Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6300. 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\Antistructure1 C2.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 -4.5975 0.80503 -1.58946 H -5.22665 1.49342 -1.06487 H -4.14506 1.09262 -2.51547 C -4.37369 -0.43109 -1.08105 H -3.73743 -0.96997 -1.75163 C -4.74869 -0.78545 0.15046 H -4.52062 -1.2373 -0.79226 H -5.73458 -1.07038 0.45334 C -3.73101 -1.25743 1.20552 H -2.84699 -0.67394 1.35702 H -3.49562 -2.11282 0.60737 C -4.4215 -1.68782 2.51304 H -5.47328 -1.74503 2.32497 C -4.21267 -2.02215 3.80965 H -3.21929 -2.02849 4.2072 H -5.04118 -2.27978 4.43582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.3352 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 108.8115 estimate D2E/DX2 ! ! A5 A(1,4,6) 122.8 estimate D2E/DX2 ! ! A6 A(5,4,6) 127.6898 estimate D2E/DX2 ! ! A7 A(4,6,7) 40.5002 estimate D2E/DX2 ! ! A8 A(4,6,8) 126.1946 estimate D2E/DX2 ! ! A9 A(4,6,9) 121.846 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 118.4141 estimate D2E/DX2 ! ! A14 A(6,9,11) 90.4242 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.78 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 113.7422 estimate D2E/DX2 ! ! A18 A(11,9,12) 110.478 estimate D2E/DX2 ! ! A19 A(9,12,13) 107.845 estimate D2E/DX2 ! ! A20 A(9,12,14) 144.31 estimate D2E/DX2 ! ! A21 A(13,12,14) 107.845 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.1633 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -9.7483 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.8367 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 170.2517 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 156.802 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 79.5559 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -120.266 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -33.8767 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -111.1228 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 49.0552 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 48.2769 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -64.243 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -176.5588 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 91.4035 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -21.1165 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -133.4322 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -148.5965 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 98.8835 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -13.4322 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 11.1288 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -168.8712 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 148.4823 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -31.5177 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -87.9462 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 92.0538 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 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 -4.597501 0.805026 -1.589461 2 1 0 -5.226648 1.493416 -1.064872 3 1 0 -4.145062 1.092616 -2.515469 4 6 0 -4.373692 -0.431093 -1.081046 5 1 0 -3.737435 -0.969972 -1.751633 6 6 0 -4.748689 -0.785446 0.150456 7 1 0 -4.520621 -1.237296 -0.792262 8 1 0 -5.734576 -1.070383 0.453338 9 6 0 -3.731013 -1.257428 1.205524 10 1 0 -2.846993 -0.673942 1.357021 11 1 0 -3.495615 -2.112824 0.607372 12 6 0 -4.421496 -1.687816 2.513041 13 1 0 -5.473283 -1.745028 2.324969 14 6 0 -4.212675 -2.022147 3.809645 15 1 0 -3.219293 -2.028487 4.207202 16 1 0 -5.041183 -2.279779 4.435825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 1.979048 2.959337 2.236934 1.070000 0.000000 6 C 2.362154 2.626533 3.316420 1.335210 2.162089 7 H 2.193745 2.833651 2.922153 0.868877 1.266979 8 H 2.997187 3.022585 4.002366 2.148263 2.976669 9 C 3.580008 3.867656 4.420400 2.514809 2.971103 10 H 3.732744 4.028122 4.449932 2.886859 3.247192 11 H 3.814980 4.335648 4.522031 2.539683 2.632393 12 C 4.803723 4.854891 5.752663 3.807768 4.378434 13 H 4.753160 4.694611 5.765955 3.812671 4.498062 14 C 6.106664 6.094936 7.050773 5.145507 5.679854 15 H 6.597693 6.650416 7.469447 5.643569 6.074261 16 H 6.783579 6.673010 7.777954 5.856539 6.457553 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.254924 2.781693 3.051548 1.070000 0.000000 11 H 1.881728 1.943235 2.474542 1.070000 1.747303 12 C 2.550124 3.337337 2.519480 1.540000 2.200769 13 H 2.484822 3.298861 2.006594 2.127537 2.996923 14 C 3.899540 4.678501 3.806157 2.756491 3.114179 15 H 4.510143 5.226287 4.619102 3.141092 3.177567 16 H 4.547853 5.356365 4.219435 3.632711 4.107580 11 12 13 14 15 11 H 0.000000 12 C 2.160893 0.000000 13 H 2.645105 1.070000 0.000000 14 C 3.282827 1.355200 1.967280 0.000000 15 H 3.611404 2.105120 2.950190 1.070000 0.000000 16 H 4.132034 2.105120 2.219996 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.906845 -0.336782 0.446763 2 1 0 -2.752147 -1.288255 0.911162 3 1 0 -3.843055 0.168504 0.561205 4 6 0 -1.917029 0.228333 -0.286364 5 1 0 -2.266280 1.161509 -0.676372 6 6 0 -0.671800 -0.252792 -0.313032 7 1 0 -1.325681 0.346035 -0.911986 8 1 0 -0.329800 -1.089442 -0.885704 9 6 0 0.535855 0.593172 0.131393 10 1 0 0.475663 1.116757 1.062594 11 1 0 0.363600 1.276491 -0.673780 12 6 0 1.865230 -0.156756 -0.073474 13 1 0 1.663318 -1.027239 -0.662023 14 6 0 3.191814 -0.140983 0.203103 15 1 0 3.607198 0.653735 0.786866 16 1 0 3.823835 -0.923247 -0.162289 --------------------------------------------------------------------- Rotational constants (GHZ): 17.8089428 1.2953366 1.2758817 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 215.3120333985 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= 6.01D-03 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=4722349. 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) = -231.298087338 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.9969 ********************************************************************** 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 -- -11.20813 -11.18076 -11.17632 -11.17175 -11.16249 Alpha occ. eigenvalues -- -11.14910 -1.26101 -1.05530 -0.98650 -0.94130 Alpha occ. eigenvalues -- -0.78179 -0.76003 -0.67627 -0.66906 -0.62504 Alpha occ. eigenvalues -- -0.58170 -0.57332 -0.55145 -0.53118 -0.46384 Alpha occ. eigenvalues -- -0.40083 -0.34988 -0.26910 Alpha virt. eigenvalues -- 0.13110 0.18362 0.26339 0.28274 0.30122 Alpha virt. eigenvalues -- 0.32172 0.33490 0.36032 0.36771 0.38799 Alpha virt. eigenvalues -- 0.39471 0.42942 0.47582 0.51005 0.53618 Alpha virt. eigenvalues -- 0.55423 0.62467 0.88593 0.91204 0.92689 Alpha virt. eigenvalues -- 0.98612 0.99958 1.00819 1.01806 1.04924 Alpha virt. eigenvalues -- 1.06771 1.07641 1.10579 1.12892 1.14881 Alpha virt. eigenvalues -- 1.23904 1.26601 1.27628 1.31100 1.33262 Alpha virt. eigenvalues -- 1.34430 1.35173 1.38194 1.41208 1.44095 Alpha virt. eigenvalues -- 1.45491 1.56948 1.60475 1.66604 1.71989 Alpha virt. eigenvalues -- 1.77973 1.84652 1.99822 2.07769 2.15975 Alpha virt. eigenvalues -- 2.56494 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.201549 0.394786 0.381005 0.485377 -0.078994 -0.135853 2 H 0.394786 0.445250 -0.015612 -0.057449 0.003574 0.008975 3 H 0.381005 -0.015612 0.485600 -0.062387 0.008405 0.004894 4 C 0.485377 -0.057449 -0.062387 5.897604 0.476218 0.099612 5 H -0.078994 0.003574 0.008405 0.476218 0.631314 -0.070103 6 C -0.135853 0.008975 0.004894 0.099612 -0.070103 5.849543 7 H 0.053756 -0.002639 -0.004859 -0.228131 -0.187083 0.207769 8 H -0.003768 0.000789 0.000032 -0.030327 0.003992 0.403921 9 C -0.001116 0.000035 -0.000007 -0.077031 0.006734 0.241425 10 H 0.001445 -0.000025 -0.000027 -0.003644 -0.001361 -0.028959 11 H -0.000970 0.000025 0.000028 0.022127 0.008541 -0.131340 12 C -0.000046 0.000000 0.000000 0.003909 -0.000042 -0.062238 13 H -0.000004 0.000001 0.000000 0.000425 0.000003 -0.002651 14 C 0.000000 0.000000 0.000000 -0.000030 0.000000 0.001067 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000017 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000034 7 8 9 10 11 12 1 C 0.053756 -0.003768 -0.001116 0.001445 -0.000970 -0.000046 2 H -0.002639 0.000789 0.000035 -0.000025 0.000025 0.000000 3 H -0.004859 0.000032 -0.000007 -0.000027 0.000028 0.000000 4 C -0.228131 -0.030327 -0.077031 -0.003644 0.022127 0.003909 5 H -0.187083 0.003992 0.006734 -0.001361 0.008541 -0.000042 6 C 0.207769 0.403921 0.241425 -0.028959 -0.131340 -0.062238 7 H 0.874844 -0.023229 -0.040137 0.007138 -0.029453 0.000471 8 H -0.023229 0.443330 -0.047367 0.000983 0.006064 -0.000811 9 C -0.040137 -0.047367 5.449107 0.385857 0.387224 0.264621 10 H 0.007138 0.000983 0.385857 0.471990 -0.029822 -0.034759 11 H -0.029453 0.006064 0.387224 -0.029822 0.579901 -0.042683 12 C 0.000471 -0.000811 0.264621 -0.034759 -0.042683 5.215935 13 H 0.000157 0.005623 -0.063976 0.002301 0.002701 0.397044 14 C 0.000013 0.000202 -0.023634 0.000121 -0.002075 0.550948 15 H 0.000000 0.000003 -0.001021 0.000493 0.000095 -0.057947 16 H 0.000000 -0.000013 0.001393 -0.000019 -0.000026 -0.053625 13 14 15 16 1 C -0.000004 0.000000 0.000000 0.000000 2 H 0.000001 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000425 -0.000030 0.000001 0.000000 5 H 0.000003 0.000000 0.000000 0.000000 6 C -0.002651 0.001067 -0.000017 -0.000034 7 H 0.000157 0.000013 0.000000 0.000000 8 H 0.005623 0.000202 0.000003 -0.000013 9 C -0.063976 -0.023634 -0.001021 0.001393 10 H 0.002301 0.000121 0.000493 -0.000019 11 H 0.002701 -0.002075 0.000095 -0.000026 12 C 0.397044 0.550948 -0.057947 -0.053625 13 H 0.526196 -0.068711 0.003989 -0.004863 14 C -0.068711 5.192293 0.390070 0.406171 15 H 0.003989 0.390070 0.481455 -0.020255 16 H -0.004863 0.406171 -0.020255 0.451325 Mulliken charges: 1 1 C -0.297167 2 H 0.222291 3 H 0.202929 4 C -0.526274 5 H 0.198802 6 C -0.386010 7 H 0.371382 8 H 0.240574 9 C -0.482109 10 H 0.228288 11 H 0.229663 12 C -0.180777 13 H 0.201765 14 C -0.446435 15 H 0.203134 16 H 0.219945 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.128052 4 C 0.043909 6 C -0.145437 9 C -0.024158 12 C 0.020988 14 C -0.023355 Electronic spatial extent (au): = 947.0068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9970 Y= 0.5087 Z= -1.0295 Tot= 1.5207 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6212 YY= -38.6706 ZZ= -40.2170 XY= -1.7152 XZ= 0.7811 YZ= 0.5191 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8818 YY= -0.1677 ZZ= -1.7141 XY= -1.7152 XZ= 0.7811 YZ= 0.5191 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4256 YYY= -1.1715 ZZZ= -0.8745 XYY= -0.6303 XXY= -1.6179 XXZ= 4.3195 XZZ= -2.8479 YZZ= 0.8259 YYZ= -0.8045 XYZ= 7.1734 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1071.3472 YYYY= -101.0908 ZZZZ= -81.3168 XXXY= -23.3537 XXXZ= -10.4354 YYYX= -1.3316 YYYZ= 0.7461 ZZZX= 1.4718 ZZZY= 1.0207 XXYY= -200.7513 XXZZ= -213.7447 YYZZ= -27.0941 XXYZ= 3.7177 YYXZ= -1.7632 ZZXY= 2.0599 N-N= 2.153120333985D+02 E-N=-9.681901702456D+02 KE= 2.320222437815D+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 -0.003211977 -0.025739302 -0.005597072 2 1 0.003566594 0.003683425 0.002189446 3 1 -0.010239444 0.000088317 -0.010099361 4 6 0.113693969 0.477074290 -0.239996867 5 1 0.036315251 -0.006737539 -0.013252978 6 6 -0.055214885 -0.027043253 0.180683846 7 1 -0.101544421 -0.402878434 0.112629272 8 1 -0.009749528 0.018905744 -0.013337991 9 6 0.002573897 -0.024113706 -0.004697062 10 1 0.001640076 0.012229320 -0.001127611 11 1 0.035784635 -0.031740131 0.023714202 12 6 -0.037211970 -0.010752315 0.022558536 13 1 -0.009318855 -0.000132086 -0.007272312 14 6 0.030899788 0.019355838 -0.055979552 15 1 0.000892595 -0.001912501 0.009072572 16 1 0.001124276 -0.000287665 0.000512932 ------------------------------------------------------------------- Cartesian Forces: Max 0.477074290 RMS 0.105404563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.404384842 RMS 0.080558543 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 0.01215 0.02599 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.02902 0.02946 Eigenvalues --- 0.03205 0.05417 0.06207 0.08103 0.08616 Eigenvalues --- 0.13124 0.15550 0.15863 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.20108 0.21927 Eigenvalues --- 0.22000 0.22021 0.28519 0.28519 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.53930 Eigenvalues --- 0.53930 0.58292 RFO step: Lambda=-5.67171462D-01 EMin= 2.36824094D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.452 Iteration 1 RMS(Cart)= 0.07381582 RMS(Int)= 0.00418925 Iteration 2 RMS(Cart)= 0.00387340 RMS(Int)= 0.00093767 Iteration 3 RMS(Cart)= 0.00003312 RMS(Int)= 0.00093723 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00093723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00135 0.00000 0.00065 0.00065 2.02266 R2 2.02201 0.00443 0.00000 0.00214 0.00214 2.02414 R3 2.56096 -0.01334 0.00000 -0.00545 -0.00545 2.55550 R4 2.02201 0.03329 0.00000 0.01603 0.01603 2.03804 R5 2.52318 0.40438 0.00000 0.15907 0.15907 2.68225 R6 2.02201 0.04926 0.00000 0.02372 0.02372 2.04573 R7 2.02201 0.00017 0.00000 0.00008 0.00008 2.02209 R8 2.91018 0.01983 0.00000 0.01052 0.01052 2.92070 R9 2.02201 0.00786 0.00000 0.00379 0.00379 2.02579 R10 2.02201 0.01999 0.00000 0.00963 0.00963 2.03163 R11 2.91018 -0.02206 0.00000 -0.01171 -0.01171 2.89847 R12 2.02201 0.01045 0.00000 0.00503 0.00503 2.02704 R13 2.56096 -0.04355 0.00000 -0.01781 -0.01781 2.54315 R14 2.02201 0.00421 0.00000 0.00203 0.00203 2.02403 R15 2.02201 -0.00050 0.00000 -0.00024 -0.00024 2.02177 A1 2.09440 -0.00360 0.00000 -0.00224 -0.00224 2.09215 A2 2.09440 -0.00062 0.00000 -0.00038 -0.00039 2.09401 A3 2.09440 0.00421 0.00000 0.00262 0.00262 2.09701 A4 1.89912 -0.01091 0.00000 -0.00627 -0.00627 1.89285 A5 2.14326 0.02013 0.00000 0.01160 0.01160 2.15486 A6 2.22861 -0.00819 0.00000 -0.00458 -0.00459 2.22402 A7 0.70686 0.30238 0.00000 0.21189 0.21360 0.92046 A8 2.20251 0.04982 0.00000 0.03104 0.03058 2.23309 A9 2.12661 -0.02430 0.00000 -0.00853 -0.00775 2.11886 A10 1.91063 -0.07577 0.00000 -0.05608 -0.06021 1.85042 A11 1.91063 -0.15722 0.00000 -0.10068 -0.10378 1.80685 A12 1.91063 -0.00146 0.00000 -0.00413 -0.00620 1.90444 A13 2.06672 -0.01327 0.00000 -0.00908 -0.00908 2.05764 A14 1.57820 0.04738 0.00000 0.03220 0.03226 1.61046 A15 1.95093 -0.01009 0.00000 -0.00543 -0.00545 1.94548 A16 1.91063 -0.01051 0.00000 -0.00674 -0.00671 1.90392 A17 1.98518 0.01016 0.00000 0.00507 0.00500 1.99018 A18 1.92821 -0.01935 0.00000 -0.01259 -0.01260 1.91561 A19 1.88225 0.02236 0.00000 0.01259 0.01259 1.89484 A20 2.51868 -0.05569 0.00000 -0.03201 -0.03201 2.48668 A21 1.88225 0.03332 0.00000 0.01941 0.01941 1.90166 A22 2.09440 0.01042 0.00000 0.00648 0.00648 2.10088 A23 2.09440 -0.00406 0.00000 -0.00252 -0.00252 2.09187 A24 2.09440 -0.00636 0.00000 -0.00396 -0.00396 2.09044 D1 3.12699 0.00188 0.00000 0.00142 0.00142 3.12841 D2 -0.17014 0.00724 0.00000 0.00552 0.00552 -0.16462 D3 -0.01460 0.00881 0.00000 0.00670 0.00670 -0.00790 D4 2.97145 0.01417 0.00000 0.01080 0.01081 2.98226 D5 2.73671 0.02081 0.00000 0.01182 0.01081 2.74752 D6 1.38851 -0.07839 0.00000 -0.05748 -0.05771 1.33080 D7 -2.09904 0.01376 0.00000 0.01254 0.01377 -2.08527 D8 -0.59126 0.02775 0.00000 0.01701 0.01601 -0.57525 D9 -1.93946 -0.07145 0.00000 -0.05228 -0.05251 -1.99197 D10 0.85618 0.02070 0.00000 0.01774 0.01897 0.87514 D11 0.84259 -0.11388 0.00000 -0.08190 -0.08091 0.76168 D12 -1.12125 -0.12650 0.00000 -0.09093 -0.08989 -1.21114 D13 -3.08153 -0.12427 0.00000 -0.09027 -0.08923 3.11242 D14 1.59529 0.16486 0.00000 0.11721 0.11508 1.71037 D15 -0.36855 0.15224 0.00000 0.10819 0.10611 -0.26245 D16 -2.32883 0.15446 0.00000 0.10884 0.10676 -2.22207 D17 -2.59350 -0.02512 0.00000 -0.01565 -0.01461 -2.60810 D18 1.72584 -0.03774 0.00000 -0.02468 -0.02358 1.70226 D19 -0.23444 -0.03551 0.00000 -0.02402 -0.02293 -0.25736 D20 0.19423 0.02156 0.00000 0.01522 0.01522 0.20945 D21 -2.94736 0.02140 0.00000 0.01509 0.01509 -2.93226 D22 2.59150 0.00121 0.00000 0.00088 0.00086 2.59236 D23 -0.55009 0.00105 0.00000 0.00076 0.00073 -0.54936 D24 -1.53495 -0.02015 0.00000 -0.01402 -0.01400 -1.54895 D25 1.60664 -0.02031 0.00000 -0.01415 -0.01413 1.59252 D26 0.00000 0.00049 0.00000 0.00037 0.00037 0.00037 D27 3.14159 0.00030 0.00000 0.00023 0.00023 -3.14136 D28 3.14159 0.00033 0.00000 0.00025 0.00025 -3.14135 D29 0.00000 0.00014 0.00000 0.00011 0.00011 0.00010 Item Value Threshold Converged? Maximum Force 0.404385 0.000450 NO RMS Force 0.080559 0.000300 NO Maximum Displacement 0.376747 0.001800 NO RMS Displacement 0.075358 0.001200 NO Predicted change in Energy=-2.433741D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.588401 0.865641 -1.602587 2 1 0 -5.244866 1.521735 -1.069456 3 1 0 -4.125856 1.195884 -2.510503 4 6 0 -4.349459 -0.379615 -1.132483 5 1 0 -3.679572 -0.879163 -1.814268 6 6 0 -4.768692 -0.826719 0.147753 7 1 0 -4.537213 -1.436662 -0.716137 8 1 0 -5.753122 -1.111818 0.455343 9 6 0 -3.749686 -1.301017 1.208626 10 1 0 -2.859399 -0.719453 1.344145 11 1 0 -3.509944 -2.184785 0.645328 12 6 0 -4.444611 -1.693656 2.518384 13 1 0 -5.500825 -1.751798 2.340518 14 6 0 -4.201483 -1.990593 3.808281 15 1 0 -3.198915 -1.986861 4.185166 16 1 0 -5.013727 -2.231705 4.461542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070343 0.000000 3 H 1.071130 1.853369 0.000000 4 C 1.352314 2.102584 2.105026 0.000000 5 H 1.978666 2.961284 2.233771 1.078484 0.000000 6 C 2.441368 2.687672 3.401542 1.419388 2.244651 7 H 2.467593 3.062307 3.212361 1.151497 1.500748 8 H 3.082530 3.085278 4.095085 2.242227 3.082997 9 C 3.647022 3.923411 4.495324 2.586407 3.052993 10 H 3.766325 4.066799 4.486730 2.910233 3.267072 11 H 3.939708 4.437199 4.665570 2.669090 2.789810 12 C 4.853152 4.883825 5.808679 3.881313 4.474434 13 H 4.819915 4.733863 5.840529 3.907719 4.619600 14 C 6.130683 6.100608 7.077174 5.198875 5.755061 15 H 6.600419 6.641326 7.471350 5.673128 6.119741 16 H 6.822619 6.688324 7.819597 5.929976 6.557068 6 7 8 9 10 6 C 0.000000 7 H 1.082552 0.000000 8 H 1.070044 1.719396 0.000000 9 C 1.545569 2.084061 2.148718 0.000000 10 H 2.255717 2.752128 3.052467 1.072004 0.000000 11 H 1.917387 1.862407 2.493833 1.075094 1.748929 12 C 2.544897 3.246036 2.511349 1.533804 2.200184 13 H 2.489981 3.220403 2.006767 2.133277 3.005932 14 C 3.882756 4.570548 3.797634 2.727241 3.080415 15 H 4.484510 5.110433 4.604481 3.103791 3.129376 16 H 4.543436 5.259993 4.224984 3.611848 4.079976 11 12 13 14 15 11 H 0.000000 12 C 2.150151 0.000000 13 H 2.650425 1.072662 0.000000 14 C 3.243487 1.345777 1.974751 0.000000 15 H 3.558983 2.101401 2.959183 1.071073 0.000000 16 H 4.102080 2.095055 2.228524 1.069872 1.851992 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.937606 -0.383979 0.450694 2 1 0 -2.764797 -1.378675 0.806153 3 1 0 -3.875897 0.095677 0.642683 4 6 0 -1.974244 0.262030 -0.244547 5 1 0 -2.347058 1.235713 -0.520374 6 6 0 -0.647478 -0.223795 -0.379930 7 1 0 -1.160181 0.472472 -1.031287 8 1 0 -0.297422 -1.014645 -1.010018 9 6 0 0.563488 0.587180 0.134525 10 1 0 0.484550 1.049304 1.098580 11 1 0 0.438919 1.336842 -0.625946 12 6 0 1.880307 -0.166274 -0.090975 13 1 0 1.691577 -0.995884 -0.744222 14 6 0 3.185186 -0.157001 0.238145 15 1 0 3.574362 0.600099 0.888176 16 1 0 3.838032 -0.909872 -0.151219 --------------------------------------------------------------------- Rotational constants (GHZ): 16.7936835 1.2746817 1.2569652 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 212.3849271131 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= 6.60D-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\Antistructure1C2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999356 -0.035865 0.001305 0.000131 Ang= -4.11 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=4722219. 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) = -231.456335799 A.U. after 14 cycles NFock= 14 Conv=0.78D-08 -V/T= 1.9997 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 -0.002006860 -0.028876640 0.003751435 2 1 0.002847356 0.004821422 0.000917866 3 1 -0.008538096 0.000972106 -0.007678980 4 6 0.039779019 0.219671656 -0.087079087 5 1 0.014718342 -0.011610272 0.005644623 6 6 -0.010974271 -0.047934929 0.046373480 7 1 -0.050180344 -0.138985902 0.047969225 8 1 -0.012483458 0.025125066 -0.012160695 9 6 0.008132785 -0.017904727 0.000476474 10 1 0.000842629 0.010483989 0.000261827 11 1 0.029818353 -0.021912200 0.026837192 12 6 -0.034401052 -0.006378503 0.018515001 13 1 -0.007069545 -0.000452144 -0.006111582 14 6 0.027709410 0.015023093 -0.047062388 15 1 0.000548225 -0.001372980 0.008078358 16 1 0.001257508 -0.000669035 0.001267251 ------------------------------------------------------------------- Cartesian Forces: Max 0.219671656 RMS 0.044717160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.148256153 RMS 0.032292851 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= -1.58D-01 DEPred=-2.43D-01 R= 6.50D-01 TightC=F SS= 1.41D+00 RLast= 3.99D-01 DXNew= 5.0454D-01 1.1961D+00 Trust test= 6.50D-01 RLast= 3.