Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4520. 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 12-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\ react_gauche.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.29713 2.49082 0.00122 H -2.35273 2.63795 -0.09343 C -0.47255 3.56444 0.06434 H -0.88046 4.55359 0.05494 H 0.58639 3.42296 0.12359 C -0.70955 1.06782 -0.03637 H -1.50379 0.35618 -0.12386 H -0.16326 0.88358 0.86503 C 0.23491 0.9342 -1.2454 H 0.64316 -0.05451 -1.27152 H -0.31138 1.11844 -2.14681 C 1.37802 1.95843 -1.11949 H 1.21062 2.88782 -0.61639 C 2.59598 1.68263 -1.64587 H 2.76338 0.75323 -2.14896 H 3.39022 2.39427 -1.55839 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) 119.6996 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0868 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0672 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) 2.1964 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -177.8036 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 177.8036 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -2.1964 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -2.2049 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -122.2049 estimate D2E/DX2 ! ! D7 D(2,1,6,9) 117.7951 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -177.7951 estimate D2E/DX2 ! ! D9 D(3,1,6,8) 62.2049 estimate D2E/DX2 ! ! D10 D(3,1,6,9) -57.7951 estimate D2E/DX2 ! ! D11 D(1,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(1,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 180.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 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) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 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 -1.297132 2.490820 0.001220 2 1 0 -2.352733 2.637950 -0.093433 3 6 0 -0.472555 3.564437 0.064343 4 1 0 -0.880458 4.553592 0.054938 5 1 0 0.586395 3.422959 0.123588 6 6 0 -0.709549 1.067818 -0.036373 7 1 0 -1.503790 0.356181 -0.123858 8 1 0 -0.163265 0.883584 0.865033 9 6 0 0.234907 0.934202 -1.245401 10 1 0 0.643163 -0.054507 -1.271521 11 1 0 -0.311377 1.118436 -2.146806 12 6 0 1.378020 1.958427 -1.119487 13 1 0 1.210621 2.887822 -0.616394 14 6 0 2.595978 1.682628 -1.645871 15 1 0 2.763377 0.753233 -2.148964 16 1 0 3.390219 2.394265 -1.558387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.101985 0.000000 4 H 2.105120 2.420597 1.070000 0.000000 5 H 2.105120 3.049887 1.070000 1.853294 0.000000 6 C 1.540000 2.273461 2.509864 3.491155 2.692906 7 H 2.148263 2.434769 3.375170 4.247207 3.719574 8 H 2.148263 2.964832 2.814913 3.826170 2.749574 9 C 2.514809 3.305400 3.022262 4.004360 2.862095 10 H 3.444314 4.196738 4.015733 5.031449 3.747308 11 H 2.732978 3.269923 3.301224 4.119687 3.357307 12 C 2.948875 3.928493 2.721277 3.635227 2.077681 13 H 2.613022 3.610182 1.937600 2.756463 1.106166 14 C 4.303765 5.273751 3.985215 4.818796 3.193457 15 H 4.912254 5.826831 4.824195 5.707666 4.126886 16 H 4.940947 5.931861 4.350124 5.050167 3.427635 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 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 3.444314 2.732978 1.540000 2.148263 13 H 2.708485 3.744306 2.845902 2.272510 3.067328 14 C 3.727598 4.569911 3.815302 2.509019 2.640315 15 H 4.077159 4.739981 4.203142 2.691159 2.432624 16 H 4.569911 5.492084 4.558768 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 -1.812763 0.050870 -0.123258 2 1 0 -2.723211 -0.170357 -0.640019 3 6 0 -1.410191 1.338367 0.006565 4 1 0 -2.019369 2.130540 -0.375881 5 1 0 -0.483162 1.562740 0.491512 6 6 0 -0.913817 -1.093221 0.381273 7 1 0 -1.375135 -2.033105 0.160581 8 1 0 -0.779521 -1.001418 1.438835 9 6 0 0.455795 -1.016711 -0.318661 10 1 0 1.080387 -1.811632 0.031891 11 1 0 0.321500 -1.108515 -1.376222 12 6 0 1.119748 0.336018 -0.001029 13 1 0 0.514497 1.199338 0.181319 14 6 0 2.470601 0.432989 0.047537 15 1 0 3.075852 -0.430331 -0.134810 16 1 0 2.931919 1.372873 0.268229 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2926953 2.4497583 1.8690797 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 223.3145689141 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.34D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723486. 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) = -231.627924244 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0013 ********************************************************************** 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 -- -11.18037 -11.16665 -11.16626 -11.16437 -11.15805 Alpha occ. eigenvalues -- -11.15461 -1.10457 -1.03082 -0.97832 -0.86943 Alpha occ. eigenvalues -- -0.79516 -0.74509 -0.65504 -0.64724 -0.59641 Alpha occ. eigenvalues -- -0.58141 -0.56989 -0.52662 -0.51021 -0.46863 Alpha occ. eigenvalues -- -0.43911 -0.36192 -0.34129 Alpha virt. eigenvalues -- 0.16418 0.18803 0.27148 0.29975 0.30998 Alpha virt. eigenvalues -- 0.33167 0.34342 0.36139 0.36789 0.38468 Alpha virt. eigenvalues -- 0.39564 0.44711 0.46624 0.49110 0.54680 Alpha virt. eigenvalues -- 0.58670 0.59865 0.86848 0.93025 0.94392 Alpha virt. eigenvalues -- 0.95358 0.99625 1.00700 1.02263 1.05666 Alpha virt. eigenvalues -- 1.07293 1.09331 1.10666 1.11170 1.14381 Alpha virt. eigenvalues -- 1.19561 1.23661 1.25430 1.33076 1.33238 Alpha virt. eigenvalues -- 1.35428 1.38165 1.39560 1.42566 1.45207 Alpha virt. eigenvalues -- 1.46818 1.50152 1.61936 1.69223 1.73653 Alpha virt. eigenvalues -- 1.76464 1.82298 2.04211 2.07835 2.35738 Alpha virt. eigenvalues -- 2.51005 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.320647 0.404062 0.513164 -0.046432 -0.061840 0.270226 2 H 0.404062 0.435326 -0.040605 -0.001627 0.001919 -0.028878 3 C 0.513164 -0.040605 5.327846 0.393900 0.417789 -0.090324 4 H -0.046432 -0.001627 0.393900 0.453772 -0.018617 0.002326 5 H -0.061840 0.001919 0.417789 -0.018617 0.508325 0.000593 6 C 0.270226 -0.028878 -0.090324 0.002326 0.000593 5.466361 7 H -0.041556 -0.002078 0.003175 -0.000047 -0.000022 0.389214 8 H -0.045441 0.001251 -0.000759 -0.000023 0.000172 0.388182 9 C -0.097415 0.001774 0.004137 -0.000040 0.002337 0.248969 10 H 0.004334 -0.000037 -0.000137 0.000002 -0.000148 -0.040487 11 H -0.000317 0.000043 0.001194 -0.000004 0.000150 -0.045818 12 C 0.003394 -0.000181 -0.071245 0.001227 -0.043680 -0.085940 13 H 0.002610 -0.000043 -0.032684 0.001324 -0.020612 -0.003905 14 C 0.000186 0.000001 0.001255 -0.000016 0.002370 0.002594 15 H -0.000001 0.000000 -0.000035 0.000000 -0.000053 -0.000004 16 H 0.000002 0.000000 0.000047 0.000000 -0.000091 -0.000076 7 8 9 10 11 12 1 C -0.041556 -0.045441 -0.097415 0.004334 -0.000317 0.003394 2 H -0.002078 0.001251 0.001774 -0.000037 0.000043 -0.000181 3 C 0.003175 -0.000759 0.004137 -0.000137 0.001194 -0.071245 4 H -0.000047 -0.000023 -0.000040 0.000002 -0.000004 0.001227 5 H -0.000022 0.000172 0.002337 -0.000148 0.000150 -0.043680 6 C 0.389214 0.388182 0.248969 -0.040487 -0.045818 -0.085940 7 H 0.491125 -0.021377 -0.038793 -0.002099 -0.001394 0.003860 8 H -0.021377 0.480963 -0.044305 -0.000948 0.003240 -0.001544 9 C -0.038793 -0.044305 5.435946 0.390892 0.383630 0.271680 10 H -0.002099 -0.000948 0.390892 0.487532 -0.021344 -0.046241 11 H -0.001394 0.003240 0.383630 -0.021344 0.492444 -0.047559 12 C 0.003860 -0.001544 0.271680 -0.046241 -0.047559 5.392812 13 H 0.000003 0.000691 -0.037094 0.001961 0.000810 0.407544 14 C -0.000057 0.000278 -0.079896 -0.000010 -0.001320 0.544242 15 H -0.000001 0.000000 -0.001368 0.001668 0.000221 -0.056835 16 H 0.000001 -0.000003 0.002524 0.000054 -0.000058 -0.053314 13 14 15 16 1 C 0.002610 0.000186 -0.000001 0.000002 2 H -0.000043 0.000001 0.000000 0.000000 3 C -0.032684 0.001255 -0.000035 0.000047 4 H 0.001324 -0.000016 0.000000 0.000000 5 H -0.020612 0.002370 -0.000053 -0.000091 6 C -0.003905 0.002594 -0.000004 -0.000076 7 H 0.000003 -0.000057 -0.000001 0.000001 8 H 0.000691 0.000278 0.000000 -0.000003 9 C -0.037094 -0.079896 -0.001368 0.002524 10 H 0.001961 -0.000010 0.001668 0.000054 11 H 0.000810 -0.001320 0.000221 -0.000058 12 C 0.407544 0.544242 -0.056835 -0.053314 13 H 0.490240 -0.042800 0.002246 -0.000238 14 C -0.042800 5.201896 0.400228 0.397823 15 H 0.002246 0.400228 0.471475 -0.019511 16 H -0.000238 0.397823 -0.019511 0.466898 Mulliken charges: 1 1 C -0.225623 2 H 0.229071 3 C -0.426720 4 H 0.214256 5 H 0.211407 6 C -0.473034 7 H 0.220045 8 H 0.239621 9 C -0.442979 10 H 0.225007 11 H 0.236083 12 C -0.218221 13 H 0.229948 14 C -0.426775 15 H 0.201971 16 H 0.205942 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003449 3 C -0.001057 6 C -0.013368 9 C 0.018111 12 C 0.011726 14 C -0.018861 Electronic spatial extent (au): = 688.5481 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3314 Y= -0.4100 Z= -0.1218 Tot= 0.5411 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8225 YY= -36.5451 ZZ= -41.5724 XY= 0.3032 XZ= 1.6474 YZ= 0.6015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1575 YY= 2.4349 ZZ= -2.5924 XY= 0.3032 XZ= 1.6474 YZ= 0.6015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4455 YYY= 1.6909 ZZZ= -0.0219 XYY= 0.6390 XXY= -2.0671 XXZ= -4.9310 XZZ= -2.0342 YZZ= -2.4415 YYZ= 0.0835 XYZ= 2.3615 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -597.1406 YYYY= -250.4431 ZZZZ= -69.8349 XXXY= 2.1991 XXXZ= 16.1007 YYYX= -0.6574 YYYZ= -0.1810 ZZZX= 0.1741 ZZZY= 0.8612 XXYY= -136.2802 XXZZ= -126.1427 YYZZ= -57.7009 XXYZ= 0.3193 YYXZ= 5.6430 ZZXY= 0.3815 N-N= 2.233145689141D+02 E-N=-9.847898651771D+02 KE= 2.313278402816D+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 0.043089969 0.025934719 -0.001207093 2 1 -0.002640600 -0.002239726 0.000530763 3 6 -0.051461470 -0.018808147 0.017222545 4 1 0.001728007 0.003923314 0.000191176 5 1 -0.040006268 0.033649817 0.034517964 6 6 -0.013127130 0.018272321 -0.006591193 7 1 -0.006512481 -0.007753770 0.002186477 8 1 0.003712652 -0.004122224 0.008299643 9 6 0.008954860 0.023240284 0.016653379 10 1 0.004695022 -0.008359223 -0.002821072 11 1 -0.005948310 0.001298823 -0.008427077 12 6 0.061783471 -0.037397284 -0.039093489 13 1 0.030599719 -0.038734199 -0.038977725 14 6 -0.045978692 0.013663637 0.022420986 15 1 0.006155492 -0.000934828 -0.002323922 16 1 0.004955761 -0.001633513 -0.002581361 ------------------------------------------------------------------- Cartesian Forces: Max 0.061783471 RMS 0.022925673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.237965322 RMS 0.060073648 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 0.01220 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 0.15967 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22006 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=-4.06578433D-01 EMin= 2.36824043D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.405 Iteration 1 RMS(Cart)= 0.28606683 RMS(Int)= 0.01451566 Iteration 2 RMS(Cart)= 0.03873328 RMS(Int)= 0.00093015 Iteration 3 RMS(Cart)= 0.00080294 RMS(Int)= 0.00089128 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00089128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00225 0.00000 0.00117 0.00117 2.02318 R2 2.56096 -0.03732 0.00000 -0.01598 -0.01598 2.54498 R3 2.91018 0.05929 0.00000 0.03471 0.03471 2.94489 R4 2.02201 0.00297 0.00000 0.00154 0.00154 2.02355 R5 2.02201 -0.04213 0.00000 -0.02190 -0.02190 2.00010 R6 2.02201 0.00981 0.00000 0.00510 0.00510 2.02711 R7 2.02201 0.00960 0.00000 0.00499 0.00499 2.02700 R8 2.91018 0.08753 0.00000 0.05124 0.05124 2.96142 R9 2.02201 0.00958 0.00000 0.00498 0.00498 2.02699 R10 2.02201 0.01036 0.00000 0.00539 0.00539 2.02739 R11 2.91018 -0.00551 0.00000 -0.00323 -0.00323 2.90695 R12 2.02201 -0.05676 0.00000 -0.02951 -0.02951 1.99250 R13 2.56096 -0.04040 0.00000 -0.01729 -0.01729 2.54366 R14 2.02201 0.00287 0.00000 0.00149 0.00149 2.02350 R15 2.02201 0.00238 0.00000 0.00124 0.00124 2.02324 A1 2.08915 -0.08366 0.00000 -0.05348 -0.05360 2.03556 A2 2.09591 -0.09357 0.00000 -0.06063 -0.06075 2.03516 A3 2.09557 0.17923 0.00000 0.11594 0.11583 2.21139 A4 2.09440 -0.01527 0.00000 -0.01091 -0.01104 2.08336 A5 2.09440 0.03681 0.00000 0.02631 0.02618 2.12058 A6 2.09440 -0.02154 0.00000 -0.01539 -0.01552 2.07888 A7 1.91063 -0.08829 0.00000 -0.06159 -0.05910 1.85153 A8 1.91063 -0.05248 0.00000 -0.02716 -0.03034 1.88029 A9 1.91063 0.23797 0.00000 0.15583 0.15598 2.06662 A10 1.91063 0.02972 0.00000 0.01258 0.01044 1.92108 A11 1.91063 -0.09540 0.00000 -0.06728 -0.06506 1.84558 A12 1.91063 -0.03152 0.00000 -0.01239 -0.01470 1.89594 A13 1.91063 -0.06186 0.00000 -0.04057 -0.03934 1.87130 A14 1.91063 -0.05687 0.00000 -0.03386 -0.03499 1.87564 A15 1.91063 0.22337 0.00000 0.14621 0.14672 2.05735 A16 1.91063 0.02890 0.00000 0.01268 0.01061 1.92124 A17 1.91063 -0.08615 0.00000 -0.05871 -0.05798 1.85265 A18 1.91063 -0.04739 0.00000 -0.02575 -0.02669 1.88394 A19 2.09440 0.03092 0.00000 0.02175 0.02175 2.11615 A20 2.09440 -0.01014 0.00000 -0.00656 -0.00656 2.08784 A21 2.09440 -0.02078 0.00000 -0.01520 -0.01520 2.07920 A22 2.09440 0.00450 0.00000 0.00322 0.00322 2.09761 A23 2.09440 0.00312 0.00000 0.00223 0.00223 2.09662 A24 2.09440 -0.00762 0.00000 -0.00545 -0.00545 2.08895 D1 0.03833 -0.01286 0.00000 -0.01237 -0.01241 0.02592 D2 -3.10326 -0.04466 0.00000 -0.04208 -0.04212 3.13780 D3 3.10326 0.01292 0.00000 0.01242 0.01247 3.11573 D4 -0.03833 -0.01888 0.00000 -0.01729 -0.01724 -0.05558 D5 -0.03848 -0.02486 0.00000 -0.02168 -0.02068 -0.05916 D6 -2.13288 0.02495 0.00000 0.01726 0.01684 -2.11604 D7 2.05591 -0.05004 0.00000 -0.04636 -0.04702 2.00889 D8 -3.10311 -0.05124 0.00000 -0.04692 -0.04587 3.13421 D9 1.08568 -0.00144 0.00000 -0.00798 -0.00835 1.07733 D10 -1.00871 -0.07642 0.00000 -0.07161 -0.07221 -1.08093 D11 3.14159 0.05225 0.00000 0.04708 0.04789 -3.09370 D12 -1.04720 0.01493 0.00000 0.01703 0.01847 -1.02873 D13 1.04720 0.05885 0.00000 0.05429 0.05557 1.10277 D14 -1.04720 0.03142 0.00000 0.02588 0.02467 -1.02253 D15 1.04720 -0.00590 0.00000 -0.00417 -0.00476 1.04244 D16 3.14159 0.03802 0.00000 0.03309 0.03235 -3.10925 D17 1.04720 -0.00990 0.00000 -0.00750 -0.00819 1.03901 D18 3.14159 -0.04722 0.00000 -0.03754 -0.03761 3.10398 D19 -1.04720 -0.00330 0.00000 -0.00029 -0.00051 -1.04771 D20 -0.52360 -0.01431 0.00000 -0.01375 -0.01457 -0.53817 D21 2.61799 -0.01146 0.00000 -0.01099 -0.01178 2.60621 D22 -2.61799 -0.02258 0.00000 -0.01765 -0.01663 -2.63463 D23 0.52360 -0.01973 0.00000 -0.01489 -0.01385 0.50975 D24 1.57080 0.02380 0.00000 0.01854 0.01830 1.58909 D25 -1.57080 0.02666 0.00000 0.02130 0.02108 -1.54971 D26 0.00000 -0.00152 0.00000 -0.00146 -0.00144 -0.00145 D27 3.14159 -0.00157 0.00000 -0.00152 -0.00150 3.14009 D28 3.14159 0.00134 0.00000 0.00130 0.00128 -3.14031 D29 0.00000 0.00128 0.00000 0.00125 0.00123 0.00123 Item Value Threshold Converged? Maximum Force 0.237965 0.000450 NO RMS Force 0.060074 0.000300 NO Maximum Displacement 1.049800 0.001800 NO RMS Displacement 0.315669 0.001200 NO Predicted change in Energy=-1.541018D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395761 2.544539 0.067975 2 1 0 -2.456751 2.541265 -0.075253 3 6 0 -0.821764 3.740406 0.300686 4 1 0 -1.435988 4.615775 0.356413 5 1 0 0.221073 3.832336 0.456474 6 6 0 -0.667587 1.174508 -0.077908 7 1 0 -1.436305 0.446034 -0.248442 8 1 0 -0.166284 0.970723 0.848226 9 6 0 0.355832 0.995327 -1.251089 10 1 0 0.709243 -0.016675 -1.212336 11 1 0 -0.173168 1.165848 -2.168743 12 6 0 1.609645 1.886555 -1.254247 13 1 0 1.590465 2.858999 -0.847168 14 6 0 2.754638 1.422291 -1.788377 15 1 0 2.792799 0.437672 -2.207491 16 1 0 3.631736 2.036248 -1.796095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070619 0.000000 3 C 1.346746 2.062147 0.000000 4 H 2.091610 2.351995 1.070816 0.000000 5 H 2.103213 3.019990 1.058409 1.835658 0.000000 6 C 1.558366 2.251475 2.598257 3.552660 2.852952 7 H 2.122614 2.336942 3.395894 4.213382 3.835473 8 H 2.144132 2.926714 2.898379 3.891071 2.914164 9 C 2.684784 3.418061 3.366036 4.347680 3.313993 10 H 3.553879 4.226055 4.329998 5.340654 4.223521 11 H 2.898005 3.389576 3.625894 4.457928 3.762625 12 C 3.348683 4.284185 3.430208 4.395309 2.939517 13 H 3.139095 4.132404 2.813058 3.700580 2.126523 14 C 4.683086 5.598703 4.746419 5.688568 4.155313 15 H 5.211590 6.043949 5.501279 6.474009 5.023368 16 H 5.385985 6.347126 5.209060 6.080220 4.464596 6 7 8 9 10 6 C 0.000000 7 H 1.072699 0.000000 8 H 1.072640 1.758105 0.000000 9 C 1.567114 2.125742 2.163408 0.000000 10 H 2.145112 2.397200 2.446921 1.072637 0.000000 11 H 2.148515 2.408569 3.023280 1.072850 1.758330 12 C 2.660182 3.516327 2.900528 1.538292 2.105888 13 H 2.920286 3.916914 3.086441 2.271727 3.029753 14 C 3.833892 4.570392 3.960729 2.495045 2.566338 15 H 4.129446 4.660822 4.286925 2.676657 2.353289 16 H 4.709452 5.532545 4.748972 3.480243 3.618871 11 12 13 14 15 11 H 0.000000 12 C 2.129352 0.000000 13 H 2.779158 1.054385 0.000000 14 C 2.963526 1.346048 2.074922 0.000000 15 H 3.054292 2.099474 3.026369 1.070789 0.000000 16 H 3.920938 2.098776 2.396699 1.070655 1.851623 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 -1.945564 -0.138531 -0.119232 2 1 0 -2.755403 -0.604288 -0.642162 3 6 0 -2.002571 1.200575 0.012178 4 1 0 -2.845983 1.731274 -0.379819 5 1 0 -1.244903 1.739363 0.518021 6 6 0 -0.791795 -1.072647 0.354845 7 1 0 -1.089625 -2.069305 0.092827 8 1 0 -0.713486 -0.980063 1.420609 9 6 0 0.631537 -0.875882 -0.270661 10 1 0 1.267363 -1.634838 0.141966 11 1 0 0.538571 -1.009720 -1.331062 12 6 0 1.347230 0.463063 -0.022963 13 1 0 0.804712 1.359058 0.097847 14 6 0 2.691432 0.497626 0.038458 15 1 0 3.259234 -0.402049 -0.083092 16 1 0 3.197910 1.425344 0.209111 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9309239 1.9103693 1.5654703 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.8551402592 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= 9.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998791 0.007724 0.000344 -0.048543 Ang= 5.63 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722915. 