Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7136. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 01-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ga uche_1.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- gauche_1 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.87897 1.13124 -1.33624 H -3.36899 1.99515 -1.70836 C -4.72786 1.23047 -0.05517 H -5.12593 2.21973 0.03317 H -5.53148 0.52572 -0.10433 C -3.84722 0.92025 1.1695 H -3.44914 -0.06901 1.08116 H -4.43703 0.9892 2.0596 C -3.77786 -0.05028 -1.99227 H -4.28783 -0.91419 -1.62014 H -3.18804 -0.11923 -2.88236 C -2.69061 1.93457 1.24025 H -2.81271 2.84815 1.78373 C -1.51815 1.67009 0.61418 H -1.39606 0.75651 0.07071 H -0.71454 2.37485 0.66334 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) 1.54 estimate D2E/DX2 ! ! R3 R(1,9) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(3,6) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,12) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,9) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,3,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(3,6,12) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,12) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,12) 109.4712 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(6,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(6,12,14) 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) 30.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 150.0 estimate D2E/DX2 ! ! D3 D(2,1,3,6) -90.0 estimate D2E/DX2 ! ! D4 D(9,1,3,4) -150.0 estimate D2E/DX2 ! ! D5 D(9,1,3,5) -30.0 estimate D2E/DX2 ! ! D6 D(9,1,3,6) 90.0 estimate D2E/DX2 ! ! D7 D(2,1,9,10) -179.9998 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 0.0 estimate D2E/DX2 ! ! D9 D(3,1,9,10) 0.0002 estimate D2E/DX2 ! ! D10 D(3,1,9,11) 180.0 estimate D2E/DX2 ! ! D11 D(1,3,6,7) -60.0 estimate D2E/DX2 ! ! D12 D(1,3,6,8) -180.0 estimate D2E/DX2 ! ! D13 D(1,3,6,12) 60.0 estimate D2E/DX2 ! ! D14 D(4,3,6,7) 180.0 estimate D2E/DX2 ! ! D15 D(4,3,6,8) 60.0 estimate D2E/DX2 ! ! D16 D(4,3,6,12) -60.0 estimate D2E/DX2 ! ! D17 D(5,3,6,7) 60.0 estimate D2E/DX2 ! ! D18 D(5,3,6,8) -60.0 estimate D2E/DX2 ! ! D19 D(5,3,6,12) -180.0 estimate D2E/DX2 ! ! D20 D(3,6,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(3,6,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(7,6,12,13) -150.0 estimate D2E/DX2 ! ! D23 D(7,6,12,14) 30.0 estimate D2E/DX2 ! ! D24 D(8,6,12,13) -30.0 estimate D2E/DX2 ! ! D25 D(8,6,12,14) 150.0 estimate D2E/DX2 ! ! D26 D(6,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(6,12,14,16) -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 -3.878970 1.131237 -1.336239 2 1 0 -3.368993 1.995150 -1.708365 3 6 0 -4.727860 1.230475 -0.055170 4 1 0 -5.125934 2.219733 0.033173 5 1 0 -5.531476 0.525716 -0.104329 6 6 0 -3.847215 0.920246 1.169503 7 1 0 -3.449141 -0.069012 1.081160 8 1 0 -4.437028 0.989198 2.059596 9 6 0 -3.777855 -0.050275 -1.992267 10 1 0 -4.287835 -0.914187 -1.620143 11 1 0 -3.188042 -0.119226 -2.882361 12 6 0 -2.690610 1.934573 1.240254 13 1 0 -2.812708 2.848153 1.783728 14 6 0 -1.518154 1.670092 0.614183 15 1 0 -1.396056 0.756512 0.070709 16 1 0 -0.714538 2.374850 0.663344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.272510 0.000000 4 H 2.148263 2.483995 1.070000 0.000000 5 H 2.148263 3.067328 1.070000 1.747303 0.000000 6 C 2.514809 3.109057 1.540000 2.148263 2.148263 7 H 2.732978 3.471114 2.148263 3.024610 2.468846 8 H 3.444314 4.043534 2.148263 2.468846 2.468846 9 C 1.355200 2.105120 2.509019 3.327561 2.640315 10 H 2.105120 3.052261 2.691159 3.641061 2.432624 11 H 2.105120 2.425200 3.490808 4.210284 3.691218 12 C 2.948875 3.026256 2.514809 2.732978 3.444314 13 H 3.717379 3.637551 3.109057 2.968226 4.043534 14 C 3.109335 2.987557 3.308098 3.695370 4.234691 15 H 2.878331 2.931178 3.367700 4.006796 4.145552 16 H 3.944431 3.579847 4.234692 4.458878 5.216465 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 3.308098 3.091012 4.234691 0.000000 10 H 3.367702 2.952078 4.145553 1.070000 0.000000 11 H 4.234691 3.972429 5.216465 1.070000 1.853294 12 C 1.540000 2.148263 2.148263 3.946000 4.341478 13 H 2.272510 3.067328 2.483995 4.857008 5.283705 14 C 2.509019 2.640315 3.327561 3.854802 4.397937 15 H 2.691159 2.432624 3.641061 3.252652 3.743342 16 H 3.490808 3.691218 4.210284 4.724131 5.366613 11 12 13 14 15 11 H 0.000000 12 C 4.632654 0.000000 13 H 5.542436 1.070000 0.000000 14 C 4.268022 1.355200 2.105120 0.000000 15 H 3.563532 2.105120 3.052261 1.070000 0.000000 16 H 4.991058 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 -1.213750 -0.268362 -0.548113 2 1 0 -0.907364 -0.871472 -1.377141 3 6 0 -0.596404 1.127264 -0.341448 4 1 0 -0.327263 1.542274 -1.290253 5 1 0 -1.309394 1.765276 0.137597 6 6 0 0.659755 1.007325 0.541320 7 1 0 0.390615 0.592315 1.490124 8 1 0 1.088691 1.977013 0.684912 9 6 0 -2.145066 -0.732650 0.320020 10 1 0 -2.451454 -0.129540 1.149046 11 1 0 -2.574002 -1.702339 0.176427 12 6 0 1.685929 0.089064 -0.148147 13 1 0 2.412635 0.504405 -0.814698 14 6 0 1.668558 -1.245052 0.089337 15 1 0 0.941851 -1.660393 0.755887 16 1 0 2.381550 -1.883065 -0.389707 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4511606 2.5484458 1.9996010 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 221.8991531105 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= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723630. 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) = -231.681011984 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17473 -11.17417 -11.16516 -11.16442 -11.15721 Alpha occ. eigenvalues -- -11.15673 -1.09587 -1.03279 -0.96886 -0.86203 Alpha occ. eigenvalues -- -0.76445 -0.74543 -0.65674 -0.63879 -0.59199 Alpha occ. eigenvalues -- -0.57649 -0.54925 -0.53311 -0.50949 -0.47363 Alpha occ. eigenvalues -- -0.46209 -0.34958 -0.34932 Alpha virt. eigenvalues -- 0.17092 0.19128 0.28945 0.29766 0.30683 Alpha virt. eigenvalues -- 0.32439 0.34368 0.36303 0.36703 0.37545 Alpha virt. eigenvalues -- 0.38302 0.38629 0.45026 0.48993 0.50681 Alpha virt. eigenvalues -- 0.57114 0.57500 0.86732 0.88804 0.93068 Alpha virt. eigenvalues -- 0.95767 0.98673 1.01478 1.03299 1.04499 Alpha virt. eigenvalues -- 1.06587 1.08023 1.09530 1.10016 1.15765 Alpha virt. eigenvalues -- 1.18918 1.21277 1.30550 1.32073 1.35215 Alpha virt. eigenvalues -- 1.35902 1.37404 1.40241 1.40585 1.45197 Alpha virt. eigenvalues -- 1.46076 1.48554 1.58326 1.63599 1.69977 Alpha virt. eigenvalues -- 1.76321 1.77885 1.99740 2.09288 2.36681 Alpha virt. eigenvalues -- 2.51957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.305978 0.399025 0.280445 -0.043151 -0.044402 -0.097587 2 H 0.399025 0.432612 -0.030219 -0.001119 0.001646 0.000554 3 C 0.280445 -0.030219 5.463028 0.386110 0.391448 0.236508 4 H -0.043151 -0.001119 0.386110 0.499938 -0.021795 -0.044948 5 H -0.044402 0.001646 0.391448 -0.021795 0.486072 -0.041278 6 C -0.097587 0.000554 0.236508 -0.044948 -0.041278 5.451517 7 H -0.001990 0.000099 -0.044394 0.003107 -0.001189 0.393328 8 H 0.004474 -0.000025 -0.043271 -0.001048 -0.001256 0.384242 9 C 0.522071 -0.039086 -0.090657 0.002782 -0.000216 0.000895 10 H -0.054514 0.001931 -0.001907 0.000058 0.001579 0.000201 11 H -0.050384 -0.001279 0.002511 -0.000055 0.000044 -0.000049 12 C -0.007230 0.001866 -0.098916 -0.000809 0.004156 0.281819 13 H 0.000030 0.000009 0.001028 0.000451 -0.000035 -0.030747 14 C -0.004584 0.000985 0.000027 0.000390 -0.000049 -0.089498 15 H 0.002862 -0.000099 -0.000060 0.000026 0.000004 -0.002345 16 H 0.000096 0.000019 -0.000069 0.000002 0.000001 0.002529 7 8 9 10 11 12 1 C -0.001990 0.004474 0.522071 -0.054514 -0.050384 -0.007230 2 H 0.000099 -0.000025 -0.039086 0.001931 -0.001279 0.001866 3 C -0.044394 -0.043271 -0.090657 -0.001907 0.002511 -0.098916 4 H 0.003107 -0.001048 0.002782 0.000058 -0.000055 -0.000809 5 H -0.001189 -0.001256 -0.000216 0.001579 0.000044 0.004156 6 C 0.393328 0.384242 0.000895 0.000201 -0.000049 0.281819 7 H 0.479994 -0.021672 0.002390 0.000373 -0.000022 -0.044339 8 H -0.021672 0.502356 -0.000042 -0.000005 0.000001 -0.042073 9 C 0.002390 -0.000042 5.235909 0.400246 0.394703 -0.000026 10 H 0.000373 -0.000005 0.400246 0.467366 -0.019109 -0.000007 11 H -0.000022 0.000001 0.394703 -0.019109 0.464131 -0.000005 12 C -0.044339 -0.042073 -0.000026 -0.000007 -0.000005 5.317185 13 H 0.001596 -0.001476 -0.000001 0.000000 0.000000 0.400628 14 C -0.000423 0.002723 -0.000809 -0.000004 0.000004 0.526300 15 H 0.001612 0.000088 0.001705 0.000009 0.000034 -0.052057 16 H 0.000055 -0.000053 0.000013 0.000000 0.000000 -0.051435 13 14 15 16 1 C 0.000030 -0.004584 0.002862 0.000096 2 H 0.000009 0.000985 -0.000099 0.000019 3 C 0.001028 0.000027 -0.000060 -0.000069 4 H 0.000451 0.000390 0.000026 0.000002 5 H -0.000035 -0.000049 0.000004 0.000001 6 C -0.030747 -0.089498 -0.002345 0.002529 7 H 0.001596 -0.000423 0.001612 0.000055 8 H -0.001476 0.002723 0.000088 -0.000053 9 C -0.000001 -0.000809 0.001705 0.000013 10 H 0.000000 -0.000004 0.000009 0.000000 11 H 0.000000 0.000004 0.000034 0.000000 12 C 0.400628 0.526300 -0.052057 -0.051435 13 H 0.446611 -0.040269 0.001899 -0.001376 14 C -0.040269 5.231702 0.396629 0.393456 15 H 0.001899 0.396629 0.447794 -0.018188 16 H -0.001376 0.393456 -0.018188 0.467457 Mulliken charges: 1 1 C -0.211140 2 H 0.233080 3 C -0.451613 4 H 0.220061 5 H 0.225271 6 C -0.445141 7 H 0.231472 8 H 0.217038 9 C -0.429876 10 H 0.203783 11 H 0.209473 12 C -0.235057 13 H 0.221652 14 C -0.416582 15 H 0.220086 16 H 0.207493 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021940 3 C -0.006281 6 C 0.003369 9 C -0.016621 12 C -0.013405 14 C 0.010998 Electronic spatial extent (au): = 674.9838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1377 Y= 0.3442 Z= -0.1464 Tot= 0.3986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7603 YY= -37.0842 ZZ= -38.8909 XY= 0.7283 XZ= -2.8710 YZ= 0.4413 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8485 YY= 1.8276 ZZ= 0.0209 XY= 0.7283 XZ= -2.8710 YZ= 0.4413 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7467 YYY= -1.2971 ZZZ= -0.3719 XYY= 0.1994 XXY= -1.4938 XXZ= -1.1089 XZZ= -1.1754 YZZ= 0.6917 YYZ= -0.5665 XYZ= -0.7383 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -584.9814 YYYY= -257.5995 ZZZZ= -101.8088 XXXY= 5.1990 XXXZ= -29.5843 YYYX= 1.8792 YYYZ= 2.0999 ZZZX= -4.1640 ZZZY= 0.4405 XXYY= -125.6386 XXZZ= -113.4497 YYZZ= -61.3227 XXYZ= 3.8290 YYXZ= -1.9268 ZZXY= 0.8367 N-N= 2.218991531105D+02 E-N=-9.819917239847D+02 KE= 2.311360658361D+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 -0.014948682 -0.049579728 -0.016028573 2 1 -0.000320666 0.002074788 0.002822589 3 6 0.021515416 0.000966330 -0.014736121 4 1 -0.006137480 0.008560927 0.001612638 5 1 -0.008361262 -0.004940603 -0.001705113 6 6 0.011482827 0.026207064 -0.000428375 7 1 0.002543793 -0.007741687 -0.000078441 8 1 -0.005756656 -0.001754207 0.009581463 9 6 -0.000589801 0.049745283 0.021357816 10 1 -0.000099034 -0.004526725 -0.003259843 11 1 0.000492462 -0.005484141 -0.001744245 12 6 0.037427243 -0.030347611 -0.023208439 13 1 -0.004161996 0.002036340 0.001244752 14 6 -0.042027933 0.015555707 0.028673178 15 1 0.004703762 0.000064811 -0.000684785 16 1 0.004238008 -0.000836550 -0.003418501 ------------------------------------------------------------------- Cartesian Forces: Max 0.049745283 RMS 0.016843894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042860557 RMS 0.009414251 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.78933956D-02 EMin= 2.36824105D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.17623216 RMS(Int)= 0.00563321 Iteration 2 RMS(Cart)= 0.00994663 RMS(Int)= 0.00037440 Iteration 3 RMS(Cart)= 0.00003519 RMS(Int)= 0.00037366 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00037366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00054 0.00000 0.00139 0.00139 2.02339 R2 2.91018 -0.01064 0.00000 -0.03512 -0.03512 2.87506 R3 2.56096 -0.04257 0.00000 -0.07641 -0.07641 2.48455 R4 2.02201 0.01033 0.00000 0.02648 0.02648 2.04848 R5 2.02201 0.00961 0.00000 0.02463 0.02463 2.04664 R6 2.91018 0.01348 0.00000 0.04447 0.04447 2.95465 R7 2.02201 0.00811 0.00000 0.02079 0.02079 2.04279 R8 2.02201 0.01103 