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.606 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11899936 RMS(Int)= 0.02773742 Iteration 2 RMS(Cart)= 0.03850996 RMS(Int)= 0.00445583 Iteration 3 RMS(Cart)= 0.00133335 RMS(Int)= 0.00424505 Iteration 4 RMS(Cart)= 0.00001810 RMS(Int)= 0.00424504 Iteration 5 RMS(Cart)= 0.00000026 RMS(Int)= 0.00424504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02266 0.00167 0.00130 0.00000 0.00130 2.02395 R2 2.02414 0.00312 0.00427 0.00000 0.00427 2.02841 R3 2.55550 -0.01885 -0.01091 0.00000 -0.01091 2.54460 R4 2.03804 0.01095 0.03207 0.00000 0.03207 2.07011 R5 2.68225 0.14826 0.31815 0.00000 0.31815 3.00040 R6 2.04573 0.02930 0.04744 0.00000 0.04744 2.09317 R7 2.02209 0.00129 0.00017 0.00000 0.00017 2.02226 R8 2.92070 0.02636 0.02105 0.00000 0.02105 2.94175 R9 2.02579 0.00642 0.00757 0.00000 0.00757 2.03337 R10 2.03163 0.01060 0.01925 0.00000 0.01925 2.05089 R11 2.89847 -0.01777 -0.02342 0.00000 -0.02342 2.87505 R12 2.02704 0.00800 0.01006 0.00000 0.01006 2.03710 R13 2.54315 -0.03368 -0.03561 0.00000 -0.03561 2.50754 R14 2.02403 0.00335 0.00406 0.00000 0.00406 2.02809 R15 2.02177 -0.00003 -0.00048 0.00000 -0.00048 2.02128 A1 2.09215 -0.00491 -0.00448 0.00000 -0.00451 2.08765 A2 2.09401 0.00159 -0.00077 0.00000 -0.00080 2.09321 A3 2.09701 0.00329 0.00523 0.00000 0.00521 2.10222 A4 1.89285 0.00575 -0.01254 0.00000 -0.01257 1.88028 A5 2.15486 0.01632 0.02320 0.00000 0.02317 2.17804 A6 2.22402 -0.02117 -0.00918 0.00000 -0.00920 2.21482 A7 0.92046 0.11159 0.42719 0.00000 0.43003 1.35049 A8 2.23309 0.00071 0.06117 0.00000 0.05850 2.29159 A9 2.11886 -0.00657 -0.01551 0.00000 -0.01881 2.10004 A10 1.85042 -0.03760 -0.12043 0.00000 -0.14526 1.70516 A11 1.80685 -0.05310 -0.20756 0.00000 -0.21620 1.59066 A12 1.90444 0.01539 -0.01239 0.00000 -0.01793 1.88651 A13 2.05764 -0.01218 -0.01815 0.00000 -0.01814 2.03950 A14 1.61046 0.04256 0.06451 0.00000 0.06482 1.67527 A15 1.94548 -0.00649 -0.01090 0.00000 -0.01103 1.93445 A16 1.90392 -0.00877 -0.01343 0.00000 -0.01327 1.89065 A17 1.99018 0.00651 0.01001 0.00000 0.00959 1.99977 A18 1.91561 -0.01728 -0.02520 0.00000 -0.02524 1.89036 A19 1.89484 0.02075 0.02519 0.00000 0.02519 1.92003 A20 2.48668 -0.05100 -0.06401 0.00000 -0.06401 2.42267 A21 1.90166 0.03025 0.03882 0.00000 0.03882 1.94049 A22 2.10088 0.00884 0.01296 0.00000 0.01296 2.11384 A23 2.09187 -0.00255 -0.00505 0.00000 -0.00505 2.08682 A24 2.09044 -0.00629 -0.00791 0.00000 -0.00791 2.08253 D1 3.12841 0.00198 0.00284 0.00000 0.00283 3.13123 D2 -0.16462 0.00570 0.01105 0.00000 0.01106 -0.15355 D3 -0.00790 0.00717 0.01340 0.00000 0.01339 0.00549 D4 2.98226 0.01089 0.02161 0.00000 0.02162 3.00388 D5 2.74752 0.00149 0.02162 0.00000 0.02035 2.76788 D6 1.33080 -0.04084 -0.11542 0.00000 -0.11972 1.21108 D7 -2.08527 0.00933 0.02754 0.00000 0.03314 -2.05213 D8 -0.57525 0.00927 0.03202 0.00000 0.03073 -0.54452 D9 -1.99197 -0.03305 -0.10503 0.00000 -0.10934 -2.10131 D10 0.87514 0.01712 0.03794 0.00000 0.04352 0.91866 D11 0.76168 -0.03958 -0.16183 0.00000 -0.15725 0.60443 D12 -1.21114 -0.05132 -0.17977 0.00000 -0.17490 -1.38604 D13 3.11242 -0.04988 -0.17847 0.00000 -0.17358 2.93884 D14 1.71037 0.06231 0.23016 0.00000 0.22085 1.93122 D15 -0.26245 0.05057 0.21221 0.00000 0.20320 -0.05925 D16 -2.22207 0.05201 0.21352 0.00000 0.20451 -2.01756 D17 -2.60810 0.00069 -0.02921 0.00000 -0.02509 -2.63319 D18 1.70226 -0.01105 -0.04716 0.00000 -0.04274 1.65953 D19 -0.25736 -0.00961 -0.04585 0.00000 -0.04142 -0.29878 D20 0.20945 0.01999 0.03044 0.00000 0.03046 0.23991 D21 -2.93226 0.01968 0.03019 0.00000 0.03021 -2.90206 D22 2.59236 0.00147 0.00171 0.00000 0.00156 2.59392 D23 -0.54936 0.00115 0.00146 0.00000 0.00131 -0.54805 D24 -1.54895 -0.01849 -0.02800 0.00000 -0.02787 -1.57682 D25 1.59252 -0.01880 -0.02825 0.00000 -0.02812 1.56439 D26 0.00037 0.00065 0.00075 0.00000 0.00075 0.00112 D27 -3.14136 0.00056 0.00046 0.00000 0.00046 -3.14090 D28 -3.14135 0.00033 0.00050 0.00000 0.00049 -3.14085 D29 0.00010 0.00025 0.00021 0.00000 0.00021 0.00031 Item Value Threshold Converged? Maximum Force 0.148256 0.000450 NO RMS Force 0.032293 0.000300 NO Maximum Displacement 0.704065 0.001800 NO RMS Displacement 0.151668 0.001200 NO Predicted change in Energy=-1.143886D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.566576 0.984885 -1.625202 2 1 0 -5.272935 1.578906 -1.081788 3 1 0 -4.086348 1.394026 -2.493620 4 6 0 -4.300059 -0.273617 -1.227309 5 1 0 -3.566869 -0.695407 -1.923399 6 6 0 -4.807673 -0.921140 0.130621 7 1 0 -4.590410 -1.809237 -0.494665 8 1 0 -5.786579 -1.208969 0.453237 9 6 0 -3.786295 -1.390857 1.207417 10 1 0 -2.886879 -0.809314 1.310666 11 1 0 -3.532953 -2.327882 0.721990 12 6 0 -4.489582 -1.706882 2.518984 13 1 0 -5.553894 -1.771637 2.360554 14 6 0 -4.180015 -1.924856 3.790756 15 1 0 -3.160857 -1.897607 4.125978 16 1 0 -4.957847 -2.130995 4.495430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071029 0.000000 3 H 1.073390 1.853494 0.000000 4 C 1.346542 2.097500 2.104815 0.000000 5 H 1.977806 2.965042 2.227272 1.095453 0.000000 6 C 2.602686 2.817204 3.573086 1.587745 2.410301 7 H 3.014266 3.505720 3.809304 1.726036 2.080753 8 H 3.259035 3.223722 4.283729 2.430815 3.292303 9 C 3.778454 4.033615 4.641474 2.727649 3.214624 10 H 3.828819 4.137716 4.556976 2.953874 3.306742 11 H 4.189524 4.641567 4.949645 2.933977 3.108731 12 C 4.942248 4.937165 5.907997 4.015580 4.648575 13 H 4.945650 4.811942 5.978136 4.085208 4.843428 14 C 6.160245 6.100205 7.107541 5.284125 5.876995 15 H 6.584898 6.608165 7.450534 5.709012 6.181028 16 H 6.879239 6.705818 7.876046 6.052461 6.722879 6 7 8 9 10 6 C 0.000000 7 H 1.107656 0.000000 8 H 1.070132 1.640018 0.000000 9 C 1.556707 1.928400 2.145462 0.000000 10 H 2.257092 2.676021 3.050110 1.076012 0.000000 11 H 1.988354 1.693357 2.530419 1.085282 1.752142 12 C 2.534334 3.017072 2.489463 1.521412 2.198709 13 H 2.500558 3.013634 2.002147 2.144557 3.023458 14 C 3.846816 4.306580 3.772608 2.667173 3.011226 15 H 4.430392 4.837538 4.567019 3.027535 3.030747 16 H 4.531871 5.013939 4.228031 3.568104 4.022247 11 12 13 14 15 11 H 0.000000 12 C 2.128372 0.000000 13 H 2.660545 1.077986 0.000000 14 C 3.162032 1.326932 1.989095 0.000000 15 H 3.451193 2.093876 2.976444 1.073219 0.000000 16 H 4.038309 2.074966 2.245463 1.069617 1.849361 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995626 -0.503499 0.410204 2 1 0 -2.794377 -1.552833 0.484368 3 1 0 -3.934238 -0.117435 0.759673 4 6 0 -2.080162 0.319263 -0.135842 5 1 0 -2.492398 1.334076 -0.120640 6 6 0 -0.598745 -0.102239 -0.521421 7 1 0 -0.766915 0.793864 -1.150404 8 1 0 -0.225209 -0.747915 -1.288726 9 6 0 0.617631 0.576012 0.174096 10 1 0 0.496543 0.848622 1.207935 11 1 0 0.598094 1.482474 -0.422378 12 6 0 1.905164 -0.172727 -0.136294 13 1 0 1.745351 -0.858788 -0.952280 14 6 0 3.157476 -0.228625 0.298837 15 1 0 3.490746 0.389664 1.110286 16 1 0 3.847972 -0.900831 -0.165311 --------------------------------------------------------------------- Rotational constants (GHZ): 14.7471582 1.2398098 1.2250686 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 208.1857000268 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= 7.50D-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\Antistructure1C2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995000 -0.099795 0.003866 0.001191 Ang= -11.46 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=4722014. 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) = -231.566920490 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0021 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 -0.004716754 -0.031347462 0.016346430 2 1 0.002292317 0.006628951 -0.000817123 3 1 -0.005886116 0.001393487 -0.002724430 4 6 -0.004091980 0.107009421 0.007523342 5 1 -0.008103606 -0.023680112 0.026653376 6 6 0.048042730 -0.078579692 -0.084279007 7 1 -0.037250766 -0.021712765 0.014780637 8 1 -0.020062390 0.038485025 -0.007978460 9 6 0.016973703 -0.005989126 0.013561396 10 1 -0.000805911 0.007483458 0.002272731 11 1 0.022149573 -0.005231982 0.027393628 12 6 -0.030170947 0.000604975 0.008522214 13 1 -0.002567855 -0.000931463 -0.003996358 14 6 0.022918397 0.007508962 -0.026207728 15 1 -0.000334887 -0.000453129 0.006065656 16 1 0.001614492 -0.001188548 0.002883697 ------------------------------------------------------------------- Cartesian Forces: Max 0.107009421 RMS 0.028136761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040860955 RMS 0.016643428 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 0.01224 0.02681 0.02681 Eigenvalues --- 0.02682 0.02682 0.02893 0.02913 0.03045 Eigenvalues --- 0.03413 0.06107 0.07115 0.08696 0.12914 Eigenvalues --- 0.14412 0.15833 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.19278 0.21721 0.21886 Eigenvalues --- 0.21997 0.22698 0.28197 0.28645 0.37156 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37959 0.45934 Eigenvalues --- 0.53988 0.54300 RFO step: Lambda=-1.10641237D-01 EMin= 2.36821312D-03 Quartic linear search produced a step of 0.46801. Iteration 1 RMS(Cart)= 0.18839909 RMS(Int)= 0.02674177 Iteration 2 RMS(Cart)= 0.05453404 RMS(Int)= 0.00643408 Iteration 3 RMS(Cart)= 0.00144243 RMS(Int)= 0.00637331 Iteration 4 RMS(Cart)= 0.00001204 RMS(Int)= 0.00637330 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00637330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02395 0.00175 0.00061 0.00366 0.00427 2.02822 R2 2.02841 0.00010 0.00200 -0.00200 0.00000 2.02841 R3 2.54460 -0.02394 -0.00510 -0.03892 -0.04403 2.50057 R4 2.07011 -0.01324 0.01501 -0.04511 -0.03011 2.04000 R5 3.00040 -0.02227 0.14890 -0.13539 0.01350 3.01390 R6 2.09317 0.00176 0.02220 -0.01669 0.00551 2.09867 R7 2.02226 0.00560 0.00008 0.01463 0.01471 2.03697 R8 2.94175 0.04009 0.00985 0.11343 0.12328 3.06503 R9 2.03337 0.00359 0.00354 0.00529 0.00884 2.04221 R10 2.05089 -0.00256 0.00901 -0.01497 -0.00596 2.04492 R11 2.87505 -0.00818 -0.01096 -0.01269 -0.02365 2.85140 R12 2.03710 0.00318 0.00471 0.00299 0.00770 2.04480 R13 2.50754 -0.01186 -0.01667 -0.00484 -0.02150 2.48604 R14 2.02809 0.00157 0.00190 0.00190 0.00380 2.03189 R15 2.02128 0.00095 -0.00023 0.00268 0.00246 2.02374 A1 2.08765 -0.00651 -0.00211 -0.02651 -0.02864 2.05901 A2 2.09321 0.00542 -0.00037 0.02480 0.02441 2.11762 A3 2.10222 0.00107 0.00244 0.00161 0.00403 2.10624 A4 1.88028 0.03152 -0.00588 0.15086 0.14510 2.02539 A5 2.17804 0.00675 0.01085 0.01231 0.02305 2.20109 A6 2.21482 -0.03779 -0.00431 -0.15974 -0.16439 2.05042 A7 1.35049 0.02835 0.20126 0.12299 0.33279 1.68328 A8 2.29159 -0.02596 0.02738 -0.11143 -0.10136 2.19023 A9 2.10004 0.00146 -0.00881 0.01056 -0.02011 2.07993 A10 1.70516 -0.01347 -0.06798 -0.03579 -0.10274 1.60242 A11 1.59066 0.01343 -0.10118 0.16879 0.06684 1.65749 A12 1.88651 0.02815 -0.00839 0.13004 0.09534 1.98185 A13 2.03950 -0.01126 -0.00849 -0.05213 -0.06057 1.97893 A14 1.67527 0.03336 0.03033 0.16803 0.19949 1.87476 A15 1.93445 0.00151 -0.00516 0.01510 0.00744 1.94189 A16 1.89065 -0.00642 -0.00621 -0.02835 -0.03449 1.85616 A17 1.99977 -0.00005 0.00449 -0.03029 -0.02864 1.97113 A18 1.89036 -0.01303 -0.01181 -0.04350 -0.06069 1.82967 A19 1.92003 0.01701 0.01179 0.04650 0.05829 1.97831 A20 2.42267 -0.04086 -0.02996 -0.11616 -0.14612 2.27655 A21 1.94049 0.02385 0.01817 0.06965 0.08782 2.02831 A22 2.11384 0.00568 0.00607 0.01820 0.02427 2.13810 A23 2.08682 0.00049 -0.00236 0.00518 0.00281 2.08964 A24 2.08253 -0.00617 -0.00370 -0.02338 -0.02708 2.05545 D1 3.13123 0.00293 0.00132 0.01713 0.01656 -3.13539 D2 -0.15355 0.00324 0.00518 0.02876 0.03583 -0.11773 D3 0.00549 0.00459 0.00627 0.02402 0.02840 0.03388 D4 3.00388 0.00490 0.01012 0.03565 0.04766 3.05155 D5 2.76788 -0.01080 0.00953 -0.08046 -0.07284 2.69504 D6 1.21108 -0.02372 -0.05603 -0.16684 -0.20675 1.00434 D7 -2.05213 0.02218 0.01551 0.19334 0.19836 -1.85377 D8 -0.54452 -0.00379 0.01438 -0.03754 -0.02754 -0.57206 D9 -2.10131 -0.01672 -0.05117 -0.12392 -0.16145 -2.26277 D10 0.91866 0.02918 0.02037 0.23626 0.24365 1.16232 D11 0.60443 -0.01830 -0.07359 -0.12558 -0.20615 0.39828 D12 -1.38604 -0.02699 -0.08185 -0.17563 -0.26118 -1.64722 D13 2.93884 -0.02816 -0.08124 -0.20796 -0.29607 2.64277 D14 1.93122 0.02258 0.10336 0.11732 0.21636 2.14758 D15 -0.05925 0.01389 0.09510 0.06727 0.16133 0.10207 D16 -2.01756 0.01272 0.09571 0.03494 0.12644 -1.89112 D17 -2.63319 0.01479 -0.01174 0.14477 0.14095 -2.49224 D18 1.65953 0.00610 -0.02000 0.09472 0.08591 1.74544 D19 -0.29878 0.00493 -0.01938 0.06239 0.05102 -0.24776 D20 0.23991 0.01723 0.01426 0.10190 0.11516 0.35507 D21 -2.90206 0.01667 0.01414 0.09654 0.10972 -2.79234 D22 2.59392 0.00205 0.00073 0.01010 0.00979 2.60372 D23 -0.54805 0.00149 0.00061 0.00474 0.00435 -0.54370 D24 -1.57682 -0.01578 -0.01304 -0.07820 -0.08926 -1.66608 D25 1.56439 -0.01634 -0.01316 -0.08356 -0.09470 1.46969 D26 0.00112 0.00092 0.00035 0.00790 0.00828 0.00940 D27 -3.14090 0.00095 0.00022 0.00834 0.00858 -3.13232 D28 -3.14085 0.00035 0.00023 0.00250 0.00270 -3.13815 D29 0.00031 0.00039 0.00010 0.00293 0.00301 0.00332 Item Value Threshold Converged? Maximum Force 0.040861 0.000450 NO RMS Force 0.016643 0.000300 NO Maximum Displacement 0.611348 0.001800 NO RMS Displacement 0.217781 0.001200 NO Predicted change in Energy=-7.745408D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.510308 1.057828 -1.438951 2 1 0 -5.215415 1.594840 -0.833652 3 1 0 -4.021383 1.588940 -2.233326 4 6 0 -4.269199 -0.227605 -1.237689 5 1 0 -3.540077 -0.681227 -1.891888 6 6 0 -4.829546 -1.111984 -0.034544 7 1 0 -4.776273 -2.087927 -0.561862 8 1 0 -5.870839 -1.258179 0.202602 9 6 0 -3.825143 -1.544542 1.163274 10 1 0 -2.967373 -0.894283 1.259624 11 1 0 -3.437920 -2.525969 0.922734 12 6 0 -4.570529 -1.731015 2.461886 13 1 0 -5.631630 -1.894968 2.327584 14 6 0 -4.135172 -1.730383 3.703314 15 1 0 -3.101043 -1.574096 3.952864 16 1 0 -4.823922 -1.890015 4.507680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073287 0.000000 3 H 1.073388 1.839793 0.000000 4 C 1.323245 2.092816 2.086275 0.000000 5 H 2.042256 3.017798 2.345612 1.079521 0.000000 6 C 2.604295 2.848572 3.575299 1.594889 2.301740 7 H 3.276552 3.718802 4.108893 2.043199 2.296944 8 H 3.147956 3.105337 4.178555 2.387839 3.186254 9 C 3.743442 3.971938 4.625378 2.774191 3.187568 10 H 3.670652 3.953635 4.413393 2.894094 3.210204 11 H 4.423932 4.819279 5.218585 3.262044 3.366840 12 C 4.795602 4.726284 5.776563 4.004734 4.595566 13 H 4.915602 4.727092 5.960907 4.165032 4.863301 14 C 5.861547 5.727835 6.802541 5.166219 5.723736 15 H 6.163174 6.117472 7.008622 5.488121 5.928836 16 H 6.644588 6.389625 7.628130 6.006713 6.638064 6 7 8 9 10 6 C 0.000000 7 H 1.110571 0.000000 8 H 1.077916 1.571930 0.000000 9 C 1.621944 2.043529 2.278107 0.000000 10 H 2.278146 2.831027 3.111242 1.080689 0.000000 11 H 2.202807 2.046240 2.836367 1.082127 1.731274 12 C 2.585044 3.051683 2.649291 1.508895 2.171557 13 H 2.614584 3.019564 2.231203 2.177570 3.039765 14 C 3.851774 4.327884 3.935798 2.565631 2.834509 15 H 4.370434 4.842848 4.672905 2.882188 2.780927 16 H 4.608380 5.073628 4.475372 3.507416 3.871450 11 12 13 14 15 11 H 0.000000 12 C 2.069720 0.000000 13 H 2.680323 1.082060 0.000000 14 C 2.975020 1.315554 2.039390 0.000000 15 H 3.193937 2.099293 3.024627 1.075231 0.000000 16 H 3.895803 2.067550 2.324917 1.070917 1.837373 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.844633 -0.796777 -0.011207 2 1 0 -2.562962 -1.573964 -0.695740 3 1 0 -3.771116 -0.905057 0.519893 4 6 0 -2.093016 0.279545 0.154868 5 1 0 -2.454093 1.004285 0.868829 6 6 0 -0.647738 0.522974 -0.474088 7 1 0 -0.693521 1.632571 -0.465934 8 1 0 -0.412016 0.506320 -1.525783 9 6 0 0.657489 0.429222 0.484189 10 1 0 0.494189 -0.160601 1.374879 11 1 0 0.885086 1.432257 0.820522 12 6 0 1.876563 -0.003690 -0.292478 13 1 0 1.785394 0.157466 -1.358579 14 6 0 3.009331 -0.529612 0.120953 15 1 0 3.206362 -0.735508 1.157731 16 1 0 3.774701 -0.767740 -0.589235 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1855346 1.3137124 1.2780361 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 207.8965500382 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= 9.59D-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\Antistructure1C2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.926958 -0.375162 -0.001245 0.000107 Ang= -44.07 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=4721975. 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) = -231.638647727 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0028 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 -0.006077671 -0.011563169 0.003892626 2 1 0.002035694 0.002679764 0.000081867 3 1 -0.002586347 0.001448434 -0.000775549 4 6 -0.008150132 0.019399551 0.038826304 5 1 -0.004547308 -0.009403664 0.007761050 6 6 0.044071058 -0.074950333 -0.051940767 7 1 -0.002092172 0.005093196 -0.002234386 8 1 -0.007085737 0.041511971 0.009974319 9 6 -0.007473857 0.012930347 -0.000848761 10 1 -0.003334355 0.005967367 0.000803172 11 1 0.002622533 0.000323366 -0.006544193 12 6 -0.018719151 0.005941321 0.003085057 13 1 0.002772183 -0.001122283 -0.000396654 14 6 0.007684501 0.001878635 -0.006279611 15 1 -0.000863761 0.000712083 0.001376823 16 1 0.001744522 -0.000846587 0.003218703 ------------------------------------------------------------------- Cartesian Forces: Max 0.074950333 RMS 0.017874897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042927398 RMS 0.009152548 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= -7.17D-02 DEPred=-7.75D-02 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 9.14D-01 DXNew= 8.4853D-01 2.7431D+00 Trust test= 9.26D-01 RLast= 9.14D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01242 0.02678 0.02681 Eigenvalues --- 0.02683 0.02683 0.02861 0.02882 0.02965 Eigenvalues --- 0.03869 0.05472 0.07448 0.10270 0.12161 Eigenvalues --- 0.13779 0.15651 0.15983 0.15999 0.16000 Eigenvalues --- 0.16000 0.16086 0.18841 0.20599 0.21959 Eigenvalues --- 0.22190 0.22295 0.28575 0.32988 0.37123 Eigenvalues --- 0.37226 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37404 0.38160 0.46071 Eigenvalues --- 0.53876 0.54225 RFO step: Lambda=-4.20173137D-02 EMin= 2.36718281D-03 Quartic linear search produced a step of 0.47552. Iteration 1 RMS(Cart)= 0.19977262 RMS(Int)= 0.02885477 Iteration 2 RMS(Cart)= 0.06101574 RMS(Int)= 0.01255582 Iteration 3 RMS(Cart)= 0.00154123 RMS(Int)= 0.01251000 Iteration 4 RMS(Cart)= 0.00007791 RMS(Int)= 0.01250998 Iteration 5 RMS(Cart)= 0.00000157 RMS(Int)= 0.01250998 Iteration 6 RMS(Cart)= 0.00000008 RMS(Int)= 0.01250998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02822 0.00005 0.00203 -0.00158 0.00045 2.02867 R2 2.02841 0.00011 0.00000 0.00055 0.00055 2.02896 R3 2.50057 -0.00650 -0.02094 0.00293 -0.01800 2.48257 R4 2.04000 -0.00382 -0.01432 0.00129 -0.01303 2.02697 R5 3.01390 -0.04293 0.00642 -0.10211 -0.09569 2.91822 R6 2.09867 -0.00352 0.00262 -0.01196 -0.00935 2.08933 R7 2.03697 0.00341 0.00699 0.00471 0.01171 2.04868 R8 3.06503 -0.02064 0.05862 -0.13629 -0.07767 2.98736 R9 2.04221 0.00102 0.00420 -0.00016 0.00405 2.04625 R10 2.04492 0.00210 -0.00284 0.00995 0.00711 2.05204 R11 2.85140 0.00370 -0.01125 0.02363 0.01238 2.86378 R12 2.04480 -0.00250 0.00366 -0.01089 -0.00723 2.03757 R13 2.48604 0.00125 -0.01022 0.01140 0.00118 2.48721 R14 2.03189 -0.00041 0.00181 -0.00275 -0.00094 2.03095 R15 2.02374 0.00142 0.00117 0.00352 0.00468 2.02843 A1 2.05901 -0.00326 -0.01362 -0.00878 -0.02240 2.03660 A2 2.11762 0.00195 0.01161 0.00121 0.01281 2.13042 A3 2.10624 0.00131 0.00191 0.00766 0.00957 2.11581 A4 2.02539 0.01341 0.06900 0.01877 0.08751 2.11290 A5 2.20109 -0.00162 0.01096 -0.01503 -0.00451 2.19658 A6 2.05042 -0.01152 -0.07817 -0.00002 -0.07877 1.97166 A7 1.68328 0.00514 0.15825 0.04973 0.22327 1.90655 A8 2.19023 -0.01152 -0.04820 -0.05061 -0.13310 2.05713 A9 2.07993 -0.00767 -0.00956 -0.04530 -0.09852 1.98141 A10 1.60242 0.00739 -0.04886 0.14293 0.10307 1.70549 A11 1.65749 0.01186 0.03178 0.10027 0.13166 1.78915 A12 1.98185 0.01292 0.04534 0.01879 -0.00246 1.97938 A13 1.97893 -0.00511 -0.02880 -0.03033 -0.05985 1.91907 A14 1.87476 -0.00245 0.09486 -0.08730 0.00655 1.88131 A15 1.94189 0.00486 0.00354 0.01780 0.01893 1.96082 A16 1.85616 0.00211 -0.01640 0.03385 0.01784 1.87400 A17 1.97113 -0.00330 -0.01362 -0.01829 -0.03400 1.93713 A18 1.82967 0.00456 -0.02886 0.09058 0.05862 1.88829 A19 1.97831 0.00770 0.02772 0.01471 0.04238 2.02070 A20 2.27655 -0.01671 -0.06948 -0.02637 -0.09589 2.18066 A21 2.02831 0.00900 0.04176 0.01160 0.05332 2.08163 A22 2.13810 -0.00028 0.01154 -0.01114 0.00040 2.13850 A23 2.08964 0.00353 0.00134 0.02111 0.02245 2.11208 A24 2.05545 -0.00325 -0.01288 -0.00997 -0.02285 2.03260 D1 -3.13539 0.00098 0.00787 0.00590 0.01165 -3.12374 D2 -0.11773 0.00286 0.01704 0.04265 0.06181 -0.05592 D3 0.03388 0.00083 0.01350 0.00200 0.01337 0.04726 D4 3.05155 0.00271 0.02267 0.03874 0.06353 3.11508 D5 2.69504 -0.00371 -0.03463 -0.01193 -0.05173 2.64331 D6 1.00434 -0.01437 -0.09831 -0.21607 -0.28445 0.71988 D7 -1.85377 0.01151 0.09432 0.12445 0.19856 -1.65520 D8 -0.57206 -0.00022 -0.01310 0.02644 0.00515 -0.56691 D9 -2.26277 -0.01088 -0.07677 -0.17769 -0.22757 -2.49033 D10 1.16232 0.01501 0.11586 0.16283 0.25545 1.41777 D11 0.39828 -0.01128 -0.09803 -0.12681 -0.22582 0.17247 D12 -1.64722 -0.00936 -0.12420 -0.09456 -0.21800 -1.86522 D13 2.64277 -0.01593 -0.14079 -0.16220 -0.30358 2.33919 D14 2.14758 0.00015 0.10288 -0.01920 0.07897 2.22655 D15 0.10207 0.00207 0.07671 0.01305 0.08679 0.18886 D16 -1.89112 -0.00450 0.06012 -0.05459 0.00121 -1.88991 D17 -2.49224 0.01506 0.06702 0.18432 0.25491 -2.23733 D18 1.74544 0.01698 0.04085 0.21657 0.26273 2.00816 D19 -0.24776 0.01041 0.02426 0.14893 0.17715 -0.07061 D20 0.35507 0.00384 0.05476 0.02841 0.08307 0.43814 D21 -2.79234 0.00315 0.05217 0.01515 0.06729 -2.72505 D22 2.60372 -0.00177 0.00466 -0.01335 -0.00891 2.59481 D23 -0.54370 -0.00247 0.00207 -0.02662 -0.02468 -0.56838 D24 -1.66608 0.00182 -0.04244 0.07178 0.02954 -1.63654 D25 1.46969 0.00113 -0.04503 0.05852 0.01377 1.48346 D26 0.00940 0.00115 0.00394 0.01881 0.02280 0.03220 D27 -3.13232 0.00118 0.00408 0.01910 0.02324 -3.10908 D28 -3.13815 0.00043 0.00128 0.00524 0.00647 -3.13168 D29 0.00332 0.00046 0.00143 0.00553 0.00690 0.01022 Item Value Threshold Converged? Maximum Force 0.042927 0.000450 NO RMS Force 0.009153 0.000300 NO Maximum Displacement 0.819687 0.001800 NO RMS Displacement 0.249344 0.001200 NO Predicted change in Energy=-3.401365D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.465390 1.006525 -1.112506 2 1 0 -5.172494 1.433951 -0.427111 3 1 0 -3.991128 1.681659 -1.799567 4 6 0 -4.210737 -0.282013 -1.138577 5 1 0 -3.489007 -0.689833 -1.819253 6 6 0 -4.803916 -1.340755 -0.183631 7 1 0 -4.851721 -2.314930 -0.704310 8 1 0 -5.854396 -1.260645 0.072053 9 6 0 -3.878110 -1.660708 1.057163 10 1 0 -3.064619 -0.947634 1.104879 11 1 0 -3.440339 -2.641973 0.900215 12 6 0 -4.651058 -1.690424 2.360332 13 1 0 -5.701953 -1.916897 2.277133 14 6 0 -4.129058 -1.486524 3.551239 15 1 0 -3.090740 -1.248738 3.694079 16 1 0 -4.731105 -1.551645 4.437511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073525 0.000000 3 H 1.073677 1.827736 0.000000 4 C 1.313718 2.091816 2.083540 0.000000 5 H 2.080971 3.046744 2.424146 1.072628 0.000000 6 C 2.546985 2.809649 3.522337 1.544253 2.197258 7 H 3.368670 3.772777 4.232366 2.175362 2.396044 8 H 2.910769 2.824004 3.953717 2.263838 3.081871 9 C 3.488050 3.668162 4.398306 2.613946 3.060681 10 H 3.270733 3.530167 4.025842 2.605712 2.965993 11 H 4.291074 4.623345 5.126986 3.212414 3.347944 12 C 4.400978 4.219413 5.395480 3.797350 4.452019 13 H 4.643828 4.338369 5.700527 4.069846 4.814893 14 C 5.298955 5.044323 6.219930 4.842715 5.466861 15 H 5.484445 5.339918 6.291110 5.054059 5.555882 16 H 6.116987 5.724784 7.064203 5.742430 6.436818 6 7 8 9 10 6 C 0.000000 7 H 1.105625 0.000000 8 H 1.084112 1.649125 0.000000 9 C 1.580841 2.116297 2.244147 0.000000 10 H 2.199991 2.887282 2.991248 1.082829 0.000000 11 H 2.174221 2.161818 2.901998 1.085891 1.747524 12 C 2.572428 3.134056 2.620869 1.515447 2.155154 13 H 2.682121 3.125752 2.305707 2.209154 3.044533 14 C 3.798150 4.395247 3.890058 2.512714 2.721784 15 H 4.240292 4.856299 4.555986 2.782624 2.606780 16 H 4.626525 5.199565 4.517044 3.488015 3.774711 11 12 13 14 15 11 H 0.000000 12 C 2.122081 0.000000 13 H 2.745276 1.078236 0.000000 14 C 2.972764 1.316176 2.069437 0.000000 15 H 3.141496 2.099657 3.045096 1.074732 0.000000 16 H 3.920122 2.083348 2.396495 1.073396 1.826264 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.505700 -0.963431 -0.102064 2 1 0 -2.080029 -1.594713 -0.858863 3 1 0 -3.398670 -1.319069 0.376381 4 6 0 -1.985503 0.202598 0.207173 5 1 0 -2.414667 0.813267 0.977518 6 6 0 -0.692426 0.802361 -0.386927 7 1 0 -0.760754 1.905721 -0.368640 8 1 0 -0.521619 0.684698 -1.451014 9 6 0 0.593101 0.524280 0.490085 10 1 0 0.361017 -0.190362 1.269792 11 1 0 0.871212 1.454928 0.975581 12 6 0 1.768859 0.055660 -0.343324 13 1 0 1.759530 0.356990 -1.378556 14 6 0 2.779904 -0.653897 0.111246 15 1 0 2.838371 -0.989508 1.130558 16 1 0 3.596201 -0.927373 -0.529887 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6911406 1.5414035 1.4361421 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 212.1912581044 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= 9.91D-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\Antistructure1C2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998583 -0.052314 0.002257 -0.009515 Ang= -6.10 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=4722342. 