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) = -231.675392314 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0025 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 0.029063481 0.023055725 -0.008990785 2 1 -0.003647365 -0.004661619 -0.000355910 3 6 -0.024649994 -0.040904626 -0.004416208 4 1 0.002516999 0.003431316 0.001054541 5 1 0.009209922 0.005087927 0.002248579 6 6 -0.000733676 0.023277424 -0.001868743 7 1 -0.003332512 -0.008646488 0.004408525 8 1 0.002244328 -0.005671326 0.007367951 9 6 0.000927789 0.025290891 0.010451390 10 1 -0.002312900 -0.008745142 -0.003258256 11 1 -0.004198434 -0.001691919 -0.008445048 12 6 0.025146200 -0.037060421 -0.016707038 13 1 -0.005106419 0.011889489 0.004171174 14 6 -0.033745936 0.019109908 0.018847930 15 1 0.005159418 -0.001438906 -0.001342882 16 1 0.003459099 -0.002322231 -0.003165217 ------------------------------------------------------------------- Cartesian Forces: Max 0.040904626 RMS 0.014427287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.034457460 RMS 0.007886682 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= -4.75D-02 DEPred=-1.54D-01 R= 3.08D-01 Trust test= 3.08D-01 RLast= 3.36D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00250 0.01190 0.01232 Eigenvalues --- 0.02681 0.02681 0.02683 0.02710 0.03531 Eigenvalues --- 0.03828 0.05288 0.05411 0.09928 0.10008 Eigenvalues --- 0.13242 0.13307 0.15980 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16088 0.21977 0.22047 Eigenvalues --- 0.22201 0.28074 0.28492 0.28519 0.36737 Eigenvalues --- 0.37166 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.53192 Eigenvalues --- 0.53928 1.56508 RFO step: Lambda=-7.90919898D-03 EMin= 2.36819361D-03 Quartic linear search produced a step of -0.15827. Iteration 1 RMS(Cart)= 0.07900871 RMS(Int)= 0.00224410 Iteration 2 RMS(Cart)= 0.00242799 RMS(Int)= 0.00019711 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00019709 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02318 0.00368 -0.00019 0.00851 0.00832 2.03150 R2 2.54498 -0.03446 0.00253 -0.05861 -0.05608 2.48890 R3 2.94489 -0.01912 -0.00549 -0.04479 -0.05028 2.89460 R4 2.02355 0.00142 -0.00024 0.00363 0.00338 2.02693 R5 2.00010 0.00985 0.00347 0.01475 0.01822 2.01832 R6 2.02711 0.00756 -0.00081 0.01836 0.01756 2.04466 R7 2.02700 0.00849 -0.00079 0.02038 0.01959 2.04659 R8 2.96142 -0.00796 -0.00811 -0.00796 -0.01607 2.94534 R9 2.02699 0.00737 -0.00079 0.01791 0.01712 2.04411 R10 2.02739 0.00902 -0.00085 0.02170 0.02084 2.04824 R11 2.90695 -0.00984 0.00051 -0.02918 -0.02867 2.87828 R12 1.99250 0.01267 0.00467 0.01855 0.02322 2.01572 R13 2.54366 -0.03236 0.00274 -0.05584 -0.05311 2.49056 R14 2.02350 0.00203 -0.00024 0.00498 0.00474 2.02824 R15 2.02324 0.00152 -0.00020 0.00377 0.00358 2.02682 A1 2.03556 0.00512 0.00848 0.01212 0.02021 2.05576 A2 2.03516 -0.00421 0.00962 -0.03623 -0.02701 2.00815 A3 2.21139 -0.00082 -0.01833 0.02660 0.00787 2.21926 A4 2.08336 0.00270 0.00175 0.01157 0.01329 2.09665 A5 2.12058 0.00297 -0.00414 0.02001 0.01584 2.13642 A6 2.07888 -0.00568 0.00246 -0.03126 -0.02883 2.05005 A7 1.85153 0.00497 0.00935 0.01626 0.02539 1.87692 A8 1.88029 0.00574 0.00480 0.00757 0.01278 1.89307 A9 2.06662 -0.01437 -0.02469 -0.01198 -0.03656 2.03005 A10 1.92108 -0.00489 -0.00165 -0.02178 -0.02322 1.89786 A11 1.84558 0.00357 0.01030 0.00433 0.01455 1.86012 A12 1.89594 0.00478 0.00233 0.00357 0.00627 1.90220 A13 1.87130 0.00033 0.00623 -0.01307 -0.00692 1.86438 A14 1.87564 0.00368 0.00554 0.00123 0.00698 1.88262 A15 2.05735 -0.00899 -0.02322 0.00523 -0.01801 2.03934 A16 1.92124 -0.00346 -0.00168 -0.01559 -0.01703 1.90422 A17 1.85265 0.00528 0.00918 0.01862 0.02767 1.88032 A18 1.88394 0.00300 0.00422 0.00167 0.00604 1.88998 A19 2.11615 -0.01039 -0.00344 -0.03995 -0.04352 2.07262 A20 2.08784 0.01179 0.00104 0.04185 0.04274 2.13058 A21 2.07920 -0.00140 0.00241 -0.00198 0.00028 2.07947 A22 2.09761 0.00356 -0.00051 0.01844 0.01793 2.11554 A23 2.09662 0.00317 -0.00035 0.01632 0.01596 2.11258 A24 2.08895 -0.00673 0.00086 -0.03476 -0.03391 2.05504 D1 0.02592 -0.00090 0.00196 -0.02503 -0.02345 0.00247 D2 3.13780 -0.00128 0.00667 -0.01318 -0.00689 3.13091 D3 3.11573 0.00126 -0.00197 0.03374 0.03215 -3.13531 D4 -0.05558 0.00088 0.00273 0.04559 0.04870 -0.00687 D5 -0.05916 -0.00017 0.00327 0.00576 0.00874 -0.05042 D6 -2.11604 0.00012 -0.00267 0.01893 0.01598 -2.10006 D7 2.00889 -0.00063 0.00744 0.01647 0.02369 2.03258 D8 3.13421 -0.00257 0.00726 -0.05425 -0.04675 3.08745 D9 1.07733 -0.00228 0.00132 -0.04108 -0.03952 1.03782 D10 -1.08093 -0.00303 0.01143 -0.04354 -0.03180 -1.11273 D11 -3.09370 0.00174 -0.00758 -0.00586 -0.01351 -3.10721 D12 -1.02873 -0.00022 -0.00292 -0.03032 -0.03342 -1.06215 D13 1.10277 0.00047 -0.00880 -0.02341 -0.03239 1.07038 D14 -1.02253 0.00205 -0.00390 0.01111 0.00740 -1.01513 D15 1.04244 0.00009 0.00075 -0.01335 -0.01252 1.02992 D16 -3.10925 0.00079 -0.00512 -0.00643 -0.01148 -3.12073 D17 1.03901 0.00063 0.00130 -0.01023 -0.00882 1.03019 D18 3.10398 -0.00133 0.00595 -0.03469 -0.02874 3.07524 D19 -1.04771 -0.00063 0.00008 -0.02777 -0.02770 -1.07541 D20 -0.53817 -0.00210 0.00231 -0.08415 -0.08160 -0.61977 D21 2.60621 -0.00124 0.00187 -0.05172 -0.04994 2.55627 D22 -2.63463 -0.00088 0.00263 -0.08502 -0.08229 -2.71692 D23 0.50975 -0.00002 0.00219 -0.05260 -0.05063 0.45913 D24 1.58909 -0.00110 -0.00290 -0.07742 -0.08016 1.50893 D25 -1.54971 -0.00024 -0.00334 -0.04499 -0.04850 -1.59821 D26 -0.00145 -0.00105 0.00023 -0.03082 -0.03083 -0.03228 D27 3.14009 -0.00134 0.00024 -0.03790 -0.03791 3.10218 D28 -3.14031 -0.00019 -0.00020 0.00098 0.00102 -3.13929 D29 0.00123 -0.00048 -0.00019 -0.00610 -0.00606 -0.00483 Item Value Threshold Converged? Maximum Force 0.034457 0.000450 NO RMS Force 0.007887 0.000300 NO Maximum Displacement 0.254036 0.001800 NO RMS Displacement 0.079241 0.001200 NO Predicted change in Energy=-4.347111D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337941 2.544019 0.038655 2 1 0 -2.405394 2.549822 -0.088577 3 6 0 -0.742349 3.693256 0.281974 4 1 0 -1.319316 4.594911 0.349896 5 1 0 0.312512 3.771233 0.430029 6 6 0 -0.677528 1.167327 -0.083213 7 1 0 -1.464792 0.439955 -0.231012 8 1 0 -0.170220 0.946620 0.847825 9 6 0 0.324653 0.983771 -1.262706 10 1 0 0.667968 -0.041308 -1.225109 11 1 0 -0.217674 1.142534 -2.187623 12 6 0 1.552887 1.884498 -1.268185 13 1 0 1.456035 2.886362 -0.915078 14 6 0 2.717914 1.476472 -1.729929 15 1 0 2.851965 0.476228 -2.095317 16 1 0 3.563100 2.136148 -1.759004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075024 0.000000 3 C 1.317072 2.051942 0.000000 4 H 2.074457 2.356738 1.072607 0.000000 5 H 2.093614 3.024534 1.068051 1.829680 0.000000 6 C 1.531757 2.212881 2.553014 3.513945 2.832653 7 H 2.125065 2.314424 3.371802 4.197890 3.833171 8 H 2.137759 2.905702 2.862084 3.857251 2.895863 9 C 2.625287 3.359203 3.296337 4.282925 3.261203 10 H 3.507804 4.177465 4.266997 5.284360 4.171487 11 H 2.859279 3.342540 3.588924 4.423972 3.747434 12 C 3.240322 4.183553 3.307977 4.267795 2.825285 13 H 2.972055 3.963205 2.630001 3.495980 1.974831 14 C 4.551649 5.485836 4.575512 5.509043 3.964506 15 H 5.136624 5.997217 5.377720 6.351551 4.866545 16 H 5.236234 6.211632 5.012691 5.859263 4.246375 6 7 8 9 10 6 C 0.000000 7 H 1.081989 0.000000 8 H 1.083008 1.759693 0.000000 9 C 1.558609 2.135940 2.168092 0.000000 10 H 2.138944 2.401772 2.444508 1.081696 0.000000 11 H 2.154210 2.424304 3.042135 1.083880 1.764165 12 C 2.625498 3.502687 2.885518 1.523121 2.119826 13 H 2.863419 3.870928 3.084660 2.240697 3.047690 14 C 3.786326 4.562472 3.907285 2.487720 2.600149 15 H 4.121104 4.702269 4.244638 2.708902 2.407269 16 H 4.661525 5.521914 4.706189 3.473014 3.661714 11 12 13 14 15 11 H 0.000000 12 C 2.128559 0.000000 13 H 2.731595 1.066675 0.000000 14 C 2.989762 1.317946 2.060123 0.000000 15 H 3.142478 2.086858 3.024951 1.073297 0.000000 16 H 3.932586 2.084512 2.390555 1.072547 1.836887 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 -1.887515 -0.097243 -0.123671 2 1 0 -2.716859 -0.551955 -0.634653 3 6 0 -1.902118 1.211035 0.027561 4 1 0 -2.723570 1.787630 -0.350912 5 1 0 -1.121547 1.737745 0.531563 6 6 0 -0.807777 -1.072009 0.356201 7 1 0 -1.140801 -2.072558 0.113924 8 1 0 -0.721013 -0.985193 1.432231 9 6 0 0.604813 -0.906900 -0.281443 10 1 0 1.229449 -1.685319 0.135643 11 1 0 0.507953 -1.063968 -1.349499 12 6 0 1.309848 0.424284 -0.056120 13 1 0 0.725231 1.315993 -0.026553 14 6 0 2.619374 0.511008 0.064724 15 1 0 3.239617 -0.364507 0.037559 16 1 0 3.101788 1.461081 0.187180 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8192519 2.0259469 1.6381856 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 217.5616428606 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= 9.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000924 0.000263 0.005279 Ang= 0.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723090. 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) = -231.681469422 A.U. after 12 cycles NFock= 12 Conv=0.19D-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 0.001421286 -0.004421805 -0.007020273 2 1 -0.000869909 -0.000713370 -0.000894604 3 6 -0.003822083 -0.003433897 0.001579274 4 1 0.001943654 0.001963145 0.000325634 5 1 0.001018365 0.002885412 0.003031699 6 6 0.003258947 0.010505049 0.001878357 7 1 0.000593416 -0.002485083 0.003373855 8 1 0.000304370 -0.002881858 0.000733974 9 6 -0.001414835 0.009089313 0.003463000 10 1 -0.001203616 -0.002428719 -0.004246423 11 1 -0.000825335 -0.001472160 -0.001437584 12 6 0.000502061 -0.009673411 -0.000728847 13 1 -0.002608768 0.002046043 -0.001392342 14 6 -0.003034136 0.002992031 0.002875002 15 1 0.002826513 -0.000367487 -0.000688204 16 1 0.001910071 -0.001603204 -0.000852517 ------------------------------------------------------------------- Cartesian Forces: Max 0.010505049 RMS 0.003402268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004987602 RMS 0.002036943 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -6.08D-03 DEPred=-4.35D-03 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-01 DXNew= 5.0454D-01 7.8255D-01 Trust test= 1.40D+00 RLast= 2.61D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00237 0.00251 0.01223 0.01309 Eigenvalues --- 0.02679 0.02682 0.02697 0.02715 0.03614 Eigenvalues --- 0.03905 0.05301 0.05451 0.09698 0.09800 Eigenvalues --- 0.13129 0.13174 0.14676 0.15998 0.16000 Eigenvalues --- 0.16000 0.16051 0.16146 0.21129 0.22052 Eigenvalues --- 0.22276 0.27938 0.28263 0.28580 0.36762 Eigenvalues --- 0.37082 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37451 0.53895 Eigenvalues --- 0.63033 1.15565 RFO step: Lambda=-6.03101775D-03 EMin= 2.24205451D-03 Quartic linear search produced a step of 0.20045. Iteration 1 RMS(Cart)= 0.12050416 RMS(Int)= 0.01793503 Iteration 2 RMS(Cart)= 0.03684195 RMS(Int)= 0.00062755 Iteration 3 RMS(Cart)= 0.00095462 RMS(Int)= 0.00020033 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00020033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03150 0.00097 0.00167 0.00055 0.00221 2.03372 R2 2.48890 0.00176 -0.01124 0.02355 0.01231 2.50122 R3 2.89460 -0.00345 -0.01008 -0.01886 -0.02894 2.86566 R4 2.02693 0.00063 0.00068 0.00046 0.00113 2.02807 R5 2.01832 0.00164 0.00365 0.01091 0.01456 2.03288 R6 2.04466 0.00078 0.00352 -0.00396 -0.00044 2.04422 R7 2.04659 0.00136 0.00393 -0.00257 0.00136 2.04795 R8 2.94534 -0.00003 -0.00322 -0.02092 -0.02415 2.92120 R9 2.04411 0.00177 0.00343 -0.00072 0.00271 2.04682 R10 2.04824 0.00142 0.00418 -0.00284 0.00134 2.04957 R11 2.87828 -0.00423 -0.00575 -0.00886 -0.01461 2.86367 R12 2.01572 0.00170 0.00466 0.01342 0.01808 2.03380 R13 2.49056 0.00072 -0.01065 0.02122 0.01057 2.50113 R14 2.02824 0.00093 0.00095 0.00111 0.00206 2.03030 R15 2.02682 0.00054 0.00072 0.00029 0.00101 2.02783 A1 2.05576 -0.00077 0.00405 0.02006 0.02367 2.07944 A2 2.00815 -0.00242 -0.00541 0.02340 0.01756 2.02572 A3 2.21926 0.00318 0.00158 -0.04357 -0.04242 2.17685 A4 2.09665 0.00153 0.00266 0.01356 0.01607 2.11272 A5 2.13642 0.00241 0.00318 -0.00119 0.00184 2.13825 A6 2.05005 -0.00395 -0.00578 -0.01275 -0.01868 2.03137 A7 1.87692 -0.00083 0.00509 0.01067 0.01538 1.89230 A8 1.89307 0.00102 0.00256 0.04137 0.04425 1.93732 A9 2.03005 0.00253 -0.00733 -0.05060 -0.05762 1.97244 A10 1.89786 -0.00151 -0.00465 -0.02942 -0.03434 1.86352 A11 1.86012 -0.00204 0.00292 0.00288 0.00578 1.86591 A12 1.90220 0.00050 0.00126 0.02323 0.02511 1.92731 A13 1.86438 0.00000 -0.00139 0.02226 0.02120 1.88558 A14 1.88262 0.00017 0.00140 0.02158 0.02317 1.90579 A15 2.03934 0.00144 -0.00361 -0.05673 -0.05991 1.97942 A16 1.90422 -0.00175 -0.00341 -0.03055 -0.03432 1.86990 A17 1.88032 -0.00051 0.00555 0.02172 0.02750 1.90782 A18 1.88998 0.00041 0.00121 0.02067 0.02207 1.91205 A19 2.07262 -0.00431 -0.00872 -0.02762 -0.03637 2.03625 A20 2.13058 0.00470 0.00857 0.01771 0.02624 2.15683 A21 2.07947 -0.00040 0.00006 0.00987 0.00989 2.08936 A22 2.11554 0.00201 0.00359 0.00824 0.01181 2.12734 A23 2.11258 0.00160 0.00320 0.00634 0.00952 2.12210 A24 2.05504 -0.00361 -0.00680 -0.01450 -0.02132 2.03372 D1 0.00247 -0.00101 -0.00470 -0.02779 -0.03263 -0.03016 D2 3.13091 -0.00288 -0.00138 -0.06347 -0.06498 3.06593 D3 -3.13531 0.00063 0.00644 0.01145 0.01803 -3.11728 D4 -0.00687 -0.00123 0.00976 -0.02423 -0.01432 -0.02119 D5 -0.05042 -0.00177 0.00175 -0.22088 -0.21905 -0.26948 D6 -2.10006 -0.00007 0.00320 -0.21384 -0.21106 -2.31111 D7 2.03258 -0.00339 0.00475 -0.24164 -0.23685 1.79573 D8 3.08745 -0.00337 -0.00937 -0.25920 -0.26830 2.81916 D9 1.03782 -0.00167 -0.00792 -0.25216 -0.26030 0.77752 D10 -1.11273 -0.00499 -0.00638 -0.27996 -0.28609 -1.39882 D11 -3.10721 0.00299 -0.00271 0.08281 0.07990 -3.02731 D12 -1.06215 0.00104 -0.00670 0.06961 0.06289 -0.99926 D13 1.07038 0.00272 -0.00649 0.07452 0.06790 1.13828 D14 -1.01513 0.00200 0.00148 0.06686 0.06835 -0.94679 D15 1.02992 0.00005 -0.00251 0.05367 0.05134 1.08126 D16 -3.12073 0.00173 -0.00230 0.05857 0.05635 -3.06438 D17 1.03019 -0.00062 -0.00177 0.04574 0.04392 1.07410 D18 3.07524 -0.00257 -0.00576 0.03255 0.02691 3.10215 D19 -1.07541 -0.00089 -0.00555 0.03745 0.03192 -1.04349 D20 -0.61977 -0.00171 -0.01636 -0.13458 -0.15094 -0.77072 D21 2.55627 -0.00148 -0.01001 -0.13362 -0.14377 2.41250 D22 -2.71692 -0.00227 -0.01650 -0.14266 -0.15888 -2.87579 D23 0.45913 -0.00204 -0.01015 -0.14170 -0.15170 0.30742 D24 1.50893 -0.00014 -0.01607 -0.12943 -0.14558 1.36336 D25 -1.59821 0.00009 -0.00972 -0.12847 -0.13840 -1.73661 D26 -0.03228 -0.00035 -0.00618 -0.00334 -0.00962 -0.04190 D27 3.10218 0.00002 -0.00760 0.01181 0.00411 3.10630 D28 -3.13929 -0.00004 0.00020 -0.00167 -0.00137 -3.14066 D29 -0.00483 0.00033 -0.00121 0.01348 0.01236 0.00753 Item Value Threshold Converged? Maximum Force 0.004988 0.000450 NO RMS Force 0.002037 0.000300 NO Maximum Displacement 0.515295 0.001800 NO RMS Displacement 0.131611 0.001200 NO Predicted change in Energy=-4.936658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290775 2.546083 -0.044191 2 1 0 -2.329134 2.571517 -0.325905 3 6 0 -0.700895 3.665209 0.345013 4 1 0 -1.233807 4.596681 0.356795 5 1 0 0.313346 3.690059 0.702712 6 6 0 -0.627930 1.182337 -0.065048 7 1 0 -1.401280 0.426944 -0.103905 8 1 0 -0.067090 1.009134 0.845954 9 6 0 0.273202 0.967280 -1.302507 10 1 0 0.609651 -0.062258 -1.297496 11 1 0 -0.316915 1.106280 -2.201824 12 6 0 1.476615 1.887565 -1.338296 13 1 0 1.301829 2.921042 -1.094012 14 6 0 2.689341 1.493303 -1.692715 15 1 0 2.902775 0.470876 -1.944508 16 1 0 3.512889 2.179796 -1.737439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076196 0.000000 3 C 1.323587 2.073030 0.000000 4 H 2.090212 2.401480 1.073207 0.000000 5 H 2.107071 3.048260 1.075756 1.826281 0.000000 6 C 1.516444 2.211778 2.517564 3.493248 2.786418 7 H 2.122858 2.347209 3.343415 4.198452 3.773392 8 H 2.156844 2.988501 2.776218 3.804076 2.711569 9 C 2.553821 3.209280 3.307871 4.265784 3.381721 10 H 3.462057 4.064138 4.278946 5.276432 4.262454 11 H 2.770707 3.116892 3.630694 4.423813 3.938206 12 C 3.125188 3.997055 3.276446 4.190349 2.961062 13 H 2.822111 3.727739 2.575942 3.367797 2.190137 14 C 4.434783 5.311855 4.512562 5.405787 4.026060 15 H 5.050104 5.865615 5.332177 6.279297 4.906735 16 H 5.106510 6.022882 4.929406 5.723485 4.297943 6 7 8 9 10 6 C 0.000000 7 H 1.081757 0.000000 8 H 1.083727 1.738171 0.000000 9 C 1.545831 2.128966 2.175646 0.000000 10 H 2.144657 2.389104 2.490028 1.083131 0.000000 11 H 2.160631 2.457358 3.059543 1.084588 1.744081 12 C 2.558831 3.455345 2.815247 1.515390 2.134269 13 H 2.793892 3.808888 3.048409 2.217820 3.069299 14 C 3.708138 4.516040 3.778515 2.503336 2.626991 15 H 4.062564 4.681307 4.110535 2.751951 2.441573 16 H 4.575828 5.467173 4.567343 3.486393 3.694476 11 12 13 14 15 11 H 0.000000 12 C 2.138419 0.000000 13 H 2.672254 1.076243 0.000000 14 C 3.073525 1.323541 2.078960 0.000000 15 H 3.291862 2.099627 3.047898 1.074388 0.000000 16 H 4.004434 2.095502 2.419139 1.073082 1.826341 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 -1.812338 -0.110875 -0.182938 2 1 0 -2.545499 -0.576330 -0.818567 3 6 0 -1.905887 1.185532 0.066980 4 1 0 -2.682284 1.779932 -0.375366 5 1 0 -1.244567 1.692413 0.747404 6 6 0 -0.770122 -1.033574 0.418739 7 1 0 -1.114387 -2.053561 0.312405 8 1 0 -0.656565 -0.850974 1.480919 9 6 0 0.599024 -0.944624 -0.293386 10 1 0 1.242297 -1.711976 0.119583 11 1 0 0.468559 -1.169562 -1.346341 12 6 0 1.269555 0.405953 -0.142599 13 1 0 0.645609 1.272640 -0.276182 14 6 0 2.562864 0.558818 0.093500 15 1 0 3.217843 -0.281594 0.231413 16 1 0 3.010416 1.531637 0.162955 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6775450 2.0969292 1.6989929 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 218.8594390993 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= 9.