0.00000 0.02827 0.02827 2.05028 R9 2.91018 -0.00866 0.00000 -0.02856 -0.02856 2.88162 R10 2.02201 0.00257 0.00000 0.00658 0.00658 2.02859 R11 2.02201 0.00208 0.00000 0.00532 0.00532 2.02733 R12 2.02201 0.00285 0.00000 0.00729 0.00729 2.02930 R13 2.56096 -0.04286 0.00000 -0.07692 -0.07692 2.48403 R14 2.02201 0.00083 0.00000 0.00213 0.00213 2.02413 R15 2.02201 0.00247 0.00000 0.00634 0.00634 2.02835 A1 2.09440 -0.00920 0.00000 -0.04350 -0.04352 2.05088 A2 2.09440 -0.00236 0.00000 -0.00506 -0.00508 2.08932 A3 2.09440 0.01155 0.00000 0.04857 0.04856 2.14295 A4 1.91063 -0.00232 0.00000 0.00721 0.00653 1.91717 A5 1.91063 -0.00696 0.00000 -0.03719 -0.03736 1.87327 A6 1.91063 0.01578 0.00000 0.07483 0.07441 1.98505 A7 1.91063 0.00079 0.00000 -0.02460 -0.02498 1.88566 A8 1.91063 -0.00506 0.00000 -0.01516 -0.01623 1.89440 A9 1.91063 -0.00222 0.00000 -0.00509 -0.00469 1.90594 A10 1.91063 -0.00281 0.00000 0.00308 0.00176 1.91239 A11 1.91063 -0.00529 0.00000 -0.03067 -0.03021 1.88042 A12 1.91063 0.01586 0.00000 0.07452 0.07402 1.98465 A13 1.91063 0.00112 0.00000 -0.02103 -0.02139 1.88924 A14 1.91063 -0.00372 0.00000 0.00149 0.00005 1.91068 A15 1.91063 -0.00515 0.00000 -0.02739 -0.02678 1.88385 A16 2.09440 0.00299 0.00000 0.01681 0.01681 2.11120 A17 2.09440 0.00390 0.00000 0.02194 0.02194 2.11634 A18 2.09440 -0.00689 0.00000 -0.03875 -0.03875 2.05564 A19 2.09440 -0.01208 0.00000 -0.05599 -0.05600 2.03840 A20 2.09440 0.01680 0.00000 0.07063 0.07062 2.16501 A21 2.09440 -0.00472 0.00000 -0.01464 -0.01465 2.07974 A22 2.09440 0.00292 0.00000 0.01639 0.01639 2.11078 A23 2.09440 0.00341 0.00000 0.01918 0.01918 2.11358 A24 2.09440 -0.00633 0.00000 -0.03557 -0.03557 2.05883 D1 0.52360 0.00308 0.00000 0.06494 0.06519 0.58879 D2 2.61799 -0.00165 0.00000 0.01645 0.01679 2.63478 D3 -1.57080 0.00103 0.00000 0.03327 0.03255 -1.53824 D4 -2.61799 0.00279 0.00000 0.05542 0.05575 -2.56225 D5 -0.52360 -0.00193 0.00000 0.00693 0.00735 -0.51625 D6 1.57080 0.00075 0.00000 0.02375 0.02311 1.59391 D7 -3.14159 0.00056 0.00000 0.01091 0.01085 -3.13074 D8 0.00000 0.00050 0.00000 0.00960 0.00954 0.00954 D9 0.00000 0.00084 0.00000 0.02042 0.02048 0.02049 D10 3.14159 0.00078 0.00000 0.01912 0.01918 -3.12242 D11 -1.04720 -0.00011 0.00000 0.03063 0.03031 -1.01689 D12 -3.14159 0.00349 0.00000 0.07328 0.07296 -3.06863 D13 1.04720 0.00332 0.00000 0.07998 0.08025 1.12745 D14 3.14159 -0.00383 0.00000 -0.01474 -0.01489 3.12670 D15 1.04720 -0.00024 0.00000 0.02791 0.02775 1.07495 D16 -1.04720 -0.00040 0.00000 0.03461 0.03504 -1.01216 D17 1.04720 -0.00033 0.00000 0.02779 0.02767 1.07487 D18 -1.04720 0.00326 0.00000 0.07044 0.07032 -0.97688 D19 -3.14159 0.00310 0.00000 0.07714 0.07761 -3.06398 D20 1.57080 -0.00274 0.00000 -0.09288 -0.09328 1.47752 D21 -1.57080 -0.00302 0.00000 -0.10202 -0.10234 -1.67313 D22 -2.61799 0.00125 0.00000 -0.04256 -0.04241 -2.66040 D23 0.52360 0.00097 0.00000 -0.05169 -0.05146 0.47214 D24 -0.52360 -0.00282 0.00000 -0.08417 -0.08404 -0.60764 D25 2.61799 -0.00309 0.00000 -0.09331 -0.09310 2.52490 D26 0.00000 -0.00075 0.00000 -0.01518 -0.01512 -0.01512 D27 -3.14159 -0.00075 0.00000 -0.01520 -0.01514 3.12646 D28 -3.14159 -0.00102 0.00000 -0.02432 -0.02438 3.11721 D29 0.00000 -0.00102 0.00000 -0.02433 -0.02439 -0.02439 Item Value Threshold Converged? Maximum Force 0.042861 0.000450 NO RMS Force 0.009414 0.000300 NO Maximum Displacement 0.526574 0.001800 NO RMS Displacement 0.171234 0.001200 NO Predicted change in Energy=-1.011277D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.977067 1.053691 -1.442065 2 1 0 -3.478688 1.912764 -1.842168 3 6 0 -4.686199 1.211852 -0.105342 4 1 0 -5.093385 2.212930 -0.020948 5 1 0 -5.512354 0.511641 -0.093577 6 6 0 -3.766801 0.943265 1.130461 7 1 0 -3.363116 -0.057749 1.070732 8 1 0 -4.382808 1.008531 2.021199 9 6 0 -3.948295 -0.082758 -2.102571 10 1 0 -4.449321 -0.953837 -1.724999 11 1 0 -3.425904 -0.171374 -3.035410 12 6 0 -2.625288 1.943999 1.274556 13 1 0 -2.848564 2.862999 1.783242 14 6 0 -1.406465 1.739595 0.826691 15 1 0 -1.146760 0.824128 0.334979 16 1 0 -0.641402 2.483556 0.941994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070733 0.000000 3 C 1.521418 2.228436 0.000000 4 H 2.146992 2.452384 1.084011 0.000000 5 H 2.114083 3.025973 1.083036 1.753624 0.000000 6 C 2.583466 3.139978 1.563535 2.167398 2.175207 7 H 2.815383 3.518702 2.178437 3.056400 2.509790 8 H 3.487243 4.069481 2.157675 2.475047 2.448480 9 C 1.314767 2.066506 2.491875 3.303721 2.614507 10 H 2.081644 3.028738 2.714702 3.653358 2.437047 11 H 2.084062 2.402134 3.476630 4.189556 3.670717 12 C 3.162274 3.231599 2.586022 2.800384 3.501227 13 H 3.866486 3.800474 3.109652 2.952442 4.018347 14 C 3.496529 3.383327 3.450197 3.812600 4.383275 15 H 3.349808 3.370902 3.587734 4.198964 4.397695 16 H 4.342224 4.015913 4.367440 4.562965 5.356028 6 7 8 9 10 6 C 0.000000 7 H 1.080999 0.000000 8 H 1.084960 1.755025 0.000000 9 C 3.396787 3.226905 4.287796 0.000000 10 H 3.495495 3.130324 4.229576 1.073483 0.000000 11 H 4.325866 4.108194 5.279880 1.072815 1.837609 12 C 1.524888 2.143111 2.126370 4.154886 4.552129 13 H 2.225906 3.050115 2.418590 4.998643 5.425717 14 C 2.509503 2.668049 3.289365 4.285143 4.798403 15 H 2.740730 2.496251 3.653675 3.822654 4.279202 16 H 3.489432 3.725927 4.163952 5.175992 5.781762 11 12 13 14 15 11 H 0.000000 12 C 4.867401 0.000000 13 H 5.723648 1.073859 0.000000 14 C 4.758757 1.314494 2.063171 0.000000 15 H 4.188680 2.079173 3.024995 1.071125 0.000000 16 H 5.533702 2.082673 2.392329 1.073356 1.837813 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 -1.367273 -0.289518 -0.515051 2 1 0 -1.077689 -0.874665 -1.363705 3 6 0 -0.669450 1.047087 -0.311975 4 1 0 -0.437554 1.490976 -1.273364 5 1 0 -1.365680 1.700055 0.199751 6 6 0 0.649933 0.948025 0.521125 7 1 0 0.434891 0.520657 1.490492 8 1 0 1.023680 1.955715 0.669487 9 6 0 -2.287482 -0.744228 0.306574 10 1 0 -2.600129 -0.170008 1.157979 11 1 0 -2.751574 -1.698610 0.149393 12 6 0 1.746095 0.136198 -0.160526 13 1 0 2.365170 0.656292 -0.867224 14 6 0 1.973331 -1.136934 0.074836 15 1 0 1.387732 -1.677770 0.790293 16 1 0 2.750233 -1.666422 -0.443003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9692211 2.1837266 1.8079043 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 218.8769694104 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999769 -0.005397 -0.006661 -0.019698 Ang= -2.46 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.689122768 A.U. after 13 cycles NFock= 13 Conv=0.16D-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 -0.000548269 -0.000186091 0.007720006 2 1 0.002288619 0.002510702 0.001220806 3 6 0.004618833 0.001588920 -0.003171957 4 1 -0.001001474 0.000183657 -0.000135384 5 1 -0.001327154 0.000032278 0.004436793 6 6 0.002336621 0.007089063 0.000144474 7 1 -0.000554543 -0.001546797 -0.001726367 8 1 -0.000954336 -0.002593396 0.000232039 9 6 0.000511970 0.001690722 -0.000879928 10 1 0.000403255 -0.002420897 -0.001931698 11 1 -0.000790474 -0.002397096 -0.000507383 12 6 -0.005898180 -0.004557661 -0.003108743 13 1 -0.003157278 0.001811801 -0.000947248 14 6 -0.000750511 0.001238294 0.001201166 15 1 0.003035829 -0.000719095 -0.001798536 16 1 0.001787092 -0.001724405 -0.000748040 ------------------------------------------------------------------- Cartesian Forces: Max 0.007720006 RMS 0.002587549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007893950 RMS 0.002649256 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= -8.11D-03 DEPred=-1.01D-02 R= 8.02D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 5.0454D-01 1.0760D+00 Trust test= 8.02D-01 RLast= 3.59D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00253 0.01239 0.01243 Eigenvalues --- 0.02681 0.02681 0.02681 0.02701 0.03862 Eigenvalues --- 0.03987 0.05305 0.05386 0.09343 0.09412 Eigenvalues --- 0.12866 0.12968 0.14701 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.20719 0.22001 Eigenvalues --- 0.22026 0.24976 0.27616 0.28519 0.30438 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37554 Eigenvalues --- 0.53930 0.57466 RFO step: Lambda=-3.01294040D-03 EMin= 2.35427334D-03 Quartic linear search produced a step of -0.05626. Iteration 1 RMS(Cart)= 0.09110728 RMS(Int)= 0.00454728 Iteration 2 RMS(Cart)= 0.00572055 RMS(Int)= 0.00011063 Iteration 3 RMS(Cart)= 0.00001210 RMS(Int)= 0.00011001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02339 0.00262 -0.00008 0.00668 0.00661 2.03000 R2 2.87506 -0.00399 0.00198 -0.01786 -0.01588 2.85918 R3 2.48455 0.00437 0.00430 -0.00345 0.00085 2.48540 R4 2.04848 0.00054 -0.00149 0.00511 0.00362 2.05211 R5 2.04664 0.00104 -0.00139 0.00609 0.00471 2.05135 R6 2.95465 -0.00761 -0.00250 -0.01813 -0.02063 2.93402 R7 2.04279 0.00132 -0.00117 0.00624 0.00507 2.04786 R8 2.05028 0.00058 -0.00159 0.00547 0.00388 2.05415 R9 2.88162 -0.00683 0.00161 -0.02609 -0.02448 2.85714 R10 2.02859 0.00110 -0.00037 0.00365 0.00328 2.03187 R11 2.02733 0.00025 -0.00030 0.00139 0.00109 2.02842 R12 2.02930 0.00176 -0.00041 0.00539 0.00498 2.03428 R13 2.48403 0.00442 0.00433 -0.00344 0.00089 2.48492 R14 2.02413 0.00218 -0.00012 0.00568 0.00556 2.02970 R15 2.02835 0.00000 -0.00036 0.00090 0.00055 2.02890 A1 2.05088 -0.00342 0.00245 -0.02308 -0.02067 2.03021 A2 2.08932 -0.00005 0.00029 0.00157 0.00181 2.09112 A3 2.14295 0.00347 -0.00273 0.02137 0.01859 2.16154 A4 1.91717 0.00188 -0.00037 0.00332 0.00271 1.91988 A5 1.87327 0.00572 0.00210 0.03778 0.03984 1.91311 A6 1.98505 -0.00789 -0.00419 -0.02273 -0.02688 1.95817 A7 1.88566 -0.00142 0.00141 -0.00710 -0.00589 1.87976 A8 1.89440 0.00236 0.00091 -0.00248 -0.00160 1.89279 A9 1.90594 -0.00043 0.00026 -0.00815 -0.00764 1.89830 A10 1.91239 0.00082 -0.00010 -0.00984 -0.00991 1.90248 A11 1.88042 0.00152 0.00170 0.00295 0.00484 1.88527 A12 1.98465 -0.00767 -0.00416 -0.02254 -0.02669 1.95796 A13 1.88924 -0.00128 0.00120 -0.00411 -0.00305 1.88619 A14 1.91068 0.00311 0.00000 0.00986 0.00957 1.92025 A15 1.88385 0.00371 0.00151 0.02471 0.02618 1.91003 A16 2.11120 0.00223 -0.00095 0.01511 0.01416 2.12536 A17 2.11634 0.00147 -0.00123 0.01148 0.01024 2.12658 A18 2.05564 -0.00370 0.00218 -0.02660 -0.02442 2.03122 A19 2.03840 -0.00296 0.00315 -0.02384 -0.02083 2.01756 A20 2.16501 0.00123 -0.00397 0.01529 0.01116 2.17618 A21 2.07974 0.00173 0.00082 0.00880 0.00947 2.08921 A22 2.11078 0.00209 -0.00092 0.01422 0.01330 2.12408 A23 2.11358 0.00154 -0.00108 0.01151 0.01043 2.12401 A24 2.05883 -0.00363 0.00200 -0.02573 -0.02372 2.03510 D1 0.58879 -0.00030 -0.00367 0.13636 0.13255 0.72134 D2 2.63478 0.00226 -0.00094 0.15108 0.15030 2.78508 D3 -1.53824 0.00076 -0.00183 0.15298 0.15101 -1.38723 D4 -2.56225 -0.00057 -0.00314 0.11807 0.11487 -2.44738 D5 -0.51625 0.00198 -0.00041 0.13279 0.13261 -0.38364 D6 1.59391 0.00049 -0.00130 0.13469 0.13333 1.72724 D7 -3.13074 -0.00017 -0.00061 -0.00794 -0.00861 -3.13935 D8 0.00954 -0.00038 -0.00054 -0.01465 -0.01524 -0.00570 D9 0.02049 0.00012 -0.00115 0.01087 0.00977 0.03026 D10 -3.12242 -0.00009 -0.00108 0.00416 0.00314 -3.11928 D11 -1.01689 -0.00073 -0.00171 0.00991 0.00813 -1.00875 D12 -3.06863 -0.00052 -0.00410 0.01851 0.01445 -3.05418 D13 1.12745 -0.00149 -0.00451 -0.00060 -0.00504 1.12241 D14 3.12670 0.00048 0.00084 0.02290 0.02361 -3.13288 D15 1.07495 0.00069 -0.00156 0.03150 0.02992 1.10487 D16 -1.01216 -0.00028 -0.00197 0.01239 0.01044 -1.00172 D17 1.07487 0.00109 -0.00156 0.03738 0.03576 1.11064 D18 -0.97688 0.00130 -0.00396 0.04598 0.04208 -0.93480 D19 -3.06398 0.00033 -0.00437 0.02687 0.02259 -3.04139 D20 1.47752 -0.00038 0.00525 -0.13407 -0.12873 1.34879 D21 -1.67313 0.00018 0.00576 -0.10193 -0.09630 -1.76944 D22 -2.66040 -0.00239 0.00239 -0.15534 -0.15299 -2.81339 D23 0.47214 -0.00183 0.00290 -0.12321 -0.12056 0.35157 D24 -0.60764 -0.00010 0.00473 -0.14078 -0.13579 -0.74343 D25 2.52490 0.00047 0.00524 -0.10865 -0.10336 2.42153 D26 -0.01512 0.00017 0.00085 -0.00520 -0.00450 -0.01962 D27 3.12646 0.00015 0.00085 -0.00594 -0.00524 3.12122 D28 3.11721 0.00073 0.00137 0.02749 0.02902 -3.13695 D29 -0.02439 0.00070 0.00137 0.02675 0.02828 0.00389 Item Value Threshold Converged? Maximum Force 0.007894 0.000450 NO RMS Force 0.002649 0.000300 NO Maximum Displacement 0.317279 0.001800 NO RMS Displacement 0.091678 0.001200 