Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 604. 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 28-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_chairbond_ts_OPT.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt=(modredundant,noeigen) rhf/3-21g geom=connectivity -------------------------------------------------------- 1/11=1,18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- JS_CHAIR_ts_bond_opt -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.51445 -0.1147 -0.23677 H 1.917 -0.37862 -1.19893 C 1.11377 -1.12741 0.58405 C 1.20749 1.21887 0.00286 H 1.04823 1.5407 1.0153 H 1.63645 1.97509 -0.6311 H 0.93868 -0.94489 1.62809 H 1.34023 -2.15392 0.35438 C -1.41255 -0.00001 0.27761 H -1.80441 -0.00004 1.27956 C -0.97709 -1.20617 -0.25683 C -0.9771 1.20618 -0.25677 H -0.82285 1.27807 -1.31744 H -1.30084 2.12575 0.19857 H -0.82284 -1.278 -1.31751 H -1.30084 -2.12577 0.19846 Add virtual bond connecting atoms C11 and C3 Dist= 4.26D+00. Add virtual bond connecting atoms C12 and C4 Dist= 4.16D+00. The following ModRedundant input section has been read: B 3 11 F B 4 12 F 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) 1.3638 estimate D2E/DX2 ! ! R3 R(1,4) 1.3893 estimate D2E/DX2 ! ! R4 R(3,7) 1.0742 estimate D2E/DX2 ! ! R5 R(3,8) 1.076 estimate D2E/DX2 ! ! R6 R(3,11) 2.255 Frozen ! ! R7 R(4,5) 1.0742 estimate D2E/DX2 ! ! R8 R(4,6) 1.076 estimate D2E/DX2 ! ! R9 R(4,12) 2.2 Frozen ! ! R10 R(9,10) 1.0759 estimate D2E/DX2 ! ! R11 R(9,11) 1.3893 estimate D2E/DX2 ! ! R12 R(9,12) 1.3893 estimate D2E/DX2 ! ! R13 R(11,15) 1.0742 estimate D2E/DX2 ! ! R14 R(11,16) 1.076 estimate D2E/DX2 ! ! R15 R(12,13) 1.0742 estimate D2E/DX2 ! ! R16 R(12,14) 1.076 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.7776 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.1909 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.9618 estimate D2E/DX2 ! ! A4 A(1,3,7) 120.4427 estimate D2E/DX2 ! ! A5 A(1,3,8) 121.2068 estimate D2E/DX2 ! ! A6 A(1,3,11) 94.239 estimate D2E/DX2 ! ! A7 A(7,3,8) 113.8186 estimate D2E/DX2 ! ! A8 A(7,3,11) 102.5459 estimate D2E/DX2 ! ! A9 A(8,3,11) 94.7168 estimate D2E/DX2 ! ! A10 A(1,4,5) 118.8749 estimate D2E/DX2 ! ! A11 A(1,4,6) 119.0075 estimate D2E/DX2 ! ! A12 A(1,4,12) 101.1577 estimate D2E/DX2 ! ! A13 A(5,4,6) 113.8186 estimate D2E/DX2 ! ! A14 A(5,4,12) 88.0362 estimate D2E/DX2 ! ! A15 A(6,4,12) 109.2926 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.1909 estimate D2E/DX2 ! ! A17 A(10,9,12) 118.1909 estimate D2E/DX2 ! ! A18 A(11,9,12) 120.5019 estimate D2E/DX2 ! ! A19 A(3,11,9) 96.7108 estimate D2E/DX2 ! ! A20 A(3,11,15) 103.7321 estimate D2E/DX2 ! ! A21 A(3,11,16) 98.6875 estimate D2E/DX2 ! ! A22 A(9,11,15) 118.8748 estimate D2E/DX2 ! ! A23 A(9,11,16) 119.0075 estimate D2E/DX2 ! ! A24 A(15,11,16) 113.8186 estimate D2E/DX2 ! ! A25 A(4,12,9) 105.7156 estimate D2E/DX2 ! ! A26 A(4,12,13) 88.4842 estimate D2E/DX2 ! ! A27 A(4,12,14) 104.1171 estimate D2E/DX2 ! ! A28 A(9,12,13) 118.8748 estimate D2E/DX2 ! ! A29 A(9,12,14) 119.0075 estimate D2E/DX2 ! ! A30 A(13,12,14) 113.8186 estimate D2E/DX2 ! ! D1 D(2,1,3,7) 164.6908 estimate D2E/DX2 ! ! D2 D(2,1,3,8) 10.0442 estimate D2E/DX2 ! ! D3 D(2,1,3,11) -88.0792 estimate D2E/DX2 ! ! D4 D(4,1,3,7) -27.3651 estimate D2E/DX2 ! ! D5 D(4,1,3,8) 177.9883 estimate D2E/DX2 ! ! D6 D(4,1,3,11) 79.8649 estimate D2E/DX2 ! ! D7 D(2,1,4,5) -164.4978 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -18.0793 estimate D2E/DX2 ! ! D9 D(2,1,4,12) 101.5525 estimate D2E/DX2 ! ! D10 D(3,1,4,5) 27.6051 estimate D2E/DX2 ! ! D11 D(3,1,4,6) 174.0235 estimate D2E/DX2 ! ! D12 D(3,1,4,12) -66.3446 estimate D2E/DX2 ! ! D13 D(1,3,11,9) -70.5551 estimate D2E/DX2 ! ! D14 D(1,3,11,15) 51.4024 estimate D2E/DX2 ! ! D15 D(1,3,11,16) 168.6534 estimate D2E/DX2 ! ! D16 D(7,3,11,9) 51.9238 estimate D2E/DX2 ! ! D17 D(7,3,11,15) 173.8813 estimate D2E/DX2 ! ! D18 D(7,3,11,16) -68.8678 estimate D2E/DX2 ! ! D19 D(8,3,11,9) 167.6129 estimate D2E/DX2 ! ! D20 D(8,3,11,15) -70.4296 estimate D2E/DX2 ! ! D21 D(8,3,11,16) 46.8213 estimate D2E/DX2 ! ! D22 D(1,4,12,9) 37.4038 estimate D2E/DX2 ! ! D23 D(1,4,12,13) -82.2251 estimate D2E/DX2 ! ! D24 D(1,4,12,14) 163.5758 estimate D2E/DX2 ! ! D25 D(5,4,12,9) -81.6564 estimate D2E/DX2 ! ! D26 D(5,4,12,13) 158.7147 estimate D2E/DX2 ! ! D27 D(5,4,12,14) 44.5156 estimate D2E/DX2 ! ! D28 D(6,4,12,9) 163.7539 estimate D2E/DX2 ! ! D29 D(6,4,12,13) 44.125 estimate D2E/DX2 ! ! D30 D(6,4,12,14) -70.0741 estimate D2E/DX2 ! ! D31 D(10,9,11,3) -85.7568 estimate D2E/DX2 ! ! D32 D(10,9,11,15) 164.4978 estimate D2E/DX2 ! ! D33 D(10,9,11,16) 18.0794 estimate D2E/DX2 ! ! D34 D(12,9,11,3) 73.9327 estimate D2E/DX2 ! ! D35 D(12,9,11,15) -35.8127 estimate D2E/DX2 ! ! D36 D(12,9,11,16) 177.7689 estimate D2E/DX2 ! ! D37 D(10,9,12,4) 98.3914 estimate D2E/DX2 ! ! D38 D(10,9,12,13) -164.4978 estimate D2E/DX2 ! ! D39 D(10,9,12,14) -18.0793 estimate D2E/DX2 ! ! D40 D(11,9,12,4) -61.2981 estimate D2E/DX2 ! ! D41 D(11,9,12,13) 35.8127 estimate D2E/DX2 ! ! D42 D(11,9,12,14) -177.7688 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514452 -0.114703 -0.236773 2 1 0 1.916998 -0.378624 -1.198935 3 6 0 1.113773 -1.127410 0.584049 4 6 0 1.207493 1.218871 0.002856 5 1 0 1.048228 1.540699 1.015305 6 1 0 1.636446 1.975087 -0.631097 7 1 0 0.938684 -0.944892 1.628091 8 1 0 1.340229 -2.153923 0.354380 9 6 0 -1.412551 -0.000009 0.277611 10 1 0 -1.804407 -0.000036 1.279561 11 6 0 -0.977094 -1.206167 -0.256828 12 6 0 -0.977098 1.206177 -0.256765 13 1 0 -0.822846 1.278065 -1.317440 14 1 0 -1.300844 2.125753 0.198566 15 1 0 -0.822841 -1.278000 -1.317506 16 1 0 -1.300837 -2.125768 0.198456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.363770 2.094011 0.000000 4 C 1.389267 2.121247 2.419009 0.000000 5 H 2.127302 3.056374 2.703531 1.074240 0.000000 6 H 2.130163 2.437438 3.372722 1.075992 1.801480 7 H 2.120952 3.044640 1.074240 2.719470 2.562356 8 H 2.130313 2.428402 1.075992 3.393660 3.764613 9 C 2.974070 3.661890 2.783388 2.902721 2.995565 10 H 3.650649 4.487218 3.204759 3.491024 3.252879 11 C 2.720201 3.154070 2.254994 3.274242 3.642186 12 C 2.820096 3.431482 3.244124 2.200000 2.414956 13 H 2.927559 3.203968 3.626632 2.422593 3.001931 14 H 3.624232 4.310386 4.069649 2.674414 2.554896 15 H 2.825630 2.886114 2.718283 3.478501 4.109497 16 H 3.487070 3.919142 2.641163 4.185282 4.430386 6 7 8 9 10 6 H 0.000000 7 H 3.757270 0.000000 8 H 4.255306 1.801480 0.000000 9 C 3.744748 2.871395 3.496146 0.000000 10 H 4.403543 2.922118 3.922234 1.075850 0.000000 11 C 4.134131 2.700257 2.577169 1.389267 2.121247 12 C 2.749901 3.442383 4.127199 1.389267 2.121247 13 H 2.646700 4.089092 4.387758 2.127302 3.056374 14 H 3.055931 4.060529 5.031419 2.130163 2.437438 15 H 4.135435 3.448256 2.870770 2.127302 3.056373 16 H 5.112024 2.907538 2.645815 2.130163 2.437438 11 12 13 14 15 11 C 0.000000 12 C 2.412344 0.000000 13 H 2.705568 1.074240 0.000000 14 H 3.378445 1.075992 1.801480 0.000000 15 H 1.074240 2.705568 2.556065 3.756660 0.000000 16 H 1.075992 3.378445 3.756660 4.251521 1.801480 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 1.424010 -0.131822 -0.305129 2 1 0 1.795171 -0.293233 -1.301944 3 6 0 1.002875 -1.220353 0.400289 4 6 0 1.173498 1.173689 0.098540 5 1 0 1.048689 1.377963 1.145768 6 1 0 1.617144 1.984444 -0.452472 7 1 0 0.857622 -1.157515 1.462807 8 1 0 1.184907 -2.219528 0.044941 9 6 0 -1.484603 0.024124 0.295494 10 1 0 -1.854302 -0.081486 1.300294 11 6 0 -1.107258 -1.124359 -0.389094 12 6 0 -1.015110 1.269259 -0.103606 13 1 0 -0.881316 1.461572 -1.151989 14 1 0 -1.293518 2.138866 0.465631 15 1 0 -0.978954 -1.074652 -1.454485 16 1 0 -1.455920 -2.079653 -0.037514 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5689793 3.5692379 2.3145762 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 226.7816992012 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= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724324. 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) = -231.603434127 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0023 ********************************************************************** 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 -- -11.17703 -11.17366 -11.16676 -11.16599 -11.15463 Alpha occ. eigenvalues -- -11.15245 -1.08783 -1.04061 -0.93687 -0.88200 Alpha occ. eigenvalues -- -0.75627 -0.74703 -0.65222 -0.63650 -0.59795 Alpha occ. eigenvalues -- -0.57889 -0.52912 -0.51342 -0.50025 -0.49616 Alpha occ. eigenvalues -- -0.47623 -0.30283 -0.29880 Alpha virt. eigenvalues -- 0.14793 0.17149 0.28221 0.28734 0.31014 Alpha virt. eigenvalues -- 0.31584 0.32737 0.33341 0.37480 0.37714 Alpha virt. eigenvalues -- 0.38638 0.39642 0.41731 0.52502 0.53558 Alpha virt. eigenvalues -- 0.58153 0.59835 0.87086 0.88107 0.88355 Alpha virt. eigenvalues -- 0.93674 0.98562 1.01049 1.05638 1.07210 Alpha virt. eigenvalues -- 1.07577 1.10001 1.12314 1.13361 1.17729 Alpha virt. eigenvalues -- 1.23886 1.30195 1.30302 1.30385 1.33891 Alpha virt. eigenvalues -- 1.35264 1.38105 1.39037 1.39899 1.42760 Alpha virt. eigenvalues -- 1.44244 1.48507 1.56192 1.63317 1.67872 Alpha virt. eigenvalues -- 1.74322 1.87253 1.95531 2.22965 2.25091 Alpha virt. eigenvalues -- 2.63690 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.276637 0.405424 0.447670 0.428876 -0.053376 -0.047171 2 H 0.405424 0.462226 -0.042717 -0.039352 0.002232 -0.002321 3 C 0.447670 -0.042717 5.285556 -0.103411 0.000820 0.003035 4 C 0.428876 -0.039352 -0.103411 5.303048 0.396611 0.391582 5 H -0.053376 0.002232 0.000820 0.396611 0.474475 -0.025249 6 H -0.047171 -0.002321 0.003035 0.391582 -0.025249 0.478745 7 H -0.051964 0.002301 0.396784 -0.000053 0.001842 -0.000008 8 H -0.046145 -0.002294 0.388954 0.002912 -0.000026 -0.000056 9 C -0.035243 0.000066 -0.035922 -0.027449 -0.002600 0.000306 10 H -0.000049 0.000003 0.000045 0.000187 0.000125 -0.000004 11 C -0.038689 0.000076 0.091512 -0.016365 0.000344 0.000127 12 C -0.033175 0.000124 -0.017816 0.106988 -0.015785 -0.004164 13 H -0.003856 0.000141 0.000309 -0.016009 0.000653 -0.000399 14 H 0.000506 -0.000004 0.000145 -0.006056 -0.000527 0.000081 15 H -0.003808 0.000250 -0.006825 0.000227 0.000000 -0.000007 16 H 0.000498 -0.000010 -0.006296 0.000108 -0.000004 0.000000 7 8 9 10 11 12 1 C -0.051964 -0.046145 -0.035243 -0.000049 -0.038689 -0.033175 2 H 0.002301 -0.002294 0.000066 0.000003 0.000076 0.000124 3 C 0.396784 0.388954 -0.035922 0.000045 0.091512 -0.017816 4 C -0.000053 0.002912 -0.027449 0.000187 -0.016365 0.106988 5 H 0.001842 -0.000026 -0.002600 0.000125 0.000344 -0.015785 6 H -0.000008 -0.000056 0.000306 -0.000004 0.000127 -0.004164 7 H 0.468933 -0.024943 -0.003047 0.000257 -0.006121 0.000187 8 H -0.024943 0.467738 0.000411 -0.000013 -0.006250 0.000119 9 C -0.003047 0.000411 5.272033 0.406149 0.448293 0.431883 10 H 0.000257 -0.000013 0.406149 0.469068 -0.041738 -0.042130 11 C -0.006121 -0.006250 0.448293 -0.041738 5.293640 -0.110241 12 C 0.000187 0.000119 0.431883 -0.042130 -0.110241 5.306136 13 H 0.000001 -0.000005 -0.051740 0.002324 0.000176 0.395375 14 H -0.000006 0.000000 -0.046818 -0.002441 0.003320 0.390169 15 H 0.000174 0.000014 -0.051512 0.002321 0.393363 -0.000189 16 H 0.000030 -0.000013 -0.045788 -0.002472 0.386229 0.003363 13 14 15 16 1 C -0.003856 0.000506 -0.003808 0.000498 2 H 0.000141 -0.000004 0.000250 -0.000010 3 C 0.000309 0.000145 -0.006825 -0.006296 4 C -0.016009 -0.006056 0.000227 0.000108 5 H 0.000653 -0.000527 0.000000 -0.000004 6 H -0.000399 0.000081 -0.000007 0.000000 7 H 0.000001 -0.000006 0.000174 0.000030 8 H -0.000005 0.000000 0.000014 -0.000013 9 C -0.051740 -0.046818 -0.051512 -0.045788 10 H 0.002324 -0.002441 0.002321 -0.002472 11 C 0.000176 0.003320 0.393363 0.386229 12 C 0.395375 0.390169 -0.000189 0.003363 13 H 0.476817 -0.025300 0.001969 -0.000038 14 H -0.025300 0.481676 -0.000016 -0.000061 15 H 0.001969 -0.000016 0.475377 -0.025928 16 H -0.000038 -0.000061 -0.025928 0.475946 Mulliken charges: 1 1 C -0.246133 2 H 0.213857 3 C -0.401844 4 C -0.421843 5 H 0.220465 6 H 0.205504 7 H 0.215631 8 H 0.219598 9 C -0.259022 10 H 0.208368 11 C -0.397676 12 C -0.410843 13 H 0.219581 14 H 0.205331 15 H 0.214590 16 H 0.214437 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032276 3 C 0.033385 4 C 0.004126 9 C -0.050654 11 C 0.031351 12 C 0.014069 Electronic spatial extent (au): = 600.3767 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1235 Y= -0.3576 Z= -0.0116 Tot= 0.3785 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.4079 YY= -35.8731 ZZ= -36.5965 XY= 0.5997 XZ= -1.6255 YZ= 0.1680 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7821 YY= 2.7527 ZZ= 2.0293 XY= 0.5997 XZ= -1.6255 YZ= 0.1680 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0708 YYY= -1.9213 ZZZ= 0.0284 XYY= 0.2652 XXY= -0.2881 XXZ= -0.1719 XZZ= 0.0357 YZZ= -0.1242 YYZ= 0.2075 XYZ= -0.7816 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -448.1609 YYYY= -306.5342 ZZZZ= -89.9984 XXXY= 5.1921 XXXZ= -13.4940 YYYX= 1.5688 YYYZ= 0.8167 ZZZX= -1.6758 ZZZY= 0.1829 XXYY= -116.2029 XXZZ= -79.7330 YYZZ= -68.5940 XXYZ= 0.2624 YYXZ= -3.2766 ZZXY= 0.0148 N-N= 2.267816992012D+02 E-N=-9.917976757991D+02 KE= 2.310744513490D+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 0.008809730 0.010095178 -0.006144400 2 1 -0.001857099 0.000650576 -0.001274239 3 6 -0.010816667 -0.014723656 -0.005572945 4 6 -0.010140718 -0.004359285 0.014860124 5 1 0.004083016 -0.000805830 0.000865525 6 1 -0.008855691 0.000230830 -0.003915076 7 1 -0.009025224 0.001583266 -0.002444084 8 1 0.003627614 0.002338712 -0.001171630 9 6 0.018759771 -0.003851442 0.000484996 10 1 -0.000410680 -0.000582414 -0.000326688 11 6 -0.013370568 0.004973637 0.015394780 12 6 0.003797620 0.003675967 -0.014485049 13 1 -0.002717612 -0.000224196 -0.000139353 14 1 0.004256721 0.000114781 0.001076828 15 1 0.012329504 0.000757976 0.002141442 16 1 0.001530283 0.000125899 0.000649770 ------------------------------------------------------------------- Cartesian Forces: Max 0.018759771 RMS 0.007048442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014025588 RMS 0.003820071 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00764 0.01644 0.02324 0.02428 0.03547 Eigenvalues --- 0.04164 0.04369 0.06019 0.06065 0.06230 Eigenvalues --- 0.06573 0.06844 0.07190 0.07422 0.07563 Eigenvalues --- 0.07809 0.07957 0.08488 0.09024 0.09495 Eigenvalues --- 0.11497 0.13940 0.14900 0.15606 0.16982 Eigenvalues --- 0.22024 0.36483 0.36483 0.36483 0.36483 Eigenvalues --- 0.36500 0.36500 0.36699 0.36699 0.36699 Eigenvalues --- 0.36699 0.43704 0.45735 0.47440 0.50650 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.04195676D-02 EMin= 7.63524128D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05048688 RMS(Int)= 0.00153022 Iteration 2 RMS(Cart)= 0.00175720 RMS(Int)= 0.00079227 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00079227 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079227 Iteration 1 RMS(Cart)= 0.00003426 RMS(Int)= 0.00000989 Iteration 2 RMS(Cart)= 0.00000472 RMS(Int)= 0.00001046 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00001062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00029 0.00000 0.00076 0.00076 2.03382 R2 2.57715 0.00778 0.00000 0.02137 0.02130 2.59845 R3 2.62533 -0.00094 0.00000 -0.00222 -0.00232 2.62301 R4 2.03002 -0.00064 0.00000 -0.00168 -0.00168 2.02834 R5 2.03333 -0.00122 0.00000 -0.00324 -0.00324 2.03009 R6 4.26132 -0.01403 0.00000 0.00000 0.00000 4.26132 R7 2.03002 -0.00003 0.00000 -0.00008 -0.00008 2.02994 R8 2.03333 -0.00106 0.00000 -0.00283 -0.00283 2.03050 R9 4.15740 -0.01238 0.00000 0.00000 0.00000 4.15740 R10 2.03306 -0.00015 0.00000 -0.00041 -0.00041 2.03265 R11 2.62534 -0.00934 0.00000 -0.01674 -0.01664 2.60870 R12 2.62533 0.00205 0.00000 -0.00169 -0.00159 2.62374 R13 2.03002 -0.00039 0.00000 -0.00105 -0.00105 2.02897 R14 2.03333 -0.00029 0.00000 -0.00078 -0.00078 2.03255 R15 2.03002 -0.00027 0.00000 -0.00071 -0.00071 2.02931 R16 2.03333 -0.00073 0.00000 -0.00194 -0.00194 2.03139 A1 2.05561 0.00218 0.00000 0.00473 0.00509 2.06069 A2 2.06282 0.00158 0.00000 -0.00390 -0.00364 2.05918 A3 2.14609 -0.00412 0.00000 -0.00535 -0.00634 2.13975 A4 2.10212 -0.00128 0.00000 -0.00742 -0.00739 2.09474 A5 2.11546 0.00072 0.00000 -0.00292 -0.00350 2.11195 A6 1.64478 0.00141 0.00000 0.02757 0.02611 1.67089 A7 1.98651 0.00171 0.00000 0.01985 0.02028 2.00679 A8 1.78976 -0.00697 0.00000 -0.08241 -0.08230 1.70746 A9 1.65312 0.00277 0.00000 0.03009 0.03097 1.68409 A10 2.07476 0.00116 0.00000 0.01432 0.01364 2.08840 A11 2.07707 -0.00011 0.00000 -0.00491 -0.00662 2.07045 A12 1.76553 0.00250 0.00000 0.00176 -0.00047 1.76507 A13 1.98651 0.00045 0.00000 0.01451 0.01584 2.00235 A14 1.53652 0.00294 0.00000 0.05245 0.05302 1.58954 A15 1.90752 -0.00777 0.00000 -0.08913 -0.08915 1.81837 A16 2.06282 -0.00376 0.00000 -0.00608 -0.00641 2.05641 A17 2.06282 -0.00073 0.00000 0.00180 0.00152 2.06434 A18 2.10316 0.00537 0.00000 0.02350 0.02222 2.12537 A19 1.68792 0.00114 0.00000 0.00344 0.00210 1.69002 A20 1.81047 -0.00739 0.00000 -0.09863 -0.09845 1.71201 A21 1.72242 -0.00149 0.00000 -0.00481 -0.00427 1.71815 A22 2.07476 -0.00004 0.00000 0.00932 0.00714 2.08190 A23 2.07707 0.00297 0.00000 0.02875 0.02813 2.10520 A24 1.98651 0.00139 0.00000 0.01773 0.01519 2.00170 A25 1.84509 -0.00466 0.00000 -0.04659 -0.04805 1.79704 A26 1.54434 0.00406 0.00000 0.05009 0.05089 1.59523 A27 1.81719 -0.00156 0.00000 -0.04130 -0.04186 1.77532 A28 2.07476 0.00172 0.00000 0.01990 0.02045 2.09520 A29 2.07707 0.00033 0.00000 -0.00108 -0.00331 2.07377 A30 1.98651 -0.00051 0.00000 0.00711 0.00754 1.99405 D1 2.87440 0.00615 0.00000 0.06770 0.06790 2.94229 D2 0.17530 0.00269 0.00000 0.03763 0.03742 0.21273 D3 -1.53727 -0.00157 0.00000 -0.01458 -0.01493 -1.55220 D4 -0.47761 0.00434 0.00000 0.04208 0.04190 -0.43571 D5 3.10648 0.00088 0.00000 0.01200 0.01142 3.11791 D6 1.39391 -0.00338 0.00000 -0.04020 -0.04093 1.35298 D7 -2.87103 0.00175 0.00000 -0.00086 -0.00114 -2.87217 D8 -0.31554 0.00464 0.00000 0.04775 0.04783 -0.26771 D9 1.77243 -0.00337 0.00000 -0.06639 -0.06662 1.70581 D10 0.48180 0.00350 0.00000 0.02389 0.02384 0.50564 D11 3.03728 0.00639 0.00000 0.07249 0.07281 3.11010 D12 -1.15793 -0.00162 0.00000 -0.04165 -0.04163 -1.19957 D13 -1.23142 0.00480 0.00000 0.08791 0.08796 -1.14346 D14 0.89714 0.00301 0.00000 0.07041 0.07076 0.96790 D15 2.94356 0.00178 0.00000 0.05835 0.05924 3.00280 D16 0.90624 0.00230 0.00000 0.06979 0.06954 0.97578 D17 3.03480 0.00051 0.00000 0.05229 0.05234 3.08714 D18 -1.20197 -0.00072 0.00000 0.04022 0.04082 -1.16115 D19 2.92540 0.00349 0.00000 0.08276 0.08200 3.00739 D20 -1.22923 0.00170 0.00000 0.06526 0.06480 -1.16443 D21 0.81719 0.00047 0.00000 0.05320 0.05328 0.87046 D22 0.65282 0.00500 0.00000 0.10595 0.10445 0.75727 D23 -1.43510 0.00255 0.00000 0.07570 0.07522 -1.35988 D24 2.85494 0.00214 0.00000 0.05860 0.05898 2.91391 D25 -1.42517 0.00303 0.00000 0.08036 0.07871 -1.34646 D26 2.77009 0.00058 0.00000 0.05011 0.04948 2.81958 D27 0.77694 0.00017 0.00000 0.03301 0.03324 0.81019 D28 2.85804 0.00241 0.00000 0.05643 0.05645 2.91450 D29 0.77013 -0.00003 0.00000 0.02617 0.02723 0.79735 D30 -1.22302 -0.00045 0.00000 0.00908 0.01098 -1.21204 D31 -1.49674 -0.00132 0.00000 -0.04016 -0.04041 -1.53715 D32 2.87103 0.00674 0.00000 0.07172 0.07244 2.94347 D33 0.31554 -0.00162 0.00000 -0.03633 -0.03672 0.27883 D34 1.29037 0.00125 0.00000 0.02044 0.01986 1.31023 D35 -0.62505 0.00932 0.00000 0.13233 0.13271 -0.49234 D36 3.10265 0.00096 0.00000 0.02427 0.02355 3.12620 D37 1.71725 -0.00088 0.00000 -0.03400 -0.03364 1.68362 D38 -2.87103 0.00182 0.00000 0.00535 0.00508 -2.86595 D39 -0.31554 0.00447 0.00000 0.05518 0.05526 -0.26029 D40 -1.06985 -0.00286 0.00000 -0.09304 -0.09262 -1.16247 D41 0.62505 -0.00016 0.00000 -0.05369 -0.05391 0.57114 D42 -3.10265 0.00250 0.00000 -0.00386 -0.00373 -3.10638 Item Value Threshold Converged? Maximum Force 0.009227 0.000450 NO RMS Force 0.003293 0.000300 NO Maximum Displacement 0.131494 0.001800 NO RMS Displacement 0.050742 0.001200 NO Predicted change in Energy=-6.124678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.521812 -0.102183 -0.237323 2 1 0 1.913677 -0.320032 -1.215742 3 6 0 1.119963 -1.156768 0.548239 4 6 0 1.196111 1.214981 0.055341 5 1 0 1.043300 1.510349 1.076764 6 1 0 1.568583 1.992181 -0.586347 7 1 0 0.898600 -0.999098 1.586612 8 1 0 1.368442 -2.168442 0.285865 9 6 0 -1.384732 0.020763 0.281555 10 1 0 -1.775031 0.059486 1.283130 11 6 0 -1.001775 -1.209610 -0.213623 12 6 0 -0.973265 1.207371 -0.310376 13 1 0 -0.820997 1.253937 -1.372370 14 1 0 -1.272858 2.139220 0.133984 15 1 0 -0.784083 -1.309885 -1.260216 16 1 0 -1.319963 -2.117150 0.268039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076252 0.000000 3 C 1.375043 2.107544 0.000000 4 C 1.388039 2.118211 2.423621 0.000000 5 H 2.134493 3.059973 2.720060 1.074196 0.000000 6 H 2.123762 2.421065 3.377044 1.074495 1.809426 7 H 2.125933 3.056910 1.073349 2.708403 2.564802 8 H 2.136978 2.443098 1.074275 3.395643 3.776869 9 C 2.955055 3.638344 2.780503 2.852732 2.957459 10 H 3.634156 4.471573 3.224953 3.416185 3.176567 11 C 2.755985 3.208654 2.254994 3.283548 3.639452 12 C 2.818808 3.389260 3.272305 2.200000 2.466271 13 H 2.935327 3.159169 3.642466 2.471559 3.088626 14 H 3.601658 4.245432 4.093988 2.637464 2.578547 15 H 2.796785 2.873969 2.630465 3.467969 4.093230 16 H 3.520110 3.985934 2.637060 4.180785 4.404293 6 7 8 9 10 6 H 0.000000 7 H 3.757443 0.000000 8 H 4.255772 1.811093 0.000000 9 C 3.655381 2.820798 3.517472 0.000000 10 H 4.290688 2.891540 3.979902 1.075633 0.000000 11 C 4.122758 2.626135 2.605144 1.380462 2.109217 12 C 2.674524 3.459906 4.151531 1.388426 2.121257 13 H 2.621626 4.097409 4.388173 2.138687 3.064079 14 H 2.935010 4.083430 5.055244 2.126535 2.428581 15 H 4.110082 3.321512 2.785830 2.123314 3.053812 16 H 5.095123 2.812596 2.688954 2.138937 2.444430 11 12 13 14 15 11 C 0.000000 12 C 2.419086 0.000000 13 H 2.728451 1.073865 0.000000 14 H 3.377718 1.074967 1.804718 0.000000 15 H 1.073687 2.697141 2.566540 3.752202 0.000000 16 H 1.075579 3.392227 3.782081 4.258741 1.809533 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 1.433052 -0.075344 -0.308873 2 1 0 1.795893 -0.174529 -1.317252 3 6 0 1.043742 -1.215568 0.353750 4 6 0 1.127116 1.198108 0.150884 5 1 0 1.005094 1.367715 1.204564 6 1 0 1.488586 2.045653 -0.401879 7 1 0 0.852455 -1.184329 1.409454 8 1 0 1.276006 -2.189083 -0.036621 9 6 0 -1.456908 -0.000901 0.303452 10 1 0 -1.819119 -0.082335 1.312985 11 6 0 -1.098556 -1.163858 -0.348308 12 6 0 -1.051492 1.246731 -0.151277 13 1 0 -0.928127 1.421452 -1.203626 14 1 0 -1.330538 2.119129 0.411403 15 1 0 -0.910659 -1.137109 -1.405087 16 1 0 -1.411317 -2.121575 0.028293 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5451393 3.6000192 2.3117105 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 226.8705817837 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_chairbond_ts_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 -0.001653 -0.000971 -0.013818 Ang= -1.60 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724340. 