -231.689690364 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001640637 0.000076712 0.005412328 2 6 0.000608874 0.001747727 -0.000497222 3 1 -0.000988311 -0.001922693 -0.000967675 4 1 0.000100241 -0.000174987 -0.000755662 5 6 -0.000907720 0.000881040 -0.000950095 6 6 -0.000866177 -0.001213723 -0.000431316 7 1 -0.000394423 0.000826160 -0.000400026 8 1 0.000458507 0.000159348 -0.000059705 9 1 -0.000109121 0.000116467 -0.000308852 10 6 -0.000554770 0.000968994 -0.000180187 11 6 0.000352194 -0.001535681 0.000241024 12 1 -0.000012696 0.000573266 -0.000664418 13 1 -0.000101609 0.000160892 0.000100998 14 1 -0.000019426 0.000143686 0.000018430 15 1 -0.000438677 -0.000651462 -0.000265750 16 1 0.001232475 -0.000155746 -0.000291873 ------------------------------------------------------------------- Cartesian Forces: Max 0.005412328 RMS 0.001071691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003048176 RMS 0.000786485 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 Update second derivatives using D2CorX and points 5 6 DE= -2.15D-03 DEPred=-2.08D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.23D-01 DXNew= 2.4000D+00 2.1683D+00 Trust test= 1.03D+00 RLast= 7.23D-01 DXMaxT set to 2.17D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00155 0.00237 0.00295 0.01254 0.01263 Eigenvalues --- 0.02681 0.02682 0.02685 0.02696 0.03734 Eigenvalues --- 0.04129 0.05140 0.05380 0.08223 0.09096 Eigenvalues --- 0.12722 0.13124 0.15762 0.15941 0.15996 Eigenvalues --- 0.16005 0.16065 0.16268 0.20880 0.21467 Eigenvalues --- 0.22092 0.25203 0.27817 0.29791 0.30354 Eigenvalues --- 0.37147 0.37210 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37255 0.37416 0.38397 Eigenvalues --- 0.53627 0.57438 RFO step: Lambda=-9.39751587D-04 EMin= 1.55128431D-03 Quartic linear search produced a step of 0.64715. Iteration 1 RMS(Cart)= 0.13342763 RMS(Int)= 0.00935403 Iteration 2 RMS(Cart)= 0.01310338 RMS(Int)= 0.00008397 Iteration 3 RMS(Cart)= 0.00011931 RMS(Int)= 0.00003721 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93403 -0.00210 -0.00157 -0.01065 -0.01223 2.92180 R2 2.04964 -0.00001 0.00590 -0.00322 0.00269 2.05233 R3 2.05763 -0.00032 0.00636 -0.00481 0.00155 2.05918 R4 2.85366 0.00267 -0.01481 0.02251 0.00769 2.86136 R5 2.85553 -0.00054 -0.00461 0.00021 -0.00440 2.85113 R6 2.05055 -0.00002 0.00087 -0.00065 0.00022 2.05077 R7 2.04731 -0.00003 0.00131 -0.00095 0.00037 2.04767 R8 2.48731 0.00066 0.00156 0.00144 0.00300 2.49031 R9 2.03315 0.00047 -0.00066 0.00210 0.00144 2.03459 R10 2.02909 -0.00028 0.00030 -0.00127 -0.00097 2.02812 R11 2.02793 -0.00028 -0.00019 -0.00111 -0.00130 2.02663 R12 2.48582 0.00111 -0.00341 0.00568 0.00227 2.48810 R13 2.03417 0.00019 -0.00054 0.00085 0.00031 2.03449 R14 2.02841 0.00000 -0.00028 0.00018 -0.00010 2.02831 R15 2.03151 -0.00013 -0.00065 -0.00033 -0.00097 2.03054 A1 1.89532 -0.00067 -0.00120 -0.00271 -0.00381 1.89151 A2 1.89616 -0.00043 -0.00441 0.00752 0.00312 1.89927 A3 1.99546 0.00305 -0.00625 0.02609 0.01984 2.01531 A4 1.85165 0.00089 0.00601 0.00058 0.00650 1.85815 A5 1.91723 -0.00160 0.00146 -0.01956 -0.01812 1.89911 A6 1.90249 -0.00136 0.00532 -0.01335 -0.00819 1.89431 A7 1.93682 -0.00048 -0.01058 0.00166 -0.00894 1.92788 A8 1.90355 0.00002 0.00134 -0.00090 0.00043 1.90398 A9 1.90763 0.00018 -0.00006 0.00071 0.00065 1.90828 A10 1.90616 0.00024 0.00103 0.00204 0.00303 1.90919 A11 1.92670 -0.00002 0.00584 -0.00626 -0.00045 1.92625 A12 1.88201 0.00007 0.00285 0.00283 0.00566 1.88767 A13 2.20092 0.00197 0.00532 0.01051 0.01581 2.21673 A14 2.00380 -0.00071 0.00415 -0.00646 -0.00232 2.00148 A15 2.07836 -0.00126 -0.00932 -0.00413 -0.01347 2.06489 A16 2.12043 -0.00067 0.00112 -0.00689 -0.00577 2.11465 A17 2.14023 0.00053 -0.00118 0.00540 0.00421 2.14444 A18 2.02252 0.00015 0.00006 0.00151 0.00157 2.02409 A19 2.17322 -0.00008 0.00234 -0.00319 -0.00085 2.17236 A20 2.02418 -0.00047 -0.00097 -0.00322 -0.00419 2.01999 A21 2.08554 0.00055 -0.00143 0.00645 0.00502 2.09056 A22 2.12877 -0.00024 -0.00208 -0.00081 -0.00289 2.12588 A23 2.12576 0.00006 0.00090 -0.00027 0.00063 2.12639 A24 2.02865 0.00017 0.00119 0.00107 0.00225 2.03090 D1 0.85735 0.00068 0.13098 0.02874 0.15971 1.01706 D2 2.95797 0.00069 0.12646 0.03173 0.15818 3.11615 D3 -1.27157 0.00089 0.13063 0.03503 0.16563 -1.10594 D4 -1.14923 0.00021 0.12685 0.02552 0.15242 -0.99681 D5 0.95139 0.00022 0.12233 0.02850 0.15089 1.10228 D6 3.00504 0.00042 0.12650 0.03180 0.15834 -3.11981 D7 3.00489 0.00022 0.12758 0.01942 0.14697 -3.13133 D8 -1.17768 0.00023 0.12306 0.02240 0.14544 -1.03224 D9 0.87597 0.00043 0.12722 0.02570 0.15289 1.02885 D10 0.33556 -0.00037 -0.07590 -0.13026 -0.20617 0.12940 D11 -2.82201 -0.00035 -0.06803 -0.13690 -0.20490 -3.02691 D12 2.47120 -0.00029 -0.08084 -0.13012 -0.21107 2.26012 D13 -0.68638 -0.00026 -0.07297 -0.13677 -0.20981 -0.89618 D14 -1.79004 -0.00088 -0.06988 -0.14792 -0.21774 -2.00777 D15 1.33558 -0.00086 -0.06201 -0.15456 -0.21647 1.11911 D16 -1.81008 -0.00041 -0.08251 -0.06827 -0.15077 -1.96085 D17 1.30741 -0.00040 -0.08549 -0.06633 -0.15181 1.15560 D18 2.37403 -0.00029 -0.07815 -0.06951 -0.14766 2.22637 D19 -0.79166 -0.00028 -0.08113 -0.06758 -0.14870 -0.94037 D20 0.30768 -0.00051 -0.08568 -0.07048 -0.15618 0.15149 D21 -2.85802 -0.00050 -0.08866 -0.06855 -0.15723 -3.01524 D22 3.12502 0.00002 0.00167 -0.00244 -0.00080 3.12422 D23 -0.02064 0.00009 -0.00041 0.00308 0.00264 -0.01799 D24 0.00002 -0.00001 -0.00671 0.00447 -0.00221 -0.00219 D25 3.13755 0.00007 -0.00879 0.01000 0.00124 3.13879 D26 3.11523 0.00007 -0.00151 0.00434 0.00283 3.11806 D27 -0.03052 0.00002 0.00109 -0.00029 0.00080 -0.02972 D28 -0.00147 0.00007 0.00156 0.00248 0.00403 0.00256 D29 3.13596 0.00002 0.00416 -0.00215 0.00201 3.13797 Item Value Threshold Converged? Maximum Force 0.003048 0.000450 NO RMS Force 0.000786 0.000300 NO Maximum Displacement 0.526068 0.001800 NO RMS Displacement 0.135826 0.001200 NO Predicted change in Energy=-1.283812D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351535 1.146779 -2.983292 2 6 0 0.139616 0.366536 -1.665379 3 1 0 1.257169 0.779304 -3.456882 4 1 0 0.530560 2.195174 -2.746230 5 6 0 -0.787057 1.065863 -3.978157 6 6 0 -1.972447 0.523576 -3.784729 7 1 0 -0.582640 1.519187 -4.933094 8 1 0 -2.719595 0.532455 -4.555136 9 1 0 -2.252912 0.050740 -2.863913 10 6 0 1.330862 0.535560 -0.755052 11 6 0 2.165822 -0.430314 -0.433367 12 1 0 1.493609 1.530750 -0.377973 13 1 0 3.013141 -0.257207 0.202350 14 1 0 2.033112 -1.435806 -0.788264 15 1 0 -0.749208 0.742705 -1.169205 16 1 0 -0.017359 -0.681753 -1.890318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546151 0.000000 3 H 1.086047 2.151461 0.000000 4 H 1.089670 2.159859 1.742892 0.000000 5 C 1.514166 2.587803 2.129015 2.128169 0.000000 6 C 2.536055 2.996183 3.256270 3.183985 1.317816 7 H 2.193878 3.539522 2.472150 2.545299 1.076658 8 H 3.504273 4.068576 4.133007 4.074344 2.086176 9 H 2.828197 2.694513 3.633605 3.515702 2.102557 10 C 2.509526 1.508751 2.713803 2.712856 3.892969 11 C 3.504422 2.501667 3.380897 3.862202 4.850111 12 H 2.870444 2.201387 3.178090 2.641508 4.287060 13 H 4.382196 3.483478 4.189006 4.568535 5.802471 14 H 3.783595 2.757371 3.553916 4.390365 4.938332 15 H 2.160052 1.085219 3.043083 2.496894 2.827733 16 H 2.161991 1.083582 2.492635 3.051149 2.829429 6 7 8 9 10 6 C 0.000000 7 H 2.059501 0.000000 8 H 1.073236 2.383919 0.000000 9 H 1.072445 3.037705 1.819362 0.000000 10 C 4.482291 4.699473 5.553994 4.186380 0.000000 11 C 5.409880 5.621578 6.463993 5.065982 1.316645 12 H 4.963258 5.006003 6.016342 4.733576 1.076604 13 H 6.431369 6.515981 7.491429 6.101485 2.091689 14 H 5.372382 5.723090 6.375861 4.988801 2.092975 15 H 2.895737 3.846755 3.923156 2.368960 2.130991 16 H 2.977244 3.797653 