NO Predicted change in Energy=-1.963899D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.948577 1.025831 -1.399554 2 1 0 -3.343411 1.856519 -1.712125 3 6 0 -4.678650 1.185142 -0.083946 4 1 0 -5.087745 2.187980 -0.005248 5 1 0 -5.507920 0.486009 -0.040427 6 6 0 -3.750737 0.935909 1.135676 7 1 0 -3.330286 -0.060124 1.061475 8 1 0 -4.359193 0.978891 2.035414 9 6 0 -3.997500 -0.061773 -2.137470 10 1 0 -4.594156 -0.910739 -1.855765 11 1 0 -3.450022 -0.147535 -3.056754 12 6 0 -2.642394 1.960074 1.228431 13 1 0 -2.929777 2.922649 1.615345 14 6 0 -1.399495 1.753831 0.851870 15 1 0 -1.078865 0.807641 0.457476 16 1 0 -0.653686 2.522929 0.922378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074229 0.000000 3 C 1.513013 2.210107 0.000000 4 H 2.142985 2.462924 1.085928 0.000000 5 H 2.137799 3.059080 1.085527 1.753423 0.000000 6 C 2.544527 3.020498 1.552616 2.158004 2.161786 7 H 2.760117 3.371431 2.163507 3.046397 2.500907 8 H 3.459742 3.980715 2.153202 2.481328 2.423143 9 C 1.315217 2.070892 2.497143 3.285787 2.641784 10 H 2.091699 3.040183 2.745760 3.642816 2.466034 11 H 2.090850 2.415703 3.481830 4.177135 3.706016 12 C 3.079811 3.024735 2.543461 2.748390 3.463251 13 H 3.704793 3.518492 2.994174 2.796943 3.914794 14 C 3.478033 3.219228 3.457168 3.811342 4.391209 15 H 3.425115 3.306885 3.659794 4.265041 4.468543 16 H 4.299881 3.823523 4.359208 4.542418 5.351600 6 7 8 9 10 6 C 0.000000 7 H 1.083681 0.000000 8 H 1.087012 1.756917 0.000000 9 C 3.430706 3.267787 4.315874 0.000000 10 H 3.615271 3.291080 4.332111 1.075220 0.000000 11 H 4.340593 4.120897 5.293921 1.073392 1.825897 12 C 1.511934 2.140624 2.135729 4.153730 4.643621 13 H 2.202543 3.060084 2.449057 4.912274 5.432645 14 C 2.505570 2.657502 3.280414 4.356857 4.963575 15 H 2.759585 2.487313 3.644141 4.001008 4.545458 16 H 3.486525 3.722324 4.165775 5.217705 5.919076 11 12 13 14 15 11 H 0.000000 12 C 4.843252 0.000000 13 H 5.614730 1.076495 0.000000 14 C 4.805954 1.314965 2.071423 0.000000 15 H 4.345637 2.089760 3.039703 1.074069 0.000000 16 H 5.548365 2.089362 2.412586 1.073645 1.827326 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 -1.325324 -0.314238 -0.473116 2 1 0 -0.913357 -0.950675 -1.234167 3 6 0 -0.668656 1.037998 -0.301497 4 1 0 -0.440593 1.466136 -1.273054 5 1 0 -1.351611 1.713115 0.204626 6 6 0 0.647020 0.951281 0.518315 7 1 0 0.431057 0.516648 1.487242 8 1 0 1.012011 1.962916 0.676341 9 6 0 -2.326197 -0.741576 0.265418 10 1 0 -2.763826 -0.130442 1.034245 11 1 0 -2.755119 -1.716021 0.128837 12 6 0 1.707746 0.138434 -0.188851 13 1 0 2.216610 0.638615 -0.994901 14 6 0 2.012099 -1.107747 0.100172 15 1 0 1.521805 -1.638779 0.894679 16 1 0 2.762897 -1.646422 -0.446497 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0956844 2.1802590 1.8050175 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 219.4876757419 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= 9.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.005944 0.002155 -0.004048 Ang= 0.86 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723245. 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) = -231.691276258 A.U. after 13 cycles NFock= 13 Conv=0.28D-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 -0.000491698 0.000820549 0.002462981 2 1 0.000640731 -0.000175932 0.000822108 3 6 -0.000816754 0.000961240 -0.001278068 4 1 -0.000629655 -0.000283490 -0.000848787 5 1 0.000591300 0.000410367 0.000043129 6 6 0.001623394 -0.000276525 0.001146647 7 1 -0.000408512 0.000121864 -0.000534543 8 1 0.001296447 -0.000583033 -0.000020128 9 6 -0.000956810 -0.000837018 -0.001406533 10 1 0.000160939 -0.000091854 -0.000310136 11 1 0.000058745 -0.000271744 0.000019752 12 6 -0.003164213 0.000231243 -0.000070335 13 1 -0.000154621 0.000424113 -0.000430611 14 6 0.001635079 -0.000042973 0.000449459 15 1 0.000391956 -0.000128008 0.000198142 16 1 0.000223672 -0.000278797 -0.000243079 ------------------------------------------------------------------- Cartesian Forces: Max 0.003164213 RMS 0.000879057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002082062 RMS 0.000629243 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.15D-03 DEPred=-1.96D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.70D-01 DXNew= 8.4853D-01 1.4091D+00 Trust test= 1.10D+00 RLast= 4.70D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.00237 0.00246 0.01255 0.01291 Eigenvalues --- 0.02680 0.02681 0.02684 0.02725 0.04003 Eigenvalues --- 0.04209 0.05365 0.05454 0.09070 0.09593 Eigenvalues --- 0.12602 0.12957 0.14612 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16047 0.20466 0.21984 Eigenvalues --- 0.22002 0.24225 0.27326 0.28521 0.32704 Eigenvalues --- 0.36828 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37241 0.37602 Eigenvalues --- 0.53930 0.55518 RFO step: Lambda=-1.28928429D-03 EMin= 1.90173817D-03 Quartic linear search produced a step of 0.47414. Iteration 1 RMS(Cart)= 0.15761837 RMS(Int)= 0.01037951 Iteration 2 RMS(Cart)= 0.01525296 RMS(Int)= 0.00011429 Iteration 3 RMS(Cart)= 0.00015939 RMS(Int)= 0.00006183 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03000 -0.00001 0.00313 -0.00188 0.00125 2.03125 R2 2.85918 -0.00161 -0.00753 -0.00170 -0.00923 2.84995 R3 2.48540 0.00197 0.00040 0.00785 0.00825 2.49366 R4 2.05211 -0.00009 0.00172 -0.00240 -0.00068 2.05142 R5 2.05135 -0.00071 0.00223 -0.00486 -0.00262 2.04873 R6 2.93402 0.00134 -0.00978 0.00989 0.00011 2.93413 R7 2.04786 -0.00023 0.00240 -0.00308 -0.00067 2.04719 R8 2.05415 -0.00077 0.00184 -0.00497 -0.00313 2.05102 R9 2.85714 -0.00065 -0.01161 0.00479 -0.00681 2.85033 R10 2.03187 -0.00010 0.00156 -0.00151 0.00005 2.03192 R11 2.02842 0.00003 0.00052 -0.00039 0.00012 2.02854 R12 2.03428 0.00027 0.00236 -0.00070 0.00166 2.03594 R13 2.48492 0.00208 0.00042 0.00813 0.00855 2.49348 R14 2.02970 0.00016 0.00264 -0.00102 0.00161 2.03131 R15 2.02890 -0.00006 0.00026 -0.00063 -0.00037 2.02852 A1 2.03021 -0.00080 -0.00980 0.00170 -0.00812 2.02208 A2 2.09112 0.00006 0.00086 0.00107 0.00190 2.09303 A3 2.16154 0.00074 0.00881 -0.00263 0.00616 2.16770 A4 1.91988 0.00012 0.00128 -0.00289 -0.00173 1.91814 A5 1.91311 0.00021 0.01889 -0.01012 0.00877 1.92188 A6 1.95817 -0.00129 -0.01274 -0.00355 -0.01627 1.94189 A7 1.87976 -0.00038 -0.00279 0.00036 -0.00257 1.87719 A8 1.89279 0.00074 -0.00076 0.00817 0.00731 1.90011 A9 1.89830 0.00064 -0.00362 0.00848 0.00500 1.90330 A10 1.90248 0.00003 -0.00470 0.00444 -0.00026 1.90221 A11 1.88527 0.00077 0.00230 0.00515 0.00754 1.89281 A12 1.95796 -0.00091 -0.01265 -0.00110 -0.01375 1.94421 A13 1.88619 -0.00030 -0.00145 -0.00093 -0.00246 1.88373 A14 1.92025 0.00075 0.00454 0.00595 0.01030 1.93055 A15 1.91003 -0.00033 0.01241 -0.01351 -0.00108 1.90895 A16 2.12536 0.00032 0.00671 -0.00195 0.00476 2.13012 A17 2.12658 0.00007 0.00485 -0.00313 0.00171 2.12829 A18 2.03122 -0.00039 -0.01158 0.00514 -0.00645 2.02478 A19 2.01756 -0.00006 -0.00988 0.00793 -0.00204 2.01553 A20 2.17618 0.00019 0.00529 -0.00483 0.00037 2.17654 A21 2.08921 -0.00012 0.00449 -0.00254 0.00185 2.09106 A22 2.12408 0.00012 0.00630 -0.00337 0.00292 2.12700 A23 2.12401 0.00037 0.00494 -0.00064 0.00429 2.12830 A24 2.03510 -0.00048 -0.01125 0.00402 -0.00724 2.02786 D1 0.72134 0.00077 0.06285 0.14756 0.21037 0.93171 D2 2.78508 0.00051 0.07126 0.14015 0.21150 2.99658 D3 -1.38723 0.00061 0.07160 0.14156 0.21305 -1.17418 D4 -2.44738 0.00077 0.05446 0.15354 0.20801 -2.23936 D5 -0.38364 0.00050 0.06288 0.14613 0.20914 -0.17449 D6 1.72724 0.00061 0.06322 0.14754 0.21069 1.93793 D7 -3.13935 -0.00001 -0.00408 0.00192 -0.00219 -3.14154 D8 -0.00570 0.00013 -0.00723 0.01069 0.00343 -0.00227 D9 0.03026 0.00000 0.00463 -0.00427 0.00040 0.03066 D10 -3.11928 0.00014 0.00149 0.00451 0.00602 -3.11326 D11 -1.00875 0.00005 0.00386 0.04124 0.04504 -0.96371 D12 -3.05418 -0.00004 0.00685 0.03708 0.04392 -3.01026 D13 1.12241 0.00042 -0.00239 0.05114 0.04881 1.17122 D14 -3.13288 0.00022 0.01119 0.04156 0.05270 -3.08018 D15 1.10487 0.00014 0.01419 0.03740 0.05158 1.15645 D16 -1.00172 0.00060 0.00495 0.05147 0.05647 -0.94525 D17 1.11064 -0.00008 0.01696 0.03202 0.04893 1.15956 D18 -0.93480 -0.00017 0.01995 0.02786 0.04781 -0.88699 D19 -3.04139 0.00029 0.01071 0.04192 0.05270 -2.98869 D20 1.34879 -0.00046 -0.06104 -0.13547 -0.19645 1.15233 D21 -1.76944 -0.00064 -0.04566 -0.16342 -0.20912 -1.97855 D22 -2.81339 -0.00051 -0.07254 -0.12639 -0.19896 -3.01235 D23 0.35157 -0.00069 -0.05716 -0.15434 -0.21162 0.13995 D24 -0.74343 -0.00062 -0.06438 -0.13215 -0.19642 -0.93985 D25 2.42153 -0.00080 -0.04901 -0.16010 -0.20908 2.21245 D26 -0.01962 -0.00017 -0.00213 -0.00094 -0.00313 -0.02276 D27 3.12122 0.00002 -0.00249 0.00849 0.00594 3.12716 D28 -3.13695 -0.00036 0.01376 -0.03008 -0.01626 3.12997 D29 0.00389 -0.00017 0.01341 -0.02066 -0.00718 -0.00330 Item Value Threshold Converged? Maximum Force 0.002082 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.601759 0.001800 NO RMS Displacement 0.164579 0.001200 NO Predicted change in Energy=-1.213076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.937875 0.958550 -1.397089 2 1 0 -3.195040 1.699527 -1.630617 3 6 0 -4.652589 1.135730 -0.080939 4 1 0 -5.070936 2.135548 -0.019278 5 1 0 -5.474034 0.432290 -0.005073 6 6 0 -3.688428 0.920104 1.116848 7 1 0 -3.222395 -0.053382 1.023403 8 1 0 -4.271466 0.924941 2.032293 9 6 0 -4.151182 -0.044280 -2.227835 10 1 0 -4.885360 -0.804111 -2.028359 11 1 0 -3.602830 -0.148656 -3.144746 12 6 0 -2.642839 2.005146 1.183783 13 1 0 -3.013309 2.993006 1.402006 14 6 0 -1.351887 1.817749 0.985333 15 1 0 -0.945218 0.845008 0.775914 16 1 0 -0.647028 2.626062 1.031130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074889 0.000000 3 C 1.508131 2.200867 0.000000 4 H 2.137174 2.511078 1.085565 0.000000 5 H 2.138794 3.072799 1.084139 1.750366 0.000000 6 C 2.526575 2.898188 1.552673 2.163196 2.164500 7 H 2.719319 3.180764 2.163103 3.048886 2.522602 8 H 3.445732 3.895585 2.157646 2.512701 2.416555 9 C 1.319586 2.076473 2.500599 3.236560 2.630157 10 H 2.098381 3.046897 2.758552 3.565450 2.443135 11 H 2.095821 2.423770 3.484043 4.140226 3.700871 12 C 3.071382 2.884298 2.528735 2.712935 3.450062 13 H 3.581726 3.301956 2.887185 2.643692 3.819988 14 C 3.619599 3.202246 3.535070 3.865432 4.460101 15 H 3.700112 3.403423 3.816191 4.395380 4.614158 16 H 4.416619 3.799438 4.416141 4.573284 5.402439 6 7 8 9 10 6 C 0.000000 7 H 1.083325 0.000000 8 H 1.085355 1.753718 0.000000 9 C 3.511564 3.381313 4.370646 0.000000 10 H 3.781255 3.555601 4.455937 1.075245 0.000000 11 H 4.394401 4.186559 5.329298 1.073457 1.822313 12 C 1.508328 2.144561 2.130549 4.256100 4.820652 13 H 2.198641 3.076936 2.501422 4.867813 5.448859 14 C 2.506490 2.646012 3.227565 4.650554 5.333097 15 H 2.765335 2.460465 3.556516 4.482359 5.109624 16 H 3.488231 3.716449 4.127068 5.480025 6.252201 11 12 13 14 15 11 H 0.000000 12 C 4.929159 0.000000 13 H 5.557924 1.077374 0.000000 14 C 5.098141 1.319492 2.077299 0.000000 15 H 4.839611 2.096233 3.046783 1.074923 0.000000 16 H 5.820117 2.095734 2.423114 1.073449 1.823788 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 -1.334655 -0.368450 -0.394460 2 1 0 -0.808960 -1.084774 -0.999366 3 6 0 -0.693850 0.991946 -0.279783 4 1 0 -0.496607 1.392121 -1.269433 5 1 0 -1.365013 1.679055 0.222988 6 6 0 0.642017 0.920463 0.508343 7 1 0 0.457981 0.463773 1.473309 8 1 0 0.994446 1.932639 0.679481 9 6 0 -2.451018 -0.716416 0.217062 10 1 0 -3.004245 -0.027759 0.830123 11 1 0 -2.862076 -1.704230 0.130081 12 6 0 1.689728 0.147927 -0.253591 13 1 0 2.024376 0.602087 -1.171461 14 6 0 2.189082 -1.013719 0.123610 15 1 0 1.886858 -1.491383 1.037917 16 1 0 2.925415 -1.532034 -0.460732 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6197997 2.0231024 1.7196595 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 218.4328866348 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= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 0.010918 -0.001723 -0.010218 Ang= 1.72 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722956. 