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.011151 0.000322 -0.006195 Ang= 1.46 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723190. 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) = -231.686426741 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004849059 0.005683697 0.008120233 2 1 0.001684234 0.000946839 -0.004004805 3 6 -0.006555308 -0.005727738 0.001585523 4 1 0.000711064 0.000927384 -0.000671758 5 1 -0.002058402 -0.000149482 -0.000459666 6 6 -0.005335542 0.000047430 -0.000334132 7 1 -0.002043916 -0.001731426 0.001844944 8 1 0.002791649 0.002360706 -0.001297523 9 6 0.005506615 0.001688080 0.001278628 10 1 0.001456008 -0.001082389 -0.001481029 11 1 -0.001630347 0.002142254 -0.000111967 12 6 0.007743692 -0.004591903 -0.006060317 13 1 -0.000063371 -0.003565778 -0.002773052 14 6 -0.007828842 0.003151381 0.004722143 15 1 0.000278021 0.000005949 -0.000473967 16 1 0.000495384 -0.000105003 0.000116746 ------------------------------------------------------------------- Cartesian Forces: Max 0.008120233 RMS 0.003416108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009522495 RMS 0.002938163 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.96D-03 DEPred=-4.94D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.49D-01 DXNew= 8.4853D-01 2.2457D+00 Trust test= 1.00D+00 RLast= 7.49D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00148 0.00233 0.00280 0.01252 0.01509 Eigenvalues --- 0.02655 0.02681 0.02693 0.02823 0.03839 Eigenvalues --- 0.04614 0.05334 0.06377 0.09219 0.09328 Eigenvalues --- 0.12861 0.12870 0.13758 0.15998 0.16000 Eigenvalues --- 0.16001 0.16047 0.16713 0.20615 0.22124 Eigenvalues --- 0.22372 0.27593 0.28570 0.29374 0.36834 Eigenvalues --- 0.37088 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37363 0.37937 0.53910 Eigenvalues --- 0.63764 1.22274 RFO step: Lambda=-4.02058216D-03 EMin= 1.47818010D-03 Quartic linear search produced a step of 0.44373. Iteration 1 RMS(Cart)= 0.14143068 RMS(Int)= 0.03130678 Iteration 2 RMS(Cart)= 0.04640499 RMS(Int)= 0.00147553 Iteration 3 RMS(Cart)= 0.00173935 RMS(Int)= 0.00020799 Iteration 4 RMS(Cart)= 0.00000141 RMS(Int)= 0.00020798 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03372 -0.00055 0.00098 -0.00095 0.00004 2.03375 R2 2.50122 -0.00757 0.00546 -0.01260 -0.00714 2.49408 R3 2.86566 0.00217 -0.01284 -0.00585 -0.01869 2.84697 R4 2.02807 0.00044 0.00050 0.00137 0.00187 2.02994 R5 2.03288 -0.00210 0.00646 0.00091 0.00737 2.04026 R6 2.04422 0.00260 -0.00019 0.00711 0.00691 2.05114 R7 2.04795 -0.00002 0.00060 0.00026 0.00086 2.04881 R8 2.92120 0.00763 -0.01071 0.01322 0.00251 2.92371 R9 2.04682 0.00147 0.00120 0.00458 0.00579 2.05261 R10 2.04957 0.00125 0.00059 0.00380 0.00439 2.05396 R11 2.86367 -0.00250 -0.00648 -0.01241 -0.01889 2.84478 R12 2.03380 -0.00404 0.00802 -0.00251 0.00552 2.03932 R13 2.50113 -0.00854 0.00469 -0.01454 -0.00985 2.49128 R14 2.03030 0.00016 0.00092 0.00082 0.00174 2.03204 R15 2.02783 0.00031 0.00045 0.00102 0.00146 2.02929 A1 2.07944 -0.00305 0.01050 0.00377 0.01348 2.09291 A2 2.02572 -0.00232 0.00779 0.00688 0.01388 2.03960 A3 2.17685 0.00540 -0.01882 -0.00664 -0.02626 2.15058 A4 2.11272 0.00111 0.00713 0.01439 0.02118 2.13390 A5 2.13825 -0.00061 0.00082 -0.00964 -0.00916 2.12909 A6 2.03137 -0.00048 -0.00829 -0.00257 -0.01119 2.02019 A7 1.89230 -0.00272 0.00683 0.01646 0.02329 1.91560 A8 1.93732 -0.00292 0.01964 -0.01346 0.00588 1.94320 A9 1.97244 0.00880 -0.02557 -0.00799 -0.03349 1.93895 A10 1.86352 0.00175 -0.01524 0.00848 -0.00691 1.85661 A11 1.86591 -0.00268 0.00257 0.01700 0.01981 1.88571 A12 1.92731 -0.00261 0.01114 -0.01742 -0.00620 1.92111 A13 1.88558 -0.00167 0.00941 0.01428 0.02394 1.90952 A14 1.90579 -0.00335 0.01028 -0.00980 0.00040 1.90619 A15 1.97942 0.00952 -0.02659 -0.00058 -0.02698 1.95244 A16 1.86990 0.00162 -0.01523 0.00288 -0.01252 1.85738 A17 1.90782 -0.00400 0.01220 0.00260 0.01509 1.92290 A18 1.91205 -0.00249 0.00979 -0.00884 0.00087 1.91291 A19 2.03625 -0.00137 -0.01614 -0.02124 -0.03741 1.99884 A20 2.15683 0.00200 0.01165 0.01759 0.02920 2.18603 A21 2.08936 -0.00062 0.00439 0.00431 0.00866 2.09802 A22 2.12734 0.00024 0.00524 0.00349 0.00871 2.13606 A23 2.12210 0.00023 0.00422 0.00321 0.00742 2.12952 A24 2.03372 -0.00047 -0.00946 -0.00668 -0.01615 2.01757 D1 -0.03016 -0.00062 -0.01448 0.01578 0.00128 -0.02888 D2 3.06593 0.00004 -0.02884 0.07511 0.04626 3.11219 D3 -3.11728 -0.00113 0.00800 -0.07643 -0.06841 3.09750 D4 -0.02119 -0.00047 -0.00635 -0.01709 -0.02343 -0.04462 D5 -0.26948 -0.00338 -0.09720 -0.23351 -0.33055 -0.60002 D6 -2.31111 -0.00222 -0.09365 -0.24601 -0.33985 -2.65096 D7 1.79573 -0.00318 -0.10510 -0.20630 -0.31140 1.48433 D8 2.81916 -0.00292 -0.11905 -0.14393 -0.26280 2.55636 D9 0.77752 -0.00176 -0.11550 -0.15644 -0.27210 0.50542 D10 -1.39882 -0.00271 -0.12695 -0.11672 -0.24366 -1.64248 D11 -3.02731 0.00085 0.03545 -0.05985 -0.02440 -3.05171 D12 -0.99926 0.00007 0.02791 -0.05385 -0.02584 -1.02510 D13 1.13828 0.00096 0.03013 -0.07285 -0.04257 1.09571 D14 -0.94679 0.00089 0.03033 -0.03306 -0.00280 -0.94959 D15 1.08126 0.00011 0.02278 -0.02705 -0.00424 1.07702 D16 -3.06438 0.00099 0.02500 -0.04605 -0.02097 -3.08535 D17 1.07410 0.00012 0.01949 -0.02248 -0.00317 1.07093 D18 3.10215 -0.00066 0.01194 -0.01647 -0.00461 3.09754 D19 -1.04349 0.00022 0.01416 -0.03547 -0.02134 -1.06483 D20 -0.77072 -0.00077 -0.06698 -0.10953 -0.17665 -0.94737 D21 2.41250 -0.00098 -0.06380 -0.12815 -0.19196 2.22054 D22 -2.87579 -0.00212 -0.07050 -0.12921 -0.19967 -3.07547 D23 0.30742 -0.00232 -0.06731 -0.14783 -0.21498 0.09244 D24 1.36336 -0.00033 -0.06460 -0.12911 -0.19379 1.16956 D25 -1.73661 -0.00053 -0.06141 -0.14773 -0.20910 -1.94571 D26 -0.04190 0.00044 -0.00427 0.01993 0.01575 -0.02615 D27 3.10630 0.00030 0.00182 0.01657 0.01849 3.12479 D28 -3.14066 0.00024 -0.00061 0.00133 0.00063 -3.14004 D29 0.00753 0.00011 0.00548 -0.00203 0.00337 0.01090 Item Value Threshold Converged? Maximum Force 0.009522 0.000450 NO RMS Force 0.002938 0.000300 NO Maximum Displacement 0.595803 0.001800 NO RMS Displacement 0.170308 0.001200 NO Predicted change in Energy=-4.476356D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.221911 2.561822 -0.088755 2 1 0 -2.162946 2.657864 -0.602049 3 6 0 -0.661538 3.622092 0.462340 4 1 0 -1.099487 4.600841 0.397903 5 1 0 0.268009 3.559184 1.007909 6 6 0 -0.599616 1.190120 -0.059102 7 1 0 -1.377692 0.435394 -0.003289 8 1 0 0.019355 1.056682 0.820969 9 6 0 0.231468 0.927969 -1.337490 10 1 0 0.591174 -0.096910 -1.330285 11 1 0 -0.412364 1.021509 -2.208184 12 6 0 1.388365 1.883386 -1.459864 13 1 0 1.115379 2.926224 -1.409297 14 6 0 2.646324 1.535266 -1.645182 15 1 0 2.957065 0.507431 -1.702466 16 1 0 3.430234 2.262975 -1.740532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076216 0.000000 3 C 1.319810 2.077712 0.000000 4 H 2.099862 2.430228 1.074197 0.000000 5 H 2.101729 3.051866 1.079657 1.824062 0.000000 6 C 1.506551 2.212027 2.488017 3.477318 2.739298 7 H 2.133839 2.431976 3.299202 4.193960 3.672726 8 H 2.152623 3.057973 2.678350 3.740568 2.521763 9 C 2.518159 3.044113 3.360826 4.274695 3.524986 10 H 3.449279 3.962863 4.314368 5.283354 4.351851 11 H 2.742246 2.884764 3.735883 4.480563 4.152825 12 C 3.025518 3.734632 3.304553 4.126169 3.186440 13 H 2.709159 3.386898 2.672956 3.312997 2.638477 14 C 4.294127 5.047517 4.442797 5.253860 4.097746 15 H 4.928329 5.661253 5.242307 6.133773 4.887776 16 H 4.945719 5.721516 4.841739 5.527829 4.385630 6 7 8 9 10 6 C 0.000000 7 H 1.085416 0.000000 8 H 1.084184 1.736991 0.000000 9 C 1.547159 2.147584 2.172672 0.000000 10 H 2.165718 2.433248 2.507119 1.086194 0.000000 11 H 2.163804 2.477287 3.059965 1.086911 1.740303 12 C 2.528799 3.445194 2.785646 1.505394 2.138662 13 H 2.788959 3.794271 3.109749 2.186202 3.069262 14 C 3.629174 4.483105 3.634819 2.508987 2.643256 15 H 3.977021 4.656448 3.911463 2.781895 2.470058 16 H 4.496434 5.429016 4.432891 3.489526 3.714515 11 12 13 14 15 11 H 0.000000 12 C 2.132004 0.000000 13 H 2.569077 1.079162 0.000000 14 C 3.152220 1.318329 2.081874 0.000000 15 H 3.445733 2.100697 3.054229 1.075307 0.000000 16 H 4.065157 2.095732 2.430673 1.073856 1.818591 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 -1.734487 -0.107622 -0.231792 2 1 0 -2.284451 -0.528221 -1.055732 3 6 0 -1.935849 1.148012 0.121387 4 1 0 -2.619470 1.788853 -0.403861 5 1 0 -1.422491 1.595929 0.958939 6 6 0 -0.741161 -1.008859 0.454337 7 1 0 -1.111877 -2.029002 0.456630 8 1 0 -0.607485 -0.729873 1.493449 9 6 0 0.621384 -0.995776 -0.278466 10 1 0 1.286138 -1.720580 0.182596 11 1 0 0.478152 -1.320254 -1.305877 12 6 0 1.252807 0.370716 -0.263777 13 1 0 0.623900 1.158934 -0.648196 14 6 0 2.477590 0.638602 0.143820 15 1 0 3.134370 -0.119474 0.531434 16 1 0 2.881512 1.633251 0.117560 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4297189 2.1630309 1.7586733 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 219.8848546608 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 0.011977 0.003643 -0.009082 Ang= 1.77 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723230. 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) = -231.689970234 A.U. after 13 cycles NFock= 13 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 0.002547073 0.005566366 0.007475692 2 1 0.001545851 -0.000214789 -0.001940878 3 6 -0.001518327 0.000649325 0.001642360 4 1 -0.001122733 -0.000750762 0.000270144 5 1 -0.003171048 -0.000775402 -0.002308659 6 6 -0.005476620 -0.006082462 0.000913076 7 1 -0.001235398 0.000415946 -0.000101609 8 1 0.002302582 0.003347692 -0.001752426 9 6 0.003613282 -0.005098047 -0.002169534 10 1 0.000758121 0.000937645 0.001018771 11 1 -0.001094200 0.002350972 0.000681857 12 6 0.002880836 0.003473536 -0.005107844 13 1 0.003212971 -0.003946622 -0.000661338 14 6 -0.001148263 -0.000485839 0.002089113 15 1 -0.001221905 -0.000131064 -0.000157447 16 1 -0.000872221 0.000743505 0.000108722 ------------------------------------------------------------------- Cartesian Forces: Max 0.007475692 RMS 0.002688657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010900984 RMS 0.002972378 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.54D-03 DEPred=-4.48D-03 R= 7.92D-01 TightC=F SS= 1.41D+00 RLast= 8.84D-01 DXNew= 1.4270D+00 2.6512D+00 Trust test= 7.92D-01 RLast= 8.84D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00260 0.00395 0.01291 0.01529 Eigenvalues --- 0.02680 0.02690 0.02792 0.02814 0.04014 Eigenvalues --- 0.04500 0.05333 0.06295 0.08937 0.09155 Eigenvalues --- 0.12581 0.12697 0.14386 0.16000 0.16000 Eigenvalues --- 0.16004 0.16190 0.16365 0.20811 0.22048 Eigenvalues --- 0.22110 0.27526 0.28614 0.28695 0.36794 Eigenvalues --- 0.37141 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37248 0.37272 0.37643 0.53873 Eigenvalues --- 0.64593 0.99500 RFO step: Lambda=-1.91917459D-03 EMin= 2.30572547D-03 Quartic linear search produced a step of 0.25800. Iteration 1 RMS(Cart)= 0.07056580 RMS(Int)= 0.00211555 Iteration 2 RMS(Cart)= 0.00280983 RMS(Int)= 0.00015547 Iteration 3 RMS(Cart)= 0.00000310 RMS(Int)= 0.00015545 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03375 -0.00045 0.00001 -0.00198 -0.00197 2.03178 R2 2.49408 -0.00334 -0.00184 0.00063 -0.00121 2.49287 R3 2.84697 0.00468 -0.00482 0.01092 0.00610 2.85307 R4 2.02994 -0.00024 0.00048 -0.00139 -0.00090 2.02904 R5 2.04026 -0.00385 0.00190 -0.00689 -0.00499 2.03527 R6 2.05114 0.00059 0.00178 -0.00084 0.00095 2.05209 R7 2.04881 -0.00052 0.00022 -0.00391 -0.00369 2.04513 R8 2.92371 0.00713 0.00065 0.01344 0.01409 2.93780 R9 2.05261 -0.00063 0.00149 -0.00435 -0.00285 2.04975 R10 2.05396 0.00030 0.00113 -0.00169 -0.00056 2.05341 R11 2.84478 0.00227 -0.00487 0.01199 0.00711 2.85189 R12 2.03932 -0.00466 0.00142 -0.00735 -0.00593 2.03339 R13 2.49128 -0.00341 -0.00254 0.00066 -0.00188 2.48940 R14 2.03204 -0.00022 0.00045 -0.00129 -0.00084 2.03119 R15 2.02929 -0.00014 0.00038 -0.00098 -0.00060 2.02869 A1 2.09291 -0.00293 0.00348 0.00349 0.00675 2.09966 A2 2.03960 -0.00428 0.00358 -0.00238 0.00099 2.04059 A3 2.15058 0.00722 -0.00678 -0.00112 -0.00811 2.14247 A4 2.13390 -0.00062 0.00547 -0.00119 0.00415 2.13805 A5 2.12909 -0.00076 -0.00236 -0.01578 -0.01827 2.11082 A6 2.02019 0.00139 -0.00289 0.01697 0.01396 2.03414 A7 1.91560 -0.00407 0.00601 0.00163 0.00770 1.92330 A8 1.94320 -0.00358 0.00152 -0.02167 -0.02078 1.92242 A9 1.93895 0.01090 -0.00864 0.00239 -0.00662 1.93233 A10 1.85661 0.00294 -0.00178 0.02729 0.02573 1.88234 A11 1.88571 -0.00328 0.00511 0.01453 0.01977 1.90548 A12 1.92111 -0.00335 -0.00160 -0.02200 -0.02407 1.89704 A13 1.90952 -0.00312 0.00618 -0.00614 0.00005 1.90957 A14 1.90619 -0.00346 0.00010 -0.00773 -0.00769 1.89850 A15 1.95244 0.00993 -0.00696 0.00024 -0.00676 1.94568 A16 1.85738 0.00254 -0.00323 0.02096 0.01774 1.87512 A17 1.92290 -0.00412 0.00389 -0.00737 -0.00345 1.91945 A18 1.91291 -0.00218 0.00022 0.00101 0.00114 1.91405 A19 1.99884 0.00356 -0.00965 0.01734 0.00733 2.00617 A20 2.18603 -0.00274 0.00753 -0.01442 -0.00723 2.17879 A21 2.09802 -0.00081 0.00223 -0.00191 -0.00002 2.09800 A22 2.13606 -0.00082 0.00225 -0.00779 -0.00556 2.13050 A23 2.12952 -0.00075 0.00191 -0.00689 -0.00499 2.12453 A24 2.01757 0.00157 -0.00417 0.01477 0.01058 2.02816 D1 -0.02888 0.00052 0.00033 0.03713 0.03748 0.00860 D2 3.11219 -0.00010 0.01194 0.04633 0.05829 -3.11271 D3 3.09750 0.00107 -0.01765 0.03676 0.01909 3.11659 D4 -0.04462 0.00046 -0.00605 0.04597 0.03990 -0.00473 D5 -0.60002 -0.00169 -0.08528 -0.05245 -0.13773 -0.73775 D6 -2.65096 -0.00059 -0.08768 -0.07397 -0.16150 -2.81246 D7 1.48433 -0.00153 -0.08034 -0.03182 -0.11227 1.37206 D8 2.55636 -0.00224 -0.06780 -0.05214 -0.11997 2.43638 D9 0.50542 -0.00114 -0.07020 -0.07366 -0.14374 0.36168 D10 -1.64248 -0.00207 -0.06286 -0.03151 -0.09452 -1.73700 D11 -3.05171 0.00103 -0.00630 0.04682 0.04066 -3.01105 D12 -1.02510 0.00038 -0.00667 0.06416 0.05761 -0.96750 D13 1.09571 0.00177 -0.01098 0.06030 0.04949 1.14521 D14 -0.94959 0.00052 -0.00072 0.05956 0.05887 -0.89071 D15 1.07702 -0.00013 -0.00109 0.07690 0.07582 1.15284 D16 -3.08535 0.00126 -0.00541 0.07304 0.06771 -3.01764 D17 1.07093 0.00038 -0.00082 0.08845 0.08744 1.15838 D18 3.09754 -0.00027 -0.00119 0.10579 0.10439 -3.08125 D19 -1.06483 0.00112 -0.00550 0.10194 0.09628 -0.96855 D20 -0.94737 -0.00050 -0.04558 -0.03621 -0.08178 -1.02915 D21 2.22054 -0.00102 -0.04953 -0.08091 -0.13046 2.09008 D22 -3.07547 -0.00042 -0.05152 -0.02337 -0.07487 3.13285 D23 0.09244 -0.00093 -0.05547 -0.06807 -0.12355 -0.03111 D24 1.16956 0.00019 -0.05000 -0.04513 -0.09511 1.07446 D25 -1.94571 -0.00032 -0.05395 -0.08983 -0.14379 -2.08950 D26 -0.02615 0.00058 0.00406 0.03334 0.03738 0.01123 D27 3.12479 0.00028 0.00477 0.02207 0.02682 -3.13158 D28 -3.14004 -0.00002 0.00016 -0.01397 -0.01379 3.12936 D29 0.01090 -0.00032 0.00087 -0.02524 -0.02435 -0.01345 Item Value Threshold Converged? Maximum Force 0.010901 0.000450 NO RMS Force 0.002972 0.000300 NO Maximum Displacement 0.227861 0.001800 NO RMS Displacement 0.070544 0.001200 NO Predicted change in Energy=-1.319869D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219685 2.562729 -0.090396 2 1 0 -2.130157 2.652941 -0.655104 3 6 0 -0.699804 3.617638 0.507182 4 1 0 -1.156166 4.588578 0.463792 5 1 0 0.225574 3.544673 1.053364 6 6 0 -0.566581 1.201872 -0.059486 7 1 0 -1.317633 0.428447 0.070706 8 1 0 0.122891 1.138121 0.772256 9 6 0 0.215790 0.937382 -1.376591 10 1 0 0.564053 -0.089798 -1.388921 11 1 0 -0.461878 1.061536 -2.216879 12 6 0 1.385124 1.880049 -1.523536 13 1 0 1.127772 2.924827 -1.529876 14 6 0 2.645330 1.507312 -1.614694 15 1 0 2.936969 0.472873 -1.600183 16 1 0 3.440221 2.222669 -1.709007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075171 0.000000 3 C 1.319170 2.080255 0.000000 4 H 2.101243 2.438703 1.073719 0.000000 5 H 2.088342 3.043603 1.077016 1.829356 0.000000 6 C 1.509779 2.214753 2.484912 3.477241 2.711947 7 H 2.142594 2.476968 3.277677 4.181779 3.613581 8 H 2.139202 3.067289 2.625852 3.692802 2.425089 9 C 2.521238 2.994521 3.401571 4.312830 3.564091 10 H 3.450187 3.914061 4.351738 5.317791 4.391890 11 H 2.711048 2.784756 3.743097 4.484200 4.163298 12 C 3.050405 3.702531 3.389684 4.212334 3.279625 13 H 2.777368 3.384265 2.823053 3.458201 2.805584 14 C 4.286692 5.003855 4.488403 5.316548 4.138187 15 H 4.891290 5.596574 5.249443 6.160582 4.881488 16 H 4.944721 5.685505 4.898697 5.607616 4.439858 6 7 8 9 10 6 C 0.000000 7 H 1.085917 0.000000 8 H 1.082234 1.752403 0.000000 9 C 1.554614 2.169117 2.160201 0.000000 10 H 2.171208 2.437177 2.524499 1.084683 0.000000 11 H 2.164486 2.523125 3.046760 1.086615 1.750320 12 C 2.532296 3.457406 2.722931 1.509158 2.138358 13 H 2.828684 3.843668 3.082518 2.192064 3.070116 14 C 3.581667 4.439549 3.492353 2.506826 2.633144 15 H 3.896158 4.571157 3.740328 2.769580 2.447847 16 H 4.451675 5.387373 4.282241 3.487036 3.704362 11 12 13 14 15 11 H 0.000000 12 C 2.135909 0.000000 13 H 2.543780 1.076025 0.000000 14 C 3.196261 1.317332 2.078347 0.000000 15 H 3.504140 2.096245 3.047985 1.074861 0.000000 16 H 4.102749 2.091701 2.423331 1.073537 1.823977 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 -1.730220 -0.130514 -0.231353 2 1 0 -2.221684 -0.572901 -1.079145 3 6 0 -2.000790 1.111448 0.121536 4 1 0 -2.712778 1.718721 -0.404930 5 1 0 -1.495294 1.573585 0.952719 6 6 0 -0.707475 -0.978962 0.485277 7 1 0 -1.071557 -1.996670 0.589825 8 1 0 -0.527889 -0.587257 1.478024 9 6 0 0.637226 -0.995283 -0.294683 10 1 0 1.311005 -1.711296 0.163451 11 1 0 0.448062 -1.330267 -1.310919 12 6 0 1.277310 0.371153 -0.321159 13 1 0 0.677922 1.144464 -0.768992 14 6 0 2.464120 0.655906 0.174582 15 1 0 3.082970 -0.090618 0.638320 16 1 0 2.868218 1.649754 0.136447 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4743226 2.1277785 1.7556533 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 219.5562832715 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.008265 0.000195 -0.006665 Ang= 1.22 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723156. 