3.984675 2.546003 2.142050 11 12 13 14 15 11 C 0.000000 12 H 2.073815 0.000000 13 H 1.073337 2.417136 0.000000 14 H 1.074513 3.043001 1.825067 0.000000 15 H 3.227202 2.505452 4.127501 3.554199 0.000000 16 H 2.636704 3.076586 3.707214 2.446947 1.756328 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519658 -0.807698 0.017979 2 6 0 0.408185 0.399665 -0.250283 3 1 0 -0.166025 -1.320187 0.907808 4 1 0 -0.422658 -1.515268 -0.805013 5 6 0 -1.986001 -0.474999 0.196437 6 6 0 -2.561491 0.696457 0.014396 7 1 0 -2.602876 -1.306529 0.491761 8 1 0 -3.618026 0.823765 0.153546 9 1 0 -2.017161 1.573280 -0.277192 10 6 0 1.834756 -0.059823 -0.423763 11 6 0 2.810908 0.206007 0.418861 12 1 0 2.029144 -0.662716 -1.294286 13 1 0 3.807575 -0.161010 0.263923 14 1 0 2.654625 0.806682 1.295983 15 1 0 0.080390 0.905593 -1.152662 16 1 0 0.334812 1.098741 0.574373 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6482579 1.5349360 1.4530513 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2653477119 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Antistructure4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998139 0.060907 -0.001392 0.002721 Ang= 6.99 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722663. 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) = -231.690801221 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000281644 0.000369627 0.000019331 2 6 -0.000933191 0.001792153 -0.001555456 3 1 -0.000014190 -0.000010470 -0.000028702 4 1 -0.000133757 -0.000963968 -0.000861734 5 6 -0.002704657 0.000091009 0.000655638 6 6 0.002006361 -0.000010467 0.000468142 7 1 0.001077218 0.000586537 0.000313679 8 1 0.000067309 -0.000261642 -0.000221549 9 1 -0.000004531 0.000013100 0.000355388 10 6 0.001014279 -0.002069885 -0.000187690 11 6 -0.000317543 0.000895343 0.000633288 12 1 -0.000062072 0.000133367 -0.000092172 13 1 0.000009806 -0.000145257 0.000141061 14 1 0.000122761 0.000055755 -0.000240372 15 1 -0.000543581 -0.000293111 0.000020477 16 1 0.000134143 -0.000182092 0.000580672 ------------------------------------------------------------------- Cartesian Forces: Max 0.002704657 RMS 0.000788300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001863516 RMS 0.000582786 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 6 7 DE= -1.11D-03 DEPred=-1.28D-03 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 7.89D-01 DXNew= 3.6466D+00 2.3681D+00 Trust test= 8.65D-01 RLast= 7.89D-01 DXMaxT set to 2.37D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00161 0.00238 0.00346 0.01259 0.01275 Eigenvalues --- 0.02681 0.02684 0.02690 0.02706 0.03653 Eigenvalues --- 0.04193 0.05103 0.05431 0.08257 0.09052 Eigenvalues --- 0.12686 0.13223 0.15812 0.15978 0.15994 Eigenvalues --- 0.16030 0.16098 0.16319 0.21389 0.21972 Eigenvalues --- 0.22221 0.25746 0.28279 0.29658 0.30492 Eigenvalues --- 0.37149 0.37211 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37248 0.37319 0.37408 0.38365 Eigenvalues --- 0.53932 0.57529 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-5.97762403D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16760 -0.16760 Iteration 1 RMS(Cart)= 0.08189923 RMS(Int)= 0.00366074 Iteration 2 RMS(Cart)= 0.00602006 RMS(Int)= 0.00003571 Iteration 3 RMS(Cart)= 0.00002164 RMS(Int)= 0.00003398 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92180 -0.00061 -0.00205 -0.00238 -0.00443 2.91737 R2 2.05233 0.00000 0.00045 0.00081 0.00126 2.05359 R3 2.05918 -0.00114 0.00026 -0.00277 -0.00251 2.05667 R4 2.86136 -0.00139 0.00129 -0.00875 -0.00746 2.85389 R5 2.85113 0.00063 -0.00074 0.00245 0.00171 2.85284 R6 2.05077 0.00035 0.00004 0.00125 0.00128 2.05205 R7 2.04767 0.00004 0.00006 0.00018 0.00024 2.04791 R8 2.49031 -0.00167 0.00050 -0.00341 -0.00291 2.48740 R9 2.03459 0.00017 0.00024 0.00046 0.00070 2.03529 R10 2.02812 0.00011 -0.00016 0.00041 0.00025 2.02837 R11 2.02663 0.00030 -0.00022 0.00078 0.00057 2.02719 R12 2.48810 -0.00058 0.00038 -0.00095 -0.00057 2.48753 R13 2.03449 0.00008 0.00005 0.00018 0.00023 2.03472 R14 2.02831 0.00007 -0.00002 0.00028 0.00026 2.02858 R15 2.03054 0.00001 -0.00016 -0.00012 -0.00028 2.03025 A1 1.89151 0.00067 -0.00064 0.00462 0.00399 1.89550 A2 1.89927 0.00084 0.00052 0.00395 0.00445 1.90372 A3 2.01531 -0.00185 0.00333 -0.00965 -0.00632 2.00899 A4 1.85815 -0.00034 0.00109 0.00190 0.00296 1.86110 A5 1.89911 0.00056 -0.00304 0.00247 -0.00055 1.89856 A6 1.89431 0.00022 -0.00137 -0.00245 -0.00384 1.89047 A7 1.92788 0.00086 -0.00150 0.00475 0.00324 1.93112 A8 1.90398 -0.00030 0.00007 -0.00009 -0.00003 1.90395 A9 1.90828 0.00027 0.00011 0.00273 0.00285 1.91112 A10 1.90919 0.00004 0.00051 0.00369 0.00419 1.91338 A11 1.92625 -0.00078 -0.00008 -0.00686 -0.00694 1.91931 A12 1.88767 -0.00010 0.00095 -0.00435 -0.00340 1.88428 A13 2.21673 -0.00122 0.00265 -0.00547 -0.00294 2.21379 A14 2.00148 -0.00064 -0.00039 -0.00496 -0.00547 1.99601 A15 2.06489 0.00186 -0.00226 0.01078 0.00840 2.07329 A16 2.11465 0.00002 -0.00097 0.00014 -0.00083 2.11382 A17 2.14444 -0.00015 0.00071 -0.00088 -0.00018 2.14426 A18 2.02409 0.00012 0.00026 0.00074 0.00099 2.02509 A19 2.17236 0.00106 -0.00014 0.00690 0.00673 2.17909 A20 2.01999 -0.00067 -0.00070 -0.00438 -0.00512 2.01487 A21 2.09056 -0.00039 0.00084 -0.00220 -0.00139 2.08917 A22 2.12588 0.00020 -0.00048 0.00154 0.00105 2.12693 A23 2.12639 -0.00013 0.00011 -0.00090 -0.00080 2.12559 A24 2.03090 -0.00007 0.00038 -0.00061 -0.00024 2.03066 D1 1.01706 -0.00006 0.02677 0.00005 0.02683 1.04389 D2 3.11615 0.00032 0.02651 0.00748 0.03400 -3.13303 D3 -1.10594 0.00019 0.02776 0.00376 0.03153 -1.07441 D4 -0.99681 -0.00046 0.02555 -0.00676 0.01878 -0.97803 D5 1.10228 -0.00008 0.02529 0.00067 0.02595 1.12823 D6 -3.11981 -0.00022 0.02654 -0.00305 0.02348 -3.09633 D7 -3.13133 -0.00010 0.02463 0.00017 0.02480 -3.10654 D8 -1.03224 0.00028 0.02438 0.00760 0.03197 -1.00027 D9 1.02885 0.00015 0.02562 0.00388 0.02950 1.05835 D10 0.12940 -0.00043 -0.03455 -0.14191 -0.17641 -0.04701 D11 -3.02691 -0.00013 -0.03434 -0.11220 -0.14658 3.10969 D12 2.26012 -0.00042 -0.03538 -0.14068 -0.17602 2.08410 D13 -0.89618 -0.00012 -0.03516 -0.11098 -0.14620 -1.04238 D14 -2.00777 -0.00041 -0.03649 -0.13843 -0.17488 -2.18265 D15 1.11911 -0.00010 -0.03628 -0.10873 -0.14505 0.97406 D16 -1.96085 -0.00020 -0.02527 -0.03020 -0.05546 -2.01631 D17 1.15560 -0.00004 -0.02544 -0.01565 -0.04109 1.11451 D18 2.22637 -0.00038 -0.02475 -0.03539 -0.06014 2.16623 D19 -0.94037 -0.00022 -0.02492 -0.02084 -0.04577 -0.98614 D20 0.15149 0.00019 -0.02618 -0.02818 -0.05435 0.09714 D21 -3.01524 0.00035 -0.02635 -0.01362 -0.03998 -3.05522 D22 3.12422 0.00043 -0.00013 0.02830 0.02822 -3.13074 D23 -0.01799 0.00026 0.00044 0.02082 0.02133 0.00334 D24 -0.00219 0.00014 -0.00037 -0.00224 -0.00267 -0.00486 D25 3.13879 -0.00003 0.00021 -0.00971 -0.00956 3.12922 D26 3.11806 0.00020 0.00047 0.01286 0.01334 3.13139 D27 -0.02972 0.00032 0.00013 0.01794 0.01808 -0.01163 D28 0.00256 0.00004 0.00068 -0.00223 -0.00156 0.00100 D29 3.13797 0.00015 0.00034 0.00286 0.00319 3.14116 Item Value Threshold Converged? Maximum Force 0.001864 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.317102 0.001800 NO RMS Displacement 0.081039 0.001200 NO Predicted change in Energy=-2.063789D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.356039 1.157539 -2.999703 2 6 0 0.144307 0.396441 -1.673339 3 1 0 1.230040 0.747760 -3.498850 4 1 0 0.582574 2.199095 -2.779864 5 6 0 -0.812870 1.117512 -3.955109 6 6 0 -1.946444 0.469541 -3.788615 7 1 0 -0.664143 1.677781 -4.862836 8 1 0 -2.715986 0.496977 -4.536391 9 1 0 -2.158766 -0.117063 -2.915921 10 6 0 1.350524 0.542606 -0.777379 11 6 0 2.134649 -0.446638 -0.404138 12 1 0 1.561400 1.544917 -0.445349 13 1 0 2.987043 -0.286413 0.228399 14 1 0 1.955344 -1.459217 -0.715249 15 1 0 -0.732924 0.794114 -1.171845 16 1 0 -0.036577 -0.651404 -1.882453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543808 0.000000 3 H 1.086713 2.152843 0.000000 4 H 1.088342 2.160101 1.744285 0.000000 5 C 1.510215 2.577325 2.125646 2.120916 0.000000 6 C 2.529259 2.975059 3.201784 3.225658 1.316274 7 H 2.186936 3.531050 2.512633 2.482911 1.077028 8 H 3.497869 4.048265 4.087848 4.106469 2.084419 9 H 2.820616 2.666804 3.545664 3.591385 2.101315 10 C 2.511148 1.509658 2.731851 2.709917 3.886998 11 C 3.531826 2.506614 3.438335 3.879809 4.872764 12 H 2.850909 2.198888 3.173190 2.614577 4.258902 13 H 4.407700 3.487699 4.248407 4.583543 5.823408 14 H 3.824123 2.764282 3.625638 4.419319 4.979883 15 H 2.158468 1.085898 3.044722 2.508034 2.803130 16 H 2.162098 1.083709 2.484898 3.051891 2.833301 6 7 8 9 10 6 C 0.000000 7 H 2.063515 0.000000 8 H 1.073367 2.389754 0.000000 9 H 1.072744 3.040698 1.820292 0.000000 10 C 4.465745 4.694514 5.537938 4.162169 0.000000 11 C 5.380464 5.676828 6.441629 4.985087 1.316345 12 H 4.963752 4.948221 6.010893 4.765034 1.076726 13 H 6.406806 6.565812 7.472715 6.032809 2.092141 14 H 5.328193 5.822795 6.344221 4.854919 2.092119 15 H 2.902665 3.795921 3.916758 2.430036 2.135326 16 H 2.921911 3.834270 3.942258 2.420179 2.137966 11 12 13 14 15 11 C 0.000000 12 H 2.072826 0.000000 13 H 1.073476 2.416643 0.000000 14 H 1.074363 3.041851 1.824923 0.000000 15 H 3.217424 2.520997 4.119026 3.537338 0.000000 16 H 2.634685 3.072885 3.705562 2.445951 1.754817 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.533537 -0.815186 0.092701 2 6 0 0.403160 0.349705 -0.293266 3 1 0 -0.215712 -1.211981 1.053163 4 1 0 -0.417113 -1.619887 -0.630755 5 6 0 -1.998854 -0.458986 0.174657 6 6 0 -2.532499 0.731746 0.001570 7 1 0 -2.644621 -1.286954 0.414332 8 1 0 -3.591314 0.883368 0.091223 9 1 0 -1.949962 1.602851 -0.227788 10 6 0 1.832056 -0.127051 -0.393415 11 6 0 2.814263 0.270686 0.387507 12 1 0 2.024573 -0.852725 -1.165213 13 1 0 3.813005 -0.107669 0.279280 14 1 0 2.659972 0.993151 1.167568 15 1 0 0.087047 0.758013 -1.248531 16 1 0 0.326590 1.136346 0.448191 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5497299 1.5444811 1.4522397 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4444574354 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Antistructure4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999144 0.041301 0.000408 0.002268 Ang= 4.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690938338 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030056 0.000885905 0.000901364 2 6 0.000815086 0.000043853 -0.000675971 3 1 0.000158455 0.000371446 0.000147536 4 1 0.000401131 -0.000613526 0.000054093 5 6 -0.000606727 -0.000836397 -0.001674336 6 6 -0.000176611 -0.000305981 -0.000184848 7 1 -0.000121182 0.000301892 0.000270847 8 1 -0.000201198 0.000042306 0.000142188 9 1 -0.000144507 0.000354460 0.000091307 10 6 -0.000243067 -0.000614703 0.000915404 11 6 -0.000156628 0.000460535 -0.000314007 12 1 0.000129478 0.000145740 0.000048856 13 1 -0.000054951 0.000010578 -0.000096861 14 1 -0.000015514 -0.000198280 0.000026511 15 1 0.000128913 0.000128430 -0.000024118 16 1 0.000057266 -0.000176258 0.000372035 ------------------------------------------------------------------- Cartesian Forces: Max 0.001674336 RMS 0.000451452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001836548 RMS 0.000322444 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -1.37D-04 DEPred=-2.06D-04 R= 6.64D-01 TightC=F SS= 1.41D+00 RLast= 4.25D-01 DXNew= 3.9827D+00 1.2760D+00 Trust test= 6.64D-01 RLast= 4.25D-01 DXMaxT set to 2.37D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00195 0.00239 0.00348 0.01262 0.01390 Eigenvalues --- 0.02655 0.02683 0.02689 0.02762 0.03700 Eigenvalues --- 0.04198 0.05164 0.05379 0.08216 0.09069 Eigenvalues --- 0.12617 0.13182 0.15709 0.15945 0.15996 Eigenvalues --- 0.15998 0.16091 0.16280 0.21112 0.21704 Eigenvalues --- 0.22368 0.25687 0.28925 0.29769 0.31134 Eigenvalues --- 0.37131 0.37160 0.37213 0.37229 0.37230 Eigenvalues --- 0.37230 0.37249 0.37291 0.37403 0.38331 Eigenvalues --- 0.54067 0.57434 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.76122030D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74257 0.24729 0.01014 Iteration 1 RMS(Cart)= 0.02101730 RMS(Int)= 0.00025369 Iteration 2 RMS(Cart)= 0.00041426 RMS(Int)= 0.00000941 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91737 0.00022 0.00126 -0.00018 0.00109 2.91846 R2 2.05359 -0.00008 -0.00035 -0.00017 -0.00052 2.05307 R3 2.05667 -0.00049 0.00063 -0.00200 -0.00137 2.05529 R4 2.85389 0.00184 0.00184 0.00371 0.00556 2.85945 R5 2.85284 0.00005 -0.00040 0.00113 0.00073 2.85357 R6 2.05205 -0.00007 -0.00033 0.00017 -0.00016 2.05189 R7 2.04791 0.00009 -0.00007 0.00016 0.00010 2.04801 R8 2.48740 0.00041 0.00072 -0.00040 0.00032 2.48772 R9 2.03529 -0.00009 -0.00019 -0.00005 -0.00024 2.03505 R10 2.02837 0.00005 -0.00005 0.00019 0.00014 2.02850 R11 2.02719 -0.00009 -0.00013 0.00008 -0.00005 2.02714 R12 2.48753 -0.00045 0.00012 -0.00087 -0.00075 2.48678 R13 2.03472 0.00018 -0.00006 0.00039 0.00032 2.03504 R14 2.02858 -0.00010 -0.00007 -0.00013 -0.00020 2.02838 R15 2.03025 0.00018 0.00008 0.00034 0.00042 2.03067 A1 1.89550 -0.00009 -0.00099 0.00093 -0.00006 1.89544 A2 1.90372 -0.00019 -0.00118 0.00120 0.00002 1.90375 A3 2.00899 0.00020 0.00143 -0.00126 0.00017 2.00916 A4 1.86110 -0.00020 -0.00083 -0.00164 -0.00246 1.85864 A5 1.89856 0.00001 0.00033 -0.00007 0.00025 1.89881 A6 1.89047 0.00024 0.00107 0.00078 0.00185 1.89232 A7 1.93112 0.00097 -0.00074 0.00538 0.00463 1.93576 A8 1.90395 -0.00037 0.00000 -0.00160 -0.00159 1.90236 A9 1.91112 0.00008 -0.00074 0.00301 0.00227 1.91340 A10 1.91338 -0.00031 -0.00111 -0.00109 -0.00220 1.91118 A11 1.91931 -0.00052 0.00179 -0.00403 -0.00225 1.91706 A12 1.88428 0.00013 0.00082 -0.00183 -0.00102 1.88326 A13 2.21379 0.00008 0.00060 -0.00159 -0.00101 2.21279 A14 1.99601 -0.00010 0.00143 -0.00194 -0.00053 1.99548 A15 2.07329 0.00002 -0.00203 0.00367 0.00162 2.07491 A16 2.11382 0.00022 0.00027 0.00107 0.00132 2.11514 A17 2.14426 -0.00010 0.00000 -0.00085 -0.00087 2.14339 A18 2.02509 -0.00012 -0.00027 -0.00015 -0.00044 2.02464 A19 2.17909 -0.00020 -0.00172 0.00066 -0.00106 2.17803 A20 2.01487 0.00018 0.00136 -0.00018 0.00118 2.01605 A21 2.08917 0.00002 0.00031 -0.00051 -0.00020 2.08897 A22 2.12693 -0.00007 -0.00024 0.00000 -0.00024 2.12669 A23 2.12559 0.00009 0.00020 0.00018 0.00038 2.12597 A24 2.03066 -0.00003 0.00004 -0.00018 -0.00014 2.03053 D1 1.04389 -0.00014 -0.00853 0.00542 -0.00311 1.04078 D2 -3.13303 -0.00015 -0.01036 0.00640 -0.00396 -3.13699 D3 -1.07441 -0.00017 -0.00980 0.00500 -0.00481 -1.07921 D4 -0.97803 0.00025 -0.00638 0.00621 -0.00016 -0.97819 D5 1.12823 0.00023 -0.00821 0.00719 -0.00102 1.12722 D6 -3.09633 0.00022 -0.00765 0.00579 -0.00186 -3.09819 D7 -3.10654 -0.00006 -0.00787 0.00516 -0.00272 -3.10925 D8 -1.00027 -0.00007 -0.00971 0.00614 -0.00357 -1.00384 D9 1.05835 -0.00008 -0.00914 0.00474 -0.00441 1.05394 D10 -0.04701 0.00027 0.04750 -0.00275 0.04474 -0.00227 D11 3.10969 -0.00006 0.03981 -0.01389 0.02594 3.13563 D12 2.08410 0.00030 0.04745 -0.00247 0.04497 2.12906 D13 -1.04238 -0.00003 0.03976 -0.01361 0.02617 -1.01622 D14 -2.18265 0.00019 0.04723 -0.00404 0.04318 -2.13947 D15 0.97406 -0.00013 0.03954 -0.01518 0.02438 0.99843 D16 -2.01631 -0.00005 0.01581 0.00329 0.01910 -1.99721 D17 1.11451 -0.00017 0.01212 0.00029 0.01241 1.12692 D18 2.16623 0.00000 0.01698 0.00258 0.01956 2.18579 D19 -0.98614 -0.00012 0.01329 -0.00042 0.01287 -0.97326 D20 0.09714 0.00034 0.01558 0.00791 0.02348 0.12063 D21 -3.05522 0.00022 0.01189 0.00491 0.01679 -3.03842 D22 -3.13074 -0.00032 -0.00726 -0.00637 -0.01365 3.13880 