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) = -231.674433307 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0023 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 -0.003219910 0.000002351 -0.002430098 2 1 -0.000190931 0.000123391 0.000236114 3 1 0.000564663 0.000796259 0.001182581 4 6 -0.009516569 -0.015859118 0.018511879 5 1 0.001293454 0.002147623 -0.003126085 6 6 0.007836683 -0.033899145 -0.017028747 7 1 0.006086158 0.013733382 -0.006452961 8 1 0.003741591 0.023818387 0.007445077 9 6 -0.007755886 0.006146654 -0.002370267 10 1 -0.001455602 0.000661719 0.001957370 11 1 0.000717850 0.001163512 -0.000080883 12 6 0.001422093 0.001157166 0.001293333 13 1 0.001854361 -0.001046920 0.000246545 14 6 -0.001983309 0.000579923 0.000442868 15 1 -0.000114697 -0.000012651 -0.000595527 16 1 0.000720050 0.000487467 0.000768801 ------------------------------------------------------------------- Cartesian Forces: Max 0.033899145 RMS 0.008230735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021909372 RMS 0.004605335 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= -3.58D-02 DEPred=-3.40D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.90D-01 DXNew= 1.4270D+00 2.6703D+00 Trust test= 1.05D+00 RLast= 8.90D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01254 0.02634 0.02681 Eigenvalues --- 0.02682 0.02685 0.02848 0.02894 0.03259 Eigenvalues --- 0.04006 0.05371 0.07387 0.10156 0.13240 Eigenvalues --- 0.13417 0.13698 0.15965 0.15999 0.15999 Eigenvalues --- 0.16001 0.16101 0.18570 0.20265 0.21956 Eigenvalues --- 0.21997 0.22438 0.28575 0.32755 0.37177 Eigenvalues --- 0.37214 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37290 0.37388 0.38207 0.43099 Eigenvalues --- 0.53793 0.54176 RFO step: Lambda=-9.25010480D-03 EMin= 2.36792312D-03 Quartic linear search produced a step of 0.37985. Iteration 1 RMS(Cart)= 0.14510042 RMS(Int)= 0.01061383 Iteration 2 RMS(Cart)= 0.01099851 RMS(Int)= 0.00729365 Iteration 3 RMS(Cart)= 0.00010142 RMS(Int)= 0.00729319 Iteration 4 RMS(Cart)= 0.00000466 RMS(Int)= 0.00729319 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00729319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02867 0.00033 0.00017 0.00075 0.00092 2.02959 R2 2.02896 -0.00001 0.00021 0.00021 0.00042 2.02938 R3 2.48257 0.00144 -0.00684 0.01210 0.00526 2.48783 R4 2.02697 0.00204 -0.00495 0.01460 0.00965 2.03662 R5 2.91822 -0.02191 -0.03635 -0.03527 -0.07162 2.84659 R6 2.08933 -0.00932 -0.00355 -0.02776 -0.03131 2.05802 R7 2.04868 -0.00011 0.00445 -0.00544 -0.00099 2.04768 R8 2.98736 -0.00441 -0.02950 -0.00585 -0.03536 2.95200 R9 2.04625 -0.00057 0.00154 -0.00343 -0.00190 2.04435 R10 2.05204 -0.00075 0.00270 -0.00304 -0.00034 2.05170 R11 2.86378 0.00086 0.00470 -0.00058 0.00413 2.86791 R12 2.03757 -0.00161 -0.00274 -0.00347 -0.00621 2.03136 R13 2.48721 0.00017 0.00045 0.00068 0.00113 2.48834 R14 2.03095 -0.00019 -0.00036 -0.00044 -0.00080 2.03015 R15 2.02843 0.00020 0.00178 -0.00094 0.00083 2.02926 A1 2.03660 -0.00054 -0.00851 0.00505 -0.00358 2.03303 A2 2.13042 -0.00056 0.00486 -0.01105 -0.00630 2.12412 A3 2.11581 0.00112 0.00363 0.00672 0.01023 2.12604 A4 2.11290 -0.00092 0.03324 -0.05605 -0.02303 2.08987 A5 2.19658 -0.00480 -0.00171 -0.02405 -0.02600 2.17058 A6 1.97166 0.00576 -0.02992 0.08043 0.05027 2.02192 A7 1.90655 -0.00636 0.08481 -0.05996 0.02976 1.93630 A8 2.05713 -0.00749 -0.05056 -0.04938 -0.12775 1.92938 A9 1.98141 0.00154 -0.03742 0.01992 -0.04028 1.94113 A10 1.70549 0.00863 0.03915 0.09814 0.14600 1.85148 A11 1.78915 0.00917 0.05001 0.07220 0.12351 1.91267 A12 1.97938 -0.00215 -0.00094 -0.05110 -0.08915 1.89023 A13 1.91907 -0.00139 -0.02274 0.00648 -0.01638 1.90269 A14 1.88131 0.00021 0.00249 0.02927 0.03078 1.91209 A15 1.96082 0.00394 0.00719 0.01521 0.02147 1.98229 A16 1.87400 0.00058 0.00678 -0.00746 -0.00041 1.87359 A17 1.93713 -0.00280 -0.01291 -0.02603 -0.03921 1.89792 A18 1.88829 -0.00057 0.02227 -0.01721 0.00389 1.89218 A19 2.02070 -0.00001 0.01610 -0.01519 0.00086 2.02156 A20 2.18066 -0.00001 -0.03642 0.03360 -0.00288 2.17778 A21 2.08163 0.00002 0.02025 -0.01800 0.00220 2.08383 A22 2.13850 -0.00153 0.00015 -0.01108 -0.01095 2.12755 A23 2.11208 0.00189 0.00853 0.00548 0.01399 2.12608 A24 2.03260 -0.00036 -0.00868 0.00561 -0.00309 2.02951 D1 -3.12374 -0.00050 0.00442 -0.02291 -0.01872 3.14072 D2 -0.05592 0.00057 0.02348 -0.01389 0.00983 -0.04609 D3 0.04726 -0.00167 0.00508 -0.05305 -0.04821 -0.00096 D4 3.11508 -0.00059 0.02413 -0.04404 -0.01966 3.09542 D5 2.64331 -0.00307 -0.01965 -0.03374 -0.05618 2.58713 D6 0.71988 -0.00535 -0.10805 -0.08844 -0.18175 0.53813 D7 -1.65520 0.00511 0.07542 0.02889 0.09285 -1.56235 D8 -0.56691 -0.00228 0.00196 -0.03002 -0.03118 -0.59809 D9 -2.49033 -0.00456 -0.08644 -0.08472 -0.15675 -2.64709 D10 1.41777 0.00590 0.09703 0.03261 0.11785 1.53562 D11 0.17247 -0.00276 -0.08578 -0.00083 -0.08212 0.09035 D12 -1.86522 -0.00282 -0.08281 -0.01207 -0.08999 -1.95521 D13 2.33919 -0.00460 -0.11531 -0.01888 -0.12975 2.20944 D14 2.22655 -0.00402 0.03000 -0.01881 0.01113 2.23768 D15 0.18886 -0.00408 0.03297 -0.03005 0.00326 0.19212 D16 -1.88991 -0.00586 0.00046 -0.03687 -0.03651 -1.92642 D17 -2.23733 0.00972 0.09683 0.11219 0.20423 -2.03310 D18 2.00816 0.00966 0.09980 0.10095 0.19636 2.20453 D19 -0.07061 0.00788 0.06729 0.09413 0.15660 0.08599 D20 0.43814 0.00193 0.03155 0.05898 0.09072 0.52885 D21 -2.72505 0.00202 0.02556 0.08080 0.10656 -2.61849 D22 2.59481 0.00091 -0.00338 0.05912 0.05579 2.65061 D23 -0.56838 0.00100 -0.00937 0.08094 0.07164 -0.49674 D24 -1.63654 -0.00033 0.01122 0.02481 0.03577 -1.60077 D25 1.48346 -0.00025 0.00523 0.04663 0.05161 1.53507 D26 0.03220 0.00000 0.00866 -0.01994 -0.01126 0.02094 D27 -3.10908 -0.00027 0.00883 -0.03090 -0.02206 -3.13114 D28 -3.13168 0.00009 0.00246 0.00265 0.00509 -3.12659 D29 0.01022 -0.00019 0.00262 -0.00832 -0.00571 0.00451 Item Value Threshold Converged? Maximum Force 0.021909 0.000450 NO RMS Force 0.004605 0.000300 NO Maximum Displacement 0.511062 0.001800 NO RMS Displacement 0.148827 0.001200 NO Predicted change in Energy=-9.809528D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.456837 0.937089 -0.934041 2 1 0 -5.161343 1.279370 -0.199184 3 1 0 -3.980083 1.693292 -1.529124 4 6 0 -4.192441 -0.342412 -1.095746 5 1 0 -3.480267 -0.650840 -1.843539 6 6 0 -4.783123 -1.445358 -0.256875 7 1 0 -4.902961 -2.356853 -0.840710 8 1 0 -5.775486 -1.174323 0.083590 9 6 0 -3.897674 -1.738673 0.996201 10 1 0 -3.093023 -1.016667 1.036057 11 1 0 -3.446348 -2.721459 0.900262 12 6 0 -4.663218 -1.688461 2.305637 13 1 0 -5.700424 -1.965788 2.252643 14 6 0 -4.145242 -1.342223 3.465685 15 1 0 -3.117421 -1.044953 3.562428 16 1 0 -4.729879 -1.332327 4.366367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074011 0.000000 3 H 1.073899 1.826320 0.000000 4 C 1.316502 2.091117 2.092128 0.000000 5 H 2.074221 3.042306 2.417359 1.077735 0.000000 6 C 2.498213 2.751457 3.480605 1.506353 2.201407 7 H 3.325326 3.701410 4.210616 2.151245 2.437253 8 H 2.689325 2.545140 3.748004 2.142181 3.042349 9 C 3.346371 3.483444 4.261741 2.532326 3.069484 10 H 3.091671 3.327994 3.835479 2.491570 2.928456 11 H 4.215534 4.489612 5.067229 3.193833 3.437594 12 C 4.175119 3.915389 5.158325 3.688209 4.437532 13 H 4.486442 4.102817 5.536262 4.015105 4.841166 14 C 4.964870 4.619142 5.847200 4.669957 5.395188 15 H 5.093206 4.871325 5.845175 4.831958 5.432445 16 H 5.772272 5.277440 6.668837 5.577047 6.370941 6 7 8 9 10 6 C 0.000000 7 H 1.089059 0.000000 8 H 1.083587 1.736091 0.000000 9 C 1.562130 2.183343 2.162759 0.000000 10 H 2.170688 2.931591 2.850904 1.081825 0.000000 11 H 2.180451 2.299052 2.912983 1.085711 1.746309 12 C 2.576809 3.225481 2.537513 1.517630 2.128063 13 H 2.722125 3.218340 2.310160 2.209103 3.029761 14 C 3.778224 4.488725 3.758251 2.513327 2.667629 15 H 4.185924 4.929184 4.379995 2.770481 2.526647 16 H 4.624930 5.309734 4.411399 3.495098 3.724233 11 12 13 14 15 11 H 0.000000 12 C 2.126720 0.000000 13 H 2.735111 1.074949 0.000000 14 C 2.995353 1.316773 2.068549 0.000000 15 H 3.163225 2.093589 3.038976 1.074311 0.000000 16 H 3.948548 2.092340 2.410614 1.073838 1.824534 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.288972 -1.054820 -0.111162 2 1 0 -1.761719 -1.621795 -0.855503 3 1 0 -3.123482 -1.540635 0.358770 4 6 0 -1.930088 0.171072 0.207536 5 1 0 -2.482372 0.711617 0.958739 6 6 0 -0.737571 0.885814 -0.372246 7 1 0 -0.918987 1.957810 -0.435188 8 1 0 -0.550751 0.552940 -1.386373 9 6 0 0.547488 0.621026 0.475551 10 1 0 0.316789 -0.098101 1.250135 11 1 0 0.854102 1.539218 0.967159 12 6 0 1.716507 0.100684 -0.340440 13 1 0 1.755910 0.427891 -1.363620 14 6 0 2.657614 -0.697130 0.119672 15 1 0 2.650421 -1.059314 1.131065 16 1 0 3.470224 -1.029507 -0.498646 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8159453 1.6972791 1.5337416 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 214.9364424883 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= 9.32D-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\Antistructure1C2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.001680 0.002310 -0.010792 Ang= 1.28 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=4722626. 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) = -231.682889104 A.U. after 11 cycles NFock= 11 Conv=0.89D-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 -0.000490869 -0.000594984 -0.001650034 2 1 -0.000393506 0.000412037 0.000253700 3 1 -0.000270055 -0.000265124 0.000268668 4 6 0.000949988 0.000785970 -0.004078601 5 1 -0.000011549 0.000978940 0.001048603 6 6 -0.005629110 -0.005165527 0.004187581 7 1 0.002143786 0.003976732 0.000414837 8 1 -0.000139399 0.003767862 -0.001708222 9 6 0.004221107 -0.002920515 0.003524620 10 1 0.001012142 -0.000681025 0.000333030 11 1 0.000030813 -0.000245786 -0.000909330 12 6 -0.000404994 0.001048839 -0.000491689 13 1 -0.000906903 -0.001955410 0.000299784 14 6 -0.000686514 0.001272037 -0.001176201 15 1 0.000400141 0.000117317 0.000078151 16 1 0.000174921 -0.000531363 -0.000394896 ------------------------------------------------------------------- Cartesian Forces: Max 0.005629110 RMS 0.001986297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004825314 RMS 0.001432704 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.46D-03 DEPred=-9.81D-03 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 5.80D-01 DXNew= 2.4000D+00 1.7393D+00 Trust test= 8.62D-01 RLast= 5.80D-01 DXMaxT set to 1.74D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.01258 0.02678 0.02682 Eigenvalues --- 0.02683 0.02723 0.02835 0.02883 0.03946 Eigenvalues --- 0.04780 0.05264 0.06936 0.10321 0.11662 Eigenvalues --- 0.12636 0.13951 0.15965 0.16000 0.16000 Eigenvalues --- 0.16004 0.16072 0.18549 0.19780 0.21918 Eigenvalues --- 0.22147 0.22715 0.28574 0.33206 0.36804 Eigenvalues --- 0.37198 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37295 0.37325 0.38267 0.43661 Eigenvalues --- 0.53794 0.54185 RFO step: Lambda=-2.16088099D-03 EMin= 2.33873353D-03 Quartic linear search produced a step of -0.00400. Iteration 1 RMS(Cart)= 0.09853926 RMS(Int)= 0.00661764 Iteration 2 RMS(Cart)= 0.00872194 RMS(Int)= 0.00009580 Iteration 3 RMS(Cart)= 0.00004537 RMS(Int)= 0.00008916 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02959 0.00056 0.00000 0.00147 0.00147 2.03105 R2 2.02938 -0.00046 0.00000 -0.00110 -0.00110 2.02828 R3 2.48783 -0.00034 -0.00002 0.00039 0.00037 2.48820 R4 2.03662 -0.00102 -0.00004 -0.00107 -0.00111 2.03551 R5 2.84659 0.00319 0.00029 0.00870 0.00898 2.85558 R6 2.05802 -0.00379 0.00013 -0.01005 -0.00993 2.04810 R7 2.04768 0.00053 0.00000 0.00087 0.00088 2.04856 R8 2.95200 0.00392 0.00014 0.01251 0.01265 2.96465 R9 2.04435 0.00031 0.00001 0.00069 0.00070 2.04505 R10 2.05170 0.00032 0.00000 0.00110 0.00111 2.05280 R11 2.86791 -0.00074 -0.00002 -0.00287 -0.00289 2.86502 R12 2.03136 0.00136 0.00002 0.00362 0.00365 2.03500 R13 2.48834 -0.00113 0.00000 -0.00242 -0.00242 2.48592 R14 2.03015 0.00042 0.00000 0.00113 0.00114 2.03129 R15 2.02926 -0.00043 0.00000 -0.00125 -0.00126 2.02800 A1 2.03303 -0.00023 0.00001 -0.00084 -0.00083 2.03220 A2 2.12412 0.00029 0.00003 0.00089 0.00092 2.12504 A3 2.12604 -0.00006 -0.00004 -0.00005 -0.00009 2.12595 A4 2.08987 -0.00057 0.00009 -0.00814 -0.00808 2.08178 A5 2.17058 -0.00011 0.00010 -0.00089 -0.00082 2.16976 A6 2.02192 0.00070 -0.00020 0.00959 0.00936 2.03128 A7 1.93630 -0.00272 -0.00012 -0.02395 -0.02412 1.91218 A8 1.92938 -0.00372 0.00051 -0.02730 -0.02703 1.90235 A9 1.94113 0.00483 0.00016 0.02123 0.02150 1.96264 A10 1.85148 0.00167 -0.00058 0.02053 0.01963 1.87111 A11 1.91267 -0.00183 -0.00049 -0.00982 -0.01019 1.90248 A12 1.89023 0.00169 0.00036 0.02007 0.02063 1.91086 A13 1.90269 0.00086 0.00007 0.00439 0.00448 1.90717 A14 1.91209 0.00061 -0.00012 0.00167 0.00154 1.91364 A15 1.98229 -0.00288 -0.00009 -0.01267 -0.01275 1.96954 A16 1.87359 -0.00066 0.00000 -0.00305 -0.00307 1.87053 A17 1.89792 0.00115 0.00016 0.00641 0.00658 1.90450 A18 1.89218 0.00102 -0.00002 0.00369 0.00366 1.89584 A19 2.02156 0.00047 0.00000 0.00112 0.00105 2.02261 A20 2.17778 -0.00081 0.00001 -0.00143 -0.00149 2.17630 A21 2.08383 0.00034 -0.00001 0.00020 0.00012 2.08395 A22 2.12755 0.00021 0.00004 0.00096 0.00098 2.12853 A23 2.12608 -0.00033 -0.00006 -0.00208 -0.00216 2.12391 A24 2.02951 0.00013 0.00001 0.00124 0.00123 2.03074 D1 3.14072 -0.00029 0.00007 -0.00959 -0.00947 3.13125 D2 -0.04609 0.00013 -0.00004 0.00613 0.00605 -0.04004 D3 -0.00096 -0.00018 0.00019 -0.00555 -0.00531 -0.00627 D4 3.09542 0.00024 0.00008 0.01017 0.01020 3.10562 D5 2.58713 -0.00137 0.00022 -0.03319 -0.03282 2.55431 D6 0.53813 0.00058 0.00073 -0.02666 -0.02624 0.51189 D7 -1.56235 -0.00226 -0.00037 -0.04773 -0.04803 -1.61038 D8 -0.59809 -0.00099 0.00012 -0.01844 -0.01811 -0.61620 D9 -2.64709 0.00096 0.00063 -0.01191 -0.01153 -2.65862 D10 1.53562 -0.00188 -0.00047 -0.03298 -0.03332 1.50230 D11 0.09035 0.00058 0.00033 0.07103 0.07145 0.16180 D12 -1.95521 0.00054 0.00036 0.07122 0.07167 -1.88354 D13 2.20944 0.00074 0.00052 0.07391 0.07452 2.28395 D14 2.23768 -0.00088 -0.00004 0.04820 0.04815 2.28583 D15 0.19212 -0.00092 -0.00001 0.04839 0.04837 0.24049 D16 -1.92642 -0.00071 0.00015 0.05108 0.05121 -1.87520 D17 -2.03310 0.00105 -0.00082 0.07838 0.07749 -1.95561 D18 2.20453 0.00101 -0.00079 0.07858 0.07771 2.28224 D19 0.08599 0.00122 -0.00063 0.08127 0.08056 0.16654 D20 0.52885 0.00092 -0.00036 0.21050 0.21015 0.73900 D21 -2.61849 0.00060 -0.00043 0.18839 0.18797 -2.43052 D22 2.65061 0.00093 -0.00022 0.21229 0.21206 2.86266 D23 -0.49674 0.00061 -0.00029 0.19018 0.18988 -0.30686 D24 -1.60077 0.00132 -0.00014 0.21414 0.21401 -1.38677 D25 1.53507 0.00100 -0.00021 0.19203 0.19183 1.72690 D26 0.02094 0.00016 0.00005 0.01148 0.01152 0.03246 D27 -3.13114 0.00058 0.00009 0.02536 0.02545 -3.10569 D28 -3.12659 -0.00017 -0.00002 -0.01136 -0.01138 -3.13797 D29 0.00451 0.00025 0.00002 0.00252 0.00255 0.00706 Item Value Threshold Converged? Maximum Force 0.004825 0.000450 NO RMS Force 0.001433 0.000300 NO Maximum Displacement 0.509591 0.001800 NO RMS Displacement 0.101217 0.001200 NO Predicted change in Energy=-1.395532D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.422252 0.954816 -0.955013 2 1 0 -5.102470 1.331266 -0.212882 3 1 0 -3.942912 1.685411 -1.578292 4 6 0 -4.193033 -0.334235 -1.094635 5 1 0 -3.510586 -0.668249 -1.858144 6 6 0 -4.801001 -1.407152 -0.221324 7 1 0 -4.973550 -2.300164 -0.810724 8 1 0 -5.766469 -1.066779 0.135301 9 6 0 -3.889639 -1.771092 1.002675 10 1 0 -3.075997 -1.060374 1.065997 11 1 0 -3.447822 -2.751695 0.850188 12 6 0 -4.645084 -1.779508 2.317132 13 1 0 -5.620446 -2.235451 2.295938 14 6 0 -4.178789 -1.304440 3.451768 15 1 0 -3.212493 -0.838422 3.519130 16 1 0 -4.743231 -1.364515 4.362534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074788 0.000000 3 H 1.073318 1.826017 0.000000 4 C 1.316696 2.092476 2.091758 0.000000 5 H 2.069087 3.039579 2.409343 1.077147 0.000000 6 C 2.502128 2.754975 3.484483 1.511108 2.211408 7 H 3.304489 3.682570 4.187622 2.134172 2.429094 8 H 2.661307 2.512517 3.719719 2.127220 3.036719 9 C 3.398057 3.545865 4.314120 2.560334 3.089373 10 H 3.155610 3.385567 3.909365 2.538381 2.982152 11 H 4.236330 4.531948 5.082375 3.190892 3.417565 12 C 4.270025 4.035726 5.260517 3.732736 4.467092 13 H 4.709794 4.391349 5.761678 4.141028 4.915692 14 C 4.958147 4.607579 5.856308 4.648793 5.389471 15 H 4.969625 4.712480 5.734714 4.743679 5.388218 16 H 5.810218 5.322661 6.725769 5.580760 6.379736 6 7 8 9 10 6 C 0.000000 7 H 1.083806 0.000000 8 H 1.084051 1.744972 0.000000 9 C 1.568823 2.177888 2.184236 0.000000 10 H 2.180158 2.942766 2.846907 1.082193 0.000000 11 H 2.187928 2.300077 2.954003 1.086295 1.745106 12 C 2.570354 3.187861 2.554579 1.516102 2.131790 13 H 2.773839 3.173959 2.460786 2.209944 3.060684 14 C 3.726836 4.448815 3.684585 2.509866 2.639625 15 H 4.103390 4.897515 4.245614 2.767841 2.466932 16 H 4.584421 5.262233 4.359491 3.490355 3.706660 11 12 13 14 15 11 H 0.000000 12 C 2.128499 0.000000 13 H 2.660263 1.076878 0.000000 14 C 3.065465 1.315492 2.069083 0.000000 15 H 3.292301 2.093504 3.040745 1.074913 0.000000 16 H 3.992359 2.089383 2.408082 1.073173 1.825175 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.331632 -1.030575 -0.118542 2 1 0 -1.813058 -1.625639 -0.848027 3 1 0 -3.192361 -1.479214 0.339584 4 6 0 -1.934397 0.185549 0.192806 5 1 0 -2.489687 0.750373 0.922786 6 6 0 -0.707745 0.854601 -0.382643 7 1 0 -0.886464 1.919255 -0.478603 8 1 0 -0.530002 0.468112 -1.379739 9 6 0 0.568385 0.628448 0.501412 10 1 0 0.346927 -0.102701 1.267911 11 1 0 0.831125 1.553429 1.006797 12 6 0 1.765313 0.158768 -0.301912 13 1 0 1.920300 0.651883 -1.246624 14 6 0 2.614970 -0.765360 0.091269 15 1 0 2.498007 -1.285661 1.024566 16 1 0 3.465848 -1.038425 -0.502988 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7830631 1.6887201 1.5208247 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 214.5096748236 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= 9.46D-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\Antistructure1C2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.008800 0.002824 0.006238 Ang= -1.28 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=4722626. 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) = -231.684605418 A.U. after 12 cycles NFock= 12 Conv=0.85D-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 -0.001328770 -0.000684264 -0.000533368 2 1 0.000212281 0.000198133 0.000137761 3 1 -0.000167590 0.000040460 -0.000107236 4 6 0.002619708 0.000787427 -0.001170116 5 1 0.000536310 -0.000299344 0.001339266 6 6 -0.002167820 -0.000894479 0.001141421 7 1 -0.001065053 0.000175784 -0.000133668 8 1 0.000786466 0.000466835 0.000959969 9 6 0.000746733 0.001123769 0.001293099 10 1 0.000126340 0.000145068 0.000399900 11 1 -0.000814131 0.000072564 -0.001228698 12 6 0.000361233 -0.001894429 -0.002055296 13 1 0.000295707 -0.000857871 -0.000390803 14 6 0.000272479 0.001228629 0.000301431 15 1 -0.000204251 -0.000100657 -0.000055530 16 1 -0.000209644 0.000492374 0.000101869 ------------------------------------------------------------------- Cartesian Forces: Max 0.002619708 RMS 0.000915635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002069840 RMS 0.000637254 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 Update second derivatives using D2CorX and points 6 7 DE= -1.72D-03 DEPred=-1.40D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 5.43D-01 DXNew= 2.9252D+00 1.6295D+00 Trust test= 1.23D+00 RLast= 5.43D-01 DXMaxT set to 1.74D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00097 0.00256 0.01335 0.02558 0.02682 Eigenvalues --- 0.02682 0.02718 0.02764 0.02878 0.04007 Eigenvalues --- 0.04712 0.05283 0.07071 0.10136 0.12652 Eigenvalues --- 0.13252 0.13847 0.15966 0.15991 0.16000 Eigenvalues --- 0.16062 0.16112 0.18671 0.20526 0.21746 Eigenvalues --- 0.22224 0.24344 0.28984 0.34508 0.37103 Eigenvalues --- 0.37207 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37255 0.37304 0.37615 0.40469 0.43675 Eigenvalues --- 0.54007 0.54520 RFO step: Lambda=-1.52102596D-03 EMin= 9.69894681D-04 Quartic linear search produced a step of 0.85851. Iteration 1 RMS(Cart)= 0.15069062 RMS(Int)= 0.03774152 Iteration 2 RMS(Cart)= 0.06153089 RMS(Int)= 0.00182282 Iteration 3 RMS(Cart)= 0.00268024 RMS(Int)= 0.00011610 Iteration 4 RMS(Cart)= 0.00000410 RMS(Int)= 0.00011606 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03105 0.00003 0.00126 0.00010 0.00137 2.03242 R2 2.02828 0.00001 -0.00094 0.00011 -0.00083 2.02745 R3 2.48820 -0.00027 0.00032 -0.00118 -0.00086 2.48733 R4 2.03551 -0.00052 -0.00095 -0.00232 -0.00327 2.03224 R5 2.85558 0.00098 0.00771 0.00045 0.00816 2.86374 R6 2.04810 0.00010 -0.00852 0.00039 -0.00813 2.03996 R7 2.04856 -0.00024 0.00075 -0.00089 -0.00013 2.04842 R8 2.96465 -0.00099 0.01086 -0.00305 0.00781 2.97246 R9 2.04505 0.00021 0.00060 0.00082 0.00141 2.04646 R10 2.05280 -0.00022 0.00095 -0.00131 -0.00036 2.05244 R11 2.86502 -0.00207 -0.00248 -0.01075 -0.01323 2.85179 R12 2.03500 0.00010 0.00313 0.00021 0.00333 2.03834 R13 2.48592 0.00083 -0.00208 0.00218 0.00011 2.48602 R14 2.03129 -0.00023 0.00098 -0.00093 0.00004 2.03134 R15 2.02800 0.00017 -0.00108 0.00075 -0.00033 2.02768 A1 2.03220 -0.00016 -0.00071 -0.00176 -0.00247 2.02972 A2 2.12504 0.00021 0.00079 0.00205 0.00284 2.12787 A3 2.12595 -0.00005 -0.00008 -0.00028 -0.00036 2.12558 A4 2.08178 0.00072 -0.00694 0.00854 0.00153 2.08331 A5 2.16976 -0.00021 -0.00070 -0.00148 -0.00225 2.16751 A6 2.03128 -0.00050 0.00804 -0.00693 0.00103 2.03231 A7 1.91218 0.00008 -0.02071 -0.00095 -0.02173 1.89045 A8 1.90235 0.00102 -0.02321 0.00903 -0.01450 1.88785 A9 1.96264 -0.00153 0.01846 -0.01243 0.00609 1.96873 A10 1.87111 -0.00015 0.01685 0.00063 0.01703 1.88814 A11 1.90248 0.00061 -0.00875 0.00743 -0.00125 1.90123 A12 1.91086 0.00003 0.01771 -0.00314 0.01468 1.92554 A13 1.90717 0.00034 0.00384 0.00214 0.00608 1.91325 A14 1.91364 -0.00027 0.00133 -0.00487 -0.00363 1.91001 A15 1.96954 -0.00150 -0.01095 -0.01054 -0.02151 1.94803 A16 1.87053 0.00010 -0.00263 0.00715 0.00447 1.87500 A17 1.90450 0.00071 0.00565 0.00730 0.01298 1.91748 A18 1.89584 0.00070 0.00314 -0.00024 0.00272 1.89856 A19 2.02261 -0.00058 0.00090 -0.00452 -0.00383 2.01878 A20 2.17630 -0.00003 -0.00127 -0.00114 -0.00263 2.17366 A21 2.08395 0.00062 0.00010 0.00690 0.00678 2.09073 A22 2.12853 -0.00014 0.00084 -0.00108 -0.00029 2.12824 A23 2.12391 0.00019 -0.00186 0.00197 0.00007 2.12398 A24 2.03074 -0.00005 0.00105 -0.00083 0.00018 2.03092 D1 3.13125 0.00016 -0.00813 0.00909 0.00100 3.13224 D2 -0.04004 0.00030 0.00519 0.01470 0.01985 -0.02019 D3 -0.00627 0.00010 -0.00456 0.00494 0.00041 -0.00586 D4 3.10562 0.00024 0.00876 0.01054 0.01927 3.12489 D5 2.55431 -0.00061 -0.02817 -0.03258 -0.06059 2.49372 D6 0.51189 -0.00107 -0.02253 -0.03799 -0.06083 0.45106 D7 -1.61038 -0.00081 -0.04123 -0.03211 -0.07326 -1.68364 D8 -0.61620 -0.00046 -0.01555 -0.02689 -0.04223 -0.65843 D9 -2.65862 -0.00091 -0.00990 -0.03229 -0.04246 -2.70109 D10 1.50230 -0.00065 -0.02861 -0.02641 -0.05489 1.44741 D11 0.16180 0.00073 0.06134 0.13081 0.19225 0.35405 D12 -1.88354 0.00056 0.06153 0.12373 0.18541 -1.69813 D13 2.28395 0.00087 0.06397 0.13458 0.19861 2.48257 D14 2.28583 0.00024 0.04133 0.12658 0.16788 2.45371 D15 0.24049 0.00007 0.04153 0.11951 0.16104 0.40153 D16 -1.87520 0.00038 0.04397 0.13036 0.17424 -1.70096 D17 -1.95561 0.00043 0.06653 0.12981 0.19627 -1.75934 D18 2.28224 0.00026 0.06672 0.12274 0.18943 2.47167 D19 0.16654 0.00057 0.06916 0.13359 0.20264 0.36918 D20 0.73900 0.00024 0.18041 0.11466 0.29515 1.03415 D21 -2.43052 0.00069 0.16137 0.16670 0.32807 -2.10245 D22 2.86266 0.00017 0.18205 0.11553 0.29756 -3.12296 D23 -0.30686 0.00063 0.16301 0.16757 0.33048 0.02363 D24 -1.38677 0.00107 0.18373 0.12794 0.31173 -1.07503 D25 1.72690 0.00153 0.16469 0.17999 0.34466 2.07156 D26 0.03246 -0.00022 0.00989 -0.02671 -0.01688 0.01558 D27 -3.10569 -0.00066 0.02185 -0.05155 -0.02976 -3.13546 D28 -3.13797 0.00023 -0.00977 0.02686 0.01715 -3.12083 D29 0.00706 -0.00021 0.00219 0.00202 0.00426 0.01132 Item Value Threshold Converged? Maximum Force 0.002070 0.000450 NO RMS Force 0.000637 0.000300 NO Maximum Displacement 0.809937 0.001800 NO RMS Displacement 0.192239 0.001200 NO Predicted change in Energy=-1.988792D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.348055 0.969123 -1.001012 2 1 0 -4.944538 1.426436 -0.231730 3 1 0 -3.872270 1.636521 -1.693311 4 6 0 -4.211539 -0.336873 -1.091710 5 1 0 -3.612053 -0.750759 -1.882807 6 6 0 -4.840853 -1.327479 -0.132971 7 1 0 -5.151757 -2.194205 -0.696397 8 1 0 -5.724078 -0.868219 0.295988 9 6 0 -3.855578 -1.784818 1.004687 10 1 0 -3.055667 -1.061791 1.105365 11 1 0 -3.403734 -2.733937 0.731491 12 6 0 -4.568281 -1.948165 2.324825 13 1 0 -5.375050 -2.664052 2.334782 14 6 0 -4.270749 -1.283442 3.420399 15 1 0 -3.486383 -0.548815 3.444505 16 1 0 -4.805189 -1.440110 4.337546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075510 0.000000 3 H 1.072879 1.824859 0.000000 4 C 1.316240 2.094305 2.090769 0.000000 5 H 2.068152 3.040025 2.408885 1.075416 0.000000 6 C 2.504141 2.757635 3.486848 1.515426 2.214606 7 H 3.278013 3.656214 4.159974 2.118953 2.421114 8 H 2.636564 2.480244 3.695974 2.120332 3.036707 9 C 3.442317 3.609254 4.357181 2.572572 3.076719 10 H 3.198702 3.398078 3.972444 2.586248 3.055401 11 H 4.195946 4.539888 5.019970 3.118096 3.288001 12 C 4.429476 4.250350 5.429532 3.794237 4.477981 13 H 5.038075 4.848136 6.081020 4.302367 4.955493 14 C 4.962751 4.597335 5.902118 4.610708 5.370440 15 H 4.775901 4.420695 5.596584 4.598697 5.332619 16 H 5.874825 5.395813 6.834269 5.571927 6.371152 6 7 8 9 10 6 C 0.000000 7 H 1.079502 0.000000 8 H 1.083979 1.752319 0.000000 9 C 1.572956 2.177468 2.198567 0.000000 10 H 2.188825 2.987022 2.795171 1.082941 0.000000 11 H 2.188774 2.320724 3.009081 1.086106 1.748429 12 C 2.549570 3.086869 2.572611 1.509103 2.135590 13 H 2.856852 3.075494 2.739255 2.202499 3.075426 14 C 3.599083 4.307398 3.470810 2.501882 2.623917 15 H 3.903747 4.756874 3.875881 2.759840 2.433154 16 H 4.472078 5.101898 4.183971 3.482605 3.694719 11 12 13 14 15 11 H 0.000000 12 C 2.124222 0.000000 13 H 2.541951 1.078643 0.000000 14 C 3.175827 1.315548 2.074639 0.000000 15 H 3.484542 2.093410 3.045123 1.074936 0.000000 16 H 4.079424 2.089329 2.415334 1.073000 1.825152 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.412137 -0.966732 -0.081591 2 1 0 -1.911159 -1.667891 -0.725112 3 1 0 -3.327146 -1.302826 0.366593 4 6 0 -1.932530 0.238521 0.141635 5 1 0 -2.471913 0.909755 0.785863 6 6 0 -0.636978 0.761651 -0.445218 7 1 0 -0.770492 1.805608 -0.685329 8 1 0 -0.442290 0.224862 -1.366611 9 6 0 0.580854 0.616189 0.539625 10 1 0 0.355670 -0.133279 1.288191 11 1 0 0.740222 1.556826 1.058693 12 6 0 1.846919 0.244999 -0.192966 13 1 0 2.168925 0.940953 -0.951537 14 6 0 2.547775 -0.844947 0.033940 15 1 0 2.248577 -1.570866 0.768113 16 1 0 3.446181 -1.061234 -0.511418 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9935388 1.6760595 1.5084629 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 214.4518938325 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= 9.59D-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\Antistructure1C2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 0.001906 0.005367 0.011955 Ang= 1.52 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=4722670. 