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) = -231.691327424 A.U. after 11 cycles NFock= 11 Conv=0.68D-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 0.003470546 0.003166232 0.005786562 2 1 -0.000486639 -0.000626893 -0.000215086 3 6 -0.001146218 -0.000585160 -0.001186183 4 1 -0.000199898 -0.000368573 -0.000292396 5 1 -0.002618634 0.000826670 0.000873327 6 6 -0.000488138 -0.000298056 -0.002899063 7 1 0.000071923 0.000568397 -0.000603347 8 1 0.000359892 0.000163261 0.000679290 9 6 0.000540098 -0.002184475 -0.000970965 10 1 0.000346473 0.000124112 0.000153760 11 1 -0.000215764 0.000296826 -0.000069189 12 6 0.000369115 0.000200922 -0.000224506 13 1 0.001598665 -0.001426408 -0.001026777 14 6 -0.001378336 0.000092262 0.000089160 15 1 -0.000194047 -0.000013497 -0.000156324 16 1 -0.000029038 0.000064381 0.000061737 ------------------------------------------------------------------- Cartesian Forces: Max 0.005786562 RMS 0.001384915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007861341 RMS 0.002054428 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.36D-03 DEPred=-1.32D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.88D-01 DXNew= 2.4000D+00 1.4652D+00 Trust test= 1.03D+00 RLast= 4.88D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00318 0.00363 0.01328 0.01543 Eigenvalues --- 0.02674 0.02689 0.02795 0.03009 0.04122 Eigenvalues --- 0.04599 0.05368 0.06189 0.08833 0.09059 Eigenvalues --- 0.12559 0.12645 0.14092 0.15985 0.16000 Eigenvalues --- 0.16012 0.16088 0.16529 0.20701 0.22051 Eigenvalues --- 0.23250 0.27464 0.28365 0.28753 0.36820 Eigenvalues --- 0.37031 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37241 0.37382 0.37526 0.53878 Eigenvalues --- 0.62760 0.77310 RFO step: Lambda=-7.20665876D-04 EMin= 2.32796124D-03 Quartic linear search produced a step of 0.27009. Iteration 1 RMS(Cart)= 0.05945364 RMS(Int)= 0.00159948 Iteration 2 RMS(Cart)= 0.00217233 RMS(Int)= 0.00004389 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00004386 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03178 0.00047 -0.00053 0.00101 0.00047 2.03225 R2 2.49287 -0.00194 -0.00033 -0.00105 -0.00137 2.49150 R3 2.85307 0.00250 0.00165 0.00455 0.00620 2.85927 R4 2.02904 -0.00024 -0.00024 -0.00113 -0.00137 2.02766 R5 2.03527 -0.00186 -0.00135 -0.00312 -0.00447 2.03080 R6 2.05209 -0.00053 0.00026 -0.00255 -0.00229 2.04979 R7 2.04513 0.00074 -0.00100 0.00077 -0.00023 2.04490 R8 2.93780 0.00282 0.00381 0.00464 0.00845 2.94625 R9 2.04975 -0.00001 -0.00077 -0.00129 -0.00206 2.04769 R10 2.05341 0.00022 -0.00015 -0.00040 -0.00055 2.05285 R11 2.85189 -0.00027 0.00192 -0.00026 0.00166 2.85355 R12 2.03339 -0.00176 -0.00160 -0.00177 -0.00337 2.03002 R13 2.48940 -0.00157 -0.00051 -0.00041 -0.00092 2.48847 R14 2.03119 -0.00004 -0.00023 -0.00044 -0.00067 2.03052 R15 2.02869 0.00002 -0.00016 -0.00021 -0.00037 2.02832 A1 2.09966 -0.00323 0.00182 -0.00280 -0.00100 2.09867 A2 2.04059 -0.00461 0.00027 -0.01196 -0.01171 2.02888 A3 2.14247 0.00786 -0.00219 0.01479 0.01258 2.15506 A4 2.13805 -0.00138 0.00112 -0.00555 -0.00453 2.13352 A5 2.11082 0.00187 -0.00493 0.00378 -0.00125 2.10957 A6 2.03414 -0.00046 0.00377 0.00227 0.00594 2.04008 A7 1.92330 -0.00284 0.00208 -0.00586 -0.00377 1.91953 A8 1.92242 -0.00202 -0.00561 -0.00297 -0.00872 1.91370 A9 1.93233 0.00780 -0.00179 0.00576 0.00387 1.93620 A10 1.88234 0.00123 0.00695 0.00756 0.01458 1.89692 A11 1.90548 -0.00356 0.00534 -0.00770 -0.00234 1.90314 A12 1.89704 -0.00078 -0.00650 0.00332 -0.00330 1.89374 A13 1.90957 -0.00151 0.00001 0.00163 0.00161 1.91118 A14 1.89850 -0.00129 -0.00208 0.00044 -0.00167 1.89683 A15 1.94568 0.00499 -0.00183 -0.00955 -0.01142 1.93426 A16 1.87512 0.00084 0.00479 0.00769 0.01248 1.88760 A17 1.91945 -0.00210 -0.00093 -0.00017 -0.00113 1.91833 A18 1.91405 -0.00107 0.00031 0.00061 0.00086 1.91491 A19 2.00617 0.00210 0.00198 0.00785 0.00973 2.01590 A20 2.17879 -0.00154 -0.00195 -0.00693 -0.00898 2.16981 A21 2.09800 -0.00055 0.00000 -0.00052 -0.00063 2.09738 A22 2.13050 -0.00019 -0.00150 -0.00274 -0.00425 2.12625 A23 2.12453 0.00003 -0.00135 -0.00080 -0.00216 2.12237 A24 2.02816 0.00017 0.00286 0.00353 0.00638 2.03454 D1 0.00860 -0.00042 0.01012 0.00069 0.01082 0.01942 D2 -3.11271 -0.00201 0.01574 -0.02946 -0.01371 -3.12642 D3 3.11659 0.00032 0.00516 0.00125 0.00640 3.12299 D4 -0.00473 -0.00127 0.01078 -0.02889 -0.01813 -0.02285 D5 -0.73775 -0.00076 -0.03720 -0.05162 -0.08882 -0.82657 D6 -2.81246 0.00075 -0.04362 -0.05546 -0.09903 -2.91148 D7 1.37206 -0.00199 -0.03032 -0.06138 -0.09173 1.28033 D8 2.43638 -0.00149 -0.03240 -0.05232 -0.08474 2.35165 D9 0.36168 0.00002 -0.03882 -0.05615 -0.09494 0.26673 D10 -1.73700 -0.00272 -0.02553 -0.06207 -0.08764 -1.82463 D11 -3.01105 0.00128 0.01098 -0.04295 -0.03194 -3.04299 D12 -0.96750 0.00070 0.01556 -0.03256 -0.01698 -0.98448 D13 1.14521 0.00167 0.01337 -0.03756 -0.02415 1.12106 D14 -0.89071 0.00039 0.01590 -0.05162 -0.03571 -0.92642 D15 1.15284 -0.00019 0.02048 -0.04123 -0.02075 1.13210 D16 -3.01764 0.00079 0.01829 -0.04623 -0.02791 -3.04555 D17 1.15838 -0.00058 0.02362 -0.04501 -0.02143 1.13695 D18 -3.08125 -0.00116 0.02820 -0.03461 -0.00647 -3.08772 D19 -0.96855 -0.00018 0.02600 -0.03961 -0.01364 -0.98218 D20 -1.02915 -0.00066 -0.02209 -0.04534 -0.06742 -1.09656 D21 2.09008 -0.00031 -0.03523 -0.02455 -0.05978 2.03030 D22 3.13285 -0.00063 -0.02022 -0.04091 -0.06114 3.07170 D23 -0.03111 -0.00029 -0.03337 -0.02012 -0.05350 -0.08461 D24 1.07446 0.00024 -0.02569 -0.05056 -0.07625 0.99821 D25 -2.08950 0.00059 -0.03884 -0.02977 -0.06861 -2.15811 D26 0.01123 -0.00005 0.01010 -0.00232 0.00777 0.01900 D27 -3.13158 -0.00015 0.00724 -0.00756 -0.00032 -3.13190 D28 3.12936 0.00035 -0.00372 0.01958 0.01586 -3.13796 D29 -0.01345 0.00025 -0.00658 0.01434 0.00777 -0.00568 Item Value Threshold Converged? Maximum Force 0.007861 0.000450 NO RMS Force 0.002054 0.000300 NO Maximum Displacement 0.241021 0.001800 NO RMS Displacement 0.059080 0.001200 NO Predicted change in Energy=-4.409561D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.186781 2.580496 -0.096480 2 1 0 -2.056126 2.686402 -0.720624 3 6 0 -0.707894 3.620511 0.557226 4 1 0 -1.167216 4.588945 0.507511 5 1 0 0.168312 3.529198 1.172695 6 6 0 -0.548737 1.208907 -0.064998 7 1 0 -1.309410 0.449520 0.080915 8 1 0 0.156877 1.154583 0.753616 9 6 0 0.212210 0.917822 -1.394275 10 1 0 0.574279 -0.103467 -1.387658 11 1 0 -0.481657 1.025528 -2.223156 12 6 0 1.368858 1.872389 -1.570823 13 1 0 1.103387 2.909702 -1.657419 14 6 0 2.633772 1.507853 -1.605263 15 1 0 2.929023 0.477878 -1.524369 16 1 0 3.422924 2.225582 -1.724272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075422 0.000000 3 C 1.318444 2.079228 0.000000 4 H 2.097392 2.432724 1.072993 0.000000 5 H 2.084974 3.040244 1.074652 1.830073 0.000000 6 C 1.513060 2.210217 2.495662 3.483524 2.725765 7 H 2.141861 2.490721 3.262495 4.163777 3.586093 8 H 2.135722 3.068752 2.620534 3.688988 2.411339 9 C 2.530995 2.954155 3.458248 4.358526 3.662042 10 H 3.460077 3.891958 4.392556 5.351934 4.462787 11 H 2.727248 2.737711 3.809940 4.541418 4.268797 12 C 3.034205 3.621599 3.449264 4.258031 3.422458 13 H 2.791017 3.303024 2.947989 3.558429 3.044287 14 C 4.245423 4.915964 4.506264 5.329583 4.228638 15 H 4.837326 5.511379 5.237972 6.148869 4.919984 16 H 4.901536 5.589245 4.920846 5.624565 4.548003 6 7 8 9 10 6 C 0.000000 7 H 1.084704 0.000000 8 H 1.082114 1.760579 0.000000 9 C 1.559086 2.170442 2.161610 0.000000 10 H 2.175528 2.451691 2.518327 1.083591 0.000000 11 H 2.166973 2.515095 3.047221 1.086322 1.757182 12 C 2.526834 3.453392 2.717934 1.510034 2.137501 13 H 2.856225 3.859519 3.128804 2.197960 3.071142 14 C 3.548259 4.417233 3.438621 2.501322 2.623969 15 H 3.841743 4.532335 3.651294 2.755277 2.429295 16 H 4.422772 5.367316 4.237220 3.482502 3.694937 11 12 13 14 15 11 H 0.000000 12 C 2.137082 0.000000 13 H 2.526368 1.074241 0.000000 14 C 3.212526 1.316844 2.076049 0.000000 15 H 3.524339 2.093068 3.043751 1.074507 0.000000 16 H 4.115188 2.089851 2.419245 1.073341 1.827120 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 -1.705391 -0.133585 -0.244711 2 1 0 -2.125888 -0.569713 -1.133253 3 6 0 -2.054505 1.082066 0.127587 4 1 0 -2.770065 1.665003 -0.419653 5 1 0 -1.630175 1.532932 1.005961 6 6 0 -0.682918 -0.970772 0.492186 7 1 0 -1.050764 -1.984092 0.612408 8 1 0 -0.504761 -0.548067 1.472263 9 6 0 0.669049 -1.009071 -0.283357 10 1 0 1.350051 -1.692228 0.210305 11 1 0 0.484096 -1.381784 -1.286837 12 6 0 1.285027 0.367660 -0.356743 13 1 0 0.711979 1.102895 -0.890634 14 6 0 2.434779 0.696982 0.194344 15 1 0 3.031010 -0.017618 0.731391 16 1 0 2.828268 1.692986 0.122213 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4147245 2.1180811 1.7568501 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 219.3115439049 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= 9.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.005494 0.002724 -0.007994 Ang= 1.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723087. 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) = -231.691859112 A.U. after 11 cycles NFock= 11 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 0.002821457 0.000418024 0.002722366 2 1 -0.000812544 -0.000179642 -0.000122969 3 6 -0.002425217 -0.002451356 -0.000456993 4 1 0.000219451 0.000322197 -0.000276078 5 1 -0.000570269 0.001409014 0.000743272 6 6 0.000684231 0.002701707 -0.004023255 7 1 -0.000116912 -0.000270156 0.000503757 8 1 -0.000115942 -0.001283240 0.001007841 9 6 -0.000563925 0.002610943 0.002122991 10 1 -0.000333209 -0.000429466 -0.000119712 11 1 0.000018274 -0.000726622 -0.000295319 12 6 0.000693233 -0.002296897 -0.001870436 13 1 0.000674238 -0.000271194 0.000213457 14 6 -0.001216082 0.000764819 -0.000599961 15 1 0.000549010 0.000004787 0.000271312 16 1 0.000494207 -0.000322916 0.000179726 ------------------------------------------------------------------- Cartesian Forces: Max 0.004023255 RMS 0.001322805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005558999 RMS 0.001471854 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.32D-04 DEPred=-4.41D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-01 DXNew= 2.4642D+00 8.6281D-01 Trust test= 1.21D+00 RLast= 2.88D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00316 0.00333 0.01374 0.01551 Eigenvalues --- 0.02679 0.02705 0.02839 0.03225 0.04214 Eigenvalues --- 0.04566 0.05412 0.06709 0.08842 0.08936 Eigenvalues --- 0.12484 0.12756 0.14266 0.15983 0.16004 Eigenvalues --- 0.16009 0.16188 0.16743 0.20816 0.22272 Eigenvalues --- 0.22758 0.27463 0.28729 0.29342 0.36529 Eigenvalues --- 0.36999 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37240 0.37317 0.37405 0.37608 0.44949 Eigenvalues --- 0.54011 0.67861 RFO step: Lambda=-4.44694535D-04 EMin= 2.34471173D-03 Quartic linear search produced a step of 0.42313. Iteration 1 RMS(Cart)= 0.04536334 RMS(Int)= 0.00090019 Iteration 2 RMS(Cart)= 0.00130410 RMS(Int)= 0.00003133 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00003132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03225 0.00071 0.00020 0.00187 0.00207 2.03433 R2 2.49150 -0.00157 -0.00058 -0.00092 -0.00151 2.48999 R3 2.85927 -0.00017 0.00262 -0.00426 -0.00164 2.85763 R4 2.02766 0.00021 -0.00058 0.00033 -0.00025 2.02741 R5 2.03080 -0.00016 -0.00189 0.00080 -0.00109 2.02971 R6 2.04979 0.00034 -0.00097 0.00048 -0.00049 2.04930 R7 2.04490 0.00075 -0.00010 0.00068 0.00059 2.04549 R8 2.94625 0.00036 0.00358 -0.00132 0.00225 2.94850 R9 2.04769 0.00029 -0.00087 -0.00037 -0.00124 2.04645 R10 2.05285 0.00014 -0.00023 -0.00079 -0.00103 2.05182 R11 2.85355 -0.00021 0.00070 -0.00043 0.00027 2.85382 R12 2.03002 -0.00045 -0.00143 0.00019 -0.00124 2.02878 R13 2.48847 -0.00029 -0.00039 0.00197 0.00158 2.49006 R14 2.03052 0.00017 -0.00028 0.00020 -0.00008 2.03044 R15 2.02832 0.00013 -0.00016 0.00019 0.00004 2.02836 A1 2.09867 -0.00224 -0.00042 -0.00229 -0.00272 2.09595 A2 2.02888 -0.00260 -0.00495 -0.00382 -0.00877 2.02011 A3 2.15506 0.00487 0.00532 0.00607 0.01140 2.16645 A4 2.13352 -0.00093 -0.00192 -0.00326 -0.00529 2.12824 A5 2.10957 0.00207 -0.00053 0.00664 0.00600 2.11557 A6 2.04008 -0.00114 0.00251 -0.00326 -0.00086 2.03923 A7 1.91953 -0.00217 -0.00159 -0.00753 -0.00912 1.91041 A8 1.91370 -0.00048 -0.00369 0.00916 0.00545 1.91914 A9 1.93620 0.00499 0.00164 0.00240 0.00402 1.94022 A10 1.89692 0.00007 0.00617 -0.00505 0.00114 1.89805 A11 1.90314 -0.00205 -0.00099 -0.00198 -0.00297 1.90016 A12 1.89374 -0.00043 -0.00140 0.00293 0.00150 1.89524 A13 1.91118 -0.00183 0.00068 -0.00305 -0.00238 1.90879 A14 1.89683 -0.00124 -0.00071 0.00044 -0.00028 1.89655 A15 1.93426 0.00556 -0.00483 0.00492 0.00007 1.93433 A16 1.88760 0.00039 0.00528 -0.00414 0.00114 1.88874 A17 1.91833 -0.00194 -0.00048 -0.00189 -0.00238 1.91595 A18 1.91491 -0.00107 0.00036 0.00351 0.00386 1.91877 A19 2.01590 0.00049 0.00412 -0.00115 0.00288 2.01878 A20 2.16981 0.00018 -0.00380 0.00164 -0.00224 2.16757 A21 2.09738 -0.00067 -0.00026 -0.00084 -0.00119 2.09618 A22 2.12625 0.00030 -0.00180 0.00065 -0.00119 2.12506 A23 2.12237 0.00044 -0.00092 0.00248 0.00153 2.12390 A24 2.03454 -0.00073 0.00270 -0.00299 -0.00033 2.03421 D1 0.01942 -0.00074 0.00458 -0.01748 -0.01290 0.00652 D2 -3.12642 -0.00089 -0.00580 0.01634 0.01054 -3.11588 D3 3.12299 0.00002 0.00271 -0.01872 -0.01601 3.10697 D4 -0.02285 -0.00013 -0.00767 0.01510 0.00742 -0.01543 D5 -0.82657 -0.00054 -0.03758 -0.04457 -0.08216 -0.90873 D6 -2.91148 0.00100 -0.04190 -0.03941 -0.08129 -2.99277 D7 1.28033 -0.00130 -0.03881 -0.05047 -0.08929 1.19104 D8 2.35165 -0.00127 -0.03586 -0.04340 -0.07926 2.27238 D9 0.26673 0.00027 -0.04017 -0.03823 -0.07839 0.18834 D10 -1.82463 -0.00203 -0.03708 -0.04930 -0.08639 -1.91103 D11 -3.04299 0.00179 -0.01351 0.01805 0.00454 -3.03846 D12 -0.98448 0.00050 -0.00719 0.01158 0.00439 -0.98008 D13 1.12106 0.00182 -0.01022 0.01924 0.00903 1.13009 D14 -0.92642 0.00091 -0.01511 0.00890 -0.00621 -0.93263 D15 1.13210 -0.00038 -0.00878 0.00243 -0.00635 1.12574 D16 -3.04555 0.00095 -0.01181 0.01009 -0.00172 -3.04727 D17 1.13695 -0.00040 -0.00907 0.00340 -0.00567 1.13127 D18 -3.08772 -0.00169 -0.00274 -0.00307 -0.00582 -3.09354 D19 -0.98218 -0.00037 -0.00577 0.00459 -0.00118 -0.98336 D20 -1.09656 -0.00035 -0.02853 0.00743 -0.02109 -1.11766 D21 2.03030 -0.00045 -0.02529 -0.01984 -0.04514 1.98516 D22 3.07170 -0.00040 -0.02587 0.00928 -0.01659 3.05512 D23 -0.08461 -0.00050 -0.02264 -0.01798 -0.04063 -0.12525 D24 0.99821 0.00095 -0.03226 0.01336 -0.01889 0.97932 D25 -2.15811 0.00085 -0.02903 -0.01391 -0.04294 -2.20105 D26 0.01900 -0.00021 0.00329 0.00655 0.00983 0.02884 D27 -3.13190 0.00020 -0.00014 0.02567 0.02552 -3.10638 D28 -3.13796 -0.00031 0.00671 -0.02192 -0.01519 3.13003 D29 -0.00568 0.00010 0.00329 -0.00280 0.00050 -0.00518 Item Value Threshold Converged? Maximum Force 0.005559 0.000450 NO RMS Force 0.001472 0.000300 NO Maximum Displacement 0.176073 0.001800 NO RMS Displacement 0.045085 0.001200 NO Predicted change in Energy=-2.648445D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167464 2.591585 -0.095905 2 1 0 -1.998963 2.702457 -0.770598 3 6 0 -0.743388 3.623564 0.605075 4 1 0 -1.207413 4.588162 0.532574 5 1 0 0.099152 3.539183 1.265869 6 6 0 -0.524799 1.223104 -0.064821 7 1 0 -1.287382 0.469490 0.098115 8 1 0 0.194192 1.170815 0.742621 9 6 0 0.210393 0.915353 -1.406183 10 1 0 0.569115 -0.106354 -1.392863 11 1 0 -0.498940 1.015441 -2.222113 12 6 0 1.369467 1.861188 -1.612533 13 1 0 1.110238 2.897021 -1.724049 14 6 0 2.634423 1.492210 -1.617919 15 1 0 2.924260 0.464560 -1.497899 16 1 0 3.428930 2.204069 -1.736745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076519 0.000000 3 C 1.317647 2.077831 0.000000 4 H 2.093538 2.425014 1.072859 0.000000 5 H 2.087267 3.041281 1.074077 1.828986 0.000000 6 C 1.512192 2.204487 2.501749 3.485177 2.743040 7 H 2.134318 2.499431 3.240544 4.142296 3.564989 8 H 2.139117 3.073384 2.629440 3.699579 2.427342 9 C 2.534772 2.911865 3.505604 4.388448 3.746560 10 H 3.460734 3.856378 4.430204 5.376043 4.536481 11 H 2.729820 2.683838 3.854226 4.566681 4.346608 12 C 3.044612 3.572521 3.533824 4.321827 3.565749 13 H 2.816393 3.257921 3.064085 3.650180 3.220912 14 C 4.240223 4.863220 4.570993 5.382309 4.351314 15 H 4.819961 5.456672 5.277637 6.180424 5.007290 16 H 4.895851 5.535689 4.990724 5.685894 4.678210 6 7 8 9 10 6 C 0.000000 7 H 1.084443 0.000000 8 H 1.082425 1.761337 0.000000 9 C 1.560279 2.169109 2.163996 0.000000 10 H 2.174351 2.449733 2.516350 1.082933 0.000000 11 H 2.167419 2.510610 3.048643 1.085777 1.756935 12 C 2.528005 3.452824 2.721147 1.510178 2.135425 13 H 2.868516 3.868045 3.146965 2.199492 3.069651 14 C 3.530611 4.401282 3.410304 2.500704 2.621365 15 H 3.811182 4.503911 3.601666 2.752581 2.425631 16 H 4.403362 5.349680 4.204569 3.482677 3.692540 11 12 13 14 15 11 H 0.000000 12 C 2.139584 0.000000 13 H 2.525443 1.073586 0.000000 14 C 3.226503 1.317682 2.075547 0.000000 15 H 3.542069 2.093105 3.042809 1.074465 0.000000 16 H 4.132382 2.091503 2.420057 1.073361 1.826918 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 -1.692703 -0.139111 -0.253077 2 1 0 -2.047624 -0.571404 -1.172886 3 6 0 -2.123558 1.045912 0.129384 4 1 0 -2.833020 1.605666 -0.448859 5 1 0 -1.763880 1.504398 1.031639 6 6 0 -0.662954 -0.951107 0.499920 7 1 0 -1.030435 -1.962027 0.637817 8 1 0 -0.483787 -0.510366 1.472181 9 6 0 0.688688 -1.007128 -0.277508 10 1 0 1.368789 -1.677978 0.232558 11 1 0 0.502007 -1.403731 -1.270871 12 6 0 1.306899 0.366941 -0.379418 13 1 0 0.746351 1.088415 -0.943198 14 6 0 2.434932 0.716627 0.205003 15 1 0 3.011668 0.019186 0.784163 16 1 0 2.822107 1.715034 0.131635 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4740461 2.0769101 1.7411800 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 218.8804340902 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= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.003889 0.002212 -0.006225 Ang= 0.88 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723039. 