Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6052. 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 26-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition S tates and Reactivity\gauche3.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- gauche3 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.55939 0.49094 -0.56776 H -3.13718 -0.42773 -0.91805 H -3.10836 1.0084 0.25302 C -4.6654 0.99907 -1.16368 H -5.11644 0.4816 -1.98447 C -5.27307 2.32125 -0.65954 H -6.32947 2.31599 -0.82956 H -5.08092 2.42561 0.38788 C -4.6369 3.5008 -1.41818 H -5.05911 4.41946 -1.06789 H -3.58051 3.50606 -1.24815 C -4.91346 3.3506 -2.92567 H -5.79369 3.78282 -3.35379 C -4.04199 2.67099 -3.71005 H -3.16176 2.23877 -3.28193 H -4.23415 2.56663 -4.75747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -0.0001 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.9999 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.9999 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -0.0001 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -150.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 30.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.0002 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9998 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 -3.559395 0.490935 -0.567764 2 1 0 -3.137182 -0.427727 -0.918046 3 1 0 -3.108357 1.008402 0.253024 4 6 0 -4.665403 0.999066 -1.163681 5 1 0 -5.116439 0.481600 -1.984470 6 6 0 -5.273075 2.321251 -0.659535 7 1 0 -6.329466 2.315991 -0.829563 8 1 0 -5.080916 2.425612 0.387883 9 6 0 -4.636897 3.500803 -1.418175 10 1 0 -5.059111 4.419463 -1.067892 11 1 0 -3.580505 3.506062 -1.248147 12 6 0 -4.913461 3.350600 -2.925674 13 1 0 -5.793689 3.782824 -3.353788 14 6 0 -4.041992 2.670993 -3.710048 15 1 0 -3.161762 2.238772 -3.281934 16 1 0 -4.234151 2.566630 -4.757465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 3.327561 4.210284 3.641061 2.148263 2.483995 8 H 2.640315 3.691218 2.432624 2.148263 3.067328 9 C 3.308098 4.234692 3.367700 2.514809 3.109057 10 H 4.234691 5.216466 4.145552 3.444314 4.043534 11 H 3.091012 3.972430 2.952075 2.732978 3.471114 12 C 3.946000 4.632655 4.341476 2.948875 3.026256 13 H 4.857008 5.542437 5.283703 3.717379 3.637551 14 C 3.854802 4.268023 4.397934 3.109335 2.987557 15 H 3.252655 3.563536 3.743340 2.878333 2.931182 16 H 4.724129 4.991057 5.366609 3.944429 3.579844 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 3.109057 2.968226 4.043534 2.272510 2.483995 14 C 3.308098 3.695370 4.234691 2.509019 3.327561 15 H 3.367702 4.006798 4.145554 2.691159 3.641061 16 H 4.234690 4.458876 5.216464 3.490808 4.210285 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 2.432624 2.105120 3.052261 1.070000 0.000000 16 H 3.691219 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 -2.145066 -0.732650 0.320020 2 1 0 -2.574003 -1.702338 0.176426 3 1 0 -2.451451 -0.129541 1.149048 4 6 0 -1.213750 -0.268362 -0.548113 5 1 0 -0.907364 -0.871472 -1.377141 6 6 0 -0.596404 1.127264 -0.341448 7 1 0 -0.327263 1.542274 -1.290253 8 1 0 -1.309394 1.765277 0.137597 9 6 0 0.659756 1.007325 0.541320 10 1 0 1.088691 1.977013 0.684912 11 1 0 0.390615 0.592315 1.490124 12 6 0 1.685929 0.089064 -0.148147 13 1 0 2.412635 0.504405 -0.814698 14 6 0 1.668558 -1.245053 0.089337 15 1 0 0.941853 -1.660393 0.755890 16 1 0 2.381547 -1.883066 -0.389710 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4511601 2.5484458 1.9996011 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 221.8991528056 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.681011991 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 0.88805 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 5.235909 0.394703 0.400246 0.522071 -0.039086 -0.090657 2 H 0.394703 0.464131 -0.019109 -0.050384 -0.001279 0.002511 3 H 0.400246 -0.019109 0.467366 -0.054514 0.001931 -0.001907 4 C 0.522071 -0.050384 -0.054514 5.305978 0.399025 0.280445 5 H -0.039086 -0.001279 0.001931 0.399025 0.432612 -0.030219 6 C -0.090657 0.002511 -0.001907 0.280445 -0.030219 5.463028 7 H 0.002782 -0.000055 0.000058 -0.043151 -0.001119 0.386110 8 H -0.000216 0.000044 0.001579 -0.044402 0.001646 0.391448 9 C 0.000895 -0.000049 0.000201 -0.097587 0.000554 0.236508 10 H -0.000042 0.000001 -0.000005 0.004474 -0.000025 -0.043271 11 H 0.002390 -0.000022 0.000373 -0.001990 0.000099 -0.044394 12 C -0.000026 -0.000005 -0.000007 -0.007230 0.001866 -0.098916 13 H -0.000001 0.000000 0.000000 0.000030 0.000009 0.001028 14 C -0.000809 0.000004 -0.000004 -0.004584 0.000985 0.000027 15 H 0.001705 0.000034 0.000009 0.002862 -0.000099 -0.000060 16 H 0.000013 0.000000 0.000000 0.000096 0.000019 -0.000069 7 8 9 10 11 12 1 C 0.002782 -0.000216 0.000895 -0.000042 0.002390 -0.000026 2 H -0.000055 0.000044 -0.000049 0.000001 -0.000022 -0.000005 3 H 0.000058 0.001579 0.000201 -0.000005 0.000373 -0.000007 4 C -0.043151 -0.044402 -0.097587 0.004474 -0.001990 -0.007230 5 H -0.001119 0.001646 0.000554 -0.000025 0.000099 0.001866 6 C 0.386110 0.391448 0.236508 -0.043271 -0.044394 -0.098916 7 H 0.499938 -0.021795 -0.044948 -0.001048 0.003107 -0.000809 8 H -0.021795 0.486072 -0.041278 -0.001256 -0.001189 0.004156 9 C -0.044948 -0.041278 5.451517 0.384242 0.393328 0.281819 10 H -0.001048 -0.001256 0.384242 0.502356 -0.021672 -0.042073 11 H 0.003107 -0.001189 0.393328 -0.021672 0.479994 -0.044339 12 C -0.000809 0.004156 0.281819 -0.042073 -0.044339 5.317185 13 H 0.000451 -0.000035 -0.030747 -0.001476 0.001596 0.400628 14 C 0.000390 -0.000049 -0.089498 0.002723 -0.000423 0.526300 15 H 0.000026 0.000004 -0.002345 0.000088 0.001612 -0.052057 16 H 0.000002 0.000001 0.002529 -0.000053 0.000055 -0.051435 13 14 15 16 1 C -0.000001 -0.000809 0.001705 0.000013 2 H 0.000000 0.000004 0.000034 0.000000 3 H 0.000000 -0.000004 0.000009 0.000000 4 C 0.000030 -0.004584 0.002862 0.000096 5 H 0.000009 0.000985 -0.000099 0.000019 6 C 0.001028 0.000027 -0.000060 -0.000069 7 H 0.000451 0.000390 0.000026 0.000002 8 H -0.000035 -0.000049 0.000004 0.000001 9 C -0.030747 -0.089498 -0.002345 0.002529 10 H -0.001476 0.002723 0.000088 -0.000053 11 H 0.001596 -0.000423 0.001612 0.000055 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 -0.429876 2 H 0.209473 3 H 0.203783 4 C -0.211139 5 H 0.233080 6 C -0.451613 7 H 0.220061 8 H 0.225271 9 C -0.445141 10 H 0.217038 11 H 0.231472 12 C -0.235057 13 H 0.221652 14 C -0.416581 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 -0.016621 4 C 0.021940 6 C -0.006281 9 C 0.003369 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= 0.6916 YYZ= -0.5665 XYZ= -0.7383 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -584.9816 YYYY= -257.5995 ZZZZ= -101.8088 XXXY= 5.1991 XXXZ= -29.5842 YYYX= 1.8792 YYYZ= 2.0999 ZZZX= -4.1640 ZZZY= 0.4405 XXYY= -125.6386 XXZZ= -113.4497 YYZZ= -61.3226 XXYZ= 3.8290 YYXZ= -1.9268 ZZXY= 0.8367 N-N= 2.218991528056D+02 E-N=-9.819917233317D+02 KE= 2.311360657554D+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 -0.044258526 0.014907515 -0.027386973 2 1 0.005058318 -0.001074106 0.002573040 3 1 0.004037107 -0.002646033 0.002797898 4 6 0.035762925 -0.008415340 0.039858796 5 1 -0.002128054 0.002555576 -0.001146634 6 6 0.011235495 -0.016414422 -0.016891829 7 1 -0.010584481 0.001008562 0.000714276 8 1 0.000034706 -0.000395433 0.009852404 9 6 -0.016463292 -0.004639487 -0.022940855 10 1 -0.002106143 0.010155673 0.004521879 11 1 0.007931859 0.000692937 0.001736821 12 6 0.046759393 -0.022125387 -0.013580661 13 1 -0.003966125 0.001307498 0.002362000 14 6 -0.036849938 0.029758189 0.024228313 15 1 0.002411146 -0.001061788 -0.003956915 16 1 0.003125610 -0.003613953 -0.002741559 ------------------------------------------------------------------- Cartesian Forces: Max 0.046759393 RMS 0.016843896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042860565 RMS 0.009414247 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=-1.78933654D-02 EMin= 2.36824066D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.17623203 RMS(Int)= 0.00563318 Iteration 2 RMS(Cart)= 0.00994660 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 0.00208 0.00000 0.00532 0.00532 2.02733 R2 2.02201 0.00257 0.00000 0.00658 0.00658 2.02859 R3 2.56096 -0.04257 0.00000 -0.07641 -0.07641 2.48455 R4 2.02201 0.00054 0.00000 0.00139 0.00139 2.02339 R5 2.91018 -0.01064 0.00000 -0.03512 -0.03512 2.87506 R6 2.02201 0.01033 0.00000 0.02648 0.02648 2.04848 R7 2.02201 0.00961 0.00000 0.02463 0.02463 2.04664 R8 2.91018 0.01348 0.00000 0.04447 0.04447 2.95465 R9 2.02201 0.01103 0.00000 0.02827 0.02827 2.05028 R10 2.02201 0.00811 0.00000 0.02079 0.02079 2.04279 R11 2.91018 -0.00866 0.00000 -0.02856 -0.02856 2.88162 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 -0.00689 0.00000 -0.03875 -0.03875 2.05564 A2 2.09440 0.00390 0.00000 0.02194 0.02194 2.11634 A3 2.09440 0.00299 0.00000 0.01681 0.01681 2.11120 A4 2.09440 -0.00236 0.00000 -0.00506 -0.00508 2.08932 A5 2.09440 0.01155 0.00000 0.04857 0.04856 2.14295 A6 2.09440 -0.00920 0.00000 -0.04350 -0.04352 2.05088 A7 1.91063 -0.00232 0.00000 0.00721 0.00653 1.91717 A8 1.91063 -0.00696 0.00000 -0.03719 -0.03736 1.87327 A9 1.91063 0.01578 0.00000 0.07483 0.07441 1.98505 A10 1.91063 0.00079 0.00000 -0.02460 -0.02498 1.88566 A11 1.91063 -0.00506 0.00000 -0.01516 -0.01623 1.89440 A12 1.91063 -0.00222 0.00000 -0.00509 -0.00469 1.90594 A13 1.91063 -0.00529 0.00000 -0.03067 -0.03021 1.88042 A14 1.91063 -0.00281 0.00000 0.00308 0.00176 1.91239 A15 1.91063 0.01586 0.00000 0.07452 0.07402 1.98465 A16 1.91063 0.00112 0.00000 -0.02103 -0.02139 1.88924 A17 1.91063 -0.00515 0.00000 -0.02739 -0.02678 1.88385 A18 1.91063 -0.00372 0.00000 0.00149 0.00005 1.91068 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 0.00000 0.00050 0.00000 0.00960 0.00954 0.00954 D2 3.14159 0.00078 0.00000 0.01912 0.01918 -3.12242 D3 3.14159 0.00056 0.00000 0.01091 0.01085 -3.13074 D4 0.00000 0.00084 0.00000 0.02043 0.02049 0.02049 D5 -2.61799 0.00279 0.00000 0.05542 0.05575 -2.56225 D6 -0.52360 -0.00193 0.00000 0.00693 0.00735 -0.51625 D7 1.57080 0.00075 0.00000 0.02375 0.02311 1.59391 D8 0.52360 0.00308 0.00000 0.06494 0.06519 0.58879 D9 2.61799 -0.00165 0.00000 0.01645 0.01679 2.63478 D10 -1.57080 0.00103 0.00000 0.03327 0.03255 -1.53824 D11 3.14159 0.00349 0.00000 0.07328 0.07296 -3.06863 D12 -1.04720 -0.00011 0.00000 0.03063 0.03031 -1.01689 D13 1.04720 0.00332 0.00000 0.07998 0.08025 1.12745 D14 1.04720 -0.00024 0.00000 0.02791 0.02775 1.07495 D15 3.14159 -0.00383 0.00000 -0.01474 -0.01489 3.12670 D16 -1.04720 -0.00040 0.00000 0.03461 0.03504 -1.01216 D17 -1.04720 0.00326 0.00000 0.07044 0.07032 -0.97688 D18 1.04720 -0.00033 0.00000 0.02779 0.02767 1.07487 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 -0.52360 -0.00282 0.00000 -0.08417 -0.08404 -0.60764 D23 2.61799 -0.00309 0.00000 -0.09331 -0.09310 2.52490 D24 -2.61799 0.00125 0.00000 -0.04256 -0.04241 -2.66040 D25 0.52360 0.00097 0.00000 -0.05169 -0.05146 0.47214 D26 0.00000 -0.00075 0.00000 -0.01518 -0.01512 -0.01512 D27 3.14159 -0.00075 0.00000 -0.01519 -0.01513 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 0.532990 0.001800 NO RMS Displacement 0.171234 0.001200 NO Predicted change in Energy=-1.011275D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.611937 0.399589 -0.391223 2 1 0 -3.204742 -0.553471 -0.668356 3 1 0 -3.150534 0.922626 0.424808 4 6 0 -4.642497 0.912029 -1.026804 5 1 0 -5.093488 0.368436 -1.831530 6 6 0 -5.232348 2.270650 -0.679044 7 1 0 -6.303267 2.260727 -0.846719 8 1 0 -5.059766 2.436484 0.377214 9 6 0 -4.612570 3.452868 -1.493215 10 1 0 -5.045156 4.374725 -1.118802 11 1 0 -3.545162 3.487452 -1.325869 12 6 0 -4.890205 3.378106 -2.990750 13 1 0 -5.824799 3.783345 -3.330589 14 6 0 -4.058188 2.863443 -3.868683 15 1 0 -3.109006 2.471631 -3.563980 16 1 0 -4.308136 2.822639 -4.911734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072815 0.000000 3 H 1.073483 1.837609 0.000000 4 C 1.314767 2.084062 2.081644 0.000000 5 H 2.066506 2.402134 3.028738 1.070733 0.000000 6 C 2.491875 3.476630 2.714702 1.521418 2.228436 7 H 3.303721 4.189556 3.653358 2.146992 2.452384 8 H 2.614507 3.670717 2.437047 2.114083 3.025973 9 C 3.396787 4.325866 3.495495 2.583466 3.139978 10 H 4.287796 5.279881 4.229576 3.487243 4.069481 11 H 3.226905 4.108194 3.130324 2.815383 3.518702 12 C 4.154886 4.867401 4.552128 3.162274 3.231599 13 H 4.998643 5.723648 5.425717 3.866486 3.800473 14 C 4.285142 4.758757 4.798403 3.496528 3.383327 15 H 3.822654 4.188681 4.279202 3.349808 3.370902 16 H 5.175991 5.533702 5.781761 4.342223 4.015912 6 7 8 9 10 6 C 0.000000 7 H 1.084011 0.000000 8 H 1.083036 1.753624 0.000000 9 C 1.563535 2.167398 2.175207 0.000000 10 H 2.157675 2.475048 2.448480 1.084960 0.000000 11 H 2.178437 3.056400 2.509790 1.080999 1.755025 12 C 2.586022 2.800384 3.501226 1.524887 2.126370 13 H 3.109652 2.952441 4.018347 2.225906 2.418590 14 C 3.450196 3.812599 4.383274 2.509503 3.289365 15 H 3.587734 4.198964 4.397694 2.740730 3.653675 16 H 4.367439 4.562964 5.356028 3.489432 4.163953 11 12 13 14 15 11 H 0.000000 12 C 2.143111 0.000000 13 H 3.050115 1.073859 0.000000 14 C 2.668049 1.314494 2.063171 0.000000 15 H 2.496251 2.079173 3.024995 1.071125 0.000000 16 H 3.725927 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 -2.287483 -0.744227 0.306574 2 1 0 -2.751575 -1.698609 0.149393 3 1 0 -2.600129 -0.170007 1.157979 4 6 0 -1.367273 -0.289519 -0.515051 5 1 0 -1.077688 -0.874665 -1.363705 6 6 0 -0.669449 1.047087 -0.311975 7 1 0 -0.437554 1.490975 -1.273364 8 1 0 -1.365679 1.700055 0.199750 9 6 0 0.649933 0.948025 0.521125 10 1 0 1.023680 1.955715 0.669487 11 1 0 0.434891 0.520658 1.490493 12 6 0 1.746094 0.136198 -0.160526 13 1 0 2.365170 0.656292 -0.867224 14 6 0 1.973330 -1.136934 0.074837 15 1 0 1.387732 -1.677770 0.790293 16 1 0 2.750232 -1.666423 -0.443004 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9692209 2.1837269 1.8079046 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 218.8769754513 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\gauche3.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689122771 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 -0.001122679 -0.001123790 -0.001171155 2 1 0.001676282 -0.000136854 0.001949278 3 1 0.002406518 -0.001637785 0.001131869 4 6 -0.000641250 0.007701006 -0.000466131 5 1 -0.001050291 0.000708142 -0.003380403 6 6 0.001231683 -0.003705971 -0.004320658 7 1 -0.000663285 -0.000076840 0.000780487 8 1 -0.001008379 0.004489321 0.000525998 9 6 -0.004866834 -0.000936053 -0.005583285 10 1 0.001710091 0.000632084 0.002089561 11 1 0.001152663 -0.001468081 0.001482052 12 6 0.001069169 -0.002028572 0.007743799 13 1 -0.003109942 -0.000912024 0.001909170 14 6 -0.001525318 0.001091993 -0.000142732 15 1 0.002297681 -0.001930889 -0.001990081 16 1 0.002443891 -0.000665687 -0.000557768 ------------------------------------------------------------------- Cartesian Forces: Max 0.007743799 RMS 0.002587546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007893970 RMS 0.002649251 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=-3.01294174D-03 EMin= 2.35427297D-03 Quartic linear search produced a step of -0.05626. Iteration 1 RMS(Cart)= 0.09110733 RMS(Int)= 0.00454729 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 2.02733 0.00025 -0.00030 0.00139 0.00109 2.02842 R2 2.02859 0.00110 -0.00037 0.00365 0.00328 2.03187 R3 2.48455 0.00437 0.00430 -0.00345 0.00085 2.48540 R4 2.02339 0.00262 -0.00008 0.00668 0.00661 2.03000 R5 2.87506 -0.00399 0.00198 -0.01786 -0.01588 2.85918 R6 2.04848 0.00054 -0.00149 0.00511 0.00362 2.05211 R7 2.04664 0.00104 -0.00139 0.00609 0.00471 2.05135 R8 2.95465 -0.00761 -0.00250 -0.01813 -0.02063 2.93402 R9 2.05028 0.00058 -0.00159 0.00547 0.00388 2.05415 R10 2.04279 0.00132 -0.00117 0.00624 0.00507 2.04786 R11 2.88162 -0.00683 0.00161 -0.02609 -0.02448 2.85714 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 2.05564 -0.00370 0.00218 -0.02660 -0.02442 2.03122 A2 2.11634 0.00147 -0.00123 0.01148 0.01024 2.12658 A3 2.11120 0.00223 -0.00095 0.01511 0.01416 2.12536 A4 2.08932 -0.00005 0.00029 0.00157 0.00181 2.09112 A5 2.14295 0.00347 -0.00273 0.02137 0.01859 2.16154 A6 2.05088 -0.00342 0.00245 -0.02308 -0.02067 2.03021 A7 1.91717 0.00188 -0.00037 0.00332 0.00271 1.91988 A8 1.87327 0.00572 0.00210 0.03778 0.03984 1.91311 A9 1.98505 -0.00789 -0.00419 -0.02273 -0.02688 1.95817 A10 1.88566 -0.00142 0.00141 -0.00710 -0.00589 1.87976 A11 1.89440 0.00236 0.00091 -0.00248 -0.00160 1.89279 A12 1.90594 -0.00043 0.00026 -0.00815 -0.00764 1.89830 A13 1.88042 0.00152 0.00170 0.00295 0.00484 1.88527 A14 1.91239 0.00082 -0.00010 -0.00984 -0.00991 1.90248 A15 1.98465 -0.00767 -0.00416 -0.02254 -0.02669 1.95796 A16 1.88924 -0.00128 0.00120 -0.00411 -0.00305 1.88619 A17 1.88385 0.00371 0.00151 0.02471 0.02618 1.91003 A18 1.91068 0.00311 0.00000 0.00986 0.00957 1.92025 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 0.00954 -0.00038 -0.00054 -0.01465 -0.01524 -0.00570 D2 -3.12242 -0.00009 -0.00108 0.00416 0.00314 -3.11928 D3 -3.13074 -0.00017 -0.00061 -0.00794 -0.00861 -3.13935 D4 0.02049 0.00012 -0.00115 0.01087 0.00977 0.03026 D5 -2.56225 -0.00057 -0.00314 0.11807 0.11487 -2.44738 D6 -0.51625 0.00198 -0.00041 0.13279 0.13261 -0.38364 D7 1.59391 0.00049 -0.00130 0.13469 0.13333 1.72724 D8 0.58879 -0.00030 -0.00367 0.13636 0.13255 0.72134 D9 2.63478 0.00226 -0.00094 0.15108 0.15030 2.78508 D10 -1.53824 0.00076 -0.00183 0.15298 0.15101 -1.38723 D11 -3.06863 -0.00052 -0.00410 0.01851 0.01445 -3.05418 D12 -1.01689 -0.00073 -0.00171 0.00991 0.00813 -1.00875 D13 1.12745 -0.00149 -0.00451 -0.00060 -0.00504 1.12241 D14 1.07495 0.00069 -0.00156 0.03151 0.02992 1.10487 D15 3.12670 0.00048 0.00084 0.02290 0.02361 -3.13288 D16 -1.01216 -0.00028 -0.00197 0.01239 0.01044 -1.00172 D17 -0.97688 0.00130 -0.00396 0.04598 0.04208 -0.93480 D18 1.07487 0.00109 -0.00156 0.03738 0.03576 1.11064 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 -0.60764 -0.00010 0.00473 -0.14078 -0.13579 -0.74343 D23 2.52490 0.00047 0.00524 -0.10865 -0.10336 2.42153 D24 -2.66040 -0.00239 0.00239 -0.15534 -0.15299 -2.81339 D25 0.47214 -0.00183 0.00290 -0.12321 -0.12056 0.35157 D26 -0.01512 0.00017 0.00085 -0.00519 -0.00450 -0.01962 D27 3.12646 0.00015 0.00085 -0.00594 -0.00524 3.12122 D28 3.11721 0.00073 0.00137 0.02750 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 0.315636 0.001800 NO RMS Displacement 0.091678 0.001200 NO Predicted change in Energy=-1.963898D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.652854 0.366377 -0.355136 2 1 0 -3.236098 -0.575646 -0.656929 3 1 0 -3.253132 0.799487 0.544161 4 6 0 -4.606874 0.955290 -1.042757 5 1 0 -4.984522 0.493277 -1.936007 6 6 0 -5.207068 2.294562 -0.674888 7 1 0 -6.280092 2.278939 -0.841061 8 1 0 -5.039142 2.491911 0.379258 9 6 0 -4.598364 3.457664 -1.503919 10 1 0 -5.008622 4.390621 -1.125930 11 1 0 -3.525616 3.475970 -1.351466 12 6 0 -4.909653 3.331843 -2.978100 13 1 0 -5.906312 3.616317 -3.268939 14 6 0 -4.068460 2.885993 -3.885152 15 1 0 -3.068196 2.589400 -3.629950 16 1 0 -4.346796 