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) = -231.686641129 A.U. after 13 cycles NFock= 13 Conv=0.31D-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 -0.001029972 0.000368892 0.000162054 2 1 0.000198899 -0.000364851 -0.000337942 3 1 0.000219338 0.000302719 -0.000252306 4 6 0.001737976 -0.000734829 0.001071179 5 1 0.001465941 -0.000760398 0.000452317 6 6 0.002577784 0.003864723 -0.001819191 7 1 -0.003925906 -0.003332559 0.000467645 8 1 0.001534659 -0.001730389 0.002878490 9 6 -0.001595399 0.001539606 -0.001848265 10 1 -0.001450490 0.000816282 0.000433637 11 1 0.000161522 0.000847617 -0.001888352 12 6 -0.000371601 -0.001510086 -0.000600005 13 1 0.001258490 0.000329517 0.000250095 14 6 -0.000855260 0.000996785 0.000632524 15 1 0.000401490 -0.001020804 0.000072358 16 1 -0.000327472 0.000387776 0.000325762 ------------------------------------------------------------------- Cartesian Forces: Max 0.003925906 RMS 0.001432127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004331046 RMS 0.001253543 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.04D-03 DEPred=-1.99D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.71D-01 DXNew= 2.9252D+00 2.9136D+00 Trust test= 1.02D+00 RLast= 9.71D-01 DXMaxT set to 2.91D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00048 0.00459 0.01364 0.02362 0.02682 Eigenvalues --- 0.02708 0.02753 0.02816 0.02923 0.04149 Eigenvalues --- 0.04675 0.05344 0.07263 0.09914 0.12682 Eigenvalues --- 0.13623 0.14173 0.15971 0.15998 0.16018 Eigenvalues --- 0.16052 0.16128 0.18679 0.20416 0.21822 Eigenvalues --- 0.22170 0.24781 0.29058 0.34553 0.37105 Eigenvalues --- 0.37222 0.37229 0.37230 0.37230 0.37244 Eigenvalues --- 0.37249 0.37304 0.37567 0.42929 0.45012 Eigenvalues --- 0.54146 0.54443 RFO step: Lambda=-1.92784500D-03 EMin= 4.78484655D-04 Quartic linear search produced a step of 0.64091. Iteration 1 RMS(Cart)= 0.16121492 RMS(Int)= 0.03917422 Iteration 2 RMS(Cart)= 0.08258461 RMS(Int)= 0.00174256 Iteration 3 RMS(Cart)= 0.00287726 RMS(Int)= 0.00006975 Iteration 4 RMS(Cart)= 0.00000368 RMS(Int)= 0.00006972 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03242 -0.00051 0.00087 -0.00044 0.00043 2.03285 R2 2.02745 0.00045 -0.00053 0.00045 -0.00008 2.02737 R3 2.48733 0.00034 -0.00055 -0.00034 -0.00089 2.48644 R4 2.03224 0.00078 -0.00210 -0.00047 -0.00257 2.02967 R5 2.86374 -0.00039 0.00523 0.00074 0.00597 2.86971 R6 2.03996 0.00356 -0.00521 0.00338 -0.00184 2.03813 R7 2.04842 -0.00084 -0.00009 -0.00137 -0.00146 2.04697 R8 2.97246 -0.00433 0.00501 -0.00277 0.00223 2.97469 R9 2.04646 -0.00049 0.00091 -0.00088 0.00003 2.04649 R10 2.05244 -0.00020 -0.00023 -0.00074 -0.00097 2.05148 R11 2.85179 0.00063 -0.00848 0.00043 -0.00804 2.84375 R12 2.03834 -0.00116 0.00214 -0.00093 0.00120 2.03954 R13 2.48602 0.00087 0.00007 0.00035 0.00042 2.48644 R14 2.03134 -0.00040 0.00003 -0.00040 -0.00038 2.03096 R15 2.02768 0.00038 -0.00021 0.00038 0.00017 2.02784 A1 2.02972 0.00009 -0.00158 -0.00060 -0.00218 2.02754 A2 2.12787 -0.00024 0.00182 0.00001 0.00183 2.12970 A3 2.12558 0.00015 -0.00023 0.00058 0.00035 2.12593 A4 2.08331 0.00049 0.00098 0.00445 0.00538 2.08869 A5 2.16751 0.00019 -0.00144 0.00071 -0.00078 2.16673 A6 2.03231 -0.00069 0.00066 -0.00516 -0.00455 2.02776 A7 1.89045 0.00218 -0.01393 -0.00134 -0.01532 1.87513 A8 1.88785 0.00396 -0.00929 0.01295 0.00362 1.89147 A9 1.96873 -0.00415 0.00390 -0.00477 -0.00089 1.96784 A10 1.88814 -0.00096 0.01091 -0.00147 0.00932 1.89746 A11 1.90123 0.00081 -0.00080 -0.00025 -0.00115 1.90008 A12 1.92554 -0.00168 0.00941 -0.00494 0.00445 1.92999 A13 1.91325 -0.00050 0.00390 -0.00363 0.00040 1.91365 A14 1.91001 -0.00132 -0.00233 -0.00628 -0.00864 1.90136 A15 1.94803 0.00057 -0.01379 -0.00549 -0.01931 1.92872 A16 1.87500 0.00053 0.00287 0.00228 0.00502 1.88002 A17 1.91748 0.00000 0.00832 0.00525 0.01352 1.93100 A18 1.89856 0.00071 0.00174 0.00820 0.00964 1.90820 A19 2.01878 -0.00033 -0.00245 0.00028 -0.00229 2.01649 A20 2.17366 0.00087 -0.00169 0.00094 -0.00086 2.17280 A21 2.09073 -0.00053 0.00435 -0.00119 0.00304 2.09377 A22 2.12824 -0.00039 -0.00018 -0.00136 -0.00161 2.12663 A23 2.12398 0.00043 0.00005 0.00144 0.00142 2.12540 A24 2.03092 -0.00003 0.00012 0.00013 0.00018 2.03110 D1 3.13224 0.00007 0.00064 -0.00346 -0.00284 3.12941 D2 -0.02019 -0.00016 0.01272 -0.00437 0.00837 -0.01182 D3 -0.00586 0.00008 0.00026 -0.00133 -0.00108 -0.00694 D4 3.12489 -0.00015 0.01235 -0.00224 0.01013 3.13502 D5 2.49372 0.00017 -0.03883 -0.03202 -0.07085 2.42287 D6 0.45106 -0.00200 -0.03899 -0.03654 -0.07555 0.37551 D7 -1.68364 0.00006 -0.04695 -0.03628 -0.08318 -1.76681 D8 -0.65843 -0.00004 -0.02706 -0.03286 -0.05994 -0.71837 D9 -2.70109 -0.00222 -0.02722 -0.03737 -0.06464 -2.76572 D10 1.44741 -0.00016 -0.03518 -0.03712 -0.07227 1.37514 D11 0.35405 0.00080 0.12321 0.18487 0.30808 0.66212 D12 -1.69813 0.00122 0.11883 0.18790 0.30683 -1.39130 D13 2.48257 0.00084 0.12729 0.18534 0.31259 2.79515 D14 2.45371 0.00144 0.10760 0.17993 0.28749 2.74119 D15 0.40153 0.00186 0.10321 0.18297 0.28624 0.68777 D16 -1.70096 0.00148 0.11167 0.18041 0.29200 -1.40896 D17 -1.75934 -0.00024 0.12579 0.17505 0.30084 -1.45850 D18 2.47167 0.00018 0.12141 0.17809 0.29959 2.77126 D19 0.36918 -0.00020 0.12987 0.17553 0.30535 0.67453 D20 1.03415 -0.00018 0.18916 0.02392 0.21314 1.24729 D21 -2.10245 -0.00009 0.21026 0.01483 0.22509 -1.87736 D22 -3.12296 -0.00043 0.19071 0.01925 0.20988 -2.91308 D23 0.02363 -0.00034 0.21181 0.01017 0.22182 0.24545 D24 -1.07503 0.00062 0.19979 0.02978 0.22970 -0.84533 D25 2.07156 0.00071 0.22089 0.02069 0.24165 2.31320 D26 0.01558 -0.00091 -0.01082 -0.02792 -0.03878 -0.02320 D27 -3.13546 -0.00040 -0.01908 0.00078 -0.01834 3.12939 D28 -3.12083 -0.00082 0.01099 -0.03736 -0.02632 3.13604 D29 0.01132 -0.00030 0.00273 -0.00866 -0.00588 0.00545 Item Value Threshold Converged? Maximum Force 0.004331 0.000450 NO RMS Force 0.001254 0.000300 NO Maximum Displacement 0.596811 0.001800 NO RMS Displacement 0.233135 0.001200 NO Predicted change in Energy=-2.108711D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.278291 0.957542 -1.160018 2 1 0 -4.762002 1.544452 -0.399244 3 1 0 -3.822155 1.505436 -1.961722 4 6 0 -4.251290 -0.357183 -1.115133 5 1 0 -3.767189 -0.906215 -1.901142 6 6 0 -4.871478 -1.184989 -0.003284 7 1 0 -5.353420 -2.033572 -0.462487 8 1 0 -5.624303 -0.583227 0.491162 9 6 0 -3.808101 -1.703810 1.034966 10 1 0 -3.058476 -0.940041 1.200826 11 1 0 -3.307437 -2.573875 0.621639 12 6 0 -4.475948 -2.081526 2.329522 13 1 0 -5.073402 -2.979870 2.300028 14 6 0 -4.386027 -1.388393 3.444300 15 1 0 -3.795856 -0.492530 3.509013 16 1 0 -4.890397 -1.692784 4.341226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075740 0.000000 3 H 1.072837 1.823780 0.000000 4 C 1.315768 2.095123 2.090507 0.000000 5 H 2.069802 3.041565 2.413038 1.074058 0.000000 6 C 2.506062 2.760185 3.489262 1.518587 2.213376 7 H 3.254107 3.627125 4.137277 2.109720 2.420081 8 H 2.629089 2.462398 3.691462 2.125193 3.045704 9 C 3.481641 3.676696 4.390854 2.575412 3.042789 10 H 3.265326 3.411001 4.070046 2.669493 3.182079 11 H 4.072808 4.485374 4.855869 2.970009 3.058903 12 C 4.631619 4.547055 5.631032 3.858689 4.447720 13 H 5.301635 5.277550 6.312377 4.383798 4.863751 14 C 5.168632 4.849306 6.157700 4.676535 5.402704 15 H 4.912769 4.511896 5.824217 4.648490 5.426024 16 H 6.136985 5.741797 7.148210 5.653683 6.391200 6 7 8 9 10 6 C 0.000000 7 H 1.078531 0.000000 8 H 1.083209 1.756794 0.000000 9 C 1.574137 2.176952 2.202276 0.000000 10 H 2.190173 3.037959 2.685965 1.082955 0.000000 11 H 2.183061 2.377668 3.057380 1.085595 1.751243 12 C 2.530258 2.927042 2.634993 1.504847 2.141534 13 H 2.927049 2.933493 3.052767 2.197658 3.070680 14 C 3.487531 4.076161 3.301915 2.497674 2.645106 15 H 3.738006 4.535816 3.529712 2.754679 2.464086 16 H 4.374126 4.837994 4.073417 3.478913 3.712770 11 12 13 14 15 11 H 0.000000 12 C 2.127132 0.000000 13 H 2.469910 1.079280 0.000000 14 C 3.245942 1.315769 2.077172 0.000000 15 H 3.592698 2.092518 3.046413 1.074738 0.000000 16 H 4.137319 2.090416 2.420035 1.073088 1.825160 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.572777 -0.841102 -0.003020 2 1 0 -2.148447 -1.693955 -0.502821 3 1 0 -3.543359 -0.982033 0.431822 4 6 0 -1.942094 0.311521 0.067288 5 1 0 -2.405998 1.141907 0.566139 6 6 0 -0.565709 0.567289 -0.521145 7 1 0 -0.585523 1.544674 -0.976728 8 1 0 -0.381007 -0.171564 -1.291419 9 6 0 0.575427 0.533910 0.562647 10 1 0 0.366536 -0.243165 1.287429 11 1 0 0.588379 1.482716 1.090014 12 6 0 1.913487 0.307021 -0.087492 13 1 0 2.301896 1.138667 -0.655249 14 6 0 2.595776 -0.815759 -0.016109 15 1 0 2.240066 -1.660834 0.544586 16 1 0 3.542795 -0.933699 -0.506786 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1276277 1.5845844 1.4632721 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 214.0280763084 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= 9.54D-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\Antistructure1C2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999755 0.019760 0.003792 0.009226 Ang= 2.54 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=4722534. 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) = -231.689111410 A.U. after 13 cycles NFock= 13 Conv=0.31D-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 -0.000423945 0.001191793 -0.000036590 2 1 0.000166272 -0.000734991 -0.000313826 3 1 0.000316395 0.000287032 -0.000370627 4 6 0.000479071 -0.001772256 0.003811414 5 1 0.002104085 -0.000916924 -0.000516953 6 6 0.007502883 0.005038615 -0.004904873 7 1 -0.005365927 -0.004597393 0.002590202 8 1 0.001728540 -0.002268752 0.003729383 9 6 -0.004831759 0.003088651 -0.005906142 10 1 -0.001979813 0.001357868 0.000446203 11 1 0.000731488 0.001229027 -0.001626836 12 6 -0.000536551 -0.003276503 0.001343255 13 1 0.000256808 0.001962249 0.000655909 14 6 0.000315849 -0.000818602 0.001007732 15 1 0.000004610 -0.000126161 -0.000088075 16 1 -0.000468006 0.000356347 0.000179824 ------------------------------------------------------------------- Cartesian Forces: Max 0.007502883 RMS 0.002534040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008269870 RMS 0.001909654 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.47D-03 DEPred=-2.11D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.07D+00 DXNew= 4.9000D+00 3.2106D+00 Trust test= 1.17D+00 RLast= 1.07D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00025 0.00544 0.01367 0.02235 0.02682 Eigenvalues --- 0.02724 0.02760 0.02849 0.02933 0.04249 Eigenvalues --- 0.04653 0.05453 0.07273 0.09684 0.12543 Eigenvalues --- 0.13083 0.14118 0.15972 0.16000 0.16014 Eigenvalues --- 0.16082 0.16210 0.19008 0.20268 0.22031 Eigenvalues --- 0.22343 0.23729 0.29645 0.35366 0.36996 Eigenvalues --- 0.37203 0.37228 0.37230 0.37230 0.37242 Eigenvalues --- 0.37284 0.37309 0.37410 0.42163 0.44969 Eigenvalues --- 0.53920 0.54401 RFO step: Lambda=-1.75200622D-03 EMin= 2.48201344D-04 Quartic linear search produced a step of 0.57554. Iteration 1 RMS(Cart)= 0.14559716 RMS(Int)= 0.03054642 Iteration 2 RMS(Cart)= 0.06347936 RMS(Int)= 0.00091345 Iteration 3 RMS(Cart)= 0.00156953 RMS(Int)= 0.00007440 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00007439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03285 -0.00070 0.00025 -0.00107 -0.00082 2.03204 R2 2.02737 0.00056 -0.00005 0.00088 0.00083 2.02820 R3 2.48644 0.00077 -0.00051 -0.00054 -0.00105 2.48539 R4 2.02967 0.00180 -0.00148 0.00048 -0.00100 2.02867 R5 2.86971 -0.00187 0.00344 -0.00374 -0.00030 2.86941 R6 2.03813 0.00491 -0.00106 0.00798 0.00692 2.04505 R7 2.04697 -0.00076 -0.00084 -0.00151 -0.00235 2.04462 R8 2.97469 -0.00827 0.00128 -0.01554 -0.01426 2.96043 R9 2.04649 -0.00034 0.00001 -0.00062 -0.00060 2.04588 R10 2.05148 -0.00003 -0.00056 -0.00112 -0.00168 2.04980 R11 2.84375 0.00333 -0.00463 0.00605 0.00142 2.84517 R12 2.03954 -0.00179 0.00069 -0.00288 -0.00219 2.03736 R13 2.48644 0.00061 0.00024 0.00098 0.00122 2.48767 R14 2.03096 -0.00011 -0.00022 -0.00022 -0.00043 2.03053 R15 2.02784 0.00027 0.00010 0.00058 0.00067 2.02852 A1 2.02754 0.00029 -0.00126 -0.00032 -0.00158 2.02596 A2 2.12970 -0.00057 0.00105 -0.00085 0.00020 2.12990 A3 2.12593 0.00028 0.00020 0.00117 0.00137 2.12731 A4 2.08869 -0.00020 0.00310 0.00729 0.01037 2.09907 A5 2.16673 0.00053 -0.00045 0.00188 0.00142 2.16815 A6 2.02776 -0.00033 -0.00262 -0.00916 -0.01179 2.01597 A7 1.87513 0.00397 -0.00882 0.01274 0.00380 1.87893 A8 1.89147 0.00496 0.00208 0.02599 0.02801 1.91948 A9 1.96784 -0.00540 -0.00051 -0.01575 -0.01625 1.95158 A10 1.89746 -0.00121 0.00536 -0.00769 -0.00248 1.89497 A11 1.90008 0.00014 -0.00066 -0.00050 -0.00121 1.89887 A12 1.92999 -0.00221 0.00256 -0.01400 -0.01134 1.91866 A13 1.91365 -0.00151 0.00023 -0.00931 -0.00900 1.90465 A14 1.90136 -0.00176 -0.00498 -0.00863 -0.01358 1.88779 A15 1.92872 0.00288 -0.01111 0.00185 -0.00925 1.91947 A16 1.88002 0.00085 0.00289 0.00272 0.00532 1.88534 A17 1.93100 -0.00054 0.00778 0.00535 0.01301 1.94401 A18 1.90820 0.00000 0.00555 0.00787 0.01318 1.92138 A19 2.01649 0.00048 -0.00132 0.00340 0.00204 2.01853 A20 2.17280 0.00068 -0.00050 -0.00072 -0.00127 2.17153 A21 2.09377 -0.00117 0.00175 -0.00280 -0.00110 2.09267 A22 2.12663 -0.00026 -0.00093 -0.00131 -0.00229 2.12435 A23 2.12540 0.00033 0.00082 0.00195 0.00272 2.12812 A24 2.03110 -0.00006 0.00010 -0.00064 -0.00059 2.03051 D1 3.12941 0.00019 -0.00163 0.00234 0.00070 3.13011 D2 -0.01182 -0.00027 0.00482 -0.00610 -0.00128 -0.01309 D3 -0.00694 0.00015 -0.00062 0.00146 0.00084 -0.00611 D4 3.13502 -0.00031 0.00583 -0.00697 -0.00114 3.13388 D5 2.42287 0.00090 -0.04078 -0.02913 -0.06986 2.35301 D6 0.37551 -0.00241 -0.04348 -0.04055 -0.08415 0.29136 D7 -1.76681 0.00046 -0.04787 -0.03079 -0.07859 -1.84540 D8 -0.71837 0.00045 -0.03450 -0.03730 -0.07175 -0.79012 D9 -2.76572 -0.00286 -0.03720 -0.04872 -0.08605 -2.85177 D10 1.37514 0.00000 -0.04159 -0.03896 -0.08049 1.29465 D11 0.66212 0.00037 0.17731 0.10706 0.28438 0.94650 D12 -1.39130 0.00124 0.17659 0.11416 0.29080 -1.10050 D13 2.79515 0.00058 0.17991 0.10878 0.28867 3.08383 D14 2.74119 0.00207 0.16546 0.11283 0.27829 3.01948 D15 0.68777 0.00293 0.16474 0.11993 0.28471 0.97248 D16 -1.40896 0.00228 0.16806 0.11455 0.28259 -1.12638 D17 -1.45850 -0.00066 0.17314 0.09465 0.26777 -1.19073 D18 2.77126 0.00020 0.17243 0.10174 0.27419 3.04545 D19 0.67453 -0.00046 0.17574 0.09637 0.27206 0.94659 D20 1.24729 -0.00053 0.12267 -0.04989 0.07277 1.32006 D21 -1.87736 -0.00031 0.12955 -0.04110 0.08845 -1.78891 D22 -2.91308 -0.00086 0.12079 -0.05680 0.06384 -2.84924 D23 0.24545 -0.00064 0.12767 -0.04800 0.07952 0.32497 D24 -0.84533 -0.00014 0.13220 -0.04536 0.08699 -0.75834 D25 2.31320 0.00008 0.13908 -0.03657 0.10267 2.41587 D26 -0.02320 -0.00015 -0.02232 -0.01737 -0.03969 -0.06289 D27 3.12939 -0.00055 -0.01055 -0.01756 -0.02811 3.10128 D28 3.13604 0.00007 -0.01515 -0.00826 -0.02342 3.11262 D29 0.00545 -0.00034 -0.00338 -0.00846 -0.01184 -0.00640 Item Value Threshold Converged? Maximum Force 0.008270 0.000450 NO RMS Force 0.001910 0.000300 NO Maximum Displacement 0.512284 0.001800 NO RMS Displacement 0.204819 0.001200 NO Predicted change in Energy=-2.449507D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.244189 0.914109 -1.325979 2 1 0 -4.655130 1.613495 -0.620096 3 1 0 -3.803827 1.337892 -2.208253 4 6 0 -4.283355 -0.384970 -1.124387 5 1 0 -3.873637 -1.058255 -1.853277 6 6 0 -4.883604 -1.040479 0.106722 7 1 0 -5.494029 -1.869271 -0.227387 8 1 0 -5.516114 -0.335428 0.629677 9 6 0 -3.778065 -1.585429 1.073688 10 1 0 -3.090300 -0.784455 1.313515 11 1 0 -3.224059 -2.358627 0.552316 12 6 0 -4.414289 -2.152719 2.314751 13 1 0 -4.883887 -3.116359 2.199762 14 6 0 -4.455072 -1.537426 3.477808 15 1 0 -3.974624 -0.588789 3.632163 16 1 0 -4.951593 -1.963873 4.328627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075307 0.000000 3 H 1.073275 1.822887 0.000000 4 C 1.315210 2.094371 2.091164 0.000000 5 H 2.074987 3.044621 2.423304 1.073528 0.000000 6 C 2.506371 2.761167 3.490226 1.518427 2.204982 7 H 3.242870 3.603835 4.131163 2.115063 2.434530 8 H 2.646455 2.470127 3.712920 2.144503 3.063539 9 C 3.496192 3.724415 4.395180 2.554987 2.975596 10 H 3.344175 3.455099 4.173287 2.743417 3.273707 11 H 3.908895 4.381812 4.649852 2.797993 2.810658 12 C 4.763326 4.780764 5.745833 3.869076 4.343111 13 H 5.393026 5.511393 6.359047 4.344087 4.656557 14 C 5.397301 5.173117 6.404909 4.747404 5.384063 15 H 5.187922 4.836823 6.152376 4.770915 5.506419 16 H 6.384181 6.113535 7.412815 5.716191 6.340195 6 7 8 9 10 6 C 0.000000 7 H 1.082194 0.000000 8 H 1.081964 1.757191 0.000000 9 C 1.566592 2.172072 2.186426 0.000000 10 H 2.176657 3.054361 2.560045 1.082635 0.000000 11 H 2.165678 2.449525 3.058240 1.084706 1.753663 12 C 2.516491 2.776445 2.712201 1.505601 2.151178 13 H 2.947897 2.796168 3.255526 2.198779 3.072486 14 C 3.434358 3.862386 3.268403 2.498086 2.667158 15 H 3.668651 4.341008 3.384568 2.752766 2.489266 16 H 4.322240 4.589167 4.080777 3.480663 3.734480 11 12 13 14 15 11 H 0.000000 12 C 2.136638 0.000000 13 H 2.458306 1.078122 0.000000 14 C 3.278455 1.316416 2.076130 0.000000 15 H 3.630583 2.091592 3.044198 1.074508 0.000000 16 H 4.171418 2.092858 2.421750 1.073445 1.824934 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.708736 -0.707809 0.051637 2 1 0 -2.390808 -1.660976 -0.331351 3 1 0 -3.697210 -0.672643 0.468292 4 6 0 -1.935207 0.354962 0.007488 5 1 0 -2.285488 1.295381 0.388771 6 6 0 -0.526933 0.363282 -0.560240 7 1 0 -0.431214 1.239740 -1.187779 8 1 0 -0.369078 -0.516265 -1.170261 9 6 0 0.555984 0.430830 0.569777 10 1 0 0.387313 -0.376181 1.271476 11 1 0 0.432500 1.368571 1.100796 12 6 0 1.933659 0.355352 -0.032841 13 1 0 2.282531 1.254838 -0.514047 14 6 0 2.687886 -0.723580 -0.032522 15 1 0 2.380620 -1.627446 0.460610 16 1 0 3.650920 -0.743243 -0.506298 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6836834 1.5038788 1.4268734 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 213.8586324419 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= 9.51D-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\Antistructure1C2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999727 0.023035 0.002313 0.003080 Ang= 2.68 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=4722588. 