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) = -231.611050607 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0023 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 0.003153473 -0.001199079 0.001637772 2 1 -0.000924301 -0.000052252 -0.000112829 3 6 -0.007816616 -0.000797830 -0.009318235 4 6 -0.014658243 -0.001923466 0.004889757 5 1 0.002273782 -0.000791867 -0.000147083 6 1 -0.004412807 0.001331579 -0.001006096 7 1 -0.003941260 0.000091159 -0.001324082 8 1 0.001915212 0.000957987 -0.000558410 9 6 0.006414746 -0.004657272 -0.000422970 10 1 -0.000239026 0.000553097 0.000052098 11 6 -0.000429671 0.004040436 0.007802887 12 6 0.012427322 0.002278101 -0.004026508 13 1 -0.001562331 -0.001454927 0.000209742 14 1 0.002008211 0.000537587 0.000021187 15 1 0.005311657 -0.000325314 0.001550014 16 1 0.000479852 0.001412062 0.000752755 ------------------------------------------------------------------- Cartesian Forces: Max 0.014658243 RMS 0.004121335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014629539 RMS 0.002512087 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.62D-03 DEPred=-6.12D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.23D-01 DXNew= 5.0454D-01 1.2698D+00 Trust test= 1.24D+00 RLast= 4.23D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00725 0.01688 0.02295 0.02438 0.03418 Eigenvalues --- 0.04158 0.04555 0.04973 0.06014 0.06122 Eigenvalues --- 0.06166 0.06684 0.07267 0.07380 0.07771 Eigenvalues --- 0.07842 0.07920 0.08208 0.08906 0.09310 Eigenvalues --- 0.11263 0.13759 0.15192 0.15514 0.16876 Eigenvalues --- 0.21851 0.36465 0.36483 0.36483 0.36496 Eigenvalues --- 0.36500 0.36520 0.36694 0.36699 0.36699 Eigenvalues --- 0.36710 0.43421 0.45554 0.47296 0.52366 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.48639965D-03 EMin= 7.25284096D-03 Quartic linear search produced a step of 0.83296. Iteration 1 RMS(Cart)= 0.07810104 RMS(Int)= 0.00285812 Iteration 2 RMS(Cart)= 0.00346737 RMS(Int)= 0.00171600 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00171599 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00171599 Iteration 1 RMS(Cart)= 0.00001935 RMS(Int)= 0.00000559 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000591 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03382 -0.00022 0.00063 -0.00169 -0.00106 2.03277 R2 2.59845 -0.00367 0.01774 -0.02262 -0.00487 2.59358 R3 2.62301 0.00080 -0.00193 0.00271 0.00069 2.62371 R4 2.02834 -0.00045 -0.00140 -0.00096 -0.00236 2.02598 R5 2.03009 -0.00032 -0.00270 0.00088 -0.00182 2.02826 R6 4.26132 -0.01118 0.00000 0.00000 0.00000 4.26132 R7 2.02994 -0.00068 -0.00007 -0.00330 -0.00337 2.02657 R8 2.03050 0.00003 -0.00236 0.00233 -0.00002 2.03048 R9 4.15740 -0.01463 0.00000 0.00000 0.00000 4.15740 R10 2.03265 0.00016 -0.00034 0.00109 0.00074 2.03339 R11 2.60870 -0.00580 -0.01386 -0.00531 -0.01908 2.58962 R12 2.62374 0.00093 -0.00132 -0.00070 -0.00202 2.62172 R13 2.02897 -0.00040 -0.00087 -0.00119 -0.00206 2.02691 R14 2.03255 -0.00100 -0.00065 -0.00435 -0.00500 2.02755 R15 2.02931 -0.00049 -0.00059 -0.00189 -0.00248 2.02683 R16 2.03139 -0.00008 -0.00161 0.00106 -0.00055 2.03084 A1 2.06069 0.00036 0.00424 -0.00294 0.00208 2.06277 A2 2.05918 0.00091 -0.00304 0.00536 0.00293 2.06211 A3 2.13975 -0.00149 -0.00528 -0.00318 -0.01068 2.12908 A4 2.09474 -0.00046 -0.00615 -0.00001 -0.00525 2.08948 A5 2.11195 0.00019 -0.00292 -0.00289 -0.00726 2.10470 A6 1.67089 0.00082 0.02175 0.02227 0.03945 1.71034 A7 2.00679 0.00067 0.01689 -0.00378 0.01391 2.02070 A8 1.70746 -0.00362 -0.06855 -0.01487 -0.08260 1.62487 A9 1.68409 0.00172 0.02579 0.00850 0.03678 1.72086 A10 2.08840 0.00035 0.01136 -0.00648 0.00423 2.09263 A11 2.07045 0.00031 -0.00551 0.01639 0.00801 2.07846 A12 1.76507 0.00137 -0.00039 -0.00524 -0.01167 1.75339 A13 2.00235 -0.00008 0.01320 -0.00747 0.00785 2.01021 A14 1.58954 0.00161 0.04416 0.01252 0.05830 1.64785 A15 1.81837 -0.00411 -0.07426 -0.01340 -0.08593 1.73244 A16 2.05641 -0.00027 -0.00534 0.01478 0.00949 2.06591 A17 2.06434 -0.00090 0.00126 -0.00808 -0.00677 2.05757 A18 2.12537 0.00136 0.01851 -0.00881 0.00703 2.13240 A19 1.69002 0.00065 0.00175 0.02262 0.01975 1.70977 A20 1.71201 -0.00377 -0.08201 -0.01173 -0.09273 1.61928 A21 1.71815 -0.00013 -0.00356 0.00300 0.00162 1.71977 A22 2.08190 0.00024 0.00595 0.00628 0.01009 2.09199 A23 2.10520 0.00054 0.02343 -0.01673 0.00607 2.11127 A24 2.00170 0.00066 0.01266 0.00367 0.01253 2.01424 A25 1.79704 -0.00170 -0.04002 -0.00288 -0.04798 1.74906 A26 1.59523 0.00209 0.04239 0.01132 0.05532 1.65054 A27 1.77532 -0.00109 -0.03487 -0.00518 -0.03904 1.73628 A28 2.09520 0.00025 0.01703 -0.01743 0.00093 2.09614 A29 2.07377 0.00013 -0.00275 0.01020 0.00418 2.07795 A30 1.99405 0.00005 0.00628 0.00523 0.01221 2.00626 D1 2.94229 0.00256 0.05656 -0.02154 0.03583 2.97813 D2 0.21273 0.00129 0.03117 -0.00185 0.02870 0.24143 D3 -1.55220 -0.00131 -0.01244 -0.02538 -0.03855 -1.59075 D4 -0.43571 0.00161 0.03490 -0.02458 0.00995 -0.42576 D5 3.11791 0.00034 0.00952 -0.00488 0.00282 3.12073 D6 1.35298 -0.00226 -0.03409 -0.02842 -0.06443 1.28855 D7 -2.87217 0.00082 -0.00095 -0.01575 -0.01783 -2.89000 D8 -0.26771 0.00197 0.03984 -0.01300 0.02733 -0.24039 D9 1.70581 -0.00200 -0.05549 -0.02563 -0.08117 1.62464 D10 0.50564 0.00184 0.01986 -0.01166 0.00814 0.51379 D11 3.11010 0.00299 0.06065 -0.00891 0.05331 -3.11978 D12 -1.19957 -0.00098 -0.03468 -0.02153 -0.05519 -1.25476 D13 -1.14346 0.00197 0.07327 0.04989 0.12392 -1.01954 D14 0.96790 0.00152 0.05894 0.05913 0.11870 1.08660 D15 3.00280 0.00127 0.04935 0.06085 0.11203 3.11483 D16 0.97578 0.00094 0.05792 0.05184 0.10944 1.08521 D17 3.08714 0.00049 0.04359 0.06108 0.10422 -3.09183 D18 -1.16115 0.00025 0.03400 0.06280 0.09755 -1.06360 D19 3.00739 0.00129 0.06830 0.04684 0.11387 3.12126 D20 -1.16443 0.00083 0.05397 0.05607 0.10865 -1.05578 D21 0.87046 0.00059 0.04438 0.05780 0.10198 0.97245 D22 0.75727 0.00226 0.08700 0.06303 0.14732 0.90458 D23 -1.35988 0.00169 0.06265 0.07843 0.14024 -1.21964 D24 2.91391 0.00127 0.04913 0.07097 0.12058 3.03450 D25 -1.34646 0.00132 0.06556 0.06742 0.13028 -1.21618 D26 2.81958 0.00075 0.04122 0.08282 0.12320 2.94278 D27 0.81019 0.00033 0.02769 0.07536 0.10355 0.91373 D28 2.91450 0.00153 0.04702 0.07350 0.12065 3.03515 D29 0.79735 0.00096 0.02268 0.08890 0.11358 0.91093 D30 -1.21204 0.00054 0.00915 0.08143 0.09392 -1.11812 D31 -1.53715 -0.00103 -0.03366 -0.02220 -0.05654 -1.59369 D32 2.94347 0.00295 0.06034 -0.02370 0.03807 2.98154 D33 0.27883 -0.00063 -0.03058 -0.00869 -0.04002 0.23880 D34 1.31023 -0.00049 0.01654 -0.03154 -0.01666 1.29356 D35 -0.49234 0.00349 0.11054 -0.03304 0.07795 -0.41440 D36 3.12620 -0.00009 0.01962 -0.01803 -0.00015 3.12605 D37 1.68362 -0.00072 -0.02802 -0.02571 -0.05298 1.63064 D38 -2.86595 0.00081 0.00423 -0.01964 -0.01648 -2.88243 D39 -0.26029 0.00171 0.04603 -0.02208 0.02423 -0.23605 D40 -1.16247 -0.00136 -0.07715 -0.02003 -0.09529 -1.25777 D41 0.57114 0.00017 -0.04490 -0.01395 -0.05879 0.51235 D42 -3.10638 0.00107 -0.00310 -0.01640 -0.01808 -3.12446 Item Value Threshold Converged? Maximum Force 0.005690 0.000450 NO RMS Force 0.001582 0.000300 NO Maximum Displacement 0.230722 0.001800 NO RMS Displacement 0.078184 0.001200 NO Predicted change in Energy=-2.941669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532434 -0.083353 -0.239885 2 1 0 1.916772 -0.239062 -1.232434 3 6 0 1.135269 -1.181504 0.481215 4 6 0 1.178502 1.207074 0.130519 5 1 0 1.015149 1.440669 1.164358 6 1 0 1.498149 2.031844 -0.479478 7 1 0 0.891534 -1.075579 1.519855 8 1 0 1.405841 -2.170451 0.163772 9 6 0 -1.367749 0.049500 0.284778 10 1 0 -1.756058 0.157333 1.282485 11 6 0 -1.029408 -1.205203 -0.150142 12 6 0 -0.961203 1.196818 -0.380909 13 1 0 -0.795712 1.173893 -1.440371 14 1 0 -1.242071 2.156280 0.013389 15 1 0 -0.781033 -1.364041 -1.181422 16 1 0 -1.342631 -2.079098 0.387802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075693 0.000000 3 C 1.372465 2.106072 0.000000 4 C 1.388405 2.119905 2.414573 0.000000 5 H 2.135913 3.062521 2.712362 1.072414 0.000000 6 H 2.128999 2.428827 3.373457 1.074484 1.812449 7 H 2.119422 3.053845 1.072101 2.687584 2.544242 8 H 2.129541 2.437357 1.073310 3.385331 3.767493 9 C 2.950252 3.629502 2.796258 2.801280 2.896069 10 H 3.631765 4.468963 3.285466 3.322743 3.056222 11 C 2.798149 3.284017 2.254994 3.282181 3.592876 12 C 2.806591 3.327099 3.285554 2.200000 2.520571 13 H 2.905529 3.065494 3.601260 2.523156 3.183551 14 H 3.574630 4.155482 4.124488 2.602668 2.632844 15 H 2.806917 2.923411 2.543598 3.488782 4.073739 16 H 3.555698 4.078555 2.637118 4.149847 4.307079 6 7 8 9 10 6 H 0.000000 7 H 3.744514 0.000000 8 H 4.252243 1.817200 0.000000 9 C 3.567513 2.809907 3.554663 0.000000 10 H 4.148272 2.930214 4.082609 1.076025 0.000000 11 C 4.120130 2.548668 2.638310 1.370368 2.106405 12 C 2.599114 3.494184 4.151876 1.387356 2.116413 13 H 2.630815 4.082874 4.313322 2.137201 3.060981 14 H 2.786971 4.155312 5.074904 2.127902 2.422927 15 H 4.149630 3.190233 2.691145 2.119453 3.055502 16 H 5.071691 2.698163 2.759100 2.131238 2.443973 11 12 13 14 15 11 C 0.000000 12 C 2.414044 0.000000 13 H 2.716506 1.072554 0.000000 14 H 3.372170 1.074674 1.810452 0.000000 15 H 1.072595 2.689104 2.551153 3.746036 0.000000 16 H 1.072933 3.386448 3.771377 4.253084 1.813605 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 1.443715 -0.005623 -0.310195 2 1 0 1.799897 -0.029217 -1.324933 3 6 0 1.099639 -1.194028 0.283916 4 6 0 1.067380 1.219576 0.223593 5 1 0 0.931229 1.322249 1.282363 6 1 0 1.344930 2.120997 -0.291112 7 1 0 0.886759 -1.221073 1.334321 8 1 0 1.386298 -2.128975 -0.158459 9 6 0 -1.440567 -0.025382 0.309896 10 1 0 -1.799264 -0.050035 1.324075 11 6 0 -1.082849 -1.207862 -0.283138 12 6 0 -1.086653 1.205444 -0.223556 13 1 0 -0.954849 1.314960 -1.282331 14 1 0 -1.380329 2.101591 0.291808 15 1 0 -0.863675 -1.234064 -1.332774 16 1 0 -1.354984 -2.149183 0.153946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5636409 3.6143872 2.3139077 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 227.2652743900 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_chairbond_ts_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 -0.000161 -0.000376 -0.016988 Ang= -1.95 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724467. 