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) = -231.692393840 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001544966 -0.004104815 -0.003327760 2 1 0.000207570 -0.000516126 0.000323956 3 6 -0.000189801 -0.000539808 -0.000205106 4 1 -0.000334351 0.000632253 0.000193703 5 1 0.000064012 -0.000398429 -0.000759831 6 6 -0.000357938 0.000999616 0.000018732 7 1 0.000475196 0.000310751 -0.000127761 8 1 -0.000194089 0.000123972 0.000941029 9 6 0.000309265 0.002920750 0.001878785 10 1 0.000173539 0.000374588 0.000488629 11 1 0.000131933 0.000539841 -0.000039085 12 6 0.005124145 -0.001500413 0.000136371 13 1 0.000115549 -0.000143902 -0.000630534 14 6 -0.003092836 0.000746255 0.001277581 15 1 -0.000671715 0.000285659 -0.000385421 16 1 -0.000215513 0.000269808 0.000216714 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124145 RMS 0.001363398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004479747 RMS 0.000943943 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.12D-03 DEPred=-1.21D-03 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 7.34D-01 DXNew= 1.4270D+00 2.2024D+00 Trust test= 9.21D-01 RLast= 7.34D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00167 0.00238 0.00283 0.01263 0.01298 Eigenvalues --- 0.02681 0.02683 0.02684 0.02819 0.04085 Eigenvalues --- 0.04314 0.05374 0.05464 0.08959 0.09439 Eigenvalues --- 0.12589 0.12858 0.14634 0.15998 0.15999 Eigenvalues --- 0.16000 0.16010 0.16054 0.20333 0.21954 Eigenvalues --- 0.22000 0.24882 0.27341 0.28534 0.32625 Eigenvalues --- 0.36891 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37352 0.37680 Eigenvalues --- 0.53929 0.61898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.03578652D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28172 -0.28172 Iteration 1 RMS(Cart)= 0.11248703 RMS(Int)= 0.00562873 Iteration 2 RMS(Cart)= 0.00843124 RMS(Int)= 0.00002852 Iteration 3 RMS(Cart)= 0.00003249 RMS(Int)= 0.00000782 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03125 -0.00028 0.00035 -0.00010 0.00025 2.03149 R2 2.84995 0.00034 -0.00260 0.00010 -0.00250 2.84746 R3 2.49366 -0.00448 0.00233 -0.01045 -0.00812 2.48553 R4 2.05142 0.00072 -0.00019 0.00282 0.00263 2.05405 R5 2.04873 0.00016 -0.00074 0.00116 0.00042 2.04914 R6 2.93413 0.00170 0.00003 0.00422 0.00425 2.93837 R7 2.04719 -0.00006 -0.00019 0.00037 0.00018 2.04737 R8 2.05102 0.00090 -0.00088 0.00359 0.00271 2.05373 R9 2.85033 0.00065 -0.00192 0.00007 -0.00185 2.84848 R10 2.03192 -0.00029 0.00001 -0.00059 -0.00058 2.03134 R11 2.02854 0.00005 0.00003 0.00027 0.00031 2.02885 R12 2.03594 -0.00030 0.00047 -0.00047 0.00000 2.03594 R13 2.49348 -0.00425 0.00241 -0.00990 -0.00749 2.48599 R14 2.03131 -0.00044 0.00045 -0.00081 -0.00036 2.03095 R15 2.02852 0.00007 -0.00010 0.00029 0.00019 2.02871 A1 2.02208 -0.00030 -0.00229 -0.00364 -0.00594 2.01614 A2 2.09303 -0.00030 0.00054 -0.00153 -0.00100 2.09202 A3 2.16770 0.00061 0.00174 0.00535 0.00708 2.17479 A4 1.91814 -0.00012 -0.00049 0.00080 0.00032 1.91846 A5 1.92188 -0.00127 0.00247 -0.00569 -0.00322 1.91866 A6 1.94189 0.00166 -0.00458 0.00605 0.00146 1.94336 A7 1.87719 0.00029 -0.00072 0.00066 -0.00007 1.87713 A8 1.90011 -0.00090 0.00206 -0.00651 -0.00446 1.89564 A9 1.90330 0.00030 0.00141 0.00452 0.00594 1.90924 A10 1.90221 -0.00030 -0.00007 -0.00137 -0.00143 1.90079 A11 1.89281 -0.00039 0.00212 0.00108 0.00319 1.89600 A12 1.94421 0.00202 -0.00387 0.00814 0.00427 1.94847 A13 1.88373 0.00035 -0.00069 0.00102 0.00032 1.88405 A14 1.93055 -0.00093 0.00290 -0.00759 -0.00469 1.92587 A15 1.90895 -0.00079 -0.00030 -0.00133 -0.00164 1.90731 A16 2.13012 -0.00040 0.00134 -0.00165 -0.00032 2.12980 A17 2.12829 -0.00032 0.00048 -0.00147 -0.00099 2.12730 A18 2.02478 0.00072 -0.00182 0.00312 0.00130 2.02607 A19 2.01553 -0.00046 -0.00057 -0.00468 -0.00527 2.01026 A20 2.17654 0.00109 0.00010 0.00714 0.00723 2.18378 A21 2.09106 -0.00064 0.00052 -0.00255 -0.00204 2.08902 A22 2.12700 -0.00040 0.00082 -0.00162 -0.00083 2.12617 A23 2.12830 -0.00018 0.00121 -0.00044 0.00074 2.12904 A24 2.02786 0.00058 -0.00204 0.00216 0.00010 2.02796 D1 0.93171 0.00039 0.05926 0.13498 0.19425 1.12596 D2 2.99658 -0.00010 0.05958 0.13282 0.19241 -3.09420 D3 -1.17418 0.00052 0.06002 0.13868 0.19869 -0.97549 D4 -2.23936 0.00047 0.05860 0.14182 0.20043 -2.03894 D5 -0.17449 -0.00002 0.05892 0.13966 0.19858 0.02409 D6 1.93793 0.00060 0.05935 0.14553 0.20487 2.14279 D7 -3.14154 -0.00009 -0.00062 -0.00347 -0.00408 3.13756 D8 -0.00227 -0.00015 0.00097 -0.00773 -0.00675 -0.00903 D9 0.03066 -0.00017 0.00011 -0.01055 -0.01044 0.02022 D10 -3.11326 -0.00023 0.00170 -0.01481 -0.01311 -3.12637 D11 -0.96371 0.00029 0.01269 -0.00670 0.00598 -0.95773 D12 -3.01026 0.00025 0.01237 -0.00777 0.00460 -3.00566 D13 1.17122 0.00024 0.01375 -0.01185 0.00190 1.17312 D14 -3.08018 -0.00002 0.01485 -0.00723 0.00762 -3.07256 D15 1.15645 -0.00005 0.01453 -0.00830 0.00623 1.16269 D16 -0.94525 -0.00007 0.01591 -0.01238 0.00353 -0.94172 D17 1.15956 -0.00003 0.01378 -0.00689 0.00689 1.16646 D18 -0.88699 -0.00006 0.01347 -0.00796 0.00551 -0.88148 D19 -2.98869 -0.00008 0.01485 -0.01204 0.00281 -2.98588 D20 1.15233 -0.00018 -0.05534 -0.01648 -0.07182 1.08051 D21 -1.97855 -0.00015 -0.05891 -0.00661 -0.06551 -2.04407 D22 -3.01235 0.00018 -0.05605 -0.01791 -0.07397 -3.08632 D23 0.13995 0.00020 -0.05962 -0.00804 -0.06767 0.07228 D24 -0.93985 -0.00045 -0.05533 -0.02209 -0.07742 -1.01727 D25 2.21245 -0.00043 -0.05890 -0.01222 -0.07112 2.14133 D26 -0.02276 0.00043 -0.00088 0.01957 0.01869 -0.00407 D27 3.12716 0.00011 0.00167 0.00383 0.00551 3.13266 D28 3.12997 0.00045 -0.00458 0.02985 0.02527 -3.12794 D29 -0.00330 0.00013 -0.00202 0.01411 0.01209 0.00879 Item Value Threshold Converged? Maximum Force 0.004480 0.000450 NO RMS Force 0.000944 0.000300 NO Maximum Displacement 0.376353 0.001800 NO RMS Displacement 0.112104 0.001200 NO Predicted change in Energy=-2.945780D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.911166 0.882561 -1.388526 2 1 0 -3.061049 1.519779 -1.552608 3 6 0 -4.627506 1.080705 -0.077774 4 1 0 -5.065591 2.074818 -0.041750 5 1 0 -5.435767 0.363656 0.013837 6 6 0 -3.657449 0.921906 1.127028 7 1 0 -3.165293 -0.040734 1.056969 8 1 0 -4.238960 0.934714 2.045063 9 6 0 -4.243841 -0.011663 -2.293884 10 1 0 -5.084518 -0.668857 -2.164075 11 1 0 -3.693270 -0.124471 -3.208653 12 6 0 -2.636887 2.030426 1.168807 13 1 0 -3.041267 3.021353 1.292396 14 6 0 -1.336995 1.867318 1.049253 15 1 0 -0.898008 0.895960 0.912118 16 1 0 -0.654849 2.695762 1.078574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075020 0.000000 3 C 1.506809 2.195839 0.000000 4 H 2.137283 2.570788 1.086957 0.000000 5 H 2.135484 3.070774 1.084360 1.751626 0.000000 6 C 2.528623 2.809554 1.554920 2.162894 2.171003 7 H 2.718317 3.042361 2.164102 3.048586 2.531148 8 H 3.449595 3.830538 2.163035 2.517528 2.425765 9 C 1.315288 2.072149 2.500321 3.178172 2.624333 10 H 2.094070 3.042769 2.760883 3.468771 2.435726 11 H 2.091520 2.417798 3.482477 4.092604 3.695809 12 C 3.079178 2.801210 2.533476 2.714042 3.456271 13 H 3.538149 3.217012 2.856508 2.602646 3.798908 14 C 3.679521 3.140515 3.566009 3.890472 4.486984 15 H 3.791077 3.338079 3.863052 4.434897 4.656341 16 H 4.469663 3.754445 4.441572 4.592967 5.424902 6 7 8 9 10 6 C 0.000000 7 H 1.083422 0.000000 8 H 1.086788 1.755162 0.000000 9 C 3.594168 3.520273 4.440959 0.000000 10 H 3.924081 3.801721 4.582931 1.074938 0.000000 11 H 4.460305 4.298988 5.387132 1.073619 1.822929 12 C 1.507351 2.140426 2.129565 4.329279 4.938130 13 H 2.194244 3.073628 2.520921 4.848379 5.453414 14 C 2.506863 2.642612 3.206680 4.812161 5.549918 15 H 2.767918 2.457429 3.528034 4.721951 5.425724 16 H 3.487767 3.713652 4.108680 5.620008 6.438743 11 12 13 14 15 11 H 0.000000 12 C 4.992163 0.000000 13 H 5.529988 1.077374 0.000000 14 C 5.258234 1.315529 2.072549 0.000000 15 H 5.082866 2.092032 3.042279 1.074733 0.000000 16 H 5.963727 2.092675 2.417999 1.073547 1.823766 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 -1.341369 -0.404124 -0.302175 2 1 0 -0.741634 -1.181986 -0.739115 3 6 0 -0.703940 0.960558 -0.259746 4 1 0 -0.542087 1.325289 -1.270810 5 1 0 -1.364040 1.661525 0.239001 6 6 0 0.663561 0.923768 0.479419 7 1 0 0.519051 0.495258 1.463949 8 1 0 1.017062 1.943555 0.606620 9 6 0 -2.535242 -0.686021 0.172362 10 1 0 -3.162516 0.063607 0.619661 11 1 0 -2.941979 -1.678759 0.131198 12 6 0 1.690505 0.133402 -0.290526 13 1 0 1.934336 0.524632 -1.264292 14 6 0 2.268332 -0.970463 0.131629 15 1 0 2.041432 -1.397502 1.091424 16 1 0 2.989287 -1.498335 -0.463416 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9981938 1.9418629 1.6645094 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 217.8976661344 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.013926 -0.001850 -0.001940 Ang= 1.63 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722997. 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) = -231.692610714 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000581272 0.000262768 -0.000185532 2 1 -0.000190098 0.000198134 -0.000063615 3 6 0.000355190 0.000236803 0.001446560 4 1 0.000014931 0.000204302 -0.000160484 5 1 0.000065928 0.000021050 -0.000126678 6 6 -0.001107064 -0.000924369 -0.000750884 7 1 0.000244484 -0.000154200 0.000458032 8 1 0.000043764 0.000119516 -0.000172556 9 6 -0.000818980 -0.001057972 -0.001356406 10 1 0.000152682 -0.000085016 0.000299932 11 1 0.000095550 0.000279266 0.000101363 12 6 -0.000835885 0.001206640 -0.000140011 13 1 0.000226033 -0.000000609 0.000623345 14 6 0.001667235 -0.000435396 -0.000611470 15 1 -0.000202861 -0.000028945 0.000489193 16 1 -0.000292180 0.000158028 0.000149211 ------------------------------------------------------------------- Cartesian Forces: Max 0.001667235 RMS 0.000578901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001801655 RMS 0.000452382 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.17D-04 DEPred=-2.95D-04 R= 7.36D-01 TightC=F SS= 1.41D+00 RLast= 5.18D-01 DXNew= 2.4000D+00 1.5548D+00 Trust test= 7.36D-01 RLast= 5.18D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00194 0.00244 0.00285 0.01263 0.01335 Eigenvalues --- 0.02679 0.02681 0.02693 0.02872 0.04073 Eigenvalues --- 0.04397 0.05366 0.05481 0.08987 0.09450 Eigenvalues --- 0.12593 0.12910 0.14670 0.15970 0.16000 Eigenvalues --- 0.16001 0.16020 0.16055 0.20646 0.21989 Eigenvalues --- 0.22107 0.24268 0.27454 0.28534 0.32118 Eigenvalues --- 0.36872 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37375 0.37523 Eigenvalues --- 0.53931 0.62786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.22823165D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77601 0.23504 -0.01105 Iteration 1 RMS(Cart)= 0.02277015 RMS(Int)= 0.00021055 Iteration 2 RMS(Cart)= 0.00026276 RMS(Int)= 0.00001024 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03149 -0.00002 -0.00004 -0.00001 -0.00005 2.03144 R2 2.84746 0.00102 0.00046 0.00375 0.00421 2.85166 R3 2.48553 0.00139 0.00191 0.00064 0.00255 2.48808 R4 2.05405 0.00018 -0.00060 0.00060 0.00001 2.05406 R5 2.04914 -0.00007 -0.00012 -0.00022 -0.00034 2.04880 R6 2.93837 -0.00012 -0.00095 -0.00080 -0.00175 2.93663 R7 2.04737 0.00022 -0.00005 0.00018 0.00013 2.04750 R8 2.05373 -0.00017 -0.00064 0.00019 -0.00046 2.05328 R9 2.84848 0.00106 0.00034 0.00335 0.00369 2.85217 R10 2.03134 -0.00003 0.00013 -0.00033 -0.00019 2.03114 R11 2.02885 -0.00007 -0.00007 -0.00018 -0.00025 2.02860 R12 2.03594 -0.00001 0.00002 -0.00031 -0.00029 2.03565 R13 2.48599 0.00119 0.00177 0.00051 0.00228 2.48827 R14 2.03095 -0.00012 0.00010 -0.00047 -0.00038 2.03057 R15 2.02871 -0.00006 -0.00005 -0.00017 -0.00022 2.02849 A1 2.01614 -0.00002 0.00124 -0.00012 0.00111 2.01725 A2 2.09202 0.00009 0.00025 0.00016 0.00038 2.09241 A3 2.17479 -0.00007 -0.00152 0.00023 -0.00131 2.17348 A4 1.91846 -0.00059 -0.00009 -0.00086 -0.00096 1.91750 A5 1.91866 -0.00068 0.00082 -0.00362 -0.00280 1.91587 A6 1.94336 0.00180 -0.00051 0.00677 0.00626 1.94961 A7 1.87713 0.00027 -0.00001 0.00006 0.00004 1.87717 A8 1.89564 -0.00031 0.00108 -0.00108 0.00000 1.89564 A9 1.90924 -0.00054 -0.00128 -0.00147 -0.00274 1.90650 A10 1.90079 0.00019 0.00032 0.00361 0.00392 1.90470 A11 1.89600 -0.00044 -0.00063 -0.00275 -0.00337 1.89263 A12 1.94847 0.00093 -0.00111 0.00422 0.00311 1.95158 A13 1.88405 0.00004 -0.00010 -0.00071 -0.00081 1.88324 A14 1.92587 -0.00036 0.00116 -0.00160 -0.00046 1.92541 A15 1.90731 -0.00040 0.00036 -0.00293 -0.00257 1.90474 A16 2.12980 -0.00007 