Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4780. 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 23-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Ch air and Boat Structures\B_TS_CHAIR_OPT_tsberny3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(ts,modredundant,noeigen) hf/3-21g geom=connectivity integral=gr id=ultrafine ---------------------------------------------------------------------- 1/5=1,11=1,18=120,38=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; 1/5=1,11=1,18=20/3(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; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.42907 -0.01406 0.29304 H 1.81158 -0.0045 1.29858 C 0.99357 1.21509 -0.25559 H 1.33863 2.12739 0.1984 H 0.88463 1.27911 -1.32325 C 1.06785 -1.20227 -0.25642 H 0.83384 -1.27291 -1.29998 H 1.33708 -2.1291 0.21566 C -1.42943 -0.0132 -0.29293 H -1.81252 -0.00337 -1.29823 C -0.99275 1.21554 0.2555 H -1.33725 2.12826 -0.19798 H -0.88264 1.27936 1.32305 C -1.06855 -1.20165 0.25635 H -0.83363 -1.27252 1.2997 H -1.33828 -2.12836 -0.21568 Add virtual bond connecting atoms C11 and C3 Dist= 3.88D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.15D+00. The following ModRedundant input section has been read: B 3 11 D B 6 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 estimate D2E/DX2 ! ! R2 R(1,3) 1.4147 estimate D2E/DX2 ! ! R3 R(1,6) 1.358 estimate D2E/DX2 ! ! R4 R(3,4) 1.0759 estimate D2E/DX2 ! ! R5 R(3,5) 1.0751 estimate D2E/DX2 ! ! R6 R(3,11) 2.051 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.0718 estimate D2E/DX2 ! ! R8 R(6,8) 1.0744 estimate D2E/DX2 ! ! R9 R(6,14) 2.1971 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.0759 estimate D2E/DX2 ! ! R11 R(9,11) 1.4147 estimate D2E/DX2 ! ! R12 R(9,14) 1.3581 estimate D2E/DX2 ! ! R13 R(11,12) 1.0758 estimate D2E/DX2 ! ! R14 R(11,13) 1.0751 estimate D2E/DX2 ! ! R15 R(14,15) 1.0718 estimate D2E/DX2 ! ! R16 R(14,16) 1.0744 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.6564 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.7175 estimate D2E/DX2 ! ! A3 A(3,1,6) 121.4261 estimate D2E/DX2 ! ! A4 A(1,3,4) 118.3185 estimate D2E/DX2 ! ! A5 A(1,3,5) 117.9075 estimate D2E/DX2 ! ! A6 A(1,3,11) 101.6352 estimate D2E/DX2 ! ! A7 A(4,3,5) 113.6438 estimate D2E/DX2 ! ! A8 A(4,3,11) 101.8451 estimate D2E/DX2 ! ! A9 A(5,3,11) 98.5873 estimate D2E/DX2 ! ! A10 A(1,6,7) 120.6418 estimate D2E/DX2 ! ! A11 A(1,6,8) 120.6868 estimate D2E/DX2 ! ! A12 A(1,6,14) 99.4374 estimate D2E/DX2 ! ! A13 A(7,6,8) 115.1929 estimate D2E/DX2 ! ! A14 A(7,6,14) 90.857 estimate D2E/DX2 ! ! A15 A(8,6,14) 98.1267 estimate D2E/DX2 ! ! A16 A(10,9,11) 117.66 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.7213 estimate D2E/DX2 ! ! A18 A(11,9,14) 121.4176 estimate D2E/DX2 ! ! A19 A(3,11,9) 101.6621 estimate D2E/DX2 ! ! A20 A(3,11,12) 101.845 estimate D2E/DX2 ! ! A21 A(3,11,13) 98.5259 estimate D2E/DX2 ! ! A22 A(9,11,12) 118.3357 estimate D2E/DX2 ! ! A23 A(9,11,13) 117.9125 estimate D2E/DX2 ! ! A24 A(12,11,13) 113.641 estimate D2E/DX2 ! ! A25 A(6,14,9) 99.453 estimate D2E/DX2 ! ! A26 A(6,14,15) 90.8042 estimate D2E/DX2 ! ! A27 A(6,14,16) 98.1248 estimate D2E/DX2 ! ! A28 A(9,14,15) 120.6518 estimate D2E/DX2 ! ! A29 A(9,14,16) 120.6905 estimate D2E/DX2 ! ! A30 A(15,14,16) 115.1929 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 19.2516 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 162.4701 estimate D2E/DX2 ! ! D3 D(2,1,3,11) -91.1759 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -177.8227 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -34.6042 estimate D2E/DX2 ! ! D6 D(6,1,3,11) 71.7498 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -170.1001 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -12.15 estimate D2E/DX2 ! ! D9 D(2,1,6,14) 93.2335 estimate D2E/DX2 ! ! D10 D(3,1,6,7) 27.1498 estimate D2E/DX2 ! ! D11 D(3,1,6,8) -174.9002 estimate D2E/DX2 ! ! D12 D(3,1,6,14) -69.5167 estimate D2E/DX2 ! ! D13 D(1,3,11,9) -55.0108 estimate D2E/DX2 ! ! D14 D(1,3,11,12) -177.5906 estimate D2E/DX2 ! ! D15 D(1,3,11,13) 65.9381 estimate D2E/DX2 ! ! D16 D(4,3,11,9) -177.5617 estimate D2E/DX2 ! ! D17 D(4,3,11,12) 59.8585 estimate D2E/DX2 ! ! D18 D(4,3,11,13) -56.6128 estimate D2E/DX2 ! ! D19 D(5,3,11,9) 65.9451 estimate D2E/DX2 ! ! D20 D(5,3,11,12) -56.6347 estimate D2E/DX2 ! ! D21 D(5,3,11,13) -173.106 estimate D2E/DX2 ! ! D22 D(1,6,14,9) 54.989 estimate D2E/DX2 ! ! D23 D(1,6,14,15) -66.2913 estimate D2E/DX2 ! ! D24 D(1,6,14,16) 178.1123 estimate D2E/DX2 ! ! D25 D(7,6,14,9) -66.29 estimate D2E/DX2 ! ! D26 D(7,6,14,15) 172.4297 estimate D2E/DX2 ! ! D27 D(7,6,14,16) 56.8332 estimate D2E/DX2 ! ! D28 D(8,6,14,9) 178.1046 estimate D2E/DX2 ! ! D29 D(8,6,14,15) 56.8243 estimate D2E/DX2 ! ! D30 D(8,6,14,16) -58.7721 estimate D2E/DX2 ! ! D31 D(10,9,11,3) -91.2003 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 19.2518 estimate D2E/DX2 ! ! D33 D(10,9,11,13) 162.5005 estimate D2E/DX2 ! ! D34 D(14,9,11,3) 71.7221 estimate D2E/DX2 ! ! D35 D(14,9,11,12) -177.8258 estimate D2E/DX2 ! ! D36 D(14,9,11,13) -34.5771 estimate D2E/DX2 ! ! D37 D(10,9,14,6) 93.2637 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -170.1205 estimate D2E/DX2 ! ! D39 D(10,9,14,16) -12.129 estimate D2E/DX2 ! ! D40 D(11,9,14,6) -69.483 estimate D2E/DX2 ! ! D41 D(11,9,14,15) 27.1328 estimate D2E/DX2 ! ! D42 D(11,9,14,16) -174.8757 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429070 -0.014062 0.293039 2 1 0 1.811579 -0.004501 1.298576 3 6 0 0.993572 1.215085 -0.255590 4 1 0 1.338627 2.127388 0.198396 5 1 0 0.884633 1.279114 -1.323251 6 6 0 1.067848 -1.202274 -0.256417 7 1 0 0.833844 -1.272905 -1.299977 8 1 0 1.337078 -2.129098 0.215659 9 6 0 -1.429426 -0.013200 -0.292931 10 1 0 -1.812523 -0.003365 -1.298227 11 6 0 -0.992754 1.215544 0.255503 12 1 0 -1.337245 2.128255 -0.197980 13 1 0 -0.882638 1.279357 1.323046 14 6 0 -1.068553 -1.201653 0.256352 15 1 0 -0.833625 -1.272520 1.299702 16 1 0 -1.338275 -2.128363 -0.215679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075876 0.000000 3 C 1.414728 2.138214 0.000000 4 H 2.145448 2.445206 1.075855 0.000000 5 H 2.140353 3.062821 1.075113 1.800302 0.000000 6 C 1.358025 2.099000 2.418500 3.371472 2.707211 7 H 2.115817 3.052424 2.703026 3.749923 2.552630 8 H 2.118449 2.431414 3.394648 4.256521 3.766810 9 C 2.917938 3.610690 2.716799 3.533502 2.843678 10 H 3.611117 4.458419 3.232009 4.087754 2.986642 11 C 2.716353 3.231222 2.051026 2.504008 2.453790 12 H 3.533146 4.086982 2.503978 2.705070 2.631353 13 H 2.842154 2.984576 2.452832 2.630211 3.182159 14 C 2.765834 3.288550 3.217929 4.108575 3.530480 15 H 2.777926 2.933424 3.456264 4.182216 4.042664 16 H 3.519554 4.089662 4.076487 5.044668 4.216507 6 7 8 9 10 6 C 0.000000 7 H 1.071804 0.000000 8 H 1.074404 1.812033 0.000000 9 C 2.766154 2.779099 3.519834 0.000000 10 H 3.289269 2.935131 4.090303 1.075862 0.000000 11 C 3.217761 3.456640 4.076314 1.414664 2.138186 12 H 4.108566 4.182812 5.044616 2.145540 2.445452 13 H 3.529531 4.042351 4.215568 2.140342 3.062864 14 C 2.197076 2.458933 2.578540 1.358073 2.099072 15 H 2.458056 3.088492 2.573097 2.115974 3.052578 16 H 2.578513 2.574026 2.709902 2.118535 2.431551 11 12 13 14 15 11 C 0.000000 12 H 1.075808 0.000000 13 H 1.075103 1.800226 0.000000 14 C 2.418385 3.371483 2.706993 0.000000 15 H 2.702987 3.749927 2.552454 1.071817 0.000000 16 H 3.394571 4.256655 3.766674 1.074409 1.812048 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429070 -0.014062 -0.293039 2 1 0 -1.811579 -0.004501 -1.298576 3 6 0 -0.993572 1.215085 0.255590 4 1 0 -1.338627 2.127388 -0.198396 5 1 0 -0.884633 1.279114 1.323251 6 6 0 -1.067848 -1.202274 0.256417 7 1 0 -0.833844 -1.272905 1.299977 8 1 0 -1.337078 -2.129098 -0.215659 9 6 0 1.429426 -0.013200 0.292931 10 1 0 1.812523 -0.003365 1.298227 11 6 0 0.992754 1.215544 -0.255503 12 1 0 1.337245 2.128255 0.197980 13 1 0 0.882638 1.279357 -1.323046 14 6 0 1.068553 -1.201653 -0.256352 15 1 0 0.833625 -1.272520 -1.299702 16 1 0 1.338275 -2.128363 0.215679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5676639 3.8112176 2.3854607 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 229.2983481159 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= 1.10D-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=4724551. 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) = -231.620843127 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0020 ********************************************************************** 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 -- -11.17441 -11.17396 -11.16524 -11.16453 -11.15219 Alpha occ. eigenvalues -- -11.15218 -1.09338 -1.03657 -0.94617 -0.87589 Alpha occ. eigenvalues -- -0.76040 -0.74718 -0.65350 -0.63433 -0.60409 Alpha occ. eigenvalues -- -0.57605 -0.52922 -0.51263 -0.50092 -0.49976 Alpha occ. eigenvalues -- -0.47907 -0.31918 -0.29655 Alpha virt. eigenvalues -- 0.16086 0.18025 0.28147 0.28813 0.31167 Alpha virt. eigenvalues -- 0.32697 0.32903 0.33050 0.37727 0.38067 Alpha virt. eigenvalues -- 0.38606 0.38799 0.41635 0.53295 0.53814 Alpha virt. eigenvalues -- 0.57970 0.58230 0.87613 0.87733 0.89439 Alpha virt. eigenvalues -- 0.93593 0.97963 0.99186 1.06575 1.06852 Alpha virt. eigenvalues -- 1.07088 1.08487 1.12832 1.13402 1.19112 Alpha virt. eigenvalues -- 1.25069 1.29276 1.30085 1.32079 1.33699 Alpha virt. eigenvalues -- 1.34638 1.38245 1.40430 1.41423 1.43578 Alpha virt. eigenvalues -- 1.46046 1.49901 1.61000 1.65055 1.65464 Alpha virt. eigenvalues -- 1.76446 1.90494 1.98158 2.26405 2.27016 Alpha virt. eigenvalues -- 2.69816 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.286899 0.406463 0.391769 -0.044049 -0.050315 0.484113 2 H 0.406463 0.465522 -0.040043 -0.002222 0.002175 -0.042621 3 C 0.391769 -0.040043 5.326097 0.386688 0.393056 -0.107705 4 H -0.044049 -0.002222 0.386688 0.477084 -0.024087 0.003279 5 H -0.050315 0.002175 0.393056 -0.024087 0.478423 0.000815 6 C 0.484113 -0.042621 -0.107705 0.003279 0.000815 5.330331 7 H -0.051703 0.002256 0.000148 -0.000021 0.001811 0.400729 8 H -0.047018 -0.002243 0.003065 -0.000059 -0.000025 0.390729 9 C -0.041169 0.000020 -0.049123 0.000882 -0.003693 -0.038412 10 H 0.000020 0.000004 0.000385 -0.000013 0.000288 0.000003 11 C -0.049184 0.000386 0.165029 -0.012128 -0.017648 -0.016308 12 H 0.000882 -0.000013 -0.012121 -0.000013 -0.000271 0.000161 13 H -0.003710 0.000289 -0.017706 -0.000271 0.000750 0.000373 14 C -0.038449 0.000003 -0.016305 0.000161 0.000372 0.029028 15 H -0.005427 0.000336 0.000362 -0.000008 0.000001 -0.012958 16 H 0.000617 -0.000009 0.000110 0.000000 -0.000006 -0.004452 7 8 9 10 11 12 1 C -0.051703 -0.047018 -0.041169 0.000020 -0.049184 0.000882 2 H 0.002256 -0.002243 0.000020 0.000004 0.000386 -0.000013 3 C 0.000148 0.003065 -0.049123 0.000385 0.165029 -0.012121 4 H -0.000021 -0.000059 0.000882 -0.000013 -0.012128 -0.000013 5 H 0.001811 -0.000025 -0.003693 0.000288 -0.017648 -0.000271 6 C 0.400729 0.390729 -0.038412 0.000003 -0.016308 0.000161 7 H 0.465379 -0.023613 -0.005407 0.000334 0.000362 -0.000008 8 H -0.023613 0.468279 0.000616 -0.000009 0.000110 0.000000 9 C -0.005407 0.000616 5.286773 0.406465 0.391770 -0.044023 10 H 0.000334 -0.000009 0.406465 0.465469 -0.040037 -0.002219 11 C 0.000362 0.000110 0.391770 -0.040037 5.326039 0.386703 12 H -0.000008 0.000000 -0.044023 -0.002219 0.386703 0.477006 13 H 0.000001 -0.000006 -0.050318 0.002174 