Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6620. 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 01-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\an ti_2.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ anti_2 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -6.9818 0.88892 -0.10196 H -7.92646 0.99457 0.38931 C -6.43936 1.94147 -0.7611 H -6.95574 2.87816 -0.79027 H -5.49469 1.83581 -1.25237 C -6.23859 -0.45922 -0.05998 H -6.94934 -1.25647 0.00427 H -5.65491 -0.57257 -0.94957 C -5.3125 -0.49677 1.16987 H -5.89618 -0.38342 2.05946 H -4.60175 0.30048 1.10563 C -4.56929 -1.84491 1.21185 H -4.3428 -2.35954 0.30149 C -4.20213 -2.37949 2.40181 H -4.42862 -1.86486 3.31217 H -3.68574 -3.31618 2.43097 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) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 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(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 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(2,1,3,4) 0.0001 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -180.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -179.9999 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 30.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 150.0 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -150.0 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -30.0 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 90.0 estimate D2E/DX2 ! ! D11 D(1,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(1,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0001 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 -6.981798 0.888920 -0.101956 2 1 0 -7.926465 0.994575 0.389308 3 6 0 -6.439360 1.941466 -0.761103 4 1 0 -6.955744 2.878161 -0.790268 5 1 0 -5.494693 1.835811 -1.252368 6 6 0 -6.238590 -0.459220 -0.059980 7 1 0 -6.949340 -1.256470 0.004266 8 1 0 -5.654910 -0.572571 -0.949569 9 6 0 -5.312497 -0.496775 1.169874 10 1 0 -5.896177 -0.383424 2.059464 11 1 0 -4.601748 0.300475 1.105629 12 6 0 -4.569290 -1.844915 1.211851 13 1 0 -4.342798 -2.359537 0.301486 14 6 0 -4.202129 -2.379486 2.401806 15 1 0 -4.428623 -1.864864 3.312171 16 1 0 -3.685744 -3.316180 2.430971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.105120 0.000000 4 H 2.105120 2.425200 1.070000 0.000000 5 H 2.105120 3.052261 1.070000 1.853294 0.000000 6 C 1.540000 2.272510 2.509019 3.490808 2.691159 7 H 2.148263 2.483995 3.327561 4.210284 3.641061 8 H 2.148263 3.067328 2.640315 3.691219 2.432624 9 C 2.514809 3.109057 3.308098 4.234691 3.367701 10 H 2.732978 2.968226 3.695370 4.458877 4.006797 11 H 2.732978 3.471114 3.091012 3.972428 2.952076 12 C 3.875582 4.473243 4.661157 5.657834 4.525095 13 H 4.204707 4.909221 4.901356 5.954233 4.619769 14 C 4.967682 5.413420 5.803432 6.739034 5.726468 15 H 5.075263 5.380931 5.926447 6.761112 5.972145 16 H 5.912915 6.382375 6.739034 7.709678 6.586524 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 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.708485 2.845902 2.545589 2.272510 3.067328 14 C 3.727598 3.815302 4.075197 2.509019 2.640315 15 H 4.077159 4.203142 4.619116 2.691159 2.432624 16 H 4.569911 4.558768 4.778395 3.490808 3.691219 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096368 2.105120 3.052261 1.070000 0.000000 16 H 3.959267 2.105120 2.425200 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 1.941959 0.014029 0.530982 2 1 0 2.210951 -0.212469 1.541548 3 6 0 2.786302 -0.299737 -0.481541 4 1 0 3.721945 -0.773971 -0.270415 5 1 0 2.517310 -0.073239 -1.492106 6 6 0 0.595332 0.696569 0.227119 7 1 0 0.315466 1.316777 1.052902 8 1 0 0.690383 1.296755 -0.653587 9 6 0 -0.485301 -0.377345 0.002302 10 1 0 -0.580352 -0.977531 0.883008 11 1 0 -0.205435 -0.997553 -0.823480 12 6 0 -1.831928 0.305195 -0.301561 13 1 0 -1.851154 1.256320 -0.791350 14 6 0 -2.992610 -0.298808 0.051376 15 1 0 -2.973384 -1.249932 0.541166 16 1 0 -3.928254 0.175424 -0.159751 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7926536 1.3899082 1.3739649 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 212.4955652097 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722493. 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) = -231.681601360 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0024 ********************************************************************** 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 -- -11.17793 -11.17662 -11.16580 -11.16496 -11.16074 Alpha occ. eigenvalues -- -11.15931 -1.09411 -1.04126 -0.96917 -0.85968 Alpha occ. eigenvalues -- -0.76614 -0.75412 -0.65818 -0.62987 -0.61174 Alpha occ. eigenvalues -- -0.57092 -0.55844 -0.52154 -0.50214 -0.49563 Alpha occ. eigenvalues -- -0.45929 -0.35651 -0.34802 Alpha virt. eigenvalues -- 0.17283 0.18593 0.28247 0.29655 0.30385 Alpha virt. eigenvalues -- 0.31334 0.33035 0.35136 0.36800 0.37259 Alpha virt. eigenvalues -- 0.38891 0.40052 0.45470 0.48680 0.51757 Alpha virt. eigenvalues -- 0.56786 0.57710 0.86749 0.90757 0.94198 Alpha virt. eigenvalues -- 0.95248 0.98243 0.99559 1.01932 1.04224 Alpha virt. eigenvalues -- 1.06356 1.09526 1.10121 1.10249 1.13164 Alpha virt. eigenvalues -- 1.19268 1.20320 1.30738 1.31500 1.33971 Alpha virt. eigenvalues -- 1.36654 1.38230 1.39160 1.41018 1.41265 Alpha virt. eigenvalues -- 1.45967 1.47229 1.62350 1.65425 1.69317 Alpha virt. eigenvalues -- 1.75338 1.78039 1.98634 2.11070 2.22746 Alpha virt. eigenvalues -- 2.54810 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.292465 0.399640 0.527232 -0.050282 -0.054272 0.283644 2 H 0.399640 0.443607 -0.039408 -0.001317 0.001969 -0.030773 3 C 0.527232 -0.039408 5.223704 0.394095 0.400369 -0.091347 4 H -0.050282 -0.001317 0.394095 0.462690 -0.018896 0.002514 5 H -0.054272 0.001969 0.400369 -0.018896 0.463758 -0.002014 6 C 0.283644 -0.030773 -0.091347 0.002514 -0.002014 5.457481 7 H -0.041394 -0.001198 0.002590 -0.000052 0.000059 0.385378 8 H -0.044267 0.001584 -0.000161 0.000047 0.001508 0.394312 9 C -0.089882 0.000992 0.000159 -0.000054 0.000293 0.232312 10 H 0.000062 0.000362 0.000377 -0.000002 0.000004 -0.043749 11 H -0.000689 0.000082 0.002413 -0.000016 0.000372 -0.046427 12 C 0.005113 -0.000031 -0.000038 0.000001 -0.000006 -0.080226 13 H 0.000009 0.000000 0.000001 0.000000 0.000000 -0.002126 14 C -0.000085 0.000001 -0.000001 0.000000 0.000000 0.002987 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000019 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000073 7 8 9 10 11 12 1 C -0.041394 -0.044267 -0.089882 0.000062 -0.000689 0.005113 2 H -0.001198 0.001584 0.000992 0.000362 0.000082 -0.000031 3 C 0.002590 -0.000161 0.000159 0.000377 0.002413 -0.000038 4 H -0.000052 0.000047 -0.000054 -0.000002 -0.000016 0.000001 5 H 0.000059 0.001508 0.000293 0.000004 0.000372 -0.000006 6 C 0.385378 0.394312 0.232312 -0.043749 -0.046427 -0.080226 7 H 0.494166 -0.022510 -0.046211 -0.001125 0.003235 0.000229 8 H -0.022510 0.488976 -0.046473 0.002982 -0.001330 -0.000942 9 C -0.046211 -0.046473 5.458861 0.391464 0.382899 0.266615 10 H -0.001125 0.002982 0.391464 0.486066 -0.021253 -0.045283 11 H 0.003235 -0.001330 0.382899 -0.021253 0.488902 -0.045806 12 C 0.000229 -0.000942 0.266615 -0.045283 -0.045806 5.294983 13 H 0.000606 0.001777 -0.032788 0.001743 0.001113 0.398083 14 C 0.000128 0.000065 -0.083816 -0.000142 -0.001346 0.538988 15 H 0.000008 0.000002 -0.001556 0.001599 0.000264 -0.054006 16 H -0.000003 0.000001 0.002619 0.000062 -0.000057 -0.051103 13 14 15 16 1 C 0.000009 -0.000085 0.000000 0.000000 2 H 0.000000 0.000001 0.000000 0.000000 3 C 0.000001 -0.000001 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.002126 0.002987 0.000019 -0.000073 7 H 0.000606 0.000128 0.000008 -0.000003 8 H 0.001777 0.000065 0.000002 0.000001 9 C -0.032788 -0.083816 -0.001556 0.002619 10 H 0.001743 -0.000142 0.001599 0.000062 11 H 0.001113 -0.001346 0.000264 -0.000057 12 C 0.398083 0.538988 -0.054006 -0.051103 13 H 0.447490 -0.038923 0.001982 -0.001283 14 C -0.038923 5.214044 0.400188 0.393677 15 H 0.001982 0.400188 0.462935 -0.018990 16 H -0.001283 0.393677 -0.018990 0.465684 Mulliken charges: 1 1 C -0.227294 2 H 0.224491 3 C -0.419985 4 H 0.211272 5 H 0.206854 6 C -0.461912 7 H 0.226094 8 H 0.224433 9 C -0.435433 10 H 0.226832 11 H 0.237643 12 C -0.226569 13 H 0.222316 14 C -0.425765 15 H 0.207555 16 H 0.209467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002802 3 C -0.001858 6 C -0.011384 9 C 0.029042 12 C -0.004253 14 C -0.008744 Electronic spatial extent (au): = 899.7433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0563 Y= 0.0588 Z= 0.1143 Tot= 0.1403 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5464 YY= -39.5231 ZZ= -38.3606 XY= -1.2828 XZ= 0.0613 YZ= -1.6878 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4030 YY= -0.3797 ZZ= 0.7827 XY= -1.2828 XZ= 0.0613 YZ= -1.6878 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4825 YYY= 1.0030 ZZZ= 1.1037 XYY= -4.5927 XXY= -5.3383 XXZ= 0.5250 XZZ= 6.6184 YZZ= 0.2721 YYZ= 0.0808 XYZ= 2.7517 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1005.5187 YYYY= -108.0943 ZZZZ= -91.5539 XXXY= -30.3533 XXXZ= 1.3429 YYYX= 1.2835 YYYZ= -3.6812 ZZZX= -0.4551 ZZZY= -2.3746 XXYY= -196.8311 XXZZ= -195.2096 YYZZ= -32.2563 XXYZ= -11.1402 YYXZ= -0.4805 ZZXY= -0.9308 N-N= 2.124955652097D+02 E-N=-9.630751042340D+02 KE= 2.311250022385D+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 0.033319250 0.025185840 -0.034941084 2 1 -0.001707499 -0.002740188 0.003196747 3 6 -0.027486394 -0.037695437 0.028389581 4 1 0.003594989 0.004247815 -0.002018422 5 1 0.001335275 0.003898192 -0.003486993 6 6 -0.013967542 0.027435486 0.013151758 7 1 -0.004901051 -0.009353295 -0.000702873 8 1 0.003813084 -0.001520732 -0.008463464 9 6 0.006019998 -0.029201767 -0.017432501 10 1 -0.002613781 0.002210186 0.008833708 11 1 0.005107880 0.008864564 -0.000830271 12 6 0.006631310 -0.003264036 0.060352674 13 1 -0.000128284 0.001873716 -0.004561744 14 6 -0.011826161 0.014198663 -0.051244511 15 1 0.001115157 -0.002743051 0.004315166 16 1 0.001693769 -0.001395955 0.005442226 ------------------------------------------------------------------- Cartesian Forces: Max 0.060352674 RMS 0.017965561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043109112 RMS 0.008941873 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.43514745D-02 EMin= 2.36824065D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05270581 RMS(Int)= 0.00163688 Iteration 2 RMS(Cart)= 0.00232818 RMS(Int)= 0.00013770 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00013769 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00270 0.00000 0.00699 0.00699 2.02900 R2 2.56096 -0.04311 0.00000 -0.07786 -0.07786 2.48309 R3 2.91018 -0.01035 0.00000 -0.03454 -0.03454 2.87563 R4 2.02201 0.00204 0.00000 0.00527 0.00527 2.02728 R5 2.02201 0.00239 0.00000 0.00619 0.00619 2.02820 R6 2.02201 0.01018 0.00000 0.02633 0.02633 2.04834 R7 2.02201 0.00928 0.00000 0.02399 0.02399 2.04600 R8 2.91018 0.00773 0.00000 0.02581 0.02581 2.93599 R9 2.02201 0.00900 0.00000 0.02329 0.02329 2.04529 R10 2.02201 0.01005 0.00000 0.02599 0.02599 2.04799 R11 2.91018 -0.00841 0.00000 -0.02809 -0.02809 2.88209 R12 2.02201 0.00295 