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) = -231.614048400 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0021 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 -0.000269288 -0.002532724 0.001285765 2 1 0.000160368 0.000323986 -0.000145347 3 6 -0.005067118 0.001678502 -0.003353242 4 6 -0.018397266 0.001616501 -0.006349070 5 1 0.000159374 -0.000252188 0.000450568 6 1 0.000123814 0.000790020 0.001165609 7 1 -0.000249774 -0.001146406 0.000262136 8 1 -0.000350358 -0.000429084 0.000045291 9 6 -0.001894980 -0.001700685 0.000369912 10 1 0.000066494 -0.000196571 0.000006511 11 6 0.006760709 0.000090924 0.001547752 12 6 0.019030726 0.002988158 0.005080067 13 1 0.000010413 -0.000794346 -0.000284773 14 1 0.000145222 0.000365234 -0.001036090 15 1 -0.000207334 -0.000607767 0.000143524 16 1 -0.000021001 -0.000193552 0.000811386 ------------------------------------------------------------------- Cartesian Forces: Max 0.019030726 RMS 0.004301660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017472180 RMS 0.002100047 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -3.00D-03 DEPred=-2.94D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.77D-01 DXNew= 8.4853D-01 1.7321D+00 Trust test= 1.02D+00 RLast= 5.77D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00636 0.01706 0.02279 0.02450 0.03536 Eigenvalues --- 0.04302 0.04608 0.05106 0.05918 0.06103 Eigenvalues --- 0.06139 0.06694 0.07339 0.07356 0.07982 Eigenvalues --- 0.07992 0.08027 0.08047 0.08882 0.09187 Eigenvalues --- 0.11126 0.13689 0.15271 0.15525 0.16829 Eigenvalues --- 0.21949 0.36479 0.36483 0.36487 0.36497 Eigenvalues --- 0.36500 0.36531 0.36695 0.36699 0.36700 Eigenvalues --- 0.36734 0.43457 0.45284 0.47682 0.52464 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.32047130D-04 EMin= 6.35680127D-03 Quartic linear search produced a step of 0.10378. Iteration 1 RMS(Cart)= 0.02808670 RMS(Int)= 0.00036458 Iteration 2 RMS(Cart)= 0.00040678 RMS(Int)= 0.00020857 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00020857 Iteration 1 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03277 0.00014 -0.00011 0.00051 0.00040 2.03317 R2 2.59358 -0.00065 -0.00051 0.00001 -0.00048 2.59310 R3 2.62371 0.00205 0.00007 0.00327 0.00334 2.62705 R4 2.02598 0.00020 -0.00024 0.00069 0.00045 2.02642 R5 2.02826 0.00029 -0.00019 0.00092 0.00073 2.02900 R6 4.26132 -0.00734 0.00000 0.00000 0.00000 4.26132 R7 2.02657 0.00036 -0.00035 0.00126 0.00091 2.02748 R8 2.03048 -0.00002 0.00000 -0.00011 -0.00011 2.03037 R9 4.15740 -0.01747 0.00000 0.00000 0.00000 4.15740 R10 2.03339 -0.00004 0.00008 -0.00016 -0.00009 2.03331 R11 2.58962 0.00060 -0.00198 0.00355 0.00157 2.59119 R12 2.62172 0.00291 -0.00021 0.00613 0.00591 2.62764 R13 2.02691 -0.00010 -0.00021 -0.00019 -0.00041 2.02650 R14 2.02755 0.00057 -0.00052 0.00199 0.00147 2.02902 R15 2.02683 0.00030 -0.00026 0.00103 0.00077 2.02760 R16 2.03084 -0.00009 -0.00006 -0.00029 -0.00034 2.03050 A1 2.06277 0.00012 0.00022 0.00161 0.00194 2.06471 A2 2.06211 -0.00080 0.00030 -0.00514 -0.00474 2.05737 A3 2.12908 0.00069 -0.00111 0.00421 0.00281 2.13189 A4 2.08948 0.00036 -0.00054 0.00657 0.00616 2.09565 A5 2.10470 0.00039 -0.00075 0.00051 -0.00032 2.10438 A6 1.71034 -0.00074 0.00409 0.00743 0.01083 1.72117 A7 2.02070 -0.00051 0.00144 -0.00714 -0.00568 2.01501 A8 1.62487 -0.00024 -0.00857 -0.00437 -0.01281 1.61205 A9 1.72086 0.00037 0.00382 -0.00333 0.00084 1.72171 A10 2.09263 -0.00045 0.00044 -0.00634 -0.00587 2.08676 A11 2.07846 0.00045 0.00083 0.00967 0.01039 2.08885 A12 1.75339 0.00083 -0.00121 -0.00610 -0.00806 1.74533 A13 2.01021 -0.00028 0.00081 -0.00483 -0.00394 2.00627 A14 1.64785 0.00002 0.00605 0.00215 0.00840 1.65625 A15 1.73244 -0.00034 -0.00892 0.00686 -0.00169 1.73074 A16 2.06591 0.00000 0.00099 -0.00254 -0.00146 2.06445 A17 2.05757 0.00007 -0.00070 -0.00048 -0.00109 2.05648 A18 2.13240 -0.00013 0.00073 0.00154 0.00196 2.13436 A19 1.70977 -0.00088 0.00205 0.00893 0.01026 1.72003 A20 1.61928 -0.00008 -0.00962 0.00006 -0.00941 1.60987 A21 1.71977 0.00065 0.00017 -0.00116 -0.00062 1.71915 A22 2.09199 0.00019 0.00105 0.00368 0.00472 2.09671 A23 2.11127 0.00002 0.00063 -0.00500 -0.00435 2.10693 A24 2.01424 -0.00009 0.00130 -0.00171 -0.00062 2.01362 A25 1.74906 0.00106 -0.00498 -0.00114 -0.00684 1.74222 A26 1.65054 -0.00009 0.00574 -0.00002 0.00588 1.65642 A27 1.73628 -0.00063 -0.00405 0.00195 -0.00177 1.73451 A28 2.09614 -0.00065 0.00010 -0.00860 -0.00838 2.08775 A29 2.07795 0.00047 0.00043 0.00993 0.01026 2.08821 A30 2.00626 -0.00002 0.00127 -0.00193 -0.00066 2.00560 D1 2.97813 0.00010 0.00372 -0.01444 -0.01060 2.96753 D2 0.24143 -0.00046 0.00298 -0.01267 -0.00977 0.23165 D3 -1.59075 -0.00054 -0.00400 -0.01365 -0.01775 -1.60850 D4 -0.42576 0.00005 0.00103 -0.01222 -0.01123 -0.43699 D5 3.12073 -0.00052 0.00029 -0.01045 -0.01041 3.11032 D6 1.28855 -0.00060 -0.00669 -0.01143 -0.01838 1.27017 D7 -2.89000 0.00016 -0.00185 -0.00971 -0.01172 -2.90172 D8 -0.24039 -0.00053 0.00284 -0.01439 -0.01147 -0.25186 D9 1.62464 -0.00025 -0.00842 -0.00655 -0.01497 1.60967 D10 0.51379 0.00009 0.00085 -0.01290 -0.01204 0.50174 D11 -3.11978 -0.00061 0.00553 -0.01758 -0.01179 -3.13157 D12 -1.25476 -0.00032 -0.00573 -0.00974 -0.01529 -1.27005 D13 -1.01954 0.00028 0.01286 0.02950 0.04248 -0.97706 D14 1.08660 0.00034 0.01232 0.03450 0.04687 1.13347 D15 3.11483 0.00032 0.01163 0.03262 0.04439 -3.12396 D16 1.08521 0.00049 0.01136 0.03643 0.04777 1.13298 D17 -3.09183 0.00055 0.01082 0.04144 0.05216 -3.03967 D18 -1.06360 0.00053 0.01012 0.03955 0.04968 -1.01392 D19 3.12126 -0.00003 0.01182 0.02784 0.03961 -3.12232 D20 -1.05578 0.00003 0.01128 0.03284 0.04400 -1.01179 D21 0.97245 0.00001 0.01058 0.03096 0.04152 1.01397 D22 0.90458 -0.00046 0.01529 0.02242 0.03750 0.94208 D23 -1.21964 0.00002 0.01455 0.03158 0.04607 -1.17357 D24 3.03450 0.00017 0.01251 0.03323 0.04573 3.08022 D25 -1.21618 -0.00017 0.01352 0.02967 0.04304 -1.17314 D26 2.94278 0.00031 0.01279 0.03883 0.05162 2.99440 D27 0.91373 0.00046 0.01075 0.04048 0.05127 0.96501 D28 3.03515 0.00017 0.01252 0.03301 0.04552 3.08067 D29 0.91093 0.00065 0.01179 0.04217 0.05409 0.96502 D30 -1.11812 0.00080 0.00975 0.04382 0.05375 -1.06437 D31 -1.59369 -0.00064 -0.00587 -0.01188 -0.01783 -1.61151 D32 2.98154 -0.00006 0.00395 -0.01811 -0.01400 2.96754 D33 0.23880 -0.00042 -0.00415 -0.00893 -0.01318 0.22563 D34 1.29356 -0.00090 -0.00173 -0.01874 -0.02070 1.27286 D35 -0.41440 -0.00033 0.00809 -0.02497 -0.01687 -0.43127 D36 3.12605 -0.00069 -0.00002 -0.01579 -0.01605 3.11000 D37 1.63064 -0.00051 -0.00550 -0.01140 -0.01685 1.61379 D38 -2.88243 -0.00014 -0.00171 -0.01473 -0.01659 -2.89902 D39 -0.23605 -0.00060 0.00252 -0.01656 -0.01398 -0.25003 D40 -1.25777 -0.00023 -0.00989 -0.00429 -0.01394 -1.27170 D41 0.51235 0.00013 -0.00610 -0.00761 -0.01367 0.49868 D42 -3.12446 -0.00032 -0.00188 -0.00945 -0.01107 -3.13553 Item Value Threshold Converged? Maximum Force 0.002845 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.093264 0.001800 NO RMS Displacement 0.028072 0.001200 NO Predicted change in Energy=-2.014404D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.533310 -0.074398 -0.241390 2 1 0 1.918964 -0.208039 -1.236871 3 6 0 1.141129 -1.187223 0.459164 4 6 0 1.174183 1.210424 0.149563 5 1 0 0.999446 1.418500 1.187480 6 1 0 1.495626 2.053458 -0.433835 7 1 0 0.904660 -1.109820 1.502236 8 1 0 1.409042 -2.169542 0.118426 9 6 0 -1.369575 0.057872 0.283823 10 1 0 -1.757525 0.183649 1.279516 11 6 0 -1.035846 -1.206552 -0.128548 12 6 0 -0.955972 1.195641 -0.400184 13 1 0 -0.777650 1.143598 -1.456942 14 1 0 -1.237575 2.166506 -0.035964 15 1 0 -0.799676 -1.392283 -1.157978 16 1 0 -1.344756 -2.066670 0.435037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075906 0.000000 3 C 1.372210 2.107217 0.000000 4 C 1.390174 2.118711 2.417779 0.000000 5 H 2.134344 3.060821 2.709301 1.072894 0.000000 6 H 2.136873 2.436894 3.380108 1.074423 1.810533 7 H 2.123095 3.056916 1.072338 2.699241 2.549600 8 H 2.129445 2.438102 1.073699 3.388258 3.766257 9 C 2.952979 3.632866 2.807960 2.795909 2.877528 10 H 3.634465 4.472382 3.309753 3.305446 3.022287 11 C 2.809816 3.310032 2.254994 3.286844 3.572848 12 C 2.799060 3.306905 3.288518 2.200000 2.528636 13 H 2.881252 3.024414 3.575737 2.528829 3.197907 14 H 3.569545 4.128484 4.141362 2.600978 2.657177 15 H 2.831921 2.966423 2.534546 3.518504 4.079034 16 H 3.565103 4.111162 2.636974 4.143174 4.267067 6 7 8 9 10 6 H 0.000000 7 H 3.755522 0.000000 8 H 4.259837 1.814481 0.000000 9 C 3.564656 2.831992 3.565030 0.000000 10 H 4.124894 2.968147 4.112516 1.075979 0.000000 11 C 4.138745 2.536607 2.639285 1.371201 2.106211 12 C 2.597559 3.520838 4.145684 1.390486 2.118492 13 H 2.653747 4.082253 4.270866 2.135284 3.061023 14 H 2.764320 4.205894 5.082295 2.136826 2.435684 15 H 4.203086 3.171953 2.666791 2.122858 3.056537 16 H 5.079189 2.667273 2.773847 2.130061 2.438742 11 12 13 14 15 11 C 0.000000 12 C 2.418821 0.000000 13 H 2.711918 1.072961 0.000000 14 H 3.380352 1.074493 1.810262 0.000000 15 H 1.072380 2.701117 2.553538 3.757080 0.000000 16 H 1.073711 3.389899 3.769219 4.260646 1.813727 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 1.444666 -0.003469 -0.309270 2 1 0 1.802302 -0.006159 -1.323993 3 6 0 1.100219 -1.202494 0.262270 4 6 0 1.068185 1.215005 0.244053 5 1 0 0.920900 1.292095 1.303990 6 1 0 1.351817 2.130322 -0.241882 7 1 0 0.894433 -1.257350 1.313246 8 1 0 1.380111 -2.129236 -0.202100 9 6 0 -1.442847 -0.012843 0.309003 10 1 0 -1.802588 -0.018044 1.323049 11 6 0 -1.092879 -1.209178 -0.262396 12 6 0 -1.077058 1.209519 -0.243700 13 1 0 -0.930386 1.289634 -1.303565 14 1 0 -1.369638 2.121707 0.242967 15 1 0 -0.884462 -1.263474 -1.312926 16 1 0 -1.364205 -2.138733 0.201462 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5524686 3.6124009 2.3084069 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 227.0896024955 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_chairbond_ts_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000046 0.000184 0.001916 Ang= -0.22 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.614292708 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0022 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 -0.000184302 -0.001151684 0.000554724 2 1 0.000091329 -0.000118644 -0.000011303 3 6 -0.004940662 0.001492866 -0.002106489 4 6 -0.019295315 0.000311078 -0.005609174 5 1 -0.000077609 -0.000081564 0.000217667 6 1 0.000476826 -0.000036463 0.000429734 7 1 0.000034753 -0.000345117 0.000034347 8 1 -0.000271215 -0.000091817 -0.000181959 9 6 -0.000924382 -0.000394094 -0.000146444 10 1 0.000058513 -0.000098608 0.000076300 11 6 0.006016206 0.000857476 0.001314800 12 6 0.019414617 0.000142772 0.005574954 13 1 0.000066108 -0.000262329 -0.000143730 14 1 -0.000277784 -0.000150438 -0.000307183 15 1 -0.000209892 -0.000221917 0.000004008 16 1 0.000022809 0.000148483 0.000299748 ------------------------------------------------------------------- Cartesian Forces: Max 0.019414617 RMS 0.004295288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018286963 RMS 0.002118804 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -2.44D-04 DEPred=-2.01D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 1.4270D+00 6.4053D-01 Trust test= 1.21D+00 RLast= 2.14D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00477 0.01704 0.02280 0.02449 0.03503 Eigenvalues --- 0.04217 0.04626 0.05125 0.05853 0.06014 Eigenvalues --- 0.06121 0.06685 0.07334 0.07424 0.07960 Eigenvalues --- 0.07985 0.08060 0.08100 0.08898 0.09192 Eigenvalues --- 0.11119 0.14101 0.15274 0.15545 0.16851 Eigenvalues --- 0.21879 0.36457 0.36483 0.36495 0.36499 Eigenvalues --- 0.36505 0.36535 0.36676 0.36696 0.36701 Eigenvalues --- 0.36707 0.43385 0.45030 0.48184 0.53694 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.46045391D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36329 -0.36329 Iteration 1 RMS(Cart)= 0.01374224 RMS(Int)= 0.00009596 Iteration 2 RMS(Cart)= 0.00010260 RMS(Int)= 0.00005442 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005442 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03317 0.00006 0.00015 0.00013 0.00028 2.03345 R2 2.59310 -0.00132 -0.00018 -0.00274 -0.00292 2.59018 R3 2.62705 0.00032 0.00121 -0.00058 0.00063 2.62768 R4 2.02642 0.00000 0.00016 -0.00012 0.00005 2.02647 R5 2.02900 0.00007 0.00027 0.00006 0.00033 2.02932 R6 4.26132 -0.00678 0.00000 0.00000 0.00000 4.26132 R7 2.02748 0.00021 0.00033 0.00057 0.00089 2.02837 R8 2.03037 -0.00012 -0.00004 -0.00046 -0.00050 2.02987 R9 4.15740 -0.01829 0.00000 0.00000 0.00000 4.15740 R10 2.03331 0.00004 -0.00003 0.00015 0.00012 2.03343 R11 2.59119 -0.00065 0.00057 -0.00185 -0.00128 2.58991 R12 2.62764 -0.00004 0.00215 -0.00200 0.00015 2.62779 R13 2.02650 -0.00001 -0.00015 0.00006 -0.00009 2.02642 R14 2.02902 0.00003 0.00053 -0.00023 0.00031 2.02933 R15 2.02760 0.00017 0.00028 0.00043 0.00071 2.02831 R16 2.03050 -0.00017 -0.00012 -0.00056 -0.00068 2.02981 A1 2.06471 0.00000 0.00071 -0.00052 0.00023 2.06494 A2 2.05737 -0.00007 -0.00172 0.00201 0.00033 2.05770 A3 2.13189 0.00007 0.00102 -0.00146 -0.00053 2.13135 A4 2.09565 0.00033 0.00224 0.00160 0.00386 2.09951 A5 2.10438 