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) = -231.691351082 A.U. after 12 cycles NFock= 12 Conv=0.83D-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 0.000432864 0.001601780 -0.001223459 2 1 0.000004913 -0.000764082 0.000023741 3 1 0.000236820 0.000027732 -0.000228960 4 6 -0.002374985 -0.000771351 0.006365065 5 1 0.002205056 -0.000571068 -0.001406230 6 6 0.007356281 0.001394573 -0.006382463 7 1 -0.003533884 -0.002381053 0.003320335 8 1 0.000816136 -0.000435147 0.001968664 9 6 -0.005932969 0.002024300 -0.006260793 10 1 -0.001011402 0.000631541 0.001123431 11 1 0.001496540 0.000104756 0.000032352 12 6 0.000453851 -0.001535415 0.002107886 13 1 -0.000851896 0.001650275 0.000200288 14 6 0.001501888 -0.001666466 0.000633963 15 1 -0.000909980 0.000722030 -0.000247845 16 1 0.000110767 -0.000032405 -0.000025976 ------------------------------------------------------------------- Cartesian Forces: Max 0.007356281 RMS 0.002459482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005794019 RMS 0.001392052 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.24D-03 DEPred=-2.45D-03 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 8.90D-01 DXNew= 5.0454D+00 2.6704D+00 Trust test= 9.14D-01 RLast= 8.90D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.00374 0.01367 0.01953 0.02683 Eigenvalues --- 0.02716 0.02772 0.02804 0.03008 0.04280 Eigenvalues --- 0.04733 0.05501 0.06665 0.09695 0.10037 Eigenvalues --- 0.12861 0.13683 0.15967 0.15985 0.16001 Eigenvalues --- 0.16095 0.16162 0.18898 0.20110 0.21261 Eigenvalues --- 0.22420 0.22724 0.29645 0.31082 0.36058 Eigenvalues --- 0.37171 0.37226 0.37230 0.37231 0.37243 Eigenvalues --- 0.37274 0.37290 0.37323 0.37936 0.43731 Eigenvalues --- 0.53745 0.54413 RFO step: Lambda=-1.30659694D-03 EMin= 1.33160221D-03 Quartic linear search produced a step of 0.35565. Iteration 1 RMS(Cart)= 0.07964721 RMS(Int)= 0.00190905 Iteration 2 RMS(Cart)= 0.00296704 RMS(Int)= 0.00021969 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00021968 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03204 -0.00048 -0.00029 -0.00228 -0.00257 2.02947 R2 2.02820 0.00030 0.00029 0.00146 0.00176 2.02995 R3 2.48539 0.00109 -0.00037 0.00097 0.00059 2.48598 R4 2.02867 0.00215 -0.00036 0.00477 0.00441 2.03308 R5 2.86941 -0.00287 -0.00011 -0.01622 -0.01633 2.85309 R6 2.04505 0.00279 0.00246 0.01251 0.01497 2.06002 R7 2.04462 0.00019 -0.00084 0.00004 -0.00079 2.04382 R8 2.96043 -0.00579 -0.00507 -0.02599 -0.03106 2.92937 R9 2.04588 0.00007 -0.00022 -0.00087 -0.00109 2.04480 R10 2.04980 0.00067 -0.00060 0.00091 0.00031 2.05011 R11 2.84517 0.00240 0.00051 0.00983 0.01033 2.85551 R12 2.03736 -0.00113 -0.00078 -0.00548 -0.00626 2.03110 R13 2.48767 -0.00016 0.00043 0.00122 0.00165 2.48932 R14 2.03053 0.00019 -0.00015 -0.00029 -0.00045 2.03008 R15 2.02852 -0.00006 0.00024 0.00070 0.00094 2.02946 A1 2.02596 0.00047 -0.00056 0.00250 0.00194 2.02790 A2 2.12990 -0.00073 0.00007 -0.00479 -0.00472 2.12519 A3 2.12731 0.00026 0.00049 0.00230 0.00279 2.13009 A4 2.09907 -0.00148 0.00369 0.00161 0.00520 2.10427 A5 2.16815 0.00108 0.00050 0.00653 0.00694 2.17508 A6 2.01597 0.00040 -0.00419 -0.00817 -0.01247 2.00350 A7 1.87893 0.00347 0.00135 0.03768 0.03878 1.91771 A8 1.91948 0.00175 0.00996 0.02566 0.03487 1.95435 A9 1.95158 -0.00266 -0.00578 -0.02473 -0.03031 1.92127 A10 1.89497 -0.00083 -0.00088 -0.01628 -0.01813 1.87685 A11 1.89887 -0.00075 -0.00043 0.00324 0.00312 1.90199 A12 1.91866 -0.00088 -0.00403 -0.02448 -0.02825 1.89040 A13 1.90465 -0.00100 -0.00320 -0.00903 -0.01220 1.89245 A14 1.88779 -0.00051 -0.00483 0.00079 -0.00418 1.88361 A15 1.91947 0.00350 -0.00329 0.01939 0.01608 1.93555 A16 1.88534 0.00050 0.00189 -0.00071 0.00108 1.88642 A17 1.94401 -0.00155 0.00463 -0.01498 -0.01031 1.93370 A18 1.92138 -0.00098 0.00469 0.00447 0.00907 1.93045 A19 2.01853 0.00013 0.00072 0.00119 0.00190 2.02042 A20 2.17153 0.00067 -0.00045 0.00329 0.00282 2.17435 A21 2.09267 -0.00080 -0.00039 -0.00416 -0.00457 2.08810 A22 2.12435 0.00008 -0.00081 -0.00103 -0.00185 2.12250 A23 2.12812 -0.00005 0.00097 0.00212 0.00308 2.13120 A24 2.03051 -0.00002 -0.00021 -0.00094 -0.00116 2.02935 D1 3.13011 0.00023 0.00025 0.00696 0.00729 3.13740 D2 -0.01309 -0.00027 -0.00045 -0.01981 -0.02034 -0.03343 D3 -0.00611 0.00016 0.00030 0.00343 0.00380 -0.00230 D4 3.13388 -0.00034 -0.00041 -0.02335 -0.02382 3.11005 D5 2.35301 0.00059 -0.02484 -0.01534 -0.03976 2.31326 D6 0.29136 -0.00141 -0.02993 -0.03199 -0.06257 0.22879 D7 -1.84540 0.00031 -0.02795 -0.00189 -0.02977 -1.87517 D8 -0.79012 0.00011 -0.02552 -0.04096 -0.06594 -0.85606 D9 -2.85177 -0.00189 -0.03060 -0.05761 -0.08876 -2.94053 D10 1.29465 -0.00017 -0.02863 -0.02751 -0.05596 1.23869 D11 0.94650 -0.00035 0.10114 -0.03219 0.06916 1.01567 D12 -1.10050 -0.00011 0.10342 -0.02684 0.07676 -1.02375 D13 3.08383 -0.00067 0.10267 -0.04424 0.05860 -3.14075 D14 3.01948 0.00184 0.09897 0.00146 0.10043 3.11992 D15 0.97248 0.00208 0.10126 0.00682 0.10802 1.08050 D16 -1.12638 0.00152 0.10050 -0.01058 0.08987 -1.03651 D17 -1.19073 -0.00013 0.09523 -0.03075 0.06436 -1.12637 D18 3.04545 0.00011 0.09751 -0.02540 0.07195 3.11740 D19 0.94659 -0.00046 0.09676 -0.04280 0.05380 1.00039 D20 1.32006 -0.00019 0.02588 -0.12294 -0.09700 1.22306 D21 -1.78891 -0.00015 0.03146 -0.13405 -0.10253 -1.89145 D22 -2.84924 -0.00011 0.02271 -0.13110 -0.10843 -2.95767 D23 0.32497 -0.00006 0.02828 -0.14221 -0.11396 0.21101 D24 -0.75834 -0.00113 0.03094 -0.13872 -0.10780 -0.86614 D25 2.41587 -0.00108 0.03651 -0.14982 -0.11334 2.30253 D26 -0.06289 0.00100 -0.01412 0.01899 0.00488 -0.05802 D27 3.10128 0.00007 -0.01000 0.01049 0.00049 3.10177 D28 3.11262 0.00103 -0.00833 0.00735 -0.00098 3.11164 D29 -0.00640 0.00010 -0.00421 -0.00116 -0.00537 -0.01176 Item Value Threshold Converged? Maximum Force 0.005794 0.000450 NO RMS Force 0.001392 0.000300 NO Maximum Displacement 0.202394 0.001800 NO RMS Displacement 0.079591 0.001200 NO Predicted change in Energy=-9.613913D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.235241 0.891743 -1.375709 2 1 0 -4.698350 1.610376 -0.725737 3 1 0 -3.744300 1.286545 -2.245781 4 6 0 -4.270750 -0.398049 -1.119231 5 1 0 -3.803508 -1.101483 -1.785822 6 6 0 -4.909086 -1.012301 0.103341 7 1 0 -5.542130 -1.849799 -0.190261 8 1 0 -5.530853 -0.304284 0.634243 9 6 0 -3.814865 -1.523894 1.074903 10 1 0 -3.178838 -0.690609 1.343151 11 1 0 -3.210448 -2.251525 0.543699 12 6 0 -4.434142 -2.144031 2.305861 13 1 0 -4.937779 -3.081279 2.153762 14 6 0 -4.415957 -1.601519 3.506112 15 1 0 -3.899141 -0.679833 3.699650 16 1 0 -4.900385 -2.060645 4.347471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073949 0.000000 3 H 1.074205 1.823626 0.000000 4 C 1.315525 2.090801 2.093829 0.000000 5 H 2.080273 3.046096 2.432641 1.075862 0.000000 6 C 2.503405 2.758662 3.487089 1.509788 2.190706 7 H 3.260261 3.601598 4.158606 2.141722 2.475601 8 H 2.673761 2.491692 3.743934 2.161324 3.078306 9 C 3.466629 3.721089 4.350918 2.507904 2.891766 10 H 3.318437 3.447281 4.136340 2.709462 3.217064 11 H 3.822886 4.328926 4.536973 2.706464 2.664767 12 C 4.775923 4.832801 5.741269 3.847909 4.269248 13 H 5.360563 5.510034 6.313339 4.284523 4.552636 14 C 5.484632 5.320203 6.471190 4.781550 5.350672 15 H 5.323728 5.046568 6.264085 4.841395 5.502485 16 H 6.474086 6.265353 7.484061 5.748521 6.304000 6 7 8 9 10 6 C 0.000000 7 H 1.090115 0.000000 8 H 1.081545 1.751728 0.000000 9 C 1.550155 2.165709 2.150871 0.000000 10 H 2.152759 3.046346 2.486719 1.082059 0.000000 11 H 2.148246 2.477261 3.030549 1.084871 1.754019 12 C 2.521404 2.746785 2.716938 1.511070 2.148264 13 H 2.913026 2.715921 3.220618 2.202345 3.076731 14 C 3.488438 3.872090 3.342670 2.505616 2.653040 15 H 3.750195 4.381739 3.492884 2.758412 2.464151 16 H 4.371697 4.587734 4.155762 3.489435 3.723797 11 12 13 14 15 11 H 0.000000 12 C 2.148069 0.000000 13 H 2.502893 1.074811 0.000000 14 C 3.263687 1.317290 2.071434 0.000000 15 H 3.592289 2.091112 3.038994 1.074272 0.000000 16 H 4.166654 2.095831 2.419804 1.073943 1.824500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738406 -0.677187 0.019395 2 1 0 -2.475104 -1.592765 -0.476341 3 1 0 -3.703979 -0.653301 0.489518 4 6 0 -1.923478 0.355188 0.045804 5 1 0 -2.208580 1.264629 0.544917 6 6 0 -0.540888 0.372417 -0.560504 7 1 0 -0.407442 1.277401 -1.153417 8 1 0 -0.375143 -0.472967 -1.214411 9 6 0 0.531422 0.340231 0.558466 10 1 0 0.377238 -0.549601 1.154517 11 1 0 0.374716 1.203926 1.195977 12 6 0 1.923712 0.358088 -0.028510 13 1 0 2.225489 1.282088 -0.487175 14 6 0 2.745960 -0.671052 -0.034191 15 1 0 2.487853 -1.600596 0.438448 16 1 0 3.715017 -0.624926 -0.494792 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3587570 1.4800891 1.4167716 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 214.0711680951 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= 9.32D-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\Antistructure1C2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999597 -0.028352 0.000196 -0.001384 Ang= -3.25 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=4722637. 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) = -231.692061854 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0017 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 0.000797681 0.000401367 -0.001663699 2 1 -0.000312523 0.000174284 0.000406307 3 1 -0.000237769 -0.000493474 0.000317289 4 6 -0.003788242 -0.000228332 0.001580395 5 1 0.001228681 0.001059197 -0.001214680 6 6 -0.001011210 -0.002829405 -0.000849374 7 1 0.001452918 0.001970487 0.000674965 8 1 -0.000358584 0.003004173 -0.001901933 9 6 -0.001735314 -0.001996670 0.000895988 10 1 0.000731597 0.000109503 0.001266514 11 1 0.001840684 -0.001214147 0.001807398 12 6 0.002176018 0.001042668 0.000910581 13 1 -0.001710262 -0.000678917 -0.000743819 14 6 0.001419939 -0.000986373 -0.000917740 15 1 -0.000912950 0.000963612 -0.000016575 16 1 0.000419336 -0.000297974 -0.000551618 ------------------------------------------------------------------- Cartesian Forces: Max 0.003788242 RMS 0.001362219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004244108 RMS 0.001240410 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -7.11D-04 DEPred=-9.61D-04 R= 7.39D-01 TightC=F SS= 1.41D+00 RLast= 3.94D-01 DXNew= 5.0454D+00 1.1829D+00 Trust test= 7.39D-01 RLast= 3.94D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00127 0.00339 0.01369 0.02101 0.02683 Eigenvalues --- 0.02711 0.02742 0.02832 0.02935 0.04291 Eigenvalues --- 0.04727 0.05478 0.07048 0.09566 0.12011 Eigenvalues --- 0.12669 0.13616 0.15951 0.15991 0.16005 Eigenvalues --- 0.16076 0.16201 0.18325 0.20429 0.21542 Eigenvalues --- 0.22248 0.23763 0.29635 0.34637 0.36577 Eigenvalues --- 0.37217 0.37230 0.37230 0.37241 0.37249 Eigenvalues --- 0.37280 0.37313 0.37486 0.38049 0.43811 Eigenvalues --- 0.53831 0.54435 RFO step: Lambda=-7.76319198D-04 EMin= 1.27235382D-03 Quartic linear search produced a step of -0.14416. Iteration 1 RMS(Cart)= 0.08116963 RMS(Int)= 0.00161249 Iteration 2 RMS(Cart)= 0.00256311 RMS(Int)= 0.00004561 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00004560 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02947 0.00050 0.00037 0.00071 0.00108 2.03055 R2 2.02995 -0.00055 -0.00025 -0.00100 -0.00126 2.02870 R3 2.48598 0.00027 -0.00009 0.00105 0.00096 2.48694 R4 2.03308 0.00059 -0.00064 0.00265 0.00201 2.03510 R5 2.85309 -0.00014 0.00235 -0.00507 -0.00272 2.85037 R6 2.06002 -0.00254 -0.00216 -0.00450 -0.00666 2.05336 R7 2.04382 0.00124 0.00011 0.00302 0.00313 2.04696 R8 2.92937 0.00424 0.00448 0.00242 0.00690 2.93627 R9 2.04480 0.00083 0.00016 0.00210 0.00226 2.04706 R10 2.05011 0.00095 -0.00004 0.00288 0.00284 2.05295 R11 2.85551 -0.00166 -0.00149 -0.00557 -0.00706 2.84845 R12 2.03110 0.00150 0.00090 0.00236 0.00326 2.03436 R13 2.48932 -0.00147 -0.00024 -0.00156 -0.00180 2.48752 R14 2.03008 0.00038 0.00006 0.00076 0.00083 2.03090 R15 2.02946 -0.00049 -0.00014 -0.00100 -0.00113 2.02832 A1 2.02790 0.00035 -0.00028 0.00234 0.00206 2.02996 A2 2.12519 -0.00008 0.00068 -0.00172 -0.00104 2.12415 A3 2.13009 -0.00028 -0.00040 -0.00063 -0.00103 2.12906 A4 2.10427 -0.00208 -0.00075 -0.01236 -0.01310 2.09117 A5 2.17508 0.00038 -0.00100 0.00282 0.00184 2.17692 A6 2.00350 0.00170 0.00180 0.00942 0.01123 2.01473 A7 1.91771 -0.00083 -0.00559 0.00328 -0.00231 1.91540 A8 1.95435 -0.00360 -0.00503 -0.02155 -0.02652 1.92783 A9 1.92127 0.00412 0.00437 0.00813 0.01251 1.93378 A10 1.87685 0.00080 0.00261 0.00629 0.00893 1.88578 A11 1.90199 -0.00164 -0.00045 -0.00425 -0.00474 1.89724 A12 1.89040 0.00111 0.00407 0.00835 0.01248 1.90288 A13 1.89245 0.00036 0.00176 0.00674 0.00849 1.90094 A14 1.88361 0.00171 0.00060 0.01140 0.01203 1.89564 A15 1.93555 0.00101 -0.00232 0.00637 0.00407 1.93963 A16 1.88642 -0.00029 -0.00016 -0.00310 -0.00342 1.88301 A17 1.93370 -0.00078 0.00149 -0.00921 -0.00779 1.92591 A18 1.93045 -0.00194 -0.00131 -0.01157 -0.01292 1.91753 A19 2.02042 -0.00017 -0.00027 -0.00289 -0.00319 2.01723 A20 2.17435 -0.00025 -0.00041 0.00038 -0.00006 2.17429 A21 2.08810 0.00041 0.00066 0.00222 0.00285 2.09095 A22 2.12250 0.00056 0.00027 0.00236 0.00247 2.12496 A23 2.13120 -0.00070 -0.00044 -0.00262 -0.00323 2.12797 A24 2.02935 0.00016 0.00017 0.00078 0.00079 2.03014 D1 3.13740 -0.00002 -0.00105 0.00366 0.00260 3.13999 D2 -0.03343 -0.00005 0.00293 -0.00164 0.00131 -0.03212 D3 -0.00230 0.00008 -0.00055 0.00467 0.00410 0.00180 D4 3.11005 0.00005 0.00343 -0.00064 0.00281 3.11287 D5 2.31326 -0.00086 0.00573 -0.03229 -0.02658 2.28668 D6 0.22879 0.00101 0.00902 -0.02852 -0.01949 0.20930 D7 -1.87517 -0.00082 0.00429 -0.03038 -0.02604 -1.90121 D8 -0.85606 -0.00094 0.00951 -0.03765 -0.02818 -0.88424 D9 -2.94053 0.00093 0.01280 -0.03387 -0.02109 -2.96162 D10 1.23869 -0.00091 0.00807 -0.03573 -0.02764 1.21105 D11 1.01567 -0.00004 -0.00997 0.12137 0.11140 1.12707 D12 -1.02375 -0.00081 -0.01107 0.11532 0.10425 -0.91950 D13 -3.14075 -0.00014 -0.00845 0.11836 0.10991 -3.03085 D14 3.11992 0.00043 -0.01448 0.12772 0.11325 -3.05002 D15 1.08050 -0.00033 -0.01557 0.12168 0.10610 1.18660 D16 -1.03651 0.00034 -0.01296 0.12472 0.11176 -0.92474 D17 -1.12637 0.00110 -0.00928 0.13749 0.12823 -0.99815 D18 3.11740 0.00034 -0.01037 0.13145 0.12108 -3.04471 D19 1.00039 0.00100 -0.00776 0.13449 0.12674 1.12713 D20 1.22306 0.00006 0.01398 -0.02199 -0.00801 1.21505 D21 -1.89145 0.00015 0.01478 -0.00899 0.00577 -1.88568 D22 -2.95767 0.00066 0.01563 -0.01541 0.00018 -2.95749 D23 0.21101 0.00075 0.01643 -0.00240 0.01397 0.22497 D24 -0.86614 -0.00148 0.01554 -0.03285 -0.01724 -0.88338 D25 2.30253 -0.00139 0.01634 -0.01985 -0.00345 2.29908 D26 -0.05802 0.00103 -0.00070 0.03770 0.03699 -0.02103 D27 3.10177 0.00028 -0.00007 0.00254 0.00245 3.10422 D28 3.11164 0.00113 0.00014 0.05125 0.05141 -3.12014 D29 -0.01176 0.00038 0.00077 0.01609 0.01687 0.00511 Item Value Threshold Converged? Maximum Force 0.004244 0.000450 NO RMS Force 0.001240 0.000300 NO Maximum Displacement 0.227556 0.001800 NO RMS Displacement 0.080969 0.001200 NO Predicted change in Energy=-4.667044D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.237656 0.867640 -1.444149 2 1 0 -4.671372 1.624151 -0.816319 3 1 0 -3.765616 1.210385 -2.345367 4 6 0 -4.287361 -0.408129 -1.124953 5 1 0 -3.843772 -1.141035 -1.777524 6 6 0 -4.902062 -0.954193 0.139594 7 1 0 -5.573517 -1.773409 -0.102719 8 1 0 -5.477149 -0.186647 0.643056 9 6 0 -3.803537 -1.479217 1.104946 10 1 0 -3.187569 -0.646495 1.422120 11 1 0 -3.169839 -2.175683 0.563127 12 6 0 -4.413417 -2.165251 2.300544 13 1 0 -4.896318 -3.106316 2.100215 14 6 0 -4.425067 -1.670519 3.520320 15 1 0 -3.969858 -0.724804 3.751414 16 1 0 -4.901661 -2.181062 4.335347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074518 0.000000 3 H 1.073541 1.824714 0.000000 4 C 1.316033 2.091144 2.093135 0.000000 5 H 2.073899 3.042218 2.420275 1.076927 0.000000 6 C 2.503748 2.759502 3.485963 1.508350 2.197778 7 H 3.249476 3.586991 4.147409 2.136153 2.489354 8 H 2.646561 2.461309 3.716411 2.142546 3.072130 9 C 3.492003 3.751706 4.374935 2.520667 2.902519 10 H 3.407460 3.516833 4.239823 2.784590 3.303467 11 H 3.798842 4.312332 4.503303 2.687510 2.646380 12 C 4.822038 4.913344 5.779191 3.851934 4.243130 13 H 5.365508 5.561843 6.298856 4.248852 4.472923 14 C 5.578829 5.451785 6.568163 4.815719 5.355876 15 H 5.440723 5.184004 6.399798 4.896942 5.546017 16 H 6.567957 6.408771 7.577892 5.773692 6.290308 6 7 8 9 10 6 C 0.000000 7 H 1.086591 0.000000 8 H 1.083202 1.755927 0.000000 9 C 1.553806 2.162830 2.164500 0.000000 10 H 2.163109 3.047592 2.461824 1.083255 0.000000 11 H 2.161484 2.526429 3.047348 1.086372 1.754024 12 C 2.524904 2.697229 2.791715 1.507332 2.140316 13 H 2.911306 2.662360 3.314385 2.198222 3.070888 14 C 3.488547 3.802096 3.404028 2.501385 2.642436 15 H 3.737228 4.304142 3.496203 2.756918 2.458397 16 H 4.371447 4.507105 4.235787 3.483382 3.712128 11 12 13 14 15 11 H 0.000000 12 C 2.136636 0.000000 13 H 2.491876 1.076535 0.000000 14 C 3.252042 1.316339 2.073713 0.000000 15 H 3.593085 2.092047 3.042431 1.074708 0.000000 16 H 4.150768 2.092619 2.419078 1.073343 1.824808 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.790614 -0.620444 0.040523 2 1 0 -2.567916 -1.573349 -0.403287 3 1 0 -3.758482 -0.521469 0.494312 4 6 0 -1.923982 0.369814 0.023738 5 1 0 -2.179659 1.312853 0.476594 6 6 0 -0.537200 0.288170 -0.563876 7 1 0 -0.365544 1.137846 -1.219059 8 1 0 -0.427288 -0.615662 -1.150676 9 6 0 0.538526 0.298173 0.557297 10 1 0 0.428466 -0.596827 1.157551 11 1 0 0.360874 1.155365 1.200621 12 6 0 1.927667 0.372447 -0.023066 13 1 0 2.188349 1.308511 -0.486485 14 6 0 2.787739 -0.624017 -0.032222 15 1 0 2.552881 -1.577832 0.403756 16 1 0 3.755502 -0.534304 -0.487691 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1568064 1.4477393 1.3973673 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 213.7769106590 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= 9.27D-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\Antistructure1C2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.012852 -0.000506 0.000683 Ang= 1.48 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=4722431. 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) = -231.692368030 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0017 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 -0.000262589 0.000057928 -0.000223638 2 1 -0.000002947 0.000180510 0.000059338 3 1 -0.000126836 -0.000183110 0.000040569 4 6 -0.000023885 0.000266072 -0.000469079 5 1 0.000334509 0.000264005 -0.000059612 6 6 0.001018476 -0.000479433 -0.000576899 7 1 -0.000369457 0.000579172 0.000071639 8 1 -0.000327843 -0.000354677 0.000275816 9 6 -0.000298808 -0.000201124 -0.000239450 10 1 0.000291936 0.000082946 -0.000443781 11 1 0.000357478 0.000051291 0.000470270 12 6 -0.000953064 0.000608450 0.000867391 13 1 0.000230952 -0.000461333 0.000277530 14 6 -0.001011735 0.000261331 -0.000343768 15 1 0.000790385 -0.000434245 0.000203668 16 1 0.000353430 -0.000237782 0.000090007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018476 RMS 0.000421525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001267074 RMS 0.000368219 Search for a local minimum. Step number 12 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 11 12 DE= -3.06D-04 DEPred=-4.67D-04 R= 6.56D-01 TightC=F SS= 1.41D+00 RLast= 3.60D-01 DXNew= 5.0454D+00 1.0814D+00 Trust test= 6.56D-01 RLast= 3.60D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00313 0.01395 0.02127 0.02677 Eigenvalues --- 0.02696 0.02723 0.02822 0.03298 0.04247 Eigenvalues --- 0.04777 0.05438 0.07163 0.09351 0.11243 Eigenvalues --- 0.12756 0.13518 0.15932 0.15984 0.15995 Eigenvalues --- 0.16051 0.16206 0.18097 0.19808 0.21494 Eigenvalues --- 0.21928 0.22905 0.29746 0.33471 0.36299 Eigenvalues --- 0.37135 0.37221 0.37230 0.37235 0.37243 Eigenvalues --- 0.37277 0.37314 0.37336 0.37502 0.43729 Eigenvalues --- 0.53798 0.54216 RFO step: Lambda=-2.68084758D-04 EMin= 2.21825589D-03 Quartic linear search produced a step of -0.20251. Iteration 1 RMS(Cart)= 0.06157146 RMS(Int)= 0.00159665 Iteration 2 RMS(Cart)= 0.00266561 RMS(Int)= 0.00001452 Iteration 3 RMS(Cart)= 0.00000386 RMS(Int)= 0.00001440 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03055 0.00016 -0.00022 0.00073 0.00052 2.03106 R2 2.02870 -0.00015 0.00025 -0.00087 -0.00061 2.02808 R3 2.48694 0.00007 -0.00019 0.00063 0.00043 2.48737 R4 2.03510 -0.00001 -0.00041 0.00097 0.00057 2.03566 R5 2.85037 0.00073 0.00055 -0.00121 -0.00066 2.84971 R6 2.05336 -0.00022 0.00135 -0.00228 -0.00093 2.05243 R7 2.04696 0.00005 -0.00063 0.00145 0.00081 2.04777 R8 2.93627 0.00049 -0.00140 0.00451 0.00311 2.93938 R9 2.04706 0.00010 -0.00046 0.00118 0.00072 2.04778 R10 2.05295 -0.00006 -0.00057 0.00101 0.00043 2.05338 R11 2.84845 0.00123 0.00143 -0.00008 0.00135 2.84980 R12 2.03436 0.00025 -0.00066 0.00187 0.00121 2.03556 R13 2.48752 -0.00020 0.00036 -0.00062 -0.00025 2.48727 R14 2.03090 0.00000 -0.00017 0.00006 -0.00011 2.03080 R15 2.02832 0.00002 0.00023 -0.00026 -0.00003 2.02829 A1 2.02996 0.00003 -0.00042 0.00151 0.00109 2.03106 A2 2.12415 0.00021 0.00021 0.00073 0.00094 2.12509 A3 2.12906 -0.00024 0.00021 -0.00225 -0.00204 2.12702 A4 2.09117 -0.00029 0.00265 -0.00709 -0.00444 2.08673 A5 2.17692 -0.00006 -0.00037 0.00005 -0.00032 2.17659 A6 2.01473 0.00035 -0.00227 0.00705 0.00477 2.01951 A7 1.91540 -0.00027 0.00047 -0.00111 -0.00066 1.91474 A8 1.92783 -0.00031 0.00537 -0.00894 -0.00357 1.92426 A9 1.93378 0.00127 -0.00253 0.01015 0.00760 1.94138 A10 1.88578 -0.00015 -0.00181 -0.00284 -0.00464 1.88114 A11 1.89724 -0.00015 0.00096 0.00059 0.00154 1.89878 A12 1.90288 -0.00042 -0.00253 0.00199 -0.00054 1.90234 A13 1.90094 -0.00015 -0.00172 0.00402 0.00230 1.90324 A14 1.89564 0.00019 -0.00244 0.00572 0.00329 1.89893 A15 1.93963 0.00028 -0.00083 0.00613 0.00530 1.94492 A16 1.88301 -0.00020 0.00069 -0.00408 -0.00337 1.87964 A17 1.92591 0.00005 0.00158 -0.00323 -0.00166 1.92425 A18 1.91753 -0.00019 0.00262 -0.00863 -0.00601 1.91152 A19 2.01723 0.00007 0.00065 -0.00148 -0.00087 2.01636 A20 2.17429 0.00034 0.00001 0.00250 0.00248 2.17677 A21 2.09095 -0.00040 -0.00058 -0.00050 -0.00112 2.08983 A22 2.12496 0.00006 -0.00050 0.00136 0.00081 2.12577 A23 2.12797 -0.00005 0.00065 -0.00163 -0.00102 2.12695 A24 2.03014 0.00001 -0.00016 0.00050 0.00029 2.03043 D1 3.13999 -0.00001 -0.00053 0.00226 0.00174 -3.14146 D2 -0.03212 0.00009 -0.00027 0.00271 0.00245 -0.02968 D3 0.00180 0.00004 -0.00083 0.00451 0.00368 0.00548 D4 3.11287 0.00014 -0.00057 0.00496 0.00439 3.11726 D5 2.28668 -0.00058 0.00538 -0.00851 -0.00313 2.28354 D6 0.20930 -0.00003 0.00395 0.00121 0.00517 0.21447 D7 -1.90121 -0.00014 0.00527 -0.00206 0.00321 -1.89801 D8 -0.88424 -0.00050 0.00571 -0.00829 -0.00259 -0.88683 D9 -2.96162 0.00005 0.00427 0.00143 0.00571 -2.95591 D10 1.21105 -0.00005 0.00560 -0.00184 0.00375 1.21481 D11 1.12707 -0.00037 -0.02256 -0.03792 -0.06049 1.06658 D12 -0.91950 -0.00015 -0.02111 -0.03848 -0.05959 -0.97909 D13 -3.03085 -0.00022 -0.02226 -0.03534 -0.05760 -3.08845 D14 -3.05002 -0.00002 -0.02293 -0.03263 -0.05556 -3.10558 D15 1.18660 0.00020 -0.02149 -0.03319 -0.05466 1.13194 D16 -0.92474 0.00014 -0.02263 -0.03005 -0.05267 -0.97742 D17 -0.99815 -0.00051 -0.02597 -0.03458 -0.06055 -1.05870 D18 -3.04471 -0.00030 -0.02452 -0.03514 -0.05965 -3.10437 D19 1.12713 -0.00036 -0.02566 -0.03200 -0.05766 1.06946 D20 1.21505 0.00007 0.00162 -0.08509 -0.08347 1.13158 D21 -1.88568 -0.00037 -0.00117 -0.10012 -0.10129 -1.98697 D22 -2.95749 0.00011 -0.00004 -0.07812 -0.07816 -3.03565 D23 0.22497 -0.00033 -0.00283 -0.09315 -0.09598 0.12899 D24 -0.88338 -0.00023 0.00349 -0.09051 -0.08702 -0.97040 D25 2.29908 -0.00066 0.00070 -0.10554 -0.10484 2.19424 D26 -0.02103 -0.00057 -0.00749 0.00299 -0.00450 -0.02553 D27 3.10422 0.00061 -0.00050 0.02044 0.01994 3.12417 D28 -3.12014 -0.00103 -0.01041 -0.01262 -0.02303 3.14002 D29 0.00511 0.00014 -0.00342 0.00483 0.00141 0.00653 Item Value Threshold Converged? Maximum Force 0.001267 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.225145 0.001800 NO RMS Displacement 0.061018 0.001200 NO Predicted change in Energy=-1.611101D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.247645 0.879916 -1.434327 2 1 0 -4.722882 1.614421 -0.809964 3 1 0 -3.762241 1.247629 -2.318047 4 6 0 -4.265771 -0.401364 -1.133431 5 1 0 -3.777723 -1.107160 -1.784645 6 6 0 -4.901305 -0.983946 0.103807 7 1 0 -5.540117 -1.818280 -0.170818 8 1 0 -5.519695 -0.240795 0.593277 9 6 0 -3.824132 -1.486633 1.107017 10 1 0 -3.206948 -0.649767 1.411989 11 1 0 -3.182477 -2.203422 0.601846 12 6 0 -4.454686 -2.136907 2.312735 13 1 0 -5.005514 -3.041727 2.117305 14 6 0 -4.391925 -1.662704 3.538945 15 1 0 -3.850716 -0.763869 3.771463 16 1 0 -4.871994 -2.155976 4.362500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074791 0.000000 3 H 1.073216 1.825289 0.000000 4 C 1.316262 2.092121 2.091898 0.000000 5 H 2.071719 3.041435 2.414495 1.077227 0.000000 6 C 2.503419 2.760130 3.484648 1.508000 2.200879 7 H 3.247646 3.586059 4.143819 2.135002 2.493224 8 H 2.642969 2.458826 3.712124 2.140007 3.072389 9 C 3.498335 3.754877 4.383045 2.528331 2.916824 10 H 3.394775 3.515918 4.221567 2.768027 3.279247 11 H 3.845459 4.352238 4.557593 2.726192 2.692852 12 C 4.815035 4.888317 5.777431 3.863141 4.278690 13 H 5.344880 5.507132 6.294176 4.252767 4.524958 14 C 5.587411 5.455464 6.570456 4.841280 5.387623 15 H 5.473557 5.235113 6.413742 4.935754 5.567182 16 H 6.573405 6.402540 7.579300 5.800985 6.331259 6 7 8 9 10 6 C 0.000000 7 H 1.086100 0.000000 8 H 1.083633 1.752917 0.000000 9 C 1.555451 2.165053 2.165866 0.000000 10 H 2.166533 3.051947 2.487237 1.083638 0.000000 11 H 2.165534 2.510739 3.051978 1.086602 1.752362 12 C 2.531433 2.729051 2.772367 1.508049 2.140042 13 H 2.880886 2.649176 3.229902 2.198787 3.074701 14 C 3.538411 3.886500 3.459862 2.503530 2.637073 15 H 3.821501 4.416722 3.627666 2.760864 2.448382 16 H 4.417124 4.594714 4.277204 3.484854 3.707636 11 12 13 14 15 11 H 0.000000 12 C 2.133092 0.000000 13 H 2.514525 1.077174 0.000000 14 C 3.222063 1.316205 2.073464 0.000000 15 H 3.544760 2.092343 3.042767 1.074652 0.000000 16 H 4.123013 2.091900 2.417288 1.073325 1.824910 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.783580 -0.646506 -0.001679 2 1 0 -2.549999 -1.546457 -0.540849 3 1 0 -3.747100 -0.609591 0.469554 4 6 0 -1.935471 0.357471 0.071019 5 1 0 -2.206223 1.243102 0.621265 6 6 0 -0.556699 0.362751 -0.539736 7 1 0 -0.412120 1.275898 -1.109713 8 1 0 -0.444591 -0.473243 -1.220035 9 6 0 0.544738 0.275786 0.555115 10 1 0 0.426486 -0.651734 1.102833 11 1 0 0.406267 1.093725 1.256902 12 6 0 1.925924 0.355114 -0.045088 13 1 0 2.171327 1.288553 -0.523390 14 6 0 2.803671 -0.625657 -0.038422 15 1 0 2.594229 -1.569839 0.430119 16 1 0 3.770225 -0.524163 -0.493944 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0367383 1.4410223 1.3892726 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 213.4900136336 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= 9.29D-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\Antistructure1C2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999582 -0.028857 -0.001026 -0.001411 Ang= -3.31 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=4722403. 