0.00012 -0.00113 -0.00100 2.12880 A17 2.12730 -0.00026 0.00024 -0.00206 -0.00182 2.12548 A18 2.02607 0.00033 -0.00036 0.00319 0.00283 2.02891 A19 2.01026 0.00029 0.00116 0.00103 0.00215 2.01241 A20 2.18378 -0.00019 -0.00162 -0.00014 -0.00179 2.18199 A21 2.08902 -0.00010 0.00048 -0.00067 -0.00023 2.08879 A22 2.12617 -0.00005 0.00022 -0.00094 -0.00074 2.12544 A23 2.12904 -0.00032 -0.00012 -0.00211 -0.00225 2.12680 A24 2.02796 0.00037 -0.00010 0.00309 0.00297 2.03093 D1 1.12596 0.00007 -0.04119 0.00513 -0.03606 1.08990 D2 -3.09420 -0.00037 -0.04076 0.00249 -0.03828 -3.13247 D3 -0.97549 -0.00032 -0.04215 0.00266 -0.03950 -1.01499 D4 -2.03894 0.00026 -0.04260 0.01857 -0.02403 -2.06296 D5 0.02409 -0.00017 -0.04217 0.01592 -0.02624 -0.00215 D6 2.14279 -0.00013 -0.04356 0.01610 -0.02746 2.11533 D7 3.13756 -0.00014 0.00089 -0.00230 -0.00141 3.13615 D8 -0.00903 0.00003 0.00155 0.00086 0.00241 -0.00661 D9 0.02022 -0.00034 0.00234 -0.01628 -0.01393 0.00628 D10 -3.12637 -0.00017 0.00300 -0.01312 -0.01011 -3.13648 D11 -0.95773 0.00001 -0.00084 0.01688 0.01603 -0.94169 D12 -3.00566 0.00010 -0.00055 0.01726 0.01672 -2.98894 D13 1.17312 0.00030 0.00011 0.02008 0.02020 1.19332 D14 -3.07256 -0.00019 -0.00112 0.01439 0.01326 -3.05930 D15 1.16269 -0.00010 -0.00083 0.01478 0.01395 1.17664 D16 -0.94172 0.00010 -0.00017 0.01759 0.01743 -0.92429 D17 1.16646 -0.00003 -0.00100 0.01576 0.01475 1.18121 D18 -0.88148 0.00006 -0.00071 0.01614 0.01543 -0.86604 D19 -2.98588 0.00026 -0.00005 0.01896 0.01892 -2.96697 D20 1.08051 -0.00012 0.01392 -0.00460 0.00932 1.08983 D21 -2.04407 -0.00045 0.01236 -0.01961 -0.00725 -2.05132 D22 -3.08632 0.00051 0.01437 0.00172 0.01609 -3.07023 D23 0.07228 0.00018 0.01282 -0.01329 -0.00048 0.07180 D24 -1.01727 0.00010 0.01517 -0.00191 0.01326 -1.00401 D25 2.14133 -0.00022 0.01362 -0.01692 -0.00331 2.13803 D26 -0.00407 -0.00024 -0.00422 0.00445 0.00023 -0.00384 D27 3.13266 0.00026 -0.00117 0.01398 0.01280 -3.13772 D28 -3.12794 -0.00058 -0.00584 -0.01120 -0.01704 3.13821 D29 0.00879 -0.00008 -0.00279 -0.00168 -0.00446 0.00433 Item Value Threshold Converged? Maximum Force 0.001802 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.074933 0.001800 NO RMS Displacement 0.022767 0.001200 NO Predicted change in Energy=-5.599128D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.918394 0.884003 -1.404244 2 1 0 -3.085018 1.536493 -1.592261 3 6 0 -4.622723 1.090091 -0.085671 4 1 0 -5.051257 2.088297 -0.047889 5 1 0 -5.437100 0.380794 0.009892 6 6 0 -3.652758 0.920921 1.116599 7 1 0 -3.157740 -0.039911 1.041016 8 1 0 -4.237014 0.924479 2.032687 9 6 0 -4.252404 -0.026761 -2.294454 10 1 0 -5.076074 -0.699533 -2.138838 11 1 0 -3.716650 -0.137837 -3.218038 12 6 0 -2.633405 2.032422 1.175639 13 1 0 -3.037392 3.020369 1.321101 14 6 0 -1.331484 1.870416 1.063601 15 1 0 -0.892167 0.900240 0.920835 16 1 0 -0.650835 2.698750 1.116800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074993 0.000000 3 C 1.509035 2.198551 0.000000 4 H 2.138552 2.560405 1.086961 0.000000 5 H 2.135291 3.071616 1.084179 1.751507 0.000000 6 C 2.535069 2.835345 1.553995 2.162081 2.168043 7 H 2.722409 3.069933 2.166218 3.049654 2.536866 8 H 3.451906 3.852519 2.159545 2.519178 2.414021 9 C 1.316635 2.073555 2.502643 3.187271 2.622903 10 H 2.094621 3.043495 2.761118 3.484922 2.431972 11 H 2.091580 2.417745 3.484322 4.097157 3.694383 12 C 3.102557 2.848012 2.536981 2.710378 3.456522 13 H 3.573197 3.269838 2.866750 2.607402 3.800688 14 C 3.708824 3.199998 3.572392 3.888392 4.492811 15 H 3.816321 3.395448 3.868610 4.432599 4.664339 16 H 4.508427 3.822971 4.450799 4.592698 5.431989 6 7 8 9 10 6 C 0.000000 7 H 1.083492 0.000000 8 H 1.086547 1.754506 0.000000 9 C 3.590677 3.510531 4.430490 0.000000 10 H 3.905069 3.771813 4.554454 1.074835 0.000000 11 H 4.462525 4.296687 5.382324 1.073489 1.824339 12 C 1.509305 2.141872 2.129232 4.347752 4.941251 13 H 2.197312 3.075426 2.517579 4.881957 5.474037 14 C 2.508518 2.642928 3.205624 4.838139 5.557175 15 H 2.767602 2.455840 3.524884 4.742216 5.424569 16 H 3.488871 3.713568 4.104579 5.660069 6.459895 11 12 13 14 15 11 H 0.000000 12 C 5.018749 0.000000 13 H 5.571306 1.077221 0.000000 14 C 5.296652 1.316737 2.073360 0.000000 15 H 5.117185 2.092528 3.042557 1.074534 0.000000 16 H 6.019657 2.092377 2.416781 1.073430 1.825180 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 -1.355381 -0.404865 -0.312658 2 1 0 -0.776618 -1.181653 -0.778751 3 6 0 -0.702190 0.954626 -0.264554 4 1 0 -0.531422 1.318296 -1.274538 5 1 0 -1.360012 1.660259 0.230214 6 6 0 0.658949 0.912073 0.484040 7 1 0 0.511975 0.472611 1.463441 8 1 0 1.006058 1.932082 0.624324 9 6 0 -2.545574 -0.678855 0.179173 10 1 0 -3.150480 0.070573 0.656369 11 1 0 -2.966587 -1.664832 0.124613 12 6 0 1.699363 0.137129 -0.287323 13 1 0 1.959025 0.546555 -1.249275 14 6 0 2.283783 -0.966193 0.130923 15 1 0 2.052699 -1.402084 1.085502 16 1 0 3.021665 -1.475295 -0.459499 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0486892 1.9209196 1.6545066 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 217.5651338691 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= 9.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001801 0.000237 0.000039 Ang= -0.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.692653095 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000766714 0.000223723 -0.000315028 2 1 0.000104112 0.000053530 0.000113315 3 6 0.000657355 -0.000604779 0.000361133 4 1 0.000006018 0.000081119 -0.000257782 5 1 -0.000151614 -0.000057877 -0.000203520 6 6 -0.000216149 0.000242588 -0.000675800 7 1 0.000073022 -0.000059081 0.000126804 8 1 0.000075301 0.000120595 0.000141356 9 6 0.000135489 0.000143247 0.000369114 10 1 -0.000050809 0.000101373 -0.000019584 11 1 0.000102574 -0.000057720 0.000074170 12 6 0.000395326 -0.000270753 0.000475471 13 1 -0.000010985 0.000021864 -0.000132179 14 6 -0.000276415 -0.000039846 0.000242378 15 1 -0.000042087 0.000045276 -0.000074735 16 1 -0.000034424 0.000056742 -0.000225112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766714 RMS 0.000263899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000479221 RMS 0.000137461 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -4.24D-05 DEPred=-5.60D-05 R= 7.57D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 2.6148D+00 3.0484D-01 Trust test= 7.57D-01 RLast= 1.02D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00250 0.00305 0.01271 0.01544 Eigenvalues --- 0.02654 0.02681 0.02847 0.03026 0.04018 Eigenvalues --- 0.04541 0.05363 0.05494 0.08923 0.09201 Eigenvalues --- 0.12621 0.12936 0.14576 0.15796 0.16000 Eigenvalues --- 0.16001 0.16021 0.16056 0.20581 0.21527 Eigenvalues --- 0.21992 0.22722 0.27957 0.28885 0.31946 Eigenvalues --- 0.36824 0.37176 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37393 0.37514 Eigenvalues --- 0.53943 0.63142 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.83586857D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74709 0.21346 0.00198 0.03747 Iteration 1 RMS(Cart)= 0.01107441 RMS(Int)= 0.00003788 Iteration 2 RMS(Cart)= 0.00005643 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03144 0.00009 -0.00004 0.00022 0.00018 2.03162 R2 2.85166 -0.00048 -0.00062 -0.00018 -0.00080 2.85086 R3 2.48808 -0.00046 -0.00063 0.00021 -0.00042 2.48766 R4 2.05406 0.00006 -0.00008 0.00029 0.00021 2.05427 R5 2.04880 0.00013 0.00017 0.00016 0.00032 2.04913 R6 2.93663 -0.00013 0.00027 -0.00067 -0.00040 2.93622 R7 2.04750 0.00008 -0.00002 0.00030 0.00029 2.04779 R8 2.05328 0.00008 0.00013 0.00002 0.00015 2.05343 R9 2.85217 -0.00011 -0.00061 0.00078 0.00017 2.85235 R10 2.03114 -0.00003 0.00007 -0.00010 -0.00003 2.03111 R11 2.02860 -0.00001 0.00005 -0.00007 -0.00003 2.02857 R12 2.03565 0.00001 0.00001 0.00001 0.00002 2.03567 R13 2.48827 -0.00035 -0.00060 0.00028 -0.00033 2.48795 R14 2.03057 -0.00005 0.00005 -0.00018 -0.00013 2.03044 R15 2.02849 0.00001 0.00006 -0.00005 0.00002 2.02851 A1 2.01725 -0.00010 0.00026 -0.00075 -0.00049 2.01676 A2 2.09241 0.00012 -0.00013 0.00070 0.00057 2.09297 A3 2.17348 -0.00001 -0.00018 0.00002 -0.00016 2.17332 A4 1.91750 -0.00029 0.00029 -0.00328 -0.00299 1.91452 A5 1.91587 -0.00009 0.00051 -0.00107 -0.00057 1.91530 A6 1.94961 0.00013 -0.00103 0.00280 0.00177 1.95139 A7 1.87717 0.00000 0.00009 -0.00024 -0.00015 1.87701 A8 1.89564 0.00010 -0.00010 0.00055 0.00046 1.89610 A9 1.90650 0.00014 0.00027 0.00116 0.00143 1.90793 A10 1.90470 0.00006 -0.00092 0.00226 0.00134 1.90604 A11 1.89263 0.00007 0.00044 -0.00049 -0.00004 1.89259 A12 1.95158 0.00011 -0.00044 0.00165 0.00121 1.95279 A13 1.88324 -0.00001 0.00028 -0.00077 -0.00049 1.88275 A14 1.92541 -0.00011 -0.00009 -0.00052 -0.00061 1.92481 A15 1.90474 -0.00012 0.00075 -0.00222 -0.00147 1.90327 A16 2.12880 -0.00002 0.00009 -0.00022 -0.00013 2.12867 A17 2.12548 -0.00003 0.00043 -0.00070 -0.00027 2.12521 A18 2.02891 0.00005 -0.00053 0.00092 0.00040 2.02930 A19 2.01241 -0.00002 -0.00026 0.00036 0.00011 2.01251 A20 2.18199 0.00003 0.00015 -0.00012 0.00004 2.18203 A21 2.08879 -0.00002 0.00007 -0.00024 -0.00016 2.08862 A22 2.12544 0.00000 0.00011 -0.00011 0.00000 2.12544 A23 2.12680 -0.00003 0.00038 -0.00076 -0.00038 2.12641 A24 2.03093 0.00003 -0.00048 0.00088 0.00040 2.03133 D1 1.08990 0.00015 -0.00643 0.00265 -0.00378 1.08612 D2 -3.13247 -0.00007 -0.00584 -0.00026 -0.00609 -3.13856 D3 -1.01499 0.00013 -0.00583 0.00234 -0.00349 -1.01848 D4 -2.06296 0.00001 -0.00963 -0.00081 -0.01044 -2.07340 D5 -0.00215 -0.00021 -0.00903 -0.00372 -0.01275 -0.01490 D6 2.11533 -0.00001 -0.00903 -0.00112 -0.01015 2.10518 D7 3.13615 0.00002 0.00060 -0.00246 -0.00186 3.13429 D8 -0.00661 0.00004 -0.00047 0.00004 -0.00044 -0.00705 D9 0.00628 0.00017 0.00392 0.00115 0.00507 0.01135 D10 -3.13648 0.00019 0.00285 0.00365 0.00650 -3.12998 D11 -0.94169 -0.00011 -0.00598 -0.00841 -0.01439 -0.95609 D12 -2.98894 -0.00017 -0.00606 -0.00847 -0.01453 -3.00347 D13 1.19332 -0.00014 -0.00701 -0.00641 -0.01343 1.17989 D14 -3.05930 0.00009 -0.00563 -0.00646 -0.01209 -3.07139 D15 1.17664 0.00003 -0.00571 -0.00652 -0.01223 1.16441 D16 -0.92429 0.00007 -0.00666 -0.00446 -0.01113 -0.93542 D17 1.18121 -0.00004 -0.00584 -0.00713 -0.01297 1.16824 D18 -0.86604 -0.00010 -0.00591 -0.00719 -0.01310 -0.87914 D19 -2.96697 -0.00007 -0.00687 -0.00513 -0.01200 -2.97897 D20 1.08983 -0.00007 0.00784 -0.00842 -0.00058 1.08925 D21 -2.05132 0.00009 0.01226 -0.00641 0.00585 -2.04547 D22 -3.07023 0.00000 0.00630 -0.00478 0.00153 -3.06870 D23 0.07180 0.00016 0.01072 -0.00277 0.00795 0.07976 D24 -1.00401 -0.00015 0.00706 -0.00738 -0.00032 -1.00432 D25 2.13803 0.00001 0.01148 -0.00537 0.00611 2.14414 D26 -0.00384 -0.00001 -0.00068 -0.00289 -0.00357 -0.00741 D27 -3.13772 -0.00028 -0.00368 -0.00498 -0.00866 3.13681 D28 3.13821 0.00015 0.00392 -0.00080 0.00312 3.14133 D29 0.00433 -0.00012 0.00092 -0.00289 -0.00197 0.00236 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.033719 0.001800 NO RMS Displacement 0.011094 0.001200 NO Predicted change in Energy=-9.404401D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.921681 0.892856 -1.402603 2 1 0 -3.095062 1.554336 -1.589571 3 6 0 -4.626400 1.088878 -0.083189 4 1 0 -5.060456 2.084766 -0.044115 5 1 0 -5.437437 0.374984 0.008412 6 6 0 -3.656749 0.922269 1.119416 7 1 0 -3.164968 -0.040865 1.050087 8 1 0 -4.240645 0.933408 2.035766 9 6 0 -4.243107 -0.023744 -2.291125 10 1 0 -5.058685 -0.706177 -2.135085 11 1 0 -3.703693 -0.130874 -3.213026 12 6 0 -2.632796 2.029878 1.174223 13 1 0 -3.032707 3.020182 1.314923 14 6 0 -1.332134 1.862870 1.057058 15 1 0 -0.896904 0.890689 0.915945 16 1 0 -0.648993 2.689777 1.099658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075087 0.000000 3 C 1.508611 2.197917 0.000000 4 H 2.136106 2.555888 1.087072 0.000000 5 H 2.134637 3.071017 1.084351 1.751637 0.000000 6 C 2.536067 2.837888 1.553783 2.162313 2.169033 7 H 2.731326 3.085021 2.167123 3.050978 2.534193 8 H 3.453370 3.852399 2.159385 2.514681 2.419568 9 C 1.316412 2.073770 2.501964 3.187935 2.621694 10 H 2.094329 3.043570 2.760321 3.487338 2.430420 11 H 2.091213 2.417844 3.483542 4.097788 3.693159 12 C 3.097430 2.842250 2.537917 2.716779 3.458873 13 H 3.563809 3.254025 2.867841 2.614145 3.806149 14 C 3.700894 3.194958 3.570913 