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) = -231.692206761 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002487055 0.000011242 0.000990555 2 1 -0.000654677 -0.000116248 0.000479736 3 6 -0.000853860 -0.001489659 -0.002111405 4 1 -0.000292935 0.000331309 0.000711027 5 1 -0.000520365 0.000808800 0.001094227 6 6 0.000551308 0.002564464 -0.003930114 7 1 -0.000024327 -0.001135290 0.000646251 8 1 -0.000351158 -0.000929199 0.000891483 9 6 -0.000510597 0.003137840 0.002521361 10 1 -0.000405600 -0.000913213 -0.000207738 11 1 -0.000106872 -0.000714838 -0.000558775 12 6 0.001775108 -0.002622517 0.000271923 13 1 0.000231698 0.000388640 -0.000280300 14 6 -0.002185650 0.001107278 0.000105231 15 1 0.000547852 -0.000092838 -0.000132142 16 1 0.000313020 -0.000335771 -0.000491319 ------------------------------------------------------------------- Cartesian Forces: Max 0.003930114 RMS 0.001286161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003641578 RMS 0.000975125 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 Update second derivatives using D2CorX and points 6 7 8 DE= -3.48D-04 DEPred=-2.65D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 2.4642D+00 6.7189D-01 Trust test= 1.31D+00 RLast= 2.24D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.00308 0.00337 0.01423 0.01609 Eigenvalues --- 0.02688 0.02715 0.03070 0.03633 0.04233 Eigenvalues --- 0.04606 0.05408 0.06821 0.08890 0.08928 Eigenvalues --- 0.12477 0.12849 0.14448 0.15918 0.16007 Eigenvalues --- 0.16026 0.16107 0.16448 0.19463 0.20891 Eigenvalues --- 0.22630 0.27463 0.28765 0.29756 0.30544 Eigenvalues --- 0.36928 0.37212 0.37230 0.37230 0.37238 Eigenvalues --- 0.37272 0.37277 0.37375 0.37511 0.38620 Eigenvalues --- 0.54206 0.67175 RFO step: Lambda=-3.88205546D-04 EMin= 2.12839012D-03 Quartic linear search produced a step of 0.47758. Iteration 1 RMS(Cart)= 0.06252429 RMS(Int)= 0.00158639 Iteration 2 RMS(Cart)= 0.00233185 RMS(Int)= 0.00004246 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00004240 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03433 0.00019 0.00099 0.00038 0.00137 2.03569 R2 2.48999 -0.00097 -0.00072 0.00031 -0.00041 2.48958 R3 2.85763 -0.00051 -0.00078 -0.00143 -0.00221 2.85541 R4 2.02741 0.00038 -0.00012 0.00067 0.00055 2.02796 R5 2.02971 0.00020 -0.00052 -0.00036 -0.00087 2.02884 R6 2.04930 0.00090 -0.00024 0.00179 0.00155 2.05085 R7 2.04549 0.00048 0.00028 -0.00022 0.00006 2.04555 R8 2.94850 -0.00121 0.00108 -0.00474 -0.00366 2.94484 R9 2.04645 0.00072 -0.00059 0.00056 -0.00004 2.04641 R10 2.05182 0.00042 -0.00049 -0.00038 -0.00087 2.05095 R11 2.85382 -0.00038 0.00013 -0.00019 -0.00006 2.85376 R12 2.02878 0.00035 -0.00059 0.00033 -0.00026 2.02852 R13 2.49006 -0.00146 0.00076 -0.00058 0.00018 2.49024 R14 2.03044 0.00022 -0.00004 0.00018 0.00015 2.03059 R15 2.02836 0.00006 0.00002 -0.00014 -0.00012 2.02823 A1 2.09595 -0.00146 -0.00130 -0.00390 -0.00527 2.09069 A2 2.02011 -0.00133 -0.00419 -0.00245 -0.00672 2.01339 A3 2.16645 0.00281 0.00544 0.00716 0.01253 2.17898 A4 2.12824 -0.00019 -0.00252 -0.00117 -0.00383 2.12440 A5 2.11557 0.00123 0.00287 0.00378 0.00651 2.12208 A6 2.03923 -0.00101 -0.00041 -0.00200 -0.00255 2.03667 A7 1.91041 -0.00081 -0.00435 0.00092 -0.00343 1.90699 A8 1.91914 -0.00036 0.00260 0.00093 0.00350 1.92265 A9 1.94022 0.00275 0.00192 0.00297 0.00487 1.94509 A10 1.89805 -0.00027 0.00054 -0.00385 -0.00330 1.89475 A11 1.90016 -0.00137 -0.00142 -0.00215 -0.00356 1.89660 A12 1.89524 0.00001 0.00072 0.00099 0.00167 1.89691 A13 1.90879 -0.00119 -0.00114 -0.00035 -0.00149 1.90730 A14 1.89655 -0.00079 -0.00013 -0.00178 -0.00192 1.89463 A15 1.93433 0.00364 0.00004 0.00334 0.00337 1.93770 A16 1.88874 0.00006 0.00055 -0.00282 -0.00228 1.88646 A17 1.91595 -0.00110 -0.00114 0.00043 -0.00070 1.91525 A18 1.91877 -0.00072 0.00184 0.00100 0.00284 1.92161 A19 2.01878 0.00010 0.00138 0.00253 0.00381 2.02260 A20 2.16757 0.00051 -0.00107 -0.00018 -0.00135 2.16622 A21 2.09618 -0.00059 -0.00057 -0.00131 -0.00197 2.09421 A22 2.12506 0.00041 -0.00057 0.00028 -0.00036 2.12471 A23 2.12390 0.00023 0.00073 0.00033 0.00099 2.12488 A24 2.03421 -0.00063 -0.00016 -0.00047 -0.00070 2.03351 D1 0.00652 0.00010 -0.00616 0.01157 0.00541 0.01193 D2 -3.11588 -0.00126 0.00503 -0.02714 -0.02211 -3.13799 D3 3.10697 0.00100 -0.00765 0.03632 0.02867 3.13565 D4 -0.01543 -0.00037 0.00355 -0.00239 0.00115 -0.01427 D5 -0.90873 -0.00009 -0.03924 -0.04019 -0.07943 -0.98816 D6 -2.99277 0.00096 -0.03882 -0.03660 -0.07541 -3.06818 D7 1.19104 -0.00059 -0.04264 -0.04038 -0.08303 1.10801 D8 2.27238 -0.00094 -0.03785 -0.06392 -0.10178 2.17060 D9 0.18834 0.00011 -0.03744 -0.06033 -0.09776 0.09058 D10 -1.91103 -0.00144 -0.04126 -0.06411 -0.10538 -2.01641 D11 -3.03846 0.00117 0.00217 0.00944 0.01161 -3.02684 D12 -0.98008 0.00011 0.00210 0.00482 0.00693 -0.97316 D13 1.13009 0.00098 0.00431 0.00699 0.01131 1.14139 D14 -0.93263 0.00098 -0.00297 0.01104 0.00808 -0.92456 D15 1.12574 -0.00007 -0.00303 0.00642 0.00339 1.12913 D16 -3.04727 0.00080 -0.00082 0.00859 0.00777 -3.03950 D17 1.13127 -0.00012 -0.00271 0.00578 0.00306 1.13433 D18 -3.09354 -0.00117 -0.00278 0.00115 -0.00163 -3.09516 D19 -0.98336 -0.00030 -0.00056 0.00332 0.00275 -0.98061 D20 -1.11766 -0.00034 -0.01007 0.00149 -0.00859 -1.12625 D21 1.98516 0.00010 -0.02156 0.03266 0.01111 1.99627 D22 3.05512 -0.00048 -0.00792 -0.00052 -0.00845 3.04667 D23 -0.12525 -0.00005 -0.01941 0.03065 0.01125 -0.11400 D24 0.97932 0.00055 -0.00902 0.00207 -0.00696 0.97236 D25 -2.20105 0.00098 -0.02051 0.03323 0.01274 -2.18831 D26 0.02884 -0.00013 0.00469 -0.00384 0.00087 0.02970 D27 -3.10638 -0.00068 0.01219 -0.03210 -0.01990 -3.12628 D28 3.13003 0.00034 -0.00726 0.02872 0.02145 -3.13171 D29 -0.00518 -0.00021 0.00024 0.00045 0.00068 -0.00450 Item Value Threshold Converged? Maximum Force 0.003642 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.227247 0.001800 NO RMS Displacement 0.062692 0.001200 NO Predicted change in Energy=-2.327277D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.147458 2.613488 -0.105219 2 1 0 -1.933444 2.729491 -0.832693 3 6 0 -0.802368 3.633543 0.653741 4 1 0 -1.292445 4.585165 0.576966 5 1 0 -0.021102 3.551059 1.385496 6 6 0 -0.502202 1.247859 -0.061836 7 1 0 -1.265258 0.496814 0.115583 8 1 0 0.220167 1.201971 0.743021 9 6 0 0.221487 0.916824 -1.401655 10 1 0 0.569716 -0.108257 -1.376179 11 1 0 -0.493801 1.009624 -2.212620 12 6 0 1.389255 1.846552 -1.630699 13 1 0 1.143948 2.883068 -1.763930 14 6 0 2.648804 1.459748 -1.652069 15 1 0 2.925551 0.428578 -1.530660 16 1 0 3.450971 2.156323 -1.804621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077242 0.000000 3 C 1.317428 2.075121 0.000000 4 H 2.091389 2.416929 1.073151 0.000000 5 H 2.090442 3.041774 1.073614 1.827405 0.000000 6 C 1.511020 2.199524 2.508713 3.488576 2.762419 7 H 2.131417 2.516057 3.216045 4.114393 3.533980 8 H 2.140628 3.074774 2.639336 3.709659 2.447285 9 C 2.536420 2.872839 3.557175 4.434372 3.842689 10 H 3.460047 3.822826 4.472612 5.413930 4.622393 11 H 2.727781 2.633384 3.898229 4.604793 4.430437 12 C 3.057809 3.529408 3.635274 4.423268 3.740573 13 H 2.841573 3.218871 3.193195 3.783245 3.423805 14 C 4.258576 4.824999 4.685375 5.501842 4.552888 15 H 4.836850 5.421364 5.379664 6.285761 5.190050 16 H 4.923669 5.501372 5.129973 5.837056 4.917055 6 7 8 9 10 6 C 0.000000 7 H 1.085265 0.000000 8 H 1.082459 1.759947 0.000000 9 C 1.558340 2.165370 2.163549 0.000000 10 H 2.171533 2.441023 2.515927 1.082914 0.000000 11 H 2.163954 2.505723 3.046729 1.085317 1.755095 12 C 2.529302 3.452206 2.723379 1.510145 2.134878 13 H 2.877645 3.876990 3.156621 2.201884 3.070524 14 C 3.535898 4.401331 3.420699 2.499868 2.618657 15 H 3.818134 4.503071 3.617576 2.750816 2.421160 16 H 4.414769 5.355742 4.223667 3.482573 3.689651 11 12 13 14 15 11 H 0.000000 12 C 2.141256 0.000000 13 H 2.528505 1.073448 0.000000 14 C 3.223785 1.317777 2.074353 0.000000 15 H 3.534777 2.093051 3.041881 1.074542 0.000000 16 H 4.128269 2.092100 2.419125 1.073295 1.826534 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 -1.680311 -0.135298 -0.273231 2 1 0 -1.964576 -0.548586 -1.226560 3 6 0 -2.213345 0.998697 0.133646 4 1 0 -2.938644 1.525075 -0.456709 5 1 0 -1.948539 1.438081 1.076761 6 6 0 -0.650414 -0.930026 0.495471 7 1 0 -1.014323 -1.942134 0.640413 8 1 0 -0.482069 -0.482038 1.466390 9 6 0 0.706864 -0.992498 -0.267626 10 1 0 1.379539 -1.662336 0.253459 11 1 0 0.527779 -1.398217 -1.258198 12 6 0 1.332461 0.377896 -0.373389 13 1 0 0.787518 1.098358 -0.953270 14 6 0 2.463184 0.721185 0.209840 15 1 0 3.035851 0.020418 0.789166 16 1 0 2.866827 1.711646 0.120283 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6657943 2.0074284 1.7074198 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 218.2602649591 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= 9.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000813 0.002619 -0.005811 Ang= -0.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722969. 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) = -231.692471120 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 0.000850740 0.000097473 0.000688554 2 1 -0.000237720 -0.000019030 0.000295942 3 6 -0.001562027 -0.001808277 -0.001066989 4 1 0.000325417 0.000397988 0.000159574 5 1 0.000361890 0.000475925 0.000433172 6 6 0.000925219 0.001925452 -0.003136933 7 1 -0.000121548 -0.000738479 0.000569792 8 1 -0.000309981 -0.000560713 0.001012191 9 6 -0.000175422 0.002936790 0.003178570 10 1 -0.000222901 -0.000898140 -0.000212070 11 1 -0.000056954 -0.000357894 -0.001062885 12 6 0.001881674 -0.003005356 -0.001078215 13 1 -0.000199999 0.000817828 0.000654076 14 6 -0.002282579 0.000848445 -0.001180566 15 1 0.000540416 0.000036394 0.000554206 16 1 0.000283776 -0.000148407 0.000191580 ------------------------------------------------------------------- Cartesian Forces: Max 0.003178570 RMS 0.001204292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002299177 RMS 0.000614807 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -2.64D-04 DEPred=-2.33D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 2.4642D+00 6.9473D-01 Trust test= 1.14D+00 RLast= 2.32D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00191 0.00324 0.00413 0.01439 0.01604 Eigenvalues --- 0.02698 0.02759 0.03068 0.03995 0.04193 Eigenvalues --- 0.04572 0.05397 0.06143 0.08935 0.09046 Eigenvalues --- 0.12529 0.12887 0.13523 0.14918 0.16003 Eigenvalues --- 0.16009 0.16093 0.16265 0.18019 0.21054 Eigenvalues --- 0.22611 0.25747 0.27678 0.28950 0.30820 Eigenvalues --- 0.36899 0.37216 0.37230 0.37230 0.37237 Eigenvalues --- 0.37250 0.37277 0.37419 0.37513 0.38681 Eigenvalues --- 0.54258 0.67212 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-6.43089990D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19425 -0.19425 Iteration 1 RMS(Cart)= 0.04285995 RMS(Int)= 0.00050553 Iteration 2 RMS(Cart)= 0.00076235 RMS(Int)= 0.00002349 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00002349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03569 -0.00003 0.00027 0.00019 0.00045 2.03615 R2 2.48958 -0.00123 -0.00008 -0.00150 -0.00158 2.48800 R3 2.85541 -0.00068 -0.00043 -0.00197 -0.00240 2.85302 R4 2.02796 0.00019 0.00011 0.00036 0.00047 2.02843 R5 2.02884 0.00052 -0.00017 0.00063 0.00046 2.02930 R6 2.05085 0.00069 0.00030 0.00147 0.00178 2.05263 R7 2.04555 0.00057 0.00001 0.00134 0.00135 2.04690 R8 2.94484 -0.00105 -0.00071 -0.00348 -0.00419 2.94064 R9 2.04641 0.00077 -0.00001 0.00179 0.00178 2.04819 R10 2.05095 0.00080 -0.00017 0.00171 0.00155 2.05250 R11 2.85376 -0.00059 -0.00001 -0.00300 -0.00301 2.85075 R12 2.02852 0.00075 -0.00005 0.00155 0.00149 2.03002 R13 2.49024 -0.00160 0.00003 -0.00221 -0.00218 2.48806 R14 2.03059 0.00017 0.00003 0.00036 0.00039 2.03098 R15 2.02823 0.00009 -0.00002 0.00018 0.00015 2.02839 A1 2.09069 -0.00035 -0.00102 -0.00242 -0.00346 2.08723 A2 2.01339 -0.00016 -0.00130 -0.00172 -0.00304 2.01035 A3 2.17898 0.00051 0.00243 0.00411 0.00653 2.18551 A4 2.12440 0.00026 -0.00074 0.00105 0.00027 2.12468 A5 2.12208 0.00039 0.00126 0.00288 0.00411 2.12619 A6 2.03667 -0.00065 -0.00050 -0.00383 -0.00436 2.03232 A7 1.90699 -0.00047 -0.00067 -0.00335 -0.00400 1.90298 A8 1.92265 -0.00026 0.00068 0.00118 0.00180 1.92445 A9 1.94509 0.00134 0.00095 0.00653 0.00745 1.95254 A10 1.89475 -0.00033 -0.00064 -0.00663 -0.00726 1.88749 A11 1.89660 -0.00054 -0.00069 -0.00360 -0.00428 1.89232 A12 1.89691 0.00022 0.00032 0.00549 0.00577 1.90268 A13 1.90730 -0.00067 -0.00029 0.00141 0.00111 1.90842 A14 1.89463 -0.00022 -0.00037 0.00122 0.00085 1.89548 A15 1.93770 0.00230 0.00066 0.00660 0.00725 1.94495 A16 1.88646 -0.00004 -0.00044 -0.00492 -0.00537 1.88109 A17 1.91525 -0.00062 -0.00014 -0.00008 -0.00024 1.91501 A18 1.92161 -0.00081 0.00055 -0.00449 -0.00394 1.91767 A19 2.02260 -0.00051 0.00074 -0.00236 -0.00165 2.02095 A20 2.16622 0.00086 -0.00026 0.00308 0.00279 2.16902 A21 2.09421 -0.00035 -0.00038 -0.00095 -0.00136 2.09285 A22 2.12471 0.00044 -0.00007 0.00233 0.00218 2.12688 A23 2.12488 0.00010 0.00019 0.00072 0.00083 2.12571 A24 2.03351 -0.00053 -0.00014 -0.00273 -0.00295 2.03056 D1 0.01193 -0.00033 0.00105 -0.00998 -0.00893 0.00300 D2 -3.13799 -0.00007 -0.00430 0.00419 -0.00011 -3.13810 D3 3.13565 -0.00005 0.00557 -0.01159 -0.00602 3.12963 D4 -0.01427 0.00021 0.00022 0.00258 0.00281 -0.01147 D5 -0.98816 -0.00015 -0.01543 -0.02127 -0.03670 -1.02486 D6 -3.06818 0.00070 -0.01465 -0.01180 -0.02644 -3.09462 D7 1.10801 -0.00029 -0.01613 -0.02383 -0.03997 1.06804 D8 2.17060 -0.00041 -0.01977 -0.01972 -0.03949 2.13111 D9 0.09058 0.00044 -0.01899 -0.01025 -0.02923 0.06135 D10 -2.01641 -0.00055 -0.02047 -0.02228 -0.04276 -2.05917 D11 -3.02684 0.00070 0.00226 0.02556 0.02784 -2.99901 D12 -0.97316 0.00015 0.00135 0.02114 0.02250 -0.95065 D13 1.14139 0.00044 0.00220 0.02050 0.02271 1.16410 D14 -0.92456 0.00060 0.00157 0.02311 0.02468 -0.89987 D15 1.12913 0.00005 0.00066 0.01869 0.01935 1.14848 D16 -3.03950 0.00035 0.00151 0.01805 0.01956 -3.01994 D17 1.13433 0.00002 0.00059 0.01624 0.01682 1.15115 D18 -3.09516 -0.00053 -0.00032 0.01182 0.01148 -3.08368 D19 -0.98061 -0.00023 0.00053 0.01118 0.01169 -0.96892 D20 -1.12625 0.00012 -0.00167 0.05403 0.05236 -1.07389 D21 1.99627 -0.00005 0.00216 0.04000 0.04216 2.03843 D22 3.04667 -0.00011 -0.00164 0.04803 0.04639 3.09306 D23 -0.11400 -0.00028 0.00219 0.03401 0.03620 -0.07781 D24 0.97236 0.00081 -0.00135 0.05687 0.05551 1.02788 D25 -2.18831 0.00064 0.00247 0.04284 0.04531 -2.14299 D26 0.02970 -0.00042 0.00017 -0.00976 -0.00959 0.02011 D27 -3.12628 0.00025 -0.00387 0.01738 0.01352 -3.11276 D28 -3.13171 -0.00060 0.00417 -0.02435 -0.02018 3.13130 D29 -0.00450 0.00007 0.00013 0.00280 0.00293 -0.00157 Item Value Threshold Converged? Maximum Force 0.002299 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.136132 0.001800 NO RMS Displacement 0.042702 0.001200 NO Predicted change in Energy=-1.153001D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150779 2.621498 -0.104418 2 1 0 -1.915549 2.731971 -0.855343 3 6 0 -0.851050 3.640824 0.673110 4 1 0 -1.351531 4.586106 0.582832 5 1 0 -0.093140 3.571439 1.430694 6 6 0 -0.489094 1.265336 -0.055971 7 1 0 -1.246032 0.508233 0.127550 8 1 0 0.229408 1.227212 0.753701 9 6 0 0.233420 0.924776 -1.391450 10 1 0 0.567688 -0.105936 -1.366099 11 1 0 -0.478950 1.022462 -2.205499 12 6 0 1.411696 1.836377 -1.628899 13 1 0 1.182998 2.882178 -1.718275 14 6 0 2.662101 1.429645 -1.696393 15 1 0 2.927195 0.392425 -1.601634 16 1 0 3.473440 2.117303 -1.841281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077482 0.000000 3 C 1.316592 2.072521 0.000000 4 H 2.091004 2.413355 1.073400 0.000000 5 H 2.092261 3.041685 1.073860 1.825368 0.000000 6 C 1.509751 2.196540 2.511078 3.489896 2.772195 7 H 2.128091 2.521774 3.204181 4.104566 3.522865 8 H 2.141336 3.074763 2.645640 3.716280 2.461251 9 C 2.539946 2.858572 3.579861 4.451426 3.882779 10 H 3.461772 3.805398 4.495487 5.431113 4.667101 11 H 2.724483 2.609436 3.909050 4.608225 4.457357 12 C 3.083299 3.531436 3.698012 4.481984 3.825713 13 H 2.849386 3.219970 3.229801 3.823911 3.466932 14 C 4.300343 4.833043 4.779758 5.591722 4.685863 15 H 4.882652 5.429788 5.477380 6.377017 5.331376 16 H 4.965310 5.512812 5.229196 5.937310 5.053793 6 7 8 9 10 6 C 0.000000 7 H 1.086205 0.000000 8 H 1.083175 1.756679 0.000000 9 C 1.556121 2.160937 2.166370 0.000000 10 H 2.171085 2.428533 2.526909 1.083856 0.000000 11 H 2.163229 2.509176 3.049682 1.086135 1.753090 12 C 2.532428 3.451463 2.728675 1.508553 2.134009 13 H 2.858902 3.865601 3.123925 2.199985 3.071068 14 C 3.556405 4.410133 3.458603 2.499275 2.617952 15 H 3.849945 4.518773 3.677299 2.753906 2.423038 16 H 4.428866 5.360859 4.248521 3.481694 3.689442 11 12 13 14 15 11 H 0.000000 12 C 2.137631 0.000000 13 H 2.541259 1.074239 0.000000 14 C 3.207988 1.316624 2.073180 0.000000 15 H 3.516166 2.093436 3.042153 1.074746 0.000000 16 H 4.117367 2.091605 2.417910 1.073376 1.825108 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 -1.686448 -0.135103 -0.281136 2 1 0 -1.936861 -0.536934 -1.249016 3 6 0 -2.268505 0.970383 0.134223 4 1 0 -2.993273 1.486724 -0.466021 5 1 0 -2.043577 1.403814 1.090633 6 6 0 -0.648820 -0.915323 0.489535 7 1 0 -1.004768 -1.931312 0.634134 8 1 0 -0.492880 -0.470516 1.464777 9 6 0 0.711128 -0.973364 -0.264578 10 1 0 1.377242 -1.657331 0.248477 11 1 0 0.537512 -1.365459 -1.262480 12 6 0 1.350969 0.389888 -0.353353 13 1 0 0.791063 1.135132 -0.887306 14 6 0 2.503461 0.705486 0.199511 15 1 0 3.084815 -0.012582 0.748589 16 1 0 2.910010 1.696663 0.133006 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8756352 1.9526526 1.6765566 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 217.8209634024 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= 9.