2.799272 -4.918459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073392 0.000000 3 H 1.075220 1.825897 0.000000 4 C 1.315217 2.090850 2.091699 0.000000 5 H 2.070892 2.415703 3.040183 1.074229 0.000000 6 C 2.497143 3.481830 2.745760 1.513013 2.210107 7 H 3.285787 4.177135 3.642816 2.142985 2.462924 8 H 2.641784 3.706016 2.466034 2.137799 3.059080 9 C 3.430707 4.340593 3.615271 2.544527 3.020498 10 H 4.315874 5.293921 4.332111 3.459742 3.980715 11 H 3.267787 4.120897 3.291081 2.760117 3.371431 12 C 4.153731 4.843253 4.643621 3.079811 3.024735 13 H 4.912274 5.614730 5.432645 3.704793 3.518492 14 C 4.356857 4.805954 4.963576 3.478033 3.219227 15 H 4.001008 4.345637 4.545459 3.425115 3.306884 16 H 5.217705 5.548365 5.919076 4.299881 3.823523 6 7 8 9 10 6 C 0.000000 7 H 1.085928 0.000000 8 H 1.085527 1.753423 0.000000 9 C 1.552616 2.158004 2.161786 0.000000 10 H 2.153202 2.481328 2.423143 1.087012 0.000000 11 H 2.163507 3.046397 2.500907 1.083681 1.756917 12 C 2.543461 2.748390 3.463251 1.511934 2.135729 13 H 2.994174 2.796942 3.914794 2.202543 2.449057 14 C 3.457168 3.811341 4.391209 2.505570 3.280414 15 H 3.659794 4.265040 4.468543 2.759585 3.644141 16 H 4.359208 4.542418 5.351600 3.486525 4.165775 11 12 13 14 15 11 H 0.000000 12 C 2.140624 0.000000 13 H 3.060084 1.076495 0.000000 14 C 2.657502 1.314965 2.071423 0.000000 15 H 2.487313 2.089760 3.039703 1.074069 0.000000 16 H 3.722324 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 -2.326198 -0.741576 0.265418 2 1 0 -2.755119 -1.716021 0.128837 3 1 0 -2.763827 -0.130442 1.034244 4 6 0 -1.325324 -0.314238 -0.473115 5 1 0 -0.913357 -0.950676 -1.234166 6 6 0 -0.668656 1.037998 -0.301497 7 1 0 -0.440593 1.466136 -1.273054 8 1 0 -1.351611 1.713115 0.204626 9 6 0 0.647020 0.951281 0.518315 10 1 0 1.012011 1.962916 0.676341 11 1 0 0.431057 0.516648 1.487242 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): 6.0956850 2.1802589 1.8050174 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 219.4876759583 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\gauche3.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691276259 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 0.000317483 -0.001208942 0.001425515 2 1 0.000261178 0.000049014 0.000084049 3 1 0.000182161 -0.000307981 -0.000049858 4 6 -0.001119741 0.002371555 -0.000321328 5 1 0.000424947 0.000783792 -0.000567857 6 6 -0.001156206 -0.001319383 0.000383448 7 1 -0.000024742 -0.000753244 0.000793268 8 1 -0.000049371 -0.000056293 -0.000717141 9 6 0.000994843 0.001038699 -0.001399273 10 1 0.001166898 -0.000050277 -0.000810517 11 1 -0.000278524 -0.000511213 0.000358542 12 6 -0.001821314 0.000154527 0.002594132 13 1 -0.000413185 -0.000466764 -0.000024217 14 6 0.000848013 0.000319014 -0.001434030 15 1 0.000297834 0.000180691 -0.000296532 16 1 0.000369726 -0.000223192 -0.000018202 ------------------------------------------------------------------- Cartesian Forces: Max 0.002594132 RMS 0.000879056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002082053 RMS 0.000629242 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=-1.28928789D-03 EMin= 1.90173575D-03 Quartic linear search produced a step of 0.47414. Iteration 1 RMS(Cart)= 0.15761834 RMS(Int)= 0.01037952 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 2.02842 0.00003 0.00052 -0.00039 0.00012 2.02854 R2 2.03187 -0.00010 0.00156 -0.00151 0.00005 2.03192 R3 2.48540 0.00197 0.00040 0.00785 0.00825 2.49366 R4 2.03000 -0.00001 0.00313 -0.00188 0.00125 2.03125 R5 2.85918 -0.00161 -0.00753 -0.00170 -0.00923 2.84995 R6 2.05211 -0.00009 0.00172 -0.00240 -0.00068 2.05142 R7 2.05135 -0.00071 0.00223 -0.00486 -0.00262 2.04873 R8 2.93402 0.00134 -0.00978 0.00989 0.00011 2.93413 R9 2.05415 -0.00077 0.00184 -0.00497 -0.00313 2.05102 R10 2.04786 -0.00023 0.00240 -0.00308 -0.00067 2.04719 R11 2.85714 -0.00065 -0.01161 0.00479 -0.00681 2.85033 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 2.03122 -0.00039 -0.01158 0.00514 -0.00645 2.02478 A2 2.12658 0.00007 0.00485 -0.00313 0.00171 2.12829 A3 2.12536 0.00032 0.00671 -0.00195 0.00476 2.13012 A4 2.09112 0.00006 0.00086 0.00107 0.00190 2.09303 A5 2.16154 0.00074 0.00881 -0.00263 0.00616 2.16770 A6 2.03021 -0.00080 -0.00980 0.00170 -0.00812 2.02208 A7 1.91988 0.00012 0.00128 -0.00289 -0.00173 1.91814 A8 1.91311 0.00021 0.01889 -0.01011 0.00877 1.92188 A9 1.95817 -0.00129 -0.01274 -0.00355 -0.01627 1.94189 A10 1.87976 -0.00038 -0.00279 0.00036 -0.00257 1.87719 A11 1.89279 0.00074 -0.00076 0.00817 0.00731 1.90011 A12 1.89830 0.00064 -0.00362 0.00848 0.00500 1.90330 A13 1.88527 0.00077 0.00230 0.00515 0.00754 1.89281 A14 1.90248 0.00003 -0.00470 0.00444 -0.00026 1.90221 A15 1.95796 -0.00091 -0.01265 -0.00110 -0.01375 1.94421 A16 1.88619 -0.00030 -0.00145 -0.00093 -0.00246 1.88373 A17 1.91003 -0.00033 0.01241 -0.01351 -0.00108 1.90895 A18 1.92025 0.00075 0.00454 0.00595 0.01030 1.93055 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 -0.00570 0.00013 -0.00723 0.01069 0.00343 -0.00227 D2 -3.11928 0.00014 0.00149 0.00450 0.00602 -3.11326 D3 -3.13935 -0.00001 -0.00408 0.00192 -0.00219 -3.14154 D4 0.03026 0.00000 0.00463 -0.00427 0.00040 0.03066 D5 -2.44738 0.00077 0.05446 0.15354 0.20801 -2.23936 D6 -0.38364 0.00050 0.06288 0.14613 0.20914 -0.17449 D7 1.72724 0.00061 0.06322 0.14754 0.21069 1.93793 D8 0.72134 0.00077 0.06285 0.14756 0.21037 0.93171 D9 2.78508 0.00051 0.07126 0.14015 0.21150 2.99658 D10 -1.38723 0.00061 0.07160 0.14156 0.21305 -1.17418 D11 -3.05418 -0.00004 0.00685 0.03708 0.04392 -3.01026 D12 -1.00875 0.00005 0.00386 0.04124 0.04504 -0.96371 D13 1.12241 0.00042 -0.00239 0.05114 0.04881 1.17122 D14 1.10487 0.00014 0.01419 0.03740 0.05158 1.15645 D15 -3.13288 0.00022 0.01119 0.04156 0.05270 -3.08018 D16 -1.00172 0.00060 0.00495 0.05147 0.05647 -0.94525 D17 -0.93480 -0.00017 0.01995 0.02786 0.04781 -0.88699 D18 1.11064 -0.00008 0.01696 0.03202 0.04893 1.15957 D19 -3.04139 0.00029 0.01071 0.04192 0.05270 -2.98869 D20 1.34879 -0.00046 -0.06104 -0.13547 -0.19646 1.15233 D21 -1.76944 -0.00064 -0.04566 -0.16342 -0.20912 -1.97856 D22 -0.74343 -0.00062 -0.06438 -0.13215 -0.19642 -0.93985 D23 2.42153 -0.00080 -0.04901 -0.16010 -0.20908 2.21245 D24 -2.81339 -0.00051 -0.07254 -0.12639 -0.19896 -3.01235 D25 0.35157 -0.00069 -0.05716 -0.15434 -0.21162 0.13995 D26 -0.01962 -0.00017 -0.00213 -0.00094 -0.00313 -0.02276 D27 3.12122 0.00002 -0.00248 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 -0.00719 -0.00330 Item Value Threshold Converged? Maximum Force 0.002082 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.565942 0.001800 NO RMS Displacement 0.164579 0.001200 NO Predicted change in Energy=-1.213077D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.740830 0.287118 -0.220719 2 1 0 -3.307873 -0.650286 -0.514200 3 1 0 -3.482552 0.638708 0.762047 4 6 0 -4.544022 0.965337 -1.018345 5 1 0 -4.779444 0.581755 -1.994475 6 6 0 -5.151622 2.301668 -0.672658 7 1 0 -6.225682 2.270318 -0.827143 8 1 0 -4.978158 2.530917 0.372671 9 6 0 -4.551525 3.436050 -1.546646 10 1 0 -4.917150 4.387303 -1.173241 11 1 0 -3.473300 3.428842 -1.441896 12 6 0 -4.945412 3.282059 -2.994470 13 1 0 -5.995120 3.403194 -3.204650 14 6 0 -4.107554 3.006112 -3.975747 15 1 0 -3.052732 2.888884 -3.805253 16 1 0 -4.438825 2.893300 -4.990550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073457 0.000000 3 H 1.075245 1.822313 0.000000 4 C 1.319586 2.095821 2.098381 0.000000 5 H 2.076473 2.423770 3.046897 1.074889 0.000000 6 C 2.500599 3.484043 2.758552 1.508131 2.200867 7 H 3.236560 4.140226 3.565451 2.137174 2.511078 8 H 2.630157 3.700871 2.443135 2.138794 3.072799 9 C 3.511564 4.394401 3.781255 2.526575 2.898188 10 H 4.370646 5.329298 4.455937 3.445732 3.895585 11 H 3.381313 4.186559 3.555601 2.719319 3.180763 12 C 4.256100 4.929159 4.820652 3.071382 2.884298 13 H 4.867813 5.557924 5.448859 3.581726 3.301955 14 C 4.650555 5.098142 5.333097 3.619599 3.202247 15 H 4.482360 4.839613 5.109625 3.700112 3.403423 16 H 5.480026 5.820118 6.252201 4.416619 3.799438 6 7 8 9 10 6 C 0.000000 7 H 1.085565 0.000000 8 H 1.084139 1.750366 0.000000 9 C 1.552673 2.163196 2.164500 0.000000 10 H 2.157646 2.512701 2.416555 1.085355 0.000000 11 H 2.163103 3.048886 2.522602 1.083325 1.753718 12 C 2.528735 2.712935 3.450062 1.508328 2.130549 13 H 2.887184 2.643692 3.819988 2.198641 2.501422 14 C 3.535070 3.865432 4.460102 2.506490 3.227565 15 H 3.816191 4.395381 4.614158 2.765335 3.556516 16 H 4.416141 4.573284 5.402439 3.488231 4.127068 11 12 13 14 15 11 H 0.000000 12 C 2.144561 0.000000 13 H 3.076936 1.077374 0.000000 14 C 2.646012 1.319492 2.077299 0.000000 15 H 2.460465 2.096233 3.046783 1.074923 0.000000 16 H 3.716449 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 -2.451018 -0.716416 0.217062 2 1 0 -2.862076 -1.704230 0.130081 3 1 0 -3.004245 -0.027759 0.830123 4 6 0 -1.334655 -0.368450 -0.394459 5 1 0 -0.808960 -1.084774 -0.999366 6 6 0 -0.693851 0.991946 -0.279783 7 1 0 -0.496607 1.392121 -1.269433 8 1 0 -1.365013 1.679055 0.222988 9 6 0 0.642017 0.920463 0.508343 10 1 0 0.994446 1.932639 0.679481 11 1 0 0.457981 0.463772 1.473309 12 6 0 1.689728 0.147927 -0.253591 13 1 0 2.024376 0.602087 -1.171462 14 6 0 2.189083 -1.013719 0.123610 15 1 0 1.886859 -1.491383 1.037917 16 1 0 2.925416 -1.532034 -0.460732 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6198004 2.0231022 1.7196594 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 218.4328850418 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\gauche3.