Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3700. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\chair transition stat e opt2.chk Default route: MaxDisk=10GB --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 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=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.70997 -0.28533 -0.01774 H 1.69532 -0.64054 -0.05393 C 3.34474 -0.0118 -1.22203 H 2.84508 -0.1482 -2.16087 H 4.35732 0.34525 -1.24724 C 3.28967 -0.08559 1.23003 H 4.30918 0.22063 1.32747 H 2.76482 -0.35597 2.13217 C 3.48872 2.23576 0.00301 H 4.54113 2.45774 0.01481 C 2.8472 2.06945 1.2232 H 3.37814 2.15818 2.15051 H 1.79778 1.84655 1.27277 C 2.86101 2.13434 -1.23141 H 1.81227 1.91468 -1.30447 H 3.40228 2.27178 -2.14672 Add virtual bond connecting atoms C11 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms H12 and H7 Dist= 4.35D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and H5 Dist= 4.41D+00. Add virtual bond connecting atoms H16 and H5 Dist= 4.40D+00. The following ModRedundant input section has been read: B 6 11 F B 3 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 estimate D2E/DX2 ! ! R2 R(1,3) 1.3885 estimate D2E/DX2 ! ! R3 R(1,6) 1.3903 estimate D2E/DX2 ! ! R4 R(3,4) 1.0722 estimate D2E/DX2 ! ! R5 R(3,5) 1.074 estimate D2E/DX2 ! ! R6 R(3,14) 2.2 Frozen ! ! R7 R(5,14) 2.3324 estimate D2E/DX2 ! ! R8 R(5,16) 2.3308 estimate D2E/DX2 ! ! R9 R(6,7) 1.069 estimate D2E/DX2 ! ! R10 R(6,8) 1.0782 estimate D2E/DX2 ! ! R11 R(6,11) 2.2 Frozen ! ! R12 R(7,12) 2.3018 estimate D2E/DX2 ! ! R13 R(9,10) 1.0756 estimate D2E/DX2 ! ! R14 R(9,11) 1.3885 estimate D2E/DX2 ! ! R15 R(9,14) 1.3886 estimate D2E/DX2 ! ! R16 R(11,12) 1.0722 estimate D2E/DX2 ! ! R17 R(11,13) 1.074 estimate D2E/DX2 ! ! R18 R(14,15) 1.074 estimate D2E/DX2 ! ! R19 R(14,16) 1.0722 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.8465 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.0965 estimate D2E/DX2 ! ! A3 A(3,1,6) 124.0201 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.42 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.122 estimate D2E/DX2 ! ! A6 A(1,3,14) 95.4715 estimate D2E/DX2 ! ! A7 A(4,3,5) 117.4581 estimate D2E/DX2 ! ! A8 A(4,3,14) 91.0256 estimate D2E/DX2 ! ! A9 A(3,5,16) 84.1183 estimate D2E/DX2 ! ! A10 A(1,6,7) 121.3755 estimate D2E/DX2 ! ! A11 A(1,6,8) 120.7946 estimate D2E/DX2 ! ! A12 A(1,6,11) 93.1007 estimate D2E/DX2 ! ! A13 A(7,6,8) 117.3774 estimate D2E/DX2 ! ! A14 A(7,6,11) 84.9221 estimate D2E/DX2 ! ! A15 A(8,6,11) 98.6474 estimate D2E/DX2 ! ! A16 A(6,7,12) 83.5666 estimate D2E/DX2 ! ! A17 A(10,9,11) 117.8465 estimate D2E/DX2 ! ! A18 A(10,9,14) 117.8482 estimate D2E/DX2 ! ! A19 A(11,9,14) 124.3053 estimate D2E/DX2 ! ! A20 A(6,11,9) 91.5547 estimate D2E/DX2 ! ! A21 A(6,11,12) 88.7844 estimate D2E/DX2 ! ! A22 A(6,11,13) 89.6029 estimate D2E/DX2 ! ! A23 A(9,11,12) 121.42 estimate D2E/DX2 ! ! A24 A(9,11,13) 121.122 estimate D2E/DX2 ! ! A25 A(12,11,13) 117.4581 estimate D2E/DX2 ! ! A26 A(7,12,11) 79.7114 estimate D2E/DX2 ! ! A27 A(3,14,9) 88.1696 estimate D2E/DX2 ! ! A28 A(3,14,15) 90.8868 estimate D2E/DX2 ! ! A29 A(3,14,16) 91.013 estimate D2E/DX2 ! ! A30 A(5,14,9) 76.8233 estimate D2E/DX2 ! ! A31 A(5,14,15) 117.9762 estimate D2E/DX2 ! ! A32 A(9,14,15) 121.1209 estimate D2E/DX2 ! ! A33 A(9,14,16) 121.4215 estimate D2E/DX2 ! ! A34 A(15,14,16) 117.4576 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,3,14) 94.5647 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -177.7433 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 2.2567 estimate D2E/DX2 ! ! D6 D(6,1,3,14) -83.1786 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 177.0046 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 4.9256 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -97.0546 estimate D2E/DX2 ! ! D10 D(3,1,6,7) -5.2573 estimate D2E/DX2 ! ! D11 D(3,1,6,8) -177.3363 estimate D2E/DX2 ! ! D12 D(3,1,6,11) 80.6835 estimate D2E/DX2 ! ! D13 D(1,3,5,16) -115.2444 estimate D2E/DX2 ! ! D14 D(4,3,5,16) 64.7556 estimate D2E/DX2 ! ! D15 D(1,3,14,9) 56.6525 estimate D2E/DX2 ! ! D16 D(1,3,14,15) -64.4571 estimate D2E/DX2 ! ! D17 D(1,3,14,16) 178.0594 estimate D2E/DX2 ! ! D18 D(4,3,14,9) 178.3538 estimate D2E/DX2 ! ! D19 D(4,3,14,15) 57.2442 estimate D2E/DX2 ! ! D20 D(4,3,14,16) -60.2393 estimate D2E/DX2 ! ! D21 D(3,5,14,16) -120.1429 estimate D2E/DX2 ! ! D22 D(1,6,7,12) 113.0028 estimate D2E/DX2 ! ! D23 D(8,6,7,12) -74.6581 estimate D2E/DX2 ! ! D24 D(11,6,7,12) 22.4632 estimate D2E/DX2 ! ! D25 D(1,6,11,9) -54.4534 estimate D2E/DX2 ! ! D26 D(1,6,11,12) -175.8555 estimate D2E/DX2 ! ! D27 D(1,6,11,13) 66.6695 estimate D2E/DX2 ! ! D28 D(7,6,11,9) 66.7883 estimate D2E/DX2 ! ! D29 D(7,6,11,12) -54.6138 estimate D2E/DX2 ! ! D30 D(7,6,11,13) -172.0888 estimate D2E/DX2 ! ! D31 D(8,6,11,9) -176.2461 estimate D2E/DX2 ! ! D32 D(8,6,11,12) 62.3519 estimate D2E/DX2 ! ! D33 D(8,6,11,13) -55.1231 estimate D2E/DX2 ! ! D34 D(6,7,12,11) -52.5283 estimate D2E/DX2 ! ! D35 D(10,9,11,6) -89.5251 estimate D2E/DX2 ! ! D36 D(10,9,11,12) 0.0 estimate D2E/DX2 ! ! D37 D(10,9,11,13) 180.0 estimate D2E/DX2 ! ! D38 D(14,9,11,6) 90.4749 estimate D2E/DX2 ! ! D39 D(14,9,11,12) 180.0 estimate D2E/DX2 ! ! D40 D(14,9,11,13) 0.0 estimate D2E/DX2 ! ! D41 D(10,9,14,3) 90.069 estimate D2E/DX2 ! ! D42 D(10,9,14,5) 65.0744 estimate D2E/DX2 ! ! D43 D(10,9,14,15) 180.0 estimate D2E/DX2 ! ! D44 D(10,9,14,16) 0.0 estimate D2E/DX2 ! ! D45 D(11,9,14,3) -89.931 estimate D2E/DX2 ! ! D46 D(11,9,14,5) -114.9256 estimate D2E/DX2 ! ! D47 D(11,9,14,15) 0.0 estimate D2E/DX2 ! ! D48 D(11,9,14,16) 180.0 estimate D2E/DX2 ! ! D49 D(6,11,12,7) 22.5374 estimate D2E/DX2 ! ! D50 D(9,11,12,7) -68.542 estimate D2E/DX2 ! ! D51 D(13,11,12,7) 111.458 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.709975 -0.285334 -0.017743 2 1 0 1.695323 -0.640540 -0.053928 3 6 0 3.344745 -0.011798 -1.222031 4 1 0 2.845080 -0.148197 -2.160865 5 1 0 4.357320 0.345247 -1.247242 6 6 0 3.289668 -0.085586 1.230029 7 1 0 4.309181 0.220634 1.327472 8 1 0 2.764821 -0.355973 2.132166 9 6 0 3.488718 2.235755 0.003007 10 1 0 4.541135 2.457743 0.014812 11 6 0 2.847202 2.069450 1.223197 12 1 0 3.378136 2.158177 2.150514 13 1 0 1.797782 1.846545 1.272770 14 6 0 2.861007 2.134340 -1.231407 15 1 0 1.812266 1.914676 -1.304465 16 1 0 3.402278 2.271775 -2.146722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075639 0.000000 3 C 1.388547 2.116689 0.000000 4 H 2.151751 2.450210 1.072232 0.000000 5 H 2.150127 3.079286 1.073977 1.834412 0.000000 6 C 1.390280 2.120956 2.453787 3.420488 2.731734 7 H 2.150131 3.079308 2.735712 3.801069 2.578176 8 H 2.151768 2.450267 3.421315 4.298805 3.801073 9 C 2.638704 3.390071 2.563775 3.283267 2.427264 10 H 3.298284 4.207461 3.009944 3.794878 2.467631 11 C 2.665289 3.209660 3.249350 4.045966 3.369925 12 H 3.334445 3.940082 4.010482 4.918486 3.973696 13 H 2.653757 2.820677 3.474272 4.106785 3.893018 14 C 2.711201 3.231910 2.200000 2.464574 2.332394 15 H 2.702143 2.847218 2.463044 2.460807 2.990599 16 H 3.398623 3.971784 2.464360 2.483332 2.330811 6 7 8 9 10 6 C 0.000000 7 H 1.068958 0.000000 8 H 1.078158 1.834409 0.000000 9 C 2.633216 2.547171 3.431384 0.000000 10 H 3.084062 2.604138 3.944043 1.075639 0.000000 11 C 2.200000 2.359316 2.591464 1.388547 2.116689 12 H 2.426848 2.301807 2.587942 2.151751 2.450210 13 H 2.441450 2.992274 2.554370 2.150127 3.079286 14 C 3.342228 3.508182 4.186231 1.388555 2.116715 15 H 3.550693 4.003929 4.227722 2.150131 3.079308 16 H 4.119743 4.135175 5.061649 2.151768 2.450267 11 12 13 14 15 11 C 0.000000 12 H 1.072232 0.000000 13 H 1.073977 1.834412 0.000000 14 C 2.455500 3.421313 2.735723 0.000000 15 H 2.735712 3.801069 2.578176 1.073986 0.000000 16 H 3.421315 4.298805 3.801073 1.072224 1.834409 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 0.817408 -1.020481 0.332325 2 1 0 1.044621 -1.341613 1.333448 3 6 0 -0.307369 -1.555952 -0.281035 4 1 0 -0.933110 -2.266867 0.221687 5 1 0 -0.583229 -1.272281 -1.279463 6 6 0 1.639951 -0.063269 -0.250810 7 1 0 1.490988 0.258799 -1.259152 8 1 0 2.525400 0.286031 0.255545 9 6 0 -0.783209 0.962251 -0.352917 10 1 0 -0.946269 1.165693 -1.396479 11 6 0 0.286330 1.590642 0.271001 12 1 0 0.932326 2.258081 -0.264624 13 1 0 0.497413 1.425385 1.310982 14 6 0 -1.656087 0.088515 0.281713 15 1 0 -1.542045 -0.151789 1.322239 16 1 0 -2.468229 -0.371672 -0.245846 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4391809 4.0360304 2.4662122 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9077075853 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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=4724615. 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) = -231.578491621 A.U. after 14 cycles NFock= 14 Conv=0.15D-08 -V/T= 2.0018 ********************************************************************** 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 -- -11.17376 -11.17230 -11.16897 -11.16818 -11.15724 Alpha occ. eigenvalues -- -11.15208 -1.09763 -1.02743 -0.95194 -0.87186 Alpha occ. eigenvalues -- -0.76230 -0.75488 -0.65413 -0.63801 -0.61574 Alpha occ. eigenvalues -- -0.58111 -0.54027 -0.51731 -0.50316 -0.49888 Alpha occ. eigenvalues -- -0.48211 -0.29421 -0.28081 Alpha virt. eigenvalues -- 0.13744 0.18767 0.26816 0.27918 0.28567 Alpha virt. eigenvalues -- 0.29556 0.33103 0.34363 0.37027 0.37361 Alpha virt. eigenvalues -- 0.38371 0.39257 0.42396 0.52891 0.55661 Alpha virt. eigenvalues -- 0.57704 0.60662 0.89095 0.89317 0.91374 Alpha virt. eigenvalues -- 0.94189 0.96679 1.00393 1.03905 1.05427 Alpha virt. eigenvalues -- 1.06169 1.08723 1.11473 1.16206 1.18317 Alpha virt. eigenvalues -- 1.22507 1.29195 1.30796 1.32252 1.34666 Alpha virt. eigenvalues -- 1.35770 1.37400 1.41262 1.42645 1.42836 Alpha virt. eigenvalues -- 1.48569 1.56382 1.61229 1.63656 1.72915 Alpha virt. eigenvalues -- 1.78202 1.83330 2.13474 2.17490 2.26560 Alpha virt. eigenvalues -- 2.73526 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.311874 0.405695 0.459215 -0.045569 -0.050282 0.450086 2 H 0.405695 0.454594 -0.038612 -0.001320 0.001847 -0.038230 3 C 0.459215 -0.038612 5.366153 0.391283 0.402521 -0.094777 4 H -0.045569 -0.001320 0.391283 0.454384 -0.020814 0.002395 5 H -0.050282 0.001847 0.402521 -0.020814 0.464218 0.001825 6 C 0.450086 -0.038230 -0.094777 0.002395 0.001825 5.346806 7 H -0.049731 0.001798 0.001954 0.000006 0.001340 0.400941 8 H -0.045542 -0.001427 0.002398 -0.000045 0.000003 0.391348 9 C -0.086430 0.000481 -0.063921 0.000932 -0.008883 -0.052422 10 H 0.000866 0.000004 0.000011 -0.000002 0.000816 0.000247 11 C -0.051648 0.000476 -0.017479 0.000100 0.000570 0.056297 12 H 0.000784 -0.000010 0.000137 0.000000 -0.000008 -0.007859 13 H -0.003125 0.000388 0.000514 0.000000 0.000016 -0.011539 14 C -0.045240 0.000328 0.045201 -0.004954 -0.019439 -0.012747 15 H -0.002275 0.000432 -0.010613 -0.000602 0.001060 0.000361 16 H 0.000873 -0.000007 -0.006944 -0.000667 -0.000641 0.000067 7 8 9 10 11 12 1 C -0.049731 -0.045542 -0.086430 0.000866 -0.051648 0.000784 2 H 0.001798 -0.001427 0.000481 0.000004 0.000476 -0.000010 3 C 0.001954 0.002398 -0.063921 0.000011 -0.017479 0.000137 4 H 0.000006 -0.000045 0.000932 -0.000002 0.000100 0.000000 5 H 0.001340 0.000003 -0.008883 0.000816 0.000570 -0.000008 6 C 0.400941 0.391348 -0.052422 0.000247 0.056297 -0.007859 7 H 0.459170 -0.020678 -0.006213 0.000735 -0.017736 -0.001006 8 H -0.020678 0.455904 0.000914 -0.000006 -0.003904 -0.000451 9 C -0.006213 0.000914 5.349928 0.403957 0.454875 -0.047391 10 H 0.000735 -0.000006 0.403957 0.454445 -0.038415 -0.001288 11 C -0.017736 -0.003904 0.454875 -0.038415 5.347172 0.393051 12 H -0.001006 -0.000451 -0.047391 -0.001288 0.393051 0.456965 13 H 0.000995 -0.000410 -0.050517 0.001849 0.398846 -0.020191 14 C 0.000381 0.000045 0.456770 -0.039441 -0.092846 0.002371 15 H 0.000012 0.000000 -0.049727 0.001839 0.001576 0.000005 16 H -0.000004 0.000000 -0.047308 -0.001233 0.002357 -0.000046 13 14 15 16 1 C -0.003125 -0.045240 -0.002275 0.000873 2 H 0.000388 0.000328 0.000432 -0.000007 3 C 0.000514 0.045201 -0.010613 -0.006944 4 H 0.000000 -0.004954 -0.000602 -0.000667 5 H 0.000016 -0.019439 0.001060 -0.000641 6 C -0.011539 -0.012747 0.000361 0.000067 7 H 0.000995 0.000381 0.000012 -0.000004 8 H -0.000410 0.000045 0.000000 0.000000 9 C -0.050517 0.456770 -0.049727 -0.047308 10 H 0.001849 -0.039441 0.001839 -0.001233 11 C 0.398846 -0.092846 0.001576 0.002357 12 H -0.020191 0.002371 0.000005 -0.000046 13 H 0.454496 0.001563 0.001385 0.000006 14 C 0.001563 5.345589 0.397165 0.391887 15 H 0.001385 0.397165 0.451870 -0.020371 16 H 0.000006 0.391887 -0.020371 0.456013 Mulliken charges: 1 1 C -0.249548 2 H 0.213563 3 C -0.437041 4 H 0.224874 5 H 0.225851 6 C -0.432799 7 H 0.228037 8 H 0.221850 9 C -0.255043 10 H 0.215618 11 C -0.433290 12 H 0.224936 13 H 0.225724 14 C -0.426633 15 H 0.227884 16 H 0.226017 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035985 3 C 0.013684 6 C 0.017088 9 C -0.039425 11 C 0.017370 14 C 0.027269 Electronic spatial extent (au): = 571.7005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0472 Y= -0.0109 Z= 0.0146 Tot= 0.0506 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9014 YY= -42.6252 ZZ= -36.5736 XY= 5.4797 XZ= 1.4656 YZ= -2.1680 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4653 YY= -3.2585 ZZ= 2.7932 XY= 5.4797 XZ= 1.4656 YZ= -2.1680 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8824 YYY= -0.4743 ZZZ= 0.2801 XYY= 0.2115 XXY= -0.6735 XXZ= 0.3812 XZZ= -0.3348 YZZ= 0.4973 YYZ= 0.7787 XYZ= -0.5428 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -347.2356 YYYY= -359.4001 ZZZZ= -90.6175 XXXY= 22.7410 XXXZ= 9.8314 YYYX= 23.8928 YYYZ= -12.1119 ZZZX= 2.8696 ZZZY= -4.4544 XXYY= -120.2735 XXZZ= -73.1233 YYZZ= -72.0674 XXYZ= -3.2747 YYXZ= 1.3498 ZZXY= 2.5566 N-N= 2.309077075853D+02 E-N=-1.000001376156D+03 KE= 2.311576023314D+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 0.020831218 -0.050126309 -0.004024001 2 1 -0.000052310 0.000368505 0.000447886 3 6 -0.018741648 0.027616490 0.017128490 4 1 0.003597055 -0.009996907 -0.000353316 5 1 0.002722708 -0.020873703 -0.002640887 6 6 -0.020073931 0.023756276 -0.016588666 7 1 0.005032687 -0.016215427 0.000470140 8 1 0.003717232 -0.001657937 -0.003529046 9 6 -0.021762040 0.069547321 0.002055498 10 1 0.000480495 -0.000879190 -0.000141011 11 6 0.014680354 -0.036002797 -0.016697830 12 1 -0.002784020 0.011143126 -0.000072470 13 1 -0.000474854 0.014903371 0.000938626 14 6 0.015465665 -0.034273360 0.022449893 15 1 -0.000401441 0.013684003 0.000008272 16 1 -0.002237170 0.009006538 0.000548423 ------------------------------------------------------------------- Cartesian Forces: Max 0.069547321 RMS 0.018340849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019460094 RMS 0.006223959 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01217 0.02156 0.02231 0.02240 0.02767 Eigenvalues --- 0.03365 0.03423 0.03758 0.04107 0.04499 Eigenvalues --- 0.04733 0.05171 0.06290 0.07160 0.07964 Eigenvalues --- 0.08054 0.08097 0.08785 0.08904 0.09792 Eigenvalues --- 0.11660 0.12149 0.13015 0.15990 0.16000 Eigenvalues --- 0.18986 0.32421 0.32964 0.34230 0.34949 Eigenvalues --- 0.36218 0.36526 0.36526 0.36731 0.36732 Eigenvalues --- 0.36949 0.40242 0.44053 0.47402 0.47558 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.35888760D-02 EMin= 1.21727509D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04723161 RMS(Int)= 0.00333721 Iteration 2 RMS(Cart)= 0.00226459 RMS(Int)= 0.00191091 Iteration 3 RMS(Cart)= 0.00000981 RMS(Int)= 0.00191089 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00191089 Iteration 1 RMS(Cart)= 0.00011053 RMS(Int)= 0.00006263 Iteration 2 RMS(Cart)= 0.00003297 RMS(Int)= 0.00006909 Iteration 3 RMS(Cart)= 0.00001186 RMS(Int)= 0.00007456 Iteration 4 RMS(Cart)= 0.00000509 RMS(Int)= 0.00007735 Iteration 5 RMS(Cart)= 0.00000239 RMS(Int)= 0.00007872 Iteration 6 RMS(Cart)= 0.00000116 RMS(Int)= 0.00007940 Iteration 7 RMS(Cart)= 0.00000057 RMS(Int)= 0.00007973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 -0.00009 0.00000 -0.00022 -0.00022 2.03244 R2 2.62397 -0.01629 0.00000 -0.03230 -0.03230 2.59168 R3 2.62725 -0.01305 0.00000 -0.02650 -0.02679 2.60046 R4 2.02622 -0.00010 0.00000 -0.00024 -0.00024 2.02599 R5 2.02952 -0.00279 0.00000 -0.01155 -0.01162 2.01791 R6 4.15740 0.01256 0.00000 0.00000 0.00000 4.15740 R7 4.40759 0.00487 0.00000 0.05363 0.05241 4.46000 R8 4.40460 0.00563 0.00000 0.10039 0.10075 4.50535 R9 2.02004 0.00082 0.00000 0.00063 0.00081 2.02085 R10 2.03742 -0.00435 0.00000 -0.01098 -0.01098 2.02644 R11 4.15740 0.01263 0.00000 0.00000 0.00000 4.15739 R12 4.34979 0.00900 0.00000 0.09010 0.08961 4.43939 R13 2.03266 0.00029 0.00000 0.00072 0.00072 2.03338 R14 2.62397 -0.01928 0.00000 -0.03736 -0.03734 2.58664 R15 2.62399 -0.01946 0.00000 -0.03765 -0.03738 2.58661 R16 2.02622 -0.00292 0.00000 -0.00595 -0.00618 2.02005 R17 2.02952 -0.00259 0.00000 -0.00645 -0.00645 2.02307 R18 2.02954 -0.00241 0.00000 -0.00600 -0.00600 2.02353 R19 2.02621 -0.00084 0.00000 -0.00225 -0.00304 2.02317 A1 2.05681 0.00275 0.00000 0.01448 0.01443 2.07124 A2 2.06117 0.00182 0.00000 0.00998 0.00990 2.07107 A3 2.16456 -0.00487 0.00000 -0.02849 -0.03470 2.12986 A4 2.11918 -0.00226 0.00000 -0.00859 -0.01258 2.10660 A5 2.11398 0.00252 0.00000 0.01568 0.01116 2.12513 A6 1.66629 0.00311 0.00000 0.05210 0.05349 1.71978 A7 2.05003 -0.00025 0.00000 -0.00709 -0.01104 2.03899 A8 1.58870 0.00764 0.00000 0.06350 0.06304 1.65174 A9 1.46814 0.00390 0.00000 -0.01872 -0.01888 1.44926 A10 2.11840 0.00283 0.00000 0.01162 0.00705 2.12545 A11 2.10826 -0.00268 0.00000 -0.01230 -0.01422 2.09404 A12 1.62491 0.00821 0.00000 0.08132 0.08190 1.70682 A13 2.04862 -0.00108 0.00000 -0.01511 -0.01661 2.03201 A14 1.48217 -0.00275 0.00000 0.01806 0.01809 1.50026 A15 1.72172 0.00154 0.00000 0.01676 0.01616 1.73788 A16 1.45851 0.00311 0.00000 -0.01014 -0.01049 1.44802 A17 2.05681 0.00216 0.00000 0.01528 0.01465 2.07146 A18 2.05684 0.00192 0.00000 0.01402 0.01336 2.07020 A19 2.16954 -0.00408 0.00000 -0.02930 -0.03661 2.13293 A20 1.59793 0.00323 0.00000 0.06292 0.06519 1.66312 A21 1.54958 0.00228 0.00000 0.03508 0.03492 1.58450 A22 1.56387 0.00245 0.00000 0.03681 0.03603 1.59990 A23 2.11918 -0.00264 0.00000 -0.01570 -0.01828 2.10090 A24 2.11398 0.00223 0.00000 0.01186 0.00640 2.12038 A25 2.05003 0.00042 0.00000 0.00384 0.00107 2.05110 A26 1.39123 -0.00042 0.00000 -0.02304 -0.02282 1.36841 A27 1.53885 0.00876 0.00000 0.08692 0.08904 1.62789 A28 1.58627 0.00191 0.00000 0.02674 0.02555 1.61182 A29 1.58848 0.00035 0.00000 0.02866 0.02921 1.61769 A30 1.34082 0.00790 0.00000 0.07609 0.07912 1.41994 A31 2.05907 0.00043 0.00000 0.01935 0.01808 2.07715 A32 2.11396 0.00234 0.00000 0.01504 0.00934 2.12330 A33 2.11920 -0.00219 0.00000 -0.02036 -0.02428 2.09492 A34 2.05002 -0.00015 0.00000 0.00532 0.00278 2.05280 D1 0.00000 -0.00643 0.00000 -0.09790 -0.09801 -0.09801 D2 3.14159 0.00290 0.00000 0.07553 0.07638 -3.06522 D3 1.65047 0.00419 0.00000 0.00816 0.00758 1.65804 D4 -3.10221 0.00284 0.00000 0.02492 0.02374 -3.07846 D5 0.03939 0.01217 0.00000 0.19836 0.19813 0.23752 D6 -1.45174 0.01346 0.00000 0.13098 0.12933 -1.32241 D7 3.08931 -0.00287 0.00000 -0.07006 -0.07058 3.01873 D8 0.08597 0.00535 0.00000 0.06862 0.06853 0.15450 D9 -1.69392 -0.00107 0.00000 0.00062 0.00138 -1.69254 D10 -0.09176 -0.01214 0.00000 -0.19307 -0.19223 -0.28398 D11 -3.09510 -0.00392 0.00000 -0.05440 -0.05312 3.13496 D12 1.40819 -0.01034 0.00000 -0.12239 -0.12026 1.28793 D13 -2.01139 -0.00064 0.00000 -0.06610 -0.06877 -2.08016 D14 1.13020 0.00833 0.00000 0.10069 0.09920 1.22940 D15 0.98877 0.00359 0.00000 0.02589 0.02304 1.01181 D16 -1.12499 0.00131 0.00000 0.01170 0.00921 -1.11578 D17 3.10772 0.00140 0.00000 0.00486 0.00369 3.11141 D18 3.11286 0.00250 0.00000 0.02927 0.02848 3.14135 D19 0.99910 0.00023 0.00000 0.01507 0.01466 1.01376 D20 -1.05137 0.00031 0.00000 0.00823 0.00914 -1.04223 D21 -2.09689 -0.00117 0.00000 -0.02072 -0.02023 -2.11712 D22 1.97227 0.00574 0.00000 0.09383 0.09526 2.06753 D23 -1.30303 -0.00235 0.00000 -0.04017 -0.03909 -1.34211 D24 0.39206 -0.00200 0.00000 -0.01169 -0.01173 0.38032 D25 -0.95039 -0.00343 0.00000 -0.01246 -0.00983 -0.96022 D26 -3.06926 -0.00080 0.00000 0.00311 0.00410 -3.06516 D27 1.16360 -0.00111 0.00000 0.00094 0.00261 1.16621 D28 1.16568 -0.00119 0.00000 -0.00640 -0.00448 1.16120 D29 -0.95319 0.00143 0.00000 0.00917 0.00945 -0.94374 D30 -3.00352 0.00113 0.00000 0.00700 0.00796 -2.99556 D31 -3.07607 -0.00267 0.00000 -0.01980 -0.01893 -3.09501 D32 1.08825 -0.00005 0.00000 -0.00423 -0.00500 1.08324 D33 -0.96208 -0.00035 0.00000 -0.00640 -0.00649 -0.96857 D34 -0.91679 0.00068 0.00000 0.02550 0.02535 -0.89144 D35 -1.56251 -0.00043 0.00000 -0.00363 -0.00300 -1.56551 D36 0.00000 0.00416 0.00000 0.07557 0.07555 0.07555 D37 3.14159 -0.00531 0.00000 -0.08503 -0.08582 3.05577 D38 1.57909 -0.01061 0.00000 -0.14716 -0.14558 1.43351 D39 -3.14159 -0.00602 0.00000 -0.06797 -0.06702 3.07458 D40 0.00000 -0.01549 0.00000 -0.22857 -0.22839 -0.22839 D41 1.57200 -0.00185 0.00000 -0.01445 -0.01474 1.55727 D42 1.13576 0.00064 0.00000 0.00346 0.00148 1.13725 D43 3.14159 0.00559 0.00000 0.06878 0.07007 -3.07153 D44 0.00000 -0.00768 0.00000 -0.10178 -0.10091 -0.10091 D45 -1.56959 0.00833 0.00000 0.12909 0.12774 -1.44185 D46 -2.00583 0.01083 0.00000 0.14699 0.14396 -1.86187 D47 0.00000 0.01578 0.00000 0.21232 0.21254 0.21254 D48 3.14159 0.00250 0.00000 0.04176 0.04156 -3.10003 D49 0.39335 -0.00118 0.00000 -0.00877 -0.00857 0.38478 D50 -1.19628 -0.00639 0.00000 -0.10407 -0.10489 -1.30117 D51 1.94531 0.00275 0.00000 0.05086 0.05023 1.99554 Item Value Threshold Converged? Maximum Force 0.019429 0.000450 NO RMS Force 0.005945 0.000300 NO Maximum Displacement 0.204966 0.001800 NO RMS Displacement 0.048515 0.001200 NO Predicted change in Energy=-2.387194D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.710138 -0.370931 -0.031222 2 1 0 1.701976 -0.743878 -0.066826 3 6 0 3.325655 -0.024884 -1.206928 4 1 0 2.847728 -0.206928 -2.149190 5 1 0 4.347043 0.285190 -1.236606 6 6 0 3.264968 -0.084291 1.195017 7 1 0 4.295367 0.182476 1.298466 8 1 0 2.752041 -0.364767 2.093997 9 6 0 3.490891 2.328735 0.013881 10 1 0 4.540350 2.566206 0.021771 11 6 0 2.864793 2.078982 1.205187 12 1 0 3.394464 2.187525 2.127330 13 1 0 1.808188 1.914957 1.257993 14 6 0 2.873263 2.128043 -1.191025 15 1 0 1.819276 1.951955 -1.259841 16 1 0 3.408496 2.298526 -2.102442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075523 0.000000 3 C 1.371457 2.110241 0.000000 4 H 2.128759 2.436658 1.072107 0.000000 5 H 2.136095 3.069812 1.067830 1.822892 0.000000 6 C 1.376103 2.114296 2.403446 3.372366 2.687042 7 H 2.141793 3.073733 2.694501 3.759472 2.537678 8 H 2.125641 2.432184 3.367589 4.247199 3.749586 9 C 2.810659 3.556358 2.656539 3.394425 2.544168 10 H 3.461106 4.361293 3.114311 3.907469 2.612263 11 C 2.748580 3.307371 3.233720 4.059251 3.372997 12 H 3.416627 4.033852 4.002095 4.931627 3.980245 13 H 2.775045 2.972513 3.484470 4.146316 3.914710 14 C 2.759823 3.299040 2.200002 2.524049 2.360130 15 H 2.774696 2.950349 2.485935 2.551359 3.027913 16 H 3.450167 4.038832 2.491394 2.567868 2.384128 6 7 8 9 10 6 C 0.000000 7 H 1.069387 0.000000 8 H 1.072346 1.820495 0.000000 9 C 2.696074 2.627502 3.482489 0.000000 10 H 3.166739 2.715167 4.010333 1.076020 0.000000 11 C 2.199998 2.377389 2.602807 1.368789 2.108400 12 H 2.459091 2.349226 2.632112 2.120354 2.426897 13 H 2.474504 3.031367 2.605168 2.133194 3.068726 14 C 3.277355 3.464849 4.125550 1.368774 2.107615 15 H 3.501807 3.975804 4.181564 2.135094 3.069866 16 H 4.070830 4.102485 5.013398 2.118142 2.421782 11 12 13 14 15 11 C 0.000000 12 H 1.068962 0.000000 13 H 1.070564 1.829293 0.000000 14 C 2.396729 3.359564 2.679082 0.000000 15 H 2.680597 3.742945 2.518130 1.070808 0.000000 16 H 3.359200 4.231251 3.741743 1.070617 1.831859 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 1.382214 -0.211727 0.304456 2 1 0 1.801603 -0.293704 1.291442 3 6 0 0.849592 -1.332589 -0.279389 4 1 0 0.930371 -2.289243 0.197789 5 1 0 0.483007 -1.323746 -1.282284 6 6 0 1.231544 1.040090 -0.246828 7 1 0 0.925049 1.175057 -1.262423 8 1 0 1.656825 1.895145 0.240966 9 6 0 -1.325981 0.191046 -0.330568 10 1 0 -1.617250 0.227340 -1.365780 11 6 0 -0.885994 1.340259 0.268854 12 1 0 -0.899543 2.267000 -0.263731 13 1 0 -0.658934 1.373947 1.314519 14 6 0 -1.254092 -1.027959 0.287817 15 1 0 -1.031433 -1.116422 1.331478 16 1 0 -1.573400 -1.910096 -0.228030 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5916243 3.8485816 2.4251704 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6503741924 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\chair transition state opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.930387 -0.003253 -0.007193 -0.366494 Ang= -43.01 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=4724603. 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) = -231.602374746 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0012 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 0.008606991 -0.020981817 0.000217593 2 1 0.000212314 0.000349342 0.000169078 3 6 -0.012301952 0.022679724 -0.004666926 4 1 0.003297708 -0.006068947 -0.001573655 5 1 0.005224646 -0.013751269 -0.001025252 6 6 -0.009465296 0.019060434 0.000750817 7 1 0.003491843 -0.011776124 -0.000622947 8 1 0.001629505 -0.001233495 0.001798945 9 6 -0.007994562 0.034970982 0.000805351 10 1 -0.000248509 -0.000535034 -0.000079198 11 6 0.007400360 -0.030063866 0.004740411 12 1 -0.003124168 0.009110542 0.004085975 13 1 -0.001518359 0.008878822 0.001017850 14 6 0.009728235 -0.025693534 -0.002236427 15 1 -0.001362493 0.008511896 -0.000384586 16 1 -0.003576263 0.006542345 -0.002997029 ------------------------------------------------------------------- Cartesian Forces: Max 0.034970982 RMS 0.010647010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008404942 RMS 0.002717578 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.39D-02 DEPred=-2.39D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.61D-01 DXNew= 5.0454D-01 1.9845D+00 Trust test= 1.00D+00 RLast= 6.61D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01161 0.02087 0.02248 0.02262 0.02540 Eigenvalues --- 0.03143 0.03432 0.04007 0.04147 0.04577 Eigenvalues --- 0.04915 0.05134 0.06246 0.07288 0.07886 Eigenvalues --- 0.08145 0.08188 0.08539 0.09062 0.09290 Eigenvalues --- 0.11380 0.12242 0.13692 0.15799 0.15822 Eigenvalues --- 0.18150 0.32444 0.33182 0.34464 0.34946 Eigenvalues --- 0.36263 0.36526 0.36528 0.36731 0.36741 Eigenvalues --- 0.36954 0.41170 0.44059 0.47459 0.53555 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.05076757D-03 EMin= 1.16105989D-02 Quartic linear search produced a step of 0.67950. Iteration 1 RMS(Cart)= 0.04526185 RMS(Int)= 0.00539467 Iteration 2 RMS(Cart)= 0.00312212 RMS(Int)= 0.00331561 Iteration 3 RMS(Cart)= 0.00002135 RMS(Int)= 0.00331555 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00331555 Iteration 1 RMS(Cart)= 0.00009937 RMS(Int)= 0.00007530 Iteration 2 RMS(Cart)= 0.00003687 RMS(Int)= 0.00008378 Iteration 3 RMS(Cart)= 0.00001597 RMS(Int)= 0.00009230 Iteration 4 RMS(Cart)= 0.00000745 RMS(Int)= 0.00009707 Iteration 5 RMS(Cart)= 0.00000358 RMS(Int)= 0.00009950 Iteration 6 RMS(Cart)= 0.00000173 RMS(Int)= 0.00010071 Iteration 7 RMS(Cart)= 0.00000084 RMS(Int)= 0.00010130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03244 -0.00033 -0.00015 -0.00128 -0.00143 2.03101 R2 2.59168 0.00589 -0.02195 0.03541 0.01360 2.60528 R3 2.60046 0.00545 -0.01820 0.02999 0.01135 2.61180 R4 2.02599 0.00094 -0.00016 0.00416 0.00400 2.02998 R5 2.01791 0.00011 -0.00789 0.00309 -0.00503 2.01287 R6 4.15740 -0.00026 0.00000 0.00000 0.00000 4.15740 R7 4.46000 0.00265 0.03562 0.08788 0.12210 4.58210 R8 4.50535 0.00463 0.06846 0.12866 0.19784 4.70319 R9 2.02085 -0.00012 0.00055 -0.00096 -0.00055 2.02030 R10 2.02644 0.00105 -0.00746 0.01078 0.00331 2.02975 R11 4.15739 -0.00045 0.00000 0.00000 0.00000 4.15739 R12 4.43939 0.00585 0.06089 0.12360 0.18448 4.62388 R13 2.03338 -0.00036 0.00049 -0.00196 -0.00147 2.03191 R14 2.58664 0.00690 -0.02537 0.04593 0.02045 2.60709 R15 2.58661 0.00623 -0.02540 0.04436 0.01938 2.60598 R16 2.02005 0.00107 -0.00420 0.01000 0.00568 2.02573 R17 2.02307 0.00019 -0.00438 0.00445 0.00007 2.02314 R18 2.02353 -0.00003 -0.00408 0.00324 -0.00084 2.02270 R19 2.02317 0.00145 -0.00206 0.00792 0.00484 2.02801 A1 2.07124 -0.00103 0.00980 -0.01912 -0.00893 2.06231 A2 2.07107 -0.00143 0.00673 -0.01964 -0.01256 2.05851 A3 2.12986 0.00203 -0.02358 0.03692 0.00433 2.13419 A4 2.10660 0.00069 -0.00855 0.01618 -0.00086 2.10573 A5 2.12513 -0.00006 0.00758 -0.01182 -0.01326 2.11187 A6 1.71978 0.00032 0.03635 0.00198 0.03877 1.75855 A7 2.03899 -0.00155 -0.00750 -0.01854 -0.03639 2.00260 A8 1.65174 0.00352 0.04284 0.03370 0.07693 1.72867 A9 1.44926 -0.00102 -0.01283 -0.03453 -0.04859 1.40067 A10 2.12545 -0.00054 0.00479 -0.01323 -0.01602 2.10944 