3.893867 4.490766 15 H 3.811161 3.398520 3.866095 4.436519 4.658971 16 H 4.494522 3.808469 4.447671 4.597310 5.429391 6 7 8 9 10 6 C 0.000000 7 H 1.083644 0.000000 8 H 1.086626 1.754381 0.000000 9 C 3.587554 3.510894 4.431492 0.000000 10 H 3.899876 3.764854 4.555592 1.074817 0.000000 11 H 4.458852 4.297960 5.382455 1.073474 1.824536 12 C 1.509397 2.141634 2.128304 4.338098 4.931780 13 H 2.197473 3.075328 2.516616 4.871769 5.467439 14 C 2.508476 2.642638 3.206431 4.821141 5.538679 15 H 2.767515 2.455586 3.526531 4.724252 5.401776 16 H 3.488706 3.713354 4.106226 5.637221 6.437503 11 12 13 14 15 11 H 0.000000 12 C 5.006358 0.000000 13 H 5.557130 1.077230 0.000000 14 C 5.275692 1.316564 2.073116 0.000000 15 H 5.096083 2.092315 3.042297 1.074465 0.000000 16 H 5.990535 2.092009 2.416112 1.073439 1.825357 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 -1.353168 -0.401443 -0.319443 2 1 0 -0.774558 -1.172241 -0.795774 3 6 0 -0.703278 0.958819 -0.262540 4 1 0 -0.536645 1.327699 -1.271444 5 1 0 -1.363293 1.659419 0.236815 6 6 0 0.659746 0.916584 0.482189 7 1 0 0.515741 0.483453 1.465013 8 1 0 1.010380 1.936435 0.615292 9 6 0 -2.536774 -0.684355 0.182533 10 1 0 -3.139944 0.058915 0.671375 11 1 0 -2.953123 -1.672189 0.126113 12 6 0 1.697216 0.135378 -0.287001 13 1 0 1.955514 0.538703 -1.251904 14 6 0 2.275640 -0.970111 0.133307 15 1 0 2.043752 -1.401778 1.089532 16 1 0 3.005883 -1.487646 -0.459293 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9995334 1.9303997 1.6597476 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 217.6418472004 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000191 0.000055 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.692660331 A.U. after 9 cycles NFock= 9 Conv=0.91D-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 0.000051502 -0.000222514 0.000114248 2 1 -0.000038959 0.000018728 -0.000025589 3 6 0.000185462 0.000025395 0.000004532 4 1 -0.000049841 0.000044347 0.000069017 5 1 0.000006699 0.000004699 0.000031640 6 6 -0.000054869 0.000083059 -0.000082344 7 1 -0.000018701 0.000020583 -0.000052861 8 1 -0.000060089 -0.000031901 0.000037775 9 6 0.000125595 0.000046637 0.000135249 10 1 -0.000024414 0.000046029 -0.000027055 11 1 -0.000050482 0.000025126 -0.000041043 12 6 0.000061807 -0.000089712 -0.000190180 13 1 -0.000022170 0.000007326 -0.000005310 14 6 -0.000145193 0.000025556 -0.000011587 15 1 0.000006083 0.000013788 -0.000037885 16 1 0.000027570 -0.000017146 0.000081394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222514 RMS 0.000074130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331532 RMS 0.000065071 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -7.24D-06 DEPred=-9.40D-06 R= 7.69D-01 TightC=F SS= 1.41D+00 RLast= 4.77D-02 DXNew= 2.6148D+00 1.4305D-01 Trust test= 7.69D-01 RLast= 4.77D-02 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00254 0.00298 0.01275 0.01647 Eigenvalues --- 0.02673 0.02713 0.02901 0.03173 0.04182 Eigenvalues --- 0.04560 0.05365 0.05489 0.09020 0.09405 Eigenvalues --- 0.12624 0.13007 0.14600 0.15781 0.16000 Eigenvalues --- 0.16001 0.16027 0.16057 0.20700 0.21525 Eigenvalues --- 0.21992 0.22602 0.27951 0.28651 0.33742 Eigenvalues --- 0.36730 0.37156 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37294 0.37396 0.37526 Eigenvalues --- 0.53939 0.62660 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.22163338D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72268 0.20929 0.06835 -0.01166 0.01134 Iteration 1 RMS(Cart)= 0.00172765 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03162 -0.00001 -0.00006 0.00004 -0.00002 2.03160 R2 2.85086 -0.00010 0.00004 -0.00046 -0.00042 2.85044 R3 2.48766 -0.00014 -0.00015 -0.00011 -0.00026 2.48740 R4 2.05427 0.00006 -0.00005 0.00020 0.00015 2.05442 R5 2.04913 -0.00001 -0.00004 0.00005 0.00001 2.04913 R6 2.93622 -0.00033 0.00023 -0.00096 -0.00073 2.93549 R7 2.04779 -0.00002 -0.00008 0.00006 -0.00002 2.04777 R8 2.05343 0.00006 0.00003 0.00011 0.00013 2.05356 R9 2.85235 -0.00010 -0.00022 -0.00010 -0.00032 2.85203 R10 2.03111 -0.00001 0.00002 -0.00005 -0.00003 2.03108 R11 2.02857 0.00001 0.00002 0.00000 0.00002 2.02859 R12 2.03567 0.00001 0.00000 0.00005 0.00004 2.03572 R13 2.48795 -0.00012 -0.00016 -0.00005 -0.00022 2.48773 R14 2.03044 -0.00001 0.00004 -0.00005 -0.00001 2.03044 R15 2.02851 0.00001 0.00001 0.00001 0.00002 2.02853 A1 2.01676 0.00000 0.00015 -0.00025 -0.00009 2.01666 A2 2.09297 -0.00002 -0.00021 0.00018 -0.00003 2.09295 A3 2.17332 0.00002 0.00007 0.00009 0.00015 2.17347 A4 1.91452 0.00011 0.00091 -0.00041 0.00051 1.91502 A5 1.91530 0.00006 0.00025 -0.00018 0.00007 1.91536 A6 1.95139 -0.00017 -0.00073 0.00019 -0.00054 1.95085 A7 1.87701 -0.00003 0.00007 -0.00014 -0.00007 1.87694 A8 1.89610 0.00001 -0.00021 0.00023 0.00002 1.89611 A9 1.90793 0.00003 -0.00027 0.00030 0.00004 1.90797 A10 1.90604 -0.00001 -0.00063 0.00030 -0.00034 1.90570 A11 1.89259 0.00002 0.00016 0.00004 0.00020 1.89279 A12 1.95279 -0.00012 -0.00039 0.00002 -0.00037 1.95242 A13 1.88275 0.00000 0.00022 -0.00010 0.00011 1.88287 A14 1.92481 0.00005 0.00008 -0.00002 0.00006 1.92486 A15 1.90327 0.00007 0.00059 -0.00024 0.00036 1.90363 A16 2.12867 -0.00001 0.00005 -0.00008 -0.00003 2.12863 A17 2.12521 0.00003 0.00018 -0.00001 0.00016 2.12538 A18 2.02930 -0.00001 -0.00023 0.00010 -0.00013 2.02917 A19 2.01251 -0.00003 -0.00015 0.00000 -0.00015 2.01236 A20 2.18203 0.00002 0.00011 0.00003 0.00014 2.18216 A21 2.08862 0.00001 0.00004 -0.00002 0.00003 2.08865 A22 2.12544 0.00000 0.00002 0.00001 0.00003 2.12547 A23 2.12641 0.00002 0.00021 -0.00008 0.00014 2.12655 A24 2.03133 -0.00002 -0.00023 0.00006 -0.00017 2.03116 D1 1.08612 -0.00005 0.00118 -0.00005 0.00113 1.08725 D2 -3.13856 0.00002 0.00196 -0.00057 0.00139 -3.13718 D3 -1.01848 -0.00002 0.00130 -0.00018 0.00112 -1.01736 D4 -2.07340 0.00000 0.00223 0.00101 0.00324 -2.07015 D5 -0.01490 0.00006 0.00301 0.00049 0.00350 -0.01140 D6 2.10518 0.00003 0.00236 0.00087 0.00323 2.10841 D7 3.13429 0.00007 0.00064 0.00200 0.00264 3.13692 D8 -0.00705 -0.00003 -0.00008 -0.00003 -0.00011 -0.00716 D9 0.01135 0.00003 -0.00047 0.00091 0.00044 0.01179 D10 -3.12998 -0.00008 -0.00119 -0.00112 -0.00231 -3.13229 D11 -0.95609 0.00003 0.00239 -0.00124 0.00116 -0.95493 D12 -3.00347 0.00003 0.00240 -0.00130 0.00109 -3.00237 D13 1.17989 0.00000 0.00180 -0.00105 0.00075 1.18064 D14 -3.07139 0.00000 0.00186 -0.00100 0.00085 -3.07054 D15 1.16441 0.00000 0.00186 -0.00107 0.00079 1.16520 D16 -0.93542 -0.00003 0.00126 -0.00081 0.00045 -0.93497 D17 1.16824 0.00001 0.00204 -0.00113 0.00091 1.16915 D18 -0.87914 0.00001 0.00204 -0.00120 0.00085 -0.87829 D19 -2.97897 -0.00002 0.00144 -0.00094 0.00050 -2.97846 D20 1.08925 0.00004 0.00173 0.00009 0.00182 1.09108 D21 -2.04547 0.00001 0.00122 -0.00101 0.00021 -2.04526 D22 -3.06870 -0.00002 0.00071 0.00047 0.00118 -3.06752 D23 0.07976 -0.00005 0.00020 -0.00064 -0.00043 0.07932 D24 -1.00432 0.00004 0.00139 0.00018 0.00157 -1.00275 D25 2.14414 0.00001 0.00088 -0.00092 -0.00004 2.14409 D26 -0.00741 0.00005 0.00102 0.00060 0.00161 -0.00580 D27 3.13681 0.00009 0.00146 0.00091 0.00237 3.13918 D28 3.14133 0.00002 0.00049 -0.00055 -0.00007 3.14126 D29 0.00236 0.00006 0.00093 -0.00024 0.00069 0.00306 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.005946 0.001800 NO RMS Displacement 0.001727 0.001200 NO Predicted change in Energy=-9.541460D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.920236 0.890923 -1.401652 2 1 0 -3.092535 1.551190 -1.588050 3 6 0 -4.625727 1.088416 -0.083125 4 1 0 -5.059602 2.084497 -0.044759 5 1 0 -5.436999 0.374811 0.008707 6 6 0 -3.656638 0.922342 1.119507 7 1 0 -3.164608 -0.040647 1.050095 8 1 0 -4.240688 0.933327 2.035844 9 6 0 -4.243455 -0.023919 -2.291132 10 1 0 -5.061657 -0.703559 -2.136741 11 1 0 -3.704646 -0.130897 -3.213417 12 6 0 -2.633168 2.030192 1.173787 13 1 0 -3.033452 3.020200 1.315679 14 6 0 -1.332547 1.863764 1.056627 15 1 0 -0.896948 0.891913 0.914416 16 1 0 -0.649511 2.690680 1.100988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075075 0.000000 3 C 1.508387 2.197644 0.000000 4 H 2.136335 2.556466 1.087151 0.000000 5 H 2.134491 3.070832 1.084355 1.751659 0.000000 6 C 2.535096 2.836288 1.553395 2.162043 2.168721 7 H 2.729443 3.082037 2.166527 3.050564 2.533941 8 H 3.452660 3.851314 2.159244 2.514900 2.419170 9 C 1.316276 2.073622 2.501743 3.187115 2.621601 10 H 2.094175 3.043418 2.760172 3.485634 2.430373 11 H 2.091194 2.417832 3.483367 4.096861 3.693084 12 C 3.096347 2.840459 2.537136 2.715766 3.458202 13 H 3.564280 3.254708 2.867713 2.613736 3.805692 14 C 3.699418 3.192112 3.570046 3.892648 4.490171 15 H 3.808470 3.393756 3.864905 4.435083 4.658300 16 H 4.494438 3.807589 4.447434 4.596640 5.429214 6 7 8 9 10 6 C 0.000000 7 H 1.083632 0.000000 8 H 1.086696 1.754501 0.000000 9 C 3.587788 3.511124 4.431597 0.000000 10 H 3.901382 3.767516 4.556737 1.074803 0.000000 11 H 4.459355 4.298526 5.382811 1.073485 1.824460 12 C 1.509228 2.141518 2.128468 4.337979 4.932601 13 H 2.197237 3.075145 2.516167 4.872356 5.468016 14 C 2.508312 2.642587 3.206534 4.821227 5.540308 15 H 2.767468 2.455679 3.527026 4.723706 5.403692 16 H 3.488578 3.713280 4.105947 5.638436 6.439781 11 12 13 14 15 11 H 0.000000 12 C 5.006589 0.000000 13 H 5.558113 1.077254 0.000000 14 C 5.276249 1.316449 2.073048 0.000000 15 H 5.095911 2.092226 3.042246 1.074460 0.000000 16 H 5.992432 2.091994 2.416164 1.073451 1.825266 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 -1.352348 -0.401922 -0.317568 2 1 0 -0.773062 -1.173356 -0.792019 3 6 0 -0.702924 0.958390 -0.262513 4 1 0 -0.536285 1.326500 -1.271782 5 1 0 -1.362918 1.659445 0.236242 6 6 0 0.659762 0.916686 0.482058 7 1 0 0.515543 0.483497 1.464812 8 1 0 1.010252 1.936657 0.615188 9 6 0 -2.537169 -0.683834 0.181738 10 1 0 -3.142073 0.060646 0.666550 11 1 0 -2.954115 -1.671409 0.124967 12 6 0 1.696878 0.135345 -0.287140 13 1 0 1.956069 0.539495 -1.251484 14 6 0 2.275307 -0.970061 0.133021 15 1 0 2.042606 -1.402497 1.088696 16 1 0 3.006956 -1.486595 -0.458739 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0044562 1.9308189 1.6599458 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 217.6685277677 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000086 0.000052 0.000024 Ang= 0.01 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) = -231.692661135 A.U. after 8 cycles NFock= 8 Conv=0.98D-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 -0.000002768 0.000046101 0.000000249 2 1 0.000023097 -0.000029294 0.000007282 3 6 0.000047707 -0.000017290 0.000051412 4 1 -0.000012561 0.000003649 0.000008473 5 1 -0.000007822 0.000007623 0.000013992 6 6 -0.000055220 0.000009888 -0.000063207 7 1 -0.000002125 0.000006998 -0.000005359 8 1 0.000009732 -0.000005903 0.000012774 9 6 -0.000040292 0.000023588 -0.000069977 10 1 0.000023646 -0.000027866 0.000016776 11 1 0.000009998 -0.000018378 0.000008767 12 6 -0.000021170 -0.000000037 0.000055600 13 1 -0.000007277 0.000002698 -0.000025083 14 6 0.000027751 0.000002545 0.000002451 15 1 0.000003580 -0.000001485 -0.000010749 16 1 0.000003723 -0.000002836 -0.000003402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069977 RMS 0.000025517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055474 RMS 0.000014642 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -8.04D-07 DEPred=-9.54D-07 R= 8.43D-01 Trust test= 8.43D-01 RLast= 8.65D-03 DXMaxT set to 1.55D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00251 0.00313 0.01282 0.01740 Eigenvalues --- 0.02664 0.02792 0.03008 0.03619 0.04238 Eigenvalues --- 0.04602 0.05357 0.05506 0.09056 0.09331 Eigenvalues --- 0.12609 0.12975 0.14593 0.15783 0.15989 Eigenvalues --- 0.16000 0.16012 0.16057 0.20664 0.21396 Eigenvalues --- 0.21995 0.22413 0.27932 0.29232 0.31016 Eigenvalues --- 0.36672 0.37158 0.37214 0.37229 0.37230 Eigenvalues --- 0.37230 0.37239 0.37248 0.37348 0.37516 Eigenvalues --- 0.53952 0.64412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.36459307D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.70082 0.21609 0.06254 0.02269 -0.00215 Iteration 1 RMS(Cart)= 0.00089630 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03160 0.00000 -0.00001 0.00000 -0.00001 2.03159 R2 2.85044 0.00004 0.00010 -0.00003 