0.393065 -0.024087 14 C -0.012919 -0.004461 0.484142 -0.042598 -0.107718 0.003278 15 H 0.000656 -0.000424 -0.051684 0.002254 0.000153 -0.000021 16 H -0.000423 -0.000172 -0.047006 -0.002241 0.003065 -0.000059 13 14 15 16 1 C -0.003710 -0.038449 -0.005427 0.000617 2 H 0.000289 0.000003 0.000336 -0.000009 3 C -0.017706 -0.016305 0.000362 0.000110 4 H -0.000271 0.000161 -0.000008 0.000000 5 H 0.000750 0.000372 0.000001 -0.000006 6 C 0.000373 0.029028 -0.012958 -0.004452 7 H 0.000001 -0.012919 0.000656 -0.000423 8 H -0.000006 -0.004461 -0.000424 -0.000172 9 C -0.050318 0.484142 -0.051684 -0.047006 10 H 0.002174 -0.042598 0.002254 -0.002241 11 C 0.393065 -0.107718 0.000153 0.003065 12 H -0.024087 0.003278 -0.000021 -0.000059 13 H 0.478450 0.000820 0.001811 -0.000025 14 C 0.000820 5.330231 0.400741 0.390722 15 H 0.001811 0.400741 0.465373 -0.023613 16 H -0.000025 0.390722 -0.023613 0.468253 Mulliken charges: 1 1 C -0.239738 2 H 0.209697 3 C -0.423705 4 H 0.214777 5 H 0.218354 6 C -0.417105 7 H 0.222418 8 H 0.215231 9 C -0.239831 10 H 0.209723 11 C -0.423660 12 H 0.214805 13 H 0.218390 14 C -0.417045 15 H 0.222450 16 H 0.215240 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030041 3 C 0.009427 6 C 0.020544 9 C -0.030109 11 C 0.009535 14 C 0.020645 Electronic spatial extent (au): = 584.6056 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= -0.0472 Z= 0.0000 Tot= 0.0472 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0861 YY= -35.7033 ZZ= -36.7673 XY= -0.0024 XZ= 2.0022 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2338 YY= 3.1489 ZZ= 2.0849 XY= -0.0024 XZ= 2.0022 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.3684 ZZZ= 0.0013 XYY= 0.0000 XXY= 1.1419 XXZ= 0.0080 XZZ= -0.0050 YZZ= -0.1550 YYZ= -0.0006 XYZ= -0.2642 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -425.7357 YYYY= -308.9708 ZZZZ= -86.8943 XXXY= -0.0173 XXXZ= 13.6969 YYYX= -0.0020 YYYZ= 0.0018 ZZZX= 2.7607 ZZZY= 0.0014 XXYY= -114.5141 XXZZ= -76.5674 YYZZ= -68.9617 XXYZ= 0.0014 YYXZ= 4.0985 ZZXY= -0.0015 N-N= 2.292983481159D+02 E-N=-9.969014924334D+02 KE= 2.311579528245D+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 0.000043023 0.000047719 -0.000012400 2 1 -0.000003636 -0.000002446 0.000008370 3 6 -0.027372627 -0.000036151 0.007088362 4 1 -0.000013919 0.000000069 0.000001584 5 1 -0.000025460 0.000012543 -0.000000821 6 6 0.012154611 -0.000028281 -0.002956546 7 1 -0.000026927 0.000000232 -0.000008388 8 1 0.000018303 -0.000001979 0.000012126 9 6 0.000006606 -0.000020031 0.000015557 10 1 -0.000002805 -0.000007569 -0.000010099 11 6 0.027447925 0.000017281 -0.007046070 12 1 -0.000014306 0.000013976 -0.000024833 13 1 -0.000036954 0.000009522 0.000012569 14 6 -0.012103048 -0.000020709 0.002925628 15 1 -0.000033945 0.000010882 -0.000000635 16 1 -0.000036841 0.000004940 -0.000004402 ------------------------------------------------------------------- Cartesian Forces: Max 0.027447925 RMS 0.006314790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025477039 RMS 0.003094793 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071396 RMS(Int)= 0.00014034 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428456 -0.014027 0.293133 2 1 0 1.811008 -0.004412 1.298653 3 6 0 0.992381 1.215031 -0.255278 4 1 0 1.337172 2.127388 0.198799 5 1 0 0.883399 1.279091 -1.322933 6 6 0 1.067736 -1.202305 -0.256494 7 1 0 0.833687 -1.272925 -1.300044 8 1 0 1.337292 -2.129093 0.215467 9 6 0 -1.428812 -0.013165 -0.293025 10 1 0 -1.811952 -0.003276 -1.298303 11 6 0 -0.991563 1.215489 0.255191 12 1 0 -1.335790 2.128254 -0.198383 13 1 0 -0.881404 1.279333 1.322728 14 6 0 -1.068441 -1.201684 0.256429 15 1 0 -0.833468 -1.272540 1.299769 16 1 0 -1.338489 -2.128358 -0.215487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075876 0.000000 3 C 1.414743 2.138198 0.000000 4 H 2.145435 2.445152 1.075855 0.000000 5 H 2.140306 3.062768 1.075113 1.800329 0.000000 6 C 1.358018 2.099019 2.418510 3.371460 2.707139 7 H 2.115842 3.052459 2.703080 3.749954 2.552603 8 H 2.118454 2.431454 3.394661 4.256513 3.766751 9 C 2.916773 3.609702 2.715155 3.531930 2.841999 10 H 3.610129 4.457581 3.230550 4.086322 2.984961 11 C 2.714708 3.229764 2.048563 2.501549 2.451531 12 H 3.531574 4.085550 2.501518 2.702310 2.628781 13 H 2.840476 2.982896 2.450573 2.627640 3.180260 14 C 2.765207 3.287996 3.217039 4.107677 3.529633 15 H 2.777314 2.932816 3.455417 4.181307 4.041908 16 H 3.519243 4.089388 4.075878 5.044023 4.215914 6 7 8 9 10 6 C 0.000000 7 H 1.071804 0.000000 8 H 1.074404 1.812020 0.000000 9 C 2.765527 2.778486 3.519523 0.000000 10 H 3.288714 2.934522 4.090029 1.075862 0.000000 11 C 3.216871 3.455792 4.075705 1.414680 2.138170 12 H 4.107668 4.181902 5.043971 2.145527 2.445399 13 H 3.528685 4.041595 4.214974 2.140295 3.062811 14 C 2.196893 2.458816 2.578627 1.358066 2.099091 15 H 2.457939 3.088436 2.573246 2.115999 3.052613 16 H 2.578599 2.574176 2.710263 2.118539 2.431591 11 12 13 14 15 11 C 0.000000 12 H 1.075808 0.000000 13 H 1.075103 1.800253 0.000000 14 C 2.418395 3.371471 2.706921 0.000000 15 H 2.703040 3.749958 2.552427 1.071817 0.000000 16 H 3.394585 4.256647 3.766615 1.074409 1.812035 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428456 -0.014019 -0.293133 2 1 0 -1.811009 -0.004405 -1.298653 3 6 0 -0.992383 1.215039 0.255278 4 1 0 -1.337177 2.127396 -0.198799 5 1 0 -0.883402 1.279100 1.322933 6 6 0 -1.067733 -1.202296 0.256494 7 1 0 -0.833685 -1.272915 1.300044 8 1 0 -1.337288 -2.129085 -0.215467 9 6 0 1.428812 -0.013151 0.293025 10 1 0 1.811952 -0.003261 1.298304 11 6 0 0.991560 1.215502 -0.255191 12 1 0 1.335786 2.128268 0.198383 13 1 0 0.881401 1.279346 -1.322728 14 6 0 1.068443 -1.201671 -0.256429 15 1 0 0.833471 -1.272527 -1.299769 16 1 0 1.338493 -2.128344 0.215487 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5678076 3.8147487 2.3868383 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 229.3396404825 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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\B_TS_CHAIR_OPT_tsberny3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000013 -0.000001 Ang= 0.00 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=4724551. 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) = -231.620970231 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0020 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 0.000178520 -0.000210228 -0.000013969 2 1 -0.000003737 -0.000011454 0.000009335 3 6 -0.027551764 0.000086911 0.007024671 4 1 0.000043589 0.000000619 -0.000024571 5 1 0.000063629 0.000026735 -0.000021090 6 6 0.012349425 0.000099629 -0.002921617 7 1 -0.000039172 0.000001734 -0.000001362 8 1 0.000005441 -0.000002401 0.000022556 9 6 -0.000128942 -0.000277815 0.000017131 10 1 -0.000002711 -0.000016565 -0.000011071 11 6 0.027627297 0.000140335 -0.006982617 12 1 -0.000071838 0.000014582 0.000001358 13 1 -0.000126227 0.000023782 0.000032983 14 6 -0.012297795 0.000107259 0.002890770 15 1 -0.000021713 0.000012359 -0.000007678 16 1 -0.000024001 0.000004518 -0.000014829 ------------------------------------------------------------------- Cartesian Forces: Max 0.027627297 RMS 0.006359639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025364435 RMS 0.003091057 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072240 RMS(Int)= 0.00013975 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429713 -0.014027 0.292944 2 1 0 1.812173 -0.004410 1.298499 3 6 0 0.993687 1.215030 -0.255511 4 1 0 1.338436 2.127387 0.198598 5 1 0 0.884804 1.279090 -1.323176 6 6 0 1.069044 -1.202305 -0.256711 7 1 0 0.835090 -1.272925 -1.300283 8 1 0 1.338558 -2.129093 0.215274 9 6 0 -1.430069 -0.013165 -0.292836 10 1 0 -1.813117 -0.003273 -1.298151 11 6 0 -0.992869 1.215489 0.255424 12 1 0 -1.337054 2.128254 -0.198182 13 1 0 -0.882809 1.279333 1.322971 14 6 0 -1.069749 -1.201684 0.256646 15 1 0 -0.834871 -1.272540 1.300008 16 1 0 -1.339755 -2.128358 -0.215294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075876 0.000000 3 C 1.414745 2.138201 0.000000 4 H 2.145434 2.445152 1.075855 0.000000 5 H 2.140309 3.062771 1.075113 1.800329 0.000000 6 C 1.358016 2.099017 2.418510 3.371458 2.707142 7 H 2.115839 3.052456 2.703076 3.749950 2.552603 8 H 2.118454 2.431454 3.394663 4.256513 3.766754 9 C 2.919159 3.611725 2.717434 3.533849 2.844321 10 H 3.612152 4.459296 3.232569 4.088063 2.987283 11 C 2.716987 3.231783 2.051209 2.503950 2.453911 12 H 3.533493 4.087290 2.503920 2.704752 2.631225 13 H 2.842797 2.985218 2.452953 2.630083 3.182224 14 C 2.767518 3.290046 3.218785 4.109189 3.531339 15 H 2.779635 2.935132 3.457060 4.182806 4.043414 16 H 3.521172 4.091133 4.077353 5.045332 4.217436 6 7 8 9 10 6 C 0.000000 7 H 1.071804 0.000000 8 H 1.074404 1.812020 0.000000 9 C 2.767838 2.780808 3.521452 0.000000 10 H 3.290764 2.936839 4.091775 1.075862 0.000000 11 C 3.218617 3.457436 4.077179 1.414681 2.138173 12 H 4.109180 4.183402 5.045280 2.145527 2.445399 13 H 3.530391 4.043101 4.216496 2.140298 3.062814 14 C 2.199540 2.461202 2.581036 1.358064 2.099089 15 H 2.460325 3.090353 2.575680 2.115996 3.052610 16 H 2.581008 2.576609 2.712701 2.118540 2.431591 11 12 13 14 15 11 C 0.000000 12 H 1.075808 0.000000 13 H 1.075103 1.800253 0.000000 14 C 2.418395 3.371469 2.706925 0.000000 15 H 2.703036 3.749955 2.552427 1.071817 0.000000 16 H 3.394586 4.256647 3.766619 1.074409 1.812035 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429713 -0.014011 -0.292944 2 1 0 -1.812173 -0.004393 -1.298499 3 6 0 -0.993683 1.215044 0.255511 4 1 0 -1.338429 2.127402 -0.198598 5 1 0 -0.884800 1.279104 1.323176 6 6 0 -1.069048 -1.202291 0.256711 7 1 0 -0.835095 -1.272912 1.300283 8 1 0 -1.338565 -2.129078 -0.215274 9 6 0 1.430069 -0.013158 0.292836 10 1 0 1.813117 -0.003268 1.298151 11 6 0 0.992873 1.215497 -0.255424 12 1 0 1.337061 2.128261 0.198182 13 1 0 0.882813 1.279341 -1.322971 14 6 0 1.069745 -1.201676 -0.256646 15 1 0 0.834867 -1.272532 -1.300008 16 1 0 1.339748 -2.128351 0.215294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5676616 3.8075134 2.3840439 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 229.2579519630 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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\B_TS_CHAIR_OPT_tsberny3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000027 0.000003 Ang= 0.00 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=4724551. 