D23 0.00334 0.00016 -0.00552 0.00482 -0.00072 0.00262 D24 -0.00486 0.00002 0.00071 0.00517 0.00590 0.00104 D25 3.12922 0.00050 0.00245 0.01636 0.01883 -3.13513 D26 3.13139 -0.00011 -0.00346 -0.00122 -0.00468 3.12671 D27 -0.01163 -0.00011 -0.00466 0.00001 -0.00466 -0.01629 D28 0.00100 0.00002 0.00036 0.00190 0.00226 0.00326 D29 3.14116 0.00001 -0.00084 0.00312 0.00228 -3.13975 Item Value Threshold Converged? Maximum Force 0.001837 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.084189 0.001800 NO RMS Displacement 0.021053 0.001200 NO Predicted change in Energy=-3.607177D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357806 1.154355 -3.000294 2 6 0 0.145541 0.389162 -1.675701 3 1 0 1.239303 0.754783 -3.493902 4 1 0 0.574306 2.196740 -2.777885 5 6 0 -0.806581 1.103169 -3.965294 6 6 0 -1.952630 0.480860 -3.785487 7 1 0 -0.647357 1.645480 -4.881951 8 1 0 -2.722151 0.505958 -4.533469 9 1 0 -2.180079 -0.072513 -2.895112 10 6 0 1.343109 0.539922 -0.768319 11 6 0 2.141182 -0.442687 -0.408764 12 1 0 1.538618 1.540244 -0.420698 13 1 0 2.988798 -0.279386 0.229205 14 1 0 1.979046 -1.453005 -0.736941 15 1 0 -0.737150 0.780472 -1.178992 16 1 0 -0.027551 -0.660007 -1.885038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544384 0.000000 3 H 1.086436 2.153101 0.000000 4 H 1.087615 2.160089 1.741879 0.000000 5 C 1.513156 2.580422 2.128197 2.124308 0.000000 6 C 2.531449 2.976899 3.216907 3.216350 1.316445 7 H 2.189107 3.533703 2.505895 2.494683 1.076900 8 H 3.501025 4.050202 4.103136 4.099688 2.085400 9 H 2.820838 2.666199 3.568633 3.570698 2.100956 10 C 2.515961 1.510046 2.736008 2.715595 3.893464 11 C 3.528030 2.505930 3.430071 3.877423 4.871127 12 H 2.863135 2.200156 3.186082 2.630060 4.272604 13 H 4.405383 3.487081 4.241670 4.582964 5.823245 14 H 3.814382 2.763438 3.608653 4.411279 4.971519 15 H 2.157743 1.085812 3.043983 2.506430 2.805785 16 H 2.164302 1.083762 2.488974 3.052935 2.836043 6 7 8 9 10 6 C 0.000000 7 H 2.064536 0.000000 8 H 1.073438 2.392638 0.000000 9 H 1.072717 3.041096 1.820078 0.000000 10 C 4.468633 4.701721 5.541105 4.160671 0.000000 11 C 5.386510 5.669725 6.447102 4.999225 1.315948 12 H 4.963155 4.969138 6.011554 4.748939 1.076897 13 H 6.411976 6.561299 7.477618 6.043298 2.091557 14 H 5.337747 5.803422 6.352355 4.884853 2.092166 15 H 2.891535 3.803709 3.907442 2.398895 2.134009 16 H 2.935849 3.831568 3.954052 2.449240 2.136727 11 12 13 14 15 11 C 0.000000 12 H 2.072496 0.000000 13 H 1.073371 2.415874 0.000000 14 H 1.074584 3.041960 1.824944 0.000000 15 H 3.220894 2.516224 4.121772 3.544227 0.000000 16 H 2.632492 3.072179 3.703142 2.444055 1.754141 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531691 -0.816956 0.076084 2 6 0 0.403516 0.359442 -0.279723 3 1 0 -0.206557 -1.244778 1.020329 4 1 0 -0.419950 -1.598656 -0.671822 5 6 0 -1.998856 -0.461970 0.181222 6 6 0 -2.536988 0.726379 0.004394 7 1 0 -2.640014 -1.292424 0.424069 8 1 0 -3.595590 0.876906 0.099113 9 1 0 -1.958873 1.594963 -0.244741 10 6 0 1.834027 -0.107880 -0.404177 11 6 0 2.814552 0.254399 0.395225 12 1 0 2.027929 -0.799287 -1.206715 13 1 0 3.813532 -0.118117 0.271147 14 1 0 2.659009 0.940606 1.207418 15 1 0 0.081296 0.795018 -1.220698 16 1 0 0.331863 1.125281 0.483753 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5583865 1.5414202 1.4516256 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3538015919 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Antistructure4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.010657 -0.000082 -0.000301 Ang= -1.22 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690966720 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128895 -0.000331308 0.000199402 2 6 0.000139393 0.000030567 -0.000068657 3 1 0.000131584 0.000063961 0.000028777 4 1 0.000107473 0.000014356 0.000049724 5 6 -0.000226837 0.000319374 0.000203790 6 6 -0.000166402 0.000298415 0.000122203 7 1 0.000132696 -0.000278798 -0.000077063 8 1 0.000038607 -0.000110060 -0.000017870 9 1 0.000089329 -0.000208363 -0.000193695 10 6 -0.000087593 0.000302557 -0.000290169 11 6 0.000041267 -0.000090735 -0.000070315 12 1 -0.000020251 0.000022696 0.000079993 13 1 -0.000030225 -0.000022868 0.000031078 14 1 -0.000000813 -0.000040503 0.000045191 15 1 0.000032392 0.000071609 0.000077425 16 1 -0.000051726 -0.000040898 -0.000119814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331308 RMS 0.000144412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388645 RMS 0.000098259 Search for a local minimum. Step number 9 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 7 8 9 DE= -2.84D-05 DEPred=-3.61D-05 R= 7.87D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 3.9827D+00 3.0824D-01 Trust test= 7.87D-01 RLast= 1.03D-01 DXMaxT set to 2.37D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00192 0.00239 0.00350 0.01262 0.01577 Eigenvalues --- 0.02677 0.02686 0.02699 0.03374 0.03710 Eigenvalues --- 0.04149 0.05073 0.05434 0.08285 0.09075 Eigenvalues --- 0.12730 0.13222 0.15427 0.15885 0.15995 Eigenvalues --- 0.16002 0.16092 0.16283 0.21384 0.21730 Eigenvalues --- 0.22317 0.25760 0.29255 0.29571 0.30435 Eigenvalues --- 0.36979 0.37165 0.37214 0.37229 0.37230 Eigenvalues --- 0.37236 0.37252 0.37304 0.37420 0.38329 Eigenvalues --- 0.54061 0.57498 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-2.10523990D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67733 0.24541 0.06209 0.01518 Iteration 1 RMS(Cart)= 0.00347355 RMS(Int)= 0.00000779 Iteration 2 RMS(Cart)= 0.00001060 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91846 -0.00039 0.00018 -0.00091 -0.00073 2.91773 R2 2.05307 0.00007 0.00003 0.00008 0.00012 2.05318 R3 2.05529 0.00005 0.00061 -0.00058 0.00003 2.05533 R4 2.85945 0.00008 -0.00133 0.00185 0.00052 2.85997 R5 2.85357 -0.00018 -0.00030 -0.00012 -0.00042 2.85315 R6 2.05189 0.00003 -0.00005 0.00008 0.00003 2.05192 R7 2.04801 0.00007 -0.00006 0.00020 0.00014 2.04815 R8 2.48772 0.00003 0.00008 0.00007 0.00015 2.48787 R9 2.03505 -0.00006 0.00000 -0.00015 -0.00015 2.03490 R10 2.02850 -0.00002 -0.00005 0.00003 -0.00002 2.02849 R11 2.02714 -0.00007 -0.00001 -0.00015 -0.00016 2.02698 R12 2.48678 0.00012 0.00025 -0.00014 0.00011 2.48689 R13 2.03504 0.00004 -0.00013 0.00023 0.00011 2.03515 R14 2.02838 -0.00001 0.00005 -0.00009 -0.00004 2.02834 R15 2.03067 0.00002 -0.00010 0.00018 0.00008 2.03075 A1 1.89544 -0.00003 -0.00023 -0.00004 -0.00027 1.89517 A2 1.90375 -0.00008 -0.00040 -0.00015 -0.00055 1.90319 A3 2.00916 0.00008 0.00013 0.00058 0.00071 2.00987 A4 1.85864 -0.00004 0.00047 -0.00155 -0.00108 1.85756 A5 1.89881 0.00001 0.00024 0.00005 0.00028 1.89909 A6 1.89232 0.00005 -0.00018 0.00095 0.00077 1.89309 A7 1.93576 -0.00019 -0.00161 0.00126 -0.00035 1.93540 A8 1.90236 0.00009 0.00051 -0.00052 -0.00001 1.90235 A9 1.91340 -0.00004 -0.00096 0.00080 -0.00016 1.91323 A10 1.91118 0.00000 0.00034 -0.00087 -0.00053 1.91065 A11 1.91706 0.00014 0.00127 -0.00061 0.00066 1.91772 A12 1.88326 0.00000 0.00050 -0.00009 0.00041 1.88367 A13 2.21279 0.00017 0.00031 0.00017 0.00049 2.21328 A14 1.99548 -0.00011 0.00063 -0.00089 -0.00026 1.99523 A15 2.07491 -0.00006 -0.00097 0.00073 -0.00023 2.07468 A16 2.11514 0.00001 -0.00027 0.00049 0.00022 2.11536 A17 2.14339 0.00003 0.00023 -0.00017 0.00006 2.14345 A18 2.02464 -0.00005 0.00004 -0.00031 -0.00027 2.02437 A19 2.17803 -0.00013 -0.00017 -0.00044 -0.00060 2.17743 A20 2.01605 0.00008 0.00008 0.00041 0.00049 2.01654 A21 2.08897 0.00005 0.00010 0.00004 0.00014 2.08911 A22 2.12669 0.00000 0.00004 -0.00009 -0.00005 2.12664 A23 2.12597 0.00004 -0.00007 0.00027 0.00020 2.12617 A24 2.03053 -0.00003 0.00003 -0.00019 -0.00016 2.03037 D1 1.04078 -0.00004 -0.00349 -0.00058 -0.00407 1.03671 D2 -3.13699 -0.00010 -0.00375 -0.00121 -0.00496 