A11 2.09404 0.00075 -0.00966 0.01829 0.00578 2.09982 A12 1.70682 0.00231 0.05565 -0.00081 0.05492 1.76174 A13 2.03201 -0.00125 -0.01129 -0.01547 -0.02984 2.00217 A14 1.50026 0.00127 0.01229 0.03518 0.04809 1.54835 A15 1.73788 0.00009 0.01098 0.00213 0.01263 1.75051 A16 1.44802 -0.00079 -0.00713 -0.02591 -0.03412 1.41391 A17 2.07146 -0.00008 0.00995 -0.01790 -0.00950 2.06195 A18 2.07020 -0.00038 0.00908 -0.01967 -0.01212 2.05808 A19 2.13293 -0.00011 -0.02488 0.03263 -0.00323 2.12970 A20 1.66312 0.00153 0.04430 0.01694 0.06245 1.72557 A21 1.58450 0.00202 0.02373 0.03159 0.05493 1.63943 A22 1.59990 0.00183 0.02448 0.03415 0.05914 1.65904 A23 2.10090 0.00054 -0.01242 0.01555 -0.00375 2.09715 A24 2.12038 -0.00083 0.00435 -0.01575 -0.02237 2.09801 A25 2.05110 -0.00056 0.00072 -0.01281 -0.01946 2.03164 A26 1.36841 -0.00184 -0.01551 -0.02466 -0.03993 1.32847 A27 1.62789 0.00387 0.06050 0.01953 0.08152 1.70940 A28 1.61182 0.00165 0.01736 0.02494 0.04231 1.65413 A29 1.61769 0.00102 0.01985 0.02661 0.04631 1.66399 A30 1.41994 0.00457 0.05376 0.03627 0.09292 1.51286 A31 2.07715 0.00140 0.01229 0.01681 0.02819 2.10535 A32 2.12330 -0.00172 0.00635 -0.02045 -0.02485 2.09845 A33 2.09492 0.00168 -0.01650 0.02334 -0.00147 2.09345 A34 2.05280 -0.00106 0.00189 -0.01477 -0.01883 2.03396 D1 -0.09801 -0.00361 -0.06660 -0.05011 -0.11699 -0.21500 D2 -3.06522 0.00297 0.05190 0.04998 0.10201 -2.96321 D3 1.65804 0.00098 0.00515 -0.00440 0.00098 1.65902 D4 -3.07846 -0.00035 0.01613 -0.03475 -0.01997 -3.09843 D5 0.23752 0.00622 0.13463 0.06534 0.19903 0.43655 D6 -1.32241 0.00423 0.08788 0.01096 0.09800 -1.22441 D7 3.01873 -0.00230 -0.04796 -0.03021 -0.07799 2.94075 D8 0.15450 0.00237 0.04657 0.01676 0.06349 0.21799 D9 -1.69254 0.00056 0.00094 0.00914 0.00990 -1.68264 D10 -0.28398 -0.00552 -0.13062 -0.04552 -0.17449 -0.45847 D11 3.13496 -0.00085 -0.03609 0.00145 -0.03301 3.10195 D12 1.28793 -0.00266 -0.08172 -0.00617 -0.08660 1.20133 D13 -2.08016 -0.00116 -0.04673 -0.01930 -0.06729 -2.14745 D14 1.22940 0.00496 0.06741 0.07381 0.13633 1.36573 D15 1.01181 -0.00222 0.01565 -0.04408 -0.03259 0.97922 D16 -1.11578 -0.00097 0.00626 -0.02748 -0.02477 -1.14055 D17 3.11141 -0.00009 0.00251 -0.01641 -0.01543 3.09599 D18 3.14135 -0.00065 0.01936 -0.01938 -0.00215 3.13920 D19 1.01376 0.00060 0.00996 -0.00278 0.00568 1.01944 D20 -1.04223 0.00148 0.00621 0.00829 0.01502 -1.02721 D21 -2.11712 -0.00064 -0.01375 -0.02127 -0.03358 -2.15070 D22 2.06753 0.00321 0.06473 0.01196 0.07627 2.14379 D23 -1.34211 -0.00101 -0.02656 -0.02834 -0.05252 -1.39464 D24 0.38032 -0.00029 -0.00797 -0.00873 -0.01658 0.36374 D25 -0.96022 0.00130 -0.00668 0.03208 0.02872 -0.93151 D26 -3.06516 0.00042 0.00278 0.01157 0.01556 -3.04960 D27 1.16621 0.00084 0.00177 0.02209 0.02580 1.19201 D28 1.16120 0.00091 -0.00304 0.02285 0.02291 1.18411 D29 -0.94374 0.00002 0.00642 0.00234 0.00975 -0.93399 D30 -2.99556 0.00044 0.00541 0.01286 0.01999 -2.97556 D31 -3.09501 -0.00017 -0.01286 0.01255 0.00126 -3.09375 D32 1.08324 -0.00106 -0.00340 -0.00795 -0.01190 1.07134 D33 -0.96857 -0.00063 -0.00441 0.00256 -0.00166 -0.97023 D34 -0.89144 0.00111 0.01722 0.02381 0.04045 -0.85100 D35 -1.56551 -0.00032 -0.00204 0.00168 -0.00033 -1.56584 D36 0.07555 0.00302 0.05134 0.05068 0.10117 0.17673 D37 3.05577 -0.00331 -0.05832 -0.04691 -0.10450 2.95127 D38 1.43351 -0.00506 -0.09892 -0.04076 -0.13861 1.29490 D39 3.07458 -0.00172 -0.04554 0.00824 -0.03711 3.03746 D40 -0.22839 -0.00805 -0.15519 -0.08935 -0.24279 -0.47118 D41 1.55727 -0.00049 -0.01001 0.00228 -0.00701 1.55025 D42 1.13725 -0.00051 0.00101 0.00261 0.00196 1.13921 D43 -3.07153 0.00369 0.04761 0.04165 0.08893 -2.98260 D44 -0.10091 -0.00411 -0.06857 -0.04254 -0.10958 -0.21049 D45 -1.44185 0.00423 0.08680 0.04455 0.13078 -1.31108 D46 -1.86187 0.00420 0.09782 0.04488 0.13975 -1.72212 D47 0.21254 0.00840 0.14442 0.08393 0.22672 0.43925 D48 -3.10003 0.00060 0.02824 -0.00027 0.02821 -3.07182 D49 0.38478 -0.00037 -0.00583 -0.00910 -0.01461 0.37017 D50 -1.30117 -0.00339 -0.07127 -0.04873 -0.11989 -1.42106 D51 1.99554 0.00272 0.03413 0.04547 0.07857 2.07411 Item Value Threshold Converged? Maximum Force 0.008407 0.000450 NO RMS Force 0.002743 0.000300 NO Maximum Displacement 0.191649 0.001800 NO RMS Displacement 0.046557 0.001200 NO Predicted change in Energy=-1.045584D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.723863 -0.430133 -0.040284 2 1 0 1.717432 -0.805900 -0.072203 3 6 0 3.308796 -0.035152 -1.224568 4 1 0 2.856287 -0.280553 -2.167417 5 1 0 4.348610 0.190420 -1.274425 6 6 0 3.249575 -0.090385 1.191958 7 1 0 4.293053 0.112387 1.305983 8 1 0 2.747889 -0.384339 2.095059 9 6 0 3.472725 2.412898 0.024530 10 1 0 4.517326 2.667622 0.032513 11 6 0 2.875611 2.077386 1.222118 12 1 0 3.398234 2.229303 2.145647 13 1 0 1.810666 1.988525 1.286760 14 6 0 2.887837 2.123931 -1.190427 15 1 0 1.826198 2.008885 -1.263699 16 1 0 3.410535 2.342021 -2.101981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074766 0.000000 3 C 1.378654 2.110554 0.000000 4 H 2.136494 2.441906 1.074221 0.000000 5 H 2.132603 3.059590 1.065167 1.801743 0.000000 6 C 1.382108 2.111285 2.417882 3.387660 2.714733 7 H 2.137551 3.062103 2.719232 3.779314 2.582186 8 H 2.135969 2.436509 3.384741 4.265117 3.774398 9 C 2.940717 3.667570 2.753192 3.526940 2.719167 10 H 3.580209 4.462705 3.216487 4.036147 2.805902 11 C 2.811465 3.366004 3.261401 4.129068 3.458770 12 H 3.507944 4.117817 4.061294 5.019523 4.093551 13 H 2.906007 3.108743 3.556182 4.263025 4.029145 14 C 2.805879 3.347265 2.200003 2.595582 2.424743 15 H 2.872517 3.058515 2.525415 2.668205 3.109581 16 H 3.522350 4.110475 2.535973 2.681300 2.488819 6 7 8 9 10 6 C 0.000000 7 H 1.069095 0.000000 8 H 1.074100 1.804691 0.000000 9 C 2.771121 2.758154 3.554858 0.000000 10 H 3.249325 2.863783 4.086499 1.075240 0.000000 11 C 2.199998 2.424334 2.615039 1.379613 2.111580 12 H 2.512485 2.446850 2.693814 2.130351 2.431014 13 H 2.530082 3.111673 2.676232 2.129731 3.059463 14 C 3.272584 3.500430 4.135870 1.379027 2.108653 15 H 3.530325 4.035511 4.225907 2.129275 3.058803 16 H 4.097870 4.167053 5.048493 2.128600 2.426328 11 12 13 14 15 11 C 0.000000 12 H 1.071971 0.000000 13 H 1.070599 1.820998 0.000000 14 C 2.413025 3.376537 2.704642 0.000000 15 H 2.699120 3.760788 2.550588 1.070366 0.000000 16 H 3.377249 4.249142 3.764054 1.073176 1.823135 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 1.456782 -0.042451 0.285107 2 1 0 1.886909 -0.064031 1.269814 3 6 0 1.023586 -1.231487 -0.261905 4 1 0 1.287994 -2.170086 0.188731 5 1 0 0.741131 -1.293063 -1.287091 6 6 0 1.095821 1.185190 -0.237220 7 1 0 0.836869 1.287287 -1.269444 8 1 0 1.421974 2.092666 0.235856 9 6 0 -1.422573 0.031151 -0.307953 10 1 0 -1.734067 0.027536 -1.337078 11 6 0 -1.048011 1.234026 0.254298 12 1 0 -1.223027 2.151818 -0.271201 13 1 0 -0.900599 1.311584 1.311859 14 6 0 -1.108974 -1.178131 0.276008 15 1 0 -0.936388 -1.238684 1.330631 16 1 0 -1.360578 -2.094813 -0.222085 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5678046 3.6863442 2.3368933 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 228.1725062215 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= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\chair transition state opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998027 0.001244 -0.001637 -0.062755 Ang= 7.20 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=4724519. 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) = -231.613111171 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001225866 -0.000002751 0.001757871 2 1 -0.000734190 -0.000194594 -0.000227764 3 6 -0.006293586 0.013637158 -0.002275796 4 1 -0.000403765 -0.001488687 0.000563117 5 1 0.006223365 -0.004571152 0.000995326 6 6 -0.003297142 0.013561908 -0.000457770 7 1 0.003259239 -0.004758130 -0.001261452 8 1 -0.000538531 -0.000385714 -0.000250837 9 6 -0.002646484 0.003325265 0.000172697 10 1 0.000580894 0.000358574 0.000186620 11 6 0.004524587 -0.016566119 -0.000883290 12 1 -0.002174651 0.005589521 0.001602417 13 1 -0.001331598 0.000802369 0.000987915 14 6 0.005655677 -0.014332659 0.001148866 15 1 -0.001545547 0.001510832 -0.001132003 16 1 -0.002504132 0.003514178 -0.000925917 ------------------------------------------------------------------- Cartesian Forces: Max 0.016566119 RMS 0.004894791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009077931 RMS 0.001662244 Search for a local minimum. Step number 3 out of a maximum of 100 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= -1.07D-02 DEPred=-1.05D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.32D-01 DXNew= 8.4853D-01 2.1960D+00 Trust test= 1.03D+00 RLast= 7.32D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01115 0.01975 0.02228 0.02277 0.02343 Eigenvalues --- 0.03171 0.03421 0.04184 0.04491 0.04825 Eigenvalues --- 0.05065 0.05244 0.06342 0.07277 0.07498 Eigenvalues --- 0.08107 0.08256 0.08311 0.08751 0.09360 Eigenvalues --- 0.11322 0.12008 0.13910 0.15295 0.15563 Eigenvalues --- 0.17722 0.32460 0.33453 0.34539 0.34955 Eigenvalues --- 0.36262 0.36527 0.36540 0.36732 0.36772 Eigenvalues --- 0.36953 0.41839 0.44241 0.47482 0.53444 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.15328590D-03 EMin= 1.11480546D-02 Quartic linear search produced a step of 0.25900. Iteration 1 RMS(Cart)= 0.01899731 RMS(Int)= 0.00088539 Iteration 2 RMS(Cart)= 0.00033615 RMS(Int)= 0.00080435 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00080435 Iteration 1 RMS(Cart)= 0.00000953 RMS(Int)= 0.00001013 Iteration 2 RMS(Cart)= 0.00000459 RMS(Int)= 0.00001132 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00001260 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00001334 Iteration 5 RMS(Cart)= 0.00000052 RMS(Int)= 0.00001371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03101 0.00076 -0.00037 0.00280 0.00243 2.03344 R2 2.60528 0.00098 0.00352 -0.00101 0.00261 2.60788 R3 2.61180 -0.00037 0.00294 -0.00463 -0.00170 2.61011 R4 2.02998 0.00002 0.00103 -0.00050 0.00054 2.03052 R5 2.01287 0.00388 -0.00130 0.01225 0.01099 2.02386 R6 4.15740 -0.00885 0.00000 0.00000 0.00000 4.15740 R7 4.58210 -0.00023 0.03162 0.05102 0.08224 4.66433 R8 4.70319 0.00180 0.05124 0.08323 0.13487 4.83805 R9 2.02030 0.00152 -0.00014 0.00558 0.00532 2.02562 R10 2.02975 0.00015 0.00086 -0.00043 0.00043 2.03018 R11 4.15739 -0.00908 0.00000 0.00000 0.00000 4.15739 R12 4.62388 0.00141 0.04778 0.08802 0.13595 4.75983 R13 2.03191 0.00065 -0.00038 0.00246 0.00208 2.03399 R14 2.60709 0.00018 0.00530 -0.00359 0.00161 2.60870 R15 2.60598 0.00019 0.00502 -0.00295 0.00207 2.60805 R16 2.02573 0.00056 0.00147 0.00031 0.00170 2.02743 R17 2.02314 0.00132 0.00002 0.00420 0.00421 2.02735 R18 2.02270 0.00145 -0.00022 0.00478 0.00457 2.02727 R19 2.02801 0.00047 0.00125 -0.00017 0.00085 2.02886 A1 2.06231 -0.00046 -0.00231 -0.00125 -0.00347 2.05884 A2 2.05851 -0.00023 -0.00325 0.00185 -0.00128 2.05723 A3 2.13419 0.00076 0.00112 0.00197 0.00177 2.13597 A4 2.10573 0.00004 -0.00022 -0.01104 -0.01319 2.09254 A5 2.11187 -0.00095 -0.00343 -0.00262 -0.00805 2.10382 A6 1.75855 -0.00143 0.01004 -0.01066 -0.00076 1.75779 A7 2.00260 0.00017 -0.00942 0.00856 -0.00412 1.99849 A8 1.72867 0.00023 0.01992 0.00182 0.02216 1.75082 A9 1.40067 -0.00408 -0.01258 -0.02158 -0.03462 1.36605 A10 2.10944 -0.00069 -0.00415 0.00333 -0.00216 2.10727 A11 2.09982 -0.00002 0.00150 -0.01026 -0.00927 2.09055 A12 1.76174 -0.00067 0.01422 -0.01301 0.00109 1.76283 A13 2.00217 0.00023 -0.00773 0.00595 -0.00267 1.99950 A14 1.54835 0.00260 0.01246 0.02164 0.03419 1.58254 A15 1.75051 -0.00061 0.00327 -0.00337 -0.00001 1.75049 A16 1.41391 -0.00288 -0.00884 -0.01931 -0.02843 1.38547 A17 2.06195 -0.00026 -0.00246 -0.00183 -0.00455 2.05741 A18 2.05808 0.00014 -0.00314 0.00194 -0.00142 2.05666 A19 2.12970 0.00010 -0.00084 0.00304 0.00030 2.13000 A20 1.72557 0.00037 0.01618 -0.00368 0.01244 1.73801 A21 1.63943 0.00229 0.01423 0.02471 0.03903 1.67846 A22 1.65904 -0.00066 0.01532 -0.00417 0.01155 1.67059 A23 2.09715 -0.00030 -0.00097 -0.00692 -0.01013 2.08701 A24 2.09801 0.00023 -0.00579 0.00600 -0.00217 2.09584 A25 2.03164 -0.00065 -0.00504 -0.00501 -0.01222 2.01942 A26 1.32847 -0.00208 -0.01034 -0.01892 -0.02948 1.29900 A27 1.70940 0.00099 0.02111 0.00055 0.02158 1.73099 A28 1.65413 -0.00022 0.01096 0.00217 0.01354 1.66767 A29 1.66399 0.00141 0.01199 0.02108 0.03286 1.69685 A30 1.51286 0.00053 0.02407 0.00459 0.02889 1.54175 A31 2.10535 0.00077 0.00730 -0.00070 0.00645 2.11180 A32 2.09845 -0.00026 -0.00644 0.00269 -0.00619 2.09226 A33 2.09345 0.00018 -0.00038 -0.00168 -0.00462 2.08883 A34 2.03396 -0.00072 -0.00488 -0.00954 -0.01622 2.01774 D1 -0.21500 -0.00029 -0.03030 0.00156 -0.02869 -0.24369 D2 -2.96321 0.00189 0.02642 0.01497 0.04105 -2.92216 D3 1.65902 -0.00096 0.00025 -0.00771 -0.00727 1.65175 D4 -3.09843 -0.00058 -0.00517 -0.01026 -0.01545 -3.11388 D5 0.43655 0.00160 0.05155 0.00316 0.05429 0.49084 D6 -1.22441 -0.00126 0.02538 -0.01953 0.00598 -1.21843 D7 2.94075 -0.00103 -0.02020 -0.00292 -0.02296 2.91779 D8 0.21799 0.00025 0.01644 -0.00153 0.01494 0.23293 D9 -1.68264 0.00148 0.00256 0.01564 0.01794 -1.66469 D10 -0.45847 -0.00077 -0.04519 0.00843 -0.03650 -0.49497 D11 3.10195 0.00051 -0.00855 0.00982 0.00140 3.10335 D12 1.20133 0.00174 -0.02243 0.02700 0.00440 1.20573 D13 -2.14745 -0.00057 -0.01743 0.00493 -0.01240 -2.15985 D14 1.36573 0.00151 0.03531 0.02162 0.05569 1.42142 D15 0.97922 -0.00055 -0.00844 -0.00626 -0.01534 0.96387 D16 -1.14055 -0.00042 -0.00641 -0.00959 -0.01638 -1.15692 D17 3.09599 0.00014 -0.00400 -0.00324 -0.00733 3.08866 D18 3.13920 -0.00089 -0.00056 -0.02083 -0.02216 3.11704 D19 1.01944 -0.00076 0.00147 -0.02416 -0.02320 0.99624 D20 -1.02721 -0.00020 0.00389 -0.01780 -0.01415 -1.04136 D21 -2.15070 0.00012 -0.00870 -0.01274 -0.02080 -2.17150 D22 2.14379 0.00096 0.01975 -0.00786 0.01160 2.15540 D23 -1.39464 -0.00030 -0.01360 -0.01282 -0.02596 -1.42060 D24 0.36374 0.00024 -0.00429 -0.00611 -0.01025 0.35350 D25 -0.93151 -0.00001 0.00744 -0.01102 -0.00308 -0.93459 D26 -3.04960 -0.00028 0.00403 -0.00882 -0.00466 -3.05427 D27 1.19201 0.00015 0.00668 -0.00656 0.00018 1.19219 D28 1.18411 -0.00022 0.00593 -0.00421 0.00247 1.18658 D29 -0.93399 -0.00050 0.00252 -0.00200 0.00089 -0.93310 D30 -2.97556 -0.00007 0.00518 0.00026 0.00574 -2.96983 D31 -3.09375 0.00047 0.00033 0.00576 0.00652 -3.08723 D32 1.07134 0.00020 -0.00308 0.00796 0.00494 1.07628 D33 -0.97023 0.00063 -0.00043 0.01022 0.00979 -0.96045 D34 -0.85100 0.00143 