0.00002 -0.00012 -0.00129 -0.00138 2.10300 A6 1.72117 -0.00103 0.00393 0.00154 0.00527 1.72644 A7 2.01501 -0.00015 -0.00206 0.00003 -0.00206 2.01295 A8 1.61205 0.00001 -0.00465 0.00066 -0.00397 1.60809 A9 1.72171 0.00058 0.00031 -0.00304 -0.00264 1.71907 A10 2.08676 -0.00018 -0.00213 -0.00026 -0.00238 2.08438 A11 2.08885 -0.00017 0.00377 -0.00203 0.00177 2.09062 A12 1.74533 0.00104 -0.00293 -0.00089 -0.00400 1.74133 A13 2.00627 0.00004 -0.00143 0.00018 -0.00128 2.00499 A14 1.65625 -0.00017 0.00305 -0.00122 0.00185 1.65810 A15 1.73074 -0.00027 -0.00062 0.00675 0.00624 1.73698 A16 2.06445 0.00023 -0.00053 0.00070 0.00021 2.06465 A17 2.05648 0.00013 -0.00040 0.00183 0.00147 2.05795 A18 2.13436 -0.00040 0.00071 -0.00335 -0.00274 2.13162 A19 1.72003 -0.00098 0.00373 0.00278 0.00631 1.72634 A20 1.60987 0.00005 -0.00342 0.00175 -0.00164 1.60823 A21 1.71915 0.00074 -0.00022 -0.00083 -0.00094 1.71821 A22 2.09671 0.00030 0.00172 0.00145 0.00317 2.09988 A23 2.10693 -0.00017 -0.00158 -0.00294 -0.00449 2.10243 A24 2.01362 -0.00003 -0.00022 0.00012 -0.00013 2.01349 A25 1.74222 0.00140 -0.00248 0.00155 -0.00112 1.74110 A26 1.65642 -0.00023 0.00213 -0.00091 0.00125 1.65767 A27 1.73451 -0.00058 -0.00064 0.00395 0.00341 1.73792 A28 2.08775 -0.00028 -0.00304 -0.00071 -0.00374 2.08401 A29 2.08821 -0.00016 0.00373 -0.00172 0.00204 2.09025 A30 2.00560 0.00014 -0.00024 0.00027 0.00001 2.00562 D1 2.96753 -0.00003 -0.00385 -0.00487 -0.00868 2.95885 D2 0.23165 -0.00054 -0.00355 -0.00586 -0.00942 0.22223 D3 -1.60850 -0.00057 -0.00645 -0.00279 -0.00925 -1.61775 D4 -0.43699 -0.00006 -0.00408 -0.00442 -0.00851 -0.44550 D5 3.11032 -0.00057 -0.00378 -0.00541 -0.00926 3.10106 D6 1.27017 -0.00060 -0.00668 -0.00235 -0.00908 1.26108 D7 -2.90172 0.00002 -0.00426 -0.00279 -0.00708 -2.90880 D8 -0.25186 -0.00066 -0.00417 -0.00754 -0.01168 -0.26354 D9 1.60967 -0.00037 -0.00544 -0.00071 -0.00613 1.60353 D10 0.50174 0.00003 -0.00438 -0.00287 -0.00723 0.49451 D11 -3.13157 -0.00064 -0.00428 -0.00762 -0.01183 3.13978 D12 -1.27005 -0.00035 -0.00555 -0.00079 -0.00628 -1.27633 D13 -0.97706 -0.00026 0.01543 0.00203 0.01749 -0.95957 D14 1.13347 -0.00008 0.01703 0.00423 0.02126 1.15473 D15 -3.12396 -0.00002 0.01613 0.00457 0.02072 -3.10324 D16 1.13298 -0.00007 0.01735 0.00401 0.02136 1.15434 D17 -3.03967 0.00011 0.01895 0.00621 0.02513 -3.01454 D18 -1.01392 0.00017 0.01805 0.00656 0.02459 -0.98933 D19 -3.12232 -0.00015 0.01439 0.00380 0.01821 -3.10411 D20 -1.01179 0.00003 0.01598 0.00600 0.02198 -0.98981 D21 1.01397 0.00009 0.01508 0.00634 0.02144 1.03540 D22 0.94208 -0.00004 0.01362 0.00570 0.01930 0.96138 D23 -1.17357 0.00002 0.01674 0.00635 0.02309 -1.15048 D24 3.08022 0.00004 0.01661 0.00558 0.02218 3.10240 D25 -1.17314 -0.00003 0.01564 0.00647 0.02211 -1.15102 D26 2.99440 0.00004 0.01875 0.00713 0.02590 3.02030 D27 0.96501 0.00005 0.01863 0.00635 0.02499 0.99000 D28 3.08067 0.00001 0.01654 0.00538 0.02190 3.10257 D29 0.96502 0.00008 0.01965 0.00603 0.02569 0.99071 D30 -1.06437 0.00009 0.01953 0.00526 0.02478 -1.03960 D31 -1.61151 -0.00057 -0.00648 -0.00065 -0.00714 -1.61865 D32 2.96754 -0.00010 -0.00509 -0.00473 -0.00978 2.95775 D33 0.22563 -0.00037 -0.00479 -0.00077 -0.00558 0.22004 D34 1.27286 -0.00073 -0.00752 -0.00407 -0.01164 1.26123 D35 -0.43127 -0.00027 -0.00613 -0.00815 -0.01428 -0.44556 D36 3.11000 -0.00053 -0.00583 -0.00418 -0.01008 3.09992 D37 1.61379 -0.00052 -0.00612 -0.00325 -0.00936 1.60443 D38 -2.89902 -0.00002 -0.00603 -0.00359 -0.00965 -2.90867 D39 -0.25003 -0.00068 -0.00508 -0.00840 -0.01346 -0.26349 D40 -1.27170 -0.00037 -0.00506 0.00030 -0.00470 -1.27640 D41 0.49868 0.00013 -0.00497 -0.00003 -0.00499 0.49369 D42 -3.13553 -0.00053 -0.00402 -0.00485 -0.00880 3.13886 Item Value Threshold Converged? Maximum Force 0.001284 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.046015 0.001800 NO RMS Displacement 0.013736 0.001200 NO Predicted change in Energy=-3.889359D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.534485 -0.069835 -0.242571 2 1 0 1.921472 -0.195018 -1.238795 3 6 0 1.144267 -1.187396 0.448450 4 6 0 1.172121 1.211340 0.158424 5 1 0 0.990005 1.406803 1.198013 6 1 0 1.500343 2.061324 -0.410451 7 1 0 0.913451 -1.123897 1.493750 8 1 0 1.407872 -2.166479 0.094741 9 6 0 -1.372258 0.061990 0.284006 10 1 0 -1.759764 0.195392 1.278949 11 6 0 -1.038183 -1.204735 -0.118656 12 6 0 -0.953493 1.192798 -0.408517 13 1 0 -0.767894 1.125978 -1.463570 14 1 0 -1.239802 2.167754 -0.060315 15 1 0 -0.810699 -1.403265 -1.147606 16 1 0 -1.344140 -2.057633 0.457680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076053 0.000000 3 C 1.370665 2.106099 0.000000 4 C 1.390509 2.119337 2.416367 0.000000 5 H 2.133589 3.061289 2.704720 1.073367 0.000000 6 H 2.138034 2.440201 3.379154 1.074161 1.809972 7 H 2.124039 3.057078 1.072363 2.702469 2.549071 8 H 2.127376 2.434905 1.073872 3.386636 3.763000 9 C 2.956994 3.637805 2.814411 2.794753 2.867790 10 H 3.638330 4.476935 3.321931 3.299042 3.005877 11 C 2.814600 3.321716 2.254994 3.286281 3.559114 12 C 2.794962 3.298608 3.286383 2.200000 2.530596 13 H 2.867360 3.004704 3.558635 2.530180 3.202045 14 H 3.568849 4.118877 4.147247 2.603833 2.671043 15 H 2.845525 2.988801 2.532960 3.531777 4.079331 16 H 3.567656 4.124509 2.636203 4.136098 4.242480 6 7 8 9 10 6 H 0.000000 7 H 3.757134 0.000000 8 H 4.258884 1.813466 0.000000 9 C 3.568115 2.845044 3.568056 0.000000 10 H 4.118746 2.988769 4.124888 1.076043 0.000000 11 C 4.146854 2.532837 2.636982 1.370524 2.105786 12 C 2.603008 3.531455 4.136914 1.390567 2.119535 13 H 2.669987 4.078554 4.242944 2.133388 3.061242 14 H 2.764473 4.229253 5.081318 2.137836 2.440122 15 H 4.229384 3.166623 2.654803 2.124107 3.056893 16 H 5.080407 2.653680 2.777975 2.126911 2.433792 11 12 13 14 15 11 C 0.000000 12 C 2.416476 0.000000 13 H 2.704455 1.073335 0.000000 14 H 3.379014 1.074131 1.810281 0.000000 15 H 1.072335 2.702995 2.549262 3.757460 0.000000 16 H 1.073874 3.386473 3.762796 4.258297 1.813753 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 1.446019 -0.004434 -0.308631 2 1 0 1.805670 -0.000012 -1.322792 3 6 0 1.098976 -1.205711 0.252813 4 6 0 1.070127 1.210484 0.253681 5 1 0 0.915095 1.275417 1.313806 6 1 0 1.364205 2.130075 -0.217160 7 1 0 0.898090 -1.273579 1.304003 8 1 0 1.371524 -2.128798 -0.223452 9 6 0 -1.445855 -0.005028 0.308523 10 1 0 -1.806227 -0.001151 1.322420 11 6 0 -1.098573 -1.206068 -0.252932 12 6 0 -1.070593 1.210246 -0.253585 13 1 0 -0.915118 1.274928 -1.313628 14 1 0 -1.365910 2.129366 0.217332 15 1 0 -0.897824 -1.274257 -1.304099 16 1 0 -1.370120 -2.128924 0.224358 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5585167 3.6079881 2.3078763 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 227.0992298890 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_chairbond_ts_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000095 0.000286 0.001544 Ang= 0.18 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.614332119 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0022 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 -0.000139418 -0.000222602 -0.000030372 2 1 0.000011645 -0.000031084 0.000064752 3 6 -0.005140255 -0.000154814 -0.001318816 4 6 -0.019461168 0.000268292 -0.005114084 5 1 0.000000314 -0.000055370 -0.000074172 6 1 0.000201436 0.000022000 0.000005431 7 1 -0.000020199 0.000033701 -0.000058376 8 1 -0.000119693 -0.000038685 -0.000053831 9 6 0.000022587 -0.000095703 0.000053203 10 1 0.000030732 0.000001095 -0.000035580 11 6 0.005235501 -0.000179626 0.001424918 12 6 0.019439297 0.000397525 0.005097920 13 1 -0.000019165 0.000023145 0.000059294 14 1 -0.000145204 0.000074677 -0.000043546 15 1 0.000027072 0.000029483 0.000046192 16 1 0.000076517 -0.000072034 -0.000022933 ------------------------------------------------------------------- Cartesian Forces: Max 0.019461168 RMS 0.004249672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018907166 RMS 0.002168971 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -3.94D-05 DEPred=-3.89D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 1.4270D+00 3.2045D-01 Trust test= 1.01D+00 RLast= 1.07D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00486 0.01701 0.02281 0.02446 0.03481 Eigenvalues --- 0.04248 0.04623 0.04992 0.05778 0.05982 Eigenvalues --- 0.06139 0.06692 0.07331 0.07438 0.07928 Eigenvalues --- 0.07963 0.08085 0.08122 0.08911 0.09170 Eigenvalues --- 0.11129 0.14326 0.15258 0.15539 0.16826 Eigenvalues --- 0.21878 0.36469 0.36483 0.36496 0.36500 Eigenvalues --- 0.36529 0.36543 0.36683 0.36700 0.36706 Eigenvalues --- 0.36804 0.43208 0.44767 0.48003 0.54358 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.42111558D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96638 0.06859 -0.03497 Iteration 1 RMS(Cart)= 0.00075764 RMS(Int)= 0.00000576 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000573 Iteration 1 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 2.03345 -0.00005 0.00000 -0.00013 -0.00013 2.03332 R2 2.59018 0.00003 0.00008 -0.00012 -0.00004 2.59014 R3 2.62768 0.00040 0.00010 0.00065 0.00075 2.62843 R4 2.02647 -0.00005 0.00001 -0.00014 -0.00013 2.02635 R5 2.02932 0.00002 0.00001 0.00006 0.00008 2.02940 R6 4.26132 -0.00662 0.00000 0.00000 0.00000 4.26132 R7 2.02837 -0.00008 0.00000 -0.00018 -0.00018 2.02819 R8 2.02987 0.00008 0.00001 0.00017 0.00019 2.03005 R9 4.15740 -0.01891 0.00000 0.00000 0.00000 4.15740 R10 2.03343 -0.00004 -0.00001 -0.00010 -0.00011 2.03332 R11 2.58991 0.00017 0.00010 0.00029 0.00039 2.59030 R12 2.62779 0.00036 0.00020 0.00046 0.00066 2.62845 R13 2.02642 -0.00004 -0.00001 -0.00010 -0.00011 2.02631 R14 2.02933 0.00002 0.00004 0.00004 0.00008 2.02941 R15 2.02831 -0.00006 0.00000 -0.00014 -0.00014 2.02817 R16 2.02981 0.00009 0.00001 0.00021 0.00022 2.03003 A1 2.06494 0.00003 0.00006 -0.00065 -0.00059 2.06435 A2 2.05770 -0.00014 -0.00018 0.00001 -0.00016 2.05754 A3 2.13135 0.00012 0.00012 0.00089 0.00099 2.13234 A4 2.09951 0.00013 0.00009 -0.00002 0.00007 2.09958 A5 2.10300 0.00011 0.00004 0.00030 0.00033 2.10333 A6 1.72644 -0.00124 0.00020 -0.00040 -0.00022 1.72622 A7 2.01295 -0.00006 -0.00013 0.00033 0.00020 2.01315 A8 1.60809 0.00012 -0.00031 0.00017 -0.00014 1.60795 A9 1.71907 0.00072 0.00012 -0.00132 -0.00119 1.71788 A10 2.08438 -0.00027 -0.00013 -0.00040 -0.00053 2.08386 A11 2.09062 -0.00007 0.00030 -0.00052 -0.00021 2.09041 A12 1.74133 0.00121 -0.00015 -0.00022 -0.00039 1.74094 A13 2.00499 0.00011 -0.00009 0.00013 0.00003 2.00502 A14 1.65810 -0.00012 0.00023 -0.00051 -0.00028 1.65783 A15 1.73698 -0.00065 -0.00027 0.00243 0.00218 1.73916 A16 2.06465 0.00009 -0.00006 -0.00028 -0.00033 2.06432 A17 2.05795 -0.00017 -0.00009 -0.00027 -0.00035 2.05760 A18 2.13162 0.00008 0.00016 0.00056 0.00071 2.13233 A19 1.72634 -0.00127 0.00015 -0.00023 -0.00010 1.72624 A20 1.60823 0.00012 -0.00027 0.00013 -0.00014 1.60809 A21 1.71821 0.00076 0.00001 -0.00059 -0.00056 1.71764 A22 2.09988 0.00012 0.00006 -0.00025 -0.00019 2.09968 A23 2.10243 0.00014 0.00000 0.00063 0.00064 2.10307 A24 2.01349 -0.00009 -0.00002 -0.00013 -0.00015 2.01334 A25 1.74110 0.00123 -0.00020 0.00013 -0.00009 1.74101 A26 1.65767 -0.00011 0.00016 -0.00028 -0.00012 1.65755 A27 1.73792 -0.00070 -0.00018 0.00161 0.00145 1.73937 A28 2.08401 -0.00026 -0.00017 -0.00016 -0.00032 2.08369 A29 2.09025 -0.00004 0.00029 -0.00019 0.00010 2.09035 A30 2.00562 0.00008 -0.00002 -0.00035 -0.00037 2.00524 D1 2.95885 0.00006 -0.00008 -0.00048 -0.00055 2.95830 D2 0.22223 -0.00045 -0.00002 -0.00228 -0.00231 0.21992 D3 -1.61775 -0.00053 -0.00031 -0.00053 -0.00084 -1.61858 D4 -0.44550 0.00009 -0.00011 0.00060 0.00049 -0.44501 D5 3.10106 -0.00042 -0.00005 -0.00121 -0.00127 3.09979 D6 1.26108 -0.00050 -0.00034 0.00055 0.00021 1.26129 D7 -2.90880 0.00005 -0.00017 0.00022 0.00005 -2.90876 D8 -0.26354 -0.00044 -0.00001 -0.00153 -0.00153 -0.26507 D9 1.60353 -0.00046 -0.00032 0.00108 0.00076 1.60430 D10 0.49451 0.00000 -0.00018 -0.00075 -0.00093 0.49358 D11 3.13978 -0.00049 -0.00001 -0.00250 -0.00251 3.13727 D12 -1.27633 -0.00051 -0.00032 0.00010 -0.00021 -1.27655 D13 -0.95957 -0.00005 0.00090 -0.00013 0.00077 -0.95880 D14 1.15473 -0.00008 0.00092 -0.00040 0.00053 1.15526 D15 -3.10324 -0.00006 0.00086 -0.00057 0.00029 -3.10295 D16 1.15434 -0.00006 0.00095 -0.00017 0.00078 1.15512 D17 -3.01454 -0.00009 0.00098 -0.00044 0.00054 -3.01400 D18 -0.98933 -0.00007 0.00091 -0.00061 0.00030 -0.98903 D19 -3.10411 -0.00002 0.00077 0.00004 0.00082 -3.10329 D20 -0.98981 -0.00005 0.00080 -0.00022 0.00058 -0.98923 D21 1.03540 -0.00003 0.00073 -0.00039 0.00034 1.03574 D22 0.96138 -0.00021 0.00066 -0.00145 -0.00079 0.96060 D23 -1.15048 -0.00016 0.00083 -0.00124 -0.00040 -1.15088 D24 3.10240 -0.00009 0.00085 -0.00111 -0.00025 3.10215 D25 -1.15102 -0.00014 0.00076 -0.00085 -0.00009 -1.15111 D26 3.02030 -0.00010 0.00093 -0.00064 0.00029 3.02059 D27 0.99000 -0.00003 0.00095 -0.00051 0.00044 0.99044 D28 3.10257 -0.00011 0.00086 -0.00131 -0.00045 3.10212 D29 0.99071 -0.00007 0.00103 -0.00110 -0.00007 0.99064 D30 -1.03960 0.00000 0.00105 -0.00096 0.00008 -1.03951 D31 -1.61865 -0.00052 -0.00038 0.00020 -0.00018 -1.61883 D32 2.95775 0.00008 -0.00016 0.00025 0.00009 2.95785 D33 0.22004 -0.00039 -0.00027 -0.00045 -0.00072 0.21932 D34 1.26123 -0.00052 -0.00033 0.00023 -0.00011 1.26112 D35 -0.44556 0.00008 -0.00011 0.00027 0.00016 -0.44539 D36 3.09992 -0.00039 -0.00022 -0.00042 -0.00065 3.09927 D37 1.60443 -0.00049 -0.00027 0.00035 0.00008 1.60451 D38 -2.90867 0.00006 -0.00026 0.00005 -0.00021 -2.90888 D39 -0.26349 -0.00043 -0.00004 -0.00162 -0.00165 -0.26514 D40 -1.27640 -0.00052 -0.00033 0.00033 0.00000 -1.27640 D41 0.49369 0.00002 -0.00031 0.00003 -0.00028 0.49340 D42 3.13886 -0.00046 -0.00009 -0.00164 -0.00172 3.13714 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.003942 0.001800 NO RMS Displacement 0.000758 0.001200 YES Predicted change in Energy=-1.640287D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.533998 -0.069767 -0.242377 2 1 0 1.921381 -0.195206 -1.238342 3 6 0 1.144361 -1.187656 0.448400 4 6 0 1.172090 1.212069 0.158287 5 1 0 0.989729 1.407304 1.197779 6 1 0 1.502428 2.061761 -0.409984 7 1 0 0.913557 -1.124580 1.493661 8 1 0 1.406895 -2.166773 0.093859 9 6 0 -1.372071 0.061939 0.283929 10 1 0 -1.759489 0.195374 1.278838 11 6 0 -1.038171 -1.205163 -0.118386 12 6 0 -0.953554 1.193304 -0.408533 13 1 0 -0.767898 1.126395 -1.463498 14 1 0 -1.241368 2.168189 -0.061012 15 1 0 -0.810698 -1.403838 -1.147248 16 1 0 -1.343406 -2.058229 0.458160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075986 0.000000 3 C 1.370644 2.105662 0.000000 4 C 1.390904 2.119535 2.417357 0.000000 5 H 2.133545 3.061159 2.705420 1.073273 0.000000 6 H 2.138341 2.440409 3.379903 1.074258 1.809993 7 H 2.124006 3.056678 1.072296 2.703699 2.550251 8 H 2.127590 2.434446 1.073914 3.387603 3.763866 9 C 2.956278 3.637342 2.814421 2.794877 2.867617 10 H 3.637506 4.476332 3.321859 3.299009 3.005586 11 C 2.814348 3.321636 2.254994 3.287068 3.559446 12 C 2.794794 3.298756 3.287028 2.200000 2.530293 13 H 2.867170 3.004920 3.559061 2.530035 3.201649 14 H 3.569874 4.120039 4.148843 2.605194 2.672320 15 H 2.845371 2.988870 2.532801 3.532540 4.079608 16 H 3.567098 4.124053 2.635712 4.136725 4.242697 6 7 8 9 10 6 H 0.000000 7 H 3.758111 0.000000 8 H 4.259516 1.813558 0.000000 9 C 3.569811 2.845237 3.567342 0.000000 10 H 4.120149 2.988913 4.124305 1.075984 0.000000 11 C 4.148791 2.532673 2.635922 1.370727 2.105715 12 C 2.605009 3.532284 4.136935 1.390916 2.119579 13 H 2.671925 4.079088 4.242644 2.133445 3.061120 14 H 2.767946 4.231198 5.082241 2.138307 2.440420 15 H 4.231369 3.166298 2.653325 2.124125 3.056726 16 H 5.082004 2.652894 2.776446 2.127508 2.434207 11 12 13 14 15 11 C 0.000000 12 C 2.417435 0.000000 13 H 2.705279 1.073264 0.000000 14 H 3.379953 1.074248 1.810103 0.000000 15 H 1.072275 2.703933 2.550278 3.758292 0.000000 16 H 1.073916 3.387567 3.763749 4.259409 1.813655 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 1.445561 -0.004835 -0.308476 2 1 0 1.805600 -0.000791 -1.322430 3 6 0 1.098800 -1.206299 0.252690 4 6 0 1.070427 1.210892 0.253570 5 1 0 0.915192 1.275655 1.313581 6 1 0 1.366870 2.130089 -0.216779 7 1 0 0.897938 -1.274519 1.303794 8 1 0 1.370005 -2.129419 -0.224372 9 6 0 -1.445632 -0.004747 0.308439 10 1 0 -1.805896 -0.000729 1.322311 11 6 0 -1.098829 -1.206302 -0.252709 12 6 0 -1.070326 1.210964 -0.253556 13 1 0 -0.914796 1.275498 -1.313528 14 1 0 -1.366920 2.130141 0.216715 15 1 0 -0.898126 -1.274708 -1.303809 16 1 0 -1.369872 -2.129259 0.224765 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5559818 3.6086333 2.3073215 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 227.0776916136 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_chairbond_ts_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 -0.000017 0.000112 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.614333917 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0022 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 -0.000000210 -0.000147529 -0.000002942 2 1 0.000010436 0.000005539 -0.000010953 3 6 -0.005193078 0.000027940 -0.001364394 4 6 -0.019446353 -0.000092754 -0.005128592 5 1 0.000009574 -0.000007600 0.000003303 6 1 0.000071743 -0.000040820 -0.000007775 7 1 -0.000034371 0.000019435 -0.000010379 8 1 -0.000043396 0.000026297 -0.000031321 9 6 0.000021593 -0.000203530 0.000002202 10 1 0.000001160 0.000011166 0.000012528 11 6 0.005170616 0.000189903 0.001425663 12 6 0.019437159 0.000185870 0.005125211 13 1 -0.000020728 0.000017884 -0.000010724 14 1 -0.000063459 -0.000021839 0.000005255 15 1 0.000046182 0.000015356 -0.000001152 16 1 0.000033132 0.000014680 -0.000005930 ------------------------------------------------------------------- Cartesian Forces: Max 0.019446353 RMS 0.004248277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018985421 RMS 0.002172365 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.80D-06 DEPred=-1.64D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.57D-03 DXNew= 1.4270D+00 1.9710D-02 Trust test= 1.10D+00 RLast= 6.57D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00505 0.01703 0.02272 0.02437 0.03467 Eigenvalues --- 0.03956 0.04271 0.04753 0.05514 0.05954 Eigenvalues --- 0.06131 0.06696 0.06976 0.07334 0.07820 Eigenvalues --- 0.07952 0.08040 0.08116 0.08913 0.09273 Eigenvalues --- 0.11119 0.15246 0.15488 0.15679 0.16854 Eigenvalues --- 0.21913 0.36454 0.36483 0.36495 0.36500 Eigenvalues --- 0.36528 0.36606 0.36682 0.36698 0.36703 Eigenvalues --- 0.37039 0.41776 0.44544 0.49913 0.59859 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.33177301D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25344 -0.20215 -0.08655 0.03526 Iteration 1 RMS(Cart)= 0.00049113 RMS(Int)= 0.00000549 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000548 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00001 -0.00003 0.00006 0.00003 2.03335 R2 2.59014 -0.00014 -0.00014 -0.00013 -0.00027 2.58987 R3 2.62843 0.00009 0.00010 0.00017 0.00028 2.62870 R4 2.02635 0.00000 -0.00005 0.00002 -0.00002 2.02633 R5 2.02940 -0.00002 0.00001 -0.00008 -0.00006 2.02934 R6 4.26132 -0.00650 0.00000 0.00000 0.00000 4.26132 R7 2.02819 0.00000 -0.00003 0.00001 -0.00002 2.02817 R8 2.03005 -0.00001 0.00003 -0.00002 0.00001 2.03006 R9 4.15740 -0.01899 0.00000 0.00000 0.00000 4.15740 R10 2.03332 0.00001 -0.00002 0.00004 0.00002 2.03334 R11 2.59030 -0.00021 -0.00002 -0.00040 -0.00042 2.58988 R12 2.62845 0.00009 -0.00003 0.00031 0.00027 2.62872 R13 2.02631 0.00001 -0.00002 0.00003 0.00001 2.02631 R14 2.02941 -0.00002 -0.00002 -0.00004 -0.00006 2.02935 R15 2.02817 0.00001 -0.00003 0.00003 0.00000 2.02818 R16 2.03003 0.00000 0.00003 0.00000 0.00003 2.03007 A1 2.06435 0.00014 -0.00021 0.00027 0.00006 2.06442 A2 2.05754 -0.00011 0.00014 -0.00016 -0.00002 2.05752 A3 2.13234 -0.00002 0.00013 -0.00012 0.00002 2.13236 A4 2.09958 0.00018 0.00000 0.00015 0.00015 2.09973 A5 2.10333 0.00004 0.00002 -0.00005 -0.00003 2.10331 A6 1.72622 -0.00125 -0.00017 0.00007 -0.00007 1.72614 A7 2.01315 -0.00006 0.00014 0.00018 0.00032 2.01347 A8 1.60795 0.00010 0.00021 -0.00056 -0.00035 1.60760 A9 1.71788 0.00078 -0.00047 -0.00025 -0.00072 1.71715 A10 2.08386 -0.00022 -0.00005 -0.00011 -0.00016 2.08370 A11 2.09041 -0.00011 -0.00033 -0.00021 -0.00054 2.08986 A12 1.74094 0.00127 -0.00002 0.00005 0.00004 1.74098 A13 2.00502 0.00011 0.00008 0.00005 0.00014 2.00516 A14 1.65783 -0.00013 -0.00027 0.00029 0.00002 1.65784 A15 1.73916 -0.00074 0.00093 0.00023 0.00115 1.74030 A16 2.06432 0.00013 -0.00002 0.00010 0.00008 2.06440 A17 2.05760 -0.00012 0.00002 -0.00006 -0.00004 2.05756 A18 2.13233 -0.00001 -0.00003 0.00000 -0.00002 2.13231 A19 1.72624 -0.00125 -0.00006 -0.00003 -0.00007 1.72617 A20 1.60809 0.00010 0.00021 -0.00065 -0.00044 1.60765 A21 1.71764 0.00079 -0.00017 -0.00026 -0.00044 1.71720 A22 2.09968 0.00018 -0.00005 0.00003 -0.00002 2.09966 A23 2.10307 0.00005 0.00008 0.00017 0.00025 2.10332 A24 2.01334 -0.00007 -0.00002 0.00015 0.00013 2.01348 A25 1.74101 0.00127 0.00016 -0.00012 0.00006 1.74107 A26 1.65755 -0.00012 -0.00017 0.00037 0.00020 1.65775 A27 1.73937 -0.00075 0.00060 0.00028 0.00087 1.74024 A28 2.08369 -0.00021 0.00002 0.00002 0.00004 2.08373 A29 2.09035 -0.00011 -0.00023 -0.00020 -0.00044 2.08991 A30 2.00524 0.00010 -0.00007 -0.00007 -0.00014 2.00511 D1 2.95830 0.00008 -0.00021 0.00053 0.00032 2.95862 D2 0.21992 -0.00038 -0.00072 -0.00031 -0.00104 0.21889 D3 -1.61858 -0.00052 -0.00006 -0.00005 -0.00011 -1.61869 D4 -0.44501 0.00006 0.00008 0.00048 0.00057 -0.44444 D5 3.09979 -0.00040 -0.00043 -0.00036 -0.00079 3.09901 D6 1.26129 -0.00054 0.00023 -0.00010 0.00014 1.26143 D7 -2.90876 0.00006 0.00006 0.00039 0.00045 -2.90830 D8 -0.26507 -0.00039 -0.00058 -0.00018 -0.00077 -0.26584 D9 1.60430 -0.00050 0.00041 0.00004 0.00045 1.60475 D10 0.49358 0.00005 -0.00018 0.00037 0.00019 0.49378 D11 3.13727 -0.00040 -0.00083 -0.00020 -0.00103 3.13624 D12 -1.27655 -0.00051 0.00016 0.00003 0.00019 -1.27636 D13 -0.95880 -0.00015 -0.00041 -0.00010 -0.00051 -0.95931 D14 1.15526 -0.00012 -0.00043 -0.00020 -0.00063 1.15463 D15 -3.10295 -0.00008 -0.00043 -0.00020 -0.00063 -3.10358 D16 1.15512 -0.00011 -0.00039 -0.00005 -0.00044 1.15469 D17 -3.01400 -0.00008 -0.00041 -0.00015 -0.00056 -3.01456 D18 -0.98903 -0.00005 -0.00041 -0.00015 -0.00056 -0.98959 D19 -3.10329 -0.00006 -0.00025 0.00000 -0.00025 -3.10354 D20 -0.98923 -0.00003 -0.00028 -0.00010 -0.00038 -0.98961 D21 1.03574 0.00001 -0.00028 -0.00010 -0.00037 1.03537 D22 0.96060 -0.00010 -0.00053 0.00004 -0.00049 0.96011 D23 -1.15088 -0.00011 -0.00054 -0.00005 -0.00060 -1.15148 D24 3.10215 -0.00005 -0.00054 -0.00012 -0.00066 3.10149 D25 -1.15111 -0.00010 -0.00041 0.00007 -0.00034 -1.15145 D26 3.02059 -0.00012 -0.00042 -0.00003 -0.00045 3.02015 D27 0.99044 -0.00006 -0.00041 -0.00010 -0.00051 0.98993 D28 3.10212 -0.00005 -0.00060 -0.00010 -0.00069 3.10143 D29 0.99064 -0.00007 -0.00061 -0.00019 -0.00080 0.98984 D30 -1.03951 -0.00001 -0.00060 -0.00026 -0.00086 -1.04038 D31 -1.61883 -0.00052 0.00022 -0.00003 0.00019 -1.61864 D32 2.95785 0.00008 0.00002 0.00075 0.00076 2.95861 D33 0.21932 -0.00037 0.00000 -0.00030 -0.00030 0.21902 D34 1.26112 -0.00054 0.00010 0.00012 0.00024 1.26135 D35 -0.44539 0.00007 -0.00010 0.00090 0.00081 -0.44459 D36 3.09927 -0.00038 -0.00012 -0.00015 -0.00026 3.09901 D37 1.60451 -0.00050 0.00013 0.00002 0.00015 1.60466 D38 -2.90888 0.00007 0.00004 0.00039 0.00043 -2.90844 D39 -0.26514 -0.00038 -0.00062 -0.00017 -0.00078 -0.26592 D40 -1.27640 -0.00052 0.00025 -0.00015 0.00009 -1.27631 D41 0.49340 0.00005 0.00015 0.00022 0.00037 0.49378 D42 3.13714 -0.00040 -0.00050 -0.00034 -0.00084 3.13629 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002171 0.001800 NO RMS Displacement 0.000491 0.001200 YES Predicted change in Energy=-3.224055D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.533973 -0.069929 -0.242362 2 1 0 1.921566 -0.195586 -1.238233 3 6 0 1.144320 -1.187513 0.448616 4 6 0 1.172119 1.212168 0.158024 5 1 0 0.989994 1.407557 1.197517 6 1 0 1.503578 2.061396 -0.410298 7 1 0 0.913004 -1.124226 1.493739 8 1 0 1.406182 -2.166710 0.093907 9 6 0 -1.372047 0.061723 0.284033 10 1 0 -1.759425 0.195020 1.278989 11 6 0 -1.038130 -1.205070 -0.118482 12 6 0 -0.953641 1.193350 -0.408357 13 1 0 -0.768406 1.126757 -1.463417 14 1 0 -1.242379 2.167943 -0.060731 15 1 0 -0.810026 -1.403364 -1.147283 16 1 0 -1.342897 -2.058397 0.457870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076001 0.000000 3 C 1.370500 2.105585 0.000000 4 C 1.391051 2.119665 2.417372 0.000000 5 H 2.133572 3.061172 2.705376 1.073262 0.000000 6 H 2.138147 2.440115 3.379675 1.074264 1.810066 7 H 2.123956 3.056672 1.072286 2.703704 2.550216 8 H 2.127416 2.434245 1.073880 3.387583 3.763849 9 C 2.956243 3.637497 2.814211 2.795028 2.867919 10 H 3.637468 4.476458 3.321544 3.299258 3.006025 11 C 2.814180 3.321552 2.254994 3.287051 3.559630 12 C 2.794934 3.299190 3.286998 2.200000 2.530303 13 H 2.867749 3.005870 3.559528 2.530219 3.201779 14 H 3.570601 4.121084 4.149078 2.605985 2.672988 15 H 2.844514 2.988076 2.532381 3.531818 4.079146 16 H 3.566610 4.123536 2.635294 4.136643 4.242911 6 7 8 9 10 6 H 0.000000 7 H 3.757968 0.000000 8 H 4.259178 1.813706 0.000000 9 C 3.570714 2.844525 3.566598 0.000000 10 H 4.121193 2.988044 4.123501 1.075997 0.000000 11 C 4.149125 2.532335 2.635246 1.370505 2.105575 12 C 2.606038 3.531784 4.136550 1.391059 2.119691 13 H 2.672924 4.079074 4.242761 2.133603 3.061217 14 H 2.770167 4.230890 5.082126 2.138185 2.440207 15 H 4.230895 3.165715 2.652325 2.123914 3.056630 16 H 5.082207 2.652318 2.775182 2.127435 2.434260 11 12 13 14 15 11 C 0.000000 12 C 2.417351 0.000000 13 H 2.705369 1.073265 0.000000 14 H 3.379685 1.074265 1.810041 0.000000 15 H 1.072279 2.703620 2.550134 3.757892 0.000000 16 H 1.073886 3.387585 3.763853 4.259225 1.813708 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 1.445560 -0.005137 -0.308425 2 1 0 1.805867 -0.001315 -1.322300 3 6 0 1.098629 -1.206307 0.252914 4 6 0 1.070567 1.210902 0.253404 5 1 0 0.915519 1.275799 1.313422 6 1 0 1.368258 2.129657 -0.217033 7 1 0 0.897188 -1.274333 1.303908 8 1 0 1.369085 -2.129514 -0.224329 9 6 0 -1.445610 -0.004830 0.308427 10 1 0 -1.805880 -0.000955 1.322311 11 6 0 -1.098902 -1.206070 -0.252911 12 6 0 -1.070263 1.211112 -0.253396 13 1 0 -0.915103 1.275985 -1.313403 14 1 0 -1.367697 2.129978 0.216989 15 1 0 -0.897529 -1.274071 -1.303915 16 1 0 -1.369599 -2.129241 0.224277 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5561870 3.6086193 2.3073598 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 227.0800659643 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_chairbond_ts_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000017 0.000047 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.614334345 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0022 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 0.000011533 -0.000110630 0.000010732 2 1 -0.000000437 0.000007576 -0.000002048 3 6 -0.005167969 0.000018690 -0.001377989 4 6 -0.019466680 -0.000141178 -0.005158501 5 1 0.000012516 0.000008305 0.000009964 6 1 0.000002162 -0.000006873 -0.000000589 7 1 -0.000012924 0.000005715 -0.000008808 8 1 -0.000006446 -0.000000475 0.000000595 9 6 0.000004690 -0.000106562 0.000016171 10 1 -0.000004353 0.000013409 0.000000319 11 6 0.005156239 0.000111174 0.001358741 12 6 0.019467298 0.000205991 0.005151973 13 1 -0.000018662 0.000000808 -0.000009576 14 1 -0.000007306 -0.000009729 0.000005919 15 1 0.000019694 0.000000619 0.000003915 16 1 0.000010644 0.000003161 -0.000000817 ------------------------------------------------------------------- Cartesian Forces: Max 0.019467298 RMS 0.004252992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019083269 RMS 0.002179550 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -4.28D-07 DEPred=-3.22D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 4.18D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00478 0.01703 0.02284 0.02433 0.03413 Eigenvalues --- 0.03525 0.04262 0.04706 0.05504 0.05953 Eigenvalues --- 0.06144 0.06692 0.06907 0.07337 0.07822 Eigenvalues --- 0.07992 0.08038 0.08124 0.08929 0.09362 Eigenvalues --- 0.11125 0.15270 0.15446 0.15573 0.16882 Eigenvalues --- 0.21896 0.36403 0.36483 0.36495 0.36500 Eigenvalues --- 0.36528 0.36594 0.36679 0.36697 0.36720 Eigenvalues --- 0.37069 0.39157 0.44495 0.49926 0.58793 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.32545886D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.53243 -0.63270 0.07672 0.03459 -0.01105 Iteration 1 RMS(Cart)= 0.00029524 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000160 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 0.00000 0.00003 -0.00003 0.00000 2.03334 R2 2.58987 -0.00011 -0.00008 -0.00015 -0.00023 2.58964 R3 2.62870 0.00009 0.00010 0.00014 0.00023 2.62894 R4 2.02633 -0.00001 0.00001 -0.00004 -0.00003 2.02629 R5 2.02934 0.00000 -0.00004 0.00004 -0.00001 2.02933 R6 4.26132 -0.00639 0.00000 0.00000 0.00000 4.26132 R7 2.02817 0.00001 0.00000 0.00003 0.00002 2.02819 R8 2.03006 0.00000 0.00000 0.00000 0.00000 2.03006 R9 4.15740 -0.01908 0.00000 0.00000 0.00000 4.15740 R10 2.03334 0.00000 0.00002 -0.00001 0.00001 2.03335 R11 2.58988 -0.00010 -0.00021 -0.00002 -0.00024 2.58964 R12 2.62872 0.00008 0.00014 0.00005 0.00019 2.62891 R13 2.02631 0.00000 0.00001 -0.00002 -0.00001 2.02631 R14 2.02935 -0.00001 -0.00003 0.00001 -0.00002 2.02933 R15 2.02818 0.00001 0.00001 0.00001 0.00001 2.02819 R16 2.03007 0.00000 0.00001 -0.00001 0.00000 2.03006 A1 2.06442 0.00013 0.00011 -0.00002 0.00009 2.06450 A2 2.05752 -0.00012 -0.00006 0.00003 -0.00003 2.05749 A3 2.13236 -0.00001 -0.00005 -0.00001 -0.00006 2.13230 A4 2.09973 0.00017 0.00005 -0.00006 -0.00001 2.09972 A5 2.10331 0.00005 -0.00002 0.00012 0.00010 2.10340 A6 1.72614 -0.00128 -0.00002 0.00000 -0.00002 1.72612 A7 2.01347 -0.00007 0.00014 -0.00004 0.00010 2.01357 A8 1.60760 0.00013 -0.00022 -0.00003 -0.00025 1.60734 A9 1.71715 0.00081 -0.00019 -0.00001 -0.00021 1.71695 A10 2.08370 -0.00022 -0.00004 0.00002 -0.00002 2.08368 A11 2.08986 -0.00009 -0.00020 0.00003 -0.00017 2.08970 A12 1.74098 0.00130 0.00007 0.00003 0.00009 1.74108 A13 2.00516 0.00010 0.00006 -0.00009 -0.00003 2.00512 A14 1.65784 -0.00013 0.00009 0.00008 0.00017 1.65801 A15 1.74030 -0.00080 0.00023 -0.00003 0.00020 1.74051 A16 2.06440 0.00013 0.00005 0.00009 0.00015 2.06455 A17 2.05756 -0.00013 -0.00003 -0.00007 -0.00010 2.05746 A18 2.13231 0.00000 0.00000 -0.00002 -0.00002 2.13229 A19 1.72617 -0.00128 -0.00006 0.00001 -0.00005 1.72612 A20 1.60765 0.00013 -0.00029 -0.00005 -0.00033 1.60731 A21 1.71720 0.00081 -0.00016 -0.00006 -0.00023 1.71698 A22 2.09966 0.00018 -0.00002 0.00008 0.00006 2.09972 A23 2.10332 0.00005 0.00013 -0.00001 0.00012 2.10345 A24 2.01348 -0.00008 0.00008 -0.00003 0.00005 2.01352 A25 1.74107 0.00129 -0.00001 0.00002 0.00000 1.74107 A26 1.65775 -0.00012 0.00015 0.00013 0.00029 1.65804 A27 1.74024 -0.00079 0.00022 0.00001 0.00023 1.74048 A28 2.08373 -0.00022 0.00005 -0.00009 -0.00004 2.08369 A29 2.08991 -0.00009 -0.00018 -0.00001 -0.00019 2.08972 A30 2.00511 0.00010 -0.00004 0.00002 -0.00002 2.00509 D1 2.95862 0.00007 0.00031 0.00009 0.00040 2.95902 D2 0.21889 -0.00035 -0.00021 0.00006 -0.00015 0.21874 D3 -1.61869 -0.00052 0.00005 0.00004 0.00008 -1.61860 D4 -0.44444 0.00005 0.00033 0.00005 0.00038 -0.44406 D5 3.09901 -0.00038 -0.00019 0.00002 -0.00017 3.09884 D6 1.26143 -0.00054 0.00007 0.00000 0.00007 1.26150 D7 -2.90830 0.00006 0.00027 0.00013 0.00041 -2.90790 D8 -0.26584 -0.00036 -0.00011 0.00002 -0.00009 -0.26593 D9 1.60475 -0.00051 0.00014 0.00001 0.00016 1.60490 D10 0.49378 0.00005 0.00023 0.00017 0.00041 0.49418 D11 3.13624 -0.00037 -0.00015 0.00006 -0.00009 3.13615 D12 -1.27636 -0.00052 0.00010 0.00005 0.00016 -1.27620 D13 -0.95931 -0.00014 -0.00029 -0.00011 -0.00040 -0.95971 D14 1.15463 -0.00011 -0.00037 -0.00004 -0.00041 1.15422 D15 -3.10358 -0.00007 -0.00036 -0.00009 -0.00045 -3.10403 D16 1.15469 -0.00011 -0.00029 -0.00018 -0.00046 1.15422 D17 -3.01456 -0.00008 -0.00037 -0.00011 -0.00048 -3.01504 D18 -0.98959 -0.00004 -0.00036 -0.00016 -0.00052 -0.99010 D19 -3.10354 -0.00007 -0.00021 -0.00023 -0.00044 -3.10398 D20 -0.98961 -0.00004 -0.00029 -0.00016 -0.00045 -0.99006 D21 1.03537 0.00000 -0.00028 -0.00021 -0.00049 1.03488 D22 0.96011 -0.00011 -0.00022 -0.00010 -0.00032 0.95979 D23 -1.15148 -0.00011 -0.00031 -0.00004 -0.00035 -1.15183 D24 3.10149 -0.00004 -0.00034 -0.00010 -0.00044 3.10104 D25 -1.15145 -0.00011 -0.00022 -0.00015 -0.00036 -1.15181 D26 3.02015 -0.00012 -0.00031 -0.00009 -0.00040 3.01975 D27 0.98993 -0.00005 -0.00034 -0.00015 -0.00049 0.98944 D28 3.10143 -0.00004 -0.00034 -0.00007 -0.00040 3.10102 D29 0.98984 -0.00005 -0.00043 -0.00001 -0.00044 0.98940 D30 -1.04038 0.00002 -0.00046 -0.00007 -0.00053 -1.04091 D31 -1.61864 -0.00052 0.00009 0.00000 0.00010 -1.61854 D32 2.95861 0.00007 0.00047 0.00003 0.00051 2.95912 D33 0.21902 -0.00036 -0.00010 -0.00007 -0.00017 0.21885 D34 1.26135 -0.00054 0.00018 0.00000 0.00019 1.26154 D35 -0.44459 0.00005 0.00056 0.00003 0.00060 -0.44399 D36 3.09901 -0.00038 -0.00001 -0.00007 -0.00008 3.09893 D37 1.60466 -0.00051 0.00011 0.00009 0.00020 1.60486 D38 -2.90844 0.00007 0.00030 0.00023 0.00053 -2.90792 D39 -0.26592 -0.00036 -0.00009 0.00007 -0.00002 -0.26595 D40 -1.27631 -0.00052 0.00001 0.00006 0.00007 -1.27623 D41 0.49378 0.00005 0.00019 0.00021 0.00040 0.49418 D42 3.13629 -0.00037 -0.00019 0.00004 -0.00015 3.13615 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000974 0.001800 YES RMS Displacement 0.000295 0.001200 YES Predicted change in Energy=-5.687194D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3705 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.3911 -DE/DX = 0.0001 ! ! R4 R(3,7) 1.0723 -DE/DX = 0.0 ! ! R5 R(3,8) 1.0739 -DE/DX = 0.0 ! ! R6 R(3,11) 2.255 -DE/DX = -0.0064 ! ! R7 R(4,5) 1.0733 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0743 -DE/DX = 0.0 ! ! R9 R(4,12) 2.2 -DE/DX = -0.0191 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3705 -DE/DX = -0.0001 ! ! R12 R(9,12) 1.3911 -DE/DX = 0.0001 ! ! R13 R(11,15) 1.0723 -DE/DX = 0.0 ! ! R14 R(11,16) 1.0739 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0733 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2824 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 117.8872 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 122.1752 -DE/DX = 0.0 ! ! A4 A(1,3,7) 120.3056 -DE/DX = 0.0002 ! ! A5 A(1,3,8) 120.5106 -DE/DX = 0.0001 ! ! A6 A(1,3,11) 98.9007 -DE/DX = -0.0013 ! ! A7 A(7,3,8) 115.3635 -DE/DX = -0.0001 ! ! A8 A(7,3,11) 92.1085 -DE/DX = 0.0001 ! ! A9 A(8,3,11) 98.3856 -DE/DX = 0.0008 ! ! A10 A(1,4,5) 119.3871 -DE/DX = -0.0002 ! ! A11 A(1,4,6) 119.7403 -DE/DX = -0.0001 ! ! A12 A(1,4,12) 99.751 -DE/DX = 0.0013 ! ! A13 A(5,4,6) 114.8871 -DE/DX = 0.0001 ! ! A14 A(5,4,12) 94.9874 -DE/DX = -0.0001 ! ! A15 A(6,4,12) 