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) = -231.692517186 A.U. after 11 cycles NFock= 11 Conv=0.29D-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 -0.000668824 -0.000156475 0.000126103 2 1 0.000055823 0.000026846 -0.000098812 3 1 0.000056992 0.000081634 -0.000046392 4 6 0.001105212 0.000142235 -0.000751004 5 1 0.000017747 -0.000015543 0.000361831 6 6 0.000568336 -0.000026627 0.000928083 7 1 -0.000311975 -0.000087290 0.000133241 8 1 0.000153534 -0.000182344 0.000356614 9 6 -0.000141774 -0.000026191 -0.000555752 10 1 -0.000206558 0.000144268 -0.000400325 11 1 0.000108918 0.000163658 -0.000360286 12 6 -0.000941322 0.000143465 0.000129595 13 1 0.000025186 0.000081062 0.000170538 14 6 0.000415154 -0.000387101 0.000007993 15 1 -0.000186525 0.000082720 -0.000040445 16 1 -0.000049925 0.000015684 0.000039019 ------------------------------------------------------------------- Cartesian Forces: Max 0.001105212 RMS 0.000353368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001397989 RMS 0.000258973 Search for a local minimum. Step number 13 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 11 12 13 DE= -1.49D-04 DEPred=-1.61D-04 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 5.0454D+00 8.6115D-01 Trust test= 9.26D-01 RLast= 2.87D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00221 0.00289 0.01357 0.02089 0.02670 Eigenvalues --- 0.02701 0.02726 0.02807 0.03422 0.04229 Eigenvalues --- 0.04777 0.05401 0.07112 0.09862 0.11681 Eigenvalues --- 0.12774 0.13521 0.15939 0.15964 0.15997 Eigenvalues --- 0.16050 0.16238 0.18430 0.19730 0.21428 Eigenvalues --- 0.22224 0.22918 0.29672 0.35471 0.36666 Eigenvalues --- 0.37166 0.37230 0.37233 0.37241 0.37242 Eigenvalues --- 0.37288 0.37296 0.37502 0.37992 0.43578 Eigenvalues --- 0.53805 0.54176 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-1.09704792D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98166 0.01834 Iteration 1 RMS(Cart)= 0.01873577 RMS(Int)= 0.00011722 Iteration 2 RMS(Cart)= 0.00018604 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03106 -0.00006 -0.00001 -0.00006 -0.00007 2.03099 R2 2.02808 0.00009 0.00001 0.00008 0.00009 2.02817 R3 2.48737 -0.00005 -0.00001 -0.00007 -0.00008 2.48730 R4 2.03566 -0.00020 -0.00001 -0.00031 -0.00032 2.03534 R5 2.84971 0.00060 0.00001 0.00007 0.00008 2.84979 R6 2.05243 0.00022 0.00002 0.00053 0.00055 2.05298 R7 2.04777 -0.00005 -0.00001 0.00020 0.00018 2.04795 R8 2.93938 -0.00140 -0.00006 -0.00398 -0.00404 2.93533 R9 2.04778 -0.00012 -0.00001 0.00001 -0.00001 2.04777 R10 2.05338 0.00012 -0.00001 0.00050 0.00049 2.05387 R11 2.84980 0.00058 -0.00002 0.00120 0.00118 2.85098 R12 2.03556 -0.00011 -0.00002 0.00004 0.00002 2.03558 R13 2.48727 -0.00009 0.00000 -0.00025 -0.00024 2.48702 R14 2.03080 -0.00003 0.00000 -0.00011 -0.00011 2.03069 R15 2.02829 0.00005 0.00000 0.00009 0.00009 2.02838 A1 2.03106 -0.00010 -0.00002 -0.00025 -0.00027 2.03078 A2 2.12509 0.00010 -0.00002 0.00067 0.00065 2.12574 A3 2.12702 0.00000 0.00004 -0.00041 -0.00037 2.12665 A4 2.08673 0.00034 0.00008 0.00112 0.00120 2.08793 A5 2.17659 -0.00020 0.00001 -0.00041 -0.00040 2.17619 A6 2.01951 -0.00014 -0.00009 -0.00064 -0.00073 2.01878 A7 1.91474 0.00015 0.00001 0.00080 0.00081 1.91555 A8 1.92426 0.00030 0.00007 0.00197 0.00203 1.92630 A9 1.94138 -0.00018 -0.00014 0.00030 0.00016 1.94154 A10 1.88114 -0.00006 0.00009 -0.00178 -0.00169 1.87945 A11 1.89878 -0.00009 -0.00003 -0.00041 -0.00044 1.89834 A12 1.90234 -0.00012 0.00001 -0.00098 -0.00097 1.90137 A13 1.90324 -0.00021 -0.00004 -0.00259 -0.00263 1.90061 A14 1.89893 -0.00010 -0.00006 0.00047 0.00041 1.89935 A15 1.94492 -0.00041 -0.00010 -0.00079 -0.00088 1.94404 A16 1.87964 -0.00003 0.00006 -0.00066 -0.00060 1.87904 A17 1.92425 0.00038 0.00003 0.00184 0.00187 1.92611 A18 1.91152 0.00038 0.00011 0.00169 0.00180 1.91332 A19 2.01636 0.00012 0.00002 0.00016 0.00016 2.01652 A20 2.17677 0.00008 -0.00005 0.00088 0.00083 2.17760 A21 2.08983 -0.00020 0.00002 -0.00087 -0.00086 2.08897 A22 2.12577 -0.00001 -0.00001 0.00018 0.00016 2.12593 A23 2.12695 0.00002 0.00002 -0.00012 -0.00011 2.12684 A24 2.03043 -0.00001 -0.00001 -0.00002 -0.00002 2.03041 D1 -3.14146 -0.00006 -0.00003 -0.00109 -0.00112 3.14061 D2 -0.02968 0.00006 -0.00004 0.00179 0.00175 -0.02793 D3 0.00548 -0.00009 -0.00007 -0.00186 -0.00192 0.00355 D4 3.11726 0.00003 -0.00008 0.00102 0.00094 3.11820 D5 2.28354 -0.00018 0.00006 -0.01855 -0.01849 2.26506 D6 0.21447 -0.00038 -0.00009 -0.01805 -0.01814 0.19632 D7 -1.89801 -0.00031 -0.00006 -0.01834 -0.01840 -1.91641 D8 -0.88683 -0.00006 0.00005 -0.01574 -0.01569 -0.90252 D9 -2.95591 -0.00026 -0.00010 -0.01524 -0.01535 -2.97126 D10 1.21481 -0.00019 -0.00007 -0.01554 -0.01561 1.19920 D11 1.06658 -0.00003 0.00111 0.01056 0.01167 1.07824 D12 -0.97909 0.00018 0.00109 0.01253 0.01362 -0.96547 D13 -3.08845 0.00004 0.00106 0.01060 0.01166 -3.07679 D14 -3.10558 -0.00002 0.00102 0.01147 0.01248 -3.09310 D15 1.13194 0.00020 0.00100 0.01344 0.01444 1.14637 D16 -0.97742 0.00005 0.00097 0.01151 0.01248 -0.96494 D17 -1.05870 -0.00021 0.00111 0.00856 0.00967 -1.04903 D18 -3.10437 0.00001 0.00109 0.01053 0.01162 -3.09275 D19 1.06946 -0.00014 0.00106 0.00860 0.00966 1.07912 D20 1.13158 0.00006 0.00153 -0.02309 -0.02156 1.11002 D21 -1.98697 -0.00004 0.00186 -0.03144 -0.02959 -2.01656 D22 -3.03565 -0.00022 0.00143 -0.02564 -0.02420 -3.05985 D23 0.12899 -0.00032 0.00176 -0.03399 -0.03223 0.09676 D24 -0.97040 0.00020 0.00160 -0.02430 -0.02271 -0.99311 D25 2.19424 0.00009 0.00192 -0.03266 -0.03073 2.16351 D26 -0.02553 0.00023 0.00008 0.00995 0.01003 -0.01549 D27 3.12417 0.00002 -0.00037 0.00451 0.00414 3.12831 D28 3.14002 0.00012 0.00042 0.00126 0.00168 -3.14148 D29 0.00653 -0.00009 -0.00003 -0.00419 -0.00421 0.00231 Item Value Threshold Converged? Maximum Force 0.001398 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.053878 0.001800 NO RMS Displacement 0.018770 0.001200 NO Predicted change in Energy=-2.436692D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.252617 0.875851 -1.449771 2 1 0 -4.740058 1.613286 -0.838475 3 1 0 -3.764226 1.237564 -2.334377 4 6 0 -4.258898 -0.401659 -1.132964 5 1 0 -3.759866 -1.111085 -1.771502 6 6 0 -4.898881 -0.975439 0.106147 7 1 0 -5.540952 -1.808922 -0.164580 8 1 0 -5.515973 -0.228843 0.592213 9 6 0 -3.827089 -1.476624 1.112553 10 1 0 -3.216130 -0.636774 1.421814 11 1 0 -3.178448 -2.188363 0.608605 12 6 0 -4.463600 -2.132733 2.312745 13 1 0 -5.027722 -3.027319 2.108274 14 6 0 -4.384096 -1.679827 3.545876 15 1 0 -3.830892 -0.791019 3.788236 16 1 0 -4.866324 -2.178678 4.364857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074752 0.000000 3 H 1.073262 1.825140 0.000000 4 C 1.316220 2.092425 2.091685 0.000000 5 H 2.072252 3.041959 2.415161 1.077056 0.000000 6 C 2.503160 2.760260 3.484391 1.508044 2.200300 7 H 3.243383 3.578698 4.140756 2.135842 2.498288 8 H 2.643127 2.458120 3.712668 2.141575 3.073990 9 C 3.504385 3.766639 4.387721 2.526728 2.907904 10 H 3.407102 3.534690 4.233500 2.769393 3.273818 11 H 3.844497 4.357201 4.554257 2.718961 2.676468 12 C 4.822097 4.902987 5.783059 3.861533 4.268499 13 H 5.338090 5.504662 6.286716 4.241557 4.509110 14 C 5.612955 5.494892 6.593390 4.851900 5.384017 15 H 5.512987 5.292799 6.450270 4.955098 5.569396 16 H 6.596717 6.439689 7.600333 5.809716 6.326049 6 7 8 9 10 6 C 0.000000 7 H 1.086390 0.000000 8 H 1.083729 1.752145 0.000000 9 C 1.553312 2.163057 2.163341 0.000000 10 H 2.162713 3.048832 2.478695 1.083634 0.000000 11 H 2.164149 2.514600 3.050248 1.086863 1.752187 12 C 2.529403 2.720787 2.773539 1.508671 2.141923 13 H 2.869726 2.629403 3.219984 2.199463 3.076979 14 C 3.548648 3.888761 3.480032 2.504518 2.638891 15 H 3.838280 4.425515 3.656515 2.762128 2.449832 16 H 4.425546 4.594304 4.296130 3.485738 3.709731 11 12 13 14 15 11 H 0.000000 12 C 2.135136 0.000000 13 H 2.524415 1.077184 0.000000 14 C 3.215549 1.316076 2.072845 0.000000 15 H 3.533880 2.092269 3.042320 1.074594 0.000000 16 H 4.118063 2.091759 2.416279 1.073371 1.824886 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.795185 -0.636089 -0.009096 2 1 0 -2.574426 -1.527807 -0.566947 3 1 0 -3.756585 -0.597306 0.466400 4 6 0 -1.935024 0.356057 0.081484 5 1 0 -2.192952 1.234264 0.649177 6 6 0 -0.558818 0.357756 -0.535162 7 1 0 -0.411635 1.272739 -1.102072 8 1 0 -0.451491 -0.474952 -1.220398 9 6 0 0.545517 0.260909 0.552883 10 1 0 0.430395 -0.674616 1.087488 11 1 0 0.405905 1.068168 1.267104 12 6 0 1.924170 0.353049 -0.052851 13 1 0 2.156626 1.286023 -0.538495 14 6 0 2.817662 -0.613090 -0.035416 15 1 0 2.621808 -1.557169 0.439041 16 1 0 3.782419 -0.500893 -0.492341 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2449718 1.4329444 1.3844551 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 213.4437806813 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= 9.25D-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\Antistructure1C2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003395 -0.000246 -0.000099 Ang= -0.39 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=4722403. 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) = -231.692547843 A.U. after 10 cycles NFock= 10 Conv=0.53D-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 -0.000393107 -0.000124404 -0.000047145 2 1 0.000057502 -0.000028787 -0.000046348 3 1 0.000014927 0.000091111 -0.000055000 4 6 0.000461650 0.000339220 -0.000459561 5 1 0.000126648 -0.000016837 0.000271312 6 6 -0.000126481 -0.000180764 0.000531533 7 1 -0.000160651 0.000001268 -0.000123715 8 1 0.000162172 -0.000012698 0.000055189 9 6 -0.000103364 0.000038364 -0.000177652 10 1 0.000012646 -0.000090837 0.000001038 11 1 -0.000103791 -0.000006051 -0.000073380 12 6 0.000132813 -0.000198797 0.000062445 13 1 0.000015954 0.000114184 0.000007969 14 6 -0.000115516 0.000090356 0.000024375 15 1 0.000013319 -0.000015600 0.000007959 16 1 0.000005279 0.000000270 0.000020983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531533 RMS 0.000169988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000489302 RMS 0.000099996 Search for a local minimum. Step number 14 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 11 12 13 14 DE= -3.07D-05 DEPred=-2.44D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 8.75D-02 DXNew= 5.0454D+00 2.6245D-01 Trust test= 1.26D+00 RLast= 8.75D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00199 0.00288 0.01384 0.01685 0.02669 Eigenvalues --- 0.02706 0.02732 0.02771 0.03455 0.04258 Eigenvalues --- 0.04736 0.05416 0.07168 0.09896 0.11694 Eigenvalues --- 0.12766 0.13819 0.15948 0.15995 0.16026 Eigenvalues --- 0.16050 0.16268 0.18265 0.19732 0.21576 Eigenvalues --- 0.22561 0.22918 0.29660 0.35940 0.36477 Eigenvalues --- 0.37190 0.37223 0.37230 0.37241 0.37242 Eigenvalues --- 0.37288 0.37297 0.37464 0.37812 0.42767 Eigenvalues --- 0.53823 0.54250 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-2.87238554D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35348 -0.31833 -0.03515 Iteration 1 RMS(Cart)= 0.01301646 RMS(Int)= 0.00007975 Iteration 2 RMS(Cart)= 0.00011473 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03099 -0.00007 -0.00001 -0.00022 -0.00023 2.03076 R2 2.02817 0.00008 0.00001 0.00024 0.00025 2.02842 R3 2.48730 -0.00003 -0.00001 -0.00006 -0.00007 2.48722 R4 2.03534 -0.00009 -0.00009 -0.00018 -0.00028 2.03506 R5 2.84979 0.00049 0.00001 0.00086 0.00087 2.85066 R6 2.05298 0.00012 0.00016 0.00047 0.00063 2.05361 R7 2.04795 -0.00008 0.00009 -0.00015 -0.00006 2.04789 R8 2.93533 -0.00016 -0.00132 -0.00080 -0.00212 2.93321 R9 2.04777 -0.00006 0.00002 -0.00011 -0.00008 2.04769 R10 2.05387 -0.00002 0.00019 -0.00001 0.00018 2.05405 R11 2.85098 0.00008 0.00046 0.00041 0.00087 2.85185 R12 2.03558 -0.00010 0.00005 -0.00029 -0.00025 2.03534 R13 2.48702 0.00007 -0.00010 0.00009 -0.00001 2.48702 R14 2.03069 0.00000 -0.00004 0.00001 -0.00003 2.03066 R15 2.02838 0.00001 0.00003 0.00002 0.00005 2.02843 A1 2.03078 -0.00006 -0.00006 -0.00040 -0.00046 2.03032 A2 2.12574 -0.00001 0.00026 -0.00013 0.00014 2.12588 A3 2.12665 0.00008 -0.00020 0.00053 0.00033 2.12698 A4 2.08793 0.00016 0.00027 0.00096 0.00123 2.08916 A5 2.17619 0.00000 -0.00015 0.00017 0.00002 2.17621 A6 2.01878 -0.00015 -0.00009 -0.00109 -0.00118 2.01760 A7 1.91555 -0.00003 0.00026 -0.00036 -0.00010 1.91545 A8 1.92630 -0.00003 0.00059 -0.00059 0.00000 1.92630 A9 1.94154 0.00003 0.00032 0.00020 0.00052 1.94206 A10 1.87945 0.00002 -0.00076 0.00035 -0.00042 1.87903 A11 1.89834 -0.00002 -0.00010 -0.00005 -0.00015 1.89819 A12 1.90137 0.00003 -0.00036 0.00046 0.00010 1.90147 A13 1.90061 0.00004 -0.00085 0.00062 -0.00022 1.90039 A14 1.89935 -0.00012 0.00026 -0.00078 -0.00052 1.89882 A15 1.94404 0.00007 -0.00013 0.00101 0.00088 1.94492 A16 1.87904 0.00003 -0.00033 -0.00004 -0.00037 1.87866 A17 1.92611 -0.00007 0.00060 -0.00074 -0.00014 1.92597 A18 1.91332 0.00005 0.00043 -0.00009 0.00033 1.91365 A19 2.01652 -0.00001 0.00003 -0.00008 -0.00006 2.01647 A20 2.17760 0.00001 0.00038 0.00005 0.00042 2.17802 A21 2.08897 0.00000 -0.00034 -0.00005 -0.00041 2.08856 A22 2.12593 0.00000 0.00008 0.00007 0.00015 2.12608 A23 2.12684 0.00002 -0.00007 0.00005 -0.00003 2.12681 A24 2.03041 -0.00001 0.00000 -0.00012 -0.00012 2.03029 D1 3.14061 -0.00001 -0.00034 -0.00014 -0.00048 3.14013 D2 -0.02793 0.00005 0.00070 0.00192 0.00262 -0.02531 D3 0.00355 -0.00002 -0.00055 -0.00078 -0.00133 0.00222 D4 3.11820 0.00003 0.00049 0.00127 0.00176 3.11996 D5 2.26506 -0.00022 -0.00665 -0.01291 -0.01956 2.24550 D6 0.19632 -0.00020 -0.00623 -0.01276 -0.01899 0.17733 D7 -1.91641 -0.00024 -0.00639 -0.01308 -0.01947 -1.93588 D8 -0.90252 -0.00016 -0.00564 -0.01090 -0.01654 -0.91906 D9 -2.97126 -0.00014 -0.00522 -0.01075 -0.01597 -2.98723 D10 1.19920 -0.00018 -0.00538 -0.01107 -0.01646 1.18274 D11 1.07824 -0.00002 0.00200 -0.00157 0.00043 1.07868 D12 -0.96547 -0.00001 0.00272 -0.00142 0.00130 -0.96417 D13 -3.07679 -0.00003 0.00210 -0.00142 0.00067 -3.07611 D14 -3.09310 -0.00005 0.00246 -0.00192 0.00054 -3.09255 D15 1.14637 -0.00004 0.00318 -0.00177 0.00141 1.14778 D16 -0.96494 -0.00006 0.00256 -0.00177 0.00078 -0.96416 D17 -1.04903 -0.00002 0.00129 -0.00127 0.00002 -1.04901 D18 -3.09275 -0.00001 0.00201 -0.00113 0.00088 -3.09186 D19 1.07912 -0.00004 0.00139 -0.00113 0.00026 1.07938 D20 1.11002 -0.00005 -0.01056 -0.00673 -0.01728 1.09273 D21 -2.01656 0.00001 -0.01402 -0.00044 -0.01446 -2.03102 D22 -3.05985 0.00000 -0.01130 -0.00577 -0.01707 -3.07692 D23 0.09676 0.00006 -0.01477 0.00052 -0.01425 0.08251 D24 -0.99311 0.00002 -0.01109 -0.00633 -0.01742 -1.01052 D25 2.16351 0.00008 -0.01455 -0.00004 -0.01459 2.14892 D26 -0.01549 -0.00005 0.00339 -0.00401 -0.00062 -0.01611 D27 3.12831 -0.00002 0.00216 -0.00259 -0.00042 3.12788 D28 -3.14148 0.00001 -0.00021 0.00252 0.00231 -3.13918 D29 0.00231 0.00004 -0.00144 0.00394 0.00250 0.00482 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.038993 0.001800 NO RMS Displacement 0.013024 0.001200 NO Predicted change in Energy=-1.061961D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.259279 0.875424 -1.458893 2 1 0 -4.760564 1.611506 -0.857458 3 1 0 -3.768637 1.236603 -2.342632 4 6 0 -4.251247 -0.399345 -1.131427 5 1 0 -3.739232 -1.108419 -1.759749 6 6 0 -4.895613 -0.971755 0.106606 7 1 0 -5.539224 -1.803949 -0.165759 8 1 0 -5.512464 -0.223878 0.590937 9 6 0 -3.828673 -1.475236 1.115288 10 1 0 -3.216879 -0.636728 1.426383 11 1 0 -3.179871 -2.187651 0.612301 12 6 0 -4.469155 -2.130924 2.314179 13 1 0 -5.048009 -3.014991 2.105854 14 6 0 -4.379038 -1.687587 3.550050 15 1 0 -3.812875 -0.808146 3.796554 16 1 0 -4.865011 -2.185507 4.367417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074629 0.000000 3 H 1.073394 1.824888 0.000000 4 C 1.316181 2.092364 2.091950 0.000000 5 H 2.072824 3.042243 2.416557 1.076910 0.000000 6 C 2.503554 2.760598 3.485067 1.508505 2.199813 7 H 3.238749 3.570728 4.137477 2.136426 2.502906 8 H 2.642109 2.455980 3.712111 2.141961 3.074490 9 C 3.512468 3.779964 4.394871 2.526626 2.899723 10 H 3.420236 3.557169 4.244912 2.769234 3.262940 11 H 3.851933 4.369482 4.561117 2.717806 2.665378 12 C 4.828897 4.914264 5.789374 3.862390 4.263237 13 H 5.335246 5.501666 6.285052 4.237502 4.504531 14 C 5.627866 5.518670 6.606602 4.857173 5.379475 15 H 5.536551 5.330353 6.470901 4.964301 5.564898 16 H 6.609243 6.459685 7.611677 5.814152 6.322156 6 7 8 9 10 6 C 0.000000 7 H 1.086722 0.000000 8 H 1.083699 1.752122 0.000000 9 C 1.552190 2.162202 2.162404 0.000000 10 H 2.161527 3.048049 2.477524 1.083589 0.000000 11 H 2.162845 2.513792 3.049237 1.086957 1.751987 12 C 2.529608 2.720671 2.773965 1.509133 2.142195 13 H 2.862696 2.620714 3.209518 2.199738 3.077475 14 C 3.554796 3.894459 3.490480 2.505207 2.639106 15 H 3.849000 4.435293 3.675044 2.763050 2.449960 16 H 4.430422 4.598894 4.304530 3.486376 3.710085 11 12 13 14 15 11 H 0.000000 12 C 2.135851 0.000000 13 H 2.530837 1.077054 0.000000 14 C 3.212232 1.316073 2.072493 0.000000 15 H 3.527491 2.092339 3.042070 1.074579 0.000000 16 H 4.115896 2.091762 2.415822 1.073397 1.824828 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.803159 -0.630522 -0.013108 2 1 0 -2.590790 -1.516328 -0.583262 3 1 0 -3.763293 -0.591004 0.465177 4 6 0 -1.934804 0.353247 0.089312 5 1 0 -2.183555 1.226360 0.668563 6 6 0 -0.560473 0.353471 -0.532623 7 1 0 -0.415530 1.267312 -1.102580 8 1 0 -0.455801 -0.480638 -1.216514 9 6 0 0.547661 0.259488 0.550197 10 1 0 0.434966 -0.674931 1.087158 11 1 0 0.409746 1.067977 1.263499 12 6 0 1.924679 0.351081 -0.060471 13 1 0 2.149033 1.276878 -0.563075 14 6 0 2.824637 -0.608735 -0.030864 15 1 0 2.636646 -1.546671 0.458684 16 1 0 3.787339 -0.497141 -0.492311 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3463869 1.4277231 1.3810580 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 213.3835757765 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= 9.24D-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\Antistructure1C2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000611 -0.000251 0.000044 Ang= 0.08 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=4722433. 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) = -231.692563199 A.U. after 10 cycles NFock= 10 Conv=0.18D-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 -0.000160361 -0.000091083 -0.000145013 2 1 0.000011905 -0.000003543 0.000021610 3 1 -0.000030822 0.000003033 -0.000004883 4 6 0.000044439 0.000199904 -0.000160080 5 1 0.000226138 0.000014990 0.000136291 6 6 -0.000465057 -0.000126044 0.000253965 7 1 -0.000030043 0.000132428 -0.000180212 8 1 0.000097732 0.000048273 -0.000011114 9 6 0.000234079 -0.000133913 0.000125966 10 1 0.000102896 -0.000108437 0.000101663 11 1 -0.000125044 -0.000084651 0.000029957 12 6 -0.000041127 0.000146324 -0.000156028 13 1 0.000133950 -0.000087215 -0.000036896 14 6 -0.000028408 0.000102957 0.000028122 15 1 0.000024453 -0.000014031 0.000001566 16 1 0.000005269 0.000001008 -0.000004917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465057 RMS 0.000127974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326228 RMS 0.000085921 Search for a local minimum. Step number 15 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 11 12 13 14 15 DE= -1.54D-05 DEPred=-1.06D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 5.90D-02 DXNew= 5.0454D+00 1.7705D-01 Trust test= 1.45D+00 RLast= 5.90D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00206 0.00275 0.00790 0.01606 0.02672 Eigenvalues --- 0.02701 0.02728 0.02797 0.03477 0.04263 Eigenvalues --- 0.04726 0.05446 0.07194 0.10029 0.11985 Eigenvalues --- 0.12807 0.13703 0.15942 0.15992 0.16003 Eigenvalues --- 0.16057 0.16350 0.18257 0.19974 0.21537 Eigenvalues --- 0.22695 0.22915 0.29849 0.36206 0.37026 Eigenvalues --- 0.37177 0.37230 0.37239 0.37242 0.37254 Eigenvalues --- 0.37289 0.37298 0.37500 0.41654 0.43429 Eigenvalues --- 0.53832 0.54272 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-2.52928356D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60755 -0.37430 -0.22231 -0.01094 Iteration 1 RMS(Cart)= 0.01613474 RMS(Int)= 0.00012162 Iteration 2 RMS(Cart)= 0.00018862 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03076 0.00000 -0.00015 -0.00002 -0.00017 2.03058 R2 2.02842 -0.00001 0.00017 0.00002 0.00018 2.02860 R3 2.48722 -0.00006 -0.00006 -0.00014 -0.00020 2.48702 R4 2.03506 0.00002 -0.00024 0.00001 -0.00022 2.03484 R5 2.85066 0.00021 0.00054 0.00055 0.00109 2.85175 R6 2.05361 -0.00004 0.00050 -0.00003 0.00047 2.05407 R7 2.04789 -0.00003 0.00002 -0.00007 -0.00005 2.04784 R8 2.93321 0.00033 -0.00220 -0.00016 -0.00236 2.93086 R9 2.04769 0.00000 -0.00004 0.00003 -0.00001 2.04768 R10 2.05405 -0.00003 0.00023 -0.00001 0.00021 2.05427 R11 2.85185 -0.00024 0.00082 -0.00017 0.00065 2.85250 R12 2.03534 0.00001 -0.00013 -0.00005 -0.00018 2.03516 R13 2.48702 0.00005 -0.00006 0.00006 -0.00001 2.48701 R14 2.03066 0.00000 -0.00004 0.00002 -0.00002 2.03064 R15 2.02843 -0.00001 0.00005 -0.00001 0.00004 2.02846 A1 2.03032 0.00000 -0.00033 -0.00014 -0.00047 2.02985 A2 2.12588 -0.00002 0.00024 -0.00005 0.00019 2.12607 A3 2.12698 0.00002 0.00009 0.00020 0.00029 2.12726 A4 2.08916 0.00000 0.00098 0.00031 0.00128 2.09044 A5 2.17621 0.00003 -0.00009 0.00002 -0.00007 2.17614 A6 2.01760 -0.00004 -0.00084 -0.00030 -0.00114 2.01646 A7 1.91545 -0.00009 0.00012 -0.00103 -0.00091 1.91454 A8 1.92630 -0.00007 0.00044 -0.00086 -0.00042 1.92588 A9 1.94206 0.00001 0.00044 0.00004 0.00048 1.94254 A10 1.87903 0.00002 -0.00070 0.00066 -0.00004 1.87899 A11 1.89819 0.00005 -0.00018 0.00059 0.00041 1.89860 A12 1.90147 0.00008 -0.00017 0.00065 0.00048 1.90195 A13 1.90039 0.00014 -0.00072 0.00097 0.00025 1.90064 A14 1.89882 0.00001 -0.00018 -0.00007 -0.00025 1.89857 A15 1.94492 -0.00004 0.00039 0.00002 0.00041 1.94533 A16 1.87866 0.00000 -0.00040 0.00008 -0.00033 1.87833 A17 1.92597 -0.00009 0.00033 -0.00067 -0.00034 1.92563 A18 1.91365 -0.00001 0.00056 -0.00031 0.00025 1.91390 A19 2.01647 -0.00002 0.00000 0.00007 0.00006 2.01652 A20 2.17802 -0.00007 0.00048 -0.00027 0.00020 2.17822 A21 2.08856 0.00009 -0.00046 0.00029 -0.00018 2.08838 A22 2.12608 0.00000 0.00014 0.00004 0.00017 2.12625 A23 2.12681 0.00000 -0.00005 0.00000 -0.00005 2.12676 A24 2.03029 0.00000 -0.00007 -0.00004 -0.00012 2.03017 D1 3.14013 0.00001 -0.00053 0.00061 0.00008 3.14020 D2 -0.02531 0.00002 0.00203 0.00218 0.00421 -0.02110 D3 0.00222 0.00002 -0.00122 0.00045 -0.00077 0.00145 D4 3.11996 0.00003 0.00134 0.00202 0.00336 3.12333 D5 2.24550 -0.00018 -0.01623 -0.01477 -0.03100 2.21450 D6 0.17733 -0.00011 -0.01571 -0.01442 -0.03013 0.14720 D7 -1.93588 -0.00017 -0.01609 -0.01469 -0.03078 -1.96666 D8 -0.91906 -0.00018 -0.01374 -0.01325 -0.02699 -0.94606 D9 -2.98723 -0.00010 -0.01322 -0.01290 -0.02613 -3.01336 D10 1.18274 -0.00017 -0.01360 -0.01318 -0.02678 1.15597 D11 1.07868 0.00002 0.00232 -0.00220 0.00013 1.07880 D12 -0.96417 -0.00006 0.00331 -0.00279 0.00052 -0.96365 D13 -3.07611 -0.00002 0.00250 -0.00237 0.00013 -3.07599 D14 -3.09255 -0.00005 0.00263 -0.00307 -0.00043 -3.09299 D15 1.14778 -0.00013 0.00362 -0.00366 -0.00004 1.14774 D16 -0.96416 -0.00010 0.00281 -0.00325 -0.00043 -0.96459 D17 -1.04901 0.00005 0.00160 -0.00159 0.00001 -1.04900 D18 -3.09186 -0.00004 0.00259 -0.00219 0.00041 -3.09146 D19 1.07938 0.00000 0.00178 -0.00177 0.00001 1.07940 D20 1.09273 0.00004 -0.01644 0.00908 -0.00737 1.08537 D21 -2.03102 0.00000 -0.01679 0.00385 -0.01295 -2.04396 D22 -3.07692 0.00012 -0.01687 0.00986 -0.00701 -3.08394 D23 0.08251 0.00008 -0.01723 0.00463 -0.01259 0.06992 D24 -1.01052 0.00006 -0.01683 0.00935 -0.00747 -1.01799 D25 2.14892 0.00002 -0.01718 0.00413 -0.01305 2.13586 D26 -0.01611 0.00000 0.00191 0.00263 0.00454 -0.01157 D27 3.12788 0.00002 0.00093 0.00311 0.00403 3.13191 D28 -3.13918 -0.00004 0.00154 -0.00280 -0.00125 -3.14043 D29 0.00482 -0.00002 0.00055 -0.00232 -0.00177 0.00305 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.053987 0.001800 NO RMS Displacement 0.016148 0.001200 NO Predicted change in Energy=-1.318048D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.268789 0.875159 -1.471061 2 1 0 -4.788722 1.609293 -0.883399 3 1 0 -3.775956 1.234964 -2.354259 4 6 0 -4.240834 -0.395122 -1.128049 5 1 0 -3.710663 -1.103227 -1.742041 6 6 0 -4.890942 -0.965135 0.108791 7 1 0 -5.539281 -1.792988 -0.166559 8 1 0 -5.504364 -0.213927 0.592259 9 6 0 -3.830134 -1.476043 1.118288 10 1 0 -3.213619 -0.641913 1.431798 11 1 0 -3.184579 -2.191658 0.615419 12 6 0 -4.476804 -2.129365 2.315583 13 1 0 -5.066412 -3.005497 2.104408 14 6 0 -4.374860 -1.696057 3.554087 15 1 0 -3.796893 -0.825317 3.804012 16 1 0 -4.862919 -2.193751 4.370374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074537 0.000000 3 H 1.073491 1.824623 0.000000 4 C 1.316074 2.092298 2.092100 0.000000 5 H 2.073390 3.042572 2.417894 1.076792 0.000000 6 C 2.503934 2.760900 3.485720 1.509082 2.199479 7 H 3.230307 3.557065 4.130840 2.136459 2.510330 8 H 2.640084 2.452313 3.710613 2.142149 3.075252 9 C 3.524953 3.800649 4.405800 2.526478 2.886996 10 H 3.441145 3.592912 4.262994 2.769276 3.245476 11 H 3.864489 4.389414 4.572795 2.717149 2.649352 12 C 4.838296 4.930349 5.798044 3.862885 4.254908 13 H 5.336635 5.504579 6.287010 4.236085 4.500206 14 C 5.645752 5.548685 6.622546 4.861357 5.370435 15 H 5.562437 5.374279 6.493805 4.970652 5.553681 16 H 6.625222 6.486199 7.626156 5.818480 6.314947 6 7 8 9 10 6 C 0.000000 7 H 1.086969 0.000000 8 H 1.083671 1.752272 0.000000 9 C 1.550943 2.161589 2.161640 0.000000 10 H 2.160609 3.047691 2.476996 1.083583 0.000000 11 H 2.161644 2.512976 3.048501 1.087070 1.751863 12 C 2.529204 2.720852 2.773919 1.509479 2.142248 13 H 2.859433 2.617455 3.204881 2.200011 3.077625 14 C 3.559586 3.899804 3.499273 2.505644 2.638904 15 H 3.856314 4.442718 3.688443 2.763633 2.449745 16 H 4.435242 4.604546 4.313387 3.486806 3.709936 11 12 13 14 15 11 H 0.000000 12 C 2.136418 0.000000 13 H 2.533914 1.076959 0.000000 14 C 3.209074 1.316070 2.072305 0.000000 15 H 3.522633 2.092425 3.041960 1.074569 0.000000 16 H 4.112969 2.091745 2.415564 1.073417 1.824771 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.814140 -0.622160 -0.014400 2 1 0 -2.613742 -1.504377 -0.594197 3 1 0 -3.772868 -0.576547 0.466372 4 6 0 -1.933652 0.349624 0.097085 5 1 0 -2.169482 1.219911 0.685697 6 6 0 -0.561780 0.341727 -0.531592 7 1 0 -0.421215 1.247661 -1.115566 8 1 0 -0.460387 -0.501933 -1.204123 9 6 0 0.551204 0.264387 0.545770 10 1 0 0.442363 -0.662178 1.096937 11 1 0 0.415847 1.082944 1.248169 12 6 0 1.925488 0.348204 -0.072975 13 1 0 2.144111 1.263876 -0.596035 14 6 0 2.831581 -0.604919 -0.022068 15 1 0 2.650144 -1.532530 0.489123 16 1 0 3.793017 -0.498007 -0.487294 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4740796 1.4215056 1.3771336 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 213.3164629946 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= 9.21D-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\Antistructure1C2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004752 -0.000331 0.000220 Ang= 0.55 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=4722433. 