0.00000 0.00764 0.00764 2.02964 R13 2.56096 -0.04284 0.00000 -0.07738 -0.07738 2.48358 R14 2.02201 0.00212 0.00000 0.00547 0.00547 2.02748 R15 2.02201 0.00219 0.00000 0.00566 0.00566 2.02767 A1 2.09440 -0.00302 0.00000 -0.00772 -0.00789 2.08650 A2 2.09440 -0.01006 0.00000 -0.04808 -0.04824 2.04616 A3 2.09440 0.01308 0.00000 0.05580 0.05563 2.15003 A4 2.09440 0.00416 0.00000 0.02384 0.02384 2.11823 A5 2.09440 0.00266 0.00000 0.01527 0.01527 2.10966 A6 2.09440 -0.00682 0.00000 -0.03911 -0.03911 2.05529 A7 1.91063 -0.00049 0.00000 0.00615 0.00620 1.91683 A8 1.91063 -0.00290 0.00000 -0.01120 -0.01144 1.89920 A9 1.91063 0.00700 0.00000 0.03551 0.03537 1.94600 A10 1.91063 -0.00017 0.00000 -0.01915 -0.01922 1.89142 A11 1.91063 -0.00313 0.00000 -0.01591 -0.01611 1.89452 A12 1.91063 -0.00031 0.00000 0.00460 0.00451 1.91514 A13 1.91063 -0.00140 0.00000 0.00017 0.00005 1.91068 A14 1.91063 -0.00401 0.00000 -0.01809 -0.01842 1.89222 A15 1.91063 0.01084 0.00000 0.05296 0.05276 1.96339 A16 1.91063 0.00042 0.00000 -0.02015 -0.02037 1.89027 A17 1.91063 -0.00411 0.00000 -0.01636 -0.01670 1.89393 A18 1.91063 -0.00174 0.00000 0.00148 0.00146 1.91209 A19 2.09440 -0.01172 0.00000 -0.05567 -0.05568 2.03872 A20 2.09440 0.01573 0.00000 0.06711 0.06710 2.16150 A21 2.09440 -0.00401 0.00000 -0.01144 -0.01145 2.08295 A22 2.09440 0.00275 0.00000 0.01578 0.01578 2.11018 A23 2.09440 0.00410 0.00000 0.02354 0.02354 2.11793 A24 2.09440 -0.00686 0.00000 -0.03932 -0.03932 2.05507 D1 0.00000 0.00059 0.00000 0.00819 0.00796 0.00796 D2 -3.14159 0.00059 0.00000 0.00811 0.00789 -3.13371 D3 -3.14159 0.00150 0.00000 0.04261 0.04284 -3.09876 D4 0.00000 0.00150 0.00000 0.04253 0.04276 0.04276 D5 0.52360 0.00185 0.00000 0.06270 0.06266 0.58625 D6 2.61799 -0.00044 0.00000 0.03616 0.03604 2.65403 D7 -1.57080 0.00169 0.00000 0.05668 0.05638 -1.51442 D8 -2.61799 0.00094 0.00000 0.02827 0.02854 -2.58946 D9 -0.52360 -0.00135 0.00000 0.00173 0.00192 -0.52168 D10 1.57080 0.00078 0.00000 0.02225 0.02226 1.59305 D11 1.04720 -0.00087 0.00000 -0.01908 -0.01927 1.02793 D12 -1.04720 0.00192 0.00000 0.01658 0.01635 -1.03084 D13 3.14159 -0.00012 0.00000 -0.00659 -0.00655 3.13504 D14 -1.04720 -0.00264 0.00000 -0.03861 -0.03860 -1.08580 D15 -3.14159 0.00016 0.00000 -0.00295 -0.00298 3.13861 D16 1.04720 -0.00189 0.00000 -0.02612 -0.02589 1.02131 D17 3.14159 -0.00033 0.00000 -0.00824 -0.00824 3.13335 D18 1.04720 0.00246 0.00000 0.02742 0.02738 1.07457 D19 -1.04720 0.00042 0.00000 0.00425 0.00447 -1.04273 D20 0.52360 0.00028 0.00000 0.04574 0.04592 0.56952 D21 -2.61799 0.00010 0.00000 0.03883 0.03908 -2.57892 D22 2.61799 0.00269 0.00000 0.06835 0.06823 2.68622 D23 -0.52360 0.00250 0.00000 0.06144 0.06138 -0.46221 D24 -1.57080 -0.00038 0.00000 0.03455 0.03440 -1.53640 D25 1.57080 -0.00056 0.00000 0.02765 0.02756 1.59835 D26 0.00000 0.00060 0.00000 0.01571 0.01576 0.01576 D27 -3.14159 0.00054 0.00000 0.01445 0.01450 -3.12709 D28 -3.14159 0.00041 0.00000 0.00880 0.00875 -3.13284 D29 0.00000 0.00036 0.00000 0.00754 0.00749 0.00750 Item Value Threshold Converged? Maximum Force 0.043109 0.000450 NO RMS Force 0.008942 0.000300 NO Maximum Displacement 0.174355 0.001800 NO RMS Displacement 0.051731 0.001200 NO Predicted change in Energy=-7.700059D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.952434 0.904257 -0.132426 2 1 0 -7.873741 0.993582 0.411678 3 6 0 -6.483716 1.942174 -0.787878 4 1 0 -6.999083 2.883063 -0.785920 5 1 0 -5.568629 1.874601 -1.344632 6 6 0 -6.229024 -0.432677 -0.062310 7 1 0 -6.951062 -1.238255 0.005675 8 1 0 -5.653255 -0.566173 -0.969450 9 6 0 -5.288111 -0.506879 1.171803 10 1 0 -5.866441 -0.364667 2.075536 11 1 0 -4.565336 0.297469 1.100130 12 6 0 -4.557800 -1.842240 1.269287 13 1 0 -4.307530 -2.326210 0.343704 14 6 0 -4.221584 -2.411430 2.405176 15 1 0 -4.466130 -1.953995 3.344354 16 1 0 -3.696032 -3.346653 2.426854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073702 0.000000 3 C 1.313996 2.066623 0.000000 4 H 2.084443 2.401959 1.072790 0.000000 5 H 2.079886 3.028921 1.073278 1.837213 0.000000 6 C 1.521720 2.227998 2.496244 3.480048 2.721030 7 H 2.146958 2.448932 3.311082 4.196926 3.663921 8 H 2.133223 3.044817 2.648479 3.707043 2.470891 9 C 2.542103 3.084584 3.356737 4.272214 3.476001 10 H 2.768510 2.939816 3.728496 4.474211 4.098849 11 H 2.754201 3.450230 3.154332 4.020648 3.077468 12 C 3.904141 4.446667 4.718355 5.701949 4.655025 13 H 4.202158 4.872731 4.922943 5.971351 4.699751 14 C 4.989063 5.376467 5.853777 6.777112 5.851979 15 H 5.141917 5.375929 6.027116 6.846323 6.153068 16 H 5.935007 6.352309 6.788032 7.748640 6.707625 6 7 8 9 10 6 C 0.000000 7 H 1.083936 0.000000 8 H 1.082697 1.756948 0.000000 9 C 1.553659 2.158743 2.172972 0.000000 10 H 2.169442 2.494771 3.059083 1.082323 0.000000 11 H 2.156905 3.041048 2.492510 1.083751 1.755766 12 C 2.559884 2.772944 2.800055 1.525138 2.132088 13 H 2.728086 2.878572 2.575476 2.226488 3.045832 14 C 3.746167 3.818900 4.103992 2.507190 2.646404 15 H 4.126447 4.223027 4.684466 2.736746 2.469156 16 H 4.593827 4.571945 4.805899 3.489153 3.704907 11 12 13 14 15 11 H 0.000000 12 C 2.146398 0.000000 13 H 2.742687 1.074041 0.000000 14 C 3.026457 1.314254 2.065022 0.000000 15 H 3.180483 2.080096 3.027804 1.072896 0.000000 16 H 3.974357 2.084674 2.398906 1.072994 1.836942 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.952656 -0.057537 0.496701 2 1 0 2.165649 -0.459572 1.469242 3 6 0 2.822864 -0.216382 -0.474944 4 1 0 3.742171 -0.747170 -0.319967 5 1 0 2.634974 0.182875 -1.453318 6 6 0 0.613274 0.640073 0.309549 7 1 0 0.328618 1.141693 1.227299 8 1 0 0.713462 1.385129 -0.469609 9 6 0 -0.505883 -0.368531 -0.070007 10 1 0 -0.596831 -1.116001 0.707451 11 1 0 -0.220576 -0.866562 -0.989290 12 6 0 -1.861292 0.305972 -0.254282 13 1 0 -1.855165 1.308056 -0.640745 14 6 0 -3.009386 -0.270096 0.023729 15 1 0 -3.044335 -1.267184 0.418317 16 1 0 -3.941367 0.237736 -0.133865 --------------------------------------------------------------------- Rotational constants (GHZ): 14.6439008 1.3660814 1.3524875 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 212.8142266473 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= 9.33D-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\pw1413\Desktop\Y3Comp lab- Transition states- Files\anti_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997588 -0.069395 0.001251 0.000932 Ang= -7.96 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722388. 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) = -231.689338671 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 0.003820956 -0.005228180 0.001859985 2 1 -0.000596978 -0.001399605 0.002209279 3 6 -0.001383666 0.000328268 -0.000030764 4 1 0.001379916 0.001004714 -0.001763649 5 1 0.000747429 0.002722918 -0.001385238 6 6 -0.004232040 0.003848485 0.003040068 7 1 0.000162367 -0.000917164 -0.001497959 8 1 0.001720397 -0.001866042 -0.000110673 9 6 0.001075756 -0.006938324 -0.003114900 10 1 -0.000268025 0.003004696 0.000978478 11 1 0.000179549 0.001156444 -0.000111886 12 6 -0.003675155 0.005491091 -0.001052111 13 1 0.000874332 0.001111651 -0.002623873 14 6 -0.000882854 -0.000670547 -0.001172326 15 1 0.000857128 -0.001789827 0.002607878 16 1 0.000220886 0.000141422 0.002167690 ------------------------------------------------------------------- Cartesian Forces: Max 0.006938324 RMS 0.002346352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005055093 RMS 0.001811882 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.74D-03 DEPred=-7.70D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 5.0454D-01 8.1051D-01 Trust test= 1.00D+00 RLast= 2.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01242 0.01252 Eigenvalues --- 0.02679 0.02681 0.02681 0.02704 0.04000 Eigenvalues --- 0.04102 0.05298 0.05347 0.08997 0.09160 Eigenvalues --- 0.12658 0.12803 0.14542 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.20857 0.21992 Eigenvalues --- 0.22001 0.22981 0.27721 0.28519 0.28889 Eigenvalues --- 0.36690 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37386 Eigenvalues --- 0.53921 0.61965 RFO step: Lambda=-2.31355392D-03 EMin= 2.34283884D-03 Quartic linear search produced a step of 0.05749. Iteration 1 RMS(Cart)= 0.12350180 RMS(Int)= 0.00666009 Iteration 2 RMS(Cart)= 0.00922565 RMS(Int)= 0.00004222 Iteration 3 RMS(Cart)= 0.00003621 RMS(Int)= 0.00002856 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02900 0.00152 0.00040 0.00443 0.00483 2.03383 R2 2.48309 0.00506 -0.00448 0.00737 0.00289 2.48599 R3 2.87563 -0.00419 -0.00199 -0.01617 -0.01816 2.85748 R4 2.02728 0.00022 0.00030 0.00075 0.00106 2.02834 R5 2.02820 0.00118 0.00036 0.00348 0.00384 2.03204 R6 2.04834 0.00048 0.00151 0.00211 0.00362 2.05196 R7 2.04600 0.00124 0.00138 0.00415 0.00553 2.05153 R8 2.93599 -0.00290 0.00148 -0.00979 -0.00830 2.92769 R9 2.04529 0.00136 0.00134 0.00446 0.00580 2.05109 R10 2.04799 0.00099 0.00149 0.00351 0.00500 2.05299 R11 2.88209 -0.00500 -0.00161 -0.01895 -0.02057 2.86152 R12 2.02964 0.00196 0.00044 0.00570 0.00614 2.03578 R13 2.48358 0.00417 -0.00445 0.00568 0.00123 2.48481 R14 2.02748 0.00132 0.00031 0.00385 0.00417 2.03164 R15 2.02767 0.00003 0.00033 0.00025 0.00057 2.02824 A1 2.08650 0.00039 -0.00045 0.00521 0.00472 2.09123 A2 2.04616 -0.00358 -0.00277 -0.02133 -0.02414 2.02202 A3 2.15003 0.00319 0.00320 0.01658 0.01974 2.16977 A4 2.11823 0.00128 0.00137 0.00882 0.01016 2.12840 A5 2.10966 0.00231 0.00088 0.01525 0.01611 2.12577 A6 2.05529 -0.00360 -0.00225 -0.02407 -0.02634 2.02895 A7 1.91683 0.00064 0.00036 0.00408 0.00442 1.92125 A8 1.89920 0.00225 -0.00066 0.01964 0.01897 1.91816 A9 1.94600 -0.00239 0.00203 -0.00868 -0.00663 1.93937 A10 1.89142 -0.00093 -0.00110 -0.01010 -0.01128 1.88014 A11 1.89452 0.00096 -0.00093 0.00179 0.00085 1.89537 A12 1.91514 -0.00051 0.00026 -0.00698 -0.00671 1.90843 A13 1.91068 -0.00026 0.00000 -0.00322 -0.00325 1.90743 A14 1.89222 0.00079 -0.00106 -0.00079 -0.00188 1.89034 A15 1.96339 -0.00234 0.00303 -0.00743 -0.00441 1.95898 A16 1.89027 -0.00107 -0.00117 -0.01275 -0.01399 1.87628 A17 1.89393 0.00223 -0.00096 0.02108 0.02010 1.91404 A18 1.91209 0.00065 0.00008 0.00265 0.00272 1.91481 A19 2.03872 -0.00303 -0.00320 -0.01883 -0.02205 2.01667 A20 2.16150 0.00239 0.00386 0.01302 0.01686 2.17836 A21 2.08295 0.00063 -0.00066 0.00576 0.00509 2.08803 A22 2.11018 0.00258 0.00091 0.01697 0.01787 2.12805 A23 2.11793 0.00091 0.00135 0.00643 0.00779 2.12572 A24 2.05507 -0.00349 -0.00226 -0.02340 -0.02566 2.02941 D1 0.00796 -0.00030 0.00046 -0.00623 -0.00572 0.00225 D2 -3.13371 0.00006 0.00045 0.00669 0.00719 -3.12651 D3 -3.09876 -0.00046 0.00246 -0.02188 -0.01947 -3.11822 D4 0.04276 -0.00010 0.00246 -0.00896 -0.00655 0.03620 D5 0.58625 0.00037 0.00360 0.12656 0.13019 0.71644 D6 2.65403 0.00096 0.00207 0.12838 0.13052 2.78455 D7 -1.51442 0.00029 0.00324 0.12723 0.13049 -1.38393 D8 -2.58946 0.00059 0.00164 0.14235 0.14394 -2.44552 D9 -0.52168 0.00117 0.00011 0.14417 0.14427 -0.37741 D10 1.59305 0.00051 0.00128 0.14302 0.14425 1.73730 D11 1.02793 -0.00109 -0.00111 -0.02773 -0.02883 0.99910 D12 -1.03084 -0.00011 0.00094 -0.01013 -0.00921 -1.04006 D13 3.13504 0.00002 -0.00038 -0.00814 -0.00853 3.12652 D14 -1.08580 -0.00101 -0.00222 -0.02853 -0.03072 -1.11652 D15 3.13861 -0.00004 -0.00017 -0.01093 -0.01110 3.12751 D16 1.02131 0.00010 -0.00149 -0.00894 -0.01042 1.01090 D17 3.13335 -0.00015 -0.00047 -0.01337 -0.01384 3.11951 D18 1.07457 0.00082 0.00157 0.00423 0.00578 1.08035 D19 -1.04273 0.00096 0.00026 0.00621 0.00647 -1.03626 D20 0.56952 0.00094 0.00264 0.16721 0.16982 0.73934 D21 -2.57892 0.00080 0.00225 0.15723 0.15951 -2.41941 D22 2.68622 0.00065 0.00392 0.17288 0.17677 2.86299 D23 -0.46221 0.00050 0.00353 0.16290 0.16645 -0.29576 D24 -1.53640 0.00103 0.00198 0.17128 0.17323 -1.36316 D25 1.59835 0.00088 0.00158 0.16130 0.16292 1.76127 D26 0.01576 0.00022 0.00091 0.00996 0.01091 0.02667 D27 -3.12709 0.00028 0.00083 0.01231 0.01319 -3.11390 D28 -3.13284 0.00006 0.00050 -0.00035 0.00011 -3.13273 D29 0.00750 0.00013 0.00043 0.00200 0.00238 0.00988 Item Value Threshold Converged? Maximum Force 0.005055 0.000450 NO RMS Force 0.001812 0.000300 NO Maximum Displacement 0.387676 0.001800 NO RMS Displacement 0.124170 0.001200 NO Predicted change in Energy=-1.568865D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.907281 0.917588 -0.086759 2 1 0 -7.750396 1.021539 0.574059 3 6 0 -6.552974 1.922557 -0.858197 4 1 0 -7.080526 2.857287 -0.851344 5 1 0 -5.724677 1.848905 -1.539951 6 6 0 -6.186251 -0.410410 -0.031826 7 1 0 -6.904219 -1.221649 0.042262 8 1 0 -5.613625 -0.557975 -0.942268 9 6 0 -5.235338 -0.479160 1.189345 10 1 0 -5.805090 -0.309254 2.097413 11 1 0 -4.510413 0.325393 1.103106 12 6 0 -4.515046 -1.807986 1.280792 13 1 0 -4.143085 -2.199905 0.348808 14 6 0 -4.309617 -2.475335 2.394981 15 1 0 -4.671279 -2.122543 3.343969 16 1 0 -3.770087 -3.403086 2.407191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076257 0.000000 3 C 1.315528 2.072923 0.000000 4 H 2.092137 2.418775 1.073349 0.000000 5 H 2.092288 3.042550 1.075309 1.824648 0.000000 6 C 1.512111 2.205476 2.502021 3.485568 2.755358 7 H 2.143126 2.455751 3.289412 4.179394 3.650071 8 H 2.140731 3.059396 2.653768 3.718075 2.482465 9 C 2.524824 2.992689 3.420064 4.324466 3.620551 10 H 2.736890 2.806391 3.778351 4.510974 4.230192 11 H 2.740702 3.355891 3.251107 4.103151 3.283485 12 C 3.875788 4.355821 4.758716 5.735196 4.774165 13 H 4.189184 4.841605 4.925355 5.970270 4.739378 14 C 4.941539 5.232862 5.912467 6.830331 6.015408 15 H 5.100195 5.199867 6.128769 6.942898 6.382376 16 H 5.893216 6.227403 6.838838 7.795469 6.854471 6 7 8 9 10 6 C 0.000000 7 H 1.085852 0.000000 8 H 1.085624 1.753680 0.000000 9 C 1.549265 2.156908 2.166353 0.000000 10 H 2.165450 2.502837 3.055843 1.085390 0.000000 11 H 2.153581 3.041223 2.486156 1.086398 1.751460 12 C 2.543445 2.754251 2.776940 1.514253 2.139459 13 H 2.742572 2.945305 2.554467 2.204651 3.065036 14 C 3.697981 3.720077 4.063734 2.509030 2.648942 15 H 4.077074 4.086429 4.659154 2.767901 2.475369 16 H 4.554423 4.491586 4.765729 3.489908 3.716047 11 12 13 14 15 11 H 0.000000 12 C 2.140771 0.000000 13 H 2.661020 1.077288 0.000000 14 C 3.090847 1.314904 2.071332 0.000000 15 H 3.322610 2.092858 3.042362 1.075100 0.000000 16 H 4.018741 2.089996 2.413237 1.073296 1.824689 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.915100 -0.352239 0.354047 2 1 0 2.033818 -1.291529 0.865876 3 6 0 2.882069 0.100862 -0.414252 4 1 0 3.798209 -0.440859 -0.553193 5 1 0 2.802891 1.041422 -0.929388 6 6 0 0.593194 0.351056 0.564811 7 1 0 0.290903 0.272747 1.604793 8 1 0 0.693935 1.405836 0.328443 9 6 0 -0.516583 -0.269514 -0.320348 10 1 0 -0.601154 -1.328765 -0.099198 11 1 0 -0.216068 -0.175793 -1.360140 12 6 0 -1.857533 0.402877 -0.113691 13 1 0 -1.832375 1.477544 -0.042925 14 6 0 -3.009287 -0.226941 -0.037775 15 1 0 -3.076334 -1.298375 -0.095851 16 1 0 -3.935591 0.301162 0.084831 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4641938 1.3565593 1.3483592 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 212.9328287782 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= 9.19D-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\pw1413\Desktop\Y3Comp lab- Transition states- Files\anti_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.958685 -0.284446 0.003649 0.001012 Ang= -33.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722463. 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) = -231.691145100 A.U. after 12 cycles NFock= 12 Conv=0.38D-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 -0.000199462 -0.001862412 -0.000212080 2 1 0.000681279 0.000461958 0.000896050 3 6 -0.000373203 0.000451079 -0.001471207 4 1 0.000126642 0.000090846 0.000238551 5 1 -0.000072619 0.000079620 0.000368065 6 6 -0.000719363 -0.000275562 -0.000608025 7 1 0.000128716 0.000490743 -0.000602871 8 1 0.000088867 0.000222762 0.000621552 9 6 -0.000239867 -0.001349619 0.001663284 10 1 0.000952737 0.000529198 0.000080763 11 1 -0.000146166 -0.000363724 -0.000644233 12 6 -0.000367477 0.002573387 -0.001695665 13 1 0.000916955 0.000503524 0.000303998 14 6 -0.000778347 -0.001322597 0.001341193 15 1 0.000245809 0.000021843 -0.000276633 16 1 -0.000244502 -0.000251048 -0.000002743 ------------------------------------------------------------------- Cartesian Forces: Max 0.002573387 RMS 0.000809309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001565919 RMS 0.000459454 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.81D-03 DEPred=-1.57D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.41D-01 DXNew= 8.4853D-01 1.6226D+00 Trust test= 1.15D+00 RLast= 5.41D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00142 0.00237 0.00238 0.01263 0.01305 Eigenvalues --- 0.02681 0.02682 0.02698 0.02750 0.03978 Eigenvalues --- 0.04107 0.05355 0.05411 0.08986 0.09215 Eigenvalues --- 0.12631 0.12838 0.15847 0.15998 0.15999 Eigenvalues --- 0.16000 0.16004 0.16236 0.20785 0.21996 Eigenvalues --- 0.22038 0.22923 0.27309 0.28532 0.29595 Eigenvalues --- 0.37150 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37328 0.37500 Eigenvalues --- 0.53971 0.61229 RFO step: Lambda=-1.16004855D-03 EMin= 1.41788324D-03 Quartic linear search produced a step of 0.76190. Iteration 1 RMS(Cart)= 0.15782966 RMS(Int)= 0.03122578 Iteration 2 RMS(Cart)= 0.05305427 RMS(Int)= 0.00130225 Iteration 3 RMS(Cart)= 0.00191594 RMS(Int)= 0.00003873 Iteration 4 RMS(Cart)= 0.00000194 RMS(Int)= 0.00003871 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03383 0.00006 0.00368 -0.00156 0.00212 2.03595 R2 2.48599 0.00090 0.00220 -0.00070 0.00150 2.48749 R3 2.85748 -0.00076 -0.01383 0.00259 -0.01125 2.84623 R4 2.02834 0.00002 0.00081 -0.00022 0.00058 2.02892 R5 2.03204 -0.00029 0.00292 -0.00263 0.00029 2.03233 R6 2.05196 -0.00049 0.00276 -0.00283 -0.00007 2.05189 R7 2.05153 -0.00050 0.00421 -0.00373 0.00048 2.05201 R8 2.92769 0.00080 -0.00633 0.00839 0.00206 2.92975 R9 2.05109 -0.00035 0.00442 -0.00322 0.00119 2.05228 R10 2.05299 -0.00032 0.00381 -0.00268 0.00112 2.05412 R11 2.86152 -0.00147 -0.01567 -0.00006 -0.01573 2.84580 R12 2.03578 -0.00013 0.00467 -0.00287 0.00181 2.03759 R13 2.48481 0.00157 0.00094 0.00190 0.00284 2.48764 R14 2.03164 -0.00032 0.00317 -0.00289 0.00028 2.03193 R15 2.02824 0.00009 0.00044 0.00030 0.00073 2.02897 A1 2.09123 -0.00026 0.00360 -0.00431 -0.00085 2.09038 A2 2.02202 -0.00021 -0.01839 0.00733 -0.01120 2.01081 A3 2.16977 0.00046 0.01504 -0.00369 0.01121 2.18097 A4 2.12840 -0.00006 0.00774 -0.00411 0.00355 2.13195 A5 2.12577 0.00001 0.01227 -0.00620 0.00600 2.13177 A6 2.02895 0.00005 -0.02007 0.01063 -0.00951 2.01944 A7 1.92125 -0.00024 0.00337 -0.00659 -0.00323 1.91802 A8 1.91816 0.00009 0.01445 -0.00607 0.00838 1.92654 A9 1.93937 0.00001 -0.00505 0.00373 -0.00132 1.93805 A10 1.88014 -0.00002 -0.00859 0.00426 -0.00438 1.87576 A11 1.89537 0.00013 0.00064 -0.00018 0.00046 1.89583 A12 1.90843 0.00002 -0.00511 0.00501 -0.00011 1.90832 A13 1.90743 0.00034 -0.00248 0.00605 0.00356 1.91099 A14 1.89034 0.00024 -0.00143 0.00066 -0.00079 1.88955 A15 1.95898 -0.00076 -0.00336 -0.00214 -0.00551 1.95347 A16 1.87628 -0.00020 -0.01066 0.00418 -0.00651 1.86977 A17 1.91404 0.00029 0.01532 -0.00515 0.01017 1.92421 A18 1.91481 0.00010 0.00207 -0.00321 -0.00116 1.91365 A19 2.01667 0.00000 -0.01680 0.00813 -0.00876 2.00791 A20 2.17836 0.00016 0.01284 -0.00410 0.00866 2.18701 A21 2.08803 -0.00016 0.00387 -0.00357 0.00021 2.08825 A22 2.12805 -0.00009 0.01362 -0.00794 0.00567 2.13372 A23 2.12572 0.00009 0.00593 -0.00181 0.00411 2.12983 A24 2.02941 0.00000 -0.01955 0.00976 -0.00980 2.01962 D1 0.00225 0.00009 -0.00436 -0.00084 -0.00519 -0.00295 D2 -3.12651 -0.00036 0.00548 -0.03149 -0.02600 3.13067 D3 -3.11822 0.00039 -0.01483 0.03951 0.02467 -3.09355 D4 0.03620 -0.00006 -0.00499 0.00886 0.00386 0.04006 D5 0.71644 0.00069 0.09919 0.12386 0.22304 0.93948 D6 2.78455 0.00058 0.09944 0.12135 0.22081 3.00536 D7 -1.38393 0.00068 0.09942 0.12602 0.22545 -1.15848 D8 -2.44552 0.00040 0.10967 0.08484 0.19449 -2.25103 D9 -0.37741 0.00029 0.10992 0.08233 0.19226 -0.18515 D10 1.73730 0.00039 0.10990 0.08700 0.19690 1.93420 D11 0.99910 -0.00014 -0.02197 0.00347 -0.01849 0.98061 D12 -1.04006 -0.00022 -0.00702 -0.00520 -0.01222 -1.05228 D13 3.12652 -0.00004 -0.00650 -0.00026 -0.00676 3.11975 D14 -1.11652 0.00006 -0.02341 0.00944 -0.01395 -1.13048 D15 3.12751 -0.00002 -0.00846 0.00077 -0.00769 3.11982 D16 1.01090 0.00017 -0.00794 0.00571 -0.00223 1.00867 D17 3.11951 0.00000 -0.01054 0.00163 -0.00891 3.11060 D18 1.08035 -0.00009 0.00440 -0.00704 -0.00265 1.07771 D19 -1.03626 0.00010 0.00493 -0.00210 0.00281 -1.03345 D20 0.73934 0.00051 0.12939 0.14820 0.27758 1.01693 D21 -2.41941 0.00074 0.12153 0.17925 0.30077 -2.11864 D22 2.86299 0.00064 0.13468 0.15085 0.28553 -3.13466 D23 -0.29576 0.00087 0.12682 0.18190 0.30872 0.01296 D24 -1.36316 0.00063 0.13199 0.15097 0.28296 -1.08021 D25 1.76127 0.00086 0.12413 0.18201 0.30614 2.06741 D26 0.02667 -0.00028 0.00831 -0.02713 -0.01882 0.00785 D27 -3.11390 -0.00041 0.01005 -0.03541 -0.02535 -3.13926 D28 -3.13273 -0.00004 0.00008 0.00520 0.00528 -3.12746 D29 0.00988 -0.00017 0.00182 -0.00307 -0.00126 0.00862 Item Value Threshold Converged? Maximum Force 0.001566 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.670306 0.001800 NO RMS Displacement 0.200889 0.001200 NO Predicted change in Energy=-1.403788D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.851885 0.935969 -0.033723 2 1 0 -7.532120 1.115167 0.782310 3 6 0 -6.674736 1.862007 -0.952299 4 1 0 -7.191053 2.802882 -0.922119 5 1 0 -5.998062 1.727497 -1.777307 6 6 0 -6.119220 -0.378932 0.018745 7 1 0 -6.829674 -1.194090 0.117547 8 1 0 -5.564365 -0.539665 -0.900730 9 6 0 -5.142889 -0.424522 1.222199 10 1 0 -5.690287 -0.232823 2.140376 11 1 0 -4.421070 0.379846 1.105910 12 6 0 -4.421313 -1.743318 1.311244 13 1 0 -3.845051 -2.008117 0.439226 14 6 0 -4.455128 -2.560973 2.342368 15 1 0 -5.025990 -2.344892 3.227574 16 1 0 -3.917063 -3.490070 2.350261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077378 0.000000 3 C 1.316324 2.074066 0.000000 4 H 2.095148 2.422764 1.073657 0.000000 5 H 2.096572 3.046297 1.075462 1.819623 0.000000 6 C 1.506160 2.193548 2.504662 3.486831 2.770834 7 H 2.135540 2.503600 3.241652 4.145755 3.580184 8 H 2.141706 3.072972 2.646434 3.717418 2.469110 9 C 2.519711 2.876208 3.507594 4.382831 3.789398 10 H 2.728020 2.655893 