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) = -231.620891302 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0020 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 -0.000109700 -0.000189517 -0.000001650 2 1 0.000001408 -0.000010213 0.000006405 3 6 -0.027556295 0.000080773 0.007055875 4 1 0.000001633 0.000001620 -0.000012818 5 1 -0.000012931 0.000018892 -0.000006440 6 6 0.012263524 0.000079477 -0.002882680 7 1 -0.000116914 0.000012327 0.000011540 8 1 -0.000016171 -0.000001617 0.000029401 9 6 0.000158998 -0.000257262 0.000004855 10 1 -0.000007851 -0.000015320 -0.000008143 11 6 0.027631720 0.000134038 -0.007013672 12 1 -0.000029850 0.000015538 -0.000010431 13 1 -0.000049458 0.000015848 0.000018206 14 6 -0.012211970 0.000087153 0.002851917 15 1 0.000056238 0.000022954 -0.000020681 16 1 -0.000002381 0.000005307 -0.000021684 ------------------------------------------------------------------- Cartesian Forces: Max 0.027631720 RMS 0.006354150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025643181 RMS 0.003105010 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.03810 0.00787 0.01575 0.01974 0.02298 Eigenvalues --- 0.02382 0.03441 0.04621 0.05887 0.06203 Eigenvalues --- 0.06261 0.06402 0.06828 0.07192 0.07310 Eigenvalues --- 0.07803 0.07812 0.08124 0.08463 0.08773 Eigenvalues --- 0.09028 0.09755 0.11339 0.14231 0.15035 Eigenvalues --- 0.15365 0.16926 0.22056 0.36497 0.36499 Eigenvalues --- 0.36500 0.36506 0.36592 0.36595 0.36678 Eigenvalues --- 0.36679 0.37002 0.37003 0.41075 0.43127 Eigenvalues --- 0.51237 0.52533 Eigenvectors required to have negative eigenvalues: R6 R9 A6 A19 A12 1 0.64988 -0.56332 -0.11061 -0.11054 0.10857 A25 D35 D4 R2 R11 1 0.10850 -0.10355 -0.10352 -0.09880 -0.09878 RFO step: Lambda0=1.273611063D-02 Lambda=-3.19443353D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.601 Iteration 1 RMS(Cart)= 0.02326779 RMS(Int)= 0.00628398 Iteration 2 RMS(Cart)= 0.00866588 RMS(Int)= 0.00047648 Iteration 3 RMS(Cart)= 0.00001552 RMS(Int)= 0.00047639 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 0.00001 0.00000 -0.00002 -0.00002 2.03309 R2 2.67345 0.00022 0.00000 -0.02912 -0.02908 2.64437 R3 2.56629 -0.00007 0.00000 0.02395 0.02392 2.59021 R4 2.03307 0.00000 0.00000 -0.00057 -0.00057 2.03250 R5 2.03167 0.00000 0.00000 -0.00152 -0.00152 2.03015 R6 3.87588 -0.02548 0.00000 0.08723 0.08720 3.96308 R7 2.02542 0.00001 0.00000 0.00039 0.00039 2.02581 R8 2.03033 0.00001 0.00000 0.00012 0.00012 2.03044 R9 4.15187 0.00971 0.00000 -0.26068 -0.26065 3.89122 R10 2.03309 0.00001 0.00000 -0.00002 -0.00002 2.03307 R11 2.67333 0.00028 0.00000 -0.02905 -0.02901 2.64431 R12 2.56639 -0.00011 0.00000 0.02389 0.02386 2.59024 R13 2.03298 0.00003 0.00000 -0.00052 -0.00052 2.03246 R14 2.03165 0.00001 0.00000 -0.00152 -0.00152 2.03013 R15 2.02544 -0.00001 0.00000 0.00035 0.00035 2.02579 R16 2.03034 0.00001 0.00000 0.00011 0.00011 2.03045 A1 2.05349 -0.00036 0.00000 0.00008 0.00005 2.05354 A2 2.07201 0.00035 0.00000 0.00230 0.00222 2.07423 A3 2.11928 0.00001 0.00000 -0.00904 -0.00922 2.11006 A4 2.06505 -0.00035 0.00000 0.00922 0.00884 2.07389 A5 2.05787 -0.00078 0.00000 0.01288 0.01214 2.07001 A6 1.77387 0.00365 0.00000 -0.02116 -0.02101 1.75286 A7 1.98346 0.00037 0.00000 0.01036 0.00994 1.99339 A8 1.77753 -0.00214 0.00000 -0.00371 -0.00361 1.77392 A9 1.72067 -0.00042 0.00000 -0.02796 -0.02792 1.69275 A10 2.10560 0.00044 0.00000 -0.01165 -0.01395 2.09164 A11 2.10638 0.00014 0.00000 -0.00891 -0.00977 2.09661 A12 1.73551 -0.00355 0.00000 0.04220 0.04234 1.77785 A13 2.01050 -0.00018 0.00000 -0.01069 -0.01161 1.99888 A14 1.58575 0.00039 0.00000 0.04268 0.04286 1.62862 A15 1.71263 0.00228 0.00000 -0.00110 -0.00099 1.71165 A16 2.05355 -0.00037 0.00000 0.00010 0.00006 2.05362 A17 2.07208 0.00032 0.00000 0.00227 0.00218 2.07426 A18 2.11914 0.00005 0.00000 -0.00898 -0.00916 2.10997 A19 1.77434 0.00360 0.00000 -0.02133 -0.02119 1.75315 A20 1.77753 -0.00212 0.00000 -0.00366 -0.00357 1.77396 A21 1.71960 -0.00035 0.00000 -0.02761 -0.02757 1.69203 A22 2.06535 -0.00036 0.00000 0.00908 0.00870 2.07405 A23 2.05796 -0.00079 0.00000 0.01286 0.01212 2.07008 A24 1.98341 0.00037 0.00000 0.01037 0.00995 1.99336 A25 1.73578 -0.00358 0.00000 0.04207 0.04221 1.77800 A26 1.58483 0.00045 0.00000 0.04314 0.04333 1.62816 A27 1.71260 0.00229 0.00000 -0.00103 -0.00091 1.71169 A28 2.10577 0.00042 0.00000 -0.01171 -0.01404 2.09173 A29 2.10645 0.00014 0.00000 -0.00892 -0.00979 2.09665 A30 2.01050 -0.00018 0.00000 -0.01070 -0.01163 1.99886 D1 0.33600 0.00097 0.00000 -0.02426 -0.02443 0.31158 D2 2.83564 -0.00012 0.00000 0.03162 0.03177 2.86740 D3 -1.59132 0.00133 0.00000 -0.00985 -0.00998 -1.60130 D4 -3.10359 0.00099 0.00000 -0.04895 -0.04908 3.13052 D5 -0.60396 -0.00010 0.00000 0.00693 0.00712 -0.59684 D6 1.25227 0.00135 0.00000 -0.03455 -0.03463 1.21764 D7 -2.96881 -0.00021 0.00000 0.04788 0.04745 -2.92136 D8 -0.21206 0.00095 0.00000 -0.04956 -0.04931 -0.26137 D9 1.62723 0.00141 0.00000 -0.02598 -0.02593 1.60130 D10 0.47385 -0.00012 0.00000 0.07322 0.07277 0.54662 D11 -3.05258 0.00104 0.00000 -0.02421 -0.02399 -3.07657 D12 -1.21330 0.00150 0.00000 -0.00063 -0.00060 -1.21390 D13 -0.96012 0.00024 0.00000 -0.00372 -0.00399 -0.96411 D14 -3.09954 0.00006 0.00000 -0.00410 -0.00425 -3.10379 D15 1.15084 0.00036 0.00000 -0.00555 -0.00555 1.14529 D16 -3.09904 0.00004 0.00000 -0.00432 -0.00446 -3.10350 D17 1.04473 -0.00013 0.00000 -0.00470 -0.00472 1.04000 D18 -0.98808 0.00017 0.00000 -0.00615 -0.00602 -0.99410 D19 1.15096 0.00036 0.00000 -0.00561 -0.00561 1.14535 D20 -0.98846 0.00019 0.00000 -0.00600 -0.00587 -0.99433 D21 -3.02127 0.00049 0.00000 -0.00745 -0.00717 -3.02844 D22 0.95974 0.00037 0.00000 -0.00187 -0.00109 0.95865 D23 -1.15700 0.00027 0.00000 -0.00361 -0.00373 -1.16073 D24 3.10865 0.00019 0.00000 0.00019 0.00062 3.10927 D25 -1.15698 0.00027 0.00000 -0.00364 -0.00376 -1.16073 D26 3.00947 0.00017 0.00000 -0.00538 -0.00640 3.00307 D27 0.99193 0.00009 0.00000 -0.00158 -0.00204 0.98988 D28 3.10851 0.00019 0.00000 0.00021 0.00065 3.10916 D29 0.99177 0.00010 0.00000 -0.00153 -0.00199 0.98978 D30 -1.02577 0.00001 0.00000 0.00227 0.00236 -1.02341 D31 -1.59175 0.00134 0.00000 -0.00976 -0.00989 -1.60163 D32 0.33601 0.00097 0.00000 -0.02429 -0.02446 0.31155 D33 2.83617 -0.00015 0.00000 0.03141 0.03155 2.86772 D34 1.25179 0.00138 0.00000 -0.03434 -0.03442 1.21737 D35 -3.10365 0.00100 0.00000 -0.04887 -0.04899 3.13055 D36 -0.60348 -0.00012 0.00000 0.00684 0.00703 -0.59646 D37 1.62776 0.00139 0.00000 -0.02609 -0.02603 1.60173 D38 -2.96916 -0.00019 0.00000 0.04823 0.04780 -2.92137 D39 -0.21169 0.00094 0.00000 -0.04967 -0.04942 -0.26112 D40 -1.21271 0.00147 0.00000 -0.00087 -0.00084 -1.21355 D41 0.47356 -0.00010 0.00000 0.07345 0.07299 0.54655 D42 -3.05216 0.00102 0.00000 -0.02445 -0.02423 -3.07639 Item Value Threshold Converged? Maximum Force 0.025477 0.000450 NO RMS Force 0.003095 0.000300 NO Maximum Displacement 0.128396 0.001800 NO RMS Displacement 0.030517 0.001200 NO Predicted change in Energy= 4.542413D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419967 -0.009148 0.293495 2 1 0 1.801599 0.001752 1.299338 3 6 0 1.015957 1.210362 -0.261238 4 1 0 1.356763 2.124378 0.191800 5 1 0 0.877314 1.270764 -1.324848 6 6 0 1.000485 -1.199237 -0.241748 7 1 0 0.810042 -1.273205 -1.294111 8 1 0 1.269138 -2.126870 0.229206 9 6 0 -1.420092 -0.008311 -0.293427 10 1 0 -1.802155 0.002844 -1.299092 11 6 0 -1.015087 1.210862 0.261242 12 1 0 -1.355394 2.125212 -0.191448 13 1 0 -0.875644 1.271061 1.324752 14 6 0 -1.001116 -1.198670 0.241655 15 1 0 -0.810232 -1.272835 1.293917 16 1 0 -1.270331 -2.126156 -0.229271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075863 0.000000 3 C 1.399341 2.124469 0.000000 4 H 2.136883 2.435172 1.075554 0.000000 5 H 2.133467 3.057948 1.074308 1.805200 0.000000 6 C 1.370680 2.111659 2.409727 3.370655 2.699848 7 H 2.119043 3.055270 2.697654 3.748387 2.545044 8 H 2.124060 2.441255 3.382566 4.252316 3.756664 9 C 2.900072 3.593925 2.724066 3.534789 2.824524 10 H 3.594238 4.442846 3.236819 4.086860 2.964428 11 C 2.723776 3.236250 2.097171 2.542637 2.469909 12 H 3.534585 4.086335 2.542662 2.739101 2.645687 13 H 2.823519 2.963009 2.469252 2.644877 3.176986 14 C 2.698016 3.227214 3.181967 4.074889 3.475706 15 H 2.751643 2.906245 3.452498 4.177510 4.021895 16 H 3.463049 4.037498 4.044810 5.014575 4.165541 6 7 8 9 10 6 C 0.000000 7 H 1.072010 0.000000 8 H 1.074465 1.805549 0.000000 9 C 2.698179 2.752240 3.463149 0.000000 10 H 3.227656 2.907215 4.037848 1.075852 0.000000 11 C 3.181841 3.452653 4.044647 1.399311 2.124482 12 H 4.074881 4.177825 5.014511 2.136938 2.435347 13 H 3.475077 4.021601 4.164883 2.133476 3.057998 14 C 2.059146 2.375800 2.452705 1.370697 2.111682 15 H 2.375369 3.053387 2.487320 2.119107 3.055317 16 H 2.452741 2.487842 2.580523 2.124103 2.441311 11 12 13 14 15 11 C 0.000000 12 H 1.075533 0.000000 13 H 1.074301 1.805158 0.000000 14 C 2.409652 3.370650 2.699706 0.000000 15 H 2.697617 3.748364 2.544924 1.072004 0.000000 16 H 3.382521 4.252387 3.756574 1.074467 1.805533 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421487 -0.009975 -0.285842 2 1 0 -1.808531 0.000908 -1.289615 3 6 0 -1.014612 1.209562 0.266732 4 1 0 -1.357940 2.123555 -0.184444 5 1 0 -0.870249 1.269955 1.329582 6 6 0 -0.999015 -1.200035 0.247110 7 1 0 -0.802901 -1.274007 1.298430 8 1 0 -1.270112 -2.127684 -0.222411 9 6 0 1.421691 -0.008879 0.285778 10 1 0 1.809163 0.002292 1.289371 11 6 0 1.013589 1.210267 -0.266677 12 1 0 1.356242 2.124640 0.184193 13 1 0 0.868415 1.270474 -1.329420 14 6 0 0.999953 -1.199267 -0.247065 15 1 0 0.803412 -1.273429 -1.298286 16 1 0 1.271788 -2.126738 0.222385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5940096 3.9128474 2.4299846 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 230.6493990905 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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\B_TS_CHAIR_OPT_tsberny3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000006 -0.002559 -0.000049 Ang= -0.29 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=4724551. 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) = -231.617508641 A.U. after 12 cycles NFock= 12 Conv=0.19D-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 0.001054031 0.015379136 0.000561684 2 1 -0.000093933 -0.000734421 0.000044185 3 6 -0.005889835 -0.006375063 0.005563658 4 1 -0.001457787 0.000298563 0.000248043 5 1 -0.001649575 0.000362434 0.000479814 6 6 -0.003558743 -0.008620106 -0.004188506 7 1 0.002881878 -0.000095214 -0.001441803 8 1 0.002253936 -0.000220783 -0.000543206 9 6 -0.001020555 0.015350874 -0.000557975 10 1 0.000092504 -0.000731876 -0.000048254 11 6 0.005927783 -0.006337515 -0.005545885 12 1 0.001445390 0.000302962 -0.000260856 13 1 0.001607465 0.000357894 -0.000473344 14 6 0.003578739 -0.008631208 0.004169595 15 1 -0.002910662 -0.000089103 0.001448629 16 1 -0.002260636 -0.000216574 0.000544222 ------------------------------------------------------------------- Cartesian Forces: Max 0.015379136 RMS 0.004425274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011128406 RMS 0.002414323 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06358 0.00797 0.01589 0.02166 0.02308 Eigenvalues --- 0.02409 0.03477 0.04568 0.05994 0.06133 Eigenvalues --- 0.06152 0.06332 0.07007 0.07100 0.07301 Eigenvalues --- 0.07783 0.07841 0.08219 0.08366 0.08531 Eigenvalues --- 0.09133 0.09792 0.11366 0.14342 0.14897 Eigenvalues --- 0.15258 0.16932 0.22066 0.36497 0.36499 Eigenvalues --- 0.36500 0.36506 0.36592 0.36595 0.36678 Eigenvalues --- 0.36679 0.36998 0.37002 0.41033 0.42700 Eigenvalues --- 0.51246 0.51991 Eigenvectors required to have negative eigenvalues: R6 R9 R2 R11 D35 1 -0.59314 0.55025 0.12677 0.12673 0.11518 D4 R12 R3 D39 D8 1 0.11515 -0.11154 -0.11151 0.10738 0.10738 RFO step: Lambda0=2.351933694D-04 Lambda=-3.05776477D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02379193 RMS(Int)= 0.00063063 Iteration 2 RMS(Cart)= 0.00045731 RMS(Int)= 0.00046023 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00046023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.00000 0.00000 0.00005 0.00005 2.03314 R2 2.64437 -0.00631 0.00000 -0.01951 -0.01945 2.62492 R3 2.59021 0.00963 0.00000 0.02805 0.02799 2.61820 R4 2.03250 -0.00010 0.00000 0.00004 0.00004 2.03254 R5 2.03015 -0.00024 0.00000 -0.00055 -0.00055 2.02960 R6 3.96308 -0.01113 0.00000 -0.11346 -0.11334 3.84974 R7 2.02581 0.00091 0.00000 0.00335 0.00335 2.02915 R8 2.03044 0.00052 0.00000 0.00222 0.00222 2.03267 R9 3.89122 0.00466 0.00000 -0.09784 -0.09796 3.79326 R10 2.03307 0.00000 0.00000 0.00007 0.00007 2.03313 R11 2.64431 -0.00628 0.00000 -0.01947 -0.01941 2.62491 R12 2.59024 0.00962 0.00000 0.02803 0.02797 2.61821 R13 2.03246 -0.00009 0.00000 0.00008 0.00008 2.03254 R14 2.03013 -0.00024 0.00000 -0.00054 -0.00054 2.02959 R15 2.02579 0.00091 0.00000 0.00336 0.00336 2.02915 R16 2.03045 0.00051 0.00000 0.00222 0.00222 2.03267 A1 2.05354 0.00058 0.00000 0.00507 0.00501 2.05855 A2 2.07423 -0.00090 0.00000 -0.00784 -0.00784 2.06638 A3 2.11006 0.00035 0.00000 -0.00522 -0.00554 2.10452 A4 2.07389 0.00000 0.00000 0.00374 0.00379 2.07768 A5 2.07001 0.00029 0.00000 0.00433 0.00435 2.07436 A6 1.75286 0.00270 0.00000 0.01642 0.01661 1.76946 A7 1.99339 0.00027 0.00000 -0.00116 -0.00135 1.99204 A8 1.77392 -0.00185 0.00000 -0.01569 -0.01579 1.75813 A9 1.69275 -0.00199 0.00000 -0.01415 -0.01427 1.67848 A10 2.09164 -0.00073 0.00000 -0.01517 -0.01649 2.07515 A11 2.09661 0.00015 0.00000 -0.01350 -0.01435 2.08225 A12 1.77785 -0.00309 0.00000 0.00612 0.00611 1.78396 A13 1.99888 -0.00038 0.00000 -0.01302 -0.01528 1.98360 A14 1.62862 0.00322 0.00000 0.05303 0.05319 1.68181 A15 1.71165 0.00218 0.00000 0.03295 0.03310 1.74475 A16 2.05362 0.00057 0.00000 0.00502 0.00496 2.05858 A17 2.07426 -0.00091 0.00000 -0.00784 -0.00785 2.06641 A18 2.10997 0.00038 0.00000 -0.00514 -0.00546 2.10451 A19 1.75315 0.00266 0.00000 0.01617 0.01636 1.76951 A20 1.77396 -0.00184 0.00000 -0.01565 -0.01575 1.75821 A21 1.69203 -0.00195 0.00000 -0.01355 -0.01368 1.67835 A22 2.07405 0.00000 0.00000 0.00358 0.00363 2.07768 A23 2.07008 0.00028 0.00000 0.00427 0.00429 2.07437 A24 1.99336 0.00027 0.00000 -0.00116 -0.00133 1.99203 A25 1.77800 -0.00311 0.00000 0.00600 0.00599 1.78398 A26 1.62816 0.00326 0.00000 0.05347 0.05363 1.68179 A27 1.71169 0.00218 0.00000 0.03297 0.03312 1.74480 A28 2.09173 -0.00073 0.00000 -0.01524 -0.01657 2.07516 A29 2.09665 0.00015 0.00000 -0.01355 -0.01441 2.08225 A30 1.99886 -0.00038 0.00000 -0.01302 -0.01530 1.98356 D1 0.31158 -0.00048 0.00000 0.00043 0.00051 0.31208 D2 2.86740 0.00063 0.00000 0.01259 0.01260 2.88000 D3 -1.60130 0.00000 0.00000 0.00722 0.00725 -1.59405 D4 3.13052 -0.00054 0.00000 -0.02854 -0.02855 3.10197 D5 -0.59684 0.00056 0.00000 -0.01637 -0.01646 -0.61329 D6 1.21764 -0.00006 0.00000 -0.02174 -0.02180 1.19584 D7 -2.92136 0.00136 0.00000 0.05317 0.05272 -2.86864 D8 -0.26137 -0.00100 0.00000 -0.04828 -0.04781 -0.30918 D9 1.60130 -0.00034 0.00000 -0.00925 -0.00915 1.59216 D10 0.54662 0.00115 0.00000 0.08013 0.07957 0.62620 D11 -3.07657 -0.00121 0.00000 -0.02131 -0.02095 -3.09753 D12 -1.21390 -0.00055 0.00000 0.01772 0.01771 -1.19619 D13 -0.96411 -0.00008 0.00000 0.00143 0.00146 -0.96264 D14 -3.10379 -0.00040 0.00000 -0.00281 -0.00272 -3.10651 D15 1.14529 0.00033 0.00000 0.00609 0.00603 1.15132 D16 -3.10350 -0.00041 0.00000 -0.00305 -0.00296 -3.10646 D17 1.04000 -0.00073 0.00000 -0.00730 -0.00714 1.03286 D18 -0.99410 0.00000 0.00000 0.00160 0.00161 -0.99249 D19 1.14535 0.00033 0.00000 0.00606 0.00599 1.15134 D20 -0.99433 0.00001 0.00000 0.00181 0.00181 -0.99252 D21 -3.02844 0.00074 0.00000 0.01071 0.01056 -3.01788 D22 0.95865 -0.00047 0.00000 -0.00399 -0.00393 0.95473 D23 -1.16073 -0.00001 0.00000 -0.00436 -0.00411 -1.16483 D24 3.10927 -0.00051 0.00000 -0.00525 -0.00556 3.10371 D25 -1.16073 -0.00001 0.00000 -0.00434 -0.00409 -1.16482 D26 3.00307 0.00044 0.00000 -0.00471 -0.00427 2.99880 D27 0.98988 -0.00006 0.00000 -0.00560 -0.00572 0.98416 D28 3.10916 -0.00051 0.00000 -0.00517 -0.00547 3.10369 D29 0.98978 -0.00005 0.00000 -0.00554 -0.00565 0.98413 D30 -1.02341 -0.00055 0.00000 -0.00644 -0.00710 -1.03050 D31 -1.60163 0.00001 0.00000 0.00738 0.00741 -1.59423 D32 0.31155 -0.00048 0.00000 0.00041 0.00049 0.31204 D33 2.86772 0.00061 0.00000 0.01222 0.01222 2.87995 D34 1.21737 -0.00005 0.00000 -0.02152 -0.02158 1.19579 D35 3.13055 -0.00054 0.00000 -0.02848 -0.02849 3.10206 D36 -0.59646 0.00055 0.00000 -0.01668 -0.01676 -0.61322 D37 1.60173 -0.00036 0.00000 -0.00948 -0.00938 1.59235 D38 -2.92137 0.00137 0.00000 0.05337 0.05291 -2.86845 D39 -0.26112 -0.00101 0.00000 -0.04843 -0.04796 -0.30907 D40 -1.21355 -0.00057 0.00000 0.01742 0.01742 -1.19613 D41 0.54655 0.00115 0.00000 0.08027 0.07971 0.62625 D42 -3.07639 -0.00122 0.00000 -0.02153 -0.02116 -3.09755 Item Value Threshold Converged? Maximum Force 0.011128 0.000450 NO RMS Force 0.002414 0.000300 NO Maximum Displacement 0.086950 0.001800 NO RMS Displacement 0.023798 0.001200 NO Predicted change in Energy=-1.489504D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.408498 -0.000923 0.291581 2 1 0 1.789960 0.004544 1.297562 3 6 0 0.987491 1.206233 -0.251542 4 1 0 1.310755 2.125050 0.204677 5 1 0 0.836133 1.272335 -1.312786 6 6 0 0.973848 -1.203525 -0.241722 7 1 0 0.832961 -1.279561 -1.303502 8 1 0 1.279969 -2.125492 0.220087 9 6 0 -1.408356 -0.000058 -0.291557 10 1 0 -1.789999 0.005707 -1.297464 11 6 0 -0.986584 1.206794 0.251631 12 1 0 -1.309382 2.125846 -0.204446 13 1 0 -0.835050 1.272708 1.312857 14 6 0 -0.974391 -1.202963 0.241640 15 1 0 -0.833527 -1.279181 1.303409 16 1 0 -1.281115 -2.124712 -0.220205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075891 0.000000 3 C 1.389049 2.118428 0.000000 4 H 2.129992 2.433224 1.075574 0.000000 5 H 2.126683 3.054667 1.074019 1.804185 0.000000 6 C 1.385490 2.120109 2.409817 3.375231 2.701115 7 H 2.123782 3.054556 2.703641 3.754233 2.551915 8 H 2.129654 2.440922 3.377628 4.250681 3.753920 9 C 2.876581 3.571351 2.682690 3.486531 2.774820 10 H 3.571483 4.421569 3.201510 4.045086 2.915673 11 C 2.682647 3.201340 2.037194 2.474503 2.402913 12 H 3.486555 4.044982 2.474578 2.651887 2.561276 13 H 2.774643 2.915330 2.402794 2.561060 3.112370 14 C 2.669373 3.196041 3.145860 4.037193 3.438217 15 H 2.772078 2.920731 3.451270 4.170605 4.017769 16 H 3.465028 4.033466 4.030230 4.995877 4.149265 6 7 8 9 10 6 C 0.000000 7 H 1.073782 0.000000 8 H 1.075640 1.799095 0.000000 9 C 2.669403 2.772122 3.465017 0.000000 10 H 3.196199 2.920936 4.033568 1.075887 0.000000 11 C 3.145843 3.451253 4.030185 1.389042 2.118438 12 H 4.037232 4.170654 4.995883 2.129989 2.433243 13 H 3.438103 4.017669 4.149122 2.126677 3.054667 14 C 2.007305 2.379044 2.435911 1.385498 2.120128 15 H 2.379025 3.094054 2.521249 2.123794 3.054556 16 H 2.435961 2.521334 2.598655 2.129656 2.440929 11 12 13 14 15 11 C 0.000000 12 H 1.075575 0.000000 13 H 1.074015 1.804174 0.000000 14 C 2.409808 3.375231 2.701085 0.000000 15 H 2.703652 3.754234 2.551906 1.073780 0.000000 16 H 3.377619 4.250682 3.753893 1.075641 1.799072 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411275 -0.001277 -0.277409 2 1 0 -1.802823 0.004306 -1.279507 3 6 0 -0.984575 1.205771 0.261495 4 1 0 -1.312209 2.124672 -0.191425 5 1 0 -0.822549 1.271804 1.321167 6 6 0 -0.971547 -1.203990 0.251462 7 1 0 -0.820016 -1.280092 1.311771 8 1 0 -1.282489 -2.125876 -0.207278 9 6 0 1.411295 -0.001034 0.277401 10 1 0 1.803025 0.004615 1.279424 11 6 0 0.984346 1.205927 -0.261483 12 1 0 1.311907 2.124894 0.191356 13 1 0 0.822173 1.271908 -1.321131 14 6 0 0.971738 -1.203828 -0.251448 15 1 0 0.820199 -1.279980 -1.311750 16 1 0 1.282888 -2.125659 0.207264 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5990014 4.0356520 2.4743185 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 231.9167721633 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 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\B_TS_CHAIR_OPT_tsberny3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000003 -0.002549 0.000153 Ang= -0.29 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=4724635. 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) = -231.619253864 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0016 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 0.001410921 0.006492362 0.001532058 2 1 0.000001853 -0.000403536 0.000051578 3 6 0.001457417 -0.002411573 0.000476826 4 1 -0.000376347 0.000291014 -0.000032264 5 1 -0.000164875 0.000422133 0.000045208 6 6 -0.003187737 -0.004561726 -0.001852973 7 1 0.000518078 0.000084460 -0.000593570 8 1 0.001128397 0.000086066 0.000082305 9 6 -0.001409101 0.006482881 -0.001524210 10 1 0.000002859 -0.000403120 -0.000054934 11 6 -0.001457255 -0.002404209 -0.000476829 12 1 0.000380168 0.000290853 0.000029866 13 1 0.000159378 0.000421584 -0.000041790 14 6 0.003178301 -0.004562013 0.001848851 15 1 -0.000515834 0.000087873 0.000595036 16 1 -0.001126222 0.000086951 -0.000085156 ------------------------------------------------------------------- Cartesian Forces: Max 0.006492362 RMS 0.001951959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004992597 RMS 0.000864205 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07044 0.00811 0.01625 0.02313 0.02373 Eigenvalues --- 0.02615 0.03474 0.04516 0.05919 0.06092 Eigenvalues --- 0.06243 0.06370 0.07035 0.07152 0.07304 Eigenvalues --- 0.07820 0.07924 0.08090 0.08144 0.08503 Eigenvalues --- 0.09228 0.09857 0.11484 0.14514 0.14757 Eigenvalues --- 0.15132 0.16967 0.22075 0.36497 0.36499 Eigenvalues --- 0.36501 0.36506 0.36592 0.36595 0.36676 Eigenvalues --- 0.36679 0.36993 0.37002 0.40998 0.42461 Eigenvalues --- 0.51216 0.51534 Eigenvectors required to have negative eigenvalues: R6 R9 R2 R11 R12 1 0.56344 -0.55481 -0.13203 -0.13197 0.12892 R3 D35 D4 D39 D8 1 0.12890 -0.12045 -0.12039 -0.11791 -0.11787 RFO step: Lambda0=7.824725909D-05 Lambda=-1.89895204D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00734827 RMS(Int)= 0.00003077 Iteration 2 RMS(Cart)= 0.00003370 RMS(Int)= 0.00001164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03314 0.00005 0.00000 0.00015 0.00015 2.03329 R2 2.62492 -0.00160 0.00000 0.00138 0.00138 2.62630 R3 2.61820 0.00499 0.00000 0.00590 0.00590 2.62409 R4 2.03254 0.00012 0.00000 0.00054 0.00054 2.03309 R5 2.02960 0.00000 0.00000 0.00036 0.00036 2.02996 R6 3.84974 0.00027 0.00000 -0.03670 -0.03670 3.81304 R7 2.02915 0.00051 0.00000 0.00123 0.00123 2.03038 R8 2.03267 0.00028 0.00000 0.00076 0.00076 2.03343 R9 3.79326 0.00056 0.00000 0.01773 0.01773 3.81099 R10 2.03313 0.00005 0.00000 0.00016 0.00016 2.03329 R11 2.62491 -0.00159 0.00000 0.00139 0.00140 2.62630 R12 2.61821 0.00499 0.00000 0.00589 0.00589 2.62410 R13 2.03254 0.00012 0.00000 0.00055 0.00055 2.03309 R14 2.02959 0.00001 0.00000 0.00037 0.00037 2.02996 R15 2.02915 0.00051 0.00000 0.00123 0.00123 2.03038 R16 2.03267 0.00028 0.00000 0.00076 0.00076 2.03343 A1 2.05855 0.00059 0.00000 0.00294 0.00294 2.06149 A2 2.06638 -0.00048 0.00000 -0.00272 -0.00271 2.06367 A3 2.10452 -0.00011 0.00000 -0.00132 -0.00134 2.10318 A4 2.07768 -0.00008 0.00000 -0.00102 -0.00103 2.07665 A5 2.07436 0.00032 0.00000 -0.00018 -0.00023 2.07414 A6 1.76946 0.00058 0.00000 0.00839 0.00838 1.77785 A7 1.99204 -0.00013 0.00000 -0.00455 -0.00456 1.98749 A8 1.75813 -0.00026 0.00000 -0.00233 -0.00233 1.75580 A9 1.67848 -0.00055 0.00000 0.00408 0.00407 1.68255 A10 2.07515 -0.00022 0.00000 -0.00001 -0.00001 2.07514 A11 2.08225 -0.00025 0.00000 -0.00500 -0.00499 2.07726 A12 1.78396 -0.00055 0.00000 -0.00442 -0.00442 1.77954 A13 1.98360 0.00003 0.00000 0.00102 0.00098 1.98458 A14 1.68181 0.00077 0.00000 0.00220 0.00220 1.68401 A15 1.74475 0.00065 0.00000 0.01004 0.01004 1.75479 A16 2.05858 0.00059 0.00000 0.00292 