3.14123 D3 -1.07921 -0.00006 -0.00340 -0.00116 -0.00456 -1.08377 D4 -0.97819 0.00007 -0.00371 0.00137 -0.00234 -0.98053 D5 1.12722 0.00000 -0.00397 0.00074 -0.00322 1.12399 D6 -3.09819 0.00004 -0.00362 0.00079 -0.00283 -3.10101 D7 -3.10925 0.00001 -0.00327 -0.00015 -0.00342 -3.11267 D8 -1.00384 -0.00006 -0.00353 -0.00078 -0.00431 -1.00815 D9 1.05394 -0.00002 -0.00318 -0.00074 -0.00391 1.05003 D10 -0.00227 -0.00010 0.00232 -0.00210 0.00022 -0.00205 D11 3.13563 0.00007 0.00607 0.00122 0.00729 -3.14027 D12 2.12906 -0.00007 0.00229 -0.00172 0.00058 2.12964 D13 -1.01622 0.00010 0.00604 0.00160 0.00764 -1.00857 D14 -2.13947 -0.00009 0.00288 -0.00303 -0.00014 -2.13962 D15 0.99843 0.00008 0.00663 0.00030 0.00692 1.00536 D16 -1.99721 0.00000 0.00041 -0.00039 0.00002 -1.99720 D17 1.12692 0.00005 0.00147 0.00046 0.00193 1.12885 D18 2.18579 0.00001 0.00058 0.00002 0.00059 2.18638 D19 -0.97326 0.00006 0.00164 0.00087 0.00251 -0.97075 D20 0.12063 -0.00008 -0.00101 0.00102 0.00002 0.12064 D21 -3.03842 -0.00003 0.00006 0.00188 0.00194 -3.03649 D22 3.13880 0.00019 0.00223 0.00340 0.00563 -3.13876 D23 0.00262 -0.00016 -0.00146 -0.00029 -0.00174 0.00088 D24 0.00104 0.00001 -0.00166 -0.00006 -0.00172 -0.00068 D25 -3.13513 -0.00033 -0.00536 -0.00374 -0.00910 3.13896 D26 3.12671 0.00007 0.00044 0.00140 0.00183 3.12855 D27 -0.01629 -0.00001 0.00009 -0.00030 -0.00020 -0.01650 D28 0.00326 0.00001 -0.00067 0.00051 -0.00016 0.00310 D29 -3.13975 -0.00006 -0.00101 -0.00119 -0.00220 3.14124 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.009653 0.001800 NO RMS Displacement 0.003473 0.001200 NO Predicted change in Energy=-4.607589D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.356512 1.156321 -2.998425 2 6 0 0.145129 0.391431 -1.673967 3 1 0 1.239097 0.758031 -3.491259 4 1 0 0.572611 2.198733 -2.775663 5 6 0 -0.807312 1.103865 -3.964462 6 6 0 -1.953192 0.480704 -3.785961 7 1 0 -0.645001 1.640459 -4.883846 8 1 0 -2.720014 0.500850 -4.536845 9 1 0 -2.180712 -0.074090 -2.896590 10 6 0 1.344392 0.540423 -0.768904 11 6 0 2.141317 -0.443891 -0.411260 12 1 0 1.541310 1.540022 -0.419830 13 1 0 2.989494 -0.282691 0.226463 14 1 0 1.976683 -1.453908 -0.739264 15 1 0 -0.735675 0.784670 -1.175399 16 1 0 -0.030430 -0.657381 -1.883431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543998 0.000000 3 H 1.086497 2.152606 0.000000 4 H 1.087632 2.159356 1.741236 0.000000 5 C 1.513429 2.580905 2.128688 2.125128 0.000000 6 C 2.532075 2.978496 3.217835 3.217453 1.316523 7 H 2.189116 3.533794 2.503557 2.497736 1.076822 8 H 3.501627 4.051801 4.102920 4.101945 2.085588 9 H 2.821665 2.668530 3.569475 3.572274 2.100989 10 C 2.515154 1.509824 2.733067 2.715275 3.893441 11 C 3.526986 2.505386 3.427100 3.877461 4.869826 12 H 2.863586 2.200328 3.183790 2.631013 4.274421 13 H 4.404912 3.486616 4.238921 4.583836 5.822553 14 H 3.813405 2.762885 3.606963 4.411363 4.969379 15 H 2.157410 1.085828 3.043623 2.504402 2.808182 16 H 2.163898 1.083837 2.490020 3.052397 2.834823 6 7 8 9 10 6 C 0.000000 7 H 2.064400 0.000000 8 H 1.073429 2.392655 0.000000 9 H 1.072634 3.040933 1.819847 0.000000 10 C 4.469928 4.701117 5.542413 4.163055 0.000000 11 C 5.385953 5.666755 6.445582 4.999355 1.316007 12 H 4.966340 4.971668 6.015694 4.753225 1.076953 13 H 6.411900 6.559216 7.476732 6.043840 2.091563 14 H 5.335635 5.798783 6.348359 4.882815 2.092373 15 H 2.896511 3.806990 3.913755 2.405847 2.133441 16 H 2.934599 3.828871 3.951705 2.447536 2.137063 11 12 13 14 15 11 C 0.000000 12 H 2.072677 0.000000 13 H 1.073350 2.416033 0.000000 14 H 1.074628 3.042237 1.824874 0.000000 15 H 3.220303 2.515174 4.120845 3.543773 0.000000 16 H 2.632366 3.072633 3.702970 2.443783 1.754477 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531238 -0.816679 0.075400 2 6 0 0.404027 0.358410 -0.282896 3 1 0 -0.204782 -1.243579 1.019677 4 1 0 -0.419420 -1.599644 -0.671196 5 6 0 -1.998603 -0.461705 0.181707 6 6 0 -2.537752 0.726103 0.003769 7 1 0 -2.638253 -1.290609 0.433324 8 1 0 -3.595680 0.877351 0.104573 9 1 0 -1.960420 1.594966 -0.245846 10 6 0 1.834492 -0.109411 -0.403236 11 6 0 2.813222 0.256069 0.397005 12 1 0 2.030588 -0.802297 -1.204038 13 1 0 3.812886 -0.115369 0.275408 14 1 0 2.655975 0.945351 1.206319 15 1 0 0.083779 0.790041 -1.226378 16 1 0 0.330439 1.127067 0.477665 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5487025 1.5414740 1.4518472 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3519763590 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Antistructure4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000946 0.000067 -0.000097 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690970155 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097460 -0.000086965 0.000082687 2 6 -0.000046762 0.000065170 -0.000081813 3 1 0.000011043 -0.000005949 -0.000058202 4 1 0.000007762 0.000063938 -0.000004823 5 6 0.000044840 -0.000155165 0.000061984 6 6 0.000143627 -0.000044533 -0.000029836 7 1 0.000006938 0.000063616 0.000031398 8 1 -0.000004410 0.000053564 0.000025799 9 1 -0.000024849 0.000029407 0.000028938 10 6 -0.000039928 0.000063289 -0.000080202 11 6 -0.000009747 -0.000049639 0.000063454 12 1 0.000004368 -0.000009277 -0.000020105 13 1 0.000025996 -0.000009138 -0.000005469 14 1 0.000022042 0.000019021 -0.000016299 15 1 -0.000039759 -0.000002122 0.000032206 16 1 -0.000003701 0.000004782 -0.000029718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155165 RMS 0.000052777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201426 RMS 0.000045242 Search for a local minimum. Step number 10 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 7 8 9 10 DE= -3.44D-06 DEPred=-4.61D-06 R= 7.46D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 3.9827D+00 6.2945D-02 Trust test= 7.46D-01 RLast= 2.10D-02 DXMaxT set to 2.37D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00201 0.00240 0.00343 0.01263 0.01661 Eigenvalues --- 0.02680 0.02682 0.02702 0.03668 0.04132 Eigenvalues --- 0.04314 0.05049 0.05407 0.08291 0.09067 Eigenvalues --- 0.12675 0.13139 0.15256 0.15862 0.15995 Eigenvalues --- 0.15998 0.16097 0.16296 0.21299 0.21697 Eigenvalues --- 0.22389 0.25774 0.28161 0.29904 0.31495 Eigenvalues --- 0.36938 0.37163 0.37207 0.37228 0.37230 Eigenvalues --- 0.37231 0.37249 0.37377 0.37412 0.38404 Eigenvalues --- 0.54436 0.57474 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.97802336D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.70795 0.20886 0.07328 0.00704 0.00287 Iteration 1 RMS(Cart)= 0.00143075 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91773 -0.00015 0.00020 -0.00066 -0.00046 2.91728 R2 2.05318 0.00004 -0.00001 0.00012 0.00011 2.05330 R3 2.05533 0.00006 0.00013 0.00002 0.00015 2.05547 R4 2.85997 -0.00020 -0.00056 -0.00004 -0.00060 2.85937 R5 2.85315 -0.00003 0.00006 -0.00019 -0.00013 2.85302 R6 2.05192 0.00005 -0.00001 0.00011 0.00010 2.05201 R7 2.04815 0.00000 -0.00005 0.00007 0.00002 2.04817 R8 2.48787 -0.00011 -0.00005 -0.00008 -0.00013 2.48774 R9 2.03490 0.00001 0.00005 -0.00005 0.00000 2.03490 R10 2.02849 -0.00001 -0.00001 -0.00002 -0.00003 2.02846 R11 2.02698 0.00001 0.00005 -0.00004 0.00001 2.02699 R12 2.48689 0.00006 0.00003 0.00008 0.00011 2.48701 R13 2.03515 -0.00001 -0.00006 0.00004 -0.00002 2.03513 R14 2.02834 0.00002 0.00003 0.00000 0.00003 2.02837 R15 2.03075 -0.00002 -0.00005 0.00002 -0.00003 2.03072 A1 1.89517 0.00006 0.00006 0.00020 0.00026 1.89542 A2 1.90319 0.00003 0.00011 -0.00006 0.00004 1.90324 A3 2.00987 -0.00008 -0.00022 0.00010 -0.00012 2.00975 A4 1.85756 -0.00001 0.00047 -0.00051 -0.00003 1.85752 A5 1.89909 -0.00001 -0.00005 -0.00015 -0.00020 1.89890 A6 1.89309 0.00002 -0.00032 0.00036 0.00005 1.89314 A7 1.93540 -0.00010 -0.00029 -0.00015 -0.00044 1.93496 A8 1.90235 0.00005 