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003323 0.000808 -0.001794 Ang= -0.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722941. 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) = -231.692600299 A.U. after 11 cycles NFock= 11 Conv=0.19D-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 0.000359813 0.000152670 -0.001007564 2 1 -0.000174362 -0.000064534 0.000249321 3 6 -0.000166200 -0.000462999 -0.000543342 4 1 -0.000149128 -0.000007575 0.000329329 5 1 0.000333341 0.000015923 0.000252813 6 6 0.000272816 0.000288663 -0.000916644 7 1 -0.000023954 -0.000407920 0.000304894 8 1 -0.000092139 -0.000223600 0.000363441 9 6 -0.000408138 0.001667347 0.001212426 10 1 -0.000242290 -0.000272443 0.000081942 11 1 -0.000257652 -0.000265620 -0.000502502 12 6 0.000937707 -0.001135314 0.000350705 13 1 -0.000269582 0.000430838 0.000023023 14 6 -0.000359952 0.000392774 0.000523585 15 1 0.000171810 -0.000017858 -0.000196398 16 1 0.000067909 -0.000090351 -0.000525029 ------------------------------------------------------------------- Cartesian Forces: Max 0.001667347 RMS 0.000499312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001153018 RMS 0.000305741 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -1.29D-04 DEPred=-1.15D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 2.4642D+00 4.8364D-01 Trust test= 1.12D+00 RLast= 1.61D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00171 0.00324 0.00423 0.01454 0.01567 Eigenvalues --- 0.02671 0.02815 0.03072 0.04121 0.04414 Eigenvalues --- 0.04676 0.05392 0.05488 0.09017 0.09208 Eigenvalues --- 0.12574 0.12926 0.13480 0.15425 0.16006 Eigenvalues --- 0.16011 0.16081 0.16244 0.18645 0.21256 Eigenvalues --- 0.22966 0.24414 0.27853 0.28931 0.31536 Eigenvalues --- 0.36878 0.37207 0.37229 0.37230 0.37231 Eigenvalues --- 0.37251 0.37302 0.37402 0.37518 0.38448 Eigenvalues --- 0.54245 0.66594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.69606129D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08838 0.04910 -0.13748 Iteration 1 RMS(Cart)= 0.02668364 RMS(Int)= 0.00026197 Iteration 2 RMS(Cart)= 0.00044364 RMS(Int)= 0.00000827 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03615 -0.00006 0.00023 -0.00028 -0.00006 2.03609 R2 2.48800 -0.00032 -0.00020 0.00015 -0.00004 2.48796 R3 2.85302 -0.00040 -0.00052 -0.00004 -0.00056 2.85246 R4 2.02843 0.00004 0.00012 -0.00014 -0.00002 2.02841 R5 2.02930 0.00041 -0.00008 0.00074 0.00067 2.02997 R6 2.05263 0.00035 0.00037 0.00017 0.00054 2.05317 R7 2.04690 0.00022 0.00013 0.00040 0.00053 2.04743 R8 2.94064 -0.00115 -0.00087 -0.00289 -0.00376 2.93688 R9 2.04819 0.00019 0.00015 0.00016 0.00032 2.04851 R10 2.05250 0.00052 0.00002 0.00105 0.00106 2.05356 R11 2.85075 0.00015 -0.00027 0.00042 0.00015 2.85090 R12 2.03002 0.00047 0.00010 0.00077 0.00087 2.03089 R13 2.48806 -0.00019 -0.00017 0.00058 0.00041 2.48847 R14 2.03098 0.00004 0.00005 -0.00004 0.00001 2.03099 R15 2.02839 0.00006 0.00000 0.00014 0.00013 2.02852 A1 2.08723 0.00030 -0.00103 0.00105 0.00000 2.08723 A2 2.01035 0.00038 -0.00119 0.00251 0.00129 2.01165 A3 2.18551 -0.00067 0.00230 -0.00350 -0.00122 2.18430 A4 2.12468 0.00020 -0.00050 0.00082 0.00031 2.12499 A5 2.12619 -0.00008 0.00126 -0.00080 0.00045 2.12664 A6 2.03232 -0.00012 -0.00074 -0.00002 -0.00076 2.03156 A7 1.90298 0.00015 -0.00082 -0.00023 -0.00105 1.90193 A8 1.92445 0.00016 0.00064 0.00067 0.00128 1.92573 A9 1.95254 -0.00037 0.00133 -0.00053 0.00078 1.95333 A10 1.88749 -0.00027 -0.00110 -0.00223 -0.00332 1.88417 A11 1.89232 0.00013 -0.00087 0.00024 -0.00062 1.89170 A12 1.90268 0.00020 0.00074 0.00200 0.00272 1.90540 A13 1.90842 -0.00034 -0.00011 -0.00108 -0.00119 1.90722 A14 1.89548 -0.00010 -0.00019 0.00076 0.00056 1.89605 A15 1.94495 0.00066 0.00110 0.00270 0.00380 1.94875 A16 1.88109 -0.00005 -0.00079 -0.00183 -0.00262 1.87847 A17 1.91501 -0.00008 -0.00012 -0.00020 -0.00032 1.91469 A18 1.91767 -0.00012 0.00004 -0.00048 -0.00044 1.91723 A19 2.02095 -0.00052 0.00038 -0.00221 -0.00185 2.01910 A20 2.16902 0.00069 0.00006 0.00234 0.00238 2.17140 A21 2.09285 -0.00016 -0.00039 0.00009 -0.00032 2.09253 A22 2.12688 0.00018 0.00014 0.00071 0.00084 2.12772 A23 2.12571 0.00001 0.00021 -0.00019 0.00000 2.12571 A24 2.03056 -0.00019 -0.00036 -0.00044 -0.00081 2.02975 D1 0.00300 0.00014 -0.00005 -0.00299 -0.00304 -0.00004 D2 -3.13810 -0.00008 -0.00305 0.00175 -0.00130 -3.13940 D3 3.12963 0.00042 0.00341 0.00207 0.00548 3.13510 D4 -0.01147 0.00020 0.00041 0.00681 0.00721 -0.00426 D5 -1.02486 0.00015 -0.01416 0.01094 -0.00322 -1.02808 D6 -3.09462 0.00029 -0.01270 0.01341 0.00071 -3.09391 D7 1.06804 0.00018 -0.01495 0.01075 -0.00420 1.06384 D8 2.13111 -0.00012 -0.01748 0.00609 -0.01140 2.11972 D9 0.06135 0.00002 -0.01602 0.00855 -0.00747 0.05388 D10 -2.05917 -0.00009 -0.01827 0.00590 -0.01237 -2.07155 D11 -2.99901 0.00022 0.00406 0.01247 0.01653 -2.98247 D12 -0.95065 -0.00009 0.00294 0.01010 0.01304 -0.93761 D13 1.16410 0.00011 0.00356 0.01170 0.01527 1.17937 D14 -0.89987 0.00026 0.00329 0.01201 0.01530 -0.88457 D15 1.14848 -0.00004 0.00218 0.00964 0.01181 1.16030 D16 -3.01994 0.00015 0.00280 0.01124 0.01404 -3.00591 D17 1.15115 0.00012 0.00191 0.01060 0.01250 1.16365 D18 -3.08368 -0.00018 0.00079 0.00822 0.00901 -3.07467 D19 -0.96892 0.00002 0.00141 0.00983 0.01123 -0.95769 D20 -1.07389 -0.00009 0.00345 0.02636 0.02980 -1.04408 D21 2.03843 0.00015 0.00525 0.03486 0.04012 2.07855 D22 3.09306 -0.00004 0.00294 0.02608 0.02902 3.12209 D23 -0.07781 0.00019 0.00475 0.03459 0.03934 -0.03847 D24 1.02788 0.00014 0.00395 0.02874 0.03269 1.06056 D25 -2.14299 0.00037 0.00576 0.03724 0.04300 -2.09999 D26 0.02011 0.00004 -0.00073 -0.00276 -0.00349 0.01662 D27 -3.11276 -0.00057 -0.00154 -0.01382 -0.01536 -3.12812 D28 3.13130 0.00027 0.00116 0.00604 0.00720 3.13850 D29 -0.00157 -0.00033 0.00035 -0.00502 -0.00466 -0.00624 Item Value Threshold Converged? Maximum Force 0.001153 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.107369 0.001800 NO RMS Displacement 0.026537 0.001200 NO Predicted change in Energy=-3.902484D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157633 2.624636 -0.107658 2 1 0 -1.918039 2.729240 -0.863795 3 6 0 -0.875445 3.644274 0.675964 4 1 0 -1.384021 4.585052 0.584030 5 1 0 -0.123061 3.580719 1.440039 6 6 0 -0.486973 1.273532 -0.051213 7 1 0 -1.240452 0.512547 0.132174 8 1 0 0.226034 1.240849 0.763912 9 6 0 0.241679 0.931584 -1.380670 10 1 0 0.567483 -0.101991 -1.354589 11 1 0 -0.464872 1.033345 -2.200024 12 6 0 1.428646 1.833347 -1.612845 13 1 0 1.210519 2.883865 -1.674568 14 6 0 2.672487 1.414020 -1.718196 15 1 0 2.927586 0.371692 -1.658451 16 1 0 3.487882 2.095138 -1.871483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077452 0.000000 3 C 1.316569 2.072474 0.000000 4 H 2.091151 2.413588 1.073389 0.000000 5 H 2.092797 3.042139 1.074212 1.825228 0.000000 6 C 1.509455 2.197118 2.510003 3.489182 2.771169 7 H 2.127275 2.522857 3.199477 4.100009 3.517492 8 H 2.142204 3.076002 2.645269 3.715956 2.460490 9 C 2.538712 2.857115 3.582792 4.455421 3.886817 10 H 3.459099 3.799286 4.498855 5.434610 4.674308 11 H 2.718478 2.602550 3.905999 4.605476 4.456008 12 C 3.095249 3.544574 3.718460 4.506577 3.844633 13 H 2.851413 3.235605 3.233338 3.837570 3.459020 14 C 4.327730 4.851055 4.826372 5.640120 4.741742 15 H 4.916272 5.446980 5.533745 6.432035 5.404159 16 H 4.997225 5.535477 5.284689 5.997054 5.119769 6 7 8 9 10 6 C 0.000000 7 H 1.086490 0.000000 8 H 1.083455 1.755021 0.000000 9 C 1.554129 2.158935 2.166823 0.000000 10 H 2.168578 2.420073 2.531374 1.084024 0.000000 11 H 2.162306 2.512351 3.050463 1.086697 1.752001 12 C 2.534104 3.451621 2.728791 1.508633 2.133971 13 H 2.847794 3.859369 3.100790 2.199188 3.071029 14 C 3.575018 4.421269 3.489410 2.501100 2.619455 15 H 3.880172 4.538581 3.731173 2.757669 2.426271 16 H 4.448357 5.373674 4.279575 3.483186 3.690973 11 12 13 14 15 11 H 0.000000 12 C 2.137801 0.000000 13 H 2.550973 1.074698 0.000000 14 C 3.196888 1.316843 2.073571 0.000000 15 H 3.498550 2.094119 3.042957 1.074752 0.000000 16 H 4.106044 2.091860 2.418108 1.073445 1.824713 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 -1.691673 -0.133998 -0.287474 2 1 0 -1.935222 -0.532168 -1.258580 3 6 0 -2.288923 0.960704 0.134752 4 1 0 -3.017515 1.473461 -0.463911 5 1 0 -2.072358 1.390068 1.095313 6 6 0 -0.652946 -0.910399 0.484990 7 1 0 -1.005186 -1.928549 0.625553 8 1 0 -0.504634 -0.470164 1.463801 9 6 0 0.708266 -0.961503 -0.263214 10 1 0 1.368858 -1.656292 0.242744 11 1 0 0.538546 -1.340661 -1.267377 12 6 0 1.357056 0.398752 -0.332137 13 1 0 0.789325 1.160723 -0.834192 14 6 0 2.529600 0.691375 0.190918 15 1 0 3.123103 -0.044387 0.702291 16 1 0 2.946801 1.678384 0.127352 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9987859 1.9268832 1.6606231 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 217.6121006118 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= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002850 0.000039 0.000278 Ang= -0.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722969. 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) = -231.692644149 A.U. after 10 cycles NFock= 10 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 0.000158474 0.000171779 -0.000213453 2 1 -0.000007188 -0.000112198 0.000107912 3 6 0.000202300 -0.000115394 -0.000567375 4 1 -0.000151756 0.000008550 0.000263987 5 1 0.000092155 -0.000070515 0.000123961 6 6 -0.000198263 0.000059966 -0.000418283 7 1 -0.000063856 -0.000249919 0.000158221 8 1 -0.000034432 0.000008568 0.000106104 9 6 0.000082733 0.000693263 0.000773057 10 1 -0.000052459 -0.000209582 -0.000033037 11 1 -0.000054292 -0.000023793 -0.000244044 12 6 0.000777825 -0.000690572 -0.000143732 13 1 -0.000158615 0.000251174 0.000170549 14 6 -0.000696143 0.000290928 -0.000159858 15 1 0.000089608 -0.000007023 0.000096116 16 1 0.000013910 -0.000005234 -0.000020125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777825 RMS 0.000287691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000641802 RMS 0.000168845 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -4.38D-05 DEPred=-3.90D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 2.4642D+00 3.0410D-01 Trust test= 1.12D+00 RLast= 1.01D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00180 0.00331 0.00335 0.01440 0.01595 Eigenvalues --- 0.02618 0.02879 0.03278 0.04029 0.04516 Eigenvalues --- 0.04779 0.05380 0.05620 0.09046 0.09294 Eigenvalues --- 0.12594 0.12925 0.13088 0.15325 0.15997 Eigenvalues --- 0.16016 0.16077 0.16322 0.18423 0.20981 Eigenvalues --- 0.22743 0.23882 0.27787 0.28960 0.30738 Eigenvalues --- 0.36820 0.37124 0.37226 0.37230 0.37231 Eigenvalues --- 0.37253 0.37319 0.37338 0.37540 0.37750 Eigenvalues --- 0.54562 0.66270 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-5.19091813D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40134 -0.33362 -0.19519 0.12747 Iteration 1 RMS(Cart)= 0.01457877 RMS(Int)= 0.00010564 Iteration 2 RMS(Cart)= 0.00016387 RMS(Int)= 0.00000490 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03609 -0.00008 -0.00017 -0.00014 -0.00030 2.03579 R2 2.48796 -0.00021 -0.00007 -0.00029 -0.00036 2.48759 R3 2.85246 -0.00023 -0.00010 -0.00018 -0.00028 2.85217 R4 2.02841 0.00006 -0.00005 0.00022 0.00017 2.02858 R5 2.02997 0.00016 0.00041 0.00002 0.00043 2.03039 R6 2.05317 0.00025 0.00014 0.00059 0.00073 2.05389 R7 2.04743 0.00006 0.00030 0.00011 0.00041 2.04784 R8 2.93688 -0.00044 -0.00133 -0.00048 -0.00181 2.93507 R9 2.04851 0.00018 0.00025 0.00050 0.00075 2.04926 R10 2.05356 0.00022 0.00064 0.00033 0.00098 2.05454 R11 2.85090 -0.00007 -0.00014 -0.00042 -0.00055 2.85035 R12 2.03089 0.00027 0.00048 0.00013 0.00061 2.03150 R13 2.48847 -0.00064 0.00000 -0.00124 -0.00125 2.48723 R14 2.03099 0.00003 0.00001 0.00012 0.00013 2.03112 R15 2.02852 0.00001 0.00008 0.00003 0.00011 2.02863 A1 2.08723 0.00026 0.00044 0.00027 0.00071 2.08794 A2 2.01165 0.00011 0.00117 -0.00093 0.00025 2.01190 A3 2.18430 -0.00037 -0.00164 0.00069 -0.00095 2.18335 A4 2.12499 0.00020 0.00063 0.00082 0.00144 2.12642 A5 2.12664 -0.00015 -0.00037 -0.00006 -0.00044 2.12620 A6 2.03156 -0.00005 -0.00027 -0.00074 -0.00102 2.03053 A7 1.90193 0.00018 -0.00026 0.00140 0.00113 1.90307 A8 1.92573 0.00003 0.00019 -0.00135 -0.00115 1.92458 A9 1.95333 -0.00033 0.00020 0.00095 0.00115 1.95448 A10 1.88417 -0.00011 -0.00140 -0.00074 -0.00215 1.88202 A11 1.89170 0.00017 -0.00008 0.00080 0.00071 1.89241 A12 1.90540 0.00007 0.00127 -0.00107 0.00021 1.90561 A13 1.90722 -0.00001 -0.00021 0.00049 0.00027 1.90750 A14 1.89605 0.00001 0.00053 -0.00095 -0.00041 1.89563 A15 1.94875 0.00011 0.00158 0.00259 0.00417 1.95291 A16 1.87847 -0.00004 -0.00113 -0.00090 -0.00203 1.87644 A17 1.91469 0.00004 -0.00006 0.00036 0.00029 1.91498 A18 1.91723 -0.00011 -0.00081 -0.00171 -0.00252 1.91470 A19 2.01910 -0.00029 -0.00134 -0.00118 -0.00252 2.01658 A20 2.17140 0.00032 0.00132 0.00118 0.00250 2.17390 A21 2.09253 -0.00003 0.00003 0.00000 0.00003 2.09257 A22 2.12772 0.00009 0.00053 0.00055 0.00106 2.12878 A23 2.12571 -0.00003 -0.00007 -0.00002 -0.00010 2.12561 A24 2.02975 -0.00006 -0.00044 -0.00051 -0.00096 2.02880 D1 -0.00004 0.00020 -0.00251 0.00740 0.00489 0.00485 D2 -3.13940 -0.00007 0.00229 -0.00797 -0.00568 3.13811 D3 3.13510 0.00027 -0.00187 0.01201 0.01014 -3.13794 D4 -0.00426 0.00000 0.00294 -0.00336 -0.00042 -0.00468 D5 -1.02808 0.00007 0.00635 0.01377 0.02011 -1.00796 D6 -3.09391 0.00008 0.00811 0.01462 0.02272 -3.07119 D7 1.06384 0.00019 0.00619 0.01628 0.02248 1.08632 D8 2.11972 0.00000 0.00573 0.00933 0.01506 2.13478 D9 0.05388 0.00002 0.00748 0.01019 0.01767 0.07155 D10 -2.07155 0.00013 0.00557 0.01185 0.01742 -2.05412 D11 -2.98247 -0.00003 0.00704 -0.00332 0.00372 -2.97876 D12 -0.93761 -0.00008 0.00588 -0.00466 0.00121 -0.93640 D13 1.17937 -0.00014 0.00622 -0.00580 0.00043 1.17980 D14 -0.88457 0.00010 0.00678 -0.00047 0.00631 -0.87826 D15 1.16030 0.00005 0.00562 -0.00181 0.00381 1.16410 D16 -3.00591 -0.00001 0.00597 -0.00295 0.00302 -3.00289 D17 1.16365 0.00010 0.00576 -0.00150 0.00427 1.16791 D18 -3.07467 0.00005 0.00460 -0.00284 0.00176 -3.07291 D19 -0.95769 -0.00001 0.00495 -0.00398 0.00097 -0.95672 D20 -1.04408 0.00009 0.01660 0.01001 0.02662 -1.01746 D21 2.07855 0.00008 0.01754 0.00961 0.02715 2.10570 D22 3.12209 0.00001 0.01587 0.00744 0.02331 -3.13779 D23 -0.03847 0.00000 0.01680 0.00704 0.02384 -0.01463 D24 1.06056 0.00010 0.01776 0.00935 0.02712 1.08768 D25 -2.09999 0.00009 0.01870 0.00895 0.02764 -2.07235 D26 0.01662 -0.00009 -0.00216 -0.00307 -0.00524 0.01138 D27 -3.12812 -0.00001 -0.00271 0.00132 -0.00140 -3.12952 D28 3.13850 -0.00009 -0.00121 -0.00350 -0.00471 3.13379 D29 -0.00624 -0.00002 -0.00176 0.00089 -0.00087 -0.00711 Item Value Threshold Converged? Maximum Force 0.000642 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.067395 0.001800 NO RMS Displacement 0.014569 0.001200 NO Predicted change in Energy=-1.480559D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.164159 2.624002 -0.109097 2 1 0 -1.934104 2.722690 -0.856094 3 6 0 -0.875036 3.647436 0.666687 4 1 0 -1.389612 4.585687 0.581503 5 1 0 -0.116190 3.587004 1.424921 6 6 0 -0.492667 1.273577 -0.050330 7 1 0 -1.245809 0.510627 0.128494 8 1 0 0.214035 1.241101 0.770561 9 6 0 0.246128 0.933546 -1.373547 10 1 0 0.569256 -0.101293 -1.347733 11 1 0 -0.454368 1.037062 -2.198546 12 6 0 1.435715 1.832669 -1.600591 13 1 0 1.220546 2.885242 -1.638904 14 6 0 2.676162 1.411597 -1.728367 15 1 0 2.929863 0.367920 -1.688197 16 1 0 3.492061 2.092983 -1.878133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077292 0.000000 3 C 1.316378 2.072593 0.000000 4 H 2.091881 2.415350 1.073480 0.000000 5 H 2.092564 3.042183 1.074439 1.824918 0.000000 6 C 1.509305 2.197025 2.509088 3.489096 2.769484 7 H 2.128255 2.517218 3.204169 4.102683 3.524324 8 H 2.141409 3.074998 2.643353 3.713984 2.457742 9 C 2.538776 2.867438 3.575579 4.453762 3.873440 10 H 3.459217 3.805706 4.494089 5.433866 4.664867 11 H 2.718083 2.614026 3.898791 4.603921 4.443656 12 C 3.100017 3.563999 3.711266 4.508116 3.826201 13 H 2.845237 3.254386 3.207515 3.825525 3.415605 14 C 4.340510 4.871794 4.831798 5.651625 4.740554 15 H 4.934013 5.467678 5.547789 6.449725 5.415944 16 H 5.009177 5.557369 5.288097 6.007837 5.114855 6 7 8 9 10 6 C 0.000000 7 H 1.086874 0.000000 8 H 1.083672 1.754135 0.000000 9 C 1.553172 2.158903 2.166291 0.000000 10 H 2.168226 2.418296 2.532859 1.084421 0.000000 11 H 2.161536 2.513688 3.050244 1.087214 1.751439 12 C 2.536642 3.453709 2.732181 1.508340 2.134221 13 H 2.838332 3.852973 3.085739 2.197504 3.070562 14 C 3.588362 4.431878 3.512233 2.501898 2.621597 15 H 3.900838 4.555982 3.766119 2.760683 2.430750 16 H 4.459860 5.383105 4.299620 3.483530 3.693097 11 12 13 14 15 11 H 0.000000 12 C 2.136107 0.000000 13 H 2.556228 1.075023 0.000000 14 C 3.187720 1.316183 2.073271 0.000000 15 H 3.487295 2.094193 3.043207 1.074821 0.000000 16 H 4.097796 2.091256 2.417578 1.073503 1.824277 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 -1.696672 -0.134079 -0.288564 2 1 0 -1.952068 -0.536964 -1.254491 3 6 0 -2.283454 0.966079 0.133561 4 1 0 -3.019004 1.478031 -0.457396 5 1 0 -2.057847 1.396636 1.091757 6 6 0 -0.658903 -0.914231 0.481111 7 1 0 -1.009505 -1.934233 0.615161 8 1 0 -0.515832 -0.480647 1.463903 9 6 0 0.704755 -0.957353 -0.261129 10 1 0 1.363500 -1.657889 0.240144 11 1 0 0.539292 -1.328183 -1.269663 12 6 0 1.356549 0.401634 -0.319516 13 1 0 0.779143 1.172500 -0.797055 14 6 0 2.539868 0.684254 0.182699 15 1 0 3.142098 -0.058656 0.673254 16 1 0 2.957364 1.671585 0.125418 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0234013 1.9238831 1.6562529 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 217.5854103339 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= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001460 -0.000341 0.001014 Ang= -0.