0.01048 0.01259 0.02257 -0.82843 D35 -1.56584 -0.00114 -0.00009 -0.00795 -0.00803 -1.57387 D36 0.17673 0.00172 0.02620 0.01728 0.04314 0.21987 D37 2.95127 -0.00065 -0.02707 -0.00233 -0.02898 2.92229 D38 1.29490 -0.00119 -0.03590 0.00525 -0.03060 1.26430 D39 3.03746 0.00167 -0.00961 0.03047 0.02057 3.05804 D40 -0.47118 -0.00070 -0.06288 0.01087 -0.05154 -0.52272 D41 1.55025 0.00082 -0.00182 0.01377 0.01210 1.56235 D42 1.13921 -0.00009 0.00051 0.01428 0.01479 1.15400 D43 -2.98260 0.00111 0.02303 0.01734 0.03987 -2.94273 D44 -0.21049 -0.00150 -0.02838 -0.01106 -0.03896 -0.24945 D45 -1.31108 0.00093 0.03387 0.00118 0.03514 -1.27594 D46 -1.72212 0.00002 0.03620 0.00169 0.03783 -1.68429 D47 0.43925 0.00122 0.05872 0.00475 0.06291 0.50216 D48 -3.07182 -0.00139 0.00731 -0.02365 -0.01592 -3.08774 D49 0.37017 0.00054 -0.00378 -0.00374 -0.00732 0.36284 D50 -1.42106 -0.00123 -0.03105 -0.01312 -0.04352 -1.46459 D51 2.07411 0.00088 0.02035 0.00350 0.02351 2.09762 Item Value Threshold Converged? Maximum Force 0.003992 0.000450 NO RMS Force 0.000842 0.000300 NO Maximum Displacement 0.101025 0.001800 NO RMS Displacement 0.019000 0.001200 NO Predicted change in Energy=-1.035865D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.726808 -0.434154 -0.040793 2 1 0 1.714763 -0.798626 -0.069244 3 6 0 3.306475 -0.040471 -1.229696 4 1 0 2.846549 -0.306488 -2.163646 5 1 0 4.361018 0.136960 -1.288483 6 6 0 3.256127 -0.093629 1.188681 7 1 0 4.308035 0.077221 1.303970 8 1 0 2.751026 -0.392797 2.088431 9 6 0 3.464115 2.430070 0.029244 10 1 0 4.505558 2.701563 0.043299 11 6 0 2.873981 2.072622 1.224928 12 1 0 3.387364 2.264841 2.147174 13 1 0 1.806489 1.991692 1.294725 14 6 0 2.895222 2.120376 -1.189439 15 1 0 1.829981 2.024844 -1.273093 16 1 0 3.411127 2.372889 -2.096496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076050 0.000000 3 C 1.380033 2.110686 0.000000 4 H 2.130057 2.430979 1.074505 0.000000 5 H 2.133904 3.060152 1.070980 1.804487 0.000000 6 C 1.381210 2.110735 2.419485 3.383956 2.722186 7 H 2.137796 3.062334 2.726983 3.782530 2.593682 8 H 2.129763 2.427777 3.382695 4.254026 3.778395 9 C 2.958429 3.673474 2.777292 3.560745 2.792703 10 H 3.606070 4.478005 3.252240 4.083049 2.893393 11 C 2.812052 3.356000 3.267627 4.140453 3.503612 12 H 3.536680 4.134602 4.089530 5.048503 4.156876 13 H 2.918102 3.107201 3.571042 4.280618 4.079046 14 C 2.805953 3.341989 2.200002 2.615553 2.468260 15 H 2.893014 3.071565 2.539182 2.694737 3.157609 16 H 3.545941 4.128669 2.566437 2.739036 2.560187 6 7 8 9 10 6 C 0.000000 7 H 1.071910 0.000000 8 H 1.074328 1.805706 0.000000 9 C 2.785069 2.805891 3.566136 0.000000 10 H 3.268957 2.918129 4.103172 1.076340 0.000000 11 C 2.199999 2.458533 2.615158 1.380466 2.110416 12 H 2.549179 2.518791 2.733389 2.125751 2.422266 13 H 2.541901 3.150082 2.684754 2.131042 3.058587 14 C 3.269178 3.519603 4.132948 1.380123 2.109645 15 H 3.547133 4.071270 4.241834 2.128541 3.057703 16 H 4.110976 4.199727 5.059483 2.127170 2.425804 11 12 13 14 15 11 C 0.000000 12 H 1.072869 0.000000 13 H 1.072829 1.816713 0.000000 14 C 2.414932 3.375805 2.715321 0.000000 15 H 2.707827 3.765802 2.568139 1.072782 0.000000 16 H 3.377950 4.245112 3.771016 1.073627 1.816357 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 1.459869 -0.008482 0.287527 2 1 0 1.875903 -0.016137 1.279868 3 6 0 1.058312 -1.212146 -0.255091 4 1 0 1.363961 -2.134707 0.203190 5 1 0 0.828429 -1.289135 -1.298272 6 6 0 1.071040 1.207259 -0.240230 7 1 0 0.844774 1.304454 -1.283469 8 1 0 1.379551 2.119159 0.236677 9 6 0 -1.439005 0.002128 -0.302997 10 1 0 -1.763438 -0.003450 -1.329262 11 6 0 -1.073217 1.212105 0.251838 12 1 0 -1.307692 2.123451 -0.263447 13 1 0 -0.939229 1.298644 1.312743 14 6 0 -1.079136 -1.202780 0.265712 15 1 0 -0.927960 -1.269438 1.325695 16 1 0 -1.341481 -2.121346 -0.224275 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5653007 3.6543171 2.3220248 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 227.6628880888 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\chair transition state opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.000286 0.001054 -0.011393 Ang= 1.31 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=4724492. 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) = -231.614437670 A.U. after 12 cycles NFock= 12 Conv=0.33D-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 -0.000920743 0.002148336 0.001192874 2 1 -0.000056288 0.000311618 -0.000054680 3 6 -0.001634618 0.011658549 -0.002126806 4 1 -0.000516231 0.000427096 0.000043978 5 1 0.001555413 -0.001872659 0.001159572 6 6 -0.001481701 0.011804590 0.001197898 7 1 0.000927287 -0.002417193 -0.001521322 8 1 -0.000325402 0.000264637 0.000148082 9 6 0.000629098 -0.002144152 0.000412775 10 1 -0.000114771 0.000288744 0.000029323 11 6 0.002473988 -0.011740091 0.000042495 12 1 -0.001613016 0.002785941 0.001398349 13 1 0.000148461 -0.001175786 0.000212059 14 6 0.002236872 -0.011002879 -0.000862535 15 1 0.000011704 -0.000790014 -0.000485045 16 1 -0.001320052 0.001453264 -0.000787018 ------------------------------------------------------------------- Cartesian Forces: Max 0.011804590 RMS 0.003550667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010168883 RMS 0.001698918 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.33D-03 DEPred=-1.04D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 1.4270D+00 8.9272D-01 Trust test= 1.28D+00 RLast= 2.98D-01 DXMaxT set to 8.93D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01094 0.01450 0.02082 0.02286 0.02330 Eigenvalues --- 0.03202 0.03418 0.04272 0.04613 0.04855 Eigenvalues --- 0.05131 0.05479 0.06418 0.07155 0.07368 Eigenvalues --- 0.07984 0.08168 0.08257 0.08595 0.09685 Eigenvalues --- 0.11292 0.11868 0.13986 0.15190 0.15525 Eigenvalues --- 0.17739 0.32305 0.33650 0.34521 0.34905 Eigenvalues --- 0.36261 0.36527 0.36558 0.36730 0.36850 Eigenvalues --- 0.36954 0.41946 0.44294 0.47480 0.53572 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.25022304D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.39609 -0.39609 Iteration 1 RMS(Cart)= 0.01369046 RMS(Int)= 0.00022536 Iteration 2 RMS(Cart)= 0.00016343 RMS(Int)= 0.00015309 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00015309 Iteration 1 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03344 -0.00005 0.00096 -0.00064 0.00032 2.03376 R2 2.60788 0.00157 0.00103 0.00272 0.00378 2.61166 R3 2.61011 0.00031 -0.00067 -0.00004 -0.00070 2.60941 R4 2.03052 0.00008 0.00021 0.00018 0.00040 2.03092 R5 2.02386 0.00117 0.00435 -0.00030 0.00415 2.02801 R6 4.15740 -0.01011 0.00000 0.00000 0.00000 4.15740 R7 4.66433 -0.00179 0.03257 0.02260 0.05498 4.71932 R8 4.83805 0.00036 0.05342 0.04526 0.09879 4.93684 R9 2.02562 0.00016 0.00211 -0.00082 0.00128 2.02689 R10 2.03018 0.00020 0.00017 0.00036 0.00053 2.03071 R11 4.15739 -0.01017 0.00000 0.00000 0.00000 4.15740 R12 4.75983 -0.00045 0.05385 0.05583 0.10965 4.86948 R13 2.03399 -0.00004 0.00082 -0.00050 0.00033 2.03432 R14 2.60870 0.00050 0.00064 0.00047 0.00108 2.60978 R15 2.60805 0.00110 0.00082 0.00210 0.00292 2.61097 R16 2.02743 0.00077 0.00067 0.00166 0.00232 2.02974 R17 2.02735 -0.00005 0.00167 -0.00113 0.00054 2.02789 R18 2.02727 0.00010 0.00181 -0.00064 0.00117 2.02843 R19 2.02886 0.00071 0.00034 0.00123 0.00153 2.03040 A1 2.05884 -0.00033 -0.00137 -0.00052 -0.00189 2.05695 A2 2.05723 -0.00039 -0.00051 -0.00016 -0.00066 2.05657 A3 2.13597 0.00090 0.00070 0.00194 0.00260 2.13856 A4 2.09254 0.00061 -0.00523 0.00162 -0.00382 2.08873 A5 2.10382 -0.00121 -0.00319 -0.00421 -0.00760 2.09623 A6 1.75779 -0.00168 -0.00030 -0.00894 -0.00929 1.74850 A7 1.99849 0.00013 -0.00163 0.00562 0.00332 2.00181 A8 1.75082 -0.00093 0.00878 -0.00976 -0.00096 1.74986 A9 1.36605 -0.00390 -0.01371 -0.01254 -0.02637 1.33969 A10 2.10727 -0.00104 -0.00086 -0.00396 -0.00489 2.10238 A11 2.09055 0.00053 -0.00367 0.00195 -0.00181 2.08873 A12 1.76283 -0.00112 0.00043 -0.00955 -0.00916 1.75367 A13 1.99950 0.00027 -0.00106 0.00355 0.00232 2.00182 A14 1.58254 0.00261 0.01354 0.01309 0.02667 1.60921 A15 1.75049 -0.00088 0.00000 -0.00634 -0.00638 1.74412 A16 1.38547 -0.00272 -0.01126 -0.01444 -0.02578 1.35969 A17 2.05741 -0.00030 -0.00180 -0.00083 -0.00264 2.05477 A18 2.05666 -0.00014 -0.00056 0.00008 -0.00047 2.05619 A19 2.13000 0.00064 0.00012 0.00491 0.00490 2.13490 A20 1.73801 0.00002 0.00493 -0.00380 0.00105 1.73906 A21 1.67846 0.00179 0.01546 0.01230 0.02785 1.70631 A22 1.67059 -0.00119 0.00458 -0.01450 -0.00982 1.66077 A23 2.08701 0.00011 -0.00401 0.00467 0.00009 2.08710 A24 2.09584 0.00012 -0.00086 0.00117 0.00004 2.09587 A25 2.01942 -0.00050 -0.00484 -0.00331 -0.00840 2.01102 A26 1.29900 -0.00203 -0.01168 -0.01378 -0.02557 1.27342 A27 1.73099 0.00017 0.00855 -0.00351 0.00496 1.73595 A28 1.66767 -0.00071 0.00536 -0.00635 -0.00086 1.66681 A29 1.69685 0.00098 0.01302 0.00917 0.02210 1.71896 A30 1.54175 -0.00016 0.01144 -0.00280 0.00867 1.55042 A31 2.11180 -0.00026 0.00256 -0.00867 -0.00623 2.10557 A32 2.09226 0.00009 -0.00245 0.00134 -0.00148 2.09078 A33 2.08883 0.00002 -0.00183 0.00372 0.00123 2.09007 A34 2.01774 -0.00031 -0.00643 -0.00479 -0.01156 2.00618 D1 -0.24369 0.00044 -0.01136 0.00440 -0.00692 -0.25061 D2 -2.92216 0.00154 0.01626 -0.00452 0.01164 -2.91051 D3 1.65175 -0.00158 -0.00288 -0.01285 -0.01572 1.63603 D4 -3.11388 -0.00026 -0.00612 -0.00091 -0.00699 -3.12087 D5 0.49084 0.00084 0.02151 -0.00984 0.01157 0.50241 D6 -1.21843 -0.00228 0.00237 -0.01816 -0.01579 -1.23423 D7 2.91779 -0.00060 -0.00909 0.00556 -0.00354 2.91425 D8 0.23293 -0.00007 0.00592 0.00079 0.00669 0.23963 D9 -1.66469 0.00154 0.00711 0.01415 0.02124 -1.64346 D10 -0.49497 0.00011 -0.01446 0.01082 -0.00365 -0.49862 D11 3.10335 0.00063 0.00055 0.00604 0.00659 3.10994 D12 1.20573 0.00225 0.00174 0.01940 0.02113 1.22686 D13 -2.15985 -0.00067 -0.00491 0.00435 -0.00061 -2.16046 D14 1.42142 0.00023 0.02206 -0.00329 0.01870 1.44012 D15 0.96387 -0.00026 -0.00608 -0.00092 -0.00711 0.95676 D16 -1.15692 -0.00022 -0.00649 0.00002 -0.00643 -1.16335 D17 3.08866 0.00007 -0.00290 0.00454 0.00168 3.09034 D18 3.11704 -0.00050 -0.00878 -0.00563 -0.01466 3.10238 D19 0.99624 -0.00046 -0.00919 -0.00469 -0.01397 0.98227 D20 -1.04136 -0.00017 -0.00560 -0.00017 -0.00587 -1.04723 D21 -2.17150 0.00030 -0.00824 0.00308 -0.00487 -2.17636 D22 2.15540 0.00064 0.00460 -0.00387 0.00078 2.15618 D23 -1.42060 0.00023 -0.01028 0.00040 -0.00988 -1.43048 D24 0.35350 0.00051 -0.00406 -0.00009 -0.00403 0.34947 D25 -0.93459 0.00039 -0.00122 -0.00305 -0.00412 -0.93871 D26 -3.05427 -0.00020 -0.00185 -0.01028 -0.01211 -3.06638 D27 1.19219 0.00021 0.00007 -0.00647 -0.00639 1.18580 D28 1.18658 -0.00021 0.00098 -0.00531 -0.00414 1.18244 D29 -0.93310 -0.00080 0.00035 -0.01254 -0.01214 -0.94524 D30 -2.96983 -0.00039 0.00227 -0.00873 -0.00641 -2.97624 D31 -3.08723 0.00052 0.00258 0.00039 0.00310 -3.08413 D32 1.07628 -0.00007 0.00196 -0.00684 -0.00490 1.07138 D33 -0.96045 0.00034 0.00388 -0.00303 0.00082 -0.95962 D34 -0.82843 0.00099 0.00894 -0.00286 0.00575 -0.82268 D35 -1.57387 -0.00117 -0.00318 -0.01061 -0.01374 -1.58762 D36 0.21987 0.00101 0.01709 0.00306 0.02013 0.24000 D37 2.92229 0.00020 -0.01148 0.00874 -0.00269 2.91960 D38 1.26430 -0.00047 -0.01212 0.00506 -0.00701 1.25729 D39 3.05804 0.00171 0.00815 0.01873 0.02686 3.08490 D40 -0.52272 0.00090 -0.02042 0.02441 0.00404 -0.51868 D41 1.56235 0.00074 0.00479 0.01186 0.01660 1.57895 D42 1.15400 0.00042 0.00586 0.01443 0.02040 1.17441 D43 -2.94273 0.00003 0.01579 0.00252 0.01823 -2.92450 D44 -0.24945 -0.00054 -0.01543 0.00199 -0.01334 -0.26279 D45 -1.27594 0.00006 0.01392 -0.00366 0.01022 -1.26572 D46 -1.68429 -0.00025 0.01498 -0.00108 0.01403 -1.67026 D47 0.50216 -0.00065 0.02492 -0.01300 0.01185 0.51402 D48 -3.08774 -0.00122 -0.00631 -0.01352 -0.01972 -3.10746 D49 0.36284 0.00049 -0.00290 0.00032 -0.00244 0.36040 D50 -1.46459 -0.00066 -0.01724 -0.00398 -0.02102 -1.48561 D51 2.09762 -0.00003 0.00931 -0.01041 -0.00120 2.09642 Item Value Threshold Converged? Maximum Force 0.002415 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.066837 0.001800 NO RMS Displacement 0.013700 0.001200 NO Predicted change in Energy=-3.496965D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.725931 -0.425984 -0.039511 2 1 0 1.706928 -0.771249 -0.065499 3 6 0 3.308932 -0.044027 -1.232923 4 1 0 2.840605 -0.309904 -2.162971 5 1 0 4.370593 0.101591 -1.291044 6 6 0 3.263673 -0.095899 1.188738 7 1 0 4.320549 0.050920 1.297808 8 1 0 2.756295 -0.391975 2.088565 9 6 0 3.460126 2.431301 0.031342 10 1 0 4.497227 2.719372 0.049217 11 6 0 2.873179 2.068817 1.227735 12 1 0 3.373381 2.289867 2.152189 13 1 0 1.806548 1.973162 1.296415 14 6 0 2.899348 2.117117 -1.191694 15 1 0 1.833954 2.021665 -1.281186 16 1 0 3.407367 2.392138 -2.097618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076221 0.000000 3 C 1.382032 2.111433 0.000000 4 H 2.129719 2.428467 1.074714 0.000000 5 H 2.132976 3.059236 1.073177 1.808438 0.000000 6 C 1.380840 2.110134 2.422639 3.385076 2.722792 7 H 2.135103 3.060324 2.727083 3.781192 2.589831 8 H 2.128564 2.425904 3.385078 4.253163 3.777741 9 C 2.950956 3.652316 2.783608 3.565532 2.829347 10 H 3.610903 4.470276 3.269908 4.100571 2.943656 11 C 2.802075 3.331452 3.272434 4.142012 3.529373 12 H 3.549449 4.131058 4.112201 5.065892 4.199862 13 H 2.895836 3.065376 3.567037 4.271886 4.095369 14 C 2.797313 3.321572 2.200000 2.614816 2.497354 15 H 2.885891 3.048672 2.538695 2.688328 3.181402 16 H 3.555555 4.126503 2.586946 2.761616 2.612464 6 7 8 9 10 6 C 0.000000 7 H 1.072585 0.000000 8 H 1.074607 1.807856 0.000000 9 C 2.786557 2.830278 3.563486 0.000000 10 H 3.278096 2.951411 4.107342 1.076514 0.000000 11 C 2.200000 2.484290 2.609633 1.381035 2.109421 12 H 2.575297 2.576816 2.752657 2.127327 2.422807 13 H 2.532947 3.164683 2.668969 2.131812 3.058118 14 C 3.270571 3.533638 4.132325 1.381666 2.110874 15 H 3.553689 4.088790 4.246362 2.129547 3.057743 16 H 4.124454 4.224230 5.069449 2.129974 2.429770 11 12 13 14 15 11 C 0.000000 12 H 1.074094 0.000000 13 H 1.073112 1.813178 0.000000 14 C 2.420053 3.381731 2.721327 0.000000 15 H 2.716045 3.772245 2.578203 1.073399 0.000000 16 H 3.383470 4.251173 3.775927 1.074439 1.810923 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 1.450558 0.001418 0.294031 2 1 0 1.844791 -0.001613 1.295442 3 6 0 1.069593 -1.208936 -0.253618 4 1 0 1.379663 -2.125612 0.213900 5 1 0 0.874678 -1.285997 -1.306128 6 6 0 1.065953 1.213680 -0.243759 7 1 0 0.866090 1.303791 -1.293699 8 1 0 1.364519 2.127464 0.236489 9 6 0 -1.439510 -0.004568 -0.302296 10 1 0 -1.777305 -0.008591 -1.324432 11 6 0 -1.077872 1.208375 0.250194 12 1 0 -1.344573 2.120026 -0.251246 13 1 0 -0.932861 1.294907 1.309936 14 6 0 -1.069803 -1.211648 0.259198 15 1 0 -0.921290 -1.283251 1.319860 16 1 0 -1.347230 -2.131050 -0.222623 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5516447 3.6564398 2.3204423 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 227.5098353088 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\chair transition state opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000023 0.001198 -0.002956 Ang= 0.37 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=4724506. 