0.00013 0.00010 0.00023 1.90259 A9 1.91323 0.00000 -0.00017 -0.00002 -0.00019 1.91304 A10 1.91065 0.00003 0.00029 -0.00015 0.00014 1.91078 A11 1.91772 0.00005 0.00006 0.00012 0.00018 1.91790 A12 1.88367 -0.00002 -0.00002 0.00011 0.00009 1.88377 A13 2.21328 -0.00003 -0.00008 0.00007 0.00000 2.21328 A14 1.99523 -0.00002 0.00018 -0.00029 -0.00010 1.99512 A15 2.07468 0.00005 -0.00011 0.00022 0.00011 2.07478 A16 2.11536 -0.00002 -0.00015 0.00006 -0.00009 2.11527 A17 2.14345 0.00002 0.00004 0.00005 0.00009 2.14354 A18 2.02437 0.00001 0.00010 -0.00010 0.00000 2.02437 A19 2.17743 0.00002 0.00020 -0.00016 0.00004 2.17747 A20 2.01654 -0.00001 -0.00018 0.00014 -0.00004 2.01650 A21 2.08911 0.00000 -0.00002 0.00002 0.00000 2.08911 A22 2.12664 0.00002 0.00003 0.00005 0.00008 2.12672 A23 2.12617 0.00000 -0.00008 0.00008 -0.00001 2.12617 A24 2.03037 -0.00001 0.00005 -0.00012 -0.00007 2.03030 D1 1.03671 0.00001 0.00072 -0.00109 -0.00036 1.03634 D2 3.14123 0.00001 0.00099 -0.00131 -0.00032 3.14092 D3 -1.08377 0.00002 0.00094 -0.00112 -0.00018 -1.08395 D4 -0.98053 -0.00002 0.00007 -0.00056 -0.00049 -0.98102 D5 1.12399 -0.00002 0.00034 -0.00078 -0.00044 1.12355 D6 -3.10101 -0.00001 0.00029 -0.00060 -0.00030 -3.10132 D7 -3.11267 -0.00001 0.00056 -0.00106 -0.00050 -3.11318 D8 -1.00815 -0.00001 0.00082 -0.00128 -0.00046 -1.00860 D9 1.05003 0.00000 0.00078 -0.00110 -0.00032 1.04971 D10 -0.00205 0.00001 -0.00145 -0.00047 -0.00192 -0.00397 D11 -3.14027 -0.00004 -0.00225 -0.00126 -0.00351 3.13941 D12 2.12964 0.00002 -0.00156 -0.00026 -0.00182 2.12782 D13 -1.00857 -0.00002 -0.00236 -0.00104 -0.00340 -1.01197 D14 -2.13962 0.00001 -0.00119 -0.00074 -0.00193 -2.14155 D15 1.00536 -0.00003 -0.00199 -0.00153 -0.00352 1.00184 D16 -1.99720 0.00002 -0.00061 -0.00035 -0.00096 -1.99816 D17 1.12885 0.00001 -0.00076 -0.00030 -0.00106 1.12780 D18 2.18638 0.00000 -0.00078 -0.00028 -0.00106 2.18532 D19 -0.97075 0.00000 -0.00093 -0.00023 -0.00116 -0.97191 D20 0.12064 -0.00002 -0.00097 -0.00040 -0.00137 0.11927 D21 -3.03649 -0.00003 -0.00112 -0.00035 -0.00146 -3.03795 D22 -3.13876 -0.00007 -0.00079 -0.00115 -0.00193 -3.14069 D23 0.00088 0.00002 0.00035 -0.00058 -0.00023 0.00065 D24 -0.00068 -0.00003 0.00005 -0.00033 -0.00028 -0.00096 D25 3.13896 0.00006 0.00118 0.00024 0.00142 3.14038 D26 3.12855 -0.00002 -0.00029 -0.00007 -0.00036 3.12819 D27 -0.01650 0.00002 0.00027 0.00028 0.00054 -0.01596 D28 0.00310 -0.00001 -0.00014 -0.00013 -0.00026 0.00283 D29 3.14124 0.00003 0.00041 0.00022 0.00064 -3.14131 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.005458 0.001800 NO RMS Displacement 0.001431 0.001200 NO Predicted change in Energy=-4.623943D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.356478 1.156316 -2.998285 2 6 0 0.144802 0.391944 -1.673856 3 1 0 1.238948 0.757743 -3.491229 4 1 0 0.572840 2.198814 -2.775806 5 6 0 -0.807106 1.103800 -3.964111 6 6 0 -1.952272 0.479281 -3.786279 7 1 0 -0.645897 1.642947 -4.882195 8 1 0 -2.719777 0.501029 -4.536399 9 1 0 -2.179176 -0.076979 -2.897662 10 6 0 1.344538 0.540672 -0.769496 11 6 0 2.140617 -0.444101 -0.411011 12 1 0 1.542692 1.540475 -0.421739 13 1 0 2.989437 -0.283070 0.225925 14 1 0 1.975076 -1.454227 -0.738170 15 1 0 -0.735698 0.785698 -1.175046 16 1 0 -0.031293 -0.656795 -1.883284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543757 0.000000 3 H 1.086558 2.152629 0.000000 4 H 1.087709 2.159234 1.741325 0.000000 5 C 1.513111 2.580337 2.128312 2.124941 0.000000 6 C 2.531726 2.977865 3.216906 3.217769 1.316455 7 H 2.188762 3.533222 2.504199 2.496233 1.076822 8 H 3.501220 4.051157 4.102413 4.101645 2.085464 9 H 2.821468 2.668045 3.568285 3.573188 2.100983 10 C 2.514515 1.509753 2.732417 2.714817 3.892590 11 C 3.526822 2.505399 3.427125 3.877522 4.869250 12 H 2.862390 2.200231 3.182248 2.629764 4.273247 13 H 4.404524 3.486654 4.238483 4.583675 5.821817 14 H 3.813517 2.762926 3.607497 4.411681 4.968977 15 H 2.157408 1.085879 3.043799 2.504316 2.808055 16 H 2.163553 1.083846 2.489963 3.052224 2.833976 6 7 8 9 10 6 C 0.000000 7 H 2.064405 0.000000 8 H 1.073414 2.392600 0.000000 9 H 1.072637 3.040964 1.819835 0.000000 10 C 4.469196 4.700121 5.541642 4.162589 0.000000 11 C 5.384869 5.666738 6.444807 4.997882 1.316067 12 H 4.965988 4.969516 6.014942 4.753805 1.076943 13 H 6.410885 6.558817 7.475939 6.042668 2.091675 14 H 5.334181 5.799563 6.347536 4.880372 2.092410 15 H 2.896978 3.806034 3.913605 2.407332 2.133516 16 H 2.932954 3.828840 3.950635 2.445108 2.137139 11 12 13 14 15 11 C 0.000000 12 H 2.072721 0.000000 13 H 1.073365 2.416166 0.000000 14 H 1.074612 3.042257 1.824833 0.000000 15 H 3.220146 2.515596 4.120875 3.543504 0.000000 16 H 2.632493 3.072709 3.703140 2.443911 1.754586 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531213 -0.816545 0.076294 2 6 0 0.403798 0.357823 -0.283984 3 1 0 -0.204982 -1.241910 1.021410 4 1 0 -0.419353 -1.600874 -0.668975 5 6 0 -1.998261 -0.461421 0.181948 6 6 0 -2.537107 0.726436 0.003917 7 1 0 -2.638258 -1.290634 0.431657 8 1 0 -3.595266 0.877396 0.102546 9 1 0 -1.959574 1.595334 -0.245126 10 6 0 1.834145 -0.110545 -0.402696 11 6 0 2.812885 0.257181 0.396600 12 1 0 2.030200 -0.805924 -1.201331 13 1 0 3.812471 -0.115000 0.276503 14 1 0 2.655550 0.948525 1.204115 15 1 0 0.083955 0.787693 -1.228466 16 1 0 0.329775 1.127816 0.475196 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5469657 1.5420347 1.4522400 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3709330069 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Antistructure4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000662 0.000001 0.000011 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690970543 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014913 -0.000041009 0.000022111 2 6 -0.000007530 0.000021366 -0.000043823 3 1 0.000012412 0.000002492 -0.000000127 4 1 -0.000009853 0.000013969 -0.000022851 5 6 -0.000038274 0.000026883 0.000013046 6 6 0.000012737 0.000013169 0.000002739 7 1 0.000005630 0.000005064 -0.000007371 8 1 0.000008120 -0.000012991 -0.000008327 9 1 -0.000005024 0.000000067 0.000009301 10 6 0.000018508 -0.000044926 0.000020667 11 6 -0.000000792 0.000026164 -0.000007781 12 1 -0.000001793 -0.000004959 -0.000002836 13 1 0.000003445 -0.000002027 0.000002666 14 1 -0.000004004 0.000003461 0.000004464 15 1 -0.000012961 -0.000008372 -0.000000651 16 1 0.000004466 0.000001648 0.000018772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044926 RMS 0.000016636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000024988 RMS 0.000009372 Search for a local minimum. Step number 11 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 7 8 9 10 11 DE= -3.87D-07 DEPred=-4.62D-07 R= 8.38D-01 Trust test= 8.38D-01 RLast= 8.05D-03 DXMaxT set to 2.37D+00 ITU= 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00202 0.00240 0.00364 0.01274 0.01680 Eigenvalues --- 0.02680 0.02698 0.02873 0.03652 0.04145 Eigenvalues --- 0.04483 0.05011 0.05465 0.08262 0.09096 Eigenvalues --- 0.12686 0.13746 0.15168 0.15838 0.15992 Eigenvalues --- 0.16000 0.16079 0.16218 0.21503 0.21947 Eigenvalues --- 0.22419 0.25796 0.27704 0.30400 0.31399 Eigenvalues --- 0.36926 0.37074 0.37215 0.37224 0.37230 Eigenvalues --- 0.37245 0.37253 0.37331 0.37429 0.38184 Eigenvalues --- 0.53955 0.57834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.61414958D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.77931 0.16978 0.04277 0.01070 -0.00256 Iteration 1 RMS(Cart)= 0.00031477 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91728 0.00000 0.00012 -0.00017 -0.00005 2.91722 R2 2.05330 0.00001 -0.00002 0.00004 0.00002 2.05332 R3 2.05547 0.00001 -0.00003 0.00004 0.00001 2.05548 R4 2.85937 0.00001 0.00004 -0.00001 0.00003 2.85940 R5 2.85302 0.00002 0.00005 