99.7121 -DE/DX = -0.0008 ! ! A16 A(10,9,11) 118.2814 -DE/DX = 0.0001 ! ! A17 A(10,9,12) 117.8892 -DE/DX = -0.0001 ! ! A18 A(11,9,12) 122.1725 -DE/DX = 0.0 ! ! A19 A(3,11,9) 98.9022 -DE/DX = -0.0013 ! ! A20 A(3,11,15) 92.1114 -DE/DX = 0.0001 ! ! A21 A(3,11,16) 98.3885 -DE/DX = 0.0008 ! ! A22 A(9,11,15) 120.3016 -DE/DX = 0.0002 ! ! A23 A(9,11,16) 120.5115 -DE/DX = 0.0001 ! ! A24 A(15,11,16) 115.3636 -DE/DX = -0.0001 ! ! A25 A(4,12,9) 99.7557 -DE/DX = 0.0013 ! ! A26 A(4,12,13) 94.9821 -DE/DX = -0.0001 ! ! A27 A(4,12,14) 99.7087 -DE/DX = -0.0008 ! ! A28 A(9,12,13) 119.389 -DE/DX = -0.0002 ! ! A29 A(9,12,14) 119.7431 -DE/DX = -0.0001 ! ! A30 A(13,12,14) 114.8841 -DE/DX = 0.0001 ! ! D1 D(2,1,3,7) 169.5164 -DE/DX = 0.0001 ! ! D2 D(2,1,3,8) 12.5412 -DE/DX = -0.0004 ! ! D3 D(2,1,3,11) -92.7441 -DE/DX = -0.0005 ! ! D4 D(4,1,3,7) -25.4647 -DE/DX = 0.0 ! ! D5 D(4,1,3,8) 177.5601 -DE/DX = -0.0004 ! ! D6 D(4,1,3,11) 72.2748 -DE/DX = -0.0005 ! ! D7 D(2,1,4,5) -166.6336 -DE/DX = 0.0001 ! ! D8 D(2,1,4,6) -15.2313 -DE/DX = -0.0004 ! ! D9 D(2,1,4,12) 91.9453 -DE/DX = -0.0005 ! ! D10 D(3,1,4,5) 28.2912 -DE/DX = 0.0001 ! ! D11 D(3,1,4,6) 179.6935 -DE/DX = -0.0004 ! ! D12 D(3,1,4,12) -73.1299 -DE/DX = -0.0005 ! ! D13 D(1,3,11,9) -54.9642 -DE/DX = -0.0001 ! ! D14 D(1,3,11,15) 66.1554 -DE/DX = -0.0001 ! ! D15 D(1,3,11,16) -177.822 -DE/DX = -0.0001 ! ! D16 D(7,3,11,9) 66.1587 -DE/DX = -0.0001 ! ! D17 D(7,3,11,15) -172.7217 -DE/DX = -0.0001 ! ! D18 D(7,3,11,16) -56.6992 -DE/DX = 0.0 ! ! D19 D(8,3,11,9) -177.8198 -DE/DX = -0.0001 ! ! D20 D(8,3,11,15) -56.7002 -DE/DX = 0.0 ! ! D21 D(8,3,11,16) 59.3223 -DE/DX = 0.0 ! ! D22 D(1,4,12,9) 55.0101 -DE/DX = -0.0001 ! ! D23 D(1,4,12,13) -65.9749 -DE/DX = -0.0001 ! ! D24 D(1,4,12,14) 177.7021 -DE/DX = 0.0 ! ! D25 D(5,4,12,9) -65.9733 -DE/DX = -0.0001 ! ! D26 D(5,4,12,13) 173.0417 -DE/DX = -0.0001 ! ! D27 D(5,4,12,14) 56.7186 -DE/DX = -0.0001 ! ! D28 D(6,4,12,9) 177.6987 -DE/DX = 0.0 ! ! D29 D(6,4,12,13) 56.7137 -DE/DX = 0.0 ! ! D30 D(6,4,12,14) -59.6093 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -92.7411 -DE/DX = -0.0005 ! ! D32 D(10,9,11,15) 169.5159 -DE/DX = 0.0001 ! ! D33 D(10,9,11,16) 12.5488 -DE/DX = -0.0004 ! ! D34 D(12,9,11,3) 72.2701 -DE/DX = -0.0005 ! ! D35 D(12,9,11,15) -25.4729 -DE/DX = 0.0001 ! ! D36 D(12,9,11,16) 177.5601 -DE/DX = -0.0004 ! ! D37 D(10,9,12,4) 91.9402 -DE/DX = -0.0005 ! ! D38 D(10,9,12,13) -166.6415 -DE/DX = 0.0001 ! ! D39 D(10,9,12,14) -15.2364 -DE/DX = -0.0004 ! ! D40 D(11,9,12,4) -73.127 -DE/DX = -0.0005 ! ! D41 D(11,9,12,13) 28.2913 -DE/DX = 0.0001 ! ! D42 D(11,9,12,14) 179.6965 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.533973 -0.069929 -0.242362 2 1 0 1.921566 -0.195586 -1.238233 3 6 0 1.144320 -1.187513 0.448616 4 6 0 1.172119 1.212168 0.158024 5 1 0 0.989994 1.407557 1.197517 6 1 0 1.503578 2.061396 -0.410298 7 1 0 0.913004 -1.124226 1.493739 8 1 0 1.406182 -2.166710 0.093907 9 6 0 -1.372047 0.061723 0.284033 10 1 0 -1.759425 0.195020 1.278989 11 6 0 -1.038130 -1.205070 -0.118482 12 6 0 -0.953641 1.193350 -0.408357 13 1 0 -0.768406 1.126757 -1.463417 14 1 0 -1.242379 2.167943 -0.060731 15 1 0 -0.810026 -1.403364 -1.147283 16 1 0 -1.342897 -2.058397 0.457870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076001 0.000000 3 C 1.370500 2.105585 0.000000 4 C 1.391051 2.119665 2.417372 0.000000 5 H 2.133572 3.061172 2.705376 1.073262 0.000000 6 H 2.138147 2.440115 3.379675 1.074264 1.810066 7 H 2.123956 3.056672 1.072286 2.703704 2.550216 8 H 2.127416 2.434245 1.073880 3.387583 3.763849 9 C 2.956243 3.637497 2.814211 2.795028 2.867919 10 H 3.637468 4.476458 3.321544 3.299258 3.006025 11 C 2.814180 3.321552 2.254994 3.287051 3.559630 12 C 2.794934 3.299190 3.286998 2.200000 2.530303 13 H 2.867749 3.005870 3.559528 2.530219 3.201779 14 H 3.570601 4.121084 4.149078 2.605985 2.672988 15 H 2.844514 2.988076 2.532381 3.531818 4.079146 16 H 3.566610 4.123536 2.635294 4.136643 4.242911 6 7 8 9 10 6 H 0.000000 7 H 3.757968 0.000000 8 H 4.259178 1.813706 0.000000 9 C 3.570714 2.844525 3.566598 0.000000 10 H 4.121193 2.988044 4.123501 1.075997 0.000000 11 C 4.149125 2.532335 2.635246 1.370505 2.105575 12 C 2.606038 3.531784 4.136550 1.391059 2.119691 13 H 2.672924 4.079074 4.242761 2.133603 3.061217 14 H 2.770167 4.230890 5.082126 2.138185 2.440207 15 H 4.230895 3.165715 2.652325 2.123914 3.056630 16 H 5.082207 2.652318 2.775182 2.127435 2.434260 11 12 13 14 15 11 C 0.000000 12 C 2.417351 0.000000 13 H 2.705369 1.073265 0.000000 14 H 3.379685 1.074265 1.810041 0.000000 15 H 1.072279 2.703620 2.550134 3.757892 0.000000 16 H 1.073886 3.387585 3.763853 4.259225 1.813708 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 1.445560 -0.005137 -0.308425 2 1 0 1.805867 -0.001315 -1.322300 3 6 0 1.098629 -1.206307 0.252914 4 6 0 1.070567 1.210902 0.253404 5 1 0 0.915519 1.275799 1.313422 6 1 0 1.368258 2.129657 -0.217033 7 1 0 0.897188 -1.274333 1.303908 8 1 0 1.369085 -2.129514 -0.224329 9 6 0 -1.445610 -0.004830 0.308427 10 1 0 -1.805880 -0.000955 1.322311 11 6 0 -1.098902 -1.206070 -0.252911 12 6 0 -1.070263 1.211112 -0.253396 13 1 0 -0.915103 1.275985 -1.313403 14 1 0 -1.367697 2.129978 0.216989 15 1 0 -0.897529 -1.274071 -1.303915 16 1 0 -1.369599 -2.129241 0.224277 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5561870 3.6086193 2.3073598 ********************************************************************** 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 -- -11.17234 -11.17163 -11.16805 -11.16730 -11.15343 Alpha occ. eigenvalues -- -11.15341 -1.08811 -1.04040 -0.93823 -0.88042 Alpha occ. eigenvalues -- -0.75735 -0.74717 -0.65290 -0.63763 -0.60287 Alpha occ. eigenvalues -- -0.57970 -0.52971 -0.51392 -0.50335 -0.49522 Alpha occ. eigenvalues -- -0.47893 -0.30606 -0.29636 Alpha virt. eigenvalues -- 0.15211 0.17236 0.28204 0.28799 0.31378 Alpha virt. eigenvalues -- 0.31706 0.32698 0.32967 0.37668 0.38202 Alpha virt. eigenvalues -- 0.38730 0.38772 0.41704 0.53975 0.54007 Alpha virt. eigenvalues -- 0.58359 0.58792 0.87327 0.87885 0.88724 Alpha virt. eigenvalues -- 0.93187 0.98325 0.99975 1.05851 1.07057 Alpha virt. eigenvalues -- 1.07139 1.08137 1.11414 1.13395 1.17899 Alpha virt. eigenvalues -- 1.23940 1.30039 1.30440 1.31690 1.33991 Alpha virt. eigenvalues -- 1.34798 1.38076 1.40335 1.40923 1.43305 Alpha virt. eigenvalues -- 1.46184 1.51339 1.60670 1.64259 1.66061 Alpha virt. eigenvalues -- 1.75643 1.85346 1.96769 2.22385 2.25768 Alpha virt. eigenvalues -- 2.64382 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269478 0.405609 0.458253 0.423853 -0.051642 -0.045803 2 H 0.405609 0.463536 -0.041135 -0.040267 0.002168 -0.002101 3 C 0.458253 -0.041135 5.295781 -0.104931 0.000711 0.003057 4 C 0.423853 -0.040267 -0.104931 5.296067 0.395760 0.389073 5 H -0.051642 0.002168 0.000711 0.395760 0.471298 -0.023701 6 H -0.045803 -0.002101 0.003057 0.389073 -0.023701 0.472444 7 H -0.052058 0.002198 0.398364 0.000448 0.001805 -0.000012 8 H -0.046826 -0.002116 0.390750 0.002979 -0.000014 -0.000057 9 C -0.036213 0.000025 -0.032129 -0.035605 -0.003187 0.000493 10 H 0.000025 0.000003 0.000063 0.000193 0.000241 -0.000007 11 C -0.032129 0.000062 0.072914 -0.016293 0.000307 0.000121 12 C -0.035613 0.000193 -0.016296 0.120172 -0.011547 -0.007288 13 H -0.003189 0.000241 0.000307 -0.011551 0.000485 -0.000187 14 H 0.000493 -0.000007 0.000121 -0.007289 -0.000187 0.000000 15 H -0.003593 0.000255 -0.010000 0.000289 0.000003 -0.000005 16 H 0.000426 -0.000006 -0.004881 0.000104 -0.000004 0.000000 7 8 9 10 11 12 1 C -0.052058 -0.046826 -0.036213 0.000025 -0.032129 -0.035613 2 H 0.002198 -0.002116 0.000025 0.000003 0.000062 0.000193 3 C 0.398364 0.390750 -0.032129 0.000063 0.072914 -0.016296 4 C 0.000448 0.002979 -0.035605 0.000193 -0.016293 0.120172 5 H 0.001805 -0.000014 -0.003187 0.000241 0.000307 -0.011547 6 H -0.000012 -0.000057 0.000493 -0.000007 0.000121 -0.007288 7 H 0.467123 -0.023419 -0.003593 0.000255 -0.010001 0.000289 8 H -0.023419 0.469506 0.000426 -0.000006 -0.004880 0.000104 9 C -0.003593 0.000426 5.269467 0.405608 0.458245 0.423871 10 H 0.000255 -0.000006 0.405608 0.463538 -0.041138 -0.040264 11 C -0.010001 -0.004880 0.458245 -0.041138 5.295790 -0.104939 12 C 0.000289 0.000104 0.423871 -0.040264 -0.104939 5.296051 13 H 0.000003 -0.000004 -0.051638 0.002168 0.000710 0.395757 14 H -0.000005 0.000000 -0.045796 -0.002101 0.003057 0.389070 15 H 0.000465 -0.000227 -0.052065 0.002199 0.398363 0.000447 16 H -0.000227 -0.000050 -0.046823 -0.002117 0.390749 0.002979 13 14 15 16 1 C -0.003189 0.000493 -0.003593 0.000426 2 H 0.000241 -0.000007 0.000255 -0.000006 3 C 0.000307 0.000121 -0.010000 -0.004881 4 C -0.011551 -0.007289 0.000289 0.000104 5 H 0.000485 -0.000187 0.000003 -0.000004 6 H -0.000187 0.000000 -0.000005 0.000000 7 H 0.000003 -0.000005 0.000465 -0.000227 8 H -0.000004 0.000000 -0.000227 -0.000050 9 C -0.051638 -0.045796 -0.052065 -0.046823 10 H 0.002168 -0.002101 0.002199 -0.002117 11 C 0.000710 0.003057 0.398363 0.390749 12 C 0.395757 0.389070 0.000447 0.002979 13 H 0.471304 -0.023705 0.001806 -0.000014 14 H -0.023705 0.472442 -0.000012 -0.000057 15 H 0.001806 -0.000012 0.467132 -0.023419 16 H -0.000014 -0.000057 -0.023419 0.469506 Mulliken charges: 1 1 C -0.251073 2 H 0.211342 3 C -0.410949 4 C -0.413001 5 H 0.217507 6 H 0.213973 7 H 0.218364 8 H 0.213836 9 C -0.251088 10 H 0.211339 11 C -0.410938 12 C -0.412988 13 H 0.217506 14 H 0.213975 15 H 0.218361 16 H 0.213834 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039731 3 C 0.021251 4 C 0.018478 9 C -0.039749 11 C 0.021257 12 C 0.018493 Electronic spatial extent (au): = 598.9104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0015 Z= 0.0000 Tot= 0.0015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9011 YY= -35.6319 ZZ= -36.5801 XY= 0.0013 XZ= -1.8972 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1967 YY= 3.0725 ZZ= 2.1242 XY= 0.0013 XZ= -1.8972 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0011 YYY= -0.4459 ZZZ= 0.0002 XYY= -0.0002 XXY= 0.4827 XXZ= -0.0001 XZZ= 0.0003 YZZ= -0.0378 YYZ= -0.0001 XYZ= 0.1089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -448.1571 YYYY= -307.9217 ZZZZ= -87.1690 XXXY= 0.0095 XXXZ= -13.6822 YYYX= 0.0030 YYYZ= 0.0009 ZZZX= -2.6019 ZZZY= 0.0001 XXYY= -117.2531 XXZZ= -79.6446 YYZZ= -68.7846 XXYZ= 0.0007 YYXZ= -4.1490 ZZXY= 0.0008 N-N= 2.270800659643D+02 E-N=-9.924204425593D+02 KE= 2.311005978874D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RHF|3-21G|C6H10|JS4211|28-Nov-2013 |0||# opt=(modredundant,noeigen) rhf/3-21g geom=connectivity||JS_CHAIR _ts_bond_opt||0,1|C,1.5339728322,-0.0699293323,-0.2423620083|H,1.92156 63465,-0.1955861109,-1.2382332173|C,1.1443204894,-1.1875125942,0.44861 55226|C,1.172119129,1.2121684922,0.1580242095|H,0.9899940687,1.4075572 88,1.1975165235|H,1.5035775631,2.0613961434,-0.4102978795|H,0.91300429 63,-1.1242256051,1.4937394158|H,1.4061819308,-2.1667103782,0.093906967 1|C,-1.3720465445,0.0617234056,0.2840327941|H,-1.7594248265,0.19502011 51,1.2789894712|C,-1.0381303939,-1.2050703364,-0.118481848|C,-0.953641 2908,1.1933502941,-0.4083572791|H,-0.7684062091,1.1267572347,-1.463417 3068|H,-1.2423790137,2.1679429601,-0.0607308806|H,-0.8100264651,-1.403 3638211,-1.1472827845|H,-1.3428969724,-2.058396855,0.4578702504||Versi on=EM64W-G09RevD.01|State=1-A|HF=-231.6143343|RMSD=3.468e-009|RMSF=4.2 53e-003|Dipole=0.0000325,-0.0006059,0.0000577|Quadrupole=-3.7800604,2. 278359,1.5017013,-0.046677,-1.5609322,-0.0582499|PG=C01 [X(C6H10)]||@ NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY -- ALFRED E. SMITH 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 Thu Nov 28 14:42:24 2013.