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692657308 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000249384 -0.000177604 -0.000151074 2 1 0.000073292 0.000014927 -0.000081873 3 6 -0.000136541 -0.000014962 0.000328416 4 1 0.000129486 0.000036858 -0.000158911 5 1 0.000127365 -0.000032771 -0.000093181 6 6 0.000276974 0.000031790 0.000208548 7 1 0.000029276 0.000092668 -0.000063825 8 1 0.000021616 0.000035861 -0.000007689 9 6 -0.000158803 -0.000180036 -0.000279597 10 1 -0.000031913 0.000017194 0.000011470 11 1 0.000009370 -0.000010587 -0.000010884 12 6 -0.000167645 0.000210475 0.000396596 13 1 -0.000033014 0.000080849 -0.000065893 14 6 0.000194541 -0.000105497 0.000114717 15 1 -0.000037927 -0.000009913 -0.000063328 16 1 -0.000046693 0.000010749 -0.000083492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396596 RMS 0.000138268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000543055 RMS 0.000120189 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -1.32D-05 DEPred=-1.48D-05 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 8.19D-02 DXNew= 2.4642D+00 2.4563D-01 Trust test= 8.89D-01 RLast= 8.19D-02 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00150 0.00272 0.00338 0.01521 0.01615 Eigenvalues --- 0.02629 0.03060 0.03444 0.04182 0.04695 Eigenvalues --- 0.04807 0.05362 0.05648 0.09063 0.09338 Eigenvalues --- 0.12610 0.12960 0.13957 0.15094 0.15986 Eigenvalues --- 0.16015 0.16076 0.16299 0.18909 0.20827 Eigenvalues --- 0.22663 0.24871 0.27765 0.28985 0.30467 Eigenvalues --- 0.36746 0.37040 0.37225 0.37231 0.37231 Eigenvalues --- 0.37255 0.37284 0.37353 0.37587 0.37650 Eigenvalues --- 0.54641 0.66359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.45343935D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68916 0.56089 -0.28930 -0.07501 0.11425 Iteration 1 RMS(Cart)= 0.00456693 RMS(Int)= 0.00001072 Iteration 2 RMS(Cart)= 0.00001325 RMS(Int)= 0.00000518 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03579 0.00001 -0.00009 -0.00002 -0.00012 2.03567 R2 2.48759 0.00006 0.00021 0.00007 0.00028 2.48788 R3 2.85217 -0.00012 0.00030 -0.00039 -0.00010 2.85207 R4 2.02858 -0.00002 -0.00014 0.00011 -0.00003 2.02855 R5 2.03039 0.00003 0.00011 -0.00003 0.00008 2.03048 R6 2.05389 -0.00010 -0.00034 0.00008 -0.00026 2.05363 R7 2.04784 0.00001 -0.00006 -0.00005 -0.00011 2.04773 R8 2.93507 -0.00015 0.00020 -0.00036 -0.00015 2.93492 R9 2.04926 -0.00003 -0.00022 0.00015 -0.00007 2.04918 R10 2.05454 0.00000 0.00000 -0.00009 -0.00009 2.05444 R11 2.85035 -0.00001 0.00033 -0.00023 0.00010 2.85045 R12 2.03150 0.00009 0.00000 0.00018 0.00017 2.03167 R13 2.48723 0.00014 0.00056 -0.00039 0.00017 2.48740 R14 2.03112 0.00000 -0.00007 0.00005 -0.00002 2.03110 R15 2.02863 -0.00002 0.00001 -0.00006 -0.00005 2.02857 A1 2.08794 0.00015 0.00052 0.00028 0.00080 2.08874 A2 2.01190 0.00011 0.00113 -0.00046 0.00069 2.01258 A3 2.18335 -0.00026 -0.00170 0.00018 -0.00151 2.18184 A4 2.12642 0.00001 0.00006 0.00017 0.00024 2.12666 A5 2.12620 -0.00008 -0.00066 -0.00013 -0.00077 2.12543 A6 2.03053 0.00008 0.00059 -0.00005 0.00055 2.03109 A7 1.90307 0.00009 -0.00007 0.00044 0.00036 1.90343 A8 1.92458 0.00010 0.00021 -0.00004 0.00018 1.92476 A9 1.95448 -0.00036 -0.00101 -0.00061 -0.00162 1.95286 A10 1.88202 -0.00002 0.00050 0.00010 0.00060 1.88262 A11 1.89241 0.00011 0.00020 0.00019 0.00038 1.89280 A12 1.90561 0.00009 0.00020 -0.00004 0.00017 1.90578 A13 1.90750 0.00014 -0.00026 0.00069 0.00044 1.90793 A14 1.89563 0.00016 0.00046 0.00005 0.00051 1.89614 A15 1.95291 -0.00054 -0.00102 -0.00093 -0.00194 1.95097 A16 1.87644 -0.00008 0.00045 -0.00024 0.00020 1.87664 A17 1.91498 0.00019 -0.00008 0.00064 0.00056 1.91554 A18 1.91470 0.00015 0.00050 -0.00019 0.00032 1.91502 A19 2.01658 0.00004 -0.00005 0.00019 0.00014 2.01672 A20 2.17390 -0.00009 -0.00014 -0.00025 -0.00038 2.17351 A21 2.09257 0.00005 0.00019 0.00009 0.00028 2.09284 A22 2.12878 -0.00002 -0.00017 0.00004 -0.00013 2.12865 A23 2.12561 -0.00003 -0.00011 -0.00013 -0.00025 2.12535 A24 2.02880 0.00004 0.00029 0.00010 0.00038 2.02918 D1 0.00485 -0.00011 -0.00255 0.00195 -0.00059 0.00425 D2 3.13811 0.00018 0.00397 -0.00005 0.00393 -3.14115 D3 -3.13794 -0.00024 -0.00482 -0.00113 -0.00595 3.13929 D4 -0.00468 0.00006 0.00169 -0.00313 -0.00143 -0.00611 D5 -1.00796 0.00000 0.00346 -0.00273 0.00073 -1.00723 D6 -3.07119 -0.00010 0.00277 -0.00309 -0.00033 -3.07151 D7 1.08632 -0.00004 0.00302 -0.00259 0.00043 1.08676 D8 2.13478 0.00012 0.00565 0.00023 0.00588 2.14066 D9 0.07155 0.00002 0.00496 -0.00013 0.00482 0.07638 D10 -2.05412 0.00008 0.00521 0.00037 0.00558 -2.04854 D11 -2.97876 -0.00004 0.00056 0.00228 0.00284 -2.97592 D12 -0.93640 0.00004 0.00121 0.00241 0.00361 -0.93279 D13 1.17980 -0.00002 0.00150 0.00161 0.00311 1.18291 D14 -0.87826 -0.00008 -0.00003 0.00257 0.00254 -0.87572 D15 1.16410 -0.00001 0.00062 0.00269 0.00331 1.16742 D16 -3.00289 -0.00006 0.00092 0.00190 0.00281 -3.00007 D17 1.16791 0.00001 0.00079 0.00277 0.00356 1.17148 D18 -3.07291 0.00009 0.00144 0.00290 0.00434 -3.06857 D19 -0.95672 0.00003 0.00173 0.00210 0.00384 -0.95288 D20 -1.01746 -0.00002 -0.00190 0.00359 0.00169 -1.01577 D21 2.10570 0.00004 -0.00133 0.00565 0.00432 2.11002 D22 -3.13779 0.00003 -0.00084 0.00289 0.00205 -3.13574 D23 -0.01463 0.00009 -0.00028 0.00496 0.00468 -0.00995 D24 1.08768 -0.00008 -0.00164 0.00292 0.00128 1.08896 D25 -2.07235 -0.00001 -0.00107 0.00499 0.00391 -2.06844 D26 0.01138 0.00003 0.00103 -0.00158 -0.00055 0.01083 D27 -3.12952 -0.00011 -0.00166 -0.00080 -0.00246 -3.13198 D28 3.13379 0.00009 0.00161 0.00057 0.00218 3.13597 D29 -0.00711 -0.00004 -0.00109 0.00136 0.00027 -0.00684 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.018891 0.001800 NO RMS Displacement 0.004572 0.001200 NO Predicted change in Energy=-3.944297D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.166497 2.621424 -0.108988 2 1 0 -1.936781 2.719169 -0.855670 3 6 0 -0.873297 3.646676 0.663113 4 1 0 -1.384521 4.586483 0.575164 5 1 0 -0.111177 3.586729 1.418157 6 6 0 -0.493343 1.271934 -0.049118 7 1 0 -1.245222 0.507953 0.129782 8 1 0 0.213808 1.241010 0.771370 9 6 0 0.245368 0.934090 -1.372848 10 1 0 0.568061 -0.100901 -1.349467 11 1 0 -0.454331 1.040260 -2.198122 12 6 0 1.435203 1.834129 -1.595286 13 1 0 1.220306 2.887012 -1.628908 14 6 0 2.675214 1.412778 -1.727229 15 1 0 2.927950 0.368643 -1.693701 16 1 0 3.491079 2.094461 -1.875624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077230 0.000000 3 C 1.316528 2.073154 0.000000 4 H 2.092141 2.416431 1.073462 0.000000 5 H 2.092292 3.042332 1.074483 1.825254 0.000000 6 C 1.509253 2.197391 2.508194 3.488576 2.767169 7 H 2.128372 2.517706 3.205363 4.105140 3.524887 8 H 2.141451 3.075263 2.642110 3.712861 2.454862 9 C 2.537282 2.866313 3.571368 4.448737 3.866953 10 H 3.458111 3.804058 4.491361 5.430317 4.660442 11 H 2.715095 2.611239 3.893020 4.596962 4.436185 12 C 3.098025 3.563790 3.703358 4.498571 3.813625 13 H 2.842098 3.254729 3.195876 3.811988 3.398096 14 C 4.340308 4.872039 4.826590 5.644011 4.731120 15 H 4.934657 5.467437 5.545228 6.444791 5.410733 16 H 5.009163 5.558078 5.282266 5.999001 5.104126 6 7 8 9 10 6 C 0.000000 7 H 1.086735 0.000000 8 H 1.083614 1.754359 0.000000 9 C 1.553092 2.159016 2.166302 0.000000 10 H 2.168446 2.418031 2.534594 1.084382 0.000000 11 H 2.161808 2.515551 3.050343 1.087165 1.751499 12 C 2.534953 3.452431 2.728489 1.508395 2.134643 13 H 2.835632 3.851200 3.079560 2.197720 3.071015 14 C 3.588266 4.431368 3.511555 2.501775 2.621835 15 H 3.902030 4.556300 3.768842 2.760240 2.430647 16 H 4.459630 5.382491 4.298309 3.483373 3.693303 11 12 13 14 15 11 H 0.000000 12 C 2.136347 0.000000 13 H 2.557129 1.075115 0.000000 14 C 3.186623 1.316273 2.073594 0.000000 15 H 3.485016 2.094190 3.043424 1.074810 0.000000 16 H 4.096536 2.091170 2.417729 1.073475 1.824461 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 -1.697278 -0.135578 -0.287819 2 1 0 -1.953665 -0.538692 -1.253319 3 6 0 -2.278651 0.968133 0.132983 4 1 0 -3.010847 1.483780 -0.458894 5 1 0 -2.048172 1.399788 1.089573 6 6 0 -0.659340 -0.915222 0.482041 7 1 0 -1.009371 -1.935193 0.616690 8 1 0 -0.515363 -0.480760 1.464249 9 6 0 0.703098 -0.957373 -0.262326 10 1 0 1.362512 -1.659345 0.235963 11 1 0 0.536330 -1.324919 -1.271794 12 6 0 1.353525 0.402496 -0.316698 13 1 0 0.774210 1.175012 -0.789440 14 6 0 2.539263 0.682937 0.181250 15 1 0 3.143939 -0.062351 0.665119 16 1 0 2.956728 1.670326 0.125268 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0183562 1.9277281 1.6583880 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 217.6456341395 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000177 -0.000190 0.000305 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692660972 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 0.000159370 0.000098666 0.000012254 2 1 -0.000037931 -0.000025359 0.000016576 3 6 -0.000058458 -0.000042245 -0.000003806 4 1 0.000014214 -0.000004634 -0.000018234 5 1 -0.000002732 0.000003698 -0.000016001 6 6 -0.000099261 -0.000054481 0.000054284 7 1 -0.000003433 0.000005457 -0.000002002 8 1 0.000004987 0.000002668 0.000010866 9 6 -0.000006120 -0.000023681 -0.000036439 10 1 0.000021631 0.000020699 -0.000000906 11 1 -0.000006697 0.000001036 -0.000007082 12 6 -0.000035339 0.000036197 -0.000043028 13 1 -0.000003460 -0.000016063 0.000017854 14 6 0.000046844 -0.000003614 0.000030634 15 1 -0.000002668 0.000003497 -0.000010671 16 1 0.000009055 -0.000001842 -0.000004299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159370 RMS 0.000038448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091617 RMS 0.000023861 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -3.66D-06 DEPred=-3.94D-06 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 2.4642D+00 5.4857D-02 Trust test= 9.29D-01 RLast= 1.83D-02 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00190 0.00257 0.00373 0.01585 0.01690 Eigenvalues --- 0.02647 0.03053 0.03548 0.04155 0.04725 Eigenvalues --- 0.05061 0.05384 0.05540 0.09051 0.09324 Eigenvalues --- 0.12623 0.12947 0.13993 0.15140 0.15995 Eigenvalues --- 0.16015 0.16106 0.16268 0.19166 0.20857 Eigenvalues --- 0.22695 0.24402 0.27830 0.29012 0.30808 Eigenvalues --- 0.36764 0.37143 0.37225 0.37230 0.37234 Eigenvalues --- 0.37251 0.37279 0.37386 0.37622 0.37691 Eigenvalues --- 0.54745 0.66409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.02554031D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97317 0.05246 -0.04747 -0.00377 0.02562 Iteration 1 RMS(Cart)= 0.00236596 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03567 0.00001 -0.00001 0.00003 0.00001 2.03569 R2 2.48788 -0.00007 0.00002 -0.00013 -0.00011 2.48777 R3 2.85207 -0.00001 0.00007 -0.00002 0.00005 2.85212 R4 2.02855 -0.00001 -0.00001 -0.00001 -0.00002 2.02853 R5 2.03048 -0.00001 -0.00002 -0.00003 -0.00005 2.03043 R6 2.05363 0.00000 -0.00003 -0.00001 -0.00004 2.05359 R7 2.04773 0.00001 -0.00003 0.00006 0.00003 2.04776 R8 2.93492 0.00005 0.00015 0.00017 0.00031 2.93523 R9 2.04918 -0.00001 -0.00003 0.00001 -0.00002 2.04916 R10 2.05444 0.00001 -0.00004 0.00006 0.00003 2.05447 R11 2.85045 0.00002 0.00006 0.00004 0.00009 2.85054 R12 2.03167 -0.00002 -0.00005 -0.00003 -0.00008 2.03159 R13 2.48740 0.00005 0.00001 0.00007 0.00008 2.48747 R14 2.03110 0.00000 -0.00001 0.00000 0.00000 2.03109 R15 2.02857 0.00001 0.00000 0.00002 0.00002 2.02859 A1 2.08874 -0.00002 0.00009 -0.00014 -0.00005 2.08869 A2 2.01258 -0.00005 0.00004 -0.00025 -0.00021 2.01237 A3 2.18184 0.00006 -0.00012 0.00039 0.00027 2.18211 A4 2.12666 -0.00001 0.00002 -0.00003 -0.00002 2.12665 A5 2.12543 0.00000 -0.00011 0.00009 -0.00002 2.12541 A6 2.03109 0.00001 0.00009 -0.00005 0.00004 2.03112 A7 1.90343 0.00003 0.00014 0.00005 0.00019 1.90362 A8 1.92476 0.00002 -0.00011 -0.00002 -0.00013 1.92463 A9 1.95286 -0.00009 -0.00014 -0.00014 -0.00028 1.95258 A10 1.88262 -0.00001 0.00019 -0.00003 0.00015 1.88277 A11 1.89280 0.00004 0.00013 0.00003 0.00016 1.89296 A12 1.90578 0.00002 -0.00021 0.00012 -0.00008 1.90570 A13 1.90793 0.00003 -0.00001 0.00007 0.00007 1.90800 A14 1.89614 0.00001 -0.00006 0.00009 0.00003 1.89617 A15 1.95097 -0.00004 -0.00011 0.00004 -0.00007 1.95090 A16 1.87664 0.00000 0.00014 -0.00002 0.00012 1.87676 A17 1.91554 0.00000 0.00001 -0.00013 -0.00013 1.91541 A18 1.91502 0.00001 0.00004 -0.00005 -0.00002 1.91500 A19 2.01672 -0.00002 0.00001 -0.00008 -0.00006 2.01666 A20 2.17351 0.00002 -0.00005 0.00008 0.00003 2.17355 A21 2.09284 0.00000 0.00004 -0.00001 0.00002 2.09286 A22 2.12865 -0.00001 -0.00004 0.00003 -0.00002 2.12864 A23 2.12535 0.00001 -0.00002 0.00007 0.00005 2.12540 A24 2.02918 0.00000 0.00006 -0.00009 -0.00003 2.02915 D1 0.00425 -0.00003 0.00044 -0.00201 -0.00158 0.00267 D2 -3.14115 0.00000 -0.00022 -0.00002 -0.00024 -3.14139 D3 3.13929 -0.00001 0.00045 -0.00095 -0.00050 3.13880 D4 -0.00611 0.00002 -0.00020 0.00104 0.00084 -0.00527 D5 -1.00723 0.00002 0.00151 0.00243 0.00393 -1.00330 D6 -3.07151 0.00000 0.00125 0.00245 0.00370 -3.06781 D7 1.08676 0.00003 0.00168 0.00241 0.00409 1.09084 D8 2.14066 0.00000 0.00149 0.00141 0.00290 2.14355 D9 0.07638 -0.00001 0.00124 0.00143 0.00267 0.07904 D10 -2.04854 0.00001 0.00166 0.00139 0.00305 -2.04549 D11 -2.97592 -0.00003 -0.00106 -0.00112 -0.00218 -2.97810 D12 -0.93279 -0.00001 -0.00093 -0.00105 -0.00198 -0.93477 D13 1.18291 -0.00002 -0.00099 -0.00103 -0.00202 1.18089 D14 -0.87572 -0.00002 -0.00087 -0.00113 -0.00201 -0.87772 D15 1.16742 0.00000 -0.00075 -0.00106 -0.00181 1.16561 D16 -3.00007 -0.00001 -0.00081 -0.00104 -0.00185 -3.00192 D17 1.17148 0.00000 -0.00069 -0.00109 -0.00178 1.16970 D18 -3.06857 0.00002 -0.00056 -0.00102 -0.00158 -3.07015 D19 -0.95288 0.00001 -0.00062 -0.00100 -0.00162 -0.95450 D20 -1.01577 0.00001 -0.00136 0.00102 -0.00034 -1.01611 D21 2.11002 0.00000 -0.00138 0.00046 -0.00092 2.10910 D22 -3.13574 0.00001 -0.00128 0.00099 -0.00029 -3.13603 D23 -0.00995 -0.00001 -0.00130 0.00043 -0.00087 -0.01082 D24 1.08896 0.00000 -0.00148 0.00112 -0.00035 1.08861 D25 -2.06844 -0.00001 -0.00150 0.00056 -0.00093 -2.06937 D26 0.01083 0.00002 0.00020 0.00057 0.00077 0.01160 D27 -3.13198 0.00000 0.00002 -0.00005 -0.00003 -3.13201 D28 3.13597 0.00000 0.00018 -0.00001 0.00017 3.13614 D29 -0.00684 -0.00001 0.00000 -0.00063 -0.00063 -0.00748 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.008228 0.001800 NO RMS Displacement 0.002366 0.001200 NO Predicted change in Energy=-2.871775D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.166275 2.621003 -0.108816 2 1 0 -1.938503 2.718635 -0.853514 3 6 0 -0.870743 3.646539 0.661922 4 1 0 -1.380935 4.586881 0.573834 5 1 0 -0.106823 3.586685 1.415112 6 6 0 -0.494514 1.270772 -0.049392 7 1 0 -1.247127 0.507293 0.128435 8 1 0 0.212162 1.238777 0.771486 9 6 0 0.244948 0.933530 -1.373050 10 1 0 0.568648 -0.101131 -1.349597 11 1 0 -0.454566 1.039179 -2.198567 12 6 0 1.434129 1.834626 -1.595033 13 1 0 1.218245 2.887253 -1.628977 14 6 0 2.674725 1.414441 -1.725603 15 1 0 2.928390 0.370541 -1.691860 16 1 0 3.490061 2.096823 -1.873754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077238 0.000000 3 C 1.316472 2.073080 0.000000 4 H 2.092072 2.416309 1.073451 0.000000 5 H 2.092209 3.042241 1.074455 1.825241 0.000000 6 C 1.509278 2.197276 2.508343 3.488657 2.767405 7 H 2.128520 2.516398 3.206422 4.106011 3.526825 8 H 2.141394 3.075055 2.642348 3.713061 2.455336 9 C 2.537204 2.867747 3.570195 4.447564 3.864819 10 H 3.458253 3.805651 4.490333 5.429357 4.658312 11 H 2.715835 2.613773 3.892804 4.596798 4.435019 12 C 3.096665 3.564543 3.699906 4.494828 3.808571 13 H 2.840373 3.254970 3.191959 3.807472 3.392858 14 C 4.338557 4.872713 4.822124 5.639163 4.724378 15 H 4.933244 5.468365 5.541287 6.440588 5.404570 16 H 5.007119 5.558493 5.277110 5.993136 5.096460 6 7 8 9 10 6 C 0.000000 7 H 1.086715 0.000000 8 H 1.083630 1.754454 0.000000 9 C 1.553257 2.159264 2.166399 0.000000 10 H 2.168632 2.419049 2.534054 1.084369 0.000000 11 H 2.161987 2.515153 3.050505 1.087180 1.751578 12 C 2.535074 3.452722 2.729221 1.508443 2.134584 13 H 2.835779 3.851074 3.080892 2.197690 3.070907 14 C 3.588092 4.431850 3.511485 2.501876 2.621812 15 H 3.901845 4.557096 3.768262 2.760337 2.430638 16 H 4.459540 5.382966 4.298623 3.483492 3.693291 11 12 13 14 15 11 H 0.000000 12 C 2.136389 0.000000 13 H 2.556972 1.075074 0.000000 14 C 3.187001 1.316314 2.073607 0.000000 15 H 3.485430 2.094215 3.043418 1.074808 0.000000 16 H 4.096852 2.091241 2.417818 1.073484 1.824447 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 -1.697042 -0.135385 -0.287254 2 1 0 -1.956067 -0.539502 -1.251639 3 6 0 -2.275740 0.969864 0.133022 4 1 0 -3.007231 1.486572 -0.458781 5 1 0 -2.042783 1.402449 1.088560 6 6 0 -0.659756 -0.916564 0.481977 7 1 0 -1.010266 -1.936501 0.615474 8 1 0 -0.515677 -0.483075 1.464618 9 6 0 0.702878 -0.958288 -0.262397 10 1 0 1.362767 -1.659526 0.236268 11 1 0 0.536380 -1.326339 -1.271742 12 6 0 1.352490 0.402003 -0.317302 13 1 0 0.772831 1.173816 -0.790677 14 6 0 2.537640 0.683670 0.181462 15 1 0 3.142684 -0.060978 0.665850 16 1 0 2.954541 1.671281 0.125029 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0063436 1.9303491 1.6596244 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 217.6631663375 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000052 -0.000048 0.000119 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661185 A.U. after 8 cycles NFock= 8 Conv=0.79D-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 -0.000034492 -0.000032308 0.000027459 2 1 0.000003434 0.000005536 -0.000021740 3 6 0.000050262 0.000020466 -0.000049443 4 1 -0.000018211 -0.000010977 0.000011722 5 1 -0.000007285 -0.000002426 