0.00292 2.06150 A17 2.06641 -0.00048 0.00000 -0.00274 -0.00273 2.06368 A18 2.10451 -0.00011 0.00000 -0.00131 -0.00133 2.10318 A19 1.76951 0.00058 0.00000 0.00835 0.00835 1.77786 A20 1.75821 -0.00026 0.00000 -0.00237 -0.00237 1.75584 A21 1.67835 -0.00054 0.00000 0.00418 0.00417 1.68252 A22 2.07768 -0.00008 0.00000 -0.00103 -0.00104 2.07664 A23 2.07437 0.00032 0.00000 -0.00018 -0.00023 2.07414 A24 1.99203 -0.00013 0.00000 -0.00454 -0.00455 1.98748 A25 1.78398 -0.00055 0.00000 -0.00443 -0.00443 1.77955 A26 1.68179 0.00077 0.00000 0.00221 0.00221 1.68399 A27 1.74480 0.00064 0.00000 0.01001 0.01001 1.75481 A28 2.07516 -0.00022 0.00000 -0.00001 -0.00002 2.07514 A29 2.08225 -0.00025 0.00000 -0.00500 -0.00499 2.07725 A30 1.98356 0.00003 0.00000 0.00104 0.00101 1.98458 D1 0.31208 -0.00023 0.00000 0.00416 0.00416 0.31624 D2 2.88000 -0.00008 0.00000 -0.00809 -0.00808 2.87192 D3 -1.59405 -0.00027 0.00000 0.00188 0.00188 -1.59217 D4 3.10197 -0.00031 0.00000 0.00014 0.00013 3.10211 D5 -0.61329 -0.00016 0.00000 -0.01211 -0.01211 -0.62540 D6 1.19584 -0.00035 0.00000 -0.00214 -0.00215 1.19370 D7 -2.86864 0.00023 0.00000 0.00133 0.00133 -2.86731 D8 -0.30918 -0.00058 0.00000 -0.00575 -0.00574 -0.31493 D9 1.59216 -0.00027 0.00000 0.00146 0.00147 1.59362 D10 0.62620 0.00011 0.00000 0.00426 0.00425 0.63045 D11 -3.09753 -0.00071 0.00000 -0.00282 -0.00283 -3.10036 D12 -1.19619 -0.00039 0.00000 0.00439 0.00438 -1.19181 D13 -0.96264 -0.00029 0.00000 0.00210 0.00208 -0.96056 D14 -3.10651 -0.00031 0.00000 0.00110 0.00109 -3.10541 D15 1.15132 0.00002 0.00000 0.00523 0.00524 1.15656 D16 -3.10646 -0.00032 0.00000 0.00106 0.00105 -3.10540 D17 1.03286 -0.00034 0.00000 0.00007 0.00006 1.03293 D18 -0.99249 0.00000 0.00000 0.00419 0.00420 -0.98829 D19 1.15134 0.00002 0.00000 0.00521 0.00522 1.15656 D20 -0.99252 0.00000 0.00000 0.00422 0.00423 -0.98830 D21 -3.01788 0.00033 0.00000 0.00834 0.00837 -3.00951 D22 0.95473 -0.00006 0.00000 0.00188 0.00188 0.95660 D23 -1.16483 0.00007 0.00000 0.00235 0.00236 -1.16248 D24 3.10371 -0.00028 0.00000 -0.00135 -0.00136 3.10235 D25 -1.16482 0.00007 0.00000 0.00234 0.00235 -1.16247 D26 2.99880 0.00020 0.00000 0.00281 0.00283 3.00163 D27 0.98416 -0.00015 0.00000 -0.00089 -0.00089 0.98327 D28 3.10369 -0.00028 0.00000 -0.00133 -0.00135 3.10235 D29 0.98413 -0.00015 0.00000 -0.00086 -0.00087 0.98326 D30 -1.03050 -0.00051 0.00000 -0.00457 -0.00459 -1.03509 D31 -1.59423 -0.00026 0.00000 0.00197 0.00197 -1.59225 D32 0.31204 -0.00023 0.00000 0.00417 0.00417 0.31621 D33 2.87995 -0.00008 0.00000 -0.00809 -0.00808 2.87186 D34 1.19579 -0.00035 0.00000 -0.00213 -0.00213 1.19367 D35 3.10206 -0.00032 0.00000 0.00007 0.00007 3.10213 D36 -0.61322 -0.00016 0.00000 -0.01219 -0.01219 -0.62540 D37 1.59235 -0.00027 0.00000 0.00136 0.00136 1.59371 D38 -2.86845 0.00023 0.00000 0.00123 0.00123 -2.86723 D39 -0.30907 -0.00058 0.00000 -0.00581 -0.00581 -0.31488 D40 -1.19613 -0.00040 0.00000 0.00436 0.00435 -1.19178 D41 0.62625 0.00011 0.00000 0.00422 0.00422 0.63047 D42 -3.09755 -0.00071 0.00000 -0.00281 -0.00281 -3.10037 Item Value Threshold Converged? Maximum Force 0.004993 0.000450 NO RMS Force 0.000864 0.000300 NO Maximum Displacement 0.029676 0.001800 NO RMS Displacement 0.007347 0.001200 NO Predicted change in Energy=-5.603972D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409224 -0.000091 0.291859 2 1 0 1.791541 0.001753 1.297615 3 6 0 0.978545 1.206280 -0.247280 4 1 0 1.298711 2.125739 0.210506 5 1 0 0.833570 1.276811 -1.309323 6 6 0 0.977890 -1.205955 -0.244873 7 1 0 0.837034 -1.280514 -1.307421 8 1 0 1.295672 -2.125406 0.215013 9 6 0 -1.409073 0.000779 -0.291828 10 1 0 -1.791470 0.002926 -1.297550 11 6 0 -0.977653 1.206850 0.247392 12 1 0 -1.297305 2.126533 -0.210306 13 1 0 -0.832604 1.277216 1.309436 14 6 0 -0.978445 -1.205388 0.244798 15 1 0 -0.837620 -1.280124 1.307337 16 1 0 -1.296806 -2.124608 -0.215154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075971 0.000000 3 C 1.389780 2.120978 0.000000 4 H 2.130256 2.436392 1.075862 0.000000 5 H 2.127355 3.056076 1.074210 1.801920 0.000000 6 C 1.388610 2.121287 2.412237 3.377941 2.705182 7 H 2.127106 3.056388 2.707040 3.757633 2.557327 8 H 2.129732 2.437769 3.378523 4.251149 3.756623 9 C 2.878106 3.573550 2.675058 3.478490 2.773626 10 H 3.573608 4.424122 3.197516 4.041013 2.917835 11 C 2.675046 3.197447 2.017774 2.455107 2.389307 12 H 3.478506 4.040976 2.455142 2.629901 2.543717 13 H 2.773584 2.917718 2.389279 2.543647 3.103874 14 C 2.675055 3.199756 3.144534 4.035223 3.443835 15 H 2.778126 2.925029 3.449274 4.167355 4.022151 16 H 3.477532 4.043237 4.033988 4.998334 4.159970 6 7 8 9 10 6 C 0.000000 7 H 1.074433 0.000000 8 H 1.076044 1.800555 0.000000 9 C 2.675071 2.778154 3.477527 0.000000 10 H 3.199825 2.925124 4.043277 1.075970 0.000000 11 C 3.144536 3.449277 4.033979 1.389781 2.120985 12 H 4.035243 4.167377 4.998341 2.130252 2.436393 13 H 3.443821 4.022140 4.159946 2.127358 3.056079 14 C 2.016687 2.389768 2.453351 1.388612 2.121289 15 H 2.389756 3.105064 2.541379 2.127110 3.056384 16 H 2.453375 2.541420 2.627924 2.129730 2.437760 11 12 13 14 15 11 C 0.000000 12 H 1.075863 0.000000 13 H 1.074210 1.801917 0.000000 14 C 2.412240 3.377942 2.705188 0.000000 15 H 2.707052 3.757640 2.557345 1.074433 0.000000 16 H 3.378523 4.251144 3.756628 1.076045 1.800550 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412223 0.000028 -0.276568 2 1 0 -1.805410 0.002031 -1.278123 3 6 0 -0.975354 1.206244 0.257919 4 1 0 -1.300174 2.125821 -0.196340 5 1 0 -0.818864 1.276688 1.318332 6 6 0 -0.975477 -1.205991 0.255418 7 1 0 -0.823143 -1.280635 1.316375 8 1 0 -1.298507 -2.125325 -0.201033 9 6 0 1.412231 -0.000001 0.276560 10 1 0 1.805499 0.001988 1.278082 11 6 0 0.975371 1.206226 -0.257912 12 1 0 1.300247 2.125792 0.196331 13 1 0 0.818849 1.276679 -1.318319 14 6 0 0.975441 -1.206012 -0.255413 15 1 0 0.823092 -1.280662 -1.316367 16 1 0 1.298478 -2.125349 0.201030 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5918994 4.0406723 2.4739884 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 231.8434136962 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\B_TS_CHAIR_OPT_tsberny3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000391 0.000048 Ang= -0.05 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=4724635. 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) = -231.619317222 A.U. after 11 cycles NFock= 11 Conv=0.21D-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 0.000145639 0.000996017 0.000353418 2 1 -0.000047558 -0.000117083 -0.000058263 3 6 0.000088736 -0.000500380 -0.000082402 4 1 0.000042763 0.000105422 -0.000041573 5 1 0.000156181 0.000115475 -0.000039717 6 6 0.000134866 -0.000791038 -0.000565744 7 1 -0.000068901 0.000138660 0.000092944 8 1 0.000093480 0.000053300 0.000067414 9 6 -0.000145636 0.000994278 -0.000350035 10 1 0.000049910 -0.000116337 0.000056508 11 6 -0.000091026 -0.000500799 0.000082242 12 1 -0.000040653 0.000105597 0.000040960 13 1 -0.000156906 0.000114929 0.000039594 14 6 -0.000138433 -0.000791165 0.000564842 15 1 0.000069680 0.000139313 -0.000092612 16 1 -0.000092141 0.000053811 -0.000067576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000996017 RMS 0.000321892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000653828 RMS 0.000130329 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06623 0.00790 0.01672 0.02312 0.02370 Eigenvalues --- 0.02906 0.03469 0.04510 0.05927 0.06096 Eigenvalues --- 0.06242 0.06412 0.07038 0.07103 0.07281 Eigenvalues --- 0.07682 0.07959 0.08040 0.08200 0.08577 Eigenvalues --- 0.09250 0.09804 0.11508 0.14544 0.14738 Eigenvalues --- 0.15036 0.16970 0.22075 0.36497 0.36498 Eigenvalues --- 0.36500 0.36505 0.36592 0.36595 0.36675 Eigenvalues --- 0.36679 0.37002 0.37011 0.41003 0.42194 Eigenvalues --- 0.50904 0.51213 Eigenvectors required to have negative eigenvalues: R9 R6 D41 D10 R2 1 -0.57833 0.53182 0.13063 0.13041 -0.12669 R11 D4 D35 D39 D8 1 -0.12663 -0.12415 -0.12415 -0.12063 -0.12057 RFO step: Lambda0=4.419059355D-08 Lambda=-7.14342046D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00154138 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03329 -0.00007 0.00000 -0.00021 -0.00021 2.03309 R2 2.62630 -0.00023 0.00000 -0.00055 -0.00055 2.62575 R3 2.62409 0.00065 0.00000 0.00106 0.00106 2.62516 R4 2.03309 0.00009 0.00000 0.00023 0.00023 2.03331 R5 2.02996 0.00003 0.00000 0.00006 0.00006 2.03003 R6 3.81304 0.00025 0.00000 0.00322 0.00322 3.81626 R7 2.03038 -0.00009 0.00000 -0.00028 -0.00028 2.03011 R8 2.03343 0.00001 0.00000 0.00001 0.00001 2.03344 R9 3.81099 0.00035 0.00000 0.00327 0.00327 3.81426 R10 2.03329 -0.00007 0.00000 -0.00020 -0.00020 2.03308 R11 2.62630 -0.00023 0.00000 -0.00055 -0.00055 2.62575 R12 2.62410 0.00065 0.00000 0.00106 0.00106 2.62516 R13 2.03309 0.00008 0.00000 0.00023 0.00023 2.03331 R14 2.02996 0.00003 0.00000 0.00006 0.00006 2.03003 R15 2.03038 -0.00009 0.00000 -0.00028 -0.00028 2.03011 R16 2.03343 0.00001 0.00000 0.00001 0.00001 2.03344 A1 2.06149 0.00015 0.00000 0.00087 0.00087 2.06236 A2 2.06367 -0.00013 0.00000 -0.00081 -0.00081 2.06286 A3 2.10318 -0.00001 0.00000 0.00000 0.00000 2.10318 A4 2.07665 -0.00003 0.00000 -0.00001 -0.00001 2.07664 A5 2.07414 0.00003 0.00000 0.00042 0.00042 2.07456 A6 1.77785 0.00006 0.00000 0.00015 0.00015 1.77800 A7 1.98749 -0.00007 0.00000 -0.00105 -0.00105 1.98644 A8 1.75580 -0.00001 0.00000 -0.00015 -0.00015 1.75565 A9 1.68255 0.00006 0.00000 0.00114 0.00114 1.68369 A10 2.07514 -0.00003 0.00000 -0.00030 -0.00030 2.07484 A11 2.07726 -0.00003 0.00000 -0.00058 -0.00058 2.07669 A12 1.77954 -0.00010 0.00000 -0.00078 -0.00078 1.77875 A13 1.98458 0.00007 0.00000 0.00101 0.00101 1.98560 A14 1.68401 0.00004 0.00000 -0.00006 -0.00007 1.68394 A15 1.75479 0.00005 0.00000 0.00070 0.00070 1.75549 A16 2.06150 0.00015 0.00000 0.00086 0.00086 2.06236 A17 2.06368 -0.00013 0.00000 -0.00081 -0.00081 2.06286 A18 2.10318 -0.00001 0.00000 0.00000 0.00000 2.10318 A19 1.77786 0.00006 0.00000 0.00015 0.00014 1.77800 A20 1.75584 -0.00001 0.00000 -0.00018 -0.00018 1.75566 A21 1.68252 0.00006 0.00000 0.00116 0.00116 1.68368 A22 2.07664 -0.00003 0.00000 -0.00001 -0.00001 2.07663 A23 2.07414 0.00003 0.00000 0.00042 0.00042 2.07456 A24 1.98748 -0.00007 0.00000 -0.00104 -0.00104 1.98643 A25 1.77955 -0.00010 0.00000 -0.00079 -0.00079 1.77876 A26 1.68399 0.00004 0.00000 -0.00006 -0.00006 1.68393 A27 1.75481 0.00005 0.00000 0.00069 0.00069 1.75550 A28 2.07514 -0.00003 0.00000 -0.00030 -0.00030 2.07484 A29 2.07725 -0.00003 0.00000 -0.00057 -0.00057 2.07668 A30 1.98458 0.00007 0.00000 0.00102 0.00102 1.98559 D1 0.31624 0.00003 0.00000 -0.00022 -0.00022 0.31602 D2 2.87192 -0.00011 0.00000 -0.00174 -0.00174 2.87018 D3 -1.59217 0.00001 0.00000 -0.00013 -0.00013 -1.59230 D4 3.10211 0.00002 0.00000 -0.00021 -0.00021 3.10190 D5 -0.62540 -0.00012 0.00000 -0.00173 -0.00173 -0.62713 D6 1.19370 0.00000 0.00000 -0.00012 -0.00012 1.19358 D7 -2.86731 -0.00006 0.00000 -0.00171 -0.00171 -2.86901 D8 -0.31493 -0.00002 0.00000 -0.00112 -0.00112 -0.31605 D9 1.59362 -0.00004 0.00000 -0.00103 -0.00103 1.59259 D10 0.63045 -0.00011 0.00000 -0.00205 -0.00205 0.62840 D11 -3.10036 -0.00007 0.00000 -0.00147 -0.00147 -3.10182 D12 -1.19181 -0.00009 0.00000 -0.00138 -0.00137 -1.19318 D13 -0.96056 -0.00007 0.00000 0.00117 0.00117 -0.95939 D14 -3.10541 -0.00006 0.00000 0.00119 0.00119 -3.10422 D15 1.15656 0.00000 0.00000 0.00201 