0.00000 0.00004 2.85306 R6 2.05201 0.00001 -0.00002 0.00004 0.00002 2.05204 R7 2.04817 -0.00001 -0.00001 0.00000 -0.00001 2.04816 R8 2.48774 -0.00001 0.00001 -0.00004 -0.00003 2.48771 R9 2.03490 0.00001 0.00001 0.00001 0.00002 2.03492 R10 2.02846 0.00000 0.00001 -0.00001 0.00000 2.02845 R11 2.02699 0.00001 0.00001 0.00001 0.00002 2.02701 R12 2.48701 -0.00002 -0.00003 0.00000 -0.00003 2.48698 R13 2.03513 -0.00001 0.00000 -0.00001 -0.00001 2.03512 R14 2.02837 0.00000 0.00000 0.00001 0.00001 2.02838 R15 2.03072 0.00000 0.00000 -0.00001 -0.00001 2.03071 A1 1.89542 0.00000 -0.00003 0.00010 0.00006 1.89549 A2 1.90324 0.00002 0.00003 0.00011 0.00014 1.90338 A3 2.00975 -0.00001 -0.00003 -0.00002 -0.00005 2.00970 A4 1.85752 0.00000 0.00009 -0.00011 -0.00002 1.85751 A5 1.89890 0.00001 0.00003 0.00004 0.00007 1.89897 A6 1.89314 -0.00002 -0.00007 -0.00014 -0.00021 1.89293 A7 1.93496 0.00001 0.00009 -0.00005 0.00004 1.93500 A8 1.90259 0.00000 -0.00004 0.00008 0.00004 1.90262 A9 1.91304 0.00001 0.00004 0.00004 0.00007 1.91312 A10 1.91078 0.00000 0.00003 0.00001 0.00004 1.91082 A11 1.91790 -0.00002 -0.00007 -0.00005 -0.00012 1.91778 A12 1.88377 0.00000 -0.00004 -0.00003 -0.00007 1.88369 A13 2.21328 -0.00001 -0.00002 0.00001 -0.00002 2.21326 A14 1.99512 0.00000 0.00003 -0.00006 -0.00004 1.99509 A15 2.07478 0.00001 0.00000 0.00006 0.00005 2.07484 A16 2.11527 0.00000 0.00000 -0.00003 -0.00003 2.11524 A17 2.14354 0.00000 -0.00002 0.00004 0.00003 2.14357 A18 2.02437 0.00000 0.00002 -0.00002 0.00001 2.02438 A19 2.17747 0.00002 0.00005 0.00003 0.00008 2.17755 A20 2.01650 -0.00001 -0.00004 -0.00002 -0.00006 2.01645 A21 2.08911 -0.00001 -0.00001 -0.00002 -0.00003 2.08908 A22 2.12672 0.00000 -0.00001 0.00003 0.00002 2.12674 A23 2.12617 0.00000 -0.00001 0.00000 -0.00002 2.12615 A24 2.03030 0.00000 0.00002 -0.00003 -0.00001 2.03029 D1 1.03634 0.00000 0.00038 -0.00003 0.00035 1.03669 D2 3.14092 0.00000 0.00044 0.00001 0.00045 3.14136 D3 -1.08395 0.00000 0.00039 0.00003 0.00043 -1.08353 D4 -0.98102 -0.00001 0.00028 -0.00002 0.00026 -0.98077 D5 1.12355 0.00000 0.00034 0.00002 0.00036 1.12390 D6 -3.10132 0.00000 0.00029 0.00005 0.00033 -3.10099 D7 -3.11318 0.00001 0.00037 0.00009 0.00046 -3.11272 D8 -1.00860 0.00001 0.00043 0.00012 0.00056 -1.00805 D9 1.04971 0.00001 0.00038 0.00015 0.00053 1.05025 D10 -0.00397 0.00000 -0.00040 0.00037 -0.00004 -0.00401 D11 3.13941 0.00001 -0.00018 0.00045 0.00027 3.13968 D12 2.12782 0.00000 -0.00045 0.00051 0.00007 2.12789 D13 -1.01197 0.00001 -0.00023 0.00060 0.00037 -1.01160 D14 -2.14155 -0.00001 -0.00037 0.00034 -0.00003 -2.14158 D15 1.00184 0.00000 -0.00015 0.00042 0.00028 1.00212 D16 -1.99816 0.00000 -0.00009 0.00004 -0.00005 -1.99821 D17 1.12780 0.00000 -0.00007 -0.00010 -0.00017 1.12763 D18 2.18532 0.00000 -0.00011 -0.00004 -0.00014 2.18518 D19 -0.97191 -0.00001 -0.00009 -0.00017 -0.00027 -0.97217 D20 0.11927 0.00001 -0.00003 0.00002 -0.00001 0.11927 D21 -3.03795 0.00001 -0.00001 -0.00012 -0.00013 -3.03808 D22 -3.14069 0.00002 0.00032 0.00020 0.00052 -3.14017 D23 0.00065 0.00001 0.00020 0.00017 0.00037 0.00103 D24 -0.00096 0.00001 0.00010 0.00010 0.00020 -0.00076 D25 3.14038 0.00000 -0.00003 0.00008 0.00005 3.14043 D26 3.12819 0.00000 0.00006 -0.00013 -0.00007 3.12811 D27 -0.01596 -0.00001 -0.00002 -0.00013 -0.00016 -0.01611 D28 0.00283 0.00000 0.00004 0.00001 0.00005 0.00289 D29 -3.14131 0.00000 -0.00004 0.00001 -0.00003 -3.14134 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001037 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-2.991288D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5438 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0866 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0877 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5131 -DE/DX = 0.0 ! ! R5 R(2,10) 1.5098 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0859 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0838 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3165 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0768 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0734 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0726 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3161 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0769 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5998 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0475 -DE/DX = 0.0 ! ! A3 A(2,1,5) 115.15 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.4283 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.7988 -DE/DX = 0.0 ! ! A6 A(4,1,5) 108.4689 -DE/DX = 0.0 ! ! A7 A(1,2,10) 110.8652 -DE/DX = 0.0 ! ! A8 A(1,2,15) 109.0103 -DE/DX = 0.0 ! ! A9 A(1,2,16) 109.6091 -DE/DX = 0.0 ! ! A10 A(10,2,15) 109.4798 -DE/DX = 0.0 ! ! A11 A(10,2,16) 109.8876 -DE/DX = 0.0 ! ! A12 A(15,2,16) 107.9319 -DE/DX = 0.0 ! ! A13 A(1,5,6) 126.8114 -DE/DX = 0.0 ! ! A14 A(1,5,7) 114.3121 -DE/DX = 0.0 ! ! A15 A(6,5,7) 118.8764 -DE/DX = 0.0 ! ! A16 A(5,6,8) 121.1962 -DE/DX = 0.0 ! ! A17 A(5,6,9) 122.8158 -DE/DX = 0.0 ! ! A18 A(8,6,9) 115.988 -DE/DX = 0.0 ! ! A19 A(2,10,11) 124.7596 -DE/DX = 0.0 ! ! A20 A(2,10,12) 115.5372 -DE/DX = 0.0 ! ! A21 A(11,10,12) 119.6972 -DE/DX = 0.0 ! ! A22 A(10,11,13) 121.8521 -DE/DX = 0.0 ! ! A23 A(10,11,14) 121.8203 -DE/DX = 0.0 ! ! A24 A(13,11,14) 116.3274 -DE/DX = 0.0 ! ! D1 D(3,1,2,10) 59.3781 -DE/DX = 0.0 ! ! D2 D(3,1,2,15) 179.9612 -DE/DX = 0.0 ! ! D3 D(3,1,2,16) -62.1058 -DE/DX = 0.0 ! ! D4 D(4,1,2,10) -56.2085 -DE/DX = 0.0 ! ! D5 D(4,1,2,15) 64.3746 -DE/DX = 0.0 ! ! D6 D(4,1,2,16) -177.6924 -DE/DX = 0.0 ! ! D7 D(5,1,2,10) -178.3719 -DE/DX = 0.0 ! ! D8 D(5,1,2,15) -57.7888 -DE/DX = 0.0 ! ! D9 D(5,1,2,16) 60.1442 -DE/DX = 0.0 ! ! D10 D(2,1,5,6) -0.2277 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) 179.8751 -DE/DX = 0.0 ! ! D12 D(3,1,5,6) 121.9154 -DE/DX = 0.0 ! ! D13 D(3,1,5,7) -57.9819 -DE/DX = 0.0 ! ! D14 D(4,1,5,6) -122.7017 -DE/DX = 0.0 ! ! D15 D(4,1,5,7) 57.4011 -DE/DX = 0.0 ! ! D16 D(1,2,10,11) -114.4863 -DE/DX = 0.0 ! ! D17 D(1,2,10,12) 64.618 -DE/DX = 0.0 ! ! D18 D(15,2,10,11) 125.2095 -DE/DX = 0.0 ! ! D19 D(15,2,10,12) -55.6862 -DE/DX = 0.0 ! ! D20 D(16,2,10,11) 6.8339 -DE/DX = 0.0 ! ! D21 D(16,2,10,12) -174.0619 -DE/DX = 0.0 ! ! D22 D(1,5,6,8) -179.9482 -DE/DX = 0.0 ! ! D23 D(1,5,6,9) 0.0374 -DE/DX = 0.0 ! ! D24 D(7,5,6,8) -0.0552 -DE/DX = 0.0 ! ! D25 D(7,5,6,9) 179.9304 -DE/DX = 0.0 ! ! D26 D(2,10,11,13) 179.2319 -DE/DX = 0.0 ! ! D27 D(2,10,11,14) -0.9142 -DE/DX = 0.0 ! ! D28 D(12,10,11,13) 0.1624 -DE/DX = 0.0 ! ! D29 D(12,10,11,14) -179.9837 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.356478 1.156316 -2.998285 2 6 0 0.144802 0.391944 -1.673856 3 1 0 1.238948 0.757743 -3.491229 4 1 0 0.572840 2.198814 -2.775806 5 6 0 -0.807106 1.103800 -3.964111 6 6 0 -1.952272 0.479281 -3.786279 7 1 0 -0.645897 1.642947 -4.882195 8 1 0 -2.719777 0.501029 -4.536399 9 1 0 -2.179176 -0.076979 -2.897662 10 6 0 1.344538 0.540672 -0.769496 11 6 0 2.140617 -0.444101 -0.411011 12 1 0 1.542692 1.540475 -0.421739 13 1 0 2.989437 -0.283070 0.225925 14 1 0 1.975076 -1.454227 -0.738170 15 1 0 -0.735698 0.785698 -1.175046 16 1 0 -0.031293 -0.656795 -1.883284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543757 0.000000 3 H 1.086558 2.152629 0.000000 4 H 1.087709 2.159234 1.741325 0.000000 5 C 1.513111 2.580337 2.128312 2.124941 0.000000 6 C 2.531726 2.977865 3.216906 3.217769 1.316455 7 H 2.188762 3.533222 2.504199 2.496233 1.076822 8 H 3.501220 4.051157 4.102413 4.101645 2.085464 9 H 2.821468 2.668045 3.568285 3.573188 2.100983 10 C 2.514515 1.509753 2.732417 2.714817 3.892590 11 C 3.526822 2.505399 3.427125 3.877522 4.869250 12 H 2.862390 2.200231 3.182248 2.629764 4.273247 13 H 4.404524 3.486654 4.238483 4.583675 