3.862912 4.565816 4.391562 11 H 2.741696 3.213106 3.392939 4.202000 3.551901 12 C 3.859430 4.257679 4.816629 5.772981 4.906306 13 H 4.234663 4.844284 4.992126 6.016203 4.848018 14 C 4.859924 5.041395 5.945103 6.849314 6.143561 15 H 4.973329 4.922602 6.155299 6.957516 6.525190 16 H 5.821201 6.060966 6.867051 7.812088 6.970679 6 7 8 9 10 6 C 0.000000 7 H 1.085813 0.000000 8 H 1.085879 1.751047 0.000000 9 C 1.550356 2.158179 2.167424 0.000000 10 H 2.169482 2.512782 3.059140 1.086022 0.000000 11 H 2.154388 3.042287 2.485805 1.086993 1.748256 12 C 2.532784 2.743495 2.765534 1.505930 2.139942 13 H 2.828938 3.110319 2.628283 2.192077 3.074163 14 C 3.595793 3.529400 3.979168 2.508429 2.643237 15 H 3.918767 3.774902 4.537795 2.779032 2.466602 16 H 4.468181 4.328953 4.689076 3.488948 3.714570 11 12 13 14 15 11 H 0.000000 12 C 2.133071 0.000000 13 H 2.545316 1.078244 0.000000 14 C 3.190362 1.316404 2.073595 0.000000 15 H 3.505936 2.097581 3.046788 1.075250 0.000000 16 H 4.096179 2.094031 2.419385 1.073684 1.819568 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.874792 -0.439460 0.221863 2 1 0 1.889498 -1.511592 0.327030 3 6 0 2.944631 0.188851 -0.217887 4 1 0 3.846767 -0.332081 -0.477729 5 1 0 2.968729 1.256291 -0.346769 6 6 0 0.560145 0.219196 0.548037 7 1 0 0.234306 -0.077651 1.540358 8 1 0 0.668684 1.299635 0.550122 9 6 0 -0.533592 -0.184947 -0.473732 10 1 0 -0.622244 -1.267008 -0.500678 11 1 0 -0.211689 0.134611 -1.461566 12 6 0 -1.864992 0.439152 -0.148616 13 1 0 -1.866432 1.516654 -0.108636 14 6 0 -2.978403 -0.222684 0.086350 15 1 0 -3.021707 -1.296939 0.070117 16 1 0 -3.901399 0.277427 0.311660 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0172234 1.3604566 1.3437944 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 213.0861428374 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= 9.14D-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\pw1413\Desktop\Y3Comp lab- Transition states- Files\anti_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995031 -0.099516 0.002596 0.001457 Ang= -11.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722266. 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) = -231.692326566 A.U. after 12 cycles NFock= 12 Conv=0.92D-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 0.001017366 0.002484134 0.000857153 2 1 -0.000322024 0.000182574 -0.000741386 3 6 0.000551858 0.000827790 -0.000867460 4 1 -0.000996143 -0.000690635 0.000399879 5 1 -0.000137403 -0.000973966 0.000673400 6 6 -0.000404007 -0.002669148 -0.001868296 7 1 0.000218014 -0.000105289 0.000406761 8 1 -0.000378784 0.000792677 0.000424495 9 6 -0.000203488 0.002649324 0.002536270 10 1 0.000212255 -0.000943037 -0.000476004 11 1 -0.000395240 -0.000445951 -0.000621128 12 6 0.001119444 -0.001631529 -0.000881223 13 1 0.000313332 -0.000067048 0.001111658 14 6 -0.001055355 -0.000854294 0.000508071 15 1 0.000347527 0.001236482 -0.000561837 16 1 0.000112647 0.000207916 -0.000900353 ------------------------------------------------------------------- Cartesian Forces: Max 0.002669148 RMS 0.001038152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001531041 RMS 0.000615427 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.18D-03 DEPred=-1.40D-03 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 8.86D-01 DXNew= 1.4270D+00 2.6591D+00 Trust test= 8.42D-01 RLast= 8.86D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00166 0.00237 0.00244 0.01269 0.01440 Eigenvalues --- 0.02681 0.02689 0.02697 0.02870 0.04014 Eigenvalues --- 0.04121 0.05366 0.05442 0.08973 0.09193 Eigenvalues --- 0.12657 0.12853 0.15962 0.15997 0.16000 Eigenvalues --- 0.16003 0.16007 0.16571 0.20937 0.21986 Eigenvalues --- 0.22079 0.22894 0.27601 0.28526 0.29583 Eigenvalues --- 0.37146 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37284 0.37467 Eigenvalues --- 0.53986 0.61670 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.61097137D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13455 -0.13455 Iteration 1 RMS(Cart)= 0.09174359 RMS(Int)= 0.00342110 Iteration 2 RMS(Cart)= 0.00502933 RMS(Int)= 0.00011713 Iteration 3 RMS(Cart)= 0.00001042 RMS(Int)= 0.00011680 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03595 -0.00033 0.00028 -0.00070 -0.00041 2.03553 R2 2.48749 -0.00081 0.00020 -0.00144 -0.00124 2.48625 R3 2.84623 0.00153 -0.00151 0.00496 0.00344 2.84967 R4 2.02892 -0.00011 0.00008 -0.00029 -0.00021 2.02871 R5 2.03233 -0.00048 0.00004 -0.00123 -0.00119 2.03114 R6 2.05189 -0.00003 -0.00001 0.00013 0.00012 2.05201 R7 2.05201 -0.00067 0.00006 -0.00171 -0.00164 2.05037 R8 2.92975 0.00083 0.00028 0.00279 0.00307 2.93282 R9 2.05228 -0.00068 0.00016 -0.00171 -0.00155 2.05074 R10 2.05412 -0.00053 0.00015 -0.00130 -0.00115 2.05297 R11 2.84580 0.00133 -0.00212 0.00400 0.00189 2.84768 R12 2.03759 -0.00072 0.00024 -0.00180 -0.00155 2.03603 R13 2.48764 -0.00110 0.00038 -0.00216 -0.00177 2.48587 R14 2.03193 -0.00040 0.00004 -0.00095 -0.00092 2.03101 R15 2.02897 -0.00013 0.00010 -0.00036 -0.00027 2.02870 A1 2.09038 -0.00031 -0.00011 -0.00118 -0.00183 2.08855 A2 2.01081 0.00077 -0.00151 0.00424 0.00220 2.01301 A3 2.18097 -0.00043 0.00151 -0.00038 0.00060 2.18157 A4 2.13195 -0.00060 0.00048 -0.00354 -0.00320 2.12875 A5 2.13177 -0.00080 0.00081 -0.00456 -0.00389 2.12788 A6 2.01944 0.00141 -0.00128 0.00831 0.00689 2.02633 A7 1.91802 0.00030 -0.00043 0.00499 0.00456 1.92258 A8 1.92654 -0.00074 0.00113 -0.00686 -0.00573 1.92081 A9 1.93805 0.00053 -0.00018 0.00166 0.00148 1.93952 A10 1.87576 0.00030 -0.00059 0.00312 0.00254 1.87830 A11 1.89583 -0.00061 0.00006 -0.00343 -0.00337 1.89245 A12 1.90832 0.00021 -0.00001 0.00060 0.00059 1.90891 A13 1.91099 0.00023 0.00048 -0.00112 -0.00066 1.91032 A14 1.88955 -0.00004 -0.00011 0.00011 0.00000 1.88955 A15 1.95347 -0.00069 -0.00074 -0.00587 -0.00663 1.94684 A16 1.86977 0.00031 -0.00088 0.00759 0.00672 1.87649 A17 1.92421 -0.00016 0.00137 -0.00399 -0.00264 1.92157 A18 1.91365 0.00040 -0.00016 0.00396 0.00380 1.91745 A19 2.00791 0.00128 -0.00118 0.00643 0.00524 2.01315 A20 2.18701 -0.00127 0.00116 -0.00548 -0.00433 2.18268 A21 2.08825 -0.00001 0.00003 -0.00096 -0.00095 2.08730 A22 2.13372 -0.00100 0.00076 -0.00589 -0.00516 2.12856 A23 2.12983 -0.00042 0.00055 -0.00244 -0.00192 2.12791 A24 2.01962 0.00142 -0.00132 0.00840 0.00705 2.02667 D1 -0.00295 -0.00030 -0.00070 0.00419 0.00344 0.00050 D2 3.13067 0.00048 -0.00350 0.03830 0.03475 -3.11777 D3 -3.09355 -0.00106 0.00332 -0.06270 -0.05934 3.13030 D4 0.04006 -0.00028 0.00052 -0.02859 -0.02803 0.01203 D5 0.93948 -0.00038 0.03001 0.00634 0.03633 0.97581 D6 3.00536 -0.00028 0.02971 0.00907 0.03874 3.04410 D7 -1.15848 -0.00016 0.03033 0.00629 0.03660 -1.12188 D8 -2.25103 0.00032 0.02617 0.07038 0.09658 -2.15444 D9 -0.18515 0.00043 0.02587 0.07310 0.09900 -0.08615 D10 1.93420 0.00054 0.02649 0.07033 0.09685 2.03105 D11 0.98061 0.00063 -0.00249 0.03424 0.03174 1.01235 D12 -1.05228 0.00016 -0.00164 0.02573 0.02409 -1.02819 D13 3.11975 0.00012 -0.00091 0.02440 0.02349 -3.13994 D14 -1.13048 0.00032 -0.00188 0.02925 0.02737 -1.10310 D15 3.11982 -0.00015 -0.00103 0.02075 0.01971 3.13954 D16 1.00867 -0.00019 -0.00030 0.01942 0.01912 1.02778 D17 3.11060 0.00019 -0.00120 0.02712 0.02592 3.13651 D18 1.07771 -0.00028 -0.00036 0.01861 0.01826 1.09597 D19 -1.03345 -0.00032 0.00038 0.01728 0.01766 -1.01578 D20 1.01693 0.00020 0.03735 0.09472 0.13206 1.14899 D21 -2.11864 0.00024 0.04047 0.09697 0.13743 -1.98121 D22 -3.13466 -0.00010 0.03842 0.08643 0.12486 -3.00981 D23 0.01296 -0.00006 0.04154 0.08868 0.13023 0.14318 D24 -1.08021 0.00042 0.03807 0.09572 0.13379 -0.94641 D25 2.06741 0.00047 0.04119 0.09797 0.13917 2.20658 D26 0.00785 -0.00056 -0.00253 -0.02326 -0.02579 -0.01794 D27 -3.13926 -0.00017 -0.00341 -0.00659 -0.01000 3.13393 D28 -3.12746 -0.00052 0.00071 -0.02094 -0.02023 3.13550 D29 0.00862 -0.00013 -0.00017 -0.00427 -0.00444 0.00418 Item Value Threshold Converged? Maximum Force 0.001531 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.260004 0.001800 NO RMS Displacement 0.091819 0.001200 NO Predicted change in Energy=-2.379047D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.812948 0.966477 -0.004616 2 1 0 -7.454744 1.184651 0.832503 3 6 0 -6.714136 1.830456 -0.991913 4 1 0 -7.256627 2.756850 -0.992962 5 1 0 -6.101645 1.640170 -1.854416 6 6 0 -6.094838 -0.357931 0.060743 7 1 0 -6.810229 -1.165901 0.181287 8 1 0 -5.553542 -0.533659 -0.863035 9 6 0 -5.103363 -0.398362 1.254051 10 1 0 -5.642628 -0.217624 2.178277 11 1 0 -4.387802 0.409556 1.129676 12 6 0 -4.378580 -1.717535 1.326906 13 1 0 -3.713184 -1.924192 0.505091 14 6 0 -4.514843 -2.602330 2.290761 15 1 0 -5.163578 -2.433107 3.130777 16 1 0 -3.977219 -3.531551 2.288452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077159 0.000000 3 C 1.315667 2.072211 0.000000 4 H 2.092633 2.417309 1.073547 0.000000 5 H 2.093221 3.042681 1.074833 1.822926 0.000000 6 C 1.507981 2.196478 2.506123 3.487392 2.767722 7 H 2.140467 2.522811 3.219284 4.118993 3.538391 8 H 2.138549 3.072785 2.636783 3.707401 2.451282 9 C 2.523828 2.865768 3.550574 4.431814 3.848993 10 H 2.745317 2.657301 3.923374 4.637806 4.463710 11 H 2.734614 3.177297 3.454263 4.271480 3.654652 12 C 3.860442 4.257922 4.839420 5.803883 4.935985 13 H 4.268993 4.875589 5.034294 6.059068 4.896601 14 C 4.825601 5.011064 5.938218 6.857188 6.139971 15 H 4.910018 4.860007 6.130153 6.951383 6.505667 16 H 5.790662 6.037841 6.855846 7.814485 6.958681 6 7 8 9 10 6 C 0.000000 7 H 1.085878 0.000000 8 H 1.085010 1.752027 0.000000 9 C 1.551980 2.157157 2.168645 0.000000 10 H 2.169823 2.500098 3.058986 1.085203 0.000000 11 H 2.155372 3.041325 2.493894 1.086384 1.751430 12 C 2.529276 2.744023 2.752806 1.506929 2.138313 13 H 2.884943 3.204924 2.681841 2.195836 3.071592 14 C 3.536481 3.432493 3.912126 2.505713 2.640336 15 H 3.820826 3.607875 4.439652 2.768738 2.458680 16 H 4.418016 4.249987 4.626448 3.486410 3.710504 11 12 13 14 15 11 H 0.000000 12 C 2.136235 0.000000 13 H 2.508306 1.077422 0.000000 14 C 3.230436 1.315465 2.071508 0.000000 15 H 3.561876 2.093374 3.042509 1.074765 0.000000 16 H 4.128397 2.091965 2.415304 1.073544 1.823057 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.866201 -0.452638 0.154335 2 1 0 1.882734 -1.529648 0.147505 3 6 0 2.961191 0.217252 -0.134149 4 1 0 3.881948 -0.277178 -0.379606 5 1 0 2.991248 1.291530 -0.117179 6 6 0 0.542768 0.170133 0.521337 7 1 0 0.211523 -0.197409 1.487939 8 1 0 0.646949 1.247424 0.597736 9 6 0 -0.545921 -0.168399 -0.531655 10 1 0 -0.647584 -1.245774 -0.612859 11 1 0 -0.212819 0.202252 -1.497000 12 6 0 -1.872383 0.451483 -0.175171 13 1 0 -1.898971 1.528355 -0.197022 14 6 0 -2.953707 -0.218376 0.160203 15 1 0 -2.971311 -1.292606 0.189145 16 1 0 -3.872616 0.276326 0.411943 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9692551 1.3631889 1.3460839 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 213.1254963295 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= 9.14D-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\pw1413\Desktop\Y3Comp lab- Transition states- Files\anti_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999667 -0.025810 0.000239 -0.000394 Ang= -2.96 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722238. 