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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 -0.002463551 0.001465559 -0.001984755 2 1 -0.000390924 -0.000117119 -0.000379240 3 1 -0.000263698 0.000422147 -0.000401804 4 6 0.002937008 -0.002650506 0.003828743 5 1 0.000526247 0.000368659 0.000039548 6 6 0.000377520 -0.000119694 0.000461116 7 1 -0.000725499 0.000138732 -0.000058702 8 1 0.000424517 -0.000706337 0.000247120 9 6 -0.001039912 -0.000078574 -0.000200233 10 1 -0.000269013 0.000930449 -0.000022022 11 1 -0.000012500 -0.000203453 -0.000545112 12 6 0.003910366 -0.000086367 -0.003637052 13 1 0.000224791 -0.000614645 0.000057762 14 6 -0.002315276 0.001416874 0.002094435 15 1 -0.000563992 -0.000363326 0.000480919 16 1 -0.000356083 0.000197602 0.000019276 ------------------------------------------------------------------- Cartesian Forces: Max 0.003910366 RMS 0.001363397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004479748 RMS 0.000943944 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=-1.03578750D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28171 -0.28171 Iteration 1 RMS(Cart)= 0.11248700 RMS(Int)= 0.00562875 Iteration 2 RMS(Cart)= 0.00843125 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 2.02854 0.00005 0.00003 0.00027 0.00031 2.02885 R2 2.03192 -0.00029 0.00001 -0.00059 -0.00058 2.03134 R3 2.49366 -0.00448 0.00233 -0.01045 -0.00812 2.48553 R4 2.03125 -0.00028 0.00035 -0.00010 0.00025 2.03149 R5 2.84995 0.00034 -0.00260 0.00010 -0.00250 2.84746 R6 2.05142 0.00072 -0.00019 0.00282 0.00263 2.05405 R7 2.04873 0.00016 -0.00074 0.00116 0.00042 2.04914 R8 2.93413 0.00170 0.00003 0.00422 0.00425 2.93837 R9 2.05102 0.00090 -0.00088 0.00359 0.00271 2.05373 R10 2.04719 -0.00006 -0.00019 0.00037 0.00018 2.04737 R11 2.85033 0.00065 -0.00192 0.00007 -0.00185 2.84848 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 2.02478 0.00072 -0.00182 0.00312 0.00130 2.02607 A2 2.12829 -0.00032 0.00048 -0.00147 -0.00099 2.12730 A3 2.13012 -0.00040 0.00134 -0.00165 -0.00032 2.12980 A4 2.09303 -0.00030 0.00054 -0.00153 -0.00100 2.09202 A5 2.16770 0.00061 0.00174 0.00535 0.00708 2.17479 A6 2.02208 -0.00030 -0.00229 -0.00364 -0.00594 2.01614 A7 1.91814 -0.00012 -0.00049 0.00080 0.00032 1.91846 A8 1.92188 -0.00127 0.00247 -0.00569 -0.00322 1.91866 A9 1.94189 0.00166 -0.00458 0.00605 0.00146 1.94336 A10 1.87719 0.00029 -0.00072 0.00066 -0.00007 1.87713 A11 1.90011 -0.00090 0.00206 -0.00651 -0.00446 1.89564 A12 1.90330 0.00030 0.00141 0.00452 0.00594 1.90924 A13 1.89281 -0.00039 0.00212 0.00108 0.00319 1.89600 A14 1.90221 -0.00030 -0.00007 -0.00137 -0.00143 1.90079 A15 1.94421 0.00202 -0.00387 0.00814 0.00427 1.94847 A16 1.88373 0.00035 -0.00069 0.00102 0.00032 1.88405 A17 1.90895 -0.00079 -0.00030 -0.00133 -0.00164 1.90731 A18 1.93055 -0.00093 0.00290 -0.00759 -0.00469 1.92587 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 -0.00227 -0.00015 0.00097 -0.00773 -0.00675 -0.00903 D2 -3.11326 -0.00023 0.00170 -0.01481 -0.01311 -3.12637 D3 -3.14154 -0.00009 -0.00062 -0.00347 -0.00408 3.13756 D4 0.03066 -0.00017 0.00011 -0.01055 -0.01044 0.02022 D5 -2.23936 0.00047 0.05860 0.14182 0.20043 -2.03894 D6 -0.17449 -0.00002 0.05892 0.13966 0.19858 0.02409 D7 1.93793 0.00060 0.05935 0.14553 0.20487 2.14279 D8 0.93171 0.00039 0.05926 0.13498 0.19425 1.12596 D9 2.99658 -0.00010 0.05958 0.13282 0.19241 -3.09420 D10 -1.17418 0.00052 0.06002 0.13868 0.19869 -0.97549 D11 -3.01026 0.00025 0.01237 -0.00777 0.00460 -3.00566 D12 -0.96371 0.00029 0.01269 -0.00670 0.00598 -0.95773 D13 1.17122 0.00024 0.01375 -0.01185 0.00190 1.17312 D14 1.15645 -0.00005 0.01453 -0.00830 0.00623 1.16269 D15 -3.08018 -0.00002 0.01485 -0.00723 0.00762 -3.07256 D16 -0.94525 -0.00007 0.01591 -0.01238 0.00353 -0.94172 D17 -0.88699 -0.00006 0.01347 -0.00796 0.00551 -0.88148 D18 1.15957 -0.00003 0.01378 -0.00689 0.00689 1.16646 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 -1.97856 -0.00015 -0.05891 -0.00661 -0.06551 -2.04407 D22 -0.93985 -0.00045 -0.05533 -0.02209 -0.07742 -1.01727 D23 2.21245 -0.00043 -0.05890 -0.01222 -0.07112 2.14133 D24 -3.01235 0.00018 -0.05605 -0.01791 -0.07397 -3.08632 D25 0.13995 0.00020 -0.05962 -0.00804 -0.06767 0.07228 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 0.410760 0.001800 NO RMS Displacement 0.112104 0.001200 NO Predicted change in Energy=-2.945783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.811962 0.225118 -0.149247 2 1 0 -3.370798 -0.709286 -0.440663 3 1 0 -3.691546 0.503426 0.882032 4 6 0 -4.465898 0.981228 -1.004026 5 1 0 -4.562079 0.670786 -2.028742 6 6 0 -5.091892 2.309713 -0.666786 7 1 0 -6.169511 2.255311 -0.798136 8 1 0 -4.901067 2.555188 0.372043 9 6 0 -4.537807 3.443411 -1.575355 10 1 0 -4.909632 4.396100 -1.207611 11 1 0 -3.456978 3.455872 -1.501480 12 6 0 -4.962952 3.263594 -3.010285 13 1 0 -6.026381 3.293480 -3.180463 14 6 0 -4.146552 3.061890 -4.021929 15 1 0 -3.081132 3.013377 -3.889343 16 1 0 -4.505614 2.932070 -5.025285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073619 0.000000 3 H 1.074938 1.822929 0.000000 4 C 1.315288 2.091520 2.094070 0.000000 5 H 2.072149 2.417798 3.042769 1.075020 0.000000 6 C 2.500321 3.482477 2.760883 1.506809 2.195839 7 H 3.178172 4.092604 3.468771 2.137283 2.570788 8 H 2.624333 3.695809 2.435726 2.135484 3.070774 9 C 3.594168 4.460305 3.924081 2.528623 2.809554 10 H 4.440959 5.387132 4.582931 3.449595 3.830537 11 H 3.520273 4.298989 3.801722 2.718317 3.042361 12 C 4.329279 4.992163 4.938130 3.079178 2.801210 13 H 4.848379 5.529988 5.453414 3.538149 3.217012 14 C 4.812161 5.258234 5.549918 3.679521 3.140514 15 H 4.721951 5.082866 5.425724 3.791077 3.338079 16 H 5.620008 5.963727 6.438743 4.469663 3.754445 6 7 8 9 10 6 C 0.000000 7 H 1.086957 0.000000 8 H 1.084360 1.751626 0.000000 9 C 1.554920 2.162894 2.171003 0.000000 10 H 2.163035 2.517528 2.425765 1.086788 0.000000 11 H 2.164102 3.048586 2.531148 1.083422 1.755162 12 C 2.533476 2.714042 3.456271 1.507351 2.129565 13 H 2.856508 2.602646 3.798908 2.194244 2.520921 14 C 3.566009 3.890472 4.486984 2.506863 3.206679 15 H 3.863052 4.434897 4.656341 2.767918 3.528034 16 H 4.441572 4.592967 5.424902 3.487767 4.108680 11 12 13 14 15 11 H 0.000000 12 C 2.140426 0.000000 13 H 3.073628 1.077374 0.000000 14 C 2.642612 1.315529 2.072549 0.000000 15 H 2.457429 2.092032 3.042279 1.074733 0.000000 16 H 3.713652 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 -2.535242 -0.686021 0.172362 2 1 0 -2.941979 -1.678759 0.131198 3 1 0 -3.162517 0.063607 0.619660 4 6 0 -1.341369 -0.404124 -0.302175 5 1 0 -0.741634 -1.181986 -0.739114 6 6 0 -0.703940 0.960558 -0.259746 7 1 0 -0.542087 1.325289 -1.270810 8 1 0 -1.364041 1.661525 0.239001 9 6 0 0.663561 0.923768 0.479419 10 1 0 1.017063 1.943555 0.606620 11 1 0 0.519051 0.495258 1.463949 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): 6.9981939 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 217.8976648829 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\gauche3.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.692610713 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 0.000573914 -0.001142592 0.001412415 2 1 -0.000196353 0.000057443 -0.000235672 3 1 0.000131115 0.000295061 -0.000127469 4 6 0.000087001 -0.000263030 -0.000603813 5 1 -0.000262921 -0.000072624 0.000070991 6 6 -0.000116730 0.001372176 -0.000615050 7 1 -0.000156184 -0.000185584 -0.000094248 8 1 0.000024438 -0.000133184 -0.000050010 9 6 0.000270810 -0.000537610 0.001510461 10 1 -0.000068056 -0.000189169 -0.000074554 11 1 0.000226885 0.000452751 -0.000192054 12 6 -0.001452177 -0.000223399 0.000124667 13 1 0.000075004 0.000598378 -0.000275644 14 6 0.001271200 -0.000683264 -0.001122630 15 1 -0.000112489 0.000503607 0.000122618 16 1 -0.000295457 0.000151042 0.000149993 ------------------------------------------------------------------- Cartesian Forces: Max 0.001510461 RMS 0.000578899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001801649 RMS 0.000452381 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=-3.22823157D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77601 0.23504 -0.01105 Iteration 1 RMS(Cart)= 0.02277022 RMS(Int)= 0.00021056 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 2.02885 -0.00007 -0.00007 -0.00018 -0.00025 2.02860 R2 2.03134 -0.00003 0.00013 -0.00033 -0.00019 2.03114 R3 2.48553 0.00139 0.00191 0.00064 0.00255 2.48808 R4 2.03149 -0.00002 -0.00004 -0.00001 -0.00005 2.03144 R5 2.84746 0.00102 0.00046 0.00375 0.00421 2.85166 R6 2.05405 0.00018 -0.00060 0.00060 0.00001 2.05406 R7 2.04914 -0.00007 -0.00012 -0.00022 -0.00034 2.04880 R8 2.93837 -0.00012 -0.00095 -0.00080 -0.00175 2.93663 R9 2.05373 -0.00017 -0.00064 0.00019 -0.00046 2.05328 R10 2.04737 0.00022 -0.00005 0.00018 0.00013 2.04750 R11 2.84848 0.00106 0.00034 0.00335 0.00369 2.85217 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 2.02607 0.00033 -0.00036 0.00319 0.00283 2.02891 A2 2.12730 -0.00026 0.00024 -0.00206 -0.00182 2.12548 A3 2.12980 -0.00007 0.00012 -0.00113 -0.00100 2.12880 A4 2.09202 0.00009 0.00025 0.00016 0.00038 2.09241 A5 2.17479 -0.00007 -0.00152 0.00023 -0.00131 2.17348 A6 2.01614 -0.00002 0.00124 -0.00012 0.00111 2.01725 A7 1.91846 -0.00059 -0.00009 -0.00086 -0.00096 1.91750 A8 1.91866 -0.00068 0.00082 -0.00362 -0.00280 1.91587 A9 1.94336 0.00180 -0.00051 0.00677 0.00626 1.94961 A10 1.87713 0.00027 -0.00001 0.00006 0.00004 1.87717 A11 1.89564 -0.00031 0.00108 -0.00108 0.00000 1.89564 A12 1.90924 -0.00054 -0.00128 -0.00147 -0.00274 1.90650 A13 1.89600 -0.00044 -0.00063 -0.00275 -0.00337 1.89263 A14 1.90079 0.00019 0.00032 0.00361 0.00392 1.90470 A15 1.94847 0.00093 -0.00111 0.00422 0.00311 1.95158 A16 1.88405 0.00004 -0.00010 -0.00071 -0.00081 1.88324 A17 1.90731 -0.00040 0.00036 -0.00293 -0.00257 1.90474 A18 1.92587 -0.00036 0.00116 -0.00160 -0.00046 1.92541 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 -0.00903 0.00003 0.00155 0.00086 0.00241 -0.00661 D2 -3.12637 -0.00017 0.00300 -0.01312 -0.01011 -3.13648 D3 3.13756 -0.00014 0.00089 -0.00230 -0.00141 3.13615 D4 0.02022 -0.00034 0.00234 -0.01628 -0.01393 0.00628 D5 -2.03894 0.00026 -0.04260 0.01857 -0.02403 -2.06296 D6 0.02409 -0.00017 -0.04217 0.01593 -0.02624 -0.00215 D7 2.14279 -0.00013 -0.04356 0.01610 -0.02746 2.11533 D8 1.12596 0.00007 -0.04119 0.00513 -0.03606 1.08990 D9 -3.09420 -0.00037 -0.04076 0.00249 -0.03828 -3.13247 D10 -0.97549 -0.00032 -0.04215 0.00266 -0.03950 -1.01499 D11 -3.00566 0.00010 -0.00055 0.01726 0.01672 -2.98894 D12 -0.95773 0.00001 -0.00084 0.01688 0.01603 -0.94169 D13 1.17312 0.00030 0.00011 0.02008 0.02020 1.19332 D14 1.16269 -0.00010 -0.00083 0.01478 0.01395 1.17664 D15 -3.07256 -0.00019 -0.00112 0.01439 0.01326 -3.05930 D16 -0.94172 0.00010 -0.00017 0.01759 0.01743 -0.92429 D17 -0.88148 0.00006 -0.00071 0.01614 0.01543 -0.86604 D18 1.16646 -0.00003 -0.00100 0.01576 0.01475 1.18121 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 -1.01727 0.00010 0.01517 -0.00191 0.01326 -1.00401 D23 2.14133 -0.00022 0.01362 -0.01692 -0.00331 2.13803 D24 -3.08632 0.00051 0.01437 0.00172 0.01609 -3.07023 D25 0.07228 0.00018 0.01282 -0.01329 -0.00048 0.07180 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 0.074445 0.001800 NO RMS Displacement 0.022767 0.001200 NO Predicted change in Energy=-5.599176D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.803424 0.227138 -0.134259 2 1 0 -3.370775 -0.715014 -0.412725 3 1 0 -3.662673 0.531566 0.886909 4 6 0 -4.469795 0.966082 -0.996489 5 1 0 -4.586039 0.631391 -2.011417 6 6 0 -5.096923 2.300342 -0.674544 7 1 0 -6.173244 2.246398 -0.816342 8 1 0 -4.916138 2.549238 0.365077 9 6 0 -4.533851 3.432847 -1.577475 10 1 0 -4.899052 4.384994 -1.202472 11 1 0 -3.452725 3.439391 -1.506217 12 6 0 -4.963326 3.269819 -3.015172 13 1 0 -6.025473 3.321679 -3.187097 14 6 0 -4.147327 3.075246 -4.030102 15 1 0 -3.082369 3.020990 -3.897646 16 1 0 -4.508668 2.969172 -5.035305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073489 0.000000 3 H 1.074835 1.824339 0.000000 4 C 1.316635 2.091580 2.094621 0.000000 5 H 2.073555 2.417745 3.043495 1.074993 0.000000 6 C 2.502643 3.484322 2.761118 1.509035 2.198551 7 H 3.187271 4.097157 3.484921 2.138552 2.560405 8 H 2.622903 3.694383 2.431972 2.135291 3.071616 9 C 3.590677 4.462525 3.905069 2.535069 2.835345 10 H 4.430490 5.382324 4.554454 3.451906 3.852519 11 H 3.510531 4.296687 3.771813 2.722409 3.069933 12 C 4.347752 5.018749 4.941251 3.102557 2.848012 13 H 4.881957 5.571306 5.474037 3.573197 3.269838 14 C 4.838139 5.296652 5.557175 3.708823 3.199998 15 H 4.742216 5.117184 5.424569 3.816321 3.395448 16 H 5.660069 6.019657 6.459895 4.508427 3.822971 6 7 8 9 10 6 C 0.000000 7 H 1.086961 0.000000 8 H 1.084179 1.751507 0.000000 9 C 1.553995 2.162081 2.168043 0.000000 10 H 2.159545 2.519178 2.414021 1.086547 0.000000 11 H 2.166218 3.049654 2.536866 1.083492 1.754506 12 C 2.536981 2.710378 3.456522 1.509305 2.129232 13 H 2.866750 2.607402 3.800688 2.197312 2.517579 14 C 3.572391 3.888392 4.492811 2.508518 3.205624 15 H 3.868610 4.432599 4.664339 2.767602 3.524884 16 H 4.450799 4.592698 5.431989 3.488871 4.104579 11 12 13 14 15 11 H 0.000000 12 C 2.141872 0.000000 13 H 3.075426 1.077221 0.000000 14 C 2.642928 1.316737 2.073360 0.000000 15 H 2.455840 2.092528 3.042557 1.074534 0.000000 16 H 3.713568 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 -2.545574 -0.678855 0.179173 2 1 0 -2.966587 -1.664832 0.124613 3 1 0 -3.150480 0.070573 0.656369 4 6 0 -1.355381 -0.404865 -0.312658 5 1 0 -0.776618 -1.181653 -0.778751 6 6 0 -0.702190 0.954626 -0.264554 7 1 0 -0.531422 1.318296 -1.274538 8 1 0 -1.360012 1.660259 0.230214 9 6 0 0.658949 0.912073 0.484040 10 1 0 1.006058 1.932082 0.624324 11 1 0 0.511975 0.472611 1.463441 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 217.5651343669 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\gauche3.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692653095 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 -0.000077491 0.000336118 -0.000236924 2 1 0.000097148 0.000072396 -0.000068378 3 1 -0.000111482 -0.000028053 -0.000005060 4 6 -0.000564672 -0.000278305 0.000583817 5 1 0.000000218 0.000096985 -0.000130919 6 6 0.000831007 0.000380592 -0.000304742 7 1 -0.000048939 -0.000265590 -0.000011659 8 1 -0.000014892 -0.000181832 0.000185668 9 6 -0.000273234 -0.000681477 0.000152357 10 1 -0.000073819 0.000118575 -0.000143825 11 1 0.000079569 0.000126979 -0.000049473 12 6 0.000402958 0.000472592 -0.000264455 13 1 -0.000015470 -0.000132569 0.000015968 14 6 -0.000124452 0.000266798 0.000223753 15 1 -0.000055342 -0.000076224 0.000023082 16 1 -0.000051108 -0.000226985 0.000030790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000831007 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 0.000479222 RMS 0.000137460 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=-3.83587197D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74709 0.21346 0.00198 0.03747 Iteration 1 RMS(Cart)= 0.01107442 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 2.02860 -0.00001 0.00005 -0.00007 -0.00003 2.02857 R2 2.03114 -0.00003 0.00007 -0.00010 -0.00003 2.03111 R3 2.48808 -0.00046 -0.00063 0.00021 -0.00042 2.48766 R4 2.03144 0.00009 -0.00004 0.00022 0.00018 2.03162 R5 2.85166 -0.00048 -0.00062 -0.00018 -0.00080 2.85086 R6 2.05406 0.00006 -0.00008 0.00029 0.00021 2.05427 R7 2.04880 0.00013 0.00017 0.00016 0.00032 2.04913 R8 2.93663 -0.00013 0.00027 -0.00067 -0.00040 2.93622 R9 2.05328 0.00008 0.00013 0.00002 0.00015 2.05343 R10 2.04750 0.00008 -0.00002 0.00030 0.00029 2.04779 R11 2.85217 -0.00011 -0.00061 0.00078 0.00017 2.85235 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 2.02891 0.00005 -0.00053 0.00092 0.00040 2.02930 A2 2.12548 -0.00003 0.00043 -0.00070 -0.00027 2.12521 A3 2.12880 -0.00002 0.00009 -0.00022 -0.00013 2.12867 A4 2.09241 0.00012 -0.00013 0.00070 0.00057 2.09297 A5 2.17348 -0.00001 -0.00018 0.00002 -0.00016 2.17332 A6 2.01725 -0.00010 0.00026 -0.00075 -0.00049 2.01676 A7 1.91750 -0.00029 0.00029 -0.00328 -0.00299 1.91452 A8 1.91587 -0.00009 0.00051 -0.00107 -0.00057 1.91530 A9 1.94961 0.00013 -0.00103 0.00280 0.00177 1.95139 A10 1.87717 0.00000 0.00009 -0.00024 -0.00015 1.87701 A11 1.89564 0.00010 -0.00010 0.00055 0.00046 1.89610 A12 1.90650 0.00014 0.00027 0.00116 0.00143 1.90793 A13 1.89263 0.00007 0.00044 -0.00049 -0.00004 1.89259 A14 1.90470 0.00006 -0.00092 0.00226 0.00134 1.90604 A15 1.95158 0.00011 -0.00044 0.00165 0.00121 1.95279 A16 1.88324 -0.00001 0.00028 -0.00077 -0.00049 1.88275 A17 1.90474 -0.00012 0.00075 -0.00222 -0.00147 1.90327 A18 1.92541 -0.00011 -0.00009 -0.00052 -0.00061 1.92481 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 -0.00661 0.00004 -0.00047 0.00004 -0.00044 -0.00705 D2 -3.13648 0.00019 0.00285 0.00365 0.00650 -3.12998 D3 3.13615 0.00002 0.00060 -0.00246 -0.00186 3.13429 D4 0.00628 0.00017 0.00392 0.00115 0.00507 0.01135 D5 -2.06296 0.00001 -0.00963 -0.00081 -0.01044 -2.07340 D6 -0.00215 -0.00021 -0.00903 -0.00372 -0.01275 -0.01490 D7 2.11533 -0.00001 -0.00903 -0.00112 -0.01015 2.10518 D8 1.08990 0.00015 -0.00643 0.00265 -0.00378 1.08612 D9 -3.13247 -0.00007 -0.00584 -0.00026 -0.00609 -3.13856 D10 -1.01499 0.00013 -0.00583 0.00234 -0.00349 -1.01848 D11 -2.98894 -0.00017 -0.00606 -0.00847 -0.01453 -3.00347 D12 -0.94169 -0.00011 -0.00598 -0.00841 -0.01439 -0.95609 D13 1.19332 -0.00014 -0.00701 -0.00641 -0.01343 1.17989 D14 1.17664 0.00003 -0.00571 -0.00652 -0.01223 1.16441 D15 -3.05930 0.00009 -0.00563 -0.00646 -0.01209 -3.07139 D16 -0.92429 0.00007 -0.00666 -0.00446 -0.01113 -0.93542 D17 -0.86604 -0.00010 -0.00591 -0.00719 -0.01310 -0.87914 D18 1.18121 -0.00004 -0.00584 -0.00713 -0.01297 1.16824 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 -1.00401 -0.00015 0.00706 -0.00738 -0.00032 -1.00432 D23 2.13803 0.00001 0.01148 -0.00537 0.00611 2.14414 D24 -3.07023 0.00000 0.00630 -0.00478 0.00153 -3.06870 D25 0.07180 0.00016 0.01072 -0.00277 0.00795 0.07976 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 0.038931 0.001800 NO RMS Displacement 0.011094 0.001200 NO Predicted change in Energy=-9.404445D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.801442 0.229307 -0.144158 2 1 0 -3.370395 -0.711970 -0.427958 3 1 0 -3.648296 0.534721 0.874910 4 6 0 -4.479164 0.966854 -0.998359 5 1 0 -4.606641 0.632610 -2.012185 6 6 0 -5.097945 2.303243 -0.671124 7 1 0 -6.175214 2.251310 -0.807214 8 1 0 -4.911246 2.548533 0.368487 9 6 0 -4.537246 3.435781 -1.575122 10 1 0 -4.908759 4.387206 -1.204278 11 1 0 -3.456237 3.449059 -1.500775 12 6 0 -4.960743 3.268690 -3.014223 13 1 0 -6.022487 3.315218 -3.190180 14 6 0 -4.140772 3.069778 -4.024877 15 1 0 -3.076315 3.017736 -3.888142 16 1 0 -4.498899 2.953203 -5.030077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073474 0.000000 3 H 1.074817 1.824536 0.000000 4 C 1.316412 2.091213 2.094329 0.000000 5 H 2.073770 2.417844 3.043570 1.075087 0.000000 6 C 2.501964 3.483542 2.760321 1.508611 2.197917 7 H 3.187935 4.097788 3.487338 2.136106 2.555888 8 H 2.621694 3.693159 2.430420 2.134637 3.071017 9 C 3.587554 