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) = -231.614916151 A.U. after 11 cycles NFock= 11 Conv=0.94D-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 -0.001035484 0.001167261 0.000172408 2 1 -0.000042047 0.000377968 -0.000016163 3 6 -0.001264003 0.011218798 -0.000081895 4 1 -0.000163678 0.000774957 0.000030907 5 1 -0.000159967 -0.000379885 0.000655528 6 6 -0.001455632 0.010792304 0.000681899 7 1 0.000310770 -0.000996533 -0.001079457 8 1 -0.000043597 0.000428552 0.000052695 9 6 0.001330853 -0.001842280 0.000477872 10 1 -0.000199769 0.000233064 -0.000112997 11 6 0.002026492 -0.010177448 -0.000390641 12 1 -0.000968234 0.001036546 0.000454810 13 1 0.000221682 -0.001131901 -0.000237765 14 6 0.001537026 -0.010330084 -0.000683872 15 1 0.000262661 -0.001424638 0.000119769 16 1 -0.000357072 0.000253319 -0.000043100 ------------------------------------------------------------------- Cartesian Forces: Max 0.011218798 RMS 0.003167534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009697146 RMS 0.001562566 Search for a local minimum. Step number 5 out of a maximum of 100 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= -4.78D-04 DEPred=-3.50D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 1.5014D+00 5.7637D-01 Trust test= 1.37D+00 RLast= 1.92D-01 DXMaxT set to 8.93D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00934 0.01203 0.02174 0.02307 0.02362 Eigenvalues --- 0.03204 0.03435 0.04276 0.04500 0.04828 Eigenvalues --- 0.05128 0.05457 0.06432 0.07077 0.07321 Eigenvalues --- 0.07882 0.08124 0.08229 0.08666 0.09641 Eigenvalues --- 0.11330 0.11820 0.14288 0.15256 0.15534 Eigenvalues --- 0.17815 0.32352 0.33729 0.34495 0.34831 Eigenvalues --- 0.36266 0.36527 0.36564 0.36733 0.36920 Eigenvalues --- 0.36970 0.41912 0.44306 0.47511 0.53864 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.55429609D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.92808 -1.17358 0.24550 Iteration 1 RMS(Cart)= 0.01355887 RMS(Int)= 0.00018276 Iteration 2 RMS(Cart)= 0.00014924 RMS(Int)= 0.00011999 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011999 Iteration 1 RMS(Cart)= 0.00000495 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03376 -0.00008 -0.00030 0.00039 0.00009 2.03385 R2 2.61166 0.00020 0.00287 -0.00205 0.00073 2.61239 R3 2.60941 -0.00014 -0.00023 -0.00132 -0.00166 2.60775 R4 2.03092 -0.00015 0.00023 -0.00089 -0.00065 2.03026 R5 2.02801 0.00056 0.00115 0.00030 0.00148 2.02949 R6 4.15740 -0.00970 0.00000 0.00000 0.00000 4.15740 R7 4.71932 -0.00245 0.03084 0.00367 0.03457 4.75388 R8 4.93684 -0.00068 0.05858 0.01345 0.07189 5.00874 R9 2.02689 0.00012 -0.00012 0.00076 0.00072 2.02761 R10 2.03071 -0.00005 0.00038 -0.00066 -0.00028 2.03043 R11 4.15740 -0.00941 0.00000 0.00000 0.00000 4.15740 R12 4.86948 -0.00152 0.06839 0.02596 0.09423 4.96371 R13 2.03432 -0.00013 -0.00021 -0.00001 -0.00022 2.03410 R14 2.60978 -0.00050 0.00060 -0.00226 -0.00157 2.60821 R15 2.61097 0.00011 0.00220 -0.00150 0.00080 2.61177 R16 2.02974 0.00037 0.00173 -0.00106 0.00078 2.03053 R17 2.02789 -0.00013 -0.00054 0.00061 0.00008 2.02796 R18 2.02843 -0.00014 -0.00004 0.00027 0.00023 2.02866 R19 2.03040 0.00045 0.00121 -0.00096 0.00034 2.03073 A1 2.05695 -0.00001 -0.00091 0.00341 0.00259 2.05954 A2 2.05657 -0.00013 -0.00030 0.00401 0.00379 2.06036 A3 2.13856 0.00025 0.00198 -0.00836 -0.00655 2.13201 A4 2.08873 0.00042 -0.00030 0.00145 0.00115 2.08987 A5 2.09623 -0.00096 -0.00507 -0.00057 -0.00542 2.09081 A6 1.74850 -0.00130 -0.00844 -0.00091 -0.00944 1.73907 A7 2.00181 0.00010 0.00410 0.00057 0.00511 2.00692 A8 1.74986 -0.00104 -0.00633 -0.00424 -0.01068 1.73918 A9 1.33969 -0.00339 -0.01597 -0.00454 -0.02047 1.31922 A10 2.10238 -0.00079 -0.00401 -0.00256 -0.00646 2.09593 A11 2.08873 0.00038 0.00059 0.00174 0.00225 2.09099 A12 1.75367 -0.00092 -0.00877 -0.00156 -0.01037 1.74330 A13 2.00182 0.00023 0.00281 0.00126 0.00425 2.00607 A14 1.60921 0.00216 0.01636 0.00468 0.02116 1.63037 A15 1.74412 -0.00079 -0.00592 -0.00408 -0.01012 1.73400 A16 1.35969 -0.00231 -0.01695 -0.00856 -0.02551 1.33419 A17 2.05477 0.00015 -0.00133 0.00560 0.00418 2.05895 A18 2.05619 -0.00002 -0.00008 0.00348 0.00331 2.05951 A19 2.13490 0.00001 0.00447 -0.00847 -0.00390 2.13100 A20 1.73906 0.00015 -0.00208 0.00261 0.00039 1.73945 A21 1.70631 0.00141 0.01626 0.00434 0.02055 1.72686 A22 1.66077 -0.00113 -0.01195 -0.00581 -0.01774 1.64303 A23 2.08710 -0.00012 0.00257 0.00084 0.00358 2.09068 A24 2.09587 0.00013 0.00057 -0.00248 -0.00184 2.09403 A25 2.01102 -0.00020 -0.00479 0.00108 -0.00331 2.00771 A26 1.27342 -0.00160 -0.01650 -0.00733 -0.02375 1.24968 A27 1.73595 0.00028 -0.00069 0.00264 0.00195 1.73790 A28 1.66681 -0.00095 -0.00412 -0.00714 -0.01127 1.65554 A29 1.71896 0.00077 0.01244 0.00225 0.01468 1.73364 A30 1.55042 -0.00018 0.00096 -0.00054 0.00046 1.55089 A31 2.10557 -0.00061 -0.00737 -0.00672 -0.01413 2.09144 A32 2.09078 0.00033 0.00015 -0.00154 -0.00120 2.08958 A33 2.09007 -0.00056 0.00228 -0.00064 0.00188 2.09194 A34 2.00618 0.00019 -0.00674 0.00316 -0.00332 2.00287 D1 -0.25061 0.00040 0.00062 -0.00368 -0.00306 -0.25366 D2 -2.91051 0.00140 0.00073 -0.00723 -0.00641 -2.91692 D3 1.63603 -0.00156 -0.01280 -0.00887 -0.02171 1.61432 D4 -3.12087 -0.00005 -0.00270 -0.00036 -0.00301 -3.12388 D5 0.50241 0.00096 -0.00259 -0.00391 -0.00637 0.49604 D6 -1.23423 -0.00200 -0.01612 -0.00554 -0.02167 -1.25589 D7 2.91425 -0.00042 0.00235 0.00565 0.00800 2.92225 D8 0.23963 -0.00005 0.00254 0.00424 0.00677 0.24640 D9 -1.64346 0.00137 0.01531 0.00955 0.02496 -1.61850 D10 -0.49862 0.00004 0.00558 0.00224 0.00778 -0.49084 D11 3.10994 0.00041 0.00577 0.00083 0.00655 3.11649 D12 1.22686 0.00183 0.01853 0.00614 0.02474 1.25160 D13 -2.16046 -0.00087 0.00248 -0.00132 0.00127 -2.15919 D14 1.44012 -0.00001 0.00368 -0.00495 -0.00106 1.43905 D15 0.95676 0.00041 -0.00283 0.00777 0.00486 0.96162 D16 -1.16335 0.00025 -0.00194 0.01061 0.00852 -1.15483 D17 3.09034 0.00012 0.00336 0.00849 0.01179 3.10213 D18 3.10238 0.00008 -0.00816 0.00761 -0.00038 3.10200 D19 0.98227 -0.00008 -0.00727 0.01045 0.00329 0.98555 D20 -1.04723 -0.00021 -0.00197 0.00833 0.00655 -1.04068 D21 -2.17636 0.00022 0.00059 0.00729 0.00784 -2.16852 D22 2.15618 0.00058 -0.00213 0.00260 0.00031 2.15648 D23 -1.43048 0.00029 -0.00280 0.00413 0.00115 -1.42933 D24 0.34947 0.00048 -0.00122 0.00201 0.00075 0.35022 D25 -0.93871 0.00005 -0.00307 -0.00945 -0.01246 -0.95117 D26 -3.06638 -0.00026 -0.01010 -0.01227 -0.02237 -3.08875 D27 1.18580 -0.00008 -0.00598 -0.01295 -0.01872 1.16708 D28 1.18244 -0.00039 -0.00445 -0.01121 -0.01576 1.16668 D29 -0.94524 -0.00070 -0.01148 -0.01403 -0.02567 -0.97090 D30 -2.97624 -0.00051 -0.00736 -0.01471 -0.02201 -2.99825 D31 -3.08413 0.00021 0.00127 -0.00944 -0.00830 -3.09243 D32 1.07138 -0.00010 -0.00576 -0.01226 -0.01821 1.05317 D33 -0.95962 0.00008 -0.00164 -0.01294 -0.01455 -0.97417 D34 -0.82268 0.00079 -0.00020 -0.00874 -0.00893 -0.83161 D35 -1.58762 -0.00100 -0.01078 -0.00446 -0.01527 -1.60288 D36 0.24000 0.00074 0.00809 0.00265 0.01081 0.25080 D37 2.91960 0.00022 0.00462 0.00157 0.00613 2.92573 D38 1.25729 -0.00046 0.00101 -0.00135 -0.00034 1.25694 D39 3.08490 0.00128 0.01988 0.00576 0.02573 3.11063 D40 -0.51868 0.00075 0.01640 0.00468 0.02106 -0.49762 D41 1.57895 0.00058 0.01244 0.00570 0.01814 1.59709 D42 1.17441 0.00047 0.01530 0.00751 0.02284 1.19725 D43 -2.92450 -0.00027 0.00713 -0.00160 0.00562 -2.91888 D44 -0.26279 -0.00033 -0.00282 0.00153 -0.00140 -0.26419 D45 -1.26572 0.00002 0.00086 0.00225 0.00307 -1.26265 D46 -1.67026 -0.00010 0.00373 0.00405 0.00777 -1.66250 D47 0.51402 -0.00084 -0.00444 -0.00505 -0.00946 0.50456 D48 -3.10746 -0.00089 -0.01439 -0.00192 -0.01647 -3.12393 D49 0.36040 0.00049 -0.00047 0.00273 0.00219 0.36259 D50 -1.48561 -0.00054 -0.00882 -0.00336 -0.01249 -1.49810 D51 2.09642 -0.00012 -0.00688 -0.00141 -0.00830 2.08812 Item Value Threshold Converged? Maximum Force 0.001102 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.060750 0.001800 NO RMS Displacement 0.013579 0.001200 NO Predicted change in Energy=-1.523530D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719069 -0.417585 -0.038063 2 1 0 1.692233 -0.739102 -0.062374 3 6 0 3.311710 -0.047371 -1.230871 4 1 0 2.840240 -0.302404 -2.161967 5 1 0 4.377179 0.077690 -1.281152 6 6 0 3.270280 -0.098315 1.186083 7 1 0 4.331338 0.029493 1.281346 8 1 0 2.765516 -0.385104 2.090200 9 6 0 3.462809 2.430939 0.032764 10 1 0 4.494743 2.736513 0.052027 11 6 0 2.873613 2.065259 1.226120 12 1 0 3.355976 2.306319 2.155520 13 1 0 1.808518 1.947660 1.284412 14 6 0 2.902692 2.113892 -1.190312 15 1 0 1.838026 2.006518 -1.276391 16 1 0 3.400696 2.402512 -2.097778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076270 0.000000 3 C 1.382415 2.113429 0.000000 4 H 2.130473 2.432472 1.074368 0.000000 5 H 2.130703 3.059657 1.073961 1.811764 0.000000 6 C 1.379964 2.111749 2.417846 3.381720 2.709880 7 H 2.130758 3.059607 2.712339 3.766953 2.563360 8 H 2.129019 2.431219 3.382589 4.253628 3.765322 9 C 2.944869 3.632237 2.785969 3.560281 2.846089 10 H 3.620700 4.466212 3.285636 4.107818 2.976663 11 C 2.790441 3.304590 3.269854 4.133531 3.535187 12 H 3.554871 4.118456 4.124253 5.070712 4.221416 13 H 2.858746 3.007664 3.544911 4.243203 4.083739 14 C 2.787430 3.298033 2.200000 2.605091 2.515647 15 H 2.861113 3.005582 2.528296 2.668295 3.188683 16 H 3.558088 4.114785 2.600265 2.763115 2.650509 6 7 8 9 10 6 C 0.000000 7 H 1.072965 0.000000 8 H 1.074459 1.810507 0.000000 9 C 2.786456 2.842577 3.556593 0.000000 10 H 3.289627 2.977564 4.109607 1.076398 0.000000 11 C 2.200001 2.504467 2.600500 1.380207 2.111193 12 H 2.594112 2.626680 2.756204 2.129093 2.430338 13 H 2.516433 3.169227 2.647060 2.129991 3.058900 14 C 3.267451 3.534804 4.126204 1.382087 2.113218 15 H 3.541956 4.082554 4.232497 2.129305 3.058714 16 H 4.129757 4.232706 5.070840 2.131637 2.435191 11 12 13 14 15 11 C 0.000000 12 H 1.074508 0.000000 13 H 1.073153 1.811654 0.000000 14 C 2.417096 3.381876 2.710924 0.000000 15 H 2.708957 3.764580 2.561649 1.073523 0.000000 16 H 3.382285 4.254621 3.765784 1.074619 1.809261 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 1.441950 0.003378 0.302640 2 1 0 1.812547 0.001683 1.313091 3 6 0 1.073101 -1.206393 -0.255461 4 1 0 1.372945 -2.124202 0.215693 5 1 0 0.898654 -1.275165 -1.312925 6 6 0 1.067014 1.211437 -0.249010 7 1 0 0.886486 1.288151 -1.303893 8 1 0 1.355408 2.129369 0.229208 9 6 0 -1.439668 -0.004218 -0.304378 10 1 0 -1.794466 -0.007265 -1.320617 11 6 0 -1.075524 1.205943 0.250492 12 1 0 -1.361893 2.122229 -0.232188 13 1 0 -0.908743 1.282541 1.307835 14 6 0 -1.066553 -1.211129 0.256260 15 1 0 -0.906483 -1.279095 1.315604 16 1 0 -1.356373 -2.132354 -0.215073 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5584760 3.6614772 2.3275144 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 227.6466745171 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\chair transition state opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 0.000447 -0.000300 Ang= -0.06 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) = -231.615142158 A.U. after 11 cycles NFock= 11 Conv=0.80D-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 -0.000234928 0.000119110 -0.000519501 2 1 0.000135807 0.000217886 0.000018363 3 6 -0.001969172 0.011493199 0.000398157 4 1 0.000148020 0.000451279 -0.000192966 5 1 -0.000807009 0.000189503 0.000100628 6 6 -0.001806532 0.010395108 0.001000024 7 1 -0.000070230 -0.000252023 -0.000424487 8 1 0.000170409 0.000258030 0.000120064 9 6 0.000698470 -0.000633667 -0.000124139 10 1 -0.000254336 0.000088753 -0.000069980 11 6 0.001812968 -0.010055348 0.000345111 12 1 -0.000389548 -0.000054270 0.000080277 13 1 0.000226779 -0.000278241 -0.000231001 14 6 0.001862004 -0.010548735 -0.000860089 15 1 0.000362018 -0.001000869 0.000251360 16 1 0.000115279 -0.000389715 0.000108177 ------------------------------------------------------------------- Cartesian Forces: Max 0.011493199 RMS 0.003138713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008939522 RMS 0.001411446 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -2.26D-04 DEPred=-1.52D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 1.5014D+00 5.0446D-01 Trust test= 1.48D+00 RLast= 1.68D-01 DXMaxT set to 8.93D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00840 0.01227 0.02199 0.02310 0.02433 Eigenvalues --- 0.03191 0.03418 0.04026 0.04381 0.04814 Eigenvalues --- 0.05081 0.05255 0.06431 0.07065 0.07252 Eigenvalues --- 0.07817 0.08080 0.08242 0.08725 0.09370 Eigenvalues --- 0.11288 0.11788 0.14259 0.15311 0.15530 Eigenvalues --- 0.17857 0.32327 0.33761 0.34345 0.34744 Eigenvalues --- 0.36268 0.36527 0.36567 0.36734 0.36947 Eigenvalues --- 0.36961 0.41889 0.44415 0.47523 0.53873 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.70035153D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38208 -0.42446 -0.06457 0.10694 Iteration 1 RMS(Cart)= 0.00506014 RMS(Int)= 0.00007507 Iteration 2 RMS(Cart)= 0.00002167 RMS(Int)= 0.00007203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007203 Iteration 1 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03385 -0.00020 -0.00024 -0.00037 -0.00061 2.03324 R2 2.61239 0.00013 -0.00016 -0.00012 -0.00033 2.61206 R3 2.60775 0.00044 -0.00042 0.00124 0.00078 2.60854 R4 2.03026 0.00000 -0.00032 0.00013 -0.00019 2.03007 R5 2.02949 0.00038 -0.00078 -0.00057 -0.00139 2.02810 R6 4.15740 -0.00894 0.00000 0.00000 0.00000 4.15740 R7 4.75388 -0.00264 0.00208 -0.00054 0.00162 4.75551 R8 5.00874 -0.00125 0.00886 -0.00155 0.00725 5.01599 R9 2.02761 0.00007 -0.00035 -0.00001 -0.00032 2.02729 R10 2.03043 -0.00005 -0.00018 -0.00012 -0.00030 2.03013 R11 4.15740 -0.00850 0.00000 0.00000 0.00000 4.15740 R12 4.96371 -0.00214 0.01682 0.00669 0.02350 4.98721 R13 2.03410 -0.00022 -0.00032 -0.00045 -0.00077 2.03333 R14 2.60821 0.00018 -0.00082 0.00121 0.00044 2.60866 R15 2.61177 0.00021 -0.00004 0.00032 0.00032 2.61208 R16 2.03053 0.00037 0.00002 -0.00033 -0.00026 2.03026 R17 2.02796 -0.00021 -0.00044 -0.00018 -0.00063 2.02734 R18 2.02866 -0.00028 -0.00045 -0.00041 -0.00086 2.02781 R19 2.03073 0.00049 -0.00003 -0.00035 -0.00034 2.03039 A1 2.05954 -0.00005 0.00144 -0.00032 0.00117 2.06071 A2 2.06036 -0.00024 0.00161 -0.00031 0.00134 2.06171 A3 2.13201 0.00036 -0.00280 0.00005 -0.00283 2.12919 A4 2.08987 0.00043 0.00201 0.00232 0.00433 2.09421 A5 2.09081 -0.00084 -0.00089 -0.00118 -0.00199 2.08882 A6 1.73907 -0.00094 -0.00313 0.00127 -0.00188 1.73718 A7 2.00692 -0.00014 0.00225 -0.00150 0.00103 2.00796 A8 1.73918 -0.00077 -0.00641 -0.00057 -0.00698 1.73220 A9 1.31922 -0.00289 -0.00300 -0.00019 -0.00315 1.31606 A10 2.09593 -0.00071 -0.00203 -0.00220 -0.00419 2.09174 A11 2.09099 0.00044 0.00193 0.00222 0.00414 2.09513 A12 1.74330 -0.00076 -0.00369 0.00015 -0.00354 1.73976 A13 2.00607 0.00006 0.00181 -0.00065 0.00126 2.00733 A14 1.63037 0.00181 0.00330 0.00172 0.00500 1.63538 A15 1.73400 -0.00055 -0.00359 -0.00059 -0.00418 1.72982 A16 1.33419 -0.00192 -0.00561 -0.00275 -0.00833 1.32586 A17 2.05895 0.00004 0.00220 0.00017 0.00232 2.06127 A18 2.05951 -0.00010 0.00144 -0.00014 0.00124 2.06075 A19 2.13100 0.00014 -0.00173 -0.00004 -0.00174 2.12926 A20 1.73945 0.00008 -0.00123 0.00117 -0.00010 1.73935 A21 1.72686 0.00105 0.00250 0.00049 0.00294 1.72979 A22 1.64303 -0.00061 -0.00760 0.00092 -0.00669 1.63634 A23 2.09068 0.00002 0.00245 0.00169 0.00438 2.09507 A24 2.09403 -0.00010 -0.00047 -0.00224 -0.00268 2.09135 A25 2.00771 -0.00016 0.00040 -0.00066 -0.00014 2.00757 A26 1.24968 -0.00124 -0.00484 -0.00150 -0.00629 1.24338 A27 1.73790 0.00026 -0.00177 0.00086 -0.00090 1.73700 A28 1.65554 -0.00071 -0.00572 -0.00355 -0.00930 1.64625 A29 1.73364 0.00060 0.00116 -0.00100 0.00018 1.73382 A30 1.55089 -0.00007 -0.00328 0.00086 -0.00244 1.54845 A31 2.09144 -0.00043 -0.00582 -0.00351 -0.00932 2.08211 A32 2.08958 0.00015 0.00027 -0.00095 -0.00060 2.08898 A33 2.09194 -0.00047 0.00116 0.00120 0.00264 2.09458 A34 2.00287 0.00024 0.00096 0.00140 0.00247 2.00534 D1 -0.25366 0.00016 0.00219 -0.00198 0.00023 -0.25343 D2 -2.91692 0.00149 -0.00733 -0.00074 -0.00805 -2.92498 D3 1.61432 -0.00122 -0.00685 -0.00102 -0.00789 1.60643 D4 -3.12388 -0.00009 0.00080 0.00051 0.00135 -3.12253 D5 0.49604 0.00124 -0.00873 0.00174 -0.00693 0.48911 D6 -1.25589 -0.00147 -0.00825 0.00146 -0.00677 -1.26266 D7 2.92225 -0.00043 0.00566 -0.00026 0.00542 2.92766 D8 0.24640 0.00006 0.00070 0.00144 0.00213 0.24852 D9 -1.61850 0.00106 0.00672 0.00126 0.00802 -1.61048 D10 -0.49084 -0.00015 0.00703 -0.00274 0.00427 -0.48657 D11 3.11649 0.00034 0.00207 -0.00104 0.00098 3.11747 D12 1.25160 0.00134 0.00809 -0.00122 0.00688 1.25847 D13 -2.15919 -0.00101 0.00184 -0.00156 0.00037 -2.15882 D14 1.43905 0.00010 -0.00715 -0.00138 -0.00844 1.43061 D15 0.96162 0.00020 0.00380 -0.00111 0.00271 0.96433 D16 -1.15483 0.00016 0.00528 0.00059 0.00579 -1.14904 D17 3.10213 -0.00003 0.00522 0.00012 0.00528 3.10741 D18 3.10200 0.00012 0.00285 0.00158 0.00458 3.10658 D19 0.98555 0.00009 0.00433 0.00327 0.00766 0.99321 D20 -1.04068 -0.00011 0.00426 0.00281 0.00715 -1.03352 D21 -2.16852 0.00007 0.00543 0.00141 0.00672 -2.16180 D22 2.15648 0.00054 -0.00116 0.00146 0.00019 2.15667 D23 -1.42933 0.00018 0.00363 0.00060 0.00415 -1.42518 D24 0.35022 0.00046 0.00155 0.00068 0.00214 0.35236 D25 -0.95117 0.00027 -0.00426 0.00003 -0.00428 -0.95545 D26 -3.08875 -0.00009 -0.00754 -0.00224 -0.00977 -3.09853 D27 1.16708 0.00004 -0.00690 -0.00183 -0.00867 1.15841 D28 1.16668 -0.00016 -0.00611 -0.00180 -0.00802 1.15866 D29 -0.97090 -0.00052 -0.00939 -0.00407 -0.01352 -0.98442 D30 -2.99825 -0.00039 -0.00875 -0.00366 -0.01241 -3.01066 D31 -3.09243 0.00021 -0.00400 -0.00219 -0.00629 -3.09872 D32 1.05317 -0.00015 -0.00728 -0.00446 -0.01179 1.04138 D33 -0.97417 -0.00002 -0.00664 -0.00405 -0.01069 -0.98486 D34 -0.83161 0.00072 -0.00607 -0.00265 -0.00860 -0.84021 D35 -1.60288 -0.00072 -0.00439 -0.00144 -0.00585 -1.60873 D36 0.25080 0.00060 -0.00134 0.00048 -0.00086 0.24994 D37 2.92573 -0.00001 0.00556 -0.00263 0.00289 2.92863 D38 1.25694 -0.00043 0.00344 -0.00153 0.00190 1.25885 D39 3.11063 0.00089 0.00649 0.00039 0.00689 3.11752 D40 -0.49762 0.00028 0.01339 -0.00272 0.01064 -0.48698 D41 1.59709 0.00041 0.00493 0.00247 0.00741 1.60450 D42 1.19725 0.00029 0.00628 0.00253 0.00877 1.20601 D43 -2.91888 -0.00022 -0.00289 -0.00147 -0.00433 -2.92321 D44 -0.26419 -0.00032 0.00420 0.00270 0.00686 -0.25733 D45 -1.26265 0.00010 -0.00302 0.00252 -0.00051 -1.26316 D46 -1.66250 -0.00002 -0.00167 0.00257 0.00085 -1.66165 D47 0.50456 -0.00053 -0.01084 -0.00143 -0.01224 0.49232 D48 -3.12393 -0.00063 -0.00375 0.00275 -0.00105 -3.12498 D49 0.36259 0.00043 0.00172 0.00069 0.00230 0.36489 D50 -1.49810 -0.00035 0.00077 -0.00158 -0.00097 -1.49907 D51 2.08812 0.00022 -0.00564 0.00182 -0.00383 2.08429 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.020834 0.001800 NO RMS Displacement 0.005058 0.001200 NO Predicted change in Energy=-2.326109D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.715729 -0.414981 -0.037563 2 1 0 1.686621 -0.728077 -0.061426 3 6 0 3.311674 -0.047799 -1.229459 4 1 0 2.841819 -0.295192 -2.163312 5 1 0 4.376845 0.075194 -1.275275 6 6 0 3.271662 -0.099225 1.185826 7 1 0 4.333730 0.023874 1.273874 8 1 0 2.770290 -0.380963 2.093225 9 6 0 3.465067 2.430121 0.032760 10 1 0 4.494840 2.741508 0.051814 11 6 0 2.874210 2.064210 1.225494 12 1 0 3.349334 2.307379 2.157906 13 1 0 1.809968 1.939191 1.277485 14 6 0 2.903721 2.113687 -1.190102 15 1 0 1.840219 1.996794 -1.272435 16 1 0 3.398907 2.401191 -2.099249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075946 0.000000 3 C 1.382241 2.113735 0.000000 4 H 2.132851 2.437170 1.074266 0.000000 5 H 2.128734 3.058754 1.073227 1.811656 0.000000 6 C 1.380379 2.112687 2.416164 3.382291 2.703492 7 H 2.128471 3.058699 2.704886 3.760564 2.550030 8 H 2.131758 2.436667 3.382946 4.258001 3.759772 9 C 2.942968 3.625735 2.785105 3.555067 2.843937 10 H 3.624452 4.465080 3.289646 4.106191 2.980658 11 C 2.786901 3.295967 3.267835 4.129386 3.530997 12 H 3.554263 4.111452 4.125836 5.069898 4.221985 13 H 2.844623 2.987008 3.533839 4.230398 4.071845 14 C 2.785292 3.291028 2.199999 2.598782 2.516507 15 H 2.847470 2.985809 2.519402 2.655196 3.182299 16 H 3.556417 4.108158 2.600326 2.754075 2.654347 6 7 8 9 10 6 C 0.000000 7 H 1.072797 0.000000 8 H 1.074301 1.810959 0.000000 9 C 2.786497 2.843408 3.553931 0.000000 10 H 3.294224 2.984112 4.109897 1.075991 0.000000 11 C 2.199999 2.509086 2.596657 1.380441 2.112509 12 H 2.596674 2.639118 2.750755 2.131832 2.436447 13 H 2.509999 3.168253 2.640220 2.128310 3.058515 14 C 3.267629 3.533189 4.125690 1.382256 2.113806 15 H 3.533465 4.073536 4.224503 2.128716 3.058634 16 H 4.130374 4.231251 5.070737 2.133231 2.438023 11 12 13 14 15 11 C 0.000000 12 H 1.074368 0.000000 13 H 1.072820 1.811174 0.000000 14 C 2.416283 3.383083 2.704761 0.000000 15 H 2.704316 3.760469 2.550750 1.073069 0.000000 16 H 3.382717 4.258477 3.760386 1.074437 1.810156 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 1.439654 -0.001013 0.305239 2 1 0 1.802683 -0.003782 1.318088 3 6 0 1.069296 -1.208553 -0.256252 4 1 0 1.358847 -2.130350 0.213320 5 1 0 0.895829 -1.272066 -1.313461 6 6 0 1.071546 1.207604 -0.250807 7 1 0 0.895294 1.277955 -1.306686 8 1 0 1.358007 2.127637 0.224167 9 6 0 -1.439267 0.000375 -0.305394 10 1 0 -1.800521 -0.001638 -1.318927 11 6 0 -1.070444 1.208654 0.251065 12 1 0 -1.356000 2.129023 -0.223956 13 1 0 -0.895128 1.278368 1.307166 14 6 0 -1.070231 -1.207624 0.256017 15 1 0 -0.900227 -1.272368 1.313554 16 1 0 -1.362114 -2.129434 -0.212474 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5606511 3.6651095 2.3305430 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 227.7237032860 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\chair transition state opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000052 -0.000082 0.001614 Ang= -0.19 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) = -231.615177981 A.U. after 10 cycles NFock= 10 Conv=0.97D-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 0.000058016 -0.000180101 -0.000472679 2 1 -0.000031929 0.000006301 0.000025704 3 6 -0.002393810 0.011570085 0.000583612 4 1 0.000066034 0.000058486 -0.000022117 5 1 -0.000243122 0.000130336 -0.000128532 6 6 -0.001886166 0.010734925 0.000461295 7 1 0.000068782 -0.000148038 -0.000056992 8 1 0.000049821 -0.000010900 -0.000018570 9 6 0.000033245 0.000110703 -0.000387123 10 1 -0.000001575 0.000042593 -0.000005961 11 6 0.001871176 -0.010679728 -0.000016505 12 1 -0.000077457 -0.000017758 -0.000060871 13 1 -0.000052868 0.000111252 -0.000016329 14 6 0.002334685 -0.011119260 -0.000043065 15 1 0.000079972 -0.000391538 0.000038159 16 1 0.000125197 -0.000217358 0.000119973 ------------------------------------------------------------------- Cartesian Forces: Max 0.011570085 RMS 0.003248138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008490998 RMS 0.001346849 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -3.58D-05 DEPred=-2.33D-05 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 5.88D-02 DXNew= 1.5014D+00 1.7632D-01 Trust test= 1.54D+00 RLast= 5.88D-02 DXMaxT set to 8.93D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00863 0.01303 0.01956 0.02257 0.02311 Eigenvalues --- 0.03036 0.03303 0.04127 0.04379 0.04796 Eigenvalues --- 0.04985 0.05170 0.06393 0.07053 0.07173 Eigenvalues --- 0.07787 0.08071 0.08275 0.08379 0.08991 Eigenvalues --- 0.11266 0.11798 0.14300 0.15315 0.15528 Eigenvalues --- 0.17832 0.31910 0.33730 0.34270 0.34725 Eigenvalues --- 0.36258 0.36525 0.36574 0.36723 0.36861 Eigenvalues --- 0.36968 0.41881 0.44480 0.47499 0.54312 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.49347027D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41645 -0.47153 -0.05119 0.16724 -0.06097 Iteration 1 RMS(Cart)= 0.00123243 RMS(Int)= 0.00003376 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00003374 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003374 Iteration 1 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03324 0.00003 -0.00015 0.00020 0.00005 2.03329 R2 2.61206 -0.00011 -0.00042 -0.00034 -0.00074 2.61132 R3 2.60854 0.00017 0.00039 0.00037 0.00078 2.60932 R4 2.03007 -0.00002 -0.00005 -0.00003 -0.00009 2.02998 R5 2.02810 0.00082 -0.00043 0.00007 -0.00036 2.02775 R6 4.15740 -0.00849 0.00000 0.00000 0.00000 4.15740 R7 4.75551 -0.00249 -0.00206 -0.00075 -0.00283 4.75268 R8 5.01599 -0.00123 -0.00322 -0.00298 -0.00616 5.00983 R9 2.02729 0.00028 0.00002 0.00005 0.00005 2.02735 R10 2.03013 -0.00004 -0.00014 0.00000 -0.00014 2.02999 R11 4.15740 -0.00826 0.00000 0.00000 0.00000 4.15740 R12 4.98721 -0.00225 0.00123 0.00255 0.00381 4.99102 R13 2.03333 0.00001 -0.00022 0.00019 -0.00003 2.03330 R14 2.60866 0.00003 0.00025 0.00045 0.00068 2.60934 R15 2.61208 -0.00022 -0.00009 -0.00057 -0.00068 2.61140 R16 2.03026 0.00044 -0.00030 0.00001 -0.00031 2.02995 R17 2.02734 0.00004 -0.00007 0.00017 0.00010 2.02744 R18 2.02781 -0.00004 -0.00022 0.00000 -0.00022 2.02759 R19 2.03039 0.00054 -0.00027 -0.00009 -0.00039 2.03001 A1 2.06071 0.00003 0.00033 0.00021 0.00052 2.06124 A2 2.06171 -0.00020 0.00034 -0.00027 0.00005 2.06176 A3 2.12919 0.00022 -0.00099 0.00009 -0.00086 2.12833 A4 2.09421 0.00022 0.00134 -0.00029 0.00106 2.09527 A5 2.08882 -0.00067 -0.00021 0.00052 0.00025 2.08907 A6 1.73718 -0.00082 0.00068 0.00027 0.00096 1.73814 A7 2.00796 -0.00015 -0.00046 -0.00007 -0.00066 2.00730 A8 1.73220 -0.00049 -0.00086 -0.00021 -0.00105 1.73115 A9 1.31606 -0.00270 0.00051 0.00086 0.00136 1.31742 A10 2.09174 -0.00056 -0.00100 0.00007 -0.00096 2.09078 A11 2.09513 0.00023 0.00123 -0.00062 0.00062 2.09575 A12 1.73976 -0.00061 0.00014 -0.00037 -0.00023 1.73954 A13 2.00733 0.00005 -0.00012 0.00008 -0.00009 2.00724 A14 1.63538 0.00166 0.00017 0.00102 0.00117 1.63654 A15 1.72982 -0.00040 -0.00051 0.00050 0.00001 1.72983 A16 1.32586 -0.00176 -0.00106 -0.00090 -0.00196 1.32390 A17 2.06127 0.00001 0.00074 -0.00018 0.00058 2.06185 A18 2.06075 -0.00001 0.00030 0.00008 0.00040 2.06115 A19 2.12926 0.00004 -0.00101 0.00019 -0.00084 2.12843 A20 1.73935 0.00009 0.00058 -0.00034 0.00027 1.73962 A21 1.72979 0.00104 -0.00049 0.00033 -0.00015 1.72965 A22 1.63634 -0.00042 -0.00006 0.00088 0.00083 1.63716 A23 2.09507 -0.00013 0.00100 -0.00050 0.00041 2.09548 A24 2.09135 -0.00002 -0.00115 0.00045 -0.00071 2.09064 A25 2.00757 -0.00017 0.00027 -0.00031 -0.00013 2.00744 A26 1.24338 -0.00117 -0.00039 -0.00025 -0.00067 1.24271 A27 1.73700 0.00033 0.00031 0.00015 0.00044 1.73744 A28 1.64625 -0.00048 -0.00233 -0.00161 -0.00393 1.64231 A29 1.73382 0.00062 -0.00108 -0.00055 -0.00164 1.73218 A30 1.54845 0.00000 -0.00020 0.00069 0.00048 1.54893 A31 2.08211 -0.00012 -0.00205 -0.00163 -0.00368 2.07843 A32 2.08898 0.00013 -0.00041 0.00085 0.00038 2.08936 A33 2.09458 -0.00047 0.00058 -0.00002 0.00045 2.09503 A34 2.00534 0.00012 0.00145 0.00008 0.00145 2.00679 D1 -0.25343 0.00005 -0.00075 0.00067 -0.00009 -0.25352 D2 -2.92498 0.00153 -0.00173 0.00028 -0.00148 -2.92646 D3 1.60643 -0.00100 -0.00086 0.00049 -0.00036 1.60607 D4 -3.12253 -0.00015 0.00053 0.00056 0.00108 -3.12145 D5 0.48911 0.00133 -0.00046 0.00018 -0.00031 0.48880 D6 -1.26266 -0.00120 0.00042 0.00039 0.00081 -1.26186 D7 2.92766 -0.00050 0.00079 -0.00065 0.00014 2.92781 D8 0.24852 0.00015 0.00071 0.00049 0.00121 0.24973 D9 -1.61048 0.00095 0.00080 0.00035 0.00113 -1.60935 D10 -0.48657 -0.00027 -0.00049 -0.00048 -0.00096 -0.48753 D11 3.11747 0.00038 -0.00057 0.00067 0.00011 3.11758 D12 1.25847 0.00118 -0.00048 0.00052 0.00003 1.25850 D13 -2.15882 -0.00099 -0.00061 0.00010 -0.00054 -2.15936 D14 1.43061 0.00031 -0.00205 -0.00020 -0.00230 1.42831 D15 0.96433 0.00020 0.00068 -0.00108 -0.00039 0.96394 D16 -1.14904 0.00011 0.00163 -0.00159 0.00008 -1.14896 D17 3.10741 -0.00001 0.00093 -0.00123 -0.00028 3.10713 D18 3.10658 0.00004 0.00213 -0.00137 0.00070 3.10728 D19 0.99321 -0.00005 0.00308 -0.00188 0.00117 0.99438 D20 -1.03352 -0.00017 0.00238 -0.00151 0.00081 -1.03271 D21 -2.16180 -0.00003 0.00162 -0.00138 0.00027 -2.16153 D22 2.15667 0.00062 0.00069 0.00010 0.00082 2.15749 D23 -1.42518 0.00005 0.00113 -0.00117 0.00000 -1.42518 D24 0.35236 0.00043 0.00065 -0.00010 0.00057 0.35293 D25 -0.95545 0.00014 -0.00084 -0.00089 -0.00173 -0.95718 D26 -3.09853 -0.00007 -0.00183 -0.00036 -0.00220 -3.10073 D27 1.15841 0.00004 -0.00189 -0.00027 -0.00222 1.15619 D28 1.15866 -0.00014 -0.00188 -0.00064 -0.00248 1.15618 D29 -0.98442 -0.00035 -0.00287 -0.00011 -0.00295 -0.98737 D30 -3.01066 -0.00025 -0.00293 -0.00003 -0.00297 -3.01363 D31 -3.09872 0.00020 -0.00209 -0.00027 -0.00232 -3.10104 D32 1.04138 -0.00001 -0.00308 0.00026 -0.00279 1.03859 D33 -0.98486 0.00009 -0.00314 0.00034 -0.00281 -0.98767 D34 -0.84021 0.00082 -0.00232 0.00028 -0.00207 -0.84228 D35 -1.60873 -0.00059 -0.00062 0.00024 -0.00038 -1.60911 D36 0.24994 0.00068 -0.00046 0.00024 -0.00024 0.24971 D37 2.92863 -0.00015 -0.00061 -0.00072 -0.00133 2.92730 D38 1.25885 -0.00043 -0.00031 0.00062 0.00031 1.25916 D39 3.11752 0.00084 -0.00015 0.00062 0.00046 3.11798 D40 -0.48698 0.00001 -0.00030 -0.00034 -0.00063 -0.48761 D41 1.60450 0.00034 0.00106 0.00072 0.00178 1.60628 D42 1.20601 0.00011 0.00113 0.00034 0.00147 1.20748 D43 -2.92321 0.00001 -0.00162 -0.00086 -0.00251 -2.92572 D44 -0.25733 -0.00046 0.00198 0.00130 0.00330 -0.25402 D45 -1.26316 0.00017 0.00068 0.00038 0.00106 -1.26210 D46 -1.66165 -0.00006 0.00074 -0.00001 0.00075 -1.66090 D47 0.49232 -0.00015 -0.00200 -0.00121 -0.00322 0.48909 D48 -3.12498 -0.00063 0.00159 0.00095 0.00259 -3.12240 D49 0.36489 0.00043 0.00065 -0.00015 0.00052 0.36541 D50 -1.49907 -0.00032 -0.00014 0.00021 0.00015 -1.49892 D51 2.08429 0.00043 0.00042 0.00093 0.00135 2.08564 Item Value Threshold Converged? Maximum Force 0.000278 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.005151 0.001800 NO RMS Displacement 0.001233 0.001200 NO Predicted change in Energy=-2.604085D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.715076 -0.415334 -0.037525 2 1 0 1.685720 -0.727759 -0.060674 3 6 0 3.310610 -0.047616 -1.229006 4 1 0 2.841096 -0.293393 -2.163404 5 1 0 4.375504 0.076028 -1.275079 6 6 0 3.272124 -0.099264 1.185741 7 1 0 4.334449 0.023089 1.272064 8 1 0 2.772183 -0.380900 2.093871 9 6 0 3.465615 2.430700 0.032796 10 1 0 4.495075 2.743041 0.052247 11 6 0 2.873791 2.064014 1.225231 12 1 0 3.347537 2.307023 2.158199 13 1 0 1.809372 1.939453 1.275769 14 6 0 2.904543 2.114228 -1.189773 15 1 0 1.841507 1.994069 -1.271908 16 1 0 3.400434 2.399533 -2.098987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075973 0.000000 3 C 1.381849 2.113732 0.000000 4 H 2.133099 2.438245 1.074220 0.000000 5 H 2.128379 3.058724 1.073037 1.811078 0.000000 6 C 1.380791 2.113110 2.415607 3.382343 2.702556 7 H 2.128288 3.058713 2.703442 3.759349 2.548024 8 H 2.132439 2.437781 3.382676 4.258732 3.758889 9 C 2.944174 3.626654 2.785358 3.554433 2.843047 10 H 3.626540 4.466730 3.291251 4.106664 2.981451 11 C 2.786918 3.295309 3.266967 4.128109 3.529700 12 H 3.554214 4.110344 4.125390 5.069013 4.221546 13 H 2.844304 2.985865 3.532147 4.228234 4.069916 14 C 2.786083 3.292003 2.200000 2.597811 2.515008 15 H 2.844652 2.983237 2.515667 2.650740 3.178055 16 H 3.555674 4.107910 2.598744 2.751156 2.651087 6 7 8 9 10 6 C 0.000000 7 H 1.072826 0.000000 8 H 1.074225 1.810870 0.000000 9 C 2.787012 2.843809 3.554430 0.000000 10 H 3.295318 2.985280 4.110425 1.075976 0.000000 11 C 2.200000 2.510197 2.596625 1.380803 2.113181 12 H 2.596454 2.641133 2.749563 2.132270 2.437620 13 H 2.510800 3.169934 2.642032 2.128250 3.058720 14 C 3.267680 3.532441 4.126197 1.381894 2.113720 15 H 3.531111 4.070788 4.223163 2.128526 3.058720 16 H 4.129151 4.228931 5.070066 2.133007 2.438041 11 12 13 14 15 11 C 0.000000 12 H 1.074205 0.000000 13 H 1.072874 1.811006 0.000000 14 C 2.415722 3.382651 2.703488 0.000000 15 H 2.703000 3.759215 2.548465 1.072954 0.000000 16 H 3.382359 4.258519 3.759273 1.074233 1.810723 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 1.440239 -0.002308 0.305241 2 1 0 1.803014 -0.004705 1.318210 3 6 0 1.068042 -1.209101 -0.255673 4 1 0 1.355340 -2.131742 0.213520 5 1 0 0.893448 -1.272716 -1.312499 6 6 0 1.072620 1.206498 -0.251741 7 1 0 0.896761 1.275301 -1.307817 8 1 0 1.359919 2.126979 0.221686 9 6 0 -1.439920 0.001632 -0.305353 10 1 0 -1.802542 0.000333 -1.318383 11 6 0 -1.068955 1.209306 0.251892 12 1 0 -1.353666 2.130512 -0.221644 13 1 0 -0.893558 1.277397 1.308140 14 6 0 -1.071719 -1.206411 0.255618 15 1 0 -0.898100 -1.271060 1.312456 16 1 0 -1.362461 -2.127991 -0.213569 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5622260 3.6643006 2.3306624 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 227.7318690877 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\chair transition state opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000132 0.000464 Ang= 0.06 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) = -231.615182892 A.U. after 9 cycles NFock= 9 Conv=0.78D-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 0.000026769 -0.000008605 -0.000263144 2 1 0.000001115 -0.000018285 0.000010703 3 6 -0.002234387 0.011320924 0.000381550 4 1 -0.000025002 -0.000000950 -0.000003824 5 1 -0.000091431 0.000083592 -0.000083969 6 6 -0.001919172 0.010946865 0.000319784 7 1 0.000056983 -0.000108577 -0.000009436 8 1 -0.000009180 -0.000057531 -0.000010240 9 6 -0.000096930 0.000062516 -0.000275609 10 1 0.000000071 0.000003429 0.000019016 11 6 0.001915429 -0.010901538 -0.000112077 12 1 -0.000006442 0.000052460 0.000021946 13 1 -0.000015853 0.000078238 0.000008513 14 6 0.002303678 -0.011242697 0.000035254 15 1 0.000023494 -0.000141448 -0.000031503 16 1 0.000070857 -0.000068394 -0.000006964 ------------------------------------------------------------------- Cartesian Forces: Max 0.011320924 RMS 0.003264056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008426913 RMS 0.001349409 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -4.91D-06 DEPred=-2.60D-06 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 1.5014D+00 4.6366D-02 Trust test= 1.89D+00 RLast= 1.55D-02 DXMaxT set to 8.93D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00797 0.01162 0.01835 0.02192 0.02311 Eigenvalues --- 0.02560 0.03366 0.03966 0.04358 0.04798 Eigenvalues --- 0.04966 0.05138 0.06270 0.06678 0.07130 Eigenvalues --- 0.07560 0.07889 0.08134 0.08388 0.08974 Eigenvalues --- 0.11296 0.11549 0.14355 0.15352 0.15493 Eigenvalues --- 0.17766 0.31557 0.33808 0.34418 0.34801 Eigenvalues --- 0.36285 0.36524 0.36583 0.36698 0.36886 Eigenvalues --- 0.37002 0.41495 0.41925 0.47509 0.54286 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.53609902D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.88203 -0.94077 0.02151 0.08543 -0.04820 Iteration 1 RMS(Cart)= 0.00126156 RMS(Int)= 0.00000544 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000532 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000532 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03329 0.00000 0.00009 -0.00008 0.00001 2.03331 R2 2.61132 -0.00001 -0.00048 -0.00034 -0.00082 2.61050 R3 2.60932 0.00009 0.00067 0.00014 0.00080 2.61012 R4 2.02998 0.00001 -0.00002 0.00007 0.00005 2.03003 R5 2.02775 0.00086 -0.00009 -0.00005 -0.00014 2.02761 R6 4.15740 -0.00839 0.00000 0.00000 0.00000 4.15740 R7 4.75268 -0.00242 -0.00123 -0.00120 -0.00243 4.75025 R8 5.00983 -0.00111 -0.00377 -0.00239 -0.00617 5.00366 R9 2.02735 0.00030 0.00010 0.00004 0.00014 2.02749 R10 2.02999 0.00001 -0.00007 0.00008 0.00001 2.03000 R11 4.15740 -0.00843 0.00000 0.00000 0.00000 4.15740 R12 4.99102 -0.00231 0.00375 0.00103 0.00478 4.99580 R13 2.03330 0.00000 0.00004 -0.00007 -0.00003 2.03327 R14 2.60934 -0.00003 0.00069 0.00005 0.00074 2.61007 R15 2.61140 -0.00013 -0.00051 -0.00032 -0.00083 2.61057 R16 2.02995 0.00056 -0.00017 0.00022 0.00004 2.03000 R17 2.02744 0.00001 0.00015 -0.00010 0.00005 2.02749 R18 2.02759 -0.00001 -0.00009 -0.00003 -0.00012 2.02747 R19 2.03001 0.00064 -0.00026 0.00021 -0.00004 2.02996 A1 2.06124 0.00000 0.00021 -0.00002 0.00018 2.06142 A2 2.06176 -0.00020 -0.00021 -0.00009 -0.00030 2.06146 A3 2.12833 0.00026 -0.00022 0.00027 0.00004 2.12837 A4 2.09527 0.00021 0.00045 -0.00031 0.00015 2.09542 A5 2.08907 -0.00066 0.00018 0.00040 0.00058 2.08965 A6 1.73814 -0.00088 0.00086 -0.00017 0.00069 1.73884 A7 2.00730 -0.00013 -0.00067 0.00040 -0.00027 2.00703 A8 1.73115 -0.00044 -0.00017 -0.00027 -0.00044 1.73070 A9 1.31742 -0.00267 0.00087 0.00095 0.00182 1.31924 A10 2.09078 -0.00057 -0.00059 0.00020 -0.00040 2.09039 A11 2.09575 0.00021 0.00013 -0.00049 -0.00036 2.09539 A12 1.73954 -0.00057 -0.00005 -0.00025 -0.00030 1.73924 A13 2.00724 0.00007 -0.00020 0.00009 -0.00011 2.00713 A14 1.63654 0.00166 0.00123 0.00041 0.00166 1.63820 A15 1.72983 -0.00040 0.00032 0.00033 0.00065 1.73048 A16 1.32390 -0.00175 -0.00153 -0.00032 -0.00185 1.32205 A17 2.06185 -0.00005 0.00009 -0.00038 -0.00029 2.06156 A18 2.06115 -0.00001 0.00014 -0.00003 0.00011 2.06126 A19 2.12843 0.00010 -0.00025 0.00043 0.00018 2.12860 A20 1.73962 0.00008 0.00028 -0.00048 -0.00021 1.73941 A21 1.72965 0.00107 0.00028 0.00012 0.00040 1.73005 A22 1.63716 -0.00043 0.00131 0.00018 0.00149 1.63865 A23 2.09548 -0.00013 -0.00002 -0.00014 -0.00018 2.09529 A24 2.09064 -0.00002 -0.00040 0.00007 -0.00033 2.09030 A25 2.00744 -0.00017 -0.00039 0.00017 -0.00021 2.00722 A26 1.24271 -0.00122 -0.00057 -0.00011 -0.00068 1.24204 A27 1.73744 0.00027 0.00061 0.00021 0.00082 1.73827 A28 1.64231 -0.00034 -0.00255 -0.00058 -0.00312 1.63919 A29 1.73218 0.00063 -0.00094 -0.00024 -0.00118 1.73100 A30 1.54893 -0.00003 0.00097 0.00061 0.00158 1.55051 A31 2.07843 0.00002 -0.00247 -0.00054 -0.00301 2.07542 A32 2.08936 0.00009 0.00034 0.00035 0.00069 2.09005 A33 2.09503 -0.00040 0.00023 0.00006 0.00027 2.09530 A34 2.00679 0.00006 0.00070 -0.00015 0.00055 2.00734 D1 -0.25352 0.00008 -0.00031 0.00123 0.00092 -0.25260 D2 -2.92646 0.00150 -0.00003 -0.00007 -0.00011 -2.92656 D3 1.60607 -0.00095 0.00020 0.00070 0.00089 1.60697 D4 -3.12145 -0.00016 0.00065 0.00061 0.00126 -3.12019 D5 0.48880 0.00126 0.00092 -0.00069 0.00023 0.48903 D6 -1.26186 -0.00120 0.00116 0.00008 0.00123 -1.26063 D7 2.92781 -0.00053 -0.00066 -0.00025 -0.00092 2.92689 D8 0.24973 0.00016 0.00101 0.00021 0.00122 0.25095 D9 -1.60935 0.00094 0.00062 0.00014 0.00076 -1.60859 D10 -0.48753 -0.00025 -0.00156 0.00038 -0.00118 -0.48871 D11 3.11758 0.00043 0.00011 0.00084 0.00095 3.11853 D12 1.25850 0.00121 -0.00028 0.00077 0.00049 1.25899 D13 -2.15936 -0.00091 -0.00057 0.00065 0.00007 -2.15929 D14 1.42831 0.00035 -0.00059 -0.00041 -0.00100 1.42731 D15 0.96394 0.00014 -0.00103 -0.00100 -0.00203 0.96191 D16 -1.14896 0.00008 -0.00090 -0.00125 -0.00215 -1.15111 D17 3.10713 -0.00001 -0.00092 -0.00094 -0.00186 3.10528 D18 3.10728 -0.00004 -0.00034 -0.00145 -0.00180 3.10548 D19 0.99438 -0.00010 -0.00021 -0.00171 -0.00192 0.99246 D20 -1.03271 -0.00019 -0.00023 -0.00140 -0.00163 -1.03434 D21 -2.16153 -0.00003 -0.00068 -0.00098 -0.00165 -2.16318 D22 2.15749 0.00068 0.00074 -0.00002 0.00072 2.15820 D23 -1.42518 0.00007 -0.00076 -0.00061 -0.00137 -1.42655 D24 0.35293 0.00045 0.00016 -0.00002 0.00015 0.35307 D25 -0.95718 0.00017 -0.00101 -0.00048 -0.00148 -0.95866 D26 -3.10073 -0.00005 -0.00112 -0.00022 -0.00134 -3.10207 D27 1.15619 0.00006 -0.00106 -0.00045 -0.00150 1.15469 D28 1.15618 -0.00012 -0.00133 -0.00022 -0.00154 1.15464 D29 -0.98737 -0.00034 -0.00144 0.00003 -0.00141 -0.98877 D30 -3.01363 -0.00023 -0.00138 -0.00019 -0.00157 -3.01519 D31 -3.10104 0.00024 -0.00122 0.00001 -0.00120 -3.10225 D32 1.03859 0.00002 -0.00133 0.00026 -0.00107 1.03752 D33 -0.98767 0.00013 -0.00127 0.00004 -0.00123 -0.98890 D34 -0.84228 0.00086 -0.00072 0.00018 -0.00055 -0.84284 D35 -1.60911 -0.00058 -0.00008 0.00025 0.00017 -1.60894 D36 0.24971 0.00072 0.00041 0.00004 0.00045 0.25016 D37 2.92730 -0.00012 -0.00170 0.00032 -0.00138 2.92592 D38 1.25916 -0.00041 -0.00016 0.00032 0.00016 1.25932 D39 3.11798 0.00090 0.00033 0.00011 0.00045 3.11842 D40 -0.48761 0.00006 -0.00177 0.00039 -0.00138 -0.48900 D41 1.60628 0.00032 0.00126 0.00021 0.00147 1.60775 D42 1.20748 0.00007 0.00091 -0.00013 0.00080 1.20828 D43 -2.92572 0.00011 -0.00129 -0.00025 -0.00153 -2.92725 D44 -0.25402 -0.00048 0.00192 0.00035 0.00227 -0.25176 D45 -1.26210 0.00015 0.00134 0.00020 0.00154 -1.26056 D46 -1.66090 -0.00010 0.00100 -0.00014 0.00086 -1.66003 D47 0.48909 -0.00006 -0.00120 -0.00026 -0.00146 0.48763 D48 -3.12240 -0.00065 0.00201 0.00033 0.00233 -3.12007 D49 0.36541 0.00044 0.00013 -0.00008 0.00006 0.36547 D50 -1.49892 -0.00032 -0.00035 0.00047 0.00011 -1.49881 D51 2.08564 0.00044 0.00167 0.00022 0.00189 2.08753 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.004913 0.001800 NO RMS Displacement 0.001261 0.001200 NO Predicted change in Energy=-1.347843D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.715047 -0.415372 -0.037462 2 1 0 1.685672 -0.727833 -0.059580 3 6 0 3.309390 -0.047645 -1.229034 4 1 0 2.838773 -0.292525 -2.163144 5 1 0 4.374118 0.076248 -1.276567 6 6 0 3.273047 -0.099006 1.185774 7 1 0 4.335617 0.022517 1.271156 8 1 0 2.773989 -0.381703 2.094068 9 6 0 3.465435 2.431157 0.033028 10 1 0 4.494691 2.744058 0.053489 11 6 0 2.872875 2.063931 1.225382 12 1 0 3.345811 2.307611 2.158611 13 1 0 1.808314 1.940054 1.275177 14 6 0 2.905726 2.114647 -1.189659 15 1 0 1.843096 1.992396 -1.273113 16 1 0 3.403034 2.398379 -2.098563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075981 0.000000 3 C 1.381416 2.113466 0.000000 4 H 2.132820 2.438056 1.074248 0.000000 5 H 2.128283 3.058651 1.072966 1.810883 0.000000 6 C 1.381216 2.113313 2.415627 3.382498 2.702997 7 H 2.128492 3.058774 2.703519 3.759549 2.548580 8 H 2.132611 2.437712 3.382492 4.258638 3.759164 9 C 2.944619 3.627031 2.785967 3.554479 2.843649 10 H 3.627314 4.467371 3.292934 4.108085 2.983421 11 C 2.786867 3.294621 3.267025 4.127487 3.530490 12 H 3.554608 4.109788 4.126100 5.069059 4.223369 13 H 2.844858 2.985673 3.532033 4.227092 4.070446 14 C 2.786558 3.293221 2.200000 2.597428 2.513722 15 H 2.843321 2.982799 2.512713 2.646581 3.174541 16 H 3.555089 4.108527 2.597670 2.750186 2.647825 6 7 8 9 10 6 C 0.000000 7 H 1.072899 0.000000 8 H 1.074232 1.810873 0.000000 9 C 2.787035 2.844596 3.555020 0.000000 10 H 3.295072 2.985767 4.110372 1.075962 0.000000 11 C 2.200001 2.511788 2.597213 1.381192 2.113337 12 H 2.596828 2.643662 2.750192 2.132529 2.437612 13 H 2.512211 3.172417 2.644554 2.128420 3.058688 14 C 3.267700 3.532308 4.126981 1.381454 2.113382 15 H 3.530559 4.070183 4.223838 2.128497 3.058730 16 H 4.128038 4.227226 5.069784 2.132756 2.437732 11 12 13 14 15 11 C 0.000000 12 H 1.074228 0.000000 13 H 1.072901 1.810926 0.000000 14 C 2.415796 3.382576 2.703741 0.000000 15 H 2.703338 