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) = -231.692464782 A.U. after 12 cycles NFock= 12 Conv=0.80D-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 -0.002921045 -0.001273260 -0.000683114 2 1 0.000798465 0.000596355 0.000338300 3 6 -0.000546325 0.000084782 -0.001392644 4 1 0.000522340 0.000185153 0.000681642 5 1 0.000546669 0.000021190 0.000486540 6 6 0.001409651 0.000054854 -0.000059809 7 1 -0.000171202 0.000536450 0.000183707 8 1 -0.000089793 0.000146133 0.000049190 9 6 0.000191816 0.001149944 0.000937212 10 1 -0.000131405 -0.000373641 -0.000265512 11 1 -0.000294134 -0.000409754 0.000003108 12 6 0.001344061 -0.000221511 -0.001076602 13 1 -0.000372035 -0.000212308 0.000092694 14 6 0.000065771 -0.000545802 0.001297662 15 1 -0.000183523 0.000247185 -0.000210460 16 1 -0.000169313 0.000014232 -0.000381914 ------------------------------------------------------------------- Cartesian Forces: Max 0.002921045 RMS 0.000734325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001290389 RMS 0.000404785 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.38D-04 DEPred=-2.38D-04 R= 5.81D-01 TightC=F SS= 1.41D+00 RLast= 3.88D-01 DXNew= 2.4000D+00 1.1655D+00 Trust test= 5.81D-01 RLast= 3.88D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00181 0.00238 0.00245 0.01259 0.01719 Eigenvalues --- 0.02627 0.02682 0.02706 0.03595 0.04027 Eigenvalues --- 0.04265 0.05318 0.05389 0.08970 0.09163 Eigenvalues --- 0.12641 0.12827 0.15145 0.15989 0.16000 Eigenvalues --- 0.16002 0.16004 0.16076 0.20692 0.21690 Eigenvalues --- 0.22025 0.23062 0.27265 0.28554 0.29367 Eigenvalues --- 0.36968 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37250 0.37276 0.37421 Eigenvalues --- 0.54021 0.61784 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.53447165D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69597 0.33063 -0.02660 Iteration 1 RMS(Cart)= 0.01381773 RMS(Int)= 0.00012394 Iteration 2 RMS(Cart)= 0.00016952 RMS(Int)= 0.00001320 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03553 -0.00009 0.00018 -0.00052 -0.00034 2.03520 R2 2.48625 0.00040 0.00042 0.00079 0.00121 2.48746 R3 2.84967 0.00045 -0.00135 0.00386 0.00252 2.85219 R4 2.02871 -0.00010 0.00008 -0.00039 -0.00031 2.02840 R5 2.03114 -0.00008 0.00037 -0.00060 -0.00023 2.03091 R6 2.05201 -0.00027 -0.00004 -0.00054 -0.00058 2.05144 R7 2.05037 -0.00011 0.00051 -0.00100 -0.00049 2.04988 R8 2.93282 0.00060 -0.00088 0.00177 0.00089 2.93371 R9 2.05074 -0.00022 0.00050 -0.00126 -0.00076 2.04998 R10 2.05297 -0.00050 0.00038 -0.00166 -0.00128 2.05169 R11 2.84768 0.00094 -0.00099 0.00489 0.00390 2.85158 R12 2.03603 -0.00026 0.00052 -0.00123 -0.00071 2.03532 R13 2.48587 0.00074 0.00062 0.00067 0.00129 2.48716 R14 2.03101 -0.00001 0.00029 -0.00032 -0.00004 2.03097 R15 2.02870 -0.00010 0.00010 -0.00045 -0.00035 2.02835 A1 2.08855 0.00007 0.00053 -0.00057 0.00000 2.08855 A2 2.01301 0.00044 -0.00097 0.00344 0.00251 2.01552 A3 2.18157 -0.00051 0.00012 -0.00276 -0.00261 2.17896 A4 2.12875 -0.00025 0.00107 -0.00272 -0.00168 2.12707 A5 2.12788 -0.00018 0.00134 -0.00270 -0.00140 2.12648 A6 2.02633 0.00046 -0.00235 0.00568 0.00330 2.02963 A7 1.92258 -0.00070 -0.00147 -0.00142 -0.00290 1.91968 A8 1.92081 -0.00039 0.00196 -0.00326 -0.00130 1.91951 A9 1.93952 0.00129 -0.00048 0.00424 0.00376 1.94328 A10 1.87830 0.00031 -0.00089 0.00233 0.00144 1.87974 A11 1.89245 -0.00026 0.00104 -0.00237 -0.00133 1.89113 A12 1.90891 -0.00028 -0.00018 0.00045 0.00027 1.90918 A13 1.91032 -0.00001 0.00030 -0.00200 -0.00170 1.90862 A14 1.88955 0.00009 -0.00002 0.00093 0.00091 1.89046 A15 1.94684 -0.00031 0.00187 -0.00437 -0.00250 1.94434 A16 1.87649 0.00011 -0.00222 0.00543 0.00321 1.87970 A17 1.92157 0.00001 0.00107 -0.00252 -0.00145 1.92012 A18 1.91745 0.00012 -0.00119 0.00294 0.00176 1.91921 A19 2.01315 0.00053 -0.00183 0.00499 0.00315 2.01630 A20 2.18268 -0.00078 0.00155 -0.00565 -0.00411 2.17857 A21 2.08730 0.00025 0.00029 0.00056 0.00085 2.08815 A22 2.12856 -0.00029 0.00172 -0.00369 -0.00197 2.12660 A23 2.12791 -0.00012 0.00069 -0.00186 -0.00116 2.12675 A24 2.02667 0.00041 -0.00240 0.00556 0.00316 2.02984 D1 0.00050 0.00027 -0.00119 -0.00328 -0.00444 -0.00395 D2 -3.11777 -0.00098 -0.01126 -0.01722 -0.02845 3.13697 D3 3.13030 0.00110 0.01870 0.00854 0.02722 -3.12567 D4 0.01203 -0.00014 0.00862 -0.00539 0.00321 0.01524 D5 0.97581 0.00050 -0.00511 0.01315 0.00805 0.98386 D6 3.04410 0.00021 -0.00590 0.01313 0.00725 3.05135 D7 -1.12188 0.00045 -0.00513 0.01431 0.00920 -1.11269 D8 -2.15444 -0.00030 -0.02419 0.00180 -0.02241 -2.17685 D9 -0.08615 -0.00059 -0.02498 0.00178 -0.02321 -0.10936 D10 2.03105 -0.00036 -0.02421 0.00296 -0.02126 2.00978 D11 1.01235 0.00000 -0.01014 0.01620 0.00605 1.01841 D12 -1.02819 -0.00018 -0.00765 0.01028 0.00263 -1.02556 D13 -3.13994 -0.00019 -0.00732 0.00873 0.00141 -3.13854 D14 -1.10310 0.00023 -0.00869 0.01687 0.00817 -1.09493 D15 3.13954 0.00005 -0.00620 0.01096 0.00476 -3.13889 D16 1.02778 0.00003 -0.00587 0.00940 0.00353 1.03131 D17 3.13651 0.00016 -0.00812 0.01517 0.00705 -3.13962 D18 1.09597 -0.00001 -0.00562 0.00926 0.00364 1.09960 D19 -1.01578 -0.00003 -0.00530 0.00770 0.00241 -1.01337 D20 1.14899 -0.00011 -0.03277 0.00854 -0.02422 1.12476 D21 -1.98121 0.00010 -0.03378 0.01806 -0.01572 -1.99693 D22 -3.00981 -0.00032 -0.03036 0.00132 -0.02905 -3.03885 D23 0.14318 -0.00011 -0.03138 0.01083 -0.02055 0.12264 D24 -0.94641 -0.00010 -0.03315 0.00823 -0.02492 -0.97133 D25 2.20658 0.00011 -0.03417 0.01775 -0.01642 2.19016 D26 -0.01794 0.00001 0.00734 -0.01089 -0.00355 -0.02149 D27 3.13393 -0.00038 0.00237 -0.01251 -0.01015 3.12378 D28 3.13550 0.00023 0.00629 -0.00103 0.00526 3.14076 D29 0.00418 -0.00016 0.00132 -0.00265 -0.00133 0.00285 Item Value Threshold Converged? Maximum Force 0.001290 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.042069 0.001800 NO RMS Displacement 0.013840 0.001200 NO Predicted change in Energy=-7.305453D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.826231 0.959495 -0.011499 2 1 0 -7.465193 1.182120 0.826387 3 6 0 -6.710144 1.830321 -0.991728 4 1 0 -7.239522 2.764065 -0.985985 5 1 0 -6.079384 1.645977 -1.842117 6 6 0 -6.099974 -0.361730 0.058776 7 1 0 -6.813057 -1.171167 0.180405 8 1 0 -5.557459 -0.536030 -0.864252 9 6 0 -5.109513 -0.399147 1.253638 10 1 0 -5.652871 -0.226777 2.176591 11 1 0 -4.398346 0.412273 1.132826 12 6 0 -4.379517 -1.718007 1.322670 13 1 0 -3.730326 -1.933250 0.490655 14 6 0 -4.504234 -2.596056 2.295151 15 1 0 -5.141316 -2.417520 3.142104 16 1 0 -3.972817 -3.528601 2.287961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076981 0.000000 3 C 1.316306 2.072633 0.000000 4 H 2.092105 2.416231 1.073383 0.000000 5 H 2.092893 3.042458 1.074711 1.824556 0.000000 6 C 1.509313 2.199210 2.506184 3.487219 2.764907 7 H 2.139327 2.525971 3.223882 4.126547 3.544739 8 H 2.138590 3.074045 2.635252 3.706047 2.447403 9 C 2.528557 2.869177 3.546014 4.422529 3.834955 10 H 2.751682 2.663185 3.922720 4.632979 4.454115 11 H 2.739262 3.176810 3.445141 4.253536 3.632932 12 C 3.864639 4.263618 4.835173 5.796421 4.921566 13 H 4.266704 4.875190 5.024067 6.046461 4.875527 14 C 4.832623 5.019876 5.938218 6.854090 6.131307 15 H 4.918169 4.870355 6.131390 6.949274 6.498803 16 H 5.794177 6.043491 6.853274 7.809464 6.947764 6 7 8 9 10 6 C 0.000000 7 H 1.085573 0.000000 8 H 1.084751 1.752494 0.000000 9 C 1.552452 2.156364 2.169066 0.000000 10 H 2.168699 2.494526 3.058017 1.084801 0.000000 11 H 2.155968 3.040594 2.496225 1.085705 1.752617 12 C 2.529207 2.743342 2.750862 1.508991 2.138780 13 H 2.876009 3.190652 2.669534 2.199494 3.074185 14 C 3.541182 3.439931 3.915969 2.505499 2.635699 15 H 3.827820 3.622123 4.445680 2.764263 2.448113 16 H 4.418498 4.250441 4.626339 3.486457 3.706349 11 12 13 14 15 11 H 0.000000 12 C 2.138805 0.000000 13 H 2.521927 1.077045 0.000000 14 C 3.226803 1.316148 2.072306 0.000000 15 H 3.549216 2.092845 3.042301 1.074746 0.000000 16 H 4.128668 2.091755 2.415420 1.073357 1.824678 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870339 -0.453241 0.167382 2 1 0 1.888622 -1.530029 0.158306 3 6 0 2.958421 0.219442 -0.142842 4 1 0 3.874903 -0.274445 -0.404163 5 1 0 2.978199 1.293952 -0.149101 6 6 0 0.543414 0.170649 0.525229 7 1 0 0.210843 -0.193583 1.492286 8 1 0 0.647623 1.248021 0.596610 9 6 0 -0.544754 -0.173247 -0.527259 10 1 0 -0.649954 -1.250695 -0.596782 11 1 0 -0.210295 0.188837 -1.494620 12 6 0 -1.870995 0.453383 -0.173038 13 1 0 -1.891516 1.530223 -0.177695 14 6 0 -2.956475 -0.216967 0.150395 15 1 0 -2.975879 -1.291425 0.165893 16 1 0 -3.872253 0.279035 0.410064 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9215733 1.3630855 1.3458092 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 213.0711147902 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= 9.20D-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\pw1413\Desktop\Y3Comp lab- Transition states- Files\anti_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001754 -0.000005 -0.000046 Ang= 0.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722238. 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) = -231.692532775 A.U. after 10 cycles NFock= 10 Conv=0.56D-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 0.000102127 -0.000021715 -0.000053844 2 1 -0.000129889 -0.000080888 -0.000102266 3 6 0.000305436 -0.000037503 0.000235883 4 1 -0.000044712 -0.000032121 0.000017049 5 1 -0.000176466 -0.000121004 -0.000048474 6 6 -0.000024032 0.000082826 -0.000237060 7 1 -0.000039215 0.000037567 0.000017628 8 1 -0.000062230 0.000037541 -0.000066479 9 6 0.000237464 0.000274759 0.000200205 10 1 0.000097008 -0.000097701 0.000057562 11 1 -0.000029763 -0.000075201 0.000043548 12 6 -0.000197073 -0.000095602 -0.000145169 13 1 -0.000070290 0.000086365 0.000029486 14 6 -0.000008304 0.000042812 0.000112743 15 1 -0.000010131 -0.000005765 -0.000095968 16 1 0.000050069 0.000005632 0.000035154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305436 RMS 0.000115360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286126 RMS 0.000088217 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.80D-05 DEPred=-7.31D-05 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 8.23D-02 DXNew= 2.4000D+00 2.4704D-01 Trust test= 9.31D-01 RLast= 8.23D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00188 0.00240 0.00244 0.01268 0.01724 Eigenvalues --- 0.02676 0.02692 0.02773 0.03863 0.03989 Eigenvalues --- 0.04311 0.05231 0.05382 0.08979 0.09145 Eigenvalues --- 0.12643 0.12757 0.14731 0.15987 0.16000 Eigenvalues --- 0.16003 0.16029 0.16078 0.20350 0.21361 Eigenvalues --- 0.22045 0.23275 0.27893 0.28565 0.29123 Eigenvalues --- 0.36824 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37245 0.37274 0.37419 Eigenvalues --- 0.53997 0.61834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.43850186D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91332 0.06393 0.00101 0.02174 Iteration 1 RMS(Cart)= 0.00517450 RMS(Int)= 0.00001316 Iteration 2 RMS(Cart)= 0.00001735 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03520 -0.00002 -0.00001 -0.00008 -0.00009 2.03511 R2 2.48746 -0.00027 -0.00011 -0.00023 -0.00034 2.48712 R3 2.85219 -0.00029 -0.00005 -0.00069 -0.00074 2.85145 R4 2.02840 -0.00001 0.00002 -0.00005 -0.00004 2.02837 R5 2.03091 -0.00004 0.00004 -0.00016 -0.00012 2.03079 R6 2.05144 0.00000 0.00005 -0.00012 -0.00007 2.05136 R7 2.04988 0.00002 0.00007 -0.00005 0.00002 2.04990 R8 2.93371 0.00022 -0.00019 0.00091 0.00072 2.93443 R9 2.04998 -0.00002 0.00008 -0.00016 -0.00009 2.04989 R10 2.05169 -0.00008 0.00011 -0.00039 -0.00028 2.05140 R11 2.85158 -0.00015 -0.00004 -0.00012 -0.00016 2.85142 R12 2.03532 -0.00008 0.00006 -0.00030 -0.00024 2.03508 R13 2.48716 0.00001 -0.00013 0.00029 0.00016 2.48732 R14 2.03097 -0.00007 0.00002 -0.00020 -0.00018 2.03080 R15 2.02835 0.00002 0.00002 0.00001 0.00003 2.02838 A1 2.08855 0.00006 0.00006 0.00022 0.00029 2.08884 A2 2.01552 0.00007 -0.00002 0.00057 0.00055 2.01607 A3 2.17896 -0.00013 -0.00003 -0.00082 -0.00084 2.17812 A4 2.12707 -0.00003 0.00014 -0.00039 -0.00025 2.12682 A5 2.12648 -0.00003 0.00008 -0.00034 -0.00026 2.12622 A6 2.02963 0.00006 -0.00024 0.00073 0.00050 2.03013 A7 1.91968 -0.00005 0.00022 -0.00117 -0.00095 1.91873 A8 1.91951 -0.00005 0.00006 -0.00042 -0.00036 1.91915 A9 1.94328 0.00003 -0.00033 0.00062 0.00029 1.94357 A10 1.87974 0.00001 -0.00009 0.00029 0.00020 1.87994 A11 1.89113 0.00001 0.00018 -0.00013 0.00006 1.89118 A12 1.90918 0.00006 -0.00003 0.00081 0.00077 1.90995 A13 1.90862 0.00017 0.00008 0.00085 0.00093 1.90955 A14 1.89046 0.00008 -0.00006 0.00084 0.00078 1.89124 A15 1.94434 -0.00023 0.00049 -0.00152 -0.00104 1.94330 A16 1.87970 -0.00004 -0.00029 0.00060 0.00031 1.88001 A17 1.92012 -0.00005 -0.00004 -0.00115 -0.00118 1.91894 A18 1.91921 0.00007 -0.00021 0.00049 0.00027 1.91949 A19 2.01630 -0.00006 -0.00020 0.00005 -0.00014 2.01616 A20 2.17857 -0.00005 0.00027 -0.00072 -0.00045 2.17812 A21 2.08815 0.00011 -0.00006 0.00069 0.00064 2.08878 A22 2.12660 -0.00005 0.00016 -0.00055 -0.00039 2.12621 A23 2.12675 0.00003 0.00006 0.00007 0.00012 2.12687 A24 2.02984 0.00002 -0.00022 0.00049 0.00027 2.03010 D1 -0.00395 -0.00001 0.00042 -0.00001 0.00041 -0.00354 D2 3.13697 0.00021 0.00224 0.00345 0.00569 -3.14052 D3 -3.12567 -0.00006 -0.00155 0.00145 -0.00009 -3.12576 D4 0.01524 0.00016 0.00028 0.00492 0.00520 0.02044 D5 0.98386 -0.00003 -0.00637 -0.00180 -0.00817 0.97569 D6 3.05135 -0.00008 -0.00631 -0.00241 -0.00873 3.04262 D7 -1.11269 -0.00002 -0.00653 -0.00127 -0.00780 -1.12049 D8 -2.17685 0.00002 -0.00448 -0.00321 -0.00769 -2.18455 D9 -0.10936 -0.00003 -0.00442 -0.00383 -0.00825 -0.11761 D10 2.00978 0.00003 -0.00464 -0.00268 -0.00732 2.00246 D11 1.01841 0.00005 -0.00085 -0.00192 -0.00276 1.01565 D12 -1.02556 -0.00005 -0.00051 -0.00358 -0.00409 -1.02965 D13 -3.13854 -0.00005 -0.00051 -0.00379 -0.00430 3.14035 D14 -1.09493 0.00009 -0.00103 -0.00077 -0.00180 -1.09673 D15 -3.13889 -0.00001 -0.00069 -0.00243 -0.00313 3.14117 D16 1.03131 -0.00001 -0.00069 -0.00264 -0.00334 1.02798 D17 -3.13962 0.00004 -0.00101 -0.00149 -0.00250 3.14107 D18 1.09960 -0.00006 -0.00067 -0.00315 -0.00383 1.09578 D19 -1.01337 -0.00006 -0.00067 -0.00336 -0.00404 -1.01741 D20 1.12476 0.00001 -0.00694 0.00358 -0.00336 1.12140 D21 -1.99693 -0.00004 -0.00830 0.00208 -0.00623 -2.00316 D22 -3.03885 0.00004 -0.00653 0.00285 -0.00368 -3.04254 D23 0.12264 -0.00001 -0.00790 0.00135 -0.00655 0.11609 D24 -0.97133 0.00001 -0.00704 0.00318 -0.00385 -0.97518 D25 2.19016 -0.00004 -0.00840 0.00168 -0.00672 2.18344 D26 -0.02149 0.00007 0.00130 0.00244 0.00374 -0.01775 D27 3.12378 0.00007 0.00166 0.00136 0.00302 3.12680 D28 3.14076 0.00003 -0.00011 0.00089 0.00078 3.14154 D29 0.00285 0.00003 0.00024 -0.00019 0.00005 0.00290 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.015848 0.001800 NO RMS Displacement 0.005175 0.001200 NO Predicted change in Energy=-2.960218D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.828425 0.957506 -0.012085 2 1 0 -7.473580 1.175182 0.822290 3 6 0 -6.707389 1.832324 -0.987911 4 1 0 -7.238604 2.765001 -0.981774 5 1 0 -6.074265 1.650199 -1.836942 6 6 0 -6.099942 -0.362129 0.056630 7 1 0 -6.812261 -1.172252 0.177835 8 1 0 -5.558118 -0.534527 -0.867172 9 6 0 -5.108885 -0.399479 1.251492 10 1 0 -5.650991 -0.226520 2.175018 11 1 0 -4.396257 0.410372 1.130114 12 6 0 -4.381871 -1.719869 1.320902 13 1 0 -3.736377 -1.938446 0.487048 14 6 0 -4.503202 -2.593700 2.297716 15 1 0 -5.137380 -2.411094 3.145860 16 1 0 -3.972358 -3.526602 2.292559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076935 0.000000 3 C 1.316128 2.072610 0.000000 4 H 2.091789 2.416068 1.073365 0.000000 5 H 2.092531 3.042242 1.074649 1.824769 0.000000 6 C 1.508922 2.199191 2.505131 3.486226 2.763284 7 H 2.138270 2.522520 3.224506 4.126550 3.545446 8 H 2.137993 3.073496 2.633892 3.704598 2.445380 9 C 2.528805 2.873248 3.542752 4.420081 3.830348 10 H 2.751669 2.667671 3.919047 4.629799 4.449388 11 H 2.742155 3.185845 3.442283 4.252444 3.627162 12 C 3.864041 4.264809 4.832880 5.794591 4.918692 13 H 4.265727 4.875833 5.022064 6.045282 4.872886 14 C 4.832484 5.020408 5.936621 6.852237 6.129789 15 H 4.917287 4.870132 6.128588 6.945823 6.496165 16 H 5.794456 6.043758 6.852734 7.808577 6.947665 6 7 8 9 10 6 C 0.000000 7 H 1.085536 0.000000 8 H 1.084760 1.752600 0.000000 9 C 1.552831 2.156711 2.169974 0.000000 10 H 2.169680 2.496336 3.059152 1.084755 0.000000 11 H 2.156773 3.041153 2.496379 1.085556 1.752659 12 C 2.528558 2.741036 2.752501 1.508905 2.137819 13 H 2.873408 3.184921 2.669015 2.199220 3.073383 14 C 3.542873 3.441825 3.920403 2.505203 2.633632 15 H 3.829898 3.626172 4.450050 2.763338 2.445137 16 H 4.420394 4.252066 4.631528 3.486317 3.704345 11 12 13 14 15 11 H 0.000000 12 C 2.138816 0.000000 13 H 2.523078 1.076917 0.000000 14 C 3.224776 1.316233 2.072654 0.000000 15 H 3.545866 2.092620 3.042282 1.074651 0.000000 16 H 4.126831 2.091914 2.416153 1.073372 1.824762 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870180 -0.453891 0.169817 2 1 0 1.889488 -1.530650 0.167848 3 6 0 2.956677 0.218001 -0.146854 4 1 0 3.873039 -0.276680 -0.407013 5 1 0 2.976270 1.292439 -0.155116 6 6 0 0.544170 0.171689 0.526458 7 1 0 0.210922 -0.192998 1.493069 8 1 0 0.650430 1.248803 0.598837 9 6 0 -0.544134 -0.170434 -0.527026 10 1 0 -0.649714 -1.247605 -0.599490 11 1 0 -0.211134 0.194622 -1.493606 12 6 0 -1.870392 0.453872 -0.169149 13 1 0 -1.890778 1.530594 -0.166995 14 6 0 -2.956544 -0.219154 0.146728 15 1 0 -2.974856 -1.293611 0.155687 16 1 0 -3.873409 0.274582 0.406941 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9119723 1.3636750 1.3463884 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 213.0903821312 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= 9.19D-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\pw1413\Desktop\Y3Comp lab- Transition states- Files\anti_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000733 -0.000022 -0.000004 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692534991 A.U. after 9 cycles NFock= 9 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 0.000142151 0.000038546 0.000030741 2 1 0.000003040 -0.000006679 -0.000000389 3 6 -0.000114190 -0.000015284 -0.000042015 4 1 0.000008861 0.000018829 -0.000019349 5 1 0.000044426 0.000034893 0.000027391 6 6 -0.000166123 0.000050767 -0.000031151 7 1 0.000040460 -0.000069950 0.000032650 8 1 0.000037730 -0.000011771 0.000030431 9 6 -0.000029453 -0.000087515 -0.000026499 10 1 -0.000017710 0.000031352 -0.000011856 11 1 -0.000008136 0.000000110 -0.000022641 12 6 0.000066366 -0.000015767 0.000159924 13 1 -0.000004142 -0.000000081 -0.000014021 14 6 -0.000015046 0.000036486 -0.000134791 15 1 0.000026478 0.000007894 0.000014887 16 1 -0.000014712 -0.000011830 0.000006687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166123 RMS 0.000055247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105329 RMS 0.000029418 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.22D-06 DEPred=-2.96D-06 R= 7.49D-01 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 2.4000D+00 8.2060D-02 Trust test= 7.49D-01 RLast= 2.74D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00182 0.00232 0.00245 0.01305 0.01738 Eigenvalues --- 0.02677 0.02690 0.02951 0.03951 0.04270 Eigenvalues --- 0.04339 0.05237 0.05383 0.08968 0.09761 Eigenvalues --- 0.12671 0.12762 0.14959 0.15908 0.15991 Eigenvalues --- 0.16000 0.16016 0.16083 0.20712 0.21356 Eigenvalues --- 0.22117 0.23280 0.28038 0.28481 0.29067 Eigenvalues --- 0.36744 0.37194 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37259 0.37297 0.37407 Eigenvalues --- 0.54658 0.61573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.61009865D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74106 0.23933 0.01887 -0.00604 0.00677 Iteration 1 RMS(Cart)= 0.00097581 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03511 0.00000 0.00002 -0.00002 0.00000 2.03511 R2 2.48712 0.00005 0.00005 -0.00003 0.00002 2.48715 R3 2.85145 0.00002 0.00022 -0.00025 -0.00004 2.85141 R4 2.02837 0.00001 0.00001 0.00002 0.00003 2.02839 R5 2.03079 0.00000 0.00003 -0.00004 0.00000 2.03079 R6 2.05136 0.00003 0.00003 0.00004 0.00007 2.05143 R7 2.04990 -0.00001 0.00000 0.00000 0.00001 2.04991 R8 2.93443 -0.00002 -0.00022 0.00021 -0.00001 2.93441 R9 2.04989 0.00000 0.00003 -0.00001 0.00002 2.04991 R10 2.05140 0.00000 0.00009 -0.00009 0.00000 2.05140 R11 2.85142 0.00002 0.00007 -0.00011 -0.00004 2.85138 R12 2.03508 0.00001 0.00007 -0.00005 0.00002 2.03510 R13 2.48732 -0.00011 -0.00008 -0.00007 -0.00016 2.48716 R14 2.03080 0.00000 0.00005 -0.00005 -0.00001 2.03079 R15 2.02838 0.00000 -0.00001 0.00002 0.00001 2.02839 A1 2.08884 -0.00002 -0.00007 0.00002 -0.00005 2.08879 A2 2.01607 -0.00004 -0.00012 -0.00005 -0.00016 2.01591 A3 2.17812 0.00006 0.00019 0.00003 0.00023 2.17835 A4 2.12682 0.00003 0.00007 0.00007 0.00015 2.12697 A5 2.12622 0.00000 0.00006 -0.00005 0.00000 2.12623 A6 2.03013 -0.00002 -0.00013 -0.00002 -0.00015 2.02998 A7 1.91873 0.00007 0.00032 0.00028 0.00060 1.91933 A8 1.91915 0.00002 0.00007 0.00003 0.00009 1.91925 A9 1.94357 -0.00003 -0.00014 0.00003 -0.00011 1.94346 A10 1.87994 0.00000 -0.00005 0.00007 0.00002 1.87996 A11 1.89118 -0.00004 0.00001 -0.00022 -0.00021 1.89097 A12 1.90995 -0.00003 -0.00021 -0.00019 -0.00040 1.90955 A13 1.90955 -0.00003 -0.00023 0.00021 -0.00002 1.90953 A14 1.89124 -0.00003 -0.00022 -0.00004 -0.00025 1.89099 A15 1.94330 0.00005 0.00036 -0.00022 0.00014 1.94344 A16 1.88001 0.00001 -0.00010 0.00005 -0.00005 1.87996 A17 1.91894 0.00002 0.00027 0.00004 0.00031 1.91925 A18 1.91949 -0.00002 -0.00010 -0.00003 -0.00014 1.91935 A19 2.01616 -0.00003 0.00003 -0.00022 -0.00018 2.01598 A20 2.17812 0.00004 0.00014 0.00004 0.00019 2.17830 A21 2.08878 -0.00001 -0.00018 0.00016 -0.00002 2.08876 A22 2.12621 0.00000 0.00010 -0.00009 0.00001 2.12622 A23 2.12687 0.00002 -0.00003 0.00014 0.00011 2.12697 A24 2.03010 -0.00001 -0.00007 -0.00005 -0.00012 2.02998 D1 -0.00354 0.00001 0.00001 0.00061 0.00063 -0.00291 D2 -3.14052 -0.00005 -0.00077 -0.00004 -0.00081 -3.14133 D3 -3.12576 0.00000 -0.00063 0.00039 -0.00025 -3.12601 D4 0.02044 -0.00006 -0.00141 -0.00027 -0.00168 0.01876 D5 0.97569 -0.00004 0.00042 -0.00223 -0.00181 0.97388 D6 3.04262 0.00002 0.00059 -0.00195 -0.00136 3.04127 D7 -1.12049 -0.00002 0.00029 -0.00216 -0.00187 -1.12236 D8 -2.18455 -0.00002 0.00104 -0.00201 -0.00097 -2.18551 D9 -0.11761 0.00004 0.00122 -0.00173 -0.00052 -0.11813 D10 2.00246 0.00000 0.00091 -0.00194 -0.00103 2.00143 D11 1.01565 0.00000 0.00070 0.00000 0.00070 1.01634 D12 -1.02965 0.00003 0.00107 -0.00016 0.00091 -1.02873 D13 3.14035 0.00004 0.00111 0.00005 0.00116 3.14151 D14 -1.09673 -0.00004 0.00038 -0.00023 0.00015 -1.09657 D15 3.14117 -0.00002 0.00075 -0.00038 0.00037 3.14154 D16 1.02798 -0.00001 0.00080 -0.00018 0.00062 1.02860 D17 3.14107 -0.00001 0.00055 -0.00008 0.00047 3.14154 D18 1.09578 0.00002 0.00092 -0.00024 0.00069 1.09646 D19 -1.01741 0.00003 0.00097 -0.00003 0.00094 -1.01648 D20 1.12140 -0.00002 -0.00063 0.00058 -0.00005 1.12135 D21 -2.00316 0.00001 -0.00022 0.00151 0.00129 -2.00186 D22 -3.04254 -0.00001 -0.00050 0.00073 0.00022 -3.04231 D23 0.11609 0.00001 -0.00009 0.00166 0.00157 0.11766 D24 -0.97518 0.00000 -0.00053 0.00079 0.00027 -0.97492 D25 2.18344 0.00002 -0.00011 0.00173 0.00161 2.18506 D26 -0.01775 -0.00004 -0.00075 -0.00056 -0.00131 -0.01906 D27 3.12680 -0.00002 -0.00040 -0.00055 -0.00095 3.12585 D28 3.14154 -0.00001 -0.00032 0.00042 0.00009 -3.14156 D29 0.00290 0.00000 0.00002 0.00042 0.00045 0.00335 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003583 0.001800 NO RMS Displacement 0.000976 0.001200 YES Predicted change in Energy=-3.127951D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.828560 0.957469 -0.012161 2 1 0 -7.474543 1.175147 0.821572 3 6 0 -6.706875 1.832179 -0.988021 4 1 0 -7.237850 2.765011 -0.982374 5 1 0 -6.072369 1.650415 -1.836097 6 6 0 -6.100762 -0.362487 0.057185 7 1 0 -6.812991 -1.172602 0.179275 8 1 0 -5.559015 -0.535707 -0.866512 9 6 0 -5.109207 -0.399320 1.251642 10 1 0 -5.650964 -0.226042 2.175326 11 1 0 -4.396943 0.410744 1.129541 12 6 0 -4.381511 -1.719310 1.321030 13 1 0 -3.736285 -1.937564 0.486871 14 6 0 -4.502939 -2.593736 2.297189 15 1 0 -5.136905 -2.411538 3.145573 16 1 0 -3.972187 -3.526695 2.291540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076935 0.000000 3 C 1.316141 2.072591 0.000000 4 H 2.091899 2.416177 1.073379 0.000000 5 H 2.092544 3.042232 1.074648 1.824695 0.000000 6 C 1.508901 2.199064 2.505272 3.486387 2.763529 7 H 2.138713 2.522325 3.225298 4.127315 3.546782 8 H 2.138045 3.073418 2.634242 3.704949 2.445967 9 C 2.528685 2.873799 3.542346 4.419834 3.829258 10 H 2.751823 2.668600 3.918926 4.629868 4.448616 11 H 2.741377 3.186029 3.440978 4.251295 3.624754 12 C 3.864013 4.265465 4.832402 5.794263 4.917468 13 H 4.265257 4.876020 5.021023 6.044324 4.871043 14 C 4.832460 5.021191 5.936216 6.852112 6.128619 15 H 4.917640 4.871329 6.128665 6.946263 6.495505 16 H 5.794276 6.044388 6.852122 7.808242 6.946266 6 7 8 9 10 6 C 0.000000 7 H 1.085571 0.000000 8 H 1.084763 1.752645 0.000000 9 C 1.552825 2.156575 2.169678 0.000000 10 H 2.169668 2.496098 3.058942 1.084767 0.000000 11 H 2.156579 3.040934 2.496079 1.085556 1.752635 12 C 2.528655 2.741276 2.751867 1.508884 2.138032 13 H 2.873369 3.185264 2.668182 2.199087 3.073464 14 C 3.542475 3.441151 3.919156 2.505233 2.634158 15 H 3.829592 3.625349 4.449016 2.763470 2.445819 16 H 4.419886 4.251305 4.630046 3.486356 3.704876 11 12 13 14 15 11 H 0.000000 12 C 2.138700 0.000000 13 H 2.522706 1.076928 0.000000 14 C 3.225142 1.316150 2.072576 0.000000 15 H 3.546436 2.092548 3.042217 1.074647 0.000000 16 H 4.127237 2.091907 2.416158 1.073379 1.824696 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870261 -0.454070 0.169247 2 1 0 1.890321 -1.530814 0.166334 3 6 0 2.956376 0.218806 -0.146697 4 1 0 3.873020 -0.274922 -0.407732 5 1 0 2.975072 1.293261 -0.154737 6 6 0 0.543971 0.170040 0.527328 7 1 0 0.210244 -0.196845 1.492981 8 1 0 0.649563 1.247068 0.601982 9 6 0 -0.543951 -0.169933 -0.527238 10 1 0 -0.649490 -1.246967 -0.601920 11 1 0 -0.210272 0.196991 -1.492876 12 6 0 -1.870243 0.454090 -0.169082 13 1 0 -1.890163 1.530826 -0.165136 14 6 0 -2.956420 -0.218920 0.146400 15 1 0 -2.975201 -1.293378 0.153687 16 1 0 -3.873055 0.274700 0.407667 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9070921 1.3638037 1.3465686 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 213.0939565590 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= 9.20D-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\pw1413\Desktop\Y3Comp lab- Transition states- Files\anti_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000791 0.000016 -0.000014 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692535280 A.U. after 8 cycles NFock= 8 Conv=0.39D-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 -0.000016761 -0.000021655 0.000003348 2 1 0.000005069 0.000007536 0.000002560 3 6 0.000014095 0.000019440 0.000010898 4 1 -0.000001912 -0.000003057 -0.000003240 5 1 -0.000003018 -0.000003883 -0.000006835 6 6 -0.000032329 0.000004473 -0.000030956 7 1 0.000010228 0.000001608 0.000002543 8 1 0.000008966 -0.000006017 0.000006985 9 6 0.000032871 0.000002213 0.000033325 10 1 -0.000004001 0.000005955 -0.000007508 11 1 -0.000005473 0.000008726 -0.000006743 12 6 -0.000032311 -0.000022265 -0.000008022 13 1 0.000016835 0.000008577 0.000003379 14 6 0.000006205 -0.000006326 -0.000008634 15 1 0.000002597 0.000003365 0.000007366 16 1 -0.000001060 0.000001309 0.000001534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033325 RMS 0.000013386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021267 RMS 0.000006025 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -2.89D-07 DEPred=-3.13D-07 R= 9.24D-01 Trust test= 9.24D-01 RLast= 5.51D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00223 0.00245 0.01432 0.01897 Eigenvalues --- 0.02658 0.02678 0.02994 0.03955 0.04282 Eigenvalues --- 0.04456 0.05222 0.05385 0.08884 0.09063 Eigenvalues --- 0.12703 0.12743 0.14875 0.15871 0.15990 Eigenvalues --- 0.16001 0.16036 0.16081 0.20508 0.21320 Eigenvalues --- 0.22204 0.23358 0.28007 0.28482 0.29079 Eigenvalues --- 0.36758 0.37218 0.37226 0.37230 0.37230 Eigenvalues --- 0.37231 0.37242 0.37256 0.37331 0.37494 Eigenvalues --- 0.54478 0.61747 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.35006199D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85247 0.10477 0.03935 0.00420 -0.00078 Iteration 1 RMS(Cart)= 0.00034822 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R2 2.48715 0.00001 0.00001 0.00001 0.00001 2.48716 R3 2.85141 0.00000 0.00003 -0.00004 -0.00001 2.85140 R4 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R5 2.03079 0.00000 0.00001 0.00000 0.00001 2.03080 R6 2.05143 -0.00001 0.00000 -0.00001 -0.00001 2.05142 R7 2.04991 0.00000 0.00000 0.00000 0.00000 2.04990 R8 2.93441 0.00002 -0.00003 0.00010 0.00007 2.93449 R9 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04990 R10 2.05140 0.00000 0.00002 -0.00001 0.00001 2.05141 R11 2.85138 0.00001 0.00000 0.00002 0.00002 2.85140 R12 2.03510 0.00001 0.00001 0.00000 0.00001 2.03511 R13 2.48716 0.00000 0.00001 -0.00002 -0.00001 2.48715 R14 2.03079 0.00000 0.00001 0.00000 0.00001 2.03080 R15 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A1 2.08879 0.00000 -0.00001 -0.00002 -0.00003 2.08876 A2 2.01591 0.00000 -0.00001 0.00002 0.00001 2.01592 A3 2.17835 0.00000 0.00001 0.00000 0.00002 2.17837 A4 2.12697 0.00000 -0.00001 0.00003 0.00002 2.12699 A5 2.12623 0.00000 0.00001 -0.00002 -0.00001 2.12622 A6 2.02998 0.00000 0.00000 0.00000 -0.00001 2.02997 A7 1.91933 0.00001 -0.00003 0.00014 0.00011 1.91944 A8 1.91925 0.00001 0.00000 0.00008 0.00009 1.91933 A9 1.94346 -0.00001 -0.00001 -0.00004 -0.00005 1.94341 A10 1.87996 0.00000 -0.00001 0.00003 0.00002 1.87998 A11 1.89097 0.00000 0.00003 -0.00009 -0.00006 1.89091 A12 1.90955 -0.00001 0.00003 -0.00013 -0.00010 1.90945 A13 1.90953 0.00000 -0.00003 -0.00003 -0.00006 1.90947 A14 1.89099 0.00000 0.00000 -0.00008 -0.00007 1.89092 A15 1.94344 -0.00001 0.00003 -0.00007 -0.00005 1.94340 A16 1.87996 0.00000 -0.00001 0.00002 0.00001 1.87997 A17 1.91925 0.00001 0.00001 0.00009 0.00009 1.91934 A18 1.91935 0.00001 0.00001 0.00007 0.00008 1.91943 A19 2.01598 -0.00001 0.00003 -0.00007 -0.00004 2.01594 A20 2.17830 0.00001 0.00000 0.00005 0.00005 2.17835 A21 2.08876 0.00000 -0.00003 0.00002 0.00000 2.08876 A22 2.12622 0.00000 0.00002 -0.00003 -0.00001 2.12622 A23 2.12697 0.00000 -0.00002 0.00004 0.00002 2.12699 A24 2.02998 0.00000 0.00000 -0.00001 -0.00001 2.02997 D1 -0.00291 -0.00001 -0.00009 -0.00021 -0.00030 -0.00321 D2 -3.14133 0.00000 0.00000 -0.00009 -0.00009 -3.14142 D3 -3.12601 0.00000 -0.00010 0.00017 0.00007 -3.12594 D4 0.01876 0.00001 -0.00001 0.00029 0.00028 0.01904 D5 0.97388 0.00000 0.00062 -0.00045 0.00017 0.97405 D6 3.04127 0.00001 0.00058 -0.00027 0.00031 3.04158 D7 -1.12236 0.00000 0.00061 -0.00040 0.00021 -1.12215 D8 -2.18551 -0.00001 0.00062 -0.00081 -0.00018 -2.18570 D9 -0.11813 0.00000 0.00059 -0.00063 -0.00004 -0.11817 D10 2.00143 0.00000 0.00061 -0.00076 -0.00015 2.00128 D11 1.01634 0.00000 0.00002 0.00008 0.00010 1.01644 D12 -1.02873 0.00000 0.00005 0.00012 0.00017 -1.02857 D13 3.14151 0.00000 0.00003 0.00012 0.00015 -3.14152 D14 -1.09657 0.00000 0.00005 -0.00001 0.00004 -1.09654 D15 3.14154 0.00000 0.00008 0.00002 0.00010 -3.14155 D16 1.02860 0.00000 0.00005 0.00003 0.00008 1.02868 D17 3.14154 0.00000 0.00003 0.00007 0.00011 -3.14154 D18 1.09646 0.00001 0.00006 0.00011 0.00017 1.09663 D19 -1.01648 0.00000 0.00004 0.00011 0.00015 -1.01632 D20 1.12135 0.00001 0.00034 0.00066 0.00099 1.12234 D21 -2.00186 0.00000 0.00024 0.00029 0.00053 -2.00133 D22 -3.04231 0.00000 0.00032 0.00063 0.00095 -3.04136 D23 0.11766 -0.00001 0.00022 0.00027 0.00049 0.11815 D24 -0.97492 0.00001 0.00032 0.00075 0.00107 -0.97385 D25 2.18506 0.00000 0.00021 0.00039 0.00060 2.18566 D26 -0.01906 0.00000 0.00003 -0.00006 -0.00003 -0.01909 D27 3.12585 0.00001 0.00004 0.00017 0.00021 3.12606 D28 -3.14156 -0.00001 -0.00008 -0.00043 -0.00051 3.14112 D29 0.00335 0.00000 -0.00007 -0.00020 -0.00027 0.00308 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001301 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-2.283153D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0769 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3161 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5089 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0734 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0746 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0856 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0848 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5528 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3162 -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) 119.6789 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.5031 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.8103 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8666 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8239 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.3092 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.9698 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.9647 -DE/DX = 0.0 ! ! A9 A(1,6,9) 111.352 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7138 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3447 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.4092 