4.458852 3.899876 2.536067 2.837888 10 H 4.431492 5.382455 4.555592 3.453370 3.852399 11 H 3.510894 4.297960 3.764854 2.731326 3.085021 12 C 4.338098 5.006358 4.931780 3.097430 2.842250 13 H 4.871769 5.557130 5.467439 3.563809 3.254025 14 C 4.821141 5.275692 5.538679 3.700894 3.194958 15 H 4.724252 5.096083 5.401776 3.811161 3.398520 16 H 5.637221 5.990535 6.437503 4.494522 3.808469 6 7 8 9 10 6 C 0.000000 7 H 1.087072 0.000000 8 H 1.084351 1.751637 0.000000 9 C 1.553783 2.162313 2.169033 0.000000 10 H 2.159385 2.514681 2.419568 1.086626 0.000000 11 H 2.167123 3.050978 2.534193 1.083644 1.754381 12 C 2.537917 2.716779 3.458873 1.509397 2.128304 13 H 2.867841 2.614145 3.806149 2.197473 2.516616 14 C 3.570913 3.893867 4.490766 2.508476 3.206431 15 H 3.866095 4.436519 4.658971 2.767515 3.526531 16 H 4.447671 4.597310 5.429391 3.488706 4.106226 11 12 13 14 15 11 H 0.000000 12 C 2.141634 0.000000 13 H 3.075328 1.077230 0.000000 14 C 2.642638 1.316564 2.073116 0.000000 15 H 2.455586 2.092315 3.042297 1.074465 0.000000 16 H 3.713354 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 -2.536774 -0.684355 0.182533 2 1 0 -2.953123 -1.672189 0.126113 3 1 0 -3.139944 0.058915 0.671375 4 6 0 -1.353168 -0.401443 -0.319443 5 1 0 -0.774558 -1.172241 -0.795774 6 6 0 -0.703278 0.958819 -0.262540 7 1 0 -0.536645 1.327699 -1.271444 8 1 0 -1.363293 1.659419 0.236815 9 6 0 0.659746 0.916584 0.482189 10 1 0 1.010380 1.936435 0.615292 11 1 0 0.515741 0.483453 1.465013 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): 6.9995335 1.9303996 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 217.6418472148 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\gauche3.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692660331 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 0.000015694 0.000117818 -0.000148703 2 1 -0.000044700 -0.000039706 0.000035909 3 1 -0.000050095 -0.000030591 0.000001269 4 6 0.000209034 0.000136849 0.000052855 5 1 -0.000034341 -0.000024542 0.000027236 6 6 0.000073433 -0.000013553 -0.000171713 7 1 -0.000068187 0.000066652 0.000011030 8 1 -0.000002694 0.000030159 -0.000012298 9 6 -0.000093706 -0.000087484 0.000015986 10 1 -0.000006190 0.000046175 0.000062328 11 1 -0.000023671 -0.000053364 0.000012639 12 6 0.000121253 -0.000181709 0.000017730 13 1 -0.000017315 -0.000004400 0.000015944 14 6 -0.000095784 -0.000003054 0.000112619 15 1 -0.000006112 -0.000039685 -0.000007091 16 1 0.000023381 0.000080435 -0.000025740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209034 RMS 0.000074129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331530 RMS 0.000065070 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=-6.22155452D-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 2.02857 0.00001 0.00002 0.00000 0.00002 2.02859 R2 2.03111 -0.00001 0.00002 -0.00005 -0.00003 2.03108 R3 2.48766 -0.00014 -0.00015 -0.00011 -0.00026 2.48740 R4 2.03162 -0.00001 -0.00006 0.00004 -0.00002 2.03160 R5 2.85086 -0.00010 0.00004 -0.00046 -0.00042 2.85044 R6 2.05427 0.00006 -0.00005 0.00020 0.00015 2.05442 R7 2.04913 -0.00001 -0.00004 0.00005 0.00001 2.04913 R8 2.93622 -0.00033 0.00023 -0.00096 -0.00073 2.93549 R9 2.05343 0.00006 0.00003 0.00011 0.00013 2.05356 R10 2.04779 -0.00002 -0.00008 0.00006 -0.00002 2.04777 R11 2.85235 -0.00010 -0.00022 -0.00010 -0.00032 2.85203 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 2.02930 -0.00001 -0.00023 0.00010 -0.00013 2.02917 A2 2.12521 0.00003 0.00018 -0.00001 0.00016 2.12538 A3 2.12867 -0.00001 0.00005 -0.00008 -0.00003 2.12863 A4 2.09297 -0.00002 -0.00021 0.00018 -0.00003 2.09295 A5 2.17332 0.00002 0.00007 0.00009 0.00015 2.17347 A6 2.01676 0.00000 0.00015 -0.00025 -0.00009 2.01666 A7 1.91452 0.00011 0.00091 -0.00041 0.00051 1.91502 A8 1.91530 0.00006 0.00025 -0.00018 0.00007 1.91536 A9 1.95139 -0.00017 -0.00073 0.00019 -0.00054 1.95085 A10 1.87701 -0.00003 0.00007 -0.00014 -0.00007 1.87694 A11 1.89610 0.00001 -0.00021 0.00023 0.00002 1.89611 A12 1.90793 0.00003 -0.00027 0.00030 0.00004 1.90797 A13 1.89259 0.00002 0.00016 0.00004 0.00020 1.89279 A14 1.90604 -0.00001 -0.00063 0.00030 -0.00034 1.90570 A15 1.95279 -0.00012 -0.00039 0.00002 -0.00037 1.95242 A16 1.88275 0.00000 0.00022 -0.00010 0.00011 1.88287 A17 1.90327 0.00007 0.00059 -0.00024 0.00036 1.90363 A18 1.92481 0.00005 0.00008 -0.00002 0.00006 1.92486 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 -0.00705 -0.00003 -0.00008 -0.00003 -0.00011 -0.00716 D2 -3.12998 -0.00008 -0.00119 -0.00112 -0.00231 -3.13229 D3 3.13429 0.00007 0.00064 0.00200 0.00264 3.13692 D4 0.01135 0.00003 -0.00047 0.00091 0.00044 0.01179 D5 -2.07340 0.00000 0.00223 0.00101 0.00324 -2.07015 D6 -0.01490 0.00006 0.00301 0.00049 0.00350 -0.01140 D7 2.10518 0.00003 0.00236 0.00087 0.00323 2.10841 D8 1.08612 -0.00005 0.00118 -0.00005 0.00113 1.08725 D9 -3.13856 0.00002 0.00196 -0.00057 0.00139 -3.13718 D10 -1.01848 -0.00002 0.00130 -0.00018 0.00112 -1.01736 D11 -3.00347 0.00003 0.00240 -0.00130 0.00109 -3.00237 D12 -0.95609 0.00003 0.00239 -0.00124 0.00116 -0.95493 D13 1.17989 0.00000 0.00180 -0.00105 0.00075 1.18064 D14 1.16441 0.00000 0.00186 -0.00107 0.00079 1.16520 D15 -3.07139 0.00000 0.00186 -0.00100 0.00085 -3.07054 D16 -0.93542 -0.00003 0.00126 -0.00081 0.00045 -0.93497 D17 -0.87914 0.00001 0.00204 -0.00120 0.00085 -0.87829 D18 1.16824 0.00001 0.00204 -0.00113 0.00091 1.16915 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 -1.00432 0.00004 0.00139 0.00018 0.00157 -1.00275 D23 2.14414 0.00001 0.00088 -0.00092 -0.00004 2.14409 D24 -3.06870 -0.00002 0.00071 0.00047 0.00118 -3.06752 D25 0.07976 -0.00005 0.00020 -0.00064 -0.00043 0.07932 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 0.007347 0.001800 NO RMS Displacement 0.001727 0.001200 NO Predicted change in Energy=-9.541375D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.801472 0.229350 -0.143772 2 1 0 -3.370840 -0.712278 -0.427081 3 1 0 -3.651954 0.532992 0.876349 4 6 0 -4.476832 0.967922 -0.998746 5 1 0 -4.602753 0.634307 -2.012961 6 6 0 -5.097208 2.303310 -0.671475 7 1 0 -6.174500 2.250638 -0.807721 8 1 0 -4.910892 2.548811 0.368160 9 6 0 -4.537257 3.435854 -1.575265 10 1 0 -4.908717 4.387297 -1.204211 11 1 0 -3.456239 3.449010 -1.501193 12 6 0 -4.961173 3.268249 -3.014005 13 1 0 -6.022936 3.316023 -3.189653 14 6 0 -4.141720 3.069273 -4.024918 15 1 0 -3.077281 3.016073 -3.888517 16 1 0 -4.500027 2.954445 -5.030267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073485 0.000000 3 H 1.074803 1.824460 0.000000 4 C 1.316276 2.091194 2.094175 0.000000 5 H 2.073622 2.417832 3.043418 1.075075 0.000000 6 C 2.501743 3.483367 2.760172 1.508387 2.197644 7 H 3.187115 4.096861 3.485634 2.136335 2.556466 8 H 2.621601 3.693084 2.430373 2.134491 3.070832 9 C 3.587788 4.459355 3.901382 2.535096 2.836288 10 H 4.431597 5.382811 4.556737 3.452660 3.851314 11 H 3.511124 4.298526 3.767516 2.729443 3.082037 12 C 4.337979 5.006589 4.932601 3.096347 2.840459 13 H 4.872356 5.558113 5.468016 3.564280 3.254708 14 C 4.821227 5.276249 5.540308 3.699418 3.192112 15 H 4.723706 5.095911 5.403692 3.808470 3.393756 16 H 5.638436 5.992432 6.439781 4.494438 3.807589 6 7 8 9 10 6 C 0.000000 7 H 1.087151 0.000000 8 H 1.084355 1.751659 0.000000 9 C 1.553395 2.162043 2.168721 0.000000 10 H 2.159244 2.514900 2.419170 1.086696 0.000000 11 H 2.166527 3.050564 2.533941 1.083632 1.754501 12 C 2.537136 2.715766 3.458202 1.509228 2.128468 13 H 2.867713 2.613736 3.805692 2.197237 2.516167 14 C 3.570046 3.892648 4.490171 2.508312 3.206534 15 H 3.864905 4.435083 4.658300 2.767468 3.527026 16 H 4.447434 4.596640 5.429214 3.488578 4.105947 11 12 13 14 15 11 H 0.000000 12 C 2.141518 0.000000 13 H 3.075145 1.077254 0.000000 14 C 2.642587 1.316449 2.073048 0.000000 15 H 2.455679 2.092226 3.042246 1.074460 0.000000 16 H 3.713280 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 -2.537169 -0.683834 0.181738 2 1 0 -2.954115 -1.671409 0.124967 3 1 0 -3.142073 0.060646 0.666549 4 6 0 -1.352348 -0.401922 -0.317568 5 1 0 -0.773062 -1.173356 -0.792019 6 6 0 -0.702924 0.958390 -0.262513 7 1 0 -0.536285 1.326500 -1.271782 8 1 0 -1.362918 1.659445 0.236242 9 6 0 0.659762 0.916686 0.482058 10 1 0 1.010252 1.936657 0.615188 11 1 0 0.515543 0.483497 1.464812 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 217.6685277907 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\gauche3.