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) = -231.692578314 A.U. after 10 cycles NFock= 10 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 0.000095300 0.000041098 -0.000248723 2 1 -0.000036236 -0.000001016 0.000064560 3 1 -0.000038951 -0.000062793 0.000036134 4 6 -0.000439565 0.000024960 0.000179515 5 1 0.000276223 0.000041311 -0.000009008 6 6 -0.000579286 0.000075683 -0.000273889 7 1 0.000062097 0.000170447 -0.000151089 8 1 0.000015386 0.000054696 -0.000056372 9 6 0.000287728 -0.000162905 0.000451832 10 1 0.000146737 -0.000107960 0.000154769 11 1 -0.000175982 -0.000152683 0.000157098 12 6 0.000504044 -0.000048314 -0.000178705 13 1 0.000010317 -0.000080740 -0.000103371 14 6 -0.000150412 0.000208108 0.000011791 15 1 0.000054337 -0.000028836 -0.000006751 16 1 -0.000031737 0.000028945 -0.000027793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579286 RMS 0.000187929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000853309 RMS 0.000142862 Search for a local minimum. Step number 16 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 11 12 13 14 15 16 DE= -1.51D-05 DEPred=-1.32D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 7.54D-02 DXNew= 5.0454D+00 2.2621D-01 Trust test= 1.15D+00 RLast= 7.54D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00193 0.00274 0.00489 0.01831 0.02684 Eigenvalues --- 0.02718 0.02740 0.02823 0.03485 0.04278 Eigenvalues --- 0.04720 0.05424 0.07127 0.10077 0.12243 Eigenvalues --- 0.12839 0.13573 0.15957 0.15982 0.15997 Eigenvalues --- 0.16065 0.16344 0.18569 0.19696 0.21581 Eigenvalues --- 0.22694 0.22953 0.29700 0.36183 0.37018 Eigenvalues --- 0.37187 0.37230 0.37240 0.37244 0.37268 Eigenvalues --- 0.37289 0.37302 0.37523 0.41975 0.50351 Eigenvalues --- 0.53950 0.54188 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.94346023D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.06090 -0.79037 -1.03243 0.68150 0.08041 Iteration 1 RMS(Cart)= 0.01487584 RMS(Int)= 0.00008586 Iteration 2 RMS(Cart)= 0.00013379 RMS(Int)= 0.00000335 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03058 0.00005 -0.00023 0.00028 0.00004 2.03062 R2 2.02860 -0.00007 0.00024 -0.00032 -0.00008 2.02852 R3 2.48702 0.00002 -0.00021 0.00010 -0.00011 2.48691 R4 2.03484 0.00011 -0.00011 0.00025 0.00014 2.03498 R5 2.85175 -0.00006 0.00138 -0.00061 0.00077 2.85252 R6 2.05407 -0.00013 0.00032 -0.00029 0.00004 2.05411 R7 2.04784 0.00000 -0.00028 0.00013 -0.00014 2.04770 R8 2.93086 0.00085 -0.00024 0.00078 0.00054 2.93139 R9 2.04768 0.00005 -0.00009 0.00011 0.00002 2.04769 R10 2.05427 -0.00008 -0.00013 -0.00003 -0.00016 2.05410 R11 2.85250 -0.00044 -0.00008 -0.00013 -0.00020 2.85230 R12 2.03516 0.00008 -0.00037 0.00035 -0.00002 2.03514 R13 2.48701 0.00004 0.00020 -0.00016 0.00004 2.48706 R14 2.03064 0.00000 0.00006 -0.00005 0.00001 2.03065 R15 2.02846 -0.00002 -0.00001 0.00000 -0.00001 2.02845 A1 2.02985 0.00006 -0.00051 0.00052 0.00001 2.02986 A2 2.12607 -0.00004 -0.00033 0.00027 -0.00006 2.12601 A3 2.12726 -0.00002 0.00084 -0.00079 0.00005 2.12731 A4 2.09044 -0.00017 0.00113 -0.00100 0.00014 2.09058 A5 2.17614 0.00014 0.00026 0.00032 0.00059 2.17673 A6 2.01646 0.00004 -0.00136 0.00065 -0.00070 2.01575 A7 1.91454 -0.00011 -0.00156 -0.00052 -0.00207 1.91247 A8 1.92588 -0.00011 -0.00170 0.00132 -0.00038 1.92550 A9 1.94254 0.00009 -0.00008 0.00067 0.00059 1.94313 A10 1.87899 0.00002 0.00151 -0.00101 0.00050 1.87949 A11 1.89860 0.00003 0.00061 -0.00028 0.00033 1.89893 A12 1.90195 0.00008 0.00132 -0.00027 0.00105 1.90300 A13 1.90064 0.00014 0.00202 -0.00104 0.00099 1.90162 A14 1.89857 0.00008 -0.00099 0.00054 -0.00045 1.89812 A15 1.94533 0.00003 0.00092 -0.00110 -0.00018 1.94514 A16 1.87833 0.00002 0.00028 0.00029 0.00057 1.87890 A17 1.92563 -0.00012 -0.00169 0.00142 -0.00027 1.92536 A18 1.91390 -0.00014 -0.00054 -0.00008 -0.00062 1.91328 A19 2.01652 -0.00005 -0.00001 0.00029 0.00030 2.01682 A20 2.17822 -0.00009 -0.00051 -0.00015 -0.00064 2.17757 A21 2.08838 0.00014 0.00045 -0.00017 0.00029 2.08867 A22 2.12625 -0.00002 0.00004 -0.00020 -0.00016 2.12609 A23 2.12676 0.00000 0.00010 0.00002 0.00012 2.12688 A24 2.03017 0.00002 -0.00016 0.00019 0.00003 2.03021 D1 3.14020 0.00003 0.00067 0.00021 0.00088 3.14108 D2 -0.02110 -0.00002 0.00365 -0.00114 0.00251 -0.01860 D3 0.00145 0.00005 -0.00001 0.00081 0.00080 0.00226 D4 3.12333 0.00000 0.00297 -0.00054 0.00243 3.12576 D5 2.21450 -0.00011 -0.02384 -0.00597 -0.02981 2.18469 D6 0.14720 0.00000 -0.02370 -0.00522 -0.02892 0.11828 D7 -1.96666 -0.00009 -0.02416 -0.00622 -0.03038 -1.99704 D8 -0.94606 -0.00016 -0.02095 -0.00728 -0.02823 -0.97429 D9 -3.01336 -0.00005 -0.02081 -0.00653 -0.02734 -3.04070 D10 1.15597 -0.00014 -0.02127 -0.00754 -0.02881 1.12716 D11 1.07880 0.00003 -0.00378 -0.00337 -0.00714 1.07166 D12 -0.96365 -0.00011 -0.00468 -0.00343 -0.00811 -0.97177 D13 -3.07599 -0.00001 -0.00394 -0.00299 -0.00693 -3.08292 D14 -3.09299 -0.00003 -0.00536 -0.00377 -0.00913 -3.10212 D15 1.14774 -0.00017 -0.00626 -0.00384 -0.01010 1.13764 D16 -0.96459 -0.00007 -0.00552 -0.00340 -0.00892 -0.97351 D17 -1.04900 0.00006 -0.00248 -0.00528 -0.00776 -1.05676 D18 -3.09146 -0.00008 -0.00338 -0.00534 -0.00873 -3.10018 D19 1.07940 0.00002 -0.00264 -0.00490 -0.00754 1.07185 D20 1.08537 0.00000 0.01065 0.00237 0.01302 1.09838 D21 -2.04396 0.00008 0.01304 0.00419 0.01723 -2.02673 D22 -3.08394 0.00011 0.01267 0.00129 0.01396 -3.06998 D23 0.06992 0.00020 0.01506 0.00312 0.01818 0.08810 D24 -1.01799 -0.00003 0.01166 0.00246 0.01411 -1.00388 D25 2.13586 0.00006 0.01405 0.00428 0.01833 2.15419 D26 -0.01157 -0.00010 -0.00263 -0.00047 -0.00310 -0.01467 D27 3.13191 -0.00009 -0.00060 -0.00394 -0.00453 3.12738 D28 -3.14043 0.00000 -0.00014 0.00142 0.00128 -3.13915 D29 0.00305 0.00001 0.00190 -0.00205 -0.00015 0.00290 Item Value Threshold Converged? Maximum Force 0.000853 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.047754 0.001800 NO RMS Displacement 0.014851 0.001200 NO Predicted change in Energy=-2.859685D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.278868 0.878271 -1.475072 2 1 0 -4.813993 1.608493 -0.896198 3 1 0 -3.785933 1.239237 -2.357688 4 6 0 -4.233404 -0.388798 -1.122410 5 1 0 -3.687628 -1.093075 -1.727193 6 6 0 -4.885077 -0.961241 0.112980 7 1 0 -5.540067 -1.782018 -0.167836 8 1 0 -5.491922 -0.208179 0.601665 9 6 0 -3.826321 -1.487619 1.117104 10 1 0 -3.196825 -0.662804 1.429496 11 1 0 -3.193535 -2.211636 0.610236 12 6 0 -4.476295 -2.134130 2.316173 13 1 0 -5.068200 -3.009459 2.108166 14 6 0 -4.377874 -1.692809 3.552154 15 1 0 -3.798612 -0.821835 3.798269 16 1 0 -4.871218 -2.182982 4.369805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074560 0.000000 3 H 1.073449 1.824613 0.000000 4 C 1.316017 2.092230 2.092042 0.000000 5 H 2.073483 3.042650 2.418029 1.076865 0.000000 6 C 2.504637 2.761707 3.486319 1.509489 2.199432 7 H 3.221278 3.543058 4.123157 2.135332 2.517493 8 H 2.639074 2.450199 3.709876 2.142177 3.076052 9 C 3.538589 3.822930 4.417189 2.527558 2.874879 10 H 3.461538 3.630823 4.278735 2.767995 3.223462 11 H 3.882523 4.414591 4.589993 2.721420 2.637970 12 C 4.846347 4.943743 5.805272 3.863810 4.249070 13 H 5.345754 5.515097 6.295989 4.242802 4.504274 14 C 5.647412 5.556674 6.623710 4.855190 5.357950 15 H 5.561396 5.382890 6.491840 4.958794 5.533228 16 H 6.624556 6.489172 7.625523 5.812945 6.305725 6 7 8 9 10 6 C 0.000000 7 H 1.086988 0.000000 8 H 1.083594 1.752546 0.000000 9 C 1.551227 2.162098 2.162607 0.000000 10 H 2.161591 3.048753 2.481826 1.083593 0.000000 11 H 2.161496 2.509219 3.049015 1.086984 1.752164 12 C 2.529196 2.725049 2.771340 1.509373 2.141971 13 H 2.865222 2.628584 3.208778 2.200105 3.077243 14 C 3.552516 3.898330 3.485774 2.505151 2.638459 15 H 3.844632 4.436733 3.669080 2.762730 2.449188 16 H 4.428703 4.604163 4.299303 3.486460 3.709441 11 12 13 14 15 11 H 0.000000 12 C 2.135813 0.000000 13 H 2.528770 1.076949 0.000000 14 C 3.213521 1.316093 2.072491 0.000000 15 H 3.530045 2.092363 3.042039 1.074576 0.000000 16 H 4.117013 2.091831 2.415963 1.073411 1.824791 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820235 -0.618188 -0.005396 2 1 0 -2.627292 -1.509466 -0.573794 3 1 0 -3.778674 -0.558098 0.474266 4 6 0 -1.931327 0.347131 0.094119 5 1 0 -2.159313 1.226669 0.672111 6 6 0 -0.559929 0.321275 -0.536083 7 1 0 -0.426187 1.205696 -1.153705 8 1 0 -0.456485 -0.546436 -1.176826 9 6 0 0.555718 0.290498 0.541271 10 1 0 0.448698 -0.610839 1.133142 11 1 0 0.422448 1.139582 1.206724 12 6 0 1.928380 0.346989 -0.083880 13 1 0 2.150690 1.244309 -0.636341 14 6 0 2.827172 -0.611477 -0.008929 15 1 0 2.640997 -1.521734 0.530964 16 1 0 3.786443 -0.527052 -0.483147 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4619156 1.4205203 1.3765119 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 213.2862080964 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= 9.22D-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\Antistructure1C2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 0.014320 -0.000155 0.000547 Ang= 1.64 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=4722433. 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) = -231.692597378 A.U. after 10 cycles NFock= 10 Conv=0.51D-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 0.000095302 0.000112112 -0.000161085 2 1 -0.000012827 -0.000009573 0.000045694 3 1 -0.000019436 -0.000060702 0.000010424 4 6 -0.000384664 -0.000118810 0.000399546 5 1 0.000169560 0.000058757 -0.000074169 6 6 -0.000305579 0.000109182 -0.000575084 7 1 0.000015014 0.000073349 0.000045963 8 1 -0.000000760 0.000033941 -0.000000324 9 6 0.000252678 -0.000241629 0.000373414 10 1 0.000078334 -0.000054881 0.000101205 11 1 -0.000052791 -0.000067674 0.000089005 12 6 0.000192934 0.000151802 -0.000158424 13 1 0.000037254 -0.000091392 -0.000086197 14 6 -0.000182402 0.000180472 -0.000001078 15 1 0.000070821 -0.000043674 0.000004005 16 1 0.000046563 -0.000031279 -0.000012896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575084 RMS 0.000166671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000569943 RMS 0.000102290 Search for a local minimum. Step number 17 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 11 12 13 14 15 16 17 DE= -1.91D-05 DEPred=-2.86D-06 R= 6.67D+00 TightC=F SS= 1.41D+00 RLast= 8.50D-02 DXNew= 5.0454D+00 2.5506D-01 Trust test= 6.67D+00 RLast= 8.50D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00213 0.00249 0.00321 0.01783 0.02680 Eigenvalues --- 0.02713 0.02728 0.02811 0.03589 0.04260 Eigenvalues --- 0.04726 0.05404 0.07144 0.10040 0.11951 Eigenvalues --- 0.12820 0.13642 0.15963 0.15996 0.16002 Eigenvalues --- 0.16068 0.16304 0.18826 0.19805 0.21568 Eigenvalues --- 0.22979 0.23083 0.29802 0.36024 0.36911 Eigenvalues --- 0.37186 0.37230 0.37241 0.37244 0.37270 Eigenvalues --- 0.37288 0.37301 0.37551 0.40464 0.45840 Eigenvalues --- 0.53861 0.54265 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.45576846D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.39233 -0.08542 -0.65187 0.17348 0.17148 Iteration 1 RMS(Cart)= 0.00830615 RMS(Int)= 0.00002222 Iteration 2 RMS(Cart)= 0.00003610 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03062 0.00002 0.00006 -0.00001 0.00005 2.03067 R2 2.02852 -0.00004 -0.00008 -0.00002 -0.00010 2.02842 R3 2.48691 0.00007 -0.00007 0.00018 0.00012 2.48703 R4 2.03498 0.00009 0.00014 0.00007 0.00021 2.03519 R5 2.85252 -0.00025 0.00032 -0.00097 -0.00065 2.85187 R6 2.05411 -0.00008 -0.00015 -0.00005 -0.00020 2.05391 R7 2.04770 0.00002 -0.00008 0.00009 0.00001 2.04770 R8 2.93139 0.00057 0.00091 0.00042 0.00133 2.93273 R9 2.04769 0.00003 0.00003 0.00002 0.00005 2.04775 R10 2.05410 -0.00003 -0.00014 0.00001 -0.00014 2.05397 R11 2.85230 -0.00034 -0.00038 -0.00042 -0.00080 2.85150 R12 2.03514 0.00007 0.00002 0.00008 0.00009 2.03523 R13 2.48706 0.00002 0.00006 0.00003 0.00009 2.48714 R14 2.03065 0.00000 0.00003 -0.00001 0.00002 2.03067 R15 2.02845 -0.00002 -0.00003 -0.00001 -0.00004 2.02841 A1 2.02986 0.00006 0.00006 0.00025 0.00032 2.03018 A2 2.12601 -0.00002 -0.00012 0.00004 -0.00009 2.12592 A3 2.12731 -0.00004 0.00006 -0.00029 -0.00023 2.12708 A4 2.09058 -0.00019 -0.00018 -0.00072 -0.00089 2.08968 A5 2.17673 0.00011 0.00027 0.00035 0.00062 2.17735 A6 2.01575 0.00008 -0.00009 0.00036 0.00027 2.01602 A7 1.91247 0.00003 -0.00120 0.00102 -0.00018 1.91229 A8 1.92550 -0.00006 -0.00063 0.00012 -0.00051 1.92500 A9 1.94313 0.00006 0.00017 0.00018 0.00035 1.94348 A10 1.87949 0.00000 0.00062 -0.00030 0.00032 1.87981 A11 1.89893 -0.00004 0.00038 -0.00039 -0.00001 1.89892 A12 1.90300 0.00001 0.00069 -0.00066 0.00004 1.90304 A13 1.90162 0.00011 0.00099 -0.00015 0.00084 1.90247 A14 1.89812 0.00010 -0.00015 0.00026 0.00011 1.89823 A15 1.94514 -0.00011 -0.00010 -0.00077 -0.00087 1.94428 A16 1.87890 -0.00002 0.00035 0.00013 0.00048 1.87938 A17 1.92536 -0.00004 -0.00048 0.00018 -0.00030 1.92506 A18 1.91328 -0.00004 -0.00059 0.00038 -0.00021 1.91307 A19 2.01682 -0.00008 0.00012 -0.00034 -0.00022 2.01660 A20 2.17757 -0.00001 -0.00048 0.00021 -0.00027 2.17730 A21 2.08867 0.00009 0.00035 0.00012 0.00047 2.08914 A22 2.12609 0.00000 -0.00009 -0.00005 -0.00014 2.12596 A23 2.12688 -0.00001 0.00006 0.00000 0.00006 2.12694 A24 2.03021 0.00001 0.00002 0.00005 0.00007 2.03028 D1 3.14108 0.00003 0.00072 0.00058 0.00130 -3.14080 D2 -0.01860 -0.00001 0.00107 0.00006 0.00113 -0.01747 D3 0.00226 0.00004 0.00087 0.00033 0.00120 0.00346 D4 3.12576 0.00000 0.00122 -0.00019 0.00103 3.12679 D5 2.18469 -0.00002 -0.01129 -0.00272 -0.01401 2.17068 D6 0.11828 0.00000 -0.01093 -0.00305 -0.01398 0.10430 D7 -1.99704 -0.00001 -0.01149 -0.00242 -0.01392 -2.01096 D8 -0.97429 -0.00006 -0.01096 -0.00323 -0.01419 -0.98848 D9 -3.04070 -0.00004 -0.01060 -0.00356 -0.01416 -3.05486 D10 1.12716 -0.00005 -0.01117 -0.00293 -0.01409 1.11307 D11 1.07166 0.00001 -0.00491 0.00170 -0.00322 1.06844 D12 -0.97177 -0.00009 -0.00581 0.00148 -0.00432 -0.97609 D13 -3.08292 -0.00004 -0.00491 0.00132 -0.00359 -3.08650 D14 -3.10212 0.00005 -0.00604 0.00282 -0.00322 -3.10534 D15 1.13764 -0.00004 -0.00694 0.00261 -0.00433 1.13331 D16 -0.97351 0.00001 -0.00604 0.00245 -0.00359 -0.97710 D17 -1.05676 0.00004 -0.00470 0.00187 -0.00283 -1.05959 D18 -3.10018 -0.00006 -0.00560 0.00166 -0.00394 -3.10412 D19 1.07185 -0.00001 -0.00470 0.00150 -0.00320 1.06865 D20 1.09838 0.00003 0.01251 0.00106 0.01356 1.11194 D21 -2.02673 0.00003 0.01285 0.00207 0.01492 -2.01181 D22 -3.06998 0.00007 0.01336 0.00048 0.01384 -3.05614 D23 0.08810 0.00007 0.01371 0.00149 0.01520 0.10330 D24 -1.00388 0.00000 0.01314 0.00097 0.01412 -0.98976 D25 2.15419 0.00001 0.01349 0.00199 0.01548 2.16967 D26 -0.01467 -0.00007 -0.00133 -0.00208 -0.00340 -0.01807 D27 3.12738 0.00005 -0.00110 0.00163 0.00053 3.12791 D28 -3.13915 -0.00007 -0.00097 -0.00102 -0.00199 -3.14113 D29 0.00290 0.00005 -0.00074 0.00269 0.00195 0.00485 Item Value Threshold Converged? Maximum Force 0.000570 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.023638 0.001800 NO RMS Displacement 0.008303 0.001200 NO Predicted change in Energy=-3.955655D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.283552 0.879949 -1.475820 2 1 0 -4.824001 1.608701 -0.899999 3 1 0 -3.791151 1.240906 -2.358674 4 6 0 -4.231170 -0.385804 -1.119185 5 1 0 -3.678922 -1.087815 -1.720918 6 6 0 -4.882202 -0.959305 0.115634 7 1 0 -5.541852 -1.775749 -0.166484 8 1 0 -5.483917 -0.204660 0.608211 9 6 0 -3.823276 -1.494704 1.115894 10 1 0 -3.186414 -0.675313 1.427726 11 1 0 -3.198050 -2.223302 0.606370 12 6 0 -4.474689 -2.137279 2.315763 13 1 0 -5.063260 -3.015432 2.109953 14 6 0 -4.382327 -1.688632 3.549622 15 1 0 -3.804944 -0.815671 3.793144 16 1 0 -4.876046 -2.176475 4.368413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074585 0.000000 3 H 1.073396 1.824770 0.000000 4 C 1.316079 2.092257 2.091922 0.000000 5 H 2.073101 3.042419 2.417078 1.076977 0.000000 6 C 2.504789 2.762165 3.486190 1.509147 2.199391 7 H 3.217206 3.536645 4.119570 2.134824 2.521909 8 H 2.638265 2.449176 3.709114 2.141515 3.076169 9 C 3.545111 3.833587 4.422354 2.528164 2.869477 10 H 3.471762 3.649207 4.286540 2.768047 3.213515 11 H 3.891529 4.426862 4.598260 2.724202 2.633788 12 C 4.849361 4.949294 5.807730 3.863396 4.246106 13 H 5.351608 5.522650 6.301056 4.246722 4.506404 14 C 5.644682 5.555772 6.621151 4.849532 5.351108 15 H 5.555734 5.379744 6.486492 4.949488 5.522212 16 H 6.621770 6.487405 7.622938 5.808278 6.300654 6 7 8 9 10 6 C 0.000000 7 H 1.086881 0.000000 8 H 1.083597 1.752664 0.000000 9 C 1.551932 2.162633 2.163257 0.000000 10 H 2.162853 3.049681 2.484278 1.083621 0.000000 11 H 2.162146 2.508189 3.049607 1.086912 1.752436 12 C 2.528687 2.726003 2.769349 1.508949 2.141404 13 H 2.870148 2.635912 3.214439 2.199620 3.076384 14 C 3.545992 3.893781 3.473841 2.504631 2.638080 15 H 3.834735 4.429137 3.651860 2.762081 2.448977 16 H 4.423535 4.600997 4.289135 3.485974 3.708906 11 12 13 14 15 11 H 0.000000 12 C 2.135235 0.000000 13 H 2.523338 1.076998 0.000000 14 C 3.217315 1.316139 2.072851 0.000000 15 H 3.536280 2.092334 3.042275 1.074586 0.000000 16 H 4.119566 2.091888 2.416513 1.073391 1.824824 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822209 -0.616581 0.001358 2 1 0 -2.632057 -1.515609 -0.555710 3 1 0 -3.780770 -0.546607 0.479316 4 6 0 -1.929604 0.346484 0.089821 5 1 0 -2.155193 1.233253 0.657828 6 6 0 -0.558295 0.308890 -0.539165 7 1 0 -0.426837 1.178417 -1.177874 8 1 0 -0.453007 -0.573945 -1.158600 9 6 0 0.558034 0.306881 0.538935 10 1 0 0.452072 -0.578302 1.154936 11 1 0 0.425409 1.173736 1.181080 12 6 0 1.929664 0.346688 -0.088738 13 1 0 2.155943 1.234844 -0.654336 14 6 0 2.822471 -0.616457 -0.002311 15 1 0 2.632319 -1.516920 0.552436 16 1 0 3.781757 -0.544295 -0.478474 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4334433 1.4213610 1.3770938 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 213.2920995529 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= 9.21D-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\Antistructure1C2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.008915 -0.000026 0.000336 Ang= 1.02 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=4722433. 