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4082 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3458 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.351 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7137 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9647 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9708 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5069 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8076 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6772 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8236 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8667 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.1668 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.9849 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -179.1072 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 1.0747 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 55.7993 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 174.2517 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -64.3066 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -125.2207 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -6.7683 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 114.6734 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) 58.232 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) -58.942 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) -180.0045 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -62.8291 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -180.0032 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.9343 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -180.0032 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.8227 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.2398 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.2486 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.6983 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -174.3116 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.7415 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -55.8587 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 125.1945 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0918 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.0979 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 180.0021 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1918 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.828560 0.957469 -0.012161 2 1 0 -7.474543 1.175147 0.821572 3 6 0 -6.706875 1.832179 -0.988021 4 1 0 -7.237850 2.765011 -0.982374 5 1 0 -6.072369 1.650415 -1.836097 6 6 0 -6.100762 -0.362487 0.057185 7 1 0 -6.812991 -1.172602 0.179275 8 1 0 -5.559015 -0.535707 -0.866512 9 6 0 -5.109207 -0.399320 1.251642 10 1 0 -5.650964 -0.226042 2.175326 11 1 0 -4.396943 0.410744 1.129541 12 6 0 -4.381511 -1.719310 1.321030 13 1 0 -3.736285 -1.937564 0.486871 14 6 0 -4.502939 -2.593736 2.297189 15 1 0 -5.136905 -2.411538 3.145573 16 1 0 -3.972187 -3.526695 2.291540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076935 0.000000 3 C 1.316141 2.072591 0.000000 4 H 2.091899 2.416177 1.073379 0.000000 5 H 2.092544 3.042232 1.074648 1.824695 0.000000 6 C 1.508901 2.199064 2.505272 3.486387 2.763529 7 H 2.138713 2.522325 3.225298 4.127315 3.546782 8 H 2.138045 3.073418 2.634242 3.704949 2.445967 9 C 2.528685 2.873799 3.542346 4.419834 3.829258 10 H 2.751823 2.668600 3.918926 4.629868 4.448616 11 H 2.741377 3.186029 3.440978 4.251295 3.624754 12 C 3.864013 4.265465 4.832402 5.794263 4.917468 13 H 4.265257 4.876020 5.021023 6.044324 4.871043 14 C 4.832460 5.021191 5.936216 6.852112 6.128619 15 H 4.917640 4.871329 6.128665 6.946263 6.495505 16 H 5.794276 6.044388 6.852122 7.808242 6.946266 6 7 8 9 10 6 C 0.000000 7 H 1.085571 0.000000 8 H 1.084763 1.752645 0.000000 9 C 1.552825 2.156575 2.169678 0.000000 10 H 2.169668 2.496098 3.058942 1.084767 0.000000 11 H 2.156579 3.040934 2.496079 1.085556 1.752635 12 C 2.528655 2.741276 2.751867 1.508884 2.138032 13 H 2.873369 3.185264 2.668182 2.199087 3.073464 14 C 3.542475 3.441151 3.919156 2.505233 2.634158 15 H 3.829592 3.625349 4.449016 2.763470 2.445819 16 H 4.419886 4.251305 4.630046 3.486356 3.704876 11 12 13 14 15 11 H 0.000000 12 C 2.138700 0.000000 13 H 2.522706 1.076928 0.000000 14 C 3.225142 1.316150 2.072576 0.000000 15 H 3.546436 2.092548 3.042217 1.074647 0.000000 16 H 4.127237 2.091907 2.416158 1.073379 1.824696 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870261 -0.454070 0.169247 2 1 0 1.890321 -1.530814 0.166334 3 6 0 2.956376 0.218806 -0.146697 4 1 0 3.873020 -0.274922 -0.407732 5 1 0 2.975072 1.293261 -0.154737 6 6 0 0.543971 0.170040 0.527328 7 1 0 0.210244 -0.196845 1.492981 8 1 0 0.649563 1.247068 0.601982 9 6 0 -0.543951 -0.169933 -0.527238 10 1 0 -0.649490 -1.246967 -0.601920 11 1 0 -0.210272 0.196991 -1.492876 12 6 0 -1.870243 0.454090 -0.169082 13 1 0 -1.890163 1.530826 -0.165136 14 6 0 -2.956420 -0.218920 0.146400 15 1 0 -2.975201 -1.293378 0.153687 16 1 0 -3.873055 0.274700 0.407667 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9070921 1.3638037 1.3465686 ********************************************************************** 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 -- -11.17276 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09910 -1.05402 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65914 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56538 -0.52798 -0.49668 -0.48257 Alpha occ. eigenvalues -- -0.46365 -0.37255 -0.35297 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34210 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43787 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60384 0.60433 0.85538 0.90359 0.92873 Alpha virt. eigenvalues -- 0.94066 0.98692 0.99997 1.01562 1.01846 Alpha virt. eigenvalues -- 1.09461 1.10511 1.11893 1.12369 1.12457 Alpha virt. eigenvalues -- 1.19321 1.21500 1.27301 1.30309 1.33136 Alpha virt. eigenvalues -- 1.36150 1.36847 1.39495 1.39600 1.42241 Alpha virt. eigenvalues -- 1.43028 1.46180 1.62115 1.66277 1.72138 Alpha virt. eigenvalues -- 1.76261 1.81098 1.98570 2.16359 2.22780 Alpha virt. eigenvalues -- 2.52947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268814 0.398238 0.544580 -0.051141 -0.054804 0.273838 2 H 0.398238 0.459311 -0.040981 -0.002116 0.002310 -0.040154 3 C 0.544580 -0.040981 5.195543 0.396010 0.399802 -0.080086 4 H -0.051141 -0.002116 0.396010 0.466150 -0.021668 0.002628 5 H -0.054804 0.002310 0.399802 -0.021668 0.469528 -0.001950 6 C 0.273838 -0.040154 -0.080086 0.002628 -0.001950 5.462937 7 H -0.045516 -0.000553 0.000950 -0.000059 0.000058 0.382655 8 H -0.049638 0.002211 0.001785 0.000055 0.002263 0.391655 9 C -0.082155 -0.000137 0.000763 -0.000070 0.000056 0.234589 10 H -0.000106 0.001403 0.000182 0.000000 0.000003 -0.043497 11 H 0.000959 0.000209 0.000917 -0.000010 0.000062 -0.049124 12 C 0.004458 -0.000032 -0.000055 0.000001 -0.000001 -0.082159 13 H -0.000032 0.000000 0.000002 0.000000 0.000000 -0.000139 14 C -0.000055 0.000002 0.000000 0.000000 0.000000 0.000763 15 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000056 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000070 7 8 9 10 11 12 1 C -0.045516 -0.049638 -0.082155 -0.000106 0.000959 0.004458 2 H -0.000553 0.002211 -0.000137 0.001403 0.000209 -0.000032 3 C 0.000950 0.001785 0.000763 0.000182 0.000917 -0.000055 4 H -0.000059 0.000055 -0.000070 0.000000 -0.000010 0.000001 5 H 0.000058 0.002263 0.000056 0.000003 0.000062 -0.000001 6 C 0.382655 0.391655 0.234589 -0.043497 -0.049124 -0.082159 7 H 0.500992 -0.022577 -0.049127 -0.001045 0.003367 0.000961 8 H -0.022577 0.499279 -0.043497 0.002813 -0.001046 -0.000107 9 C -0.049127 -0.043497 5.462934 0.391656 0.382651 0.273827 10 H -0.001045 0.002813 0.391656 0.499277 -0.022577 -0.049640 11 H 0.003367 -0.001046 0.382651 -0.022577 0.500991 -0.045523 12 C 0.000961 -0.000107 0.273827 -0.049640 -0.045523 5.268836 13 H 0.000209 0.001405 -0.040150 0.002211 -0.000551 0.398237 14 C 0.000916 0.000182 -0.080092 0.001785 0.000948 0.544583 15 H 0.000061 0.000003 -0.001950 0.002263 0.000058 -0.054803 16 H -0.000010 0.000000 0.002628 0.000055 -0.000059 -0.051142 13 14 15 16 1 C -0.000032 -0.000055 -0.000001 0.000001 2 H 0.000000 0.000002 0.000000 0.000000 3 C 0.000002 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.000139 0.000763 0.000056 -0.000070 7 H 0.000209 0.000916 0.000061 -0.000010 8 H 0.001405 0.000182 0.000003 0.000000 9 C -0.040150 -0.080092 -0.001950 0.002628 10 H 0.002211 0.001785 0.002263 0.000055 11 H -0.000551 0.000948 0.000058 -0.000059 12 C 0.398237 0.544583 -0.054803 -0.051142 13 H 0.459310 -0.040982 0.002310 -0.002115 14 C -0.040982 5.195546 0.399802 0.396009 15 H 0.002310 0.399802 0.469529 -0.021668 16 H -0.002115 0.396009 -0.021668 0.466154 Mulliken charges: 1 1 C -0.207438 2 H 0.220289 3 C -0.419411 4 H 0.210221 5 H 0.204342 6 C -0.451943 7 H 0.228718 8 H 0.215214 9 C -0.451926 10 H 0.215216 11 H 0.228727 12 C -0.207443 13 H 0.220286 14 C -0.419409 15 H 0.204341 16 H 0.210217 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012851 3 C -0.004848 6 C -0.008011 9 C -0.007984 12 C 0.012843 14 C -0.004851 Electronic spatial extent (au): = 910.2979 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.0003 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8998 YY= -36.1949 ZZ= -42.0925 XY= 0.0375 XZ= -1.6277 YZ= -0.2398 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1626 YY= 2.8675 ZZ= -3.0301 XY= 0.0375 XZ= -1.6277 YZ= -0.2398 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= -0.0002 ZZZ= 0.0008 XYY= 0.0003 XXY= -0.0031 XXZ= -0.0005 XZZ= 0.0009 YZZ= 0.0000 YYZ= 0.0012 XYZ= -0.0059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1946 YYYY= -93.2279 ZZZZ= -87.8068 XXXY= -3.9095 XXXZ= -36.2297 YYYX= 1.7146 YYYZ= -0.1313 ZZZX= -1.0233 ZZZY= -1.3286 XXYY= -183.2123 XXZZ= -217.9018 YYZZ= -33.4075 XXYZ= 1.2264 YYXZ= -0.6208 ZZXY= 0.2034 N-N= 2.130939565590D+02 E-N=-9.643628981536D+02 KE= 2.312829489601D+02 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RHF|3-21G|C6H10|PW1413|01-Feb-2016 |0||# opt hf/3-21g geom=connectivity||anti_2||0,1|C,-6.828559917,0.957 4692324,-0.0121605695|H,-7.4745433862,1.1751472925,0.821572069|C,-6.70 68747903,1.8321789822,-0.9880206614|H,-7.2378496337,2.7650113509,-0.98 23736356|H,-6.0723692016,1.6504146166,-1.8360965409|C,-6.1007618936,-0 .362486908,0.0571847667|H,-6.8129914436,-1.1726020022,0.1792747316|H,- 5.5590147653,-0.5357065664,-0.8665120599|C,-5.1092070191,-0.3993198025 ,1.2516415415|H,-5.6509636444,-0.2260418111,2.1753260654|H,-4.39694332 35,0.4107443913,1.1295413328|C,-4.3815109121,-1.7193099579,1.321030407 |H,-3.7362846239,-1.937563709,0.4868712035|C,-4.5029391332,-2.59373602 81,2.2971887459|H,-5.1369052401,-2.4115378911,3.1455731162|H,-3.972186 6525,-3.5266950594,2.2915402477||Version=EM64W-G09RevD.01|State=1-A|HF =-231.6925353|RMSD=3.879e-009|RMSF=1.339e-005|Dipole=-0.0001132,-0.000 0406,-0.0000642|Quadrupole=-0.829152,0.2745238,0.5546282,-0.9717252,-2 .1482017,-0.4690626|PG=C01 [X(C6H10)]||@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 01 16:29:40 2016.