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 -0.000036202 -0.000068938 0.000031836 2 1 0.000020266 0.000010182 -0.000000449 3 1 0.000034862 0.000018203 -0.000008389 4 6 -0.000040847 -0.000005333 -0.000020882 5 1 0.000036437 0.000009038 -0.000005937 6 6 0.000035880 0.000049195 -0.000038866 7 1 -0.000010152 0.000008924 0.000007757 8 1 -0.000011480 0.000013502 0.000000976 9 6 -0.000032627 -0.000059325 0.000050577 10 1 0.000009197 0.000012595 -0.000007037 11 1 -0.000006716 -0.000006009 -0.000000996 12 6 -0.000014595 0.000056677 0.000010688 13 1 -0.000004368 -0.000024560 0.000008194 14 6 0.000011941 -0.000000118 -0.000025298 15 1 0.000003834 -0.000010729 -0.000000877 16 1 0.000004568 -0.000003304 -0.000001298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068938 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=-4.36457045D-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 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R2 2.03108 0.00000 0.00001 -0.00002 0.00000 2.03108 R3 2.48740 0.00005 0.00004 0.00001 0.00005 2.48745 R4 2.03160 0.00000 -0.00001 0.00000 -0.00001 2.03159 R5 2.85044 0.00004 0.00010 -0.00003 0.00007 2.85051 R6 2.05442 0.00001 -0.00006 0.00009 0.00003 2.05445 R7 2.04913 0.00000 -0.00002 0.00002 -0.00001 2.04913 R8 2.93549 -0.00006 0.00030 -0.00050 -0.00020 2.93529 R9 2.05356 0.00001 -0.00004 0.00006 0.00002 2.05358 R10 2.04777 -0.00001 -0.00002 0.00000 -0.00002 2.04775 R11 2.85203 0.00001 0.00000 0.00000 0.00000 2.85203 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 2.02917 0.00000 -0.00005 0.00004 -0.00001 2.02916 A2 2.12538 0.00001 0.00001 0.00002 0.00003 2.12541 A3 2.12863 0.00000 0.00004 -0.00006 -0.00002 2.12861 A4 2.09295 -0.00002 -0.00005 -0.00002 -0.00007 2.09287 A5 2.17347 0.00001 0.00001 0.00004 0.00005 2.17352 A6 2.01666 0.00000 0.00003 -0.00002 0.00001 2.01667 A7 1.91502 0.00001 0.00012 0.00002 0.00013 1.91516 A8 1.91536 0.00001 0.00008 -0.00004 0.00004 1.91541 A9 1.95085 0.00000 -0.00011 0.00006 -0.00005 1.95080 A10 1.87694 -0.00001 0.00003 -0.00012 -0.00009 1.87686 A11 1.89611 0.00000 -0.00005 0.00004 -0.00002 1.89610 A12 1.90797 0.00000 -0.00006 0.00003 -0.00003 1.90794 A13 1.89279 0.00001 0.00002 0.00010 0.00012 1.89291 A14 1.90570 -0.00001 -0.00009 0.00003 -0.00006 1.90564 A15 1.95242 0.00001 -0.00004 0.00004 0.00000 1.95241 A16 1.88287 0.00000 0.00002 -0.00004 -0.00001 1.88285 A17 1.90363 -0.00001 0.00006 -0.00009 -0.00003 1.90360 A18 1.92486 0.00000 0.00003 -0.00004 -0.00001 1.92485 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 -0.00716 0.00001 0.00001 -0.00001 -0.00001 -0.00717 D2 -3.13229 0.00003 0.00033 0.00039 0.00072 -3.13158 D3 3.13692 -0.00004 -0.00061 -0.00056 -0.00118 3.13575 D4 0.01179 -0.00003 -0.00029 -0.00016 -0.00045 0.01134 D5 -2.07015 -0.00001 0.00082 -0.00007 0.00075 -2.06940 D6 -0.01140 0.00000 0.00098 -0.00022 0.00075 -0.01064 D7 2.10841 -0.00001 0.00088 -0.00016 0.00072 2.10913 D8 1.08725 0.00001 0.00113 0.00032 0.00145 1.08870 D9 -3.13718 0.00001 0.00129 0.00016 0.00145 -3.13572 D10 -1.01736 0.00001 0.00119 0.00022 0.00141 -1.01595 D11 -3.00237 0.00000 0.00055 0.00056 0.00110 -3.00127 D12 -0.95493 0.00000 0.00053 0.00059 0.00112 -0.95381 D13 1.18064 0.00000 0.00048 0.00058 0.00106 1.18170 D14 1.16520 0.00000 0.00051 0.00047 0.00098 1.16618 D15 -3.07054 0.00000 0.00049 0.00050 0.00100 -3.06954 D16 -0.93497 0.00000 0.00044 0.00049 0.00093 -0.93403 D17 -0.87829 0.00001 0.00053 0.00058 0.00111 -0.87719 D18 1.16915 0.00001 0.00052 0.00061 0.00112 1.17027 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 -1.00275 -0.00002 -0.00088 0.00004 -0.00084 -1.00359 D23 2.14409 0.00000 -0.00058 0.00028 -0.00030 2.14379 D24 -3.06752 -0.00001 -0.00097 0.00017 -0.00080 -3.06832 D25 0.07932 0.00001 -0.00067 0.00041 -0.00026 0.07906 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 0.004109 0.001800 NO RMS Displacement 0.000896 0.001200 YES Predicted change in Energy=-1.124545D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.801964 0.229052 -0.143060 2 1 0 -3.370451 -0.712201 -0.426270 3 1 0 -3.653240 0.532647 0.877190 4 6 0 -4.476393 0.967852 -0.998611 5 1 0 -4.600578 0.634748 -2.013204 6 6 0 -5.097178 2.303192 -0.671755 7 1 0 -6.174425 2.250450 -0.808457 8 1 0 -4.911412 2.548871 0.367934 9 6 0 -4.536967 3.435627 -1.575336 10 1 0 -4.907776 4.387226 -1.204000 11 1 0 -3.455934 3.448155 -1.501553 12 6 0 -4.961349 3.268595 -3.014004 13 1 0 -6.023192 3.316242 -3.189225 14 6 0 -4.142256 3.069665 -4.025243 15 1 0 -3.077794 3.016045 -3.889174 16 1 0 -4.500890 2.955113 -5.030508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073485 0.000000 3 H 1.074801 1.824452 0.000000 4 C 1.316301 2.091235 2.094186 0.000000 5 H 2.073599 2.417818 3.043394 1.075072 0.000000 6 C 2.501830 3.483453 2.760256 1.508423 2.197681 7 H 3.187064 4.097029 3.485488 2.136476 2.557128 8 H 2.621746 3.693225 2.430534 2.134551 3.070880 9 C 3.588003 4.459326 3.901685 2.534993 2.835612 10 H 4.431571 5.382600 4.556642 3.452592 3.851009 11 H 3.511106 4.297918 3.767962 2.728770 3.080139 12 C 4.338815 5.007400 4.933351 3.096838 2.840582 13 H 4.872752 5.558714 5.468162 3.564591 3.255344 14 C 4.822471 5.277386 5.541611 3.699969 3.191737 15 H 4.724946 5.096780 5.405241 3.808743 3.392449 16 H 5.639774 5.993837 6.441098 4.495108 3.807644 6 7 8 9 10 6 C 0.000000 7 H 1.087167 0.000000 8 H 1.084353 1.751615 0.000000 9 C 1.553288 2.161947 2.168604 0.000000 10 H 2.159249 2.515286 2.418788 1.086706 0.000000 11 H 2.166376 3.050422 2.534188 1.083620 1.754490 12 C 2.537042 2.715255 3.458034 1.509227 2.128455 13 H 2.867303 2.612822 3.805035 2.197215 2.516402 14 C 3.570048 3.892112 4.490305 2.508340 3.206462 15 H 3.864952 4.434645 4.658688 2.767505 3.526915 16 H 4.447392 4.595975 5.429249 3.488611 4.105931 11 12 13 14 15 11 H 0.000000 12 C 2.141500 0.000000 13 H 3.075134 1.077257 0.000000 14 C 2.642594 1.316469 2.073076 0.000000 15 H 2.455696 2.092243 3.042271 1.074462 0.000000 16 H 3.713293 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 -2.537861 -0.683407 0.181314 2 1 0 -2.954723 -1.671073 0.125537 3 1 0 -3.142842 0.061503 0.665364 4 6 0 -1.352514 -0.402137 -0.317171 5 1 0 -0.772748 -1.174266 -0.789895 6 6 0 -0.702767 0.958082 -0.262641 7 1 0 -0.535784 1.325797 -1.272014 8 1 0 -1.362661 1.659562 0.235643 9 6 0 0.659636 0.916354 0.482222 10 1 0 1.009946 1.936311 0.616016 11 1 0 0.515199 0.482623 1.464693 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 217.6648898501 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\gauche3.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 0.000015492 0.000000416 0.000000107 2 1 -0.000005305 -0.000001130 0.000002179 3 1 -0.000004376 -0.000004070 0.000005989 4 6 0.000003691 0.000001765 -0.000012831 5 1 -0.000007043 -0.000004858 -0.000003295 6 6 0.000000688 0.000019369 -0.000005802 7 1 0.000000082 -0.000005664 0.000006784 8 1 -0.000006257 -0.000001511 0.000007699 9 6 -0.000010403 -0.000018846 0.000017216 10 1 0.000005456 0.000002400 -0.000003929 11 1 0.000004706 0.000008857 -0.000003273 12 6 -0.000002967 -0.000001160 -0.000005430 13 1 0.000000371 0.000006298 0.000001004 14 6 0.000000913 -0.000005902 -0.000005379 15 1 0.000004112 0.000007833 -0.000001889 16 1 0.000000839 -0.000003797 0.000000850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019369 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=-3.82616485D-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 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R2 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 R3 2.48745 0.00001 0.00000 0.00002 0.00002 2.48746 R4 2.03159 0.00001 0.00000 0.00001 0.00001 2.03160 R5 2.85051 0.00001 -0.00001 0.00005 0.00004 2.85055 R6 2.05445 0.00000 -0.00001 0.00001 0.00000 2.05445 R7 2.04913 0.00001 0.00000 0.00001 0.00001 2.04914 R8 2.93529 0.00000 0.00006 -0.00008 -0.00003 2.93526 R9 2.05358 0.00000 -0.00001 0.00001 0.00000 2.05358 R10 2.04775 0.00000 0.00000 0.00001 0.00001 2.04776 R11 2.85203 0.00001 0.00000 0.00003 0.00003 2.85205 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 2.02916 0.00000 0.00000 -0.00001 -0.00001 2.02915 A2 2.12541 0.00000 -0.00001 0.00000 0.00000 2.12541 A3 2.12861 0.00000 0.00001 0.00000 0.00001 2.12862 A4 2.09287 0.00000 0.00001 -0.00002 -0.00001 2.09287 A5 2.17352 0.00000 -0.00001 0.00002 0.00001 2.17353 A6 2.01667 0.00000 0.00000 0.00000 0.00000 2.01667 A7 1.91516 0.00000 -0.00003 -0.00001 -0.00005 1.91511 A8 1.91541 0.00000 -0.00001 0.00003 0.00003 1.91543 A9 1.95080 -0.00001 0.00001 -0.00001 0.00000 1.95080 A10 1.87686 -0.00001 0.00002 -0.00008 -0.00006 1.87680 A11 1.89610 0.00001 0.00000 0.00003 0.00003 1.89613 A12 1.90794 0.00000 0.00001 0.00004 0.00005 1.90799 A13 1.89291 0.00000 -0.00002 0.00007 0.00004 1.89295 A14 1.90564 0.00001 0.00002 0.00003 0.00005 1.90569 A15 1.95241 0.00000 0.00001 0.00002 0.00003 1.95244 A16 1.88285 0.00000 0.00000 -0.00006 -0.00006 1.88280 A17 1.90360 0.00000 0.00000 -0.00002 -0.00002 1.90359 A18 1.92485 -0.00001 0.00000 -0.00005 -0.00005 1.92480 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 -0.00717 0.00000 0.00000 -0.00001 0.00000 -0.00718 D2 -3.13158 -0.00001 -0.00008 -0.00014 -0.00022 -3.13179 D3 3.13575 0.00001 0.00016 0.00003 0.00019 3.13594 D4 0.01134 0.00000 0.00008 -0.00010 -0.00002 0.01132 D5 -2.06940 0.00001 -0.00018 0.00031 0.00012 -2.06928 D6 -0.01064 0.00000 -0.00019 0.00022 0.00003 -0.01061 D7 2.10913 0.00000 -0.00017 0.00029 0.00011 2.10925 D8 1.08870 0.00000 -0.00026 0.00018 -0.00008 1.08862 D9 -3.13572 -0.00001 -0.00027 0.00009 -0.00017 -3.13590 D10 -1.01595 0.00000 -0.00025 0.00016 -0.00009 -1.01604 D11 -3.00127 0.00000 -0.00023 -0.00011 -0.00034 -3.00161 D12 -0.95381 0.00000 -0.00024 -0.00012 -0.00035 -0.95416 D13 1.18170 0.00000 -0.00022 -0.00014 -0.00036 1.18134 D14 1.16618 0.00000 -0.00020 -0.00010 -0.00030 1.16588 D15 -3.06954 0.00000 -0.00021 -0.00011 -0.00032 -3.06986 D16 -0.93403 0.00000 -0.00019 -0.00014 -0.00032 -0.93436 D17 -0.87719 0.00000 -0.00023 -0.00004 -0.00027 -0.87746 D18 1.17027 0.00000 -0.00023 -0.00005 -0.00029 1.16999 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 -1.00359 0.00000 0.00011 -0.00041 -0.00030 -1.00390 D23 2.14379 -0.00001 0.00005 -0.00035 -0.00030 2.14349 D24 -3.06832 0.00000 0.00011 -0.00030 -0.00020 -3.06852 D25 0.07906 0.00000 0.00005 -0.00024 -0.00019 0.07887 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 0.001161 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-8.790836D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0735 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3163 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0751 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5084 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0872 