5.821817 14 H 3.813517 2.762926 3.607497 4.411681 4.968977 15 H 2.157408 1.085879 3.043799 2.504316 2.808055 16 H 2.163553 1.083846 2.489963 3.052224 2.833976 6 7 8 9 10 6 C 0.000000 7 H 2.064405 0.000000 8 H 1.073414 2.392600 0.000000 9 H 1.072637 3.040964 1.819835 0.000000 10 C 4.469196 4.700121 5.541642 4.162589 0.000000 11 C 5.384869 5.666738 6.444807 4.997882 1.316067 12 H 4.965988 4.969516 6.014942 4.753805 1.076943 13 H 6.410885 6.558817 7.475939 6.042668 2.091675 14 H 5.334181 5.799563 6.347536 4.880372 2.092410 15 H 2.896978 3.806034 3.913605 2.407332 2.133516 16 H 2.932954 3.828840 3.950635 2.445108 2.137139 11 12 13 14 15 11 C 0.000000 12 H 2.072721 0.000000 13 H 1.073365 2.416166 0.000000 14 H 1.074612 3.042257 1.824833 0.000000 15 H 3.220146 2.515596 4.120875 3.543504 0.000000 16 H 2.632493 3.072709 3.703140 2.443911 1.754586 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531213 -0.816545 0.076294 2 6 0 0.403798 0.357823 -0.283984 3 1 0 -0.204982 -1.241910 1.021410 4 1 0 -0.419353 -1.600874 -0.668975 5 6 0 -1.998261 -0.461421 0.181948 6 6 0 -2.537107 0.726436 0.003917 7 1 0 -2.638258 -1.290634 0.431657 8 1 0 -3.595266 0.877396 0.102546 9 1 0 -1.959574 1.595334 -0.245126 10 6 0 1.834145 -0.110545 -0.402696 11 6 0 2.812885 0.257181 0.396600 12 1 0 2.030200 -0.805924 -1.201331 13 1 0 3.812471 -0.115000 0.276503 14 1 0 2.655550 0.948525 1.204115 15 1 0 0.083955 0.787693 -1.228466 16 1 0 0.329775 1.127816 0.475196 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5469657 1.5420347 1.4522400 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17386 -11.17283 -11.16970 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15600 -1.10019 -1.05218 -0.97379 -0.87779 Alpha occ. eigenvalues -- -0.76264 -0.74046 -0.65814 -0.64115 -0.60016 Alpha occ. eigenvalues -- -0.59727 -0.56298 -0.50647 -0.50330 -0.48489 Alpha occ. eigenvalues -- -0.46505 -0.36352 -0.36027 Alpha virt. eigenvalues -- 0.19058 0.19465 0.27720 0.29555 0.30168 Alpha virt. eigenvalues -- 0.31644 0.33335 0.34887 0.37022 0.37759 Alpha virt. eigenvalues -- 0.38551 0.40316 0.42079 0.51827 0.52922 Alpha virt. eigenvalues -- 0.60224 0.61152 0.87164 0.89735 0.92707 Alpha virt. eigenvalues -- 0.96654 0.97536 0.99316 1.03590 1.07126 Alpha virt. eigenvalues -- 1.07812 1.09912 1.11735 1.12616 1.13441 Alpha virt. eigenvalues -- 1.17592 1.20394 1.29481 1.33209 1.33785 Alpha virt. eigenvalues -- 1.36372 1.39251 1.39777 1.40968 1.43592 Alpha virt. eigenvalues -- 1.44922 1.49758 1.62174 1.63103 1.67519 Alpha virt. eigenvalues -- 1.73420 1.76181 1.99738 2.08581 2.22875 Alpha virt. eigenvalues -- 2.62219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.454890 0.243074 0.381405 0.384065 0.270213 -0.070854 2 C 0.243074 5.442611 -0.043925 -0.044992 -0.065701 -0.005000 3 H 0.381405 -0.043925 0.503682 -0.027952 -0.046854 0.000891 4 H 0.384065 -0.044992 -0.027952 0.515687 -0.048969 0.001086 5 C 0.270213 -0.065701 -0.046854 -0.048969 5.243211 0.546097 6 C -0.070854 -0.005000 0.000891 0.001086 0.546097 5.208910 7 H -0.041552 0.002252 -0.000703 -0.000781 0.403692 -0.044313 8 H 0.002538 0.000052 -0.000050 -0.000052 -0.051175 0.397240 9 H -0.002890 0.000924 0.000057 0.000055 -0.051097 0.398957 10 C -0.087255 0.281979 0.000278 -0.000280 0.003911 -0.000019 11 C 0.000864 -0.080904 0.000937 0.000221 -0.000027 0.000000 12 H -0.000212 -0.040218 0.000202 0.001521 -0.000039 0.000000 13 H -0.000070 0.002644 -0.000011 0.000000 0.000001 0.000000 14 H 0.000070 -0.001942 0.000070 0.000004 -0.000002 0.000000 15 H -0.049087 0.385756 0.003378 -0.001965 0.000402 0.000796 16 H -0.042670 0.391878 -0.002017 0.003088 -0.000166 0.000923 7 8 9 10 11 12 1 C -0.041552 0.002538 -0.002890 -0.087255 0.000864 -0.000212 2 C 0.002252 0.000052 0.000924 0.281979 -0.080904 -0.040218 3 H -0.000703 -0.000050 0.000057 0.000278 0.000937 0.000202 4 H -0.000781 -0.000052 0.000055 -0.000280 0.000221 0.001521 5 C 0.403692 -0.051175 -0.051097 0.003911 -0.000027 -0.000039 6 C -0.044313 0.397240 0.398957 -0.000019 0.000000 0.000000 7 H 0.461660 -0.002687 0.002226 -0.000037 0.000000 0.000000 8 H -0.002687 0.465272 -0.022204 0.000000 0.000000 0.000000 9 H 0.002226 -0.022204 0.464372 0.000034 -0.000001 0.000000 10 C -0.000037 0.000000 0.000034 5.262832 0.545333 0.398017 11 C 0.000000 0.000000 -0.000001 0.545333 5.196000 -0.041032 12 H 0.000000 0.000000 0.000000 0.398017 -0.041032 0.459665 13 H 0.000000 0.000000 0.000000 -0.051234 0.395942 -0.002103 14 H 0.000000 0.000000 0.000000 -0.054685 0.399761 0.002307 15 H -0.000012 -0.000017 0.000505 -0.046802 0.001046 -0.000628 16 H -0.000008 -0.000016 0.000387 -0.048429 0.001749 0.002178 13 14 15 16 1 C -0.000070 0.000070 -0.049087 -0.042670 2 C 0.002644 -0.001942 0.385756 0.391878 3 H -0.000011 0.000070 0.003378 -0.002017 4 H 0.000000 0.000004 -0.001965 0.003088 5 C 0.000001 -0.000002 0.000402 -0.000166 6 C 0.000000 0.000000 0.000796 0.000923 7 H 0.000000 0.000000 -0.000012 -0.000008 8 H 0.000000 0.000000 -0.000017 -0.000016 9 H 0.000000 0.000000 0.000505 0.000387 10 C -0.051234 -0.054685 -0.046802 -0.048429 11 C 0.395942 0.399761 0.001046 0.001749 12 H -0.002103 0.002307 -0.000628 0.002178 13 H 0.466404 -0.021590 -0.000061 0.000056 14 H -0.021590 0.468377 0.000060 0.002214 15 H -0.000061 0.000060 0.505920 -0.024279 16 H 0.000056 0.002214 -0.024279 0.492977 Mulliken charges: 1 1 C -0.442529 2 C -0.468489 3 H 0.230612 4 H 0.219266 5 C -0.203496 6 C -0.434712 7 H 0.220262 8 H 0.211099 9 H 0.208674 10 C -0.203641 11 C -0.419890 12 H 0.220342 13 H 0.210023 14 H 0.205357 15 H 0.224987 16 H 0.222135 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007349 2 C -0.021367 5 C 0.016765 6 C -0.014939 10 C 0.016701 11 C -0.004509 Electronic spatial extent (au): = 850.9726 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0281 Y= -0.2910 Z= -0.0437 Tot= 0.2956 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4139 YY= -38.1408 ZZ= -40.2050 XY= -0.2812 XZ= -0.0032 YZ= 0.8478 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5060 YY= 0.7791 ZZ= -1.2851 XY= -0.2812 XZ= -0.0032 YZ= 0.8478 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6013 YYY= -0.0918 ZZZ= -0.7329 XYY= -4.5046 XXY= -2.5085 XXZ= 3.7571 XZZ= 4.2684 YZZ= -0.6313 YYZ= 0.0363 XYZ= 5.0323 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -891.9457 YYYY= -142.4372 ZZZZ= -81.5610 XXXY= -13.2929 XXXZ= 0.6655 YYYX= -0.3566 YYYZ= 1.4748 ZZZX= 1.0829 ZZZY= 1.7993 XXYY= -182.5985 XXZZ= -185.1185 YYZZ= -35.7254 XXYZ= 5.6782 YYXZ= 0.7694 ZZXY= 1.9133 N-N= 2.153709330069D+02 E-N=-9.689093453607D+02 KE= 2.312798041864D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RHF|3-21G|C6H10|CAH12|10-Nov-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,0.356478082,1.1563158058,-2.9982852616|C,0.144801877 7,0.3919440403,-1.6738555178|H,1.2389484208,0.7577433655,-3.491229102| H,0.5728401892,2.1988135462,-2.775806258|C,-0.8071059891,1.1037996628, -3.9641114358|C,-1.9522720921,0.4792809754,-3.7862790244|H,-0.64589673 15,1.6429471964,-4.8821949794|H,-2.7197773753,0.5010285596,-4.53639912 |H,-2.1791762516,-0.0769786468,-2.8976622948|C,1.3445381895,0.54067211 36,-0.7694956252|C,2.1406168168,-0.4441011758,-0.4110105475|H,1.542692 0463,1.5404751926,-0.4217385153|H,2.989436733,-0.283070226,0.225925057 5|H,1.9750757782,-1.4542269889,-0.7381697317|H,-0.7356978354,0.7856982 053,-1.1750459546|H,-0.0312930085,-0.656794686,-1.8832843693||Version= EM64W-G09RevD.01|State=1-A|HF=-231.6909705|RMSD=7.822e-009|RMSF=1.664e -005|Dipole=0.0525797,0.0951644,-0.0413314|Quadrupole=0.0420202,0.4191 92,-0.4612122,0.6138406,0.6550456,-0.3673257|PG=C01 [X(C6H10)]||@ AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION. Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 10 15:31:56 2015.