0.00007 2.85051 R3 2.48740 0.00005 0.00004 0.00001 0.00005 2.48745 R4 2.05442 0.00001 -0.00006 0.00009 0.00003 2.05445 R5 2.04913 0.00000 -0.00002 0.00002 -0.00001 2.04913 R6 2.93549 -0.00006 0.00030 -0.00050 -0.00020 2.93529 R7 2.04777 -0.00001 -0.00002 0.00000 -0.00002 2.04775 R8 2.05356 0.00001 -0.00004 0.00006 0.00002 2.05358 R9 2.85203 0.00001 0.00000 0.00000 0.00000 2.85203 R10 2.03108 0.00000 0.00001 -0.00002 0.00000 2.03108 R11 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R12 2.03572 0.00000 -0.00001 0.00001 0.00001 2.03572 R13 2.48773 0.00004 0.00003 0.00001 0.00004 2.48777 R14 2.03044 0.00000 0.00002 -0.00002 0.00000 2.03044 R15 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A1 2.01666 0.00000 0.00003 -0.00002 0.00001 2.01667 A2 2.09295 -0.00002 -0.00005 -0.00002 -0.00007 2.09287 A3 2.17347 0.00001 0.00001 0.00004 0.00005 2.17352 A4 1.91502 0.00001 0.00012 0.00002 0.00013 1.91516 A5 1.91536 0.00001 0.00008 -0.00004 0.00004 1.91541 A6 1.95085 0.00000 -0.00011 0.00006 -0.00005 1.95080 A7 1.87694 -0.00001 0.00003 -0.00012 -0.00009 1.87686 A8 1.89611 0.00000 -0.00005 0.00004 -0.00002 1.89610 A9 1.90797 0.00000 -0.00006 0.00003 -0.00003 1.90794 A10 1.90570 -0.00001 -0.00009 0.00003 -0.00006 1.90564 A11 1.89279 0.00001 0.00002 0.00010 0.00012 1.89291 A12 1.95242 0.00001 -0.00004 0.00004 0.00000 1.95241 A13 1.88287 0.00000 0.00002 -0.00004 -0.00001 1.88285 A14 1.92486 0.00000 0.00003 -0.00004 -0.00001 1.92485 A15 1.90363 -0.00001 0.00006 -0.00009 -0.00003 1.90360 A16 2.12863 0.00000 0.00004 -0.00006 -0.00002 2.12861 A17 2.12538 0.00001 0.00001 0.00002 0.00003 2.12541 A18 2.02917 0.00000 -0.00005 0.00004 -0.00001 2.02916 A19 2.01236 -0.00001 -0.00002 -0.00002 -0.00003 2.01233 A20 2.18216 0.00000 0.00001 0.00001 0.00002 2.18218 A21 2.08865 0.00000 0.00001 0.00001 0.00001 2.08866 A22 2.12547 0.00000 0.00000 -0.00001 0.00000 2.12547 A23 2.12655 0.00000 0.00004 -0.00001 0.00003 2.12658 A24 2.03116 -0.00001 -0.00004 0.00002 -0.00002 2.03114 D1 1.08725 0.00001 0.00113 0.00032 0.00145 1.08870 D2 -3.13718 0.00001 0.00129 0.00016 0.00145 -3.13572 D3 -1.01736 0.00001 0.00119 0.00022 0.00141 -1.01595 D4 -2.07015 -0.00001 0.00082 -0.00007 0.00075 -2.06940 D5 -0.01140 0.00000 0.00098 -0.00022 0.00075 -0.01064 D6 2.10841 -0.00001 0.00088 -0.00016 0.00072 2.10913 D7 3.13692 -0.00004 -0.00061 -0.00056 -0.00118 3.13575 D8 -0.00716 0.00001 0.00001 -0.00001 -0.00001 -0.00717 D9 0.01179 -0.00003 -0.00029 -0.00016 -0.00045 0.01134 D10 -3.13229 0.00003 0.00033 0.00039 0.00072 -3.13158 D11 -0.95493 0.00000 0.00053 0.00059 0.00112 -0.95381 D12 -3.00237 0.00000 0.00055 0.00056 0.00110 -3.00127 D13 1.18064 0.00000 0.00048 0.00058 0.00106 1.18170 D14 -3.07054 0.00000 0.00049 0.00050 0.00100 -3.06954 D15 1.16520 0.00000 0.00051 0.00047 0.00098 1.16618 D16 -0.93497 0.00000 0.00044 0.00049 0.00093 -0.93403 D17 1.16915 0.00001 0.00052 0.00061 0.00112 1.17027 D18 -0.87829 0.00001 0.00053 0.00058 0.00111 -0.87719 D19 -2.97846 0.00001 0.00046 0.00060 0.00106 -2.97740 D20 1.09108 0.00000 -0.00084 0.00014 -0.00071 1.09037 D21 -2.04526 0.00001 -0.00054 0.00037 -0.00017 -2.04543 D22 -3.06752 -0.00001 -0.00097 0.00017 -0.00080 -3.06832 D23 0.07932 0.00001 -0.00067 0.00041 -0.00026 0.07906 D24 -1.00275 -0.00002 -0.00088 0.00004 -0.00084 -1.00359 D25 2.14409 0.00000 -0.00058 0.00028 -0.00030 2.14379 D26 -0.00580 0.00000 -0.00015 0.00020 0.00005 -0.00575 D27 3.13918 -0.00001 -0.00024 0.00008 -0.00016 3.13902 D28 3.14126 0.00002 0.00017 0.00044 0.00061 -3.14132 D29 0.00306 0.00000 0.00007 0.00033 0.00040 0.00346 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003385 0.001800 NO RMS Displacement 0.000896 0.001200 YES Predicted change in Energy=-1.124548D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.920120 0.890489 -1.401768 2 1 0 -3.091243 1.549398 -1.587728 3 6 0 -4.625463 1.088546 -0.083206 4 1 0 -5.058920 2.084826 -0.044852 5 1 0 -5.437078 0.375362 0.008831 6 6 0 -3.656411 0.922159 1.119273 7 1 0 -3.164075 -0.040618 1.049277 8 1 0 -4.240377 0.932425 2.035682 9 6 0 -4.244293 -0.023819 -2.291488 10 1 0 -5.063009 -0.702839 -2.137108 11 1 0 -3.705144 -0.131648 -3.213475 12 6 0 -2.633287 2.030298 1.174140 13 1 0 -3.033966 3.020175 1.315855 14 6 0 -1.332577 1.864337 1.057095 15 1 0 -0.896649 0.892686 0.914510 16 1 0 -0.649802 2.691455 1.101738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075072 0.000000 3 C 1.508423 2.197681 0.000000 4 H 2.136476 2.557128 1.087167 0.000000 5 H 2.134551 3.070880 1.084353 1.751615 0.000000 6 C 2.534993 2.835612 1.553288 2.161947 2.168604 7 H 2.728770 3.080139 2.166376 3.050422 2.534188 8 H 3.452592 3.851009 2.159249 2.515286 2.418788 9 C 1.316301 2.073599 2.501830 3.187064 2.621746 10 H 2.094186 3.043394 2.760256 3.485488 2.430534 11 H 2.091235 2.417818 3.483453 4.097029 3.693225 12 C 3.096838 2.840582 2.537042 2.715255 3.458034 13 H 3.564591 3.255344 2.867303 2.612822 3.805035 14 C 3.699969 3.191737 3.570048 3.892112 4.490305 15 H 3.808743 3.392449 3.864952 4.434645 4.658688 16 H 4.495108 3.807644 4.447392 4.595975 5.429249 6 7 8 9 10 6 C 0.000000 7 H 1.083620 0.000000 8 H 1.086706 1.754490 0.000000 9 C 3.588003 3.511106 4.431571 0.000000 10 H 3.901685 3.767962 4.556642 1.074801 0.000000 11 H 4.459326 4.297918 5.382600 1.073485 1.824452 12 C 1.509227 2.141500 2.128455 4.338815 4.933351 13 H 2.197215 3.075134 2.516402 4.872752 5.468162 14 C 2.508340 2.642594 3.206462 4.822471 5.541611 15 H 2.767505 2.455696 3.526915 4.724946 5.405241 16 H 3.488611 3.713293 4.105931 5.639774 6.441098 11 12 13 14 15 11 H 0.000000 12 C 5.007400 0.000000 13 H 5.558714 1.077257 0.000000 14 C 5.277386 1.316469 2.073076 0.000000 15 H 5.096780 2.092243 3.042271 1.074462 0.000000 16 H 5.993837 2.092028 2.416224 1.073451 1.825255 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 -1.352514 -0.402137 -0.317171 2 1 0 -0.772748 -1.174266 -0.789895 3 6 0 -0.702767 0.958082 -0.262641 4 1 0 -0.535784 1.325797 -1.272014 5 1 0 -1.362661 1.659562 0.235643 6 6 0 0.659636 0.916354 0.482222 7 1 0 0.515199 0.482623 1.464693 8 1 0 1.009946 1.936311 0.616016 9 6 0 -2.537861 -0.683407 0.181314 10 1 0 -3.142842 0.061503 0.665364 11 1 0 -2.954723 -1.671073 0.125537 12 6 0 1.697132 0.135602 -0.287059 13 1 0 1.955961 0.539906 -1.251439 14 6 0 2.275855 -0.969784 0.132812 15 1 0 2.043101 -1.402654 1.088279 16 1 0 3.007666 -1.485971 -0.459050 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080007 1.9301783 1.6595839 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 217.6648898594 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000018 -0.000002 Ang= 0.00 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) = -231.692661216 A.U. after 8 cycles NFock= 8 Conv=0.49D-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 0.000012711 0.000003084 0.000003206 2 1 -0.000000423 0.000008291 -0.000003893 3 6 0.000003757 -0.000000103 0.000019879 4 1 -0.000005296 -0.000002773 -0.000006509 5 1 -0.000009671 0.000001662 -0.000002100 6 6 -0.000018543 0.000002595 -0.000020229 7 1 0.000004507 -0.000003489 0.000008878 8 1 0.000005970 -0.000002988 0.000002530 9 6 0.000007848 -0.000013349 -0.000000643 10 1 -0.000007039 0.000001237 -0.000004528 11 1 -0.000004500 0.000003580 -0.000001051 12 6 0.000003201 0.000005416 -0.000000225 13 1 -0.000001170 -0.000001615 0.000006069 14 6 0.000005535 0.000002670 -0.000005182 15 1 0.000003102 -0.000003549 0.000007720 16 1 0.000000010 -0.000000668 -0.000003924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020229 RMS 0.000007018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011041 RMS 0.000004316 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 4 5 6 7 8 9 DE= -8.11D-08 DEPred=-1.12D-07 R= 7.21D-01 Trust test= 7.21D-01 RLast= 4.77D-03 DXMaxT set to 1.55D+00 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00265 0.00330 0.01293 0.01762 Eigenvalues --- 0.02692 0.02961 0.03055 0.04091 0.04350 Eigenvalues --- 0.04582 0.05358 0.05457 0.08948 0.09464 Eigenvalues --- 0.12633 0.13034 0.14594 0.15772 0.16000 Eigenvalues --- 0.16003 0.16019 0.16050 0.20661 0.21423 Eigenvalues --- 0.21962 0.22275 0.27556 0.29051 0.30871 Eigenvalues --- 0.36638 0.37158 0.37214 0.37229 0.37230 Eigenvalues --- 0.37230 0.37238 0.37309 0.37341 0.37554 Eigenvalues --- 0.53949 0.64240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.82619627D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.81143 0.16530 0.02210 0.00030 0.00087 Iteration 1 RMS(Cart)= 0.00029837 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03159 0.00001 0.00000 0.00001 0.00001 2.03160 R2 2.85051 0.00001 -0.00001 0.00005 0.00004 2.85055 R3 2.48745 0.00001 0.00000 0.00002 0.00002 2.48746 R4 2.05445 0.00000 -0.00001 0.00001 0.00000 2.05445 R5 2.04913 0.00001 0.00000 0.00001 0.00001 2.04914 R6 2.93529 0.00000 0.00006 -0.00008 -0.00003 2.93526 R7 2.04775 0.00000 0.00000 0.00001 0.00001 2.04776 R8 2.05358 0.00000 -0.00001 0.00001 0.00000 2.05358 R9 2.85203 0.00001 0.00000 0.00003 0.00003 2.85205 R10 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 R11 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R12 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R13 2.48777 0.00001 0.00000 0.00001 0.00001 2.48778 R14 2.03044 0.00000 0.00000 0.00001 0.00001 2.03045 R15 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A1 2.01667 0.00000 0.00000 0.00000 0.00000 2.01667 A2 2.09287 0.00000 0.00001 -0.00002 -0.00001 2.09287 A3 2.17352 0.00000 -0.00001 0.00002 0.00001 2.17353 A4 1.91516 0.00000 -0.00003 -0.00001 -0.00005 1.91511 A5 1.91541 0.00000 -0.00001 0.00003 0.00003 1.91543 A6 1.95080 -0.00001 0.00001 -0.00001 0.00000 1.95080 A7 1.87686 -0.00001 0.00002 -0.00008 -0.00006 1.87680 A8 1.89610 0.00001 0.00000 0.00003 0.00003 1.89613 A9 1.90794 0.00000 0.00001 0.00004 0.00005 1.90799 A10 1.90564 0.00001 0.00002 0.00003 0.00005 1.90569 A11 1.89291 0.00000 -0.00002 0.00007 0.00004 1.89295 A12 1.95241 0.00000 0.00001 0.00002 0.00003 1.95244 A13 1.88285 0.00000 0.00000 -0.00006 -0.00006 1.88280 A14 1.92485 -0.00001 0.00000 -0.00005 -0.00005 1.92480 A15 1.90360 0.00000 0.00000 -0.00002 -0.00002 1.90359 A16 2.12861 0.00000 0.00001 0.00000 0.00001 2.12862 A17 2.12541 0.00000 -0.00001 0.00000 0.00000 2.12541 A18 2.02916 0.00000 0.00000 -0.00001 -0.00001 2.02915 A19 2.01233 0.00000 0.00001 -0.00003 -0.00002 2.01231 A20 2.18218 0.00000 -0.00001 0.00001 0.00001 2.18219 A21 2.08866 0.00000 0.00000 0.00001 0.00001 2.08867 A22 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A23 2.12658 0.00000 -0.00001 0.00001 0.00000 2.12658 A24 2.03114 0.00000 0.00001 -0.00001 -0.00001 2.03113 D1 1.08870 0.00000 -0.00026 0.00018 -0.00008 1.08862 D2 -3.13572 -0.00001 -0.00027 0.00009 -0.00017 -3.13590 D3 -1.01595 0.00000 -0.00025 0.00016 -0.00009 -1.01604 D4 -2.06940 0.00001 -0.00018 0.00031 0.00012 -2.06928 D5 -0.01064 0.00000 -0.00019 0.00022 0.00003 -0.01061 D6 2.10913 0.00000 -0.00017 0.00029 0.00011 2.10925 D7 3.13575 0.00001 0.00016 0.00003 0.00019 3.13594 D8 -0.00717 0.00000 0.00000 -0.00001 0.00000 -0.00718 D9 0.01134 0.00000 0.00008 -0.00010 -0.00002 0.01132 D10 -3.13158 -0.00001 -0.00008 -0.00014 -0.00022 -3.13179 D11 -0.95381 0.00000 -0.00024 -0.00012 -0.00035 -0.95416 D12 -3.00127 0.00000 -0.00023 -0.00011 -0.00034 -3.00161 D13 1.18170 0.00000 -0.00022 -0.00014 -0.00036 1.18134 D14 -3.06954 0.00000 -0.00021 -0.00011 -0.00032 -3.06986 D15 1.16618 0.00000 -0.00020 -0.00010 -0.00030 1.16588 D16 -0.93403 0.00000 -0.00019 -0.00014 -0.00032 -0.93436 D17 1.17027 0.00000 -0.00023 -0.00005 -0.00029 1.16999 D18 -0.87719 0.00000 -0.00023 -0.00004 -0.00027 -0.87746 D19 -2.97740 0.00000 -0.00021 -0.00008 -0.00029 -2.97770 D20 1.09037 0.00000 0.00008 -0.00033 -0.00025 1.09012 D21 -2.04543 0.00000 0.00003 -0.00026 -0.00024 -2.04567 D22 -3.06832 0.00000 0.00011 -0.00030 -0.00020 -3.06852 D23 0.07906 0.00000 0.00005 -0.00024 -0.00019 0.07887 D24 -1.00359 0.00000 0.00011 -0.00041 -0.00030 -1.00390 D25 2.14379 -0.00001 0.00005 -0.00035 -0.00030 2.14349 D26 -0.00575 -0.00001 -0.00004 -0.00014 -0.00018 -0.00593 D27 3.13902 0.00000 -0.00003 -0.00006 -0.00009 3.13893 D28 -3.14132 -0.00001 -0.00010 -0.00007 -0.00018 -3.14149 D29 0.00346 0.00000 -0.00009 0.00000 -0.00008 0.00337 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001128 