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0844 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5533 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0836 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5092 -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) 116.2624 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.777 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9606 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.9128 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.5336 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5469 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7306 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7446 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.7724 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.5361 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.6383 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.317 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.4556 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.185 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.8651 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.8796 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.0685 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.2859 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.2978 -DE/DX = 0.0 ! ! A20 A(9,12,14) 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(2,1,4,5) -0.4109 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.4261 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.665 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.6497 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -118.5679 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -0.6098 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 120.8443 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 62.3781 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -179.6638 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -58.2096 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -171.9601 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -54.6493 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.7064 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 66.8173 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -175.8719 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -53.5162 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -50.2591 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 67.0517 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -170.5926 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 62.4735 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -117.1947 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -57.5017 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 122.8301 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -175.8019 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 4.5299 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.3294 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 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 -3.801964 0.229052 -0.143060 2 1 0 -3.370451 -0.712201 -0.426270 3 1 0 -3.653240 0.532647 0.877190 4 6 0 -4.476393 0.967852 -0.998611 5 1 0 -4.600578 0.634748 -2.013204 6 6 0 -5.097178 2.303192 -0.671755 7 1 0 -6.174425 2.250450 -0.808457 8 1 0 -4.911412 2.548871 0.367934 9 6 0 -4.536967 3.435627 -1.575336 10 1 0 -4.907776 4.387226 -1.204000 11 1 0 -3.455934 3.448155 -1.501553 12 6 0 -4.961349 3.268595 -3.014004 13 1 0 -6.023192 3.316242 -3.189225 14 6 0 -4.142256 3.069665 -4.025243 15 1 0 -3.077794 3.016045 -3.889174 16 1 0 -4.500890 2.955113 -5.030508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073485 0.000000 3 H 1.074801 1.824452 0.000000 4 C 1.316301 2.091235 2.094186 0.000000 5 H 2.073599 2.417818 3.043394 1.075072 0.000000 6 C 2.501830 3.483453 2.760256 1.508423 2.197681 7 H 3.187064 4.097029 3.485488 2.136476 2.557128 8 H 2.621746 3.693225 2.430534 2.134551 3.070880 9 C 3.588003 4.459326 3.901685 2.534993 2.835612 10 H 4.431571 5.382600 4.556642 3.452592 3.851009 11 H 3.511106 4.297918 3.767962 2.728770 3.080139 12 C 4.338815 5.007400 4.933351 3.096838 2.840582 13 H 4.872752 5.558714 5.468162 3.564591 3.255344 14 C 4.822471 5.277386 5.541611 3.699969 3.191737 15 H 4.724946 5.096780 5.405241 3.808743 3.392449 16 H 5.639774 5.993837 6.441098 4.495108 3.807644 6 7 8 9 10 6 C 0.000000 7 H 1.087167 0.000000 8 H 1.084353 1.751615 0.000000 9 C 1.553288 2.161947 2.168604 0.000000 10 H 2.159249 2.515286 2.418788 1.086706 0.000000 11 H 2.166376 3.050422 2.534188 1.083620 1.754490 12 C 2.537042 2.715255 3.458034 1.509227 2.128455 13 H 2.867303 2.612822 3.805035 2.197215 2.516402 14 C 3.570048 3.892112 4.490305 2.508340 3.206462 15 H 3.864952 4.434645 4.658688 2.767505 3.526915 16 H 4.447392 4.595975 5.429249 3.488611 4.105931 11 12 13 14 15 11 H 0.000000 12 C 2.141500 0.000000 13 H 3.075134 1.077257 0.000000 14 C 2.642594 1.316469 2.073076 0.000000 15 H 2.455696 2.092243 3.042271 1.074462 0.000000 16 H 3.713293 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 -2.537861 -0.683407 0.181314 2 1 0 -2.954723 -1.671073 0.125537 3 1 0 -3.142842 0.061503 0.665364 4 6 0 -1.352514 -0.402137 -0.317171 5 1 0 -0.772748 -1.174266 -0.789895 6 6 0 -0.702767 0.958082 -0.262641 7 1 0 -0.535784 1.325797 -1.272014 8 1 0 -1.362661 1.659562 0.235643 9 6 0 0.659636 0.916354 0.482222 10 1 0 1.009946 1.936311 0.616016 11 1 0 0.515199 0.482623 1.464693 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 5.195735 0.396779 0.399799 0.544567 -0.038969 -0.080365 2 H 0.396779 0.467841 -0.021971 -0.051774 -0.001941 0.002671 3 H 0.399799 -0.021971 0.472545 -0.054822 0.002189 -0.001840 4 C 0.544567 -0.051774 -0.054822 5.290726 0.394985 0.265652 5 H -0.038969 -0.001941 0.002189 0.394985 0.441876 -0.039533 6 C -0.080365 0.002671 -0.001840 0.265652 -0.039533 5.462640 7 H 0.000665 -0.000066 0.000083 -0.048365 -0.000048 0.383744 8 H 0.001973 0.000058 0.002396 -0.050614 0.002173 0.393966 9 C 0.000539 -0.000070 0.000012 -0.090468 -0.001727 0.248858 10 H -0.000026 0.000001 -0.000001 0.004085 0.000020 -0.044837 11 H 0.000863 -0.000011 0.000046 -0.000314 0.000339 -0.041349 12 C 0.000198 0.000001 -0.000001 -0.000164 0.004260 -0.091485 13 H 0.000000 0.000000 0.000000 0.000154 0.000078 0.000038 14 C 0.000054 0.000000 0.000000 0.000109 0.001675 0.000615 15 H 0.000004 0.000000 0.000000 0.000067 0.000050 0.000001 16 H 0.000000 0.000000 0.000000 0.000002 0.000035 -0.000071 7 8 9 10 11 12 1 C 0.000665 0.001973 0.000539 -0.000026 0.000863 0.000198 2 H -0.000066 0.000058 -0.000070 0.000001 -0.000011 0.000001 3 H 0.000083 0.002396 0.000012 -0.000001 0.000046 -0.000001 4 C -0.048365 -0.050614 -0.090468 0.004085 -0.000314 -0.000164 5 H -0.000048 0.002173 -0.001727 0.000020 0.000339 0.004260 6 C 0.383744 0.393966 0.248858 -0.044837 -0.041349 -0.091485 7 H 0.514251 -0.023279 -0.048720 -0.000456 0.003158 -0.001455 8 H -0.023279 0.491675 -0.037512 -0.002193 -0.000743 0.003526 9 C -0.048720 -0.037512 5.455974 0.386857 0.388730 0.270155 10 H -0.000456 -0.002193 0.386857 0.503813 -0.021915 -0.048691 11 H 0.003158 -0.000743 0.388730 -0.021915 0.489408 -0.048850 12 C -0.001455 0.003526 0.270155 -0.048691 -0.048850 5.288902 13 H 0.001979 -0.000037 -0.040629 -0.000655 0.002209 0.397758 14 C 0.000181 -0.000048 -0.078906 0.001061 0.001849 0.541970 15 H 0.000006 0.000000 -0.001786 0.000055 0.002247 -0.054380 16 H 0.000000 0.000001 0.002579 -0.000063 0.000054 -0.051578 13 14 15 16 1 C 0.000000 0.000054 0.000004 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000154 0.000109 0.000067 0.000002 5 H 0.000078 0.001675 0.000050 0.000035 6 C 0.000038 0.000615 0.000001 -0.000071 7 H 0.001979 0.000181 0.000006 0.000000 8 H -0.000037 -0.000048 0.000000 0.000001 9 C -0.040629 -0.078906 -0.001786 0.002579 10 H -0.000655 0.001061 0.000055 -0.000063 11 H 0.002209 0.001849 0.002247 0.000054 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 -0.421817 2 H 0.208481 3 H 0.201566 4 C -0.203826 5 H 0.234537 6 C -0.458705 7 H 0.218323 8 H 0.218662 9 C -0.453886 10 H 0.222947 11 H 0.224278 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 -0.011770 4 C 0.030711 6 C -0.021720 9 C -0.006662 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= 2.176648898501D+02 E-N=-9.735466230936D+02 KE= 2.312811561617D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RHF|3-21G|C6H10|SG2613|26-Oct-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||gauche3| |0,1|C,-3.8019642878,0.22905207,-0.1430599694|H,-3.3704505927,-0.71220 09287,-0.4262702547|H,-3.6532402814,0.5326467173,0.8771897198|C,-4.476 3934796,0.9678523765,-0.9986111023|H,-4.6005782119,0.6347480422,-2.013 2039413|C,-5.0971778505,2.3031919687,-0.6717545592|H,-6.1744253745,2.2 504502153,-0.8084568545|H,-4.9114118708,2.5488711665,0.3679344069|C,-4 .5369674917,3.4356268541,-1.5753359323|H,-4.9077757952,4.3872256047,-1 .2039998261|H,-3.4559344882,3.4481549433,-1.5015531808|C,-4.9613490932 ,3.2685946354,-3.0140039341|H,-6.0231917032,3.316241659,-3.189225016|C ,-4.1422563641,3.0696654629,-4.0252432593|H,-3.0777944351,3.0160447243 ,-3.8891738696|H,-4.5008897801,2.9551126187,-5.0305080271||Version=EM6 4W-G09RevD.01|State=1-A|HF=-231.6926612|RMSD=4.874e-009|RMSF=7.018e-00 6|Dipole=-0.0760182,0.1089509,0.0172549|Quadrupole=0.3177845,-1.310806 4,0.9930219,-1.0087201,0.4542731,1.1201695|PG=C01 [X(C6H10)]||@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 26 17:07:29 2015.