0.00201 1.15857 D16 -3.10540 -0.00006 0.00000 0.00118 0.00118 -3.10422 D17 1.03293 -0.00005 0.00000 0.00120 0.00120 1.03413 D18 -0.98829 0.00001 0.00000 0.00202 0.00202 -0.98627 D19 1.15656 0.00000 0.00000 0.00201 0.00201 1.15857 D20 -0.98830 0.00001 0.00000 0.00203 0.00203 -0.98627 D21 -3.00951 0.00006 0.00000 0.00285 0.00285 -3.00666 D22 0.95660 -0.00001 0.00000 0.00170 0.00170 0.95830 D23 -1.16248 0.00004 0.00000 0.00224 0.00224 -1.16023 D24 3.10235 -0.00005 0.00000 0.00105 0.00105 3.10340 D25 -1.16247 0.00004 0.00000 0.00224 0.00224 -1.16023 D26 3.00163 0.00008 0.00000 0.00278 0.00278 3.00441 D27 0.98327 -0.00001 0.00000 0.00159 0.00159 0.98486 D28 3.10235 -0.00005 0.00000 0.00105 0.00105 3.10340 D29 0.98326 -0.00001 0.00000 0.00159 0.00159 0.98486 D30 -1.03509 -0.00010 0.00000 0.00040 0.00040 -1.03469 D31 -1.59225 0.00001 0.00000 -0.00008 -0.00008 -1.59233 D32 0.31621 0.00003 0.00000 -0.00020 -0.00020 0.31601 D33 2.87186 -0.00011 0.00000 -0.00170 -0.00170 2.87016 D34 1.19367 0.00000 0.00000 -0.00010 -0.00010 1.19356 D35 3.10213 0.00002 0.00000 -0.00023 -0.00023 3.10190 D36 -0.62540 -0.00012 0.00000 -0.00173 -0.00173 -0.62713 D37 1.59371 -0.00004 0.00000 -0.00108 -0.00108 1.59262 D38 -2.86723 -0.00006 0.00000 -0.00176 -0.00176 -2.86898 D39 -0.31488 -0.00002 0.00000 -0.00115 -0.00115 -0.31603 D40 -1.19178 -0.00009 0.00000 -0.00139 -0.00139 -1.19317 D41 0.63047 -0.00011 0.00000 -0.00206 -0.00206 0.62841 D42 -3.10037 -0.00007 0.00000 -0.00146 -0.00146 -3.10182 Item Value Threshold Converged? Maximum Force 0.000654 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.005614 0.001800 NO RMS Displacement 0.001541 0.001200 NO Predicted change in Energy=-3.549588D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409780 -0.000225 0.291741 2 1 0 1.791709 0.000112 1.297529 3 6 0 0.979534 1.206221 -0.246823 4 1 0 1.299408 2.125497 0.211819 5 1 0 0.836513 1.278262 -1.309064 6 6 0 0.978467 -1.206246 -0.246110 7 1 0 0.836420 -1.279315 -1.308454 8 1 0 1.297392 -2.125688 0.213018 9 6 0 -1.409629 0.000644 -0.291709 10 1 0 -1.791591 0.001288 -1.297484 11 6 0 -0.978652 1.206790 0.246942 12 1 0 -1.297989 2.126290 -0.211625 13 1 0 -0.835575 1.278667 1.309186 14 6 0 -0.979032 -1.205680 0.246039 15 1 0 -0.837021 -1.278924 1.308376 16 1 0 -1.298520 -2.124890 -0.213160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075862 0.000000 3 C 1.389487 2.121167 0.000000 4 H 2.130085 2.436881 1.075983 0.000000 5 H 2.127379 3.056206 1.074244 1.801433 0.000000 6 C 1.389173 2.121199 2.412468 3.378345 2.706068 7 H 2.127307 3.056249 2.706554 3.757437 2.557577 8 H 2.129887 2.437117 3.378477 4.251185 3.757129 9 C 2.879146 3.574108 2.676478 3.479572 2.777134 10 H 3.574131 4.424267 3.199201 4.042837 2.921939 11 C 2.676471 3.199173 2.019479 2.456586 2.391879 12 H 3.479577 4.042823 2.456599 2.631687 2.545510 13 H 2.777116 2.921893 2.391868 2.545484 3.106623 14 C 2.676123 3.199465 3.145817 4.035988 3.447393 15 H 2.777901 2.923401 3.448835 4.166155 4.023793 16 H 3.479083 4.043184 4.035712 4.999563 4.164231 6 7 8 9 10 6 C 0.000000 7 H 1.074287 0.000000 8 H 1.076050 1.801033 0.000000 9 C 2.676129 2.777913 3.479080 0.000000 10 H 3.199492 2.923441 4.043199 1.075862 0.000000 11 C 3.145816 3.448834 4.035707 1.389488 2.121169 12 H 4.035993 4.166159 4.999563 2.130082 2.436876 13 H 3.447388 4.023789 4.164223 2.127380 3.056206 14 C 2.018419 2.391179 2.455527 1.389174 2.121200 15 H 2.391173 3.106156 2.544118 2.127310 3.056249 16 H 2.455537 2.544137 2.630663 2.129885 2.437111 11 12 13 14 15 11 C 0.000000 12 H 1.075983 0.000000 13 H 1.074244 1.801432 0.000000 14 C 2.412470 3.378345 2.706074 0.000000 15 H 2.706562 3.757443 2.557591 1.074287 0.000000 16 H 3.378476 4.251180 3.757134 1.076051 1.801031 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412653 -0.000019 -0.277087 2 1 0 -1.804997 0.000471 -1.278858 3 6 0 -0.976485 1.206278 0.257028 4 1 0 -1.300826 2.125667 -0.198237 5 1 0 -0.822429 1.278235 1.317731 6 6 0 -0.976143 -1.206190 0.256217 7 1 0 -0.823103 -1.279342 1.317028 8 1 0 -1.300087 -2.125518 -0.199611 9 6 0 1.412657 -0.000011 0.277082 10 1 0 1.805033 0.000481 1.278840 11 6 0 0.976473 1.206285 -0.257025 12 1 0 1.300824 2.125672 0.198237 13 1 0 0.822405 1.278245 -1.317725 14 6 0 0.976146 -1.206185 -0.256214 15 1 0 0.823099 -1.279346 -1.317023 16 1 0 1.300107 -2.125509 0.199613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908364 4.0360310 2.4721922 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 231.7812660948 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\B_TS_CHAIR_OPT_tsberny3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000181 -0.000007 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619321557 A.U. after 10 cycles NFock= 10 Conv=0.20D-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 -0.000105328 0.000379133 0.000134788 2 1 -0.000010212 -0.000025124 0.000004231 3 6 0.000198117 -0.000174529 -0.000012234 4 1 -0.000009488 0.000027091 -0.000004093 5 1 -0.000046011 0.000008007 -0.000001608 6 6 0.000085485 -0.000297341 -0.000188691 7 1 -0.000057192 0.000061470 0.000007359 8 1 0.000004682 0.000021295 0.000014251 9 6 0.000105733 0.000378567 -0.000133789 10 1 0.000011095 -0.000025048 -0.000004831 11 6 -0.000199281 -0.000174367 0.000011910 12 1 0.000010302 0.000027208 0.000004177 13 1 0.000045753 0.000007800 0.000001730 14 6 -0.000086927 -0.000297185 0.000188375 15 1 0.000057332 0.000061762 -0.000007335 16 1 -0.000004059 0.000021262 -0.000014238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379133 RMS 0.000126769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000227255 RMS 0.000046636 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06026 0.00863 0.01760 0.02312 0.02372 Eigenvalues --- 0.02693 0.03470 0.04512 0.05931 0.06096 Eigenvalues --- 0.06242 0.06327 0.06915 0.07041 0.07336 Eigenvalues --- 0.07459 0.07959 0.08033 0.08152 0.08565 Eigenvalues --- 0.09249 0.10073 0.11507 0.14551 0.14738 Eigenvalues --- 0.14893 0.16968 0.22075 0.36480 0.36498 Eigenvalues --- 0.36501 0.36504 0.36591 0.36593 0.36676 Eigenvalues --- 0.36679 0.37002 0.37004 0.41004 0.41555 Eigenvalues --- 0.50120 0.51216 Eigenvectors required to have negative eigenvalues: R9 R6 D35 D39 D4 1 -0.56838 0.54226 -0.13053 -0.13048 -0.13045 D8 R2 R11 A26 A14 1 -0.13012 -0.12332 -0.12326 0.11996 0.11963 RFO step: Lambda0=8.860913250D-08 Lambda=-1.70366624D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00100182 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.00000 0.00000 0.00000 0.00000 2.03308 R2 2.62575 -0.00014 0.00000 -0.00024 -0.00024 2.62551 R3 2.62516 0.00023 0.00000 0.00023 0.00023 2.62539 R4 2.03331 0.00002 0.00000 0.00008 0.00008 2.03339 R5 2.03003 0.00001 0.00000 0.00004 0.00004 2.03007 R6 3.81626 0.00003 0.00000 0.00118 0.00118 3.81745 R7 2.03011 0.00000 0.00000 -0.00006 -0.00006 2.03005 R8 2.03344 -0.00001 0.00000 -0.00007 -0.00007 2.03337 R9 3.81426 0.00004 0.00000 0.00264 0.00264 3.81690 R10 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R11 2.62575 -0.00014 0.00000 -0.00024 -0.00024 2.62551 R12 2.62516 0.00023 0.00000 0.00023 0.00023 2.62539 R13 2.03331 0.00002 0.00000 0.00007 0.00007 2.03339 R14 2.03003 0.00001 0.00000 0.00004 0.00004 2.03007 R15 2.03011 0.00000 0.00000 -0.00006 -0.00006 2.03005 R16 2.03344 -0.00001 0.00000 -0.00007 -0.00007 2.03337 A1 2.06236 0.00003 0.00000 0.00043 0.00043 2.06279 A2 2.06286 -0.00003 0.00000 -0.00006 -0.00006 2.06280 A3 2.10318 0.00001 0.00000 -0.00001 -0.00001 2.10317 A4 2.07664 0.00000 0.00000 0.00017 0.00017 2.07681 A5 2.07456 0.00002 0.00000 0.00034 0.00034 2.07489 A6 1.77800 0.00001 0.00000 -0.00021 -0.00021 1.77779 A7 1.98644 0.00000 0.00000 -0.00007 -0.00007 1.98637 A8 1.75565 -0.00001 0.00000 -0.00020 -0.00020 1.75545 A9 1.68369 -0.00003 0.00000 -0.00039 -0.00039 1.68330 A10 2.07484 -0.00001 0.00000 -0.00014 -0.00014 2.07470 A11 2.07669 0.00001 0.00000 0.00030 0.00030 2.07699 A12 1.77875 -0.00005 0.00000 -0.00112 -0.00112 1.77764 A13 1.98560 0.00003 0.00000 0.00084 0.00084 1.98643 A14 1.68394 0.00001 0.00000 -0.00059 -0.00059 1.68335 A15 1.75549 0.00000 0.00000 -0.00004 -0.00004 1.75545 A16 2.06236 0.00003 0.00000 0.00043 0.00043 2.06279 A17 2.06286 -0.00003 0.00000 -0.00007 -0.00007 2.06280 A18 2.10318 0.00001 0.00000 -0.00001 -0.00001 2.10317 A19 1.77800 0.00001 0.00000 -0.00022 -0.00022 1.77779 A20 1.75566 -0.00001 0.00000 -0.00021 -0.00021 1.75545 A21 1.68368 -0.00003 0.00000 -0.00038 -0.00038 1.68330 A22 2.07663 0.00000 0.00000 0.00018 0.00018 2.07681 A23 2.07456 0.00002 0.00000 0.00034 0.00034 2.07490 A24 1.98643 0.00000 0.00000 -0.00007 -0.00007 1.98637 A25 1.77876 -0.00005 0.00000 -0.00112 -0.00112 1.77764 A26 1.68393 0.00001 0.00000 -0.00058 -0.00058 1.68335 A27 1.75550 0.00000 0.00000 -0.00005 -0.00005 1.75545 A28 2.07484 -0.00001 0.00000 -0.00014 -0.00014 2.07470 A29 2.07668 0.00001 0.00000 0.00031 0.00031 2.07699 A30 1.98559 0.00003 0.00000 0.00084 0.00084 1.98643 D1 0.31602 -0.00002 0.00000 -0.00059 -0.00059 0.31543 D2 2.87018 0.00001 0.00000 0.00020 0.00020 2.87038 D3 -1.59230 -0.00001 0.00000 -0.00028 -0.00028 -1.59258 D4 3.10190 0.00000 0.00000 0.00051 0.00051 3.10241 D5 -0.62713 0.00004 0.00000 0.00130 0.00130 -0.62583 D6 1.19358 0.00001 0.00000 0.00082 0.00082 1.19440 D7 -2.86901 -0.00004 0.00000 -0.00204 -0.00204 -2.87105 D8 -0.31605 0.00001 0.00000 0.00006 0.00006 -0.31599 D9 1.59259 -0.00001 0.00000 -0.00059 -0.00059 1.59200 D10 0.62840 -0.00007 0.00000 -0.00324 -0.00324 0.62516 D11 -3.10182 -0.00002 0.00000 -0.00114 -0.00114 -3.10296 D12 -1.19318 -0.00005 0.00000 -0.00179 -0.00179 -1.19498 D13 -0.95939 -0.00002 0.00000 0.00061 0.00061 -0.95878 D14 -3.10422 -0.00002 0.00000 0.00057 0.00057 -3.10365 D15 1.15857 0.00000 0.00000 0.00079 0.00079 1.15936 D16 -3.10422 -0.00002 0.00000 0.00057 0.00057 -3.10365 D17 1.03413 -0.00002 0.00000 0.00053 0.00053 1.03466 D18 -0.98627 0.00000 0.00000 0.00075 0.00075 -0.98551 D19 1.15857 0.00000 0.00000 0.00079 0.00079 1.15935 D20 -0.98627 0.00000 0.00000 0.00075 0.00075 -0.98551 D21 -3.00666 0.00001 0.00000 0.00097 0.00097 -3.00569 D22 0.95830 -0.00001 0.00000 0.00171 0.00171 0.96001 D23 -1.16023 0.00001 0.00000 0.00233 0.00233 -1.15790 D24 3.10340 -0.00002 0.00000 0.00162 0.00162 3.10502 D25 -1.16023 0.00001 0.00000 0.00233 0.00233 -1.15790 D26 3.00441 0.00003 0.00000 0.00296 0.00296 3.00737 D27 0.98486 0.00001 0.00000 0.00225 0.00225 0.98711 D28 3.10340 -0.00002 0.00000 0.00163 0.00163 3.10502 D29 0.98486 0.00001 0.00000 0.00225 0.00225 0.98711 D30 -1.03469 -0.00002 0.00000 0.00154 0.00154 -1.03315 D31 -1.59233 -0.00001 0.00000 -0.00025 -0.00025 -1.59258 D32 0.31601 -0.00002 0.00000 -0.00057 -0.00058 0.31543 D33 2.87016 0.00001 0.00000 0.00022 0.00022 2.87038 D34 1.19356 0.00001 0.00000 0.00084 0.00084 1.19440 D35 3.10190 0.00000 0.00000 0.00051 0.00051 3.10241 D36 -0.62713 0.00004 0.00000 0.00130 0.00130 -0.62583 D37 1.59262 -0.00001 0.00000 -0.00063 -0.00063 1.59200 D38 -2.86898 -0.00004 0.00000 -0.00207 -0.00207 -2.87106 D39 -0.31603 0.00001 0.00000 0.00004 0.00004 -0.31599 D40 -1.19317 -0.00005 0.00000 -0.00181 -0.00181 -1.19497 D41 0.62841 -0.00007 0.00000 -0.00325 -0.00325 0.62516 D42 -3.10182 -0.00002 0.00000 -0.00114 -0.00114 -3.10296 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.003423 0.001800 NO RMS Displacement 0.001002 0.001200 YES Predicted change in Energy=-8.073653D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409523 -0.000440 0.292099 2 1 0 1.791143 -0.000862 1.298004 3 6 0 0.979964 1.206140 -0.246381 4 1 0 1.299468 2.125344 0.212756 5 1 0 0.837095 1.278703 -1.308629 6 6 0 0.978961 -1.206318 -0.246996 7 1 0 0.835490 -1.277817 -1.309224 8 1 0 1.298001 -2.126134 0.211209 9 6 0 -1.409372 0.000428 -0.292071 10 1 0 -1.790992 0.000314 -1.297976 11 6 0 -0.979089 1.206708 0.246503 12 1 0 -1.298042 2.126139 -0.212561 13 1 0 -0.836175 1.279104 1.308757 14 6 0 -0.979533 -1.205750 0.246928 15 1 0 -0.836103 -1.277420 1.309150 16 1 0 -1.299127 -2.125338 -0.211349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075862 0.000000 3 C 1.389359 2.121318 0.000000 4 H 2.130110 2.437265 1.076023 0.000000 5 H 2.127490 3.056474 1.074267 1.801444 0.000000 6 C 1.389297 2.121270 2.412458 3.378471 2.706016 7 H 2.127308 3.056391 2.705652 3.756754 2.556521 8 H 2.130153 2.437435 3.378547 4.251478 3.757028 9 C 2.878789 3.573743 2.676707 3.479646 2.777408 10 H 3.573742 4.423890 3.199698 4.043390 2.922538 11 C 2.676706 3.199698 2.020105 2.457001 2.392100 12 H 3.479645 4.043391 2.457001 2.632101 2.545255 13 H 2.777406 2.922538 2.392099 2.545253 3.106532 14 C 2.676266 3.198932 3.146458 4.036236 3.448536 15 H 2.776311 2.920984 3.447586 4.164318 4.023198 16 H 3.479286 4.042439 4.036611 5.000085 4.165929 6 7 8 9 10 6 C 0.000000 7 H 1.074256 0.000000 8 H 1.076011 1.801465 0.000000 9 C 2.676267 2.776314 3.479285 0.000000 10 H 3.198931 2.920985 4.042437 1.075862 0.000000 11 C 3.146458 3.447586 4.036610 1.389359 2.121318 12 H 4.036236 4.164319 5.000085 2.130109 2.437264 13 H 3.448536 4.023199 4.165928 2.127491 3.056475 14 C 2.019818 2.391885 2.456735 1.389297 2.121270 15 H 2.391883 3.106463 2.545622 2.127309 3.056391 16 H 2.456736 2.545626 2.631279 2.130153 2.437434 11 12 13 14 15 11 C 0.000000 12 H 1.076023 0.000000 13 H 1.074267 1.801444 0.000000 14 C 2.412458 3.378470 2.706017 0.000000 15 H 2.705653 3.756755 2.556523 1.074256 0.000000 16 H 3.378547 4.251477 3.757029 1.076011 1.801465 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412378 -0.000153 -0.277569 2 1 0 -1.804327 -0.000421 -1.279494 3 6 0 -0.976941 1.206278 0.256507 4 1 0 -1.300877 2.125596 -0.199284 5 1 0 -0.823129 1.278757 1.317232 6 6 0 -0.976653 -1.206180 0.257024 7 1 0 -0.822282 -1.277764 1.317717 8 1 0 -1.300665 -2.125882 -0.197908 9 6 0 1.412379 -0.000149 0.277568 10 1 0 1.804327 -0.000416 1.279494 11 6 0 0.976938 1.206281 -0.256507 12 1 0 1.300872 2.125599 0.199285 13 1 0 0.823123 1.278761 -1.317231 14 6 0 0.976656 -1.206177 -0.257024 15 1 0 0.822283 -1.277762 -1.317717 16 1 0 1.300673 -2.125878 0.197908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904075 4.0347918 2.4719380 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 231.7661262296 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\B_TS_CHAIR_OPT_tsberny3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000068 0.000001 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322385 A.U. after 9 cycles NFock= 9 Conv=0.42D-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 -0.000002032 0.000066716 -0.000023790 2 1 -0.000005943 0.000000995 -0.000007989 3 6 0.000065532 -0.000034336 0.000022284 4 1 -0.000013350 -0.000007831 -0.000009472 5 1 -0.000010003 -0.000024324 0.000018563 6 6 0.000030484 -0.000008536 -0.000016509 7 1 0.000007732 0.000000046 0.000007213 8 1 -0.000008780 0.000007201 -0.000000739 9 6 0.000002482 0.000066682 0.000023857 10 1 0.000005781 0.000001032 0.000008049 11 6 -0.000065642 -0.000034157 -0.000022514 12 1 0.000013429 -0.000007813 0.000009536 13 1 0.000009844 -0.000024424 -0.000018523 14 6 -0.000030592 -0.000008529 0.000016351 15 1 -0.000007884 0.000000082 -0.000007062 16 1 0.000008942 0.000007194 0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066716 RMS 0.000024137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072122 RMS 0.000013606 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06353 0.00979 0.01700 0.02311 0.02374 Eigenvalues --- 0.02491 0.03471 0.04514 0.05932 0.06092 Eigenvalues --- 0.06242 0.06451 0.06913 0.07046 0.07316 Eigenvalues --- 0.07463 0.07960 0.08028 0.08113 0.08564 Eigenvalues --- 0.09244 0.10005 0.11502 0.14539 0.14743 Eigenvalues --- 0.14913 0.16964 0.22074 0.36481 0.36498 Eigenvalues --- 0.36502 0.36506 0.36592 0.36596 0.36676 Eigenvalues --- 0.36679 0.37000 0.37003 0.41003 0.41574 Eigenvalues --- 0.50388 0.51216 Eigenvectors required to have negative eigenvalues: R9 R6 R2 R11 D35 1 0.56893 -0.54632 0.12742 0.12736 0.12462 D4 D39 D8 R12 R3 1 0.12454 0.12303 0.12273 -0.11729 -0.11725 RFO step: Lambda0=4.860345057D-09 Lambda=-1.11558258D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016616 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R2 2.62551 -0.00007 0.00000 -0.00012 -0.00012 2.62538 R3 2.62539 0.00000 0.00000 -0.00009 -0.00009 2.62530 R4 2.03339 -0.00001 0.00000 -0.00005 -0.00005 2.03334 R5 2.03007 -0.00002 0.00000 -0.00005 -0.00005 2.03002 R6 3.81745 0.00003 0.00000 0.00057 0.00057 3.81802 R7 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R8 2.03337 -0.00001 0.00000 -0.00003 -0.00003 2.03334 R9 3.81690 0.00004 0.00000 0.00086 0.00086 3.81776 R10 2.03308 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R11 2.62551 -0.00007 0.00000 -0.00012 -0.00012 2.62538 R12 2.62539 0.00000 0.00000 -0.00009 -0.00009 2.62530 R13 2.03339 -0.00001 0.00000 -0.00005 -0.00005 2.03334 R14 2.03007 -0.00002 0.00000 -0.00005 -0.00005 2.03002 R15 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R16 2.03337 -0.00001 0.00000 -0.00003 -0.00003 2.03334 A1 2.06279 0.00000 0.00000 0.00000 0.00000 2.06278 A2 2.06280 0.00000 0.00000 0.00006 0.00006 2.06286 A3 2.10317 0.00000 0.00000 -0.00004 -0.00004 2.10313 A4 2.07681 0.00000 0.00000 0.00012 0.00012 2.07694 A5 2.07489 0.00000 0.00000 -0.00011 -0.00011 2.07478 A6 1.77779 0.00001 0.00000 -0.00003 -0.00003 1.77776 A7 1.98637 0.00001 0.00000 0.00011 0.00011 1.98647 A8 1.75545 -0.00001 0.00000 -0.00008 -0.00008 1.75537 A9 1.68330 -0.00001 0.00000 -0.00011 -0.00011 1.68319 A10 2.07470 0.00000 0.00000 -0.00002 -0.00002 2.07468 A11 2.07699 0.00000 0.00000 0.00011 0.00011 2.07710 A12 1.77764 0.00000 0.00000 -0.00005 -0.00005 1.77759 A13 1.98643 0.00000 0.00000 0.00005 0.00005 1.98648 A14 1.68335 0.00001 0.00000 -0.00010 -0.00010 1.68325 A15 1.75545 0.00000 0.00000 -0.00009 -0.00009 1.75536 A16 2.06279 0.00000 0.00000 0.00000 0.00000 2.06278 A17 2.06280 0.00000 0.00000 0.00006 0.00006 2.06286 A18 2.10317 0.00000 0.00000 -0.00004 -0.00004 2.10313 A19 1.77779 0.00001 0.00000 -0.00003 -0.00003 1.77776 A20 1.75545 -0.00001 0.00000 -0.00008 -0.00008 1.75537 A21 1.68330 -0.00001 0.00000 -0.00011 -0.00011 1.68319 A22 2.07681 0.00000 0.00000 0.00012 0.00012 2.07694 A23 2.07490 0.00000 0.00000 -0.00011 -0.00011 2.07479 A24 1.98637 0.00001 0.00000 0.00011 0.00011 1.98647 A25 1.77764 0.00000 0.00000 -0.00005 -0.00005 1.77759 A26 1.68335 0.00001 0.00000 -0.00010 -0.00010 1.68325 A27 1.75545 0.00000 0.00000 -0.00010 -0.00010 1.75536 A28 2.07470 0.00000 0.00000 -0.00002 -0.00002 2.07468 A29 2.07699 0.00000 0.00000 0.00011 0.00011 2.07710 A30 1.98643 0.00000 0.00000 0.00005 0.00005 1.98648 D1 0.31543 0.00000 0.00000 0.00002 0.00002 0.31545 D2 2.87038 0.00001 0.00000 0.00028 0.00028 2.87066 D3 -1.59258 0.00000 0.00000 0.00009 0.00009 -1.59249 D4 3.10241 -0.00001 0.00000 0.00008 0.00008 3.10249 D5 -0.62583 0.00000 0.00000 0.00034 0.00034 -0.62549 D6 1.19440 -0.00001 0.00000 0.00015 0.00015 1.19455 D7 -2.87105 0.00000 0.00000 -0.00015 -0.00015 -2.87121 D8 -0.31599 0.00000 0.00000 0.00011 0.00011 -0.31588 D9 1.59200 0.00000 0.00000 0.00001 0.00001 1.59201 D10 0.62516 0.00001 0.00000 -0.00020 -0.00020 0.62496 D11 -3.10296 0.00001 0.00000 0.00006 0.00006 -3.10290 D12 -1.19498 0.00000 0.00000 -0.00004 -0.00004 -1.19501 D13 -0.95878 -0.00001 0.00000 -0.00018 -0.00018 -0.95896 D14 -3.10365 -0.00001 0.00000 -0.00027 -0.00027 -3.10392 D15 1.15936 -0.00001 0.00000 -0.00034 -0.00034 1.15902 D16 -3.10365 -0.00001 0.00000 -0.00027 -0.00027 -3.10392 D17 1.03466 -0.00001 0.00000 -0.00036 -0.00036 1.03430 D18 -0.98551 -0.00001 0.00000 -0.00043 -0.00043 -0.98594 D19 1.15935 -0.00001 0.00000 -0.00033 -0.00033 1.15902 D20 -0.98551 -0.00001 0.00000 -0.00043 -0.00043 -0.98594 D21 -3.00569 -0.00001 0.00000 -0.00049 -0.00049 -3.00619 D22 0.96001 0.00000 0.00000 -0.00002 -0.00002 0.95999 D23 -1.15790 0.00000 0.00000 0.00005 0.00005 -1.15785 D24 3.10502 0.00000 0.00000 0.00004 0.00004 3.10506 D25 -1.15790 0.00000 0.00000 0.00005 0.00005 -1.15785 D26 3.00737 0.00000 0.00000 0.00012 0.00012 3.00749 D27 0.98711 0.00000 0.00000 0.00011 0.00011 0.98722 D28 3.10502 0.00000 0.00000 0.00004 0.00004 3.10506 D29 0.98711 0.00000 0.00000 0.00011 0.00011 0.98722 D30 -1.03315 0.00000 0.00000 0.00011 0.00011 -1.03305 D31 -1.59258 0.00000 0.00000 0.00009 0.00009 -1.59249 D32 0.31543 0.00000 0.00000 0.00002 0.00002 0.31545 D33 2.87038 0.00001 0.00000 0.00028 0.00028 2.87066 D34 1.19440 -0.00001 0.00000 0.00015 0.00015 1.19455 D35 3.10241 -0.00001 0.00000 0.00008 0.00008 3.10249 D36 -0.62583 0.00000 0.00000 0.00034 0.00034 -0.62549 D37 1.59200 0.00000 0.00000 0.00001 0.00001 1.59201 D38 -2.87106 0.00000 0.00000 -0.00015 -0.00015 -2.87121 D39 -0.31599 0.00000 0.00000 0.00011 0.00011 -0.31588 D40 -1.19497 0.00000 0.00000 -0.00004 -0.00004 -1.19501 D41 0.62516 0.00001 0.00000 -0.00020 -0.00020 0.62496 D42 -3.10296 0.00001 0.00000 0.00006 0.00006 -3.10290 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000625 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-5.334947D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3894 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0201 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0198 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3894 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.189 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1897 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5027 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.9926 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8827 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8596 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8104 -DE/DX = 0.0 ! ! A8 A(4,3,11) 100.5799 -DE/DX = 0.0 ! ! A9 A(5,3,11) 96.446 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8717 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0027 -DE/DX = 0.0 ! ! A12 A(1,6,14) 101.8512 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8142 -DE/DX = 0.0 ! ! A14 A(7,6,14) 96.4491 -DE/DX = 0.0 ! ! A15 A(8,6,14) 100.5799 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.189 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1896 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5027 -DE/DX = 0.0 ! ! A19 A(3,11,9) 101.8596 -DE/DX = 0.0 ! ! A20 A(3,11,12) 100.5799 -DE/DX = 0.0 ! ! A21 A(3,11,13) 96.4459 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.9925 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8827 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8104 -DE/DX = 0.0 ! ! A25 A(6,14,9) 101.8512 -DE/DX = 0.0 ! ! A26 A(6,14,15) 96.449 -DE/DX = 0.0 ! ! A27 A(6,14,16) 100.58 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8718 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0026 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8142 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0729 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4606 