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-8.790875D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0751 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5084 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3163 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0872 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0844 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5533 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R9 R(6,12) 1.5092 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0748 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0735 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0773 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0745 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.5469 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.9128 -DE/DX = 0.0 ! ! A3 A(3,1,9) 124.5336 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.7306 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.7446 -DE/DX = 0.0 ! ! A6 A(1,3,6) 111.7724 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.5361 -DE/DX = 0.0 ! ! A8 A(4,3,6) 108.6383 -DE/DX = 0.0 ! ! A9 A(5,3,6) 109.317 -DE/DX = 0.0 ! ! A10 A(3,6,7) 109.185 -DE/DX = 0.0 ! ! A11 A(3,6,8) 108.4556 -DE/DX = 0.0 ! ! A12 A(3,6,12) 111.8651 -DE/DX = 0.0 ! ! A13 A(7,6,8) 107.8796 -DE/DX = 0.0 ! ! A14 A(7,6,12) 110.2859 -DE/DX = 0.0 ! ! A15 A(8,6,12) 109.0685 -DE/DX = 0.0 ! ! A16 A(1,9,10) 121.9606 -DE/DX = 0.0 ! ! A17 A(1,9,11) 121.777 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.2624 -DE/DX = 0.0 ! ! A19 A(6,12,13) 115.2978 -DE/DX = 0.0 ! ! A20 A(6,12,14) 125.0298 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6716 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7802 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.844 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3756 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 62.3781 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.6638 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -58.2096 -DE/DX = 0.0 ! ! D4 D(9,1,3,4) -118.5679 -DE/DX = 0.0 ! ! D5 D(9,1,3,5) -0.6098 -DE/DX = 0.0 ! ! D6 D(9,1,3,6) 120.8443 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 179.665 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -0.4109 -DE/DX = 0.0 ! ! D9 D(3,1,9,10) 0.6497 -DE/DX = 0.0 ! ! D10 D(3,1,9,11) -179.4261 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) -54.6493 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) -171.9601 -DE/DX = 0.0 ! ! D13 D(1,3,6,12) 67.7064 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) -175.8719 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) 66.8173 -DE/DX = 0.0 ! ! D16 D(4,3,6,12) -53.5162 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) 67.0517 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) -50.2591 -DE/DX = 0.0 ! ! D19 D(5,3,6,12) -170.5926 -DE/DX = 0.0 ! ! D20 D(3,6,12,13) 62.4735 -DE/DX = 0.0 ! ! D21 D(3,6,12,14) -117.1947 -DE/DX = 0.0 ! ! D22 D(7,6,12,13) -175.8019 -DE/DX = 0.0 ! ! D23 D(7,6,12,14) 4.5299 -DE/DX = 0.0 ! ! D24 D(8,6,12,13) -57.5017 -DE/DX = 0.0 ! ! D25 D(8,6,12,14) 122.8301 -DE/DX = 0.0 ! ! D26 D(6,12,14,15) -0.3294 -DE/DX = 0.0 ! ! D27 D(6,12,14,16) 179.8529 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9841 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1981 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.920120 0.890489 -1.401768 2 1 0 -3.091243 1.549398 -1.587728 3 6 0 -4.625463 1.088546 -0.083206 4 1 0 -5.058920 2.084826 -0.044852 5 1 0 -5.437078 0.375362 0.008831 6 6 0 -3.656411 0.922159 1.119273 7 1 0 -3.164075 -0.040618 1.049277 8 1 0 -4.240377 0.932425 2.035682 9 6 0 -4.244293 -0.023819 -2.291488 10 1 0 -5.063009 -0.702839 -2.137108 11 1 0 -3.705144 -0.131648 -3.213475 12 6 0 -2.633287 2.030298 1.174140 13 1 0 -3.033966 3.020175 1.315855 14 6 0 -1.332577 1.864337 1.057095 15 1 0 -0.896649 0.892686 0.914510 16 1 0 -0.649802 2.691455 1.101738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075072 0.000000 3 C 1.508423 2.197681 0.000000 4 H 2.136476 2.557128 1.087167 0.000000 5 H 2.134551 3.070880 1.084353 1.751615 0.000000 6 C 2.534993 2.835612 1.553288 2.161947 2.168604 7 H 2.728770 3.080139 2.166376 3.050422 2.534188 8 H 3.452592 3.851009 2.159249 2.515286 2.418788 9 C 1.316301 2.073599 2.501830 3.187064 2.621746 10 H 2.094186 3.043394 2.760256 3.485488 2.430534 11 H 2.091235 2.417818 3.483453 4.097029 3.693225 12 C 3.096838 2.840582 2.537042 2.715255 3.458034 13 H 3.564591 3.255344 2.867303 2.612822 3.805035 14 C 3.699969 3.191737 3.570048 3.892112 4.490305 15 H 3.808743 3.392449 3.864952 4.434645 4.658688 16 H 4.495108 3.807644 4.447392 4.595975 5.429249 6 7 8 9 10 6 C 0.000000 7 H 1.083620 0.000000 8 H 1.086706 1.754490 0.000000 9 C 3.588003 3.511106 4.431571 0.000000 10 H 3.901685 3.767962 4.556642 1.074801 0.000000 11 H 4.459326 4.297918 5.382600 1.073485 1.824452 12 C 1.509227 2.141500 2.128455 4.338815 4.933351 13 H 2.197215 3.075134 2.516402 4.872752 5.468162 14 C 2.508340 2.642594 3.206462 4.822471 5.541611 15 H 2.767505 2.455696 3.526915 4.724946 5.405241 16 H 3.488611 3.713293 4.105931 5.639774 6.441098 11 12 13 14 15 11 H 0.000000 12 C 5.007400 0.000000 13 H 5.558714 1.077257 0.000000 14 C 5.277386 1.316469 2.073076 0.000000 15 H 5.096780 2.092243 3.042271 1.074462 0.000000 16 H 5.993837 2.092028 2.416224 1.073451 1.825255 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 -1.352514 -0.402137 -0.317171 2 1 0 -0.772748 -1.174266 -0.789895 3 6 0 -0.702767 0.958082 -0.262641 4 1 0 -0.535784 1.325797 -1.272014 5 1 0 -1.362661 1.659562 0.235643 6 6 0 0.659636 0.916354 0.482222 7 1 0 0.515199 0.482623 1.464693 8 1 0 1.009946 1.936311 0.616016 9 6 0 -2.537861 -0.683407 0.181314 10 1 0 -3.142842 0.061503 0.665364 11 1 0 -2.954723 -1.671073 0.125537 12 6 0 1.697132 0.135602 -0.287059 13 1 0 1.955961 0.539906 -1.251439 14 6 0 2.275855 -0.969784 0.132812 15 1 0 2.043101 -1.402654 1.088279 16 1 0 3.007666 -1.485971 -0.459050 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080007 1.9301783 1.6595839 ********************************************************************** 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 -11.16830 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04994 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76629 -0.74785 -0.65285 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54804 -0.52247 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46479 -0.36991 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30100 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33292 0.35807 0.36383 0.37592 Alpha virt. eigenvalues -- 0.38116 0.38941 0.43550 0.50526 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86678 0.87429 0.94276 Alpha virt. eigenvalues -- 0.95010 0.96971 1.01303 1.02700 1.04080 Alpha virt. eigenvalues -- 1.08677 1.10364 1.11573 1.11996 1.14073 Alpha virt. eigenvalues -- 1.17224 1.19479 1.29577 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40007 1.40320 1.43620 Alpha virt. eigenvalues -- 1.44694 1.53743 1.59661 1.63879 1.66028 Alpha virt. eigenvalues -- 1.73923 1.77063 2.01321 2.08155 2.33009 Alpha virt. eigenvalues -- 2.48422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.290726 0.394985 0.265652 -0.048365 -0.050614 -0.090468 2 H 0.394985 0.441876 -0.039533 -0.000048 0.002173 -0.001727 3 C 0.265652 -0.039533 5.462640 0.383744 0.393966 0.248858 4 H -0.048365 -0.000048 0.383744 0.514251 -0.023279 -0.048720 5 H -0.050614 0.002173 0.393966 -0.023279 0.491675 -0.037512 6 C -0.090468 -0.001727 0.248858 -0.048720 -0.037512 5.455974 7 H -0.000314 0.000339 -0.041349 0.003158 -0.000743 0.388730 8 H 0.004085 0.000020 -0.044837 -0.000456 -0.002193 0.386857 9 C 0.544567 -0.038969 -0.080365 0.000665 0.001973 0.000539 10 H -0.054822 0.002189 -0.001840 0.000083 0.002396 0.000012 11 H -0.051774 -0.001941 0.002671 -0.000066 0.000058 -0.000070 12 C -0.000164 0.004260 -0.091485 -0.001455 0.003526 0.270155 13 H 0.000154 0.000078 0.000038 0.001979 -0.000037 -0.040629 14 C 0.000109 0.001675 0.000615 0.000181 -0.000048 -0.078906 15 H 0.000067 0.000050 0.000001 0.000006 0.000000 -0.001786 16 H 0.000002 0.000035 -0.000071 0.000000 0.000001 0.002579 7 8 9 10 11 12 1 C -0.000314 0.004085 0.544567 -0.054822 -0.051774 -0.000164 2 H 0.000339 0.000020 -0.038969 0.002189 -0.001941 0.004260 3 C -0.041349 -0.044837 -0.080365 -0.001840 0.002671 -0.091485 4 H 0.003158 -0.000456 0.000665 0.000083 -0.000066 -0.001455 5 H -0.000743 -0.002193 0.001973 0.002396 0.000058 0.003526 6 C 0.388730 0.386857 0.000539 0.000012 -0.000070 0.270155 7 H 0.489408 -0.021915 0.000863 0.000046 -0.000011 -0.048850 8 H -0.021915 0.503813 -0.000026 -0.000001 0.000001 -0.048691 9 C 0.000863 -0.000026 5.195735 0.399799 0.396779 0.000198 10 H 0.000046 -0.000001 0.399799 0.472545 -0.021971 -0.000001 11 H -0.000011 0.000001 0.396779 -0.021971 0.467841 0.000001 12 C -0.048850 -0.048691 0.000198 -0.000001 0.000001 5.288902 13 H 0.002209 -0.000655 0.000000 0.000000 0.000000 0.397758 14 C 0.001849 0.001061 0.000054 0.000000 0.000000 0.541970 15 H 0.002247 0.000055 0.000004 0.000000 0.000000 -0.054380 16 H 0.000054 -0.000063 0.000000 0.000000 0.000000 -0.051578 13 14 15 16 1 C 0.000154 0.000109 0.000067 0.000002 2 H 0.000078 0.001675 0.000050 0.000035 3 C 0.000038 0.000615 0.000001 -0.000071 4 H 0.001979 0.000181 0.000006 0.000000 5 H -0.000037 -0.000048 0.000000 0.000001 6 C -0.040629 -0.078906 -0.001786 0.002579 7 H 0.002209 0.001849 0.002247 0.000054 8 H -0.000655 0.001061 0.000055 -0.000063 9 C 0.000000 0.000054 0.000004 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.397758 0.541970 -0.054380 -0.051578 13 H 0.460400 -0.041058 0.002299 -0.002096 14 C -0.041058 5.195661 0.399409 0.395995 15 H 0.002299 0.399409 0.464953 -0.021369 16 H -0.002096 0.395995 -0.021369 0.466342 Mulliken charges: 1 1 C -0.203826 2 H 0.234537 3 C -0.458705 4 H 0.218323 5 H 0.218662 6 C -0.453886 7 H 0.224278 8 H 0.222947 9 C -0.421817 10 H 0.201566 11 H 0.208481 12 C -0.210166 13 H 0.219561 14 C -0.418568 15 H 0.208445 16 H 0.210168 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030711 3 C -0.021720 6 C -0.006662 9 C -0.011770 12 C 0.009396 14 C 0.000045 Electronic spatial extent (au): = 772.0317 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1588 Y= 0.2968 Z= -0.0514 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0497 YY= -37.4368 ZZ= -39.2202 XY= -0.8896 XZ= -2.1026 YZ= -0.1642 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1475 YY= 1.4655 ZZ= -0.3180 XY= -0.8896 XZ= -2.1026 YZ= -0.1642 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7480 YYY= -0.4744 ZZZ= -0.0851 XYY= -0.1302 XXY= -4.9237 XXZ= 1.0502 XZZ= 4.0050 YZZ= 0.8159 YYZ= 0.1344 XYZ= -1.8091 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8358 YYYY= -212.8843 ZZZZ= -90.0043 XXXY= -11.2196 XXXZ= -30.3017 YYYX= 2.8065 YYYZ= 1.4199 ZZZX= -2.5825 ZZZY= -2.9714 XXYY= -148.5297 XXZZ= -145.8801 YYZZ= -50.9579 XXYZ= 1.2975 YYXZ= 0.0195 ZZXY= -3.3512 N-N= 2.176648898594D+02 E-N=-9.735466231136D+02 KE= 2.312811561634D+02 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RHF|3-21G|C6H10|PW1413|01-Feb-2016 |0||# opt hf/3-21g geom=connectivity||gauche_1||0,1|C,-3.9201200665,0. 8904893191,-1.4017680445|H,-3.0912430822,1.54939807,-1.5877281937|C,-4 .6254634048,1.0885455786,-0.083206421|H,-5.0589202502,2.0848264321,-0. 0448519913|H,-5.4370780869,0.3753617943,0.008831134|C,-3.6564106098,0. 9221587575,1.11927261|H,-3.1640752131,-0.0406183215,1.0492772127|H,-4. 2403774847,0.9324249713,2.0356823316|C,-4.2442926751,-0.0238186242,-2. 2914879287|H,-5.0630091471,-0.7028385793,-2.1371078534|H,-3.705144035, -0.1316479123,-3.2134754182|C,-2.6332872559,2.0302983266,1.1741399312| H,-3.0339662317,3.0201748199,1.3158554246|C,-1.3325766525,1.8643371948 ,1.0570950014|H,-0.8966489152,0.8926862058,0.9145095037|H,-0.649802369 3,2.6914549875,1.1017376916||Version=EM64W-G09RevD.01|State=1-A|HF=-23 1.6926612|RMSD=4.874e-009|RMSF=7.018e-006|Dipole=-0.0625683,0.0425834, 0.110538|Quadrupole=0.6363988,0.7791623,-1.4155612,0.6493833,-1.251860 3,0.6200793|PG=C01 [X(C6H10)]||@ A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 01 15:33:06 2016.