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) = -231.692601927 A.U. after 9 cycles NFock= 9 Conv=0.58D-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 0.000041569 0.000038342 -0.000021697 2 1 -0.000011251 -0.000005506 0.000003226 3 1 -0.000000482 -0.000022047 -0.000001165 4 6 -0.000107732 -0.000041037 0.000155251 5 1 0.000035942 0.000020040 -0.000058419 6 6 -0.000027974 0.000143747 -0.000354178 7 1 -0.000025783 -0.000018015 0.000086185 8 1 -0.000019156 -0.000031792 0.000043638 9 6 0.000080380 -0.000098476 0.000167870 10 1 0.000012331 -0.000000917 -0.000011324 11 1 -0.000000194 -0.000004817 0.000027041 12 6 -0.000000203 0.000087885 0.000003274 13 1 0.000005720 -0.000031625 -0.000010721 14 6 0.000087346 -0.000085470 -0.000003949 15 1 -0.000020110 0.000017266 -0.000007842 16 1 -0.000050402 0.000032422 -0.000017190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354178 RMS 0.000076276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202113 RMS 0.000037490 Search for a local minimum. Step number 18 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 11 12 13 14 15 16 17 18 DE= -4.55D-06 DEPred=-3.96D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.10D-02 DXNew= 5.0454D+00 1.5308D-01 Trust test= 1.15D+00 RLast= 5.10D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00205 0.00226 0.00301 0.01815 0.02690 Eigenvalues --- 0.02724 0.02755 0.02819 0.03768 0.04253 Eigenvalues --- 0.04731 0.05389 0.07207 0.09950 0.12071 Eigenvalues --- 0.12821 0.13758 0.15953 0.15997 0.16031 Eigenvalues --- 0.16071 0.16243 0.18391 0.20009 0.21595 Eigenvalues --- 0.22902 0.22973 0.29761 0.34680 0.36705 Eigenvalues --- 0.37185 0.37230 0.37237 0.37243 0.37272 Eigenvalues --- 0.37284 0.37289 0.37549 0.37970 0.42814 Eigenvalues --- 0.53870 0.54300 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.20608167D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87414 0.27044 -0.20176 -0.05881 0.11599 Iteration 1 RMS(Cart)= 0.00168014 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03067 0.00000 0.00004 -0.00003 0.00000 2.03068 R2 2.02842 -0.00001 -0.00004 0.00002 -0.00002 2.02841 R3 2.48703 0.00001 -0.00001 0.00004 0.00003 2.48706 R4 2.03519 0.00004 0.00004 0.00004 0.00008 2.03527 R5 2.85187 -0.00009 0.00003 -0.00038 -0.00035 2.85152 R6 2.05391 0.00001 -0.00007 0.00007 0.00000 2.05391 R7 2.04770 0.00001 -0.00001 0.00003 0.00002 2.04772 R8 2.93273 0.00020 0.00029 0.00041 0.00070 2.93342 R9 2.04775 0.00000 0.00001 -0.00001 -0.00001 2.04774 R10 2.05397 -0.00001 -0.00004 -0.00001 -0.00005 2.05391 R11 2.85150 -0.00005 -0.00007 -0.00008 -0.00014 2.85136 R12 2.03523 0.00002 0.00002 0.00001 0.00004 2.03527 R13 2.48714 -0.00004 0.00000 -0.00002 -0.00003 2.48712 R14 2.03067 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02841 A1 2.03018 0.00002 0.00004 0.00009 0.00013 2.03031 A2 2.12592 0.00000 -0.00002 0.00002 0.00000 2.12592 A3 2.12708 -0.00002 -0.00002 -0.00011 -0.00013 2.12696 A4 2.08968 -0.00007 -0.00008 -0.00030 -0.00038 2.08930 A5 2.17735 0.00002 0.00001 0.00011 0.00012 2.17747 A6 2.01602 0.00005 0.00007 0.00019 0.00026 2.01628 A7 1.91229 0.00005 -0.00021 0.00060 0.00038 1.91268 A8 1.92500 0.00001 0.00003 0.00015 0.00018 1.92518 A9 1.94348 0.00005 -0.00005 0.00025 0.00020 1.94368 A10 1.87981 -0.00001 0.00008 -0.00027 -0.00019 1.87962 A11 1.89892 -0.00006 0.00004 -0.00031 -0.00027 1.89865 A12 1.90304 -0.00004 0.00011 -0.00044 -0.00033 1.90271 A13 1.90247 0.00000 0.00005 -0.00003 0.00002 1.90249 A14 1.89823 0.00004 0.00000 0.00003 0.00002 1.89825 A15 1.94428 -0.00004 -0.00004 -0.00019 -0.00023 1.94404 A16 1.87938 -0.00001 0.00008 -0.00003 0.00005 1.87943 A17 1.92506 0.00002 0.00004 0.00007 0.00011 1.92517 A18 1.91307 -0.00001 -0.00012 0.00015 0.00004 1.91311 A19 2.01660 -0.00002 0.00007 -0.00016 -0.00009 2.01651 A20 2.17730 0.00002 -0.00012 0.00019 0.00007 2.17738 A21 2.08914 0.00000 0.00004 -0.00002 0.00002 2.08916 A22 2.12596 0.00000 -0.00003 0.00000 -0.00004 2.12592 A23 2.12694 -0.00001 0.00002 -0.00002 0.00000 2.12693 A24 2.03028 0.00001 0.00002 0.00003 0.00005 2.03033 D1 -3.14080 0.00000 0.00001 -0.00011 -0.00009 -3.14089 D2 -0.01747 -0.00001 -0.00032 -0.00010 -0.00042 -0.01789 D3 0.00346 0.00001 0.00016 0.00008 0.00024 0.00370 D4 3.12679 0.00000 -0.00017 0.00009 -0.00009 3.12670 D5 2.17068 0.00001 0.00150 -0.00081 0.00068 2.17136 D6 0.10430 -0.00001 0.00151 -0.00093 0.00057 0.10487 D7 -2.01096 0.00001 0.00138 -0.00065 0.00073 -2.01023 D8 -0.98848 0.00001 0.00117 -0.00081 0.00036 -0.98812 D9 -3.05486 -0.00001 0.00118 -0.00093 0.00025 -3.05462 D10 1.11307 0.00000 0.00105 -0.00064 0.00041 1.11347 D11 1.06844 -0.00002 -0.00068 -0.00063 -0.00132 1.06713 D12 -0.97609 -0.00002 -0.00081 -0.00060 -0.00141 -0.97750 D13 -3.08650 -0.00001 -0.00064 -0.00069 -0.00132 -3.08783 D14 -3.10534 0.00004 -0.00095 0.00006 -0.00089 -3.10623 D15 1.13331 0.00003 -0.00108 0.00010 -0.00098 1.13234 D16 -0.97710 0.00004 -0.00090 0.00001 -0.00089 -0.97799 D17 -1.05959 -0.00003 -0.00077 -0.00068 -0.00145 -1.06104 D18 -3.10412 -0.00004 -0.00089 -0.00065 -0.00154 -3.10566 D19 1.06865 -0.00003 -0.00072 -0.00074 -0.00146 1.06720 D20 1.11194 0.00001 0.00260 -0.00037 0.00223 1.11418 D21 -2.01181 0.00001 0.00303 -0.00068 0.00235 -2.00946 D22 -3.05614 0.00000 0.00266 -0.00048 0.00218 -3.05396 D23 0.10330 0.00000 0.00309 -0.00080 0.00229 0.10558 D24 -0.98976 0.00000 0.00271 -0.00038 0.00233 -0.98743 D25 2.16967 0.00000 0.00314 -0.00070 0.00245 2.17211 D26 -0.01807 0.00002 -0.00021 0.00054 0.00034 -0.01773 D27 3.12791 -0.00005 -0.00090 -0.00071 -0.00161 3.12630 D28 -3.14113 0.00002 0.00024 0.00021 0.00045 -3.14068 D29 0.00485 -0.00005 -0.00046 -0.00104 -0.00149 0.00335 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.004959 0.001800 NO RMS Displacement 0.001680 0.001200 NO Predicted change in Energy=-3.633258D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.283572 0.880479 -1.474618 2 1 0 -4.823590 1.608948 -0.898032 3 1 0 -3.791450 1.241815 -2.357461 4 6 0 -4.231609 -0.385619 -1.119086 5 1 0 -3.679738 -1.087070 -1.721888 6 6 0 -4.881992 -0.959924 0.115473 7 1 0 -5.541774 -1.776309 -0.166506 8 1 0 -5.483548 -0.205756 0.608993 9 6 0 -3.822575 -1.496012 1.115415 10 1 0 -3.184848 -0.677055 1.426607 11 1 0 -3.198327 -2.225297 0.605737 12 6 0 -4.473985 -2.137629 2.315702 13 1 0 -5.061679 -3.016558 2.110599 14 6 0 -4.382778 -1.687375 3.549046 15 1 0 -3.806622 -0.813373 3.791743 16 1 0 -4.877685 -2.173851 4.367927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074588 0.000000 3 H 1.073386 1.824838 0.000000 4 C 1.316096 2.092273 2.091855 0.000000 5 H 2.072923 3.042311 2.416638 1.077017 0.000000 6 C 2.504712 2.762192 3.486021 1.508960 2.199427 7 H 3.217570 3.537073 4.119829 2.134937 2.522190 8 H 2.638425 2.449452 3.709246 2.141485 3.076273 9 C 3.545208 3.833637 4.422390 2.528492 2.870178 10 H 3.471342 3.649004 4.285930 2.767886 3.213417 11 H 3.892490 4.427667 4.599261 2.725271 2.635366 12 C 4.848893 4.948449 5.807319 3.863425 4.246957 13 H 5.352208 5.523029 6.301649 4.247554 4.507843 14 C 5.642776 5.553068 6.619414 4.848595 5.351391 15 H 5.552583 5.375486 6.483574 4.947709 5.521878 16 H 6.619459 6.484043 7.620861 5.807107 6.300954 6 7 8 9 10 6 C 0.000000 7 H 1.086880 0.000000 8 H 1.083606 1.752548 0.000000 9 C 1.552301 2.162760 2.163343 0.000000 10 H 2.163188 3.049830 2.484882 1.083617 0.000000 11 H 2.162465 2.507926 3.049720 1.086883 1.752444 12 C 2.528728 2.726184 2.768431 1.508873 2.141411 13 H 2.870986 2.637027 3.214561 2.199507 3.076299 14 C 3.545112 3.893135 3.471427 2.504597 2.638282 15 H 3.833126 4.427836 3.648449 2.762061 2.449297 16 H 4.422330 4.600014 4.286030 3.485909 3.709105 11 12 13 14 15 11 H 0.000000 12 C 2.135175 0.000000 13 H 2.522457 1.077018 0.000000 14 C 3.217974 1.316125 2.072864 0.000000 15 H 3.537540 2.092301 3.042275 1.074587 0.000000 16 H 4.120311 2.091868 2.416514 1.073386 1.824847 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821446 -0.617394 0.002186 2 1 0 -2.630558 -1.517412 -0.553034 3 1 0 -3.780164 -0.546935 0.479736 4 6 0 -1.929582 0.346553 0.088739 5 1 0 -2.156305 1.234221 0.654962 6 6 0 -0.558146 0.308686 -0.539505 7 1 0 -0.426511 1.177091 -1.179702 8 1 0 -0.451869 -0.575131 -1.157384 9 6 0 0.558194 0.309018 0.539115 10 1 0 0.451768 -0.574533 1.157369 11 1 0 0.425824 1.177586 1.178945 12 6 0 1.929770 0.346691 -0.088624 13 1 0 2.157095 1.234296 -0.654705 14 6 0 2.821328 -0.617563 -0.001883 15 1 0 2.629909 -1.517669 0.553010 16 1 0 3.780103 -0.547456 -0.479370 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4148814 1.4219710 1.3774518 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 213.2947574929 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= 9.21D-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\Antistructure1C2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000751 0.000020 0.000022 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=4722433. 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) = -231.692602296 A.U. after 8 cycles NFock= 8 Conv=0.55D-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 -0.000003095 0.000013075 -0.000008560 2 1 0.000001237 0.000001793 0.000002160 3 1 0.000002037 -0.000005506 0.000000842 4 6 -0.000009410 -0.000023053 0.000062602 5 1 0.000009605 0.000007273 -0.000023060 6 6 -0.000006776 0.000056174 -0.000141395 7 1 -0.000013122 -0.000013831 0.000055264 8 1 -0.000004497 -0.000013093 0.000025581 9 6 0.000034688 -0.000041937 0.000054587 10 1 -0.000001906 0.000009688 -0.000014050 11 1 0.000010578 0.000000802 0.000005955 12 6 -0.000004414 0.000018644 -0.000000741 13 1 -0.000006516 -0.000008971 -0.000000707 14 6 -0.000033689 0.000016327 -0.000019690 15 1 0.000011044 -0.000005363 0.000002894 16 1 0.000014234 -0.000012021 -0.000001682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141395 RMS 0.000029632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043021 RMS 0.000014801 Search for a local minimum. Step number 19 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 11 12 13 14 15 16 17 18 19 DE= -3.69D-07 DEPred=-3.63D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 7.42D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00217 0.00224 0.00320 0.01832 0.02695 Eigenvalues --- 0.02723 0.02765 0.02924 0.04242 0.04711 Eigenvalues --- 0.04904 0.05374 0.06942 0.09860 0.11085 Eigenvalues --- 0.12797 0.13622 0.15544 0.15968 0.15996 Eigenvalues --- 0.16056 0.16237 0.16748 0.19729 0.21620 Eigenvalues --- 0.21908 0.22953 0.29852 0.33475 0.36590 Eigenvalues --- 0.37147 0.37196 0.37230 0.37242 0.37264 Eigenvalues --- 0.37274 0.37289 0.37360 0.37632 0.42532 Eigenvalues --- 0.53880 0.54167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-4.13675784D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16075 -0.04584 -0.21148 0.10428 -0.00771 Iteration 1 RMS(Cart)= 0.00047600 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00000 0.00000 0.00001 0.00001 2.03068 R2 2.02841 0.00000 -0.00001 -0.00001 -0.00001 2.02839 R3 2.48706 0.00001 0.00003 -0.00001 0.00002 2.48708 R4 2.03527 0.00001 0.00002 0.00002 0.00004 2.03531 R5 2.85152 -0.00003 -0.00020 -0.00003 -0.00023 2.85129 R6 2.05391 0.00000 -0.00002 0.00002 0.00000 2.05390 R7 2.04772 0.00001 0.00002 0.00001 0.00003 2.04775 R8 2.93342 0.00004 0.00020 0.00009 0.00028 2.93371 R9 2.04774 0.00000 0.00000 0.00000 0.00001 2.04775 R10 2.05391 0.00000 -0.00001 0.00000 -0.00001 2.05390 R11 2.85136 -0.00001 -0.00009 0.00003 -0.00006 2.85130 R12 2.03527 0.00001 0.00002 0.00002 0.00003 2.03530 R13 2.48712 -0.00002 0.00000 -0.00004 -0.00003 2.48708 R14 2.03068 0.00000 0.00000 0.00001 0.00001 2.03068 R15 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 A1 2.03031 0.00000 0.00005 -0.00001 0.00005 2.03036 A2 2.12592 0.00000 0.00000 0.00003 0.00003 2.12594 A3 2.12696 -0.00001 -0.00005 -0.00002 -0.00007 2.12688 A4 2.08930 -0.00002 -0.00017 -0.00001 -0.00018 2.08913 A5 2.17747 0.00000 0.00003 -0.00004 0.00000 2.17746 A6 2.01628 0.00002 0.00013 0.00005 0.00018 2.01646 A7 1.91268 0.00004 0.00023 0.00018 0.00041 1.91309 A8 1.92518 0.00001 0.00000 0.00014 0.00015 1.92532 A9 1.94368 0.00001 0.00002 0.00006 0.00008 1.94376 A10 1.87962 0.00000 -0.00004 -0.00010 -0.00014 1.87947 A11 1.89865 -0.00003 -0.00007 -0.00017 -0.00024 1.89841 A12 1.90271 -0.00002 -0.00015 -0.00012 -0.00026 1.90244 A13 1.90249 0.00000 0.00001 -0.00013 -0.00013 1.90236 A14 1.89825 0.00002 0.00006 0.00005 0.00011 1.89836 A15 1.94404 -0.00004 -0.00012 -0.00010 -0.00021 1.94383 A16 1.87943 -0.00001 0.00001 0.00001 0.00001 1.87945 A17 1.92517 0.00003 0.00001 0.00018 0.00018 1.92535 A18 1.91311 0.00001 0.00004 0.00000 0.00004 1.91315 A19 2.01651 0.00000 -0.00007 0.00005 -0.00001 2.01650 A20 2.17738 0.00001 0.00004 -0.00001 0.00003 2.17741 A21 2.08916 0.00000 0.00003 -0.00005 -0.00002 2.08914 A22 2.12592 0.00000 -0.00001 0.00002 0.00001 2.12593 A23 2.12693 -0.00001 -0.00001 -0.00003 -0.00003 2.12690 A24 2.03033 0.00000 0.00001 0.00001 0.00002 2.03035 D1 -3.14089 0.00000 0.00005 -0.00001 0.00004 -3.14085 D2 -0.01789 0.00000 -0.00015 0.00008 -0.00007 -0.01796 D3 0.00370 0.00000 0.00009 -0.00016 -0.00007 0.00363 D4 3.12670 0.00000 -0.00011 -0.00008 -0.00018 3.12652 D5 2.17136 0.00001 0.00114 -0.00035 0.00079 2.17215 D6 0.10487 -0.00001 0.00104 -0.00042 0.00062 0.10549 D7 -2.01023 0.00000 0.00121 -0.00041 0.00081 -2.00942 D8 -0.98812 0.00001 0.00094 -0.00027 0.00068 -0.98744 D9 -3.05462 -0.00001 0.00085 -0.00034 0.00051 -3.05410 D10 1.11347 0.00000 0.00102 -0.00033 0.00070 1.11417 D11 1.06713 -0.00001 0.00011 0.00002 0.00013 1.06726 D12 -0.97750 -0.00001 0.00006 0.00006 0.00013 -0.97737 D13 -3.08783 -0.00001 0.00005 0.00009 0.00014 -3.08769 D14 -3.10623 0.00002 0.00037 0.00017 0.00053 -3.10569 D15 1.13234 0.00002 0.00032 0.00021 0.00053 1.13286 D16 -0.97799 0.00003 0.00030 0.00024 0.00054 -0.97745 D17 -1.06104 -0.00001 0.00019 -0.00011 0.00008 -1.06096 D18 -3.10566 -0.00001 0.00015 -0.00007 0.00007 -3.10559 D19 1.06720 -0.00001 0.00013 -0.00004 0.00008 1.06728 D20 1.11418 0.00001 0.00060 -0.00039 0.00021 1.11439 D21 -2.00946 0.00001 0.00033 0.00003 0.00036 -2.00910 D22 -3.05396 -0.00001 0.00054 -0.00050 0.00003 -3.05393 D23 0.10558 -0.00001 0.00026 -0.00008 0.00018 0.10577 D24 -0.98743 0.00000 0.00058 -0.00039 0.00019 -0.98725 D25 2.17211 0.00000 0.00030 0.00003 0.00033 2.17245 D26 -0.01773 -0.00001 0.00000 -0.00033 -0.00033 -0.01806 D27 3.12630 0.00002 0.00027 -0.00006 0.00021 3.12651 D28 -3.14068 -0.00001 -0.00029 0.00011 -0.00018 -3.14085 D29 0.00335 0.00001 -0.00002 0.00038 0.00036 0.00372 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001648 0.001800 YES RMS Displacement 0.000476 0.001200 YES Predicted change in Energy=-6.491942D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.077 -DE/DX = 0.0 ! ! R5 R(4,6) 1.509 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0869 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5523 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0869 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3282 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.806 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8656 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7081 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7598 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5242 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.5883 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.3044 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3649 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.694 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7848 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.0172 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.0044 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.7618 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3853 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.6837 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.3039 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.613 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5378 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7544 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6999 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8063 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8644 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3292 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9599 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.025 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.2118 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.1467 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 124.4099 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 6.0085 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -115.1775 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -56.6153 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -175.0166 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 63.7974 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 61.1418 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -56.0064 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -176.9194 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -177.9737 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 64.8781 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -56.0349 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -60.793 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -177.9412 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 61.1458 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 63.8377 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -115.1336 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -174.979 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.0496 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -56.5756 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 124.453 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0161 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.1237 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9476 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1922 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.283572 0.880479 -1.474618 2 1 0 -4.823590 1.608948 -0.898032 3 1 0 -3.791450 1.241815 -2.357461 4 6 0 -4.231609 -0.385619 -1.119086 5 1 0 -3.679738 -1.087070 -1.721888 6 6 0 -4.881992 -0.959924 0.115473 7 1 0 -5.541774 -1.776309 -0.166506 8 1 0 -5.483548 -0.205756 0.608993 9 6 0 -3.822575 -1.496012 1.115415 10 1 0 -3.184848 -0.677055 1.426607 11 1 0 -3.198327 -2.225297 0.605737 12 6 0 -4.473985 -2.137629 2.315702 13 1 0 -5.061679 -3.016558 2.110599 14 6 0 -4.382778 -1.687375 3.549046 15 1 0 -3.806622 -0.813373 3.791743 16 1 0 -4.877685 -2.173851 4.367927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074588 0.000000 3 H 1.073386 1.824838 0.000000 4 C 1.316096 2.092273 2.091855 0.000000 5 H 2.072923 3.042311 2.416638 1.077017 0.000000 6 C 2.504712 2.762192 3.486021 1.508960 2.199427 7 H 3.217570 3.537073 4.119829 2.134937 2.522190 8 H 2.638425 2.449452 3.709246 2.141485 3.076273 9 C 3.545208 3.833637 4.422390 2.528492 2.870178 10 H 3.471342 3.649004 4.285930 2.767886 3.213417 11 H 3.892490 4.427667 4.599261 2.725271 2.635366 12 C 4.848893 4.948449 5.807319 3.863425 4.246957 13 H 5.352208 5.523029 6.301649 4.247554 4.507843 14 C 5.642776 5.553068 6.619414 4.848595 5.351391 15 H 5.552583 5.375486 6.483574 4.947709 5.521878 16 H 6.619459 6.484043 7.620861 5.807107 6.300954 6 7 8 9 10 6 C 0.000000 7 H 1.086880 0.000000 8 H 1.083606 1.752548 0.000000 9 C 1.552301 2.162760 2.163343 0.000000 10 H 2.163188 3.049830 2.484882 1.083617 0.000000 11 H 2.162465 2.507926 3.049720 1.086883 1.752444 12 C 2.528728 2.726184 2.768431 1.508873 2.141411 13 H 2.870986 2.637027 3.214561 2.199507 3.076299 14 C 3.545112 3.893135 3.471427 2.504597 2.638282 15 H 3.833126 4.427836 3.648449 2.762061 2.449297 16 H 4.422330 4.600014 4.286030 3.485909 3.709105 11 12 13 14 15 11 H 0.000000 12 C 2.135175 0.000000 13 H 2.522457 1.077018 0.000000 14 C 3.217974 1.316125 2.072864 0.000000 15 H 3.537540 2.092301 3.042275 1.074587 0.000000 16 H 4.120311 2.091868 2.416514 1.073386 1.824847 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821446 -0.617394 0.002186 2 1 0 -2.630558 -1.517412 -0.553034 3 1 0 -3.780164 -0.546935 0.479736 4 6 0 -1.929582 0.346553 0.088739 5 1 0 -2.156305 1.234221 0.654962 6 6 0 -0.558146 0.308686 -0.539505 7 1 0 -0.426511 1.177091 -1.179702 8 1 0 -0.451869 -0.575131 -1.157384 9 6 0 0.558194 0.309018 0.539115 10 1 0 0.451768 -0.574533 1.157369 11 1 0 0.425824 1.177586 1.178945 12 6 0 1.929770 0.346691 -0.088624 13 1 0 2.157095 1.234296 -0.654705 14 6 0 2.821328 -0.617563 -0.001883 15 1 0 2.629909 -1.517669 0.553010 16 1 0 3.780103 -0.547456 -0.479370 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4148814 1.4219710 1.3774518 ********************************************************************** 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 -- -11.17263 -11.17240 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09901 -1.05384 -0.97653 -0.86591 Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66087 -0.63382 -0.60301 Alpha occ. eigenvalues -- -0.59556 -0.54877 -0.51611 -0.50735 -0.48286 Alpha occ. eigenvalues -- -0.46329 -0.37325 -0.35182 Alpha virt. eigenvalues -- 0.18369 0.19669 0.27886 0.29811 0.30484 Alpha virt. eigenvalues -- 0.30700 0.33669 0.35886 0.36283 0.36849 Alpha virt. eigenvalues -- 0.38330 0.39352 0.43980 0.51371 0.52699 Alpha virt. eigenvalues -- 0.60497 0.60504 0.86232 0.89315 0.93990 Alpha virt. eigenvalues -- 0.95001 0.97503 0.99922 1.01449 1.02003 Alpha virt. eigenvalues -- 1.08617 1.10575 1.12082 1.12152 1.12709 Alpha virt. eigenvalues -- 1.16557 1.19381 1.28794 1.31664 1.34270 Alpha virt. eigenvalues -- 1.36632 1.38631 1.39103 1.41126 1.41353 Alpha virt. eigenvalues -- 1.45484 1.47146 1.62020 1.64188 1.73408 Alpha virt. eigenvalues -- 1.73432 1.79846 1.99838 2.14835 2.23384 Alpha virt. eigenvalues -- 2.53135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194322 0.399772 0.396079 0.545320 -0.040736 -0.079740 2 H 0.399772 0.468210 -0.021616 -0.054736 0.002314 -0.001872 3 H 0.396079 -0.021616 0.466462 -0.051321 -0.002132 0.002630 4 C 0.545320 -0.054736 -0.051321 5.269494 0.397877 0.272579 5 H -0.040736 0.002314 -0.002132 0.397877 0.460092 -0.040318 6 C -0.079740 -0.001872 0.002630 0.272579 -0.040318 5.464890 7 H 0.000964 0.000058 -0.000062 -0.048155 -0.000486 0.385501 8 H 0.001738 0.002200 0.000057 -0.047379 0.002135 0.389218 9 C 0.000822 0.000055 -0.000068 -0.081877 -0.000069 0.233652 10 H 0.000841 0.000054 -0.000009 0.000408 0.000191 -0.042661 11 H 0.000192 0.000004 0.000000 0.000338 0.001580 -0.050118 12 C -0.000035 -0.000002 0.000001 0.004569 -0.000063 -0.081815 13 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000066 14 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000818 15 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000055 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 7 8 9 10 11 12 1 C 0.000964 0.001738 0.000822 0.000841 0.000192 -0.000035 2 H 0.000058 0.002200 0.000055 0.000054 0.000004 -0.000002 3 H -0.000062 0.000057 -0.000068 -0.000009 0.000000 0.000001 4 C -0.048155 -0.047379 -0.081877 0.000408 0.000338 0.004569 5 H -0.000486 0.002135 -0.000069 0.000191 0.001580 -0.000063 6 C 0.385501 0.389218 0.233652 -0.042661 -0.050118 -0.081815 7 H 0.512184 -0.022500 -0.050075 0.003074 -0.000967 0.000339 8 H -0.022500 0.488005 -0.042642 -0.001117 0.003074 0.000410 9 C -0.050075 -0.042642 5.464874 0.389223 0.385499 0.272596 10 H 0.003074 -0.001117 0.389223 0.488023 -0.022513 -0.047388 11 H -0.000967 0.003074 0.385499 -0.022513 0.512203 -0.048108 12 C 0.000339 0.000410 0.272596 -0.047388 -0.048108 5.269428 13 H 0.001573 0.000191 -0.040292 0.002134 -0.000488 0.397884 14 C 0.000192 0.000842 -0.079771 0.001736 0.000966 0.545297 15 H 0.000004 0.000054 -0.001870 0.002201 0.000058 -0.054735 16 H 0.000000 -0.000009 0.002631 0.000057 -0.000062 -0.051319 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000063 -0.000035 -0.000002 0.000001 5 H 0.000002 0.000000 0.000000 0.000000 6 C -0.000066 0.000818 0.000055 -0.000068 7 H 0.001573 0.000192 0.000004 0.000000 8 H 0.000191 0.000842 0.000054 -0.000009 9 C -0.040292 -0.079771 -0.001870 0.002631 10 H 0.002134 0.001736 0.002201 0.000057 11 H -0.000488 0.000966 0.000058 -0.000062 12 C 0.397884 0.545297 -0.054735 -0.051319 13 H 0.460067 -0.040746 0.002314 -0.002132 14 C -0.040746 5.194360 0.399769 0.396078 15 H 0.002314 0.399769 0.468207 -0.021615 16 H -0.002132 0.396078 -0.021615 0.466459 Mulliken charges: 1 1 C -0.419538 2 H 0.205561 3 H 0.209980 4 C -0.207018 5 H 0.219615 6 C -0.452685 7 H 0.218358 8 H 0.225723 9 C -0.452685 10 H 0.225746 11 H 0.218343 12 C -0.207058 13 H 0.219623 14 C -0.419506 15 H 0.205561 16 H 0.209981 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003997 4 C 0.012597 6 C -0.008604 9 C -0.008597 12 C 0.012564 14 C -0.003964 Electronic spatial extent (au): = 894.9815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.2022 Z= -0.0005 Tot= 0.2022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1950 YY= -37.1319 ZZ= -40.7029 XY= -0.0004 XZ= -1.8694 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1851 YY= 1.8780 ZZ= -1.6929 XY= -0.0004 XZ= -1.8694 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0011 YYY= 0.0839 ZZZ= -0.0017 XYY= 0.0015 XXY= -4.8142 XXZ= -0.0049 XZZ= -0.0028 YZZ= 0.7227 YYZ= -0.0011 XYZ= -5.0235 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3739 YYYY= -120.6488 ZZZZ= -94.9168 XXXY= 0.0045 XXXZ= -41.5822 YYYX= -0.0017 YYYZ= 0.0012 ZZZX= -1.2346 ZZZY= -0.0004 XXYY= -185.2631 XXZZ= -198.7022 YYZZ= -33.6432 XXYZ= 0.0044 YYXZ= 1.9424 ZZXY= -0.0010 N-N= 2.132947574929D+02 E-N=-9.647701527784D+02 KE= 2.312829162553D+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,-4.2835716001,0.8804793673,-1.4746183176|H,-4.823590 2528,1.6089482904,-0.8980316427|H,-3.7914501077,1.2418154497,-2.357460 6409|C,-4.2316091944,-0.3856193568,-1.1190859493|H,-3.6797377426,-1.08 70701711,-1.7218883592|C,-4.8819921111,-0.9599237964,0.1154732237|H,-5 .5417737384,-1.7763089034,-0.1665055875|H,-5.4835481114,-0.2057555636, 0.608992862|C,-3.8225752619,-1.4960118354,1.1154146659|H,-3.1848478461 ,-0.6770554747,1.4266065762|H,-3.1983267139,-2.2252969765,0.6057367208 |C,-4.4739853162,-2.1376288938,2.3157022242|H,-5.0616793541,-3.0165580 001,2.1105989451|C,-4.3827781578,-1.6873747386,3.5490460222|H,-3.80662 17183,-0.8133727155,3.7917428539|H,-4.8776853331,-2.1738507615,4.36792 68132||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6926023|RMSD=5.515e- 009|RMSF=2.963e-005|Dipole=-0.00179,-0.0707523,-0.0362839|Quadrupole=- 1.2104133,1.0440508,0.1663625,0.6878971,-1.2292864,0.6575093|PG=C01 [X (C6H10)]||@ THE MOST BEAUTIFUL EXPERIENCE WE CAN HAVE IS THE MYSTERIOUS. IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 10 14:33:07 2015.