0.000021684 6 6 0.000012127 0.000014488 0.000014724 7 1 0.000002186 0.000009042 -0.000002778 8 1 0.000006176 -0.000011339 -0.000003658 9 6 -0.000008968 0.000000244 -0.000022334 10 1 -0.000003190 0.000004260 0.000004620 11 1 -0.000001877 -0.000000740 0.000008845 12 6 0.000010284 0.000001569 0.000023689 13 1 0.000000608 0.000002837 -0.000000870 14 6 -0.000012795 -0.000003197 -0.000041316 15 1 0.000000719 0.000001542 0.000014563 16 1 0.000001022 0.000001004 0.000014833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050262 RMS 0.000017421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025683 RMS 0.000008855 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -2.13D-07 DEPred=-2.87D-07 R= 7.43D-01 Trust test= 7.43D-01 RLast= 1.05D-02 DXMaxT set to 1.47D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00190 0.00261 0.00385 0.01569 0.01897 Eigenvalues --- 0.02646 0.03043 0.03864 0.04564 0.04793 Eigenvalues --- 0.05056 0.05384 0.05479 0.09051 0.09395 Eigenvalues --- 0.12587 0.12947 0.13978 0.15128 0.15995 Eigenvalues --- 0.16015 0.16075 0.16227 0.18775 0.20860 Eigenvalues --- 0.21499 0.23828 0.27833 0.28982 0.30620 Eigenvalues --- 0.36779 0.37123 0.37228 0.37230 0.37235 Eigenvalues --- 0.37251 0.37305 0.37383 0.37574 0.37701 Eigenvalues --- 0.54795 0.66395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.88691720D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.74582 0.27429 -0.00536 -0.03493 0.02018 Iteration 1 RMS(Cart)= 0.00029171 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03569 0.00001 -0.00001 0.00004 0.00003 2.03571 R2 2.48777 0.00000 0.00003 -0.00003 0.00000 2.48777 R3 2.85212 -0.00001 -0.00001 -0.00004 -0.00004 2.85208 R4 2.02853 0.00000 0.00001 -0.00002 -0.00001 2.02852 R5 2.03043 0.00001 0.00001 0.00002 0.00002 2.03045 R6 2.05359 -0.00001 0.00000 -0.00002 -0.00002 2.05357 R7 2.04776 0.00000 -0.00001 0.00002 0.00000 2.04776 R8 2.93523 -0.00001 -0.00003 0.00001 -0.00002 2.93521 R9 2.04916 0.00000 0.00001 -0.00003 -0.00002 2.04914 R10 2.05447 -0.00001 -0.00002 0.00000 -0.00001 2.05446 R11 2.85054 0.00000 -0.00003 0.00006 0.00002 2.85057 R12 2.03159 0.00000 0.00002 -0.00001 0.00001 2.03160 R13 2.48747 -0.00001 -0.00004 0.00006 0.00001 2.48749 R14 2.03109 0.00000 0.00000 -0.00001 -0.00001 2.03109 R15 2.02859 0.00000 -0.00001 0.00001 0.00000 2.02859 A1 2.08869 0.00000 0.00004 -0.00003 0.00001 2.08870 A2 2.01237 0.00000 0.00005 -0.00004 0.00000 2.01237 A3 2.18211 0.00000 -0.00009 0.00008 -0.00001 2.18210 A4 2.12665 -0.00001 0.00002 -0.00008 -0.00006 2.12659 A5 2.12541 0.00001 -0.00003 0.00006 0.00003 2.12544 A6 2.03112 0.00000 0.00000 0.00002 0.00003 2.03115 A7 1.90362 0.00000 0.00000 -0.00003 -0.00004 1.90358 A8 1.92463 0.00002 -0.00001 0.00017 0.00016 1.92479 A9 1.95258 -0.00003 0.00004 -0.00022 -0.00018 1.95240 A10 1.88277 0.00000 0.00001 0.00002 0.00003 1.88280 A11 1.89296 0.00001 -0.00001 0.00003 0.00002 1.89298 A12 1.90570 0.00000 -0.00003 0.00004 0.00002 1.90571 A13 1.90800 0.00000 0.00002 -0.00004 -0.00002 1.90798 A14 1.89617 0.00000 -0.00002 0.00002 0.00000 1.89618 A15 1.95090 -0.00001 -0.00004 -0.00007 -0.00011 1.95080 A16 1.87676 0.00000 0.00000 0.00004 0.00004 1.87680 A17 1.91541 0.00000 0.00005 -0.00006 0.00000 1.91541 A18 1.91500 0.00001 -0.00002 0.00011 0.00010 1.91510 A19 2.01666 0.00000 0.00002 -0.00001 0.00001 2.01667 A20 2.17355 -0.00001 -0.00003 0.00001 -0.00002 2.17353 A21 2.09286 0.00000 0.00001 0.00000 0.00001 2.09287 A22 2.12864 0.00000 0.00000 -0.00002 -0.00002 2.12862 A23 2.12540 0.00000 -0.00002 0.00002 0.00000 2.12540 A24 2.02915 0.00000 0.00002 0.00000 0.00002 2.02916 D1 0.00267 0.00003 0.00052 0.00019 0.00072 0.00339 D2 -3.14139 -0.00001 0.00008 -0.00019 -0.00011 -3.14150 D3 3.13880 0.00001 0.00005 0.00016 0.00020 3.13900 D4 -0.00527 -0.00002 -0.00039 -0.00023 -0.00063 -0.00589 D5 -1.00330 0.00000 -0.00062 0.00005 -0.00057 -1.00387 D6 -3.06781 -0.00001 -0.00063 -0.00005 -0.00068 -3.06849 D7 1.09084 -0.00001 -0.00061 -0.00007 -0.00069 1.09016 D8 2.14355 0.00001 -0.00017 0.00008 -0.00008 2.14347 D9 0.07904 0.00000 -0.00017 -0.00002 -0.00019 0.07886 D10 -2.04549 0.00000 -0.00016 -0.00004 -0.00019 -2.04568 D11 -2.97810 0.00001 0.00033 -0.00004 0.00029 -2.97781 D12 -0.93477 0.00001 0.00033 -0.00001 0.00032 -0.93445 D13 1.18089 0.00001 0.00028 0.00010 0.00038 1.18126 D14 -0.87772 0.00000 0.00035 -0.00020 0.00014 -0.87758 D15 1.16561 0.00000 0.00034 -0.00017 0.00017 1.16578 D16 -3.00192 0.00000 0.00029 -0.00006 0.00023 -3.00169 D17 1.16970 0.00000 0.00033 -0.00014 0.00020 1.16990 D18 -3.07015 0.00000 0.00033 -0.00010 0.00023 -3.06992 D19 -0.95450 0.00000 0.00028 0.00001 0.00028 -0.95421 D20 -1.01611 0.00000 -0.00009 0.00018 0.00009 -1.01601 D21 2.10910 0.00000 -0.00009 0.00013 0.00004 2.10914 D22 -3.13603 0.00000 -0.00013 0.00032 0.00019 -3.13584 D23 -0.01082 0.00000 -0.00013 0.00027 0.00014 -0.01068 D24 1.08861 0.00000 -0.00014 0.00023 0.00009 1.08870 D25 -2.06937 0.00000 -0.00014 0.00018 0.00004 -2.06934 D26 0.01160 -0.00001 -0.00021 -0.00001 -0.00023 0.01137 D27 -3.13201 0.00001 0.00025 0.00006 0.00031 -3.13170 D28 3.13614 -0.00001 -0.00021 -0.00007 -0.00028 3.13585 D29 -0.00748 0.00001 0.00025 0.00001 0.00026 -0.00722 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000800 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-4.305610D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0772 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3165 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5093 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0735 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0745 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0867 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5533 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0844 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0872 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5084 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0751 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6732 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.3004 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.0258 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.848 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.7771 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.3748 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.0696 -DE/DX = 0.0 ! ! A8 A(1,6,8) 110.2733 -DE/DX = 0.0 ! ! A9 A(1,6,9) 111.8749 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.875 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.4585 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.1884 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.3204 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.6427 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.7784 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.5306 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7449 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7215 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.546 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.5351 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9123 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.9618 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7766 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2615 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.1533 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.9882 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 179.8397 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -0.3018 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -57.4847 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -175.7725 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) 62.5008 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 122.8166 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) 4.5288 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) -117.1979 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) -170.6326 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) -53.5583 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) 67.6598 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -50.2898 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 66.7845 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -171.9974 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 67.0189 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -175.9068 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -54.6887 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -58.2186 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 120.8425 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -179.6813 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -0.6201 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 62.3725 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -118.5663 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.6647 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.451 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.6874 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.4283 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.166275 2.621003 -0.108816 2 1 0 -1.938503 2.718635 -0.853514 3 6 0 -0.870743 3.646539 0.661922 4 1 0 -1.380935 4.586881 0.573834 5 1 0 -0.106823 3.586685 1.415112 6 6 0 -0.494514 1.270772 -0.049392 7 1 0 -1.247127 0.507293 0.128435 8 1 0 0.212162 1.238777 0.771486 9 6 0 0.244948 0.933530 -1.373050 10 1 0 0.568648 -0.101131 -1.349597 11 1 0 -0.454566 1.039179 -2.198567 12 6 0 1.434129 1.834626 -1.595033 13 1 0 1.218245 2.887253 -1.628977 14 6 0 2.674725 1.414441 -1.725603 15 1 0 2.928390 0.370541 -1.691860 16 1 0 3.490061 2.096823 -1.873754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077238 0.000000 3 C 1.316472 2.073080 0.000000 4 H 2.092072 2.416309 1.073451 0.000000 5 H 2.092209 3.042241 1.074455 1.825241 0.000000 6 C 1.509278 2.197276 2.508343 3.488657 2.767405 7 H 2.128520 2.516398 3.206422 4.106011 3.526825 8 H 2.141394 3.075055 2.642348 3.713061 2.455336 9 C 2.537204 2.867747 3.570195 4.447564 3.864819 10 H 3.458253 3.805651 4.490333 5.429357 4.658312 11 H 2.715835 2.613773 3.892804 4.596798 4.435019 12 C 3.096665 3.564543 3.699906 4.494828 3.808571 13 H 2.840373 3.254970 3.191959 3.807472 3.392858 14 C 4.338557 4.872713 4.822124 5.639163 4.724378 15 H 4.933244 5.468365 5.541287 6.440588 5.404570 16 H 5.007119 5.558493 5.277110 5.993136 5.096460 6 7 8 9 10 6 C 0.000000 7 H 1.086715 0.000000 8 H 1.083630 1.754454 0.000000 9 C 1.553257 2.159264 2.166399 0.000000 10 H 2.168632 2.419049 2.534054 1.084369 0.000000 11 H 2.161987 2.515153 3.050505 1.087180 1.751578 12 C 2.535074 3.452722 2.729221 1.508443 2.134584 13 H 2.835779 3.851074 3.080892 2.197690 3.070907 14 C 3.588092 4.431850 3.511485 2.501876 2.621812 15 H 3.901845 4.557096 3.768262 2.760337 2.430638 16 H 4.459540 5.382966 4.298623 3.483492 3.693291 11 12 13 14 15 11 H 0.000000 12 C 2.136389 0.000000 13 H 2.556972 1.075074 0.000000 14 C 3.187001 1.316314 2.073607 0.000000 15 H 3.485430 2.094215 3.043418 1.074808 0.000000 16 H 4.096852 2.091241 2.417818 1.073484 1.824447 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 -1.697042 -0.135385 -0.287254 2 1 0 -1.956067 -0.539502 -1.251639 3 6 0 -2.275740 0.969864 0.133022 4 1 0 -3.007231 1.486572 -0.458781 5 1 0 -2.042783 1.402449 1.088560 6 6 0 -0.659756 -0.916564 0.481977 7 1 0 -1.010266 -1.936501 0.615474 8 1 0 -0.515677 -0.483075 1.464618 9 6 0 0.702878 -0.958288 -0.262397 10 1 0 1.362767 -1.659526 0.236268 11 1 0 0.536380 -1.326339 -1.271742 12 6 0 1.352490 0.402003 -0.317302 13 1 0 0.772831 1.173816 -0.790677 14 6 0 2.537640 0.683670 0.181462 15 1 0 3.142684 -0.060978 0.665850 16 1 0 2.954541 1.671281 0.125029 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0063436 1.9303491 1.6596244 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09975 -1.04993 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63720 -0.60047 Alpha occ. eigenvalues -- -0.59745 -0.54805 -0.52246 -0.50763 -0.47397 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19628 0.29152 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33292 0.35810 0.36382 0.37590 Alpha virt. eigenvalues -- 0.38114 0.38940 0.43554 0.50521 0.52541 Alpha virt. eigenvalues -- 0.59833 0.60600 0.86674 0.87431 0.94278 Alpha virt. eigenvalues -- 0.95009 0.96970 1.01303 1.02701 1.04078 Alpha virt. eigenvalues -- 1.08679 1.10366 1.11573 1.11995 1.14073 Alpha virt. eigenvalues -- 1.17226 1.19479 1.29576 1.31550 1.34791 Alpha virt. eigenvalues -- 1.34972 1.38376 1.40006 1.40323 1.43619 Alpha virt. eigenvalues -- 1.44691 1.53724 1.59663 1.63880 1.66020 Alpha virt. eigenvalues -- 1.73924 1.77061 2.01318 2.08161 2.32996 Alpha virt. eigenvalues -- 2.48423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.288887 0.397754 0.541972 -0.051570 -0.054386 0.270182 2 H 0.397754 0.460396 -0.041058 -0.002095 0.002299 -0.040621 3 C 0.541972 -0.041058 5.195651 0.395991 0.399411 -0.078907 4 H -0.051570 -0.002095 0.395991 0.466335 -0.021370 0.002579 5 H -0.054386 0.002299 0.399411 -0.021370 0.464956 -0.001787 6 C 0.270182 -0.040621 -0.078907 0.002579 -0.001787 5.455867 7 H -0.048683 -0.000656 0.001061 -0.000063 0.000055 0.386852 8 H -0.048875 0.002209 0.001849 0.000054 0.002249 0.388731 9 C -0.091438 0.000040 0.000614 -0.000071 0.000001 0.248858 10 H 0.003524 -0.000037 -0.000048 0.000001 0.000000 -0.037508 11 H -0.001451 0.001975 0.000180 0.000000 0.000006 -0.048712 12 C -0.000173 0.000154 0.000109 0.000002 0.000067 -0.090444 13 H 0.004260 0.000078 0.001673 0.000035 0.000050 -0.001726 14 C 0.000198 0.000000 0.000054 0.000000 0.000004 0.000542 15 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000012 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000070 7 8 9 10 11 12 1 C -0.048683 -0.048875 -0.091438 0.003524 -0.001451 -0.000173 2 H -0.000656 0.002209 0.000040 -0.000037 0.001975 0.000154 3 C 0.001061 0.001849 0.000614 -0.000048 0.000180 0.000109 4 H -0.000063 0.000054 -0.000071 0.000001 0.000000 0.000002 5 H 0.000055 0.002249 0.000001 0.000000 0.000006 0.000067 6 C 0.386852 0.388731 0.248858 -0.037508 -0.048712 -0.090444 7 H 0.503828 -0.021922 -0.044836 -0.002190 -0.000459 0.004085 8 H -0.021922 0.489445 -0.041346 -0.000747 0.003157 -0.000313 9 C -0.044836 -0.041346 5.462576 0.393961 0.383742 0.265662 10 H -0.002190 -0.000747 0.393961 0.491679 -0.023286 -0.050608 11 H -0.000459 0.003157 0.383742 -0.023286 0.514277 -0.048381 12 C 0.004085 -0.000313 0.265662 -0.050608 -0.048381 5.290692 13 H 0.000020 0.000338 -0.039533 0.002173 -0.000048 0.394988 14 C -0.000026 0.000863 -0.080356 0.001972 0.000664 0.544568 15 H -0.000001 0.000046 -0.001840 0.002396 0.000083 -0.054818 16 H 0.000001 -0.000011 0.002671 0.000058 -0.000066 -0.051773 13 14 15 16 1 C 0.004260 0.000198 -0.000001 0.000001 2 H 0.000078 0.000000 0.000000 0.000000 3 C 0.001673 0.000054 0.000000 0.000000 4 H 0.000035 0.000000 0.000000 0.000000 5 H 0.000050 0.000004 0.000000 0.000000 6 C -0.001726 0.000542 0.000012 -0.000070 7 H 0.000020 -0.000026 -0.000001 0.000001 8 H 0.000338 0.000863 0.000046 -0.000011 9 C -0.039533 -0.080356 -0.001840 0.002671 10 H 0.002173 0.001972 0.002396 0.000058 11 H -0.000048 0.000664 0.000083 -0.000066 12 C 0.394988 0.544568 -0.054818 -0.051773 13 H 0.441885 -0.038972 0.002189 -0.001941 14 C -0.038972 5.195734 0.399795 0.396778 15 H 0.002189 0.399795 0.472547 -0.021972 16 H -0.001941 0.396778 -0.021972 0.467844 Mulliken charges: 1 1 C -0.210200 2 H 0.219562 3 C -0.418553 4 H 0.210171 5 H 0.208447 6 C -0.453849 7 H 0.222935 8 H 0.224272 9 C -0.458705 10 H 0.218662 11 H 0.218320 12 C -0.203818 13 H 0.234531 14 C -0.421818 15 H 0.201565 16 H 0.208480 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009361 3 C 0.000065 6 C -0.006642 9 C -0.021724 12 C 0.030713 14 C -0.011773 Electronic spatial extent (au): = 772.0202 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1585 Y= -0.2968 Z= -0.0521 Tot= 0.3404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0497 YY= -37.4370 ZZ= -39.2189 XY= -0.8895 XZ= 2.1013 YZ= 0.1623 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1479 YY= 1.4649 ZZ= -0.3170 XY= -0.8895 XZ= 2.1013 YZ= 0.1623 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7568 YYY= 0.4751 ZZZ= -0.0861 XYY= 0.1272 XXY= 4.9254 XXZ= 1.0482 XZZ= -4.0032 YZZ= -0.8151 YYZ= 0.1307 XYZ= -1.8105 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7905 YYYY= -212.9329 ZZZZ= -90.0055 XXXY= -11.2044 XXXZ= 30.2923 YYYX= 2.8012 YYYZ= -1.4254 ZZZX= 2.5800 ZZZY= 2.9680 XXYY= -148.5209 XXZZ= -145.8631 YYZZ= -50.9656 XXYZ= -1.3070 YYXZ= -0.0227 ZZXY= -3.3521 N-N= 2.176631663375D+02 E-N=-9.735430442078D+02 KE= 2.312809395745D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RHF|3-21G|C6H10|AL1913|12-Oct-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-1.1662753644,2.6210034879,-0.1088156581|H,-1.93850 25097,2.7186350593,-0.8535139928|C,-0.8707432527,3.6465392081,0.661921 6052|H,-1.3809348865,4.5868812171,0.5738337299|H,-0.1068227244,3.58668 52075,1.4151123406|C,-0.4945139944,1.2707721862,-0.0493915732|H,-1.247 1272349,0.5072926261,0.1284349216|H,0.2121620158,1.2387774633,0.771485 8253|C,0.2449477147,0.9335301725,-1.3730498886|H,0.5686478054,-0.10113 08182,-1.3495974801|H,-0.4545661297,1.0391794613,-2.1985674627|C,1.434 1287963,1.8346258437,-1.595032712|H,1.2182448568,2.8872534888,-1.62897 69586|C,2.6747246902,1.4144408892,-1.7256034479|H,2.9283903215,0.37054 12339,-1.6918595179|H,3.490061066,2.0968225934,-1.8737542408||Version= EM64W-G09RevD.01|State=1-A|HF=-231.6926612|RMSD=7.887e-009|RMSF=1.742e -005|Dipole=-0.1165859,-0.0659341,0.0006536|Quadrupole=0.1827533,1.434 4092,-1.6171625,-0.1400288,1.2222782,0.1045443|PG=C01 [X(C6H10)]||@ If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 12 13:42:52 2015.