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2479 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.755 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8573 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 68.4341 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.4992 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.1047 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 91.2149 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 35.8189 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.7866 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -68.467 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.9342 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -177.8262 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 66.4262 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.8262 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 59.2818 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.4658 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 66.4261 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -56.4658 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -172.2135 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 55.0048 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) -66.3428 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) 177.9047 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) -66.3428 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 172.3096 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.5571 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) 177.9047 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.5571 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -59.1954 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -91.2478 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0731 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.4608 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) 68.434 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7549 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8574 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 91.2148 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -164.4994 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -18.1049 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -68.4669 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 35.8189 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.7866 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409523 -0.000440 0.292099 2 1 0 1.791143 -0.000862 1.298004 3 6 0 0.979964 1.206140 -0.246381 4 1 0 1.299468 2.125344 0.212756 5 1 0 0.837095 1.278703 -1.308629 6 6 0 0.978961 -1.206318 -0.246996 7 1 0 0.835490 -1.277817 -1.309224 8 1 0 1.298001 -2.126134 0.211209 9 6 0 -1.409372 0.000428 -0.292071 10 1 0 -1.790992 0.000314 -1.297976 11 6 0 -0.979089 1.206708 0.246503 12 1 0 -1.298042 2.126139 -0.212561 13 1 0 -0.836175 1.279104 1.308757 14 6 0 -0.979533 -1.205750 0.246928 15 1 0 -0.836103 -1.277420 1.309150 16 1 0 -1.299127 -2.125338 -0.211349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075862 0.000000 3 C 1.389359 2.121318 0.000000 4 H 2.130110 2.437265 1.076023 0.000000 5 H 2.127490 3.056474 1.074267 1.801444 0.000000 6 C 1.389297 2.121270 2.412458 3.378471 2.706016 7 H 2.127308 3.056391 2.705652 3.756754 2.556521 8 H 2.130153 2.437435 3.378547 4.251478 3.757028 9 C 2.878789 3.573743 2.676707 3.479646 2.777408 10 H 3.573742 4.423890 3.199698 4.043390 2.922538 11 C 2.676706 3.199698 2.020105 2.457001 2.392100 12 H 3.479645 4.043391 2.457001 2.632101 2.545255 13 H 2.777406 2.922538 2.392099 2.545253 3.106532 14 C 2.676266 3.198932 3.146458 4.036236 3.448536 15 H 2.776311 2.920984 3.447586 4.164318 4.023198 16 H 3.479286 4.042439 4.036611 5.000085 4.165929 6 7 8 9 10 6 C 0.000000 7 H 1.074256 0.000000 8 H 1.076011 1.801465 0.000000 9 C 2.676267 2.776314 3.479285 0.000000 10 H 3.198931 2.920985 4.042437 1.075862 0.000000 11 C 3.146458 3.447586 4.036610 1.389359 2.121318 12 H 4.036236 4.164319 5.000085 2.130109 2.437264 13 H 3.448536 4.023199 4.165928 2.127491 3.056475 14 C 2.019818 2.391885 2.456735 1.389297 2.121270 15 H 2.391883 3.106463 2.545622 2.127309 3.056391 16 H 2.456736 2.545626 2.631279 2.130153 2.437434 11 12 13 14 15 11 C 0.000000 12 H 1.076023 0.000000 13 H 1.074267 1.801444 0.000000 14 C 2.412458 3.378470 2.706017 0.000000 15 H 2.705653 3.756755 2.556523 1.074256 0.000000 16 H 3.378547 4.251477 3.757029 1.076011 1.801465 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412378 -0.000153 -0.277569 2 1 0 -1.804327 -0.000421 -1.279494 3 6 0 -0.976941 1.206278 0.256507 4 1 0 -1.300877 2.125596 -0.199284 5 1 0 -0.823129 1.278757 1.317232 6 6 0 -0.976653 -1.206180 0.257024 7 1 0 -0.822282 -1.277764 1.317717 8 1 0 -1.300665 -2.125882 -0.197908 9 6 0 1.412379 -0.000149 0.277568 10 1 0 1.804327 -0.000416 1.279494 11 6 0 0.976938 1.206281 -0.256507 12 1 0 1.300872 2.125599 0.199285 13 1 0 0.823123 1.278761 -1.317231 14 6 0 0.976656 -1.206177 -0.257024 15 1 0 0.822283 -1.277762 -1.317717 16 1 0 1.300673 -2.125878 0.197908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904075 4.0347918 2.4719380 ********************************************************************** 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 -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03221 -0.95527 -0.87201 Alpha occ. eigenvalues -- -0.76461 -0.74764 -0.65469 -0.63079 -0.60685 Alpha occ. eigenvalues -- -0.57220 -0.52885 -0.50793 -0.50757 -0.50294 Alpha occ. eigenvalues -- -0.47899 -0.33723 -0.28098 Alpha virt. eigenvalues -- 0.14405 0.20692 0.28000 0.28799 0.30969 Alpha virt. eigenvalues -- 0.32785 0.33097 0.34117 0.37754 0.38024 Alpha virt. eigenvalues -- 0.38455 0.38820 0.41868 0.53023 0.53981 Alpha virt. eigenvalues -- 0.57305 0.57352 0.87999 0.88845 0.89376 Alpha virt. eigenvalues -- 0.93605 0.97945 0.98262 1.06956 1.07131 Alpha virt. eigenvalues -- 1.07490 1.09167 1.12132 1.14703 1.20027 Alpha virt. eigenvalues -- 1.26123 1.28945 1.29574 1.31541 1.33173 Alpha virt. eigenvalues -- 1.34290 1.38374 1.40629 1.41954 1.43378 Alpha virt. eigenvalues -- 1.45967 1.48838 1.61268 1.62725 1.67691 Alpha virt. eigenvalues -- 1.77729 1.95870 2.00069 2.28245 2.30825 Alpha virt. eigenvalues -- 2.75411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303851 0.407697 0.438489 -0.044495 -0.049693 0.438379 2 H 0.407697 0.468745 -0.042377 -0.002381 0.002273 -0.042391 3 C 0.438489 -0.042377 5.373209 0.387626 0.397075 -0.112838 4 H -0.044495 -0.002381 0.387626 0.471816 -0.024089 0.003387 5 H -0.049693 0.002273 0.397075 -0.024089 0.474396 0.000553 6 C 0.438379 -0.042391 -0.112838 0.003387 0.000553 5.373443 7 H -0.049717 0.002275 0.000556 -0.000042 0.001853 0.397081 8 H -0.044474 -0.002378 0.003385 -0.000062 -0.000042 0.387632 9 C -0.052725 0.000010 -0.055835 0.001085 -0.006388 -0.055908 10 H 0.000010 0.000004 0.000220 -0.000016 0.000397 0.000215 11 C -0.055835 0.000220 0.093282 -0.010548 -0.021020 -0.018443 12 H 0.001085 -0.000016 -0.010547 -0.000293 -0.000564 0.000187 13 H -0.006388 0.000397 -0.021020 -0.000564 0.000959 0.000460 14 C -0.055908 0.000215 -0.018443 0.000187 0.000460 0.093330 15 H -0.006401 0.000399 0.000461 -0.000011 -0.000005 -0.021042 16 H 0.001086 -0.000016 0.000187 0.000000 -0.000011 -0.010564 7 8 9 10 11 12 1 C -0.049717 -0.044474 -0.052725 0.000010 -0.055835 0.001085 2 H 0.002275 -0.002378 0.000010 0.000004 0.000220 -0.000016 3 C 0.000556 0.003385 -0.055835 0.000220 0.093282 -0.010547 4 H -0.000042 -0.000062 0.001085 -0.000016 -0.010548 -0.000293 5 H 0.001853 -0.000042 -0.006388 0.000397 -0.021020 -0.000564 6 C 0.397081 0.387632 -0.055908 0.000215 -0.018443 0.000187 7 H 0.474409 -0.024075 -0.006401 0.000399 0.000461 -0.000011 8 H -0.024075 0.471750 0.001086 -0.000016 0.000187 0.000000 9 C -0.006401 0.001086 5.303850 0.407698 0.438489 -0.044495 10 H 0.000399 -0.000016 0.407698 0.468745 -0.042377 -0.002381 11 C 0.000461 0.000187 0.438489 -0.042377 5.373209 0.387626 12 H -0.000011 0.000000 -0.044495 -0.002381 0.387626 0.471816 13 H -0.000005 -0.000011 -0.049693 0.002273 0.397075 -0.024089 14 C -0.021042 -0.010565 0.438379 -0.042391 -0.112838 0.003387 15 H 0.000961 -0.000563 -0.049717 0.002275 0.000556 -0.000042 16 H -0.000563 -0.000293 -0.044474 -0.002378 0.003385 -0.000062 13 14 15 16 1 C -0.006388 -0.055908 -0.006401 0.001086 2 H 0.000397 0.000215 0.000399 -0.000016 3 C -0.021020 -0.018443 0.000461 0.000187 4 H -0.000564 0.000187 -0.000011 0.000000 5 H 0.000959 0.000460 -0.000005 -0.000011 6 C 0.000460 0.093330 -0.021042 -0.010564 7 H -0.000005 -0.021042 0.000961 -0.000563 8 H -0.000011 -0.010565 -0.000563 -0.000293 9 C -0.049693 0.438379 -0.049717 -0.044474 10 H 0.002273 -0.042391 0.002275 -0.002378 11 C 0.397075 -0.112838 0.000556 0.003385 12 H -0.024089 0.003387 -0.000042 -0.000062 13 H 0.474396 0.000553 0.001853 -0.000042 14 C 0.000553 5.373443 0.397081 0.387632 15 H 0.001853 0.397081 0.474409 -0.024075 16 H -0.000042 0.387632 -0.024075 0.471750 Mulliken charges: 1 1 C -0.224962 2 H 0.207325 3 C -0.433428 4 H 0.218400 5 H 0.223847 6 C -0.433482 7 H 0.223861 8 H 0.218440 9 C -0.224962 10 H 0.207325 11 C -0.433428 12 H 0.218399 13 H 0.223847 14 C -0.433482 15 H 0.223861 16 H 0.218439 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017637 3 C 0.008818 6 C 0.008819 9 C -0.017637 11 C 0.008818 14 C 0.008819 Electronic spatial extent (au): = 569.8443 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0005 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3752 YY= -35.6423 ZZ= -36.8772 XY= 0.0000 XZ= 2.0257 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4103 YY= 3.3226 ZZ= 2.0877 XY= 0.0000 XZ= 2.0257 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0050 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0017 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0032 YYZ= 0.0000 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5489 YYYY= -308.2593 ZZZZ= -86.4946 XXXY= -0.0001 XXXZ= 13.2374 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6534 ZZZY= 0.0000 XXYY= -111.4702 XXZZ= -73.4489 YYZZ= -68.8266 XXYZ= 0.0000 YYXZ= 4.0244 ZZXY= 0.0000 N-N= 2.317661262296D+02 E-N=-1.001872800512D+03 KE= 2.312264534231D+02 1|1| IMPERIAL COLLEGE-CHWS-148|FTS|RHF|3-21G|C6H10|KL1111|23-Mar-2015| 0||# opt=(ts,modredundant,noeigen) hf/3-21g geom=connectivity integral =grid=ultrafine||Title Card Required||0,1|C,1.4095229013,-0.0004403672 ,0.2920992627|H,1.7911430796,-0.0008620229,1.2980041286|C,0.9799642041 ,1.2061399883,-0.2463805197|H,1.2994679906,2.1253439551,0.2127555504|H ,0.8370946414,1.2787033362,-1.308629058|C,0.9789613143,-1.2063175925,- 0.2469956609|H,0.835490192,-1.2778170774,-1.3092241139|H,1.2980010189, -2.1261335866,0.2112094498|C,-1.4093724678,0.0004279772,-0.2920708425| H,-1.7909916597,0.0003143361,-1.2979761668|C,-0.9790892169,1.206708074 2,0.2465033808|H,-1.2980424321,2.1261390755,-0.2125610843|H,-0.8361745 921,1.2791035522,1.308757243|C,-0.9795334334,-1.2057499213,0.246928195 4|H,-0.8361029796,-1.277419881,1.3091504546|H,-1.2991265606,-2.1253378 459,-0.2113492192||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193224| RMSD=4.227e-009|RMSF=2.414e-005|Dipole=0.0000014,-0.0001899,0.|Quadrup ole=-4.05281,2.4702927,1.5825173,0.0019011,1.4484187,-0.0003993|PG=C01 [X(C6H10)]||@ THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 23 11:48:42 2015.