3.759554 2.549065 1.072890 0.000000 16 H 3.382534 4.258527 3.759697 1.074210 1.810966 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 1.440422 -0.001594 0.305060 2 1 0 1.803339 -0.002764 1.317988 3 6 0 1.068798 -1.208653 -0.254596 4 1 0 1.355756 -2.130860 0.215720 5 1 0 0.893894 -1.273835 -1.311201 6 6 0 1.071803 1.206972 -0.252835 7 1 0 0.896616 1.274743 -1.309163 8 1 0 1.359722 2.127775 0.219604 9 6 0 -1.440305 0.001088 -0.305008 10 1 0 -1.803620 0.000595 -1.317774 11 6 0 -1.069283 1.208894 0.252881 12 1 0 -1.355140 2.130212 -0.219798 13 1 0 -0.894451 1.276335 1.309291 14 6 0 -1.071469 -1.206901 0.254578 15 1 0 -0.895592 -1.272729 1.310906 16 1 0 -1.360324 -2.128310 -0.216053 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5622922 3.6639189 2.3303715 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 227.7277214556 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\chair transition state opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 -0.000054 -0.000230 Ang= 0.03 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) = -231.615184888 A.U. after 9 cycles NFock= 9 Conv=0.43D-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 0.000006387 0.000053080 -0.000027998 2 1 0.000002334 -0.000014806 0.000000739 3 6 -0.002051944 0.011080787 0.000206006 4 1 -0.000030895 -0.000004027 0.000014805 5 1 -0.000038214 0.000054277 -0.000038365 6 6 -0.002019272 0.011083224 0.000210928 7 1 0.000007166 -0.000038320 -0.000003274 8 1 -0.000012973 -0.000029721 -0.000002329 9 6 -0.000055848 0.000030171 -0.000085465 10 1 0.000016742 -0.000004931 0.000009237 11 6 0.002015052 -0.011075471 -0.000179216 12 1 -0.000002622 0.000051162 0.000004279 13 1 -0.000001149 0.000005178 0.000010402 14 6 0.002159034 -0.011224358 -0.000075066 15 1 -0.000013469 0.000023234 -0.000031302 16 1 0.000019670 0.000010520 -0.000013380 ------------------------------------------------------------------- Cartesian Forces: Max 0.011224358 RMS 0.003264196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008586124 RMS 0.001352051 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -2.00D-06 DEPred=-1.35D-06 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 1.5014D+00 4.1660D-02 Trust test= 1.48D+00 RLast= 1.39D-02 DXMaxT set to 8.93D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00738 0.01029 0.01733 0.02137 0.02310 Eigenvalues --- 0.02347 0.03319 0.03899 0.04257 0.04788 Eigenvalues --- 0.05006 0.05302 0.06389 0.06765 0.07181 Eigenvalues --- 0.07683 0.07900 0.08171 0.08389 0.09067 Eigenvalues --- 0.11215 0.11497 0.14476 0.15351 0.15490 Eigenvalues --- 0.17731 0.31469 0.33850 0.34315 0.34800 Eigenvalues --- 0.36292 0.36532 0.36590 0.36735 0.36890 Eigenvalues --- 0.37024 0.40258 0.41942 0.47536 0.54370 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.08952810D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56214 -0.82507 0.24603 0.02318 -0.00628 Iteration 1 RMS(Cart)= 0.00067782 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000097 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03331 0.00000 0.00001 0.00001 0.00001 2.03332 R2 2.61050 0.00011 -0.00025 0.00004 -0.00022 2.61028 R3 2.61012 -0.00003 0.00022 -0.00001 0.00021 2.61033 R4 2.03003 0.00000 0.00005 -0.00004 0.00001 2.03005 R5 2.02761 0.00083 0.00005 -0.00012 -0.00007 2.02755 R6 4.15740 -0.00827 0.00000 0.00000 0.00000 4.15740 R7 4.75025 -0.00236 -0.00043 -0.00071 -0.00114 4.74911 R8 5.00366 -0.00103 -0.00152 -0.00095 -0.00247 5.00120 R9 2.02749 0.00030 0.00007 -0.00006 0.00002 2.02750 R10 2.03000 0.00001 0.00005 0.00000 0.00004 2.03005 R11 4.15740 -0.00859 0.00000 0.00000 0.00000 4.15740 R12 4.99580 -0.00241 0.00188 0.00036 0.00224 4.99803 R13 2.03327 0.00001 0.00000 0.00005 0.00006 2.03333 R14 2.61007 -0.00010 0.00022 0.00002 0.00024 2.61031 R15 2.61057 -0.00002 -0.00029 -0.00007 -0.00035 2.61022 R16 2.03000 0.00056 0.00011 -0.00009 0.00002 2.03002 R17 2.02749 0.00000 0.00001 0.00001 0.00002 2.02751 R18 2.02747 0.00001 0.00001 0.00002 0.00002 2.02749 R19 2.02996 0.00062 0.00008 -0.00004 0.00004 2.03001 A1 2.06142 -0.00001 -0.00004 -0.00004 -0.00008 2.06134 A2 2.06146 -0.00019 -0.00018 -0.00006 -0.00024 2.06122 A3 2.12837 0.00027 0.00026 0.00012 0.00038 2.12874 A4 2.09542 0.00021 -0.00026 -0.00002 -0.00028 2.09513 A5 2.08965 -0.00065 0.00026 0.00020 0.00046 2.09011 A6 1.73884 -0.00093 0.00011 -0.00004 0.00007 1.73890 A7 2.00703 -0.00012 0.00003 0.00003 0.00007 2.00710 A8 1.73070 -0.00042 0.00008 -0.00007 0.00001 1.73071 A9 1.31924 -0.00265 0.00059 0.00047 0.00106 1.32030 A10 2.09039 -0.00059 0.00006 -0.00005 0.00001 2.09040 A11 2.09539 0.00022 -0.00042 0.00006 -0.00036 2.09502 A12 1.73924 -0.00052 -0.00011 -0.00005 -0.00016 1.73908 A13 2.00713 0.00008 -0.00003 0.00000 -0.00004 2.00709 A14 1.63820 0.00166 0.00067 0.00002 0.00069 1.63889 A15 1.73048 -0.00042 0.00037 0.00002 0.00039 1.73087 A16 1.32205 -0.00175 -0.00054 -0.00009 -0.00063 1.32142 A17 2.06156 -0.00005 -0.00033 0.00008 -0.00025 2.06131 A18 2.06126 -0.00001 -0.00005 0.00005 0.00000 2.06126 A19 2.12860 0.00011 0.00032 -0.00012 0.00020 2.12880 A20 1.73941 0.00011 -0.00018 -0.00007 -0.00025 1.73916 A21 1.73005 0.00110 0.00034 0.00011 0.00045 1.73050 A22 1.63865 -0.00047 0.00062 -0.00012 0.00050 1.63915 A23 2.09529 -0.00015 -0.00026 -0.00008 -0.00035 2.09495 A24 2.09030 -0.00001 0.00003 0.00008 0.00012 2.09042 A25 2.00722 -0.00017 -0.00010 0.00004 -0.00007 2.00716 A26 1.24204 -0.00125 -0.00025 -0.00016 -0.00040 1.24163 A27 1.73827 0.00022 0.00037 0.00016 0.00054 1.73880 A28 1.63919 -0.00024 -0.00063 0.00009 -0.00054 1.63865 A29 1.73100 0.00065 -0.00015 0.00004 -0.00010 1.73089 A30 1.55051 -0.00007 0.00081 0.00027 0.00108 1.55159 A31 2.07542 0.00011 -0.00066 0.00012 -0.00054 2.07488 A32 2.09005 0.00006 0.00029 0.00004 0.00033 2.09038 A33 2.09530 -0.00038 0.00000 -0.00013 -0.00013 2.09518 A34 2.00734 0.00004 -0.00013 -0.00004 -0.00017 2.00717 D1 -0.25260 0.00010 0.00052 0.00038 0.00090 -0.25170 D2 -2.92656 0.00146 0.00043 -0.00015 0.00028 -2.92628 D3 1.60697 -0.00095 0.00059 0.00026 0.00085 1.60782 D4 -3.12019 -0.00015 0.00038 0.00032 0.00071 -3.11948 D5 0.48903 0.00121 0.00029 -0.00020 0.00009 0.48912 D6 -1.26063 -0.00120 0.00046 0.00020 0.00066 -1.25997 D7 2.92689 -0.00054 -0.00059 0.00005 -0.00054 2.92635 D8 0.25095 0.00016 0.00038 0.00004 0.00042 0.25137 D9 -1.60859 0.00094 0.00015 0.00003 0.00018 -1.60841 D10 -0.48871 -0.00026 -0.00044 0.00012 -0.00032 -0.48903 D11 3.11853 0.00044 0.00053 0.00011 0.00064 3.11917 D12 1.25899 0.00122 0.00031 0.00009 0.00040 1.25939 D13 -2.15929 -0.00083 0.00018 0.00032 0.00051 -2.15878 D14 1.42731 0.00037 0.00018 -0.00016 0.00002 1.42733 D15 0.96191 0.00014 -0.00105 -0.00027 -0.00133 0.96058 D16 -1.15111 0.00009 -0.00127 -0.00036 -0.00163 -1.15274 D17 3.10528 0.00000 -0.00099 -0.00035 -0.00133 3.10395 D18 3.10548 -0.00005 -0.00128 -0.00033 -0.00160 3.10387 D19 0.99246 -0.00010 -0.00150 -0.00041 -0.00191 0.99055 D20 -1.03434 -0.00019 -0.00121 -0.00040 -0.00161 -1.03595 D21 -2.16318 -0.00003 -0.00106 -0.00043 -0.00150 -2.16468 D22 2.15820 0.00073 0.00019 -0.00004 0.00015 2.15835 D23 -1.42655 0.00011 -0.00084 -0.00001 -0.00085 -1.42740 D24 0.35307 0.00046 -0.00010 0.00002 -0.00008 0.35300 D25 -0.95866 0.00017 -0.00038 -0.00027 -0.00065 -0.95931 D26 -3.10207 -0.00004 -0.00015 -0.00020 -0.00035 -3.10242 D27 1.15469 0.00007 -0.00023 -0.00023 -0.00046 1.15423 D28 1.15464 -0.00014 -0.00018 -0.00033 -0.00051 1.15414 D29 -0.98877 -0.00034 0.00005 -0.00025 -0.00020 -0.98897 D30 -3.01519 -0.00024 -0.00003 -0.00028 -0.00031 -3.01551 D31 -3.10225 0.00023 -0.00001 -0.00033 -0.00034 -3.10259 D32 1.03752 0.00002 0.00022 -0.00025 -0.00003 1.03749 D33 -0.98890 0.00013 0.00014 -0.00028 -0.00014 -0.98904 D34 -0.84284 0.00087 0.00032 -0.00017 0.00015 -0.84268 D35 -1.60894 -0.00058 0.00020 0.00013 0.00033 -1.60862 D36 0.25016 0.00077 0.00040 0.00019 0.00059 0.25075 D37 2.92592 -0.00009 -0.00044 0.00029 -0.00014 2.92578 D38 1.25932 -0.00039 -0.00003 0.00014 0.00011 1.25943 D39 3.11842 0.00096 0.00018 0.00020 0.00038 3.11880 D40 -0.48900 0.00010 -0.00066 0.00030 -0.00036 -0.48935 D41 1.60775 0.00031 0.00035 0.00005 0.00040 1.60814 D42 1.20828 0.00007 0.00006 -0.00007 -0.00001 1.20826 D43 -2.92725 0.00018 -0.00009 0.00027 0.00017 -2.92707 D44 -0.25176 -0.00048 0.00028 -0.00007 0.00021 -0.25154 D45 -1.26056 0.00013 0.00061 0.00003 0.00065 -1.25992 D46 -1.66003 -0.00011 0.00032 -0.00009 0.00024 -1.65980 D47 0.48763 0.00000 0.00017 0.00025 0.00043 0.48805 D48 -3.12007 -0.00066 0.00055 -0.00008 0.00047 -3.11960 D49 0.36547 0.00045 -0.00013 0.00005 -0.00008 0.36539 D50 -1.49881 -0.00035 -0.00004 0.00009 0.00005 -1.49876 D51 2.08753 0.00043 0.00072 -0.00003 0.00069 2.08822 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002923 0.001800 NO RMS Displacement 0.000678 0.001200 YES Predicted change in Energy=-2.352797D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.715272 -0.415309 -0.037359 2 1 0 1.685955 -0.728026 -0.058952 3 6 0 3.308886 -0.047850 -1.229243 4 1 0 2.837226 -0.292556 -2.162880 5 1 0 4.373516 0.076159 -1.277882 6 6 0 3.273563 -0.098815 1.185836 7 1 0 4.336178 0.022509 1.271051 8 1 0 2.774723 -0.382192 2.094065 9 6 0 3.465254 2.431245 0.033217 10 1 0 4.494511 2.744209 0.054268 11 6 0 2.872306 2.063920 1.225492 12 1 0 3.344947 2.308277 2.158708 13 1 0 1.807727 1.940043 1.275114 14 6 0 2.906365 2.114650 -1.189612 15 1 0 1.843799 1.992425 -1.274069 16 1 0 3.404408 2.398224 -2.098190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.381300 2.113321 0.000000 4 H 2.132553 2.437535 1.074254 0.000000 5 H 2.128429 3.058674 1.072931 1.810900 0.000000 6 C 1.381327 2.113268 2.415875 3.382577 2.703778 7 H 2.128605 3.058740 2.704025 3.760054 2.549771 8 H 2.132510 2.437313 3.382527 4.258348 3.759821 9 C 2.944542 3.627036 2.786425 3.554765 2.844354 10 H 3.627209 4.467350 3.293736 4.109048 2.984586 11 C 2.786760 3.294266 3.267399 4.127381 3.531530 12 H 3.554873 4.109672 4.126844 5.069342 4.224979 13 H 2.844980 2.985490 3.532279 4.226603 4.071256 14 C 2.786556 3.293721 2.200000 2.597436 2.513120 15 H 2.843607 2.983669 2.512212 2.645378 3.173572 16 H 3.554983 4.109138 2.597589 2.750668 2.646519 6 7 8 9 10 6 C 0.000000 7 H 1.072908 0.000000 8 H 1.074255 1.810877 0.000000 9 C 2.786841 2.844777 3.555187 0.000000 10 H 3.294533 2.985512 4.110088 1.075992 0.000000 11 C 2.200000 2.512440 2.597576 1.381317 2.113317 12 H 2.597242 2.644846 2.750992 2.132441 2.437252 13 H 2.512686 3.173329 2.645475 2.128611 3.058751 14 C 3.267570 3.532178 4.127236 1.381267 2.113242 15 H 3.531096 4.070646 4.224897 2.128538 3.058747 16 H 4.127608 4.226583 5.069735 2.132531 2.437439 11 12 13 14 15 11 C 0.000000 12 H 1.074240 0.000000 13 H 1.072910 1.810906 0.000000 14 C 2.415877 3.382468 2.704138 0.000000 15 H 2.703839 3.759942 2.549976 1.072902 0.000000 16 H 3.382567 4.258263 3.760119 1.074233 1.810897 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 1.440354 -0.000461 0.304891 2 1 0 1.803483 -0.000790 1.317753 3 6 0 1.069937 -1.208113 -0.254000 4 1 0 1.357423 -2.129605 0.217410 5 1 0 0.895025 -1.274578 -1.310489 6 6 0 1.070726 1.207761 -0.253353 7 1 0 0.895721 1.275193 -1.309742 8 1 0 1.358628 2.128743 0.218802 9 6 0 -1.440364 0.000179 -0.304853 10 1 0 -1.803725 -0.000037 -1.317636 11 6 0 -1.070122 1.208210 0.253374 12 1 0 -1.357299 2.129273 -0.219028 13 1 0 -0.895365 1.275654 1.309806 14 6 0 -1.070614 -1.207666 0.253978 15 1 0 -0.894728 -1.274322 1.310264 16 1 0 -1.358667 -2.128990 -0.217366 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619647 3.6639051 2.3301810 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 227.7238463665 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\chair transition state opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 -0.000001 -0.000365 Ang= 0.04 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) = -231.615185267 A.U. after 9 cycles NFock= 9 Conv=0.24D-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 -0.000001099 0.000025257 0.000020187 2 1 -0.000000083 -0.000003209 -0.000005910 3 6 -0.002039066 0.011048523 0.000200841 4 1 -0.000008163 -0.000000400 0.000004672 5 1 -0.000017276 0.000033106 -0.000013761 6 6 -0.002064410 0.011102101 0.000191494 7 1 0.000001115 -0.000004612 -0.000007218 8 1 -0.000001628 0.000000535 -0.000000725 9 6 -0.000005055 0.000009392 0.000020046 10 1 -0.000002926 -0.000004084 0.000001984 11 6 0.002073985 -0.011110575 -0.000200988 12 1 -0.000009205 0.000022060 0.000012500 13 1 0.000005901 -0.000011806 -0.000004867 14 6 0.002060890 -0.011142044 -0.000208819 15 1 -0.000005317 0.000032879 -0.000002147 16 1 0.000012336 0.000002878 -0.000007288 ------------------------------------------------------------------- Cartesian Forces: Max 0.011142044 RMS 0.003259766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008630707 RMS 0.001353141 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -3.79D-07 DEPred=-2.35D-07 R= 1.61D+00 Trust test= 1.61D+00 RLast= 6.65D-03 DXMaxT set to 8.93D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00628 0.00971 0.01708 0.01895 0.02292 Eigenvalues --- 0.02312 0.03275 0.04039 0.04218 0.04795 Eigenvalues --- 0.04897 0.05086 0.06341 0.06906 0.07123 Eigenvalues --- 0.07697 0.07934 0.08118 0.08292 0.08979 Eigenvalues --- 0.10921 0.11534 0.14465 0.15312 0.15537 Eigenvalues --- 0.17797 0.31448 0.33809 0.34244 0.34595 Eigenvalues --- 0.36263 0.36539 0.36600 0.36710 0.36892 Eigenvalues --- 0.37049 0.41578 0.41950 0.47579 0.54518 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.03567553D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47230 -0.59225 0.12974 -0.00125 -0.00854 Iteration 1 RMS(Cart)= 0.00028126 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000061 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R2 2.61028 0.00013 -0.00001 -0.00003 -0.00004 2.61024 R3 2.61033 -0.00005 0.00002 -0.00002 -0.00001 2.61032 R4 2.03005 0.00000 0.00000 0.00000 0.00000 2.03005 R5 2.02755 0.00083 -0.00003 0.00000 -0.00003 2.02751 R6 4.15740 -0.00824 0.00000 0.00000 0.00000 4.15740 R7 4.74911 -0.00234 -0.00026 -0.00036 -0.00062 4.74849 R8 5.00120 -0.00101 -0.00042 -0.00062 -0.00105 5.00015 R9 2.02750 0.00031 -0.00001 0.00002 0.00001 2.02751 R10 2.03005 0.00000 0.00002 -0.00001 0.00000 2.03005 R11 4.15740 -0.00863 0.00000 0.00000 0.00000 4.15740 R12 4.99803 -0.00245 0.00072 0.00008 0.00080 4.99884 R13 2.03333 0.00000 0.00002 -0.00003 -0.00001 2.03332 R14 2.61031 -0.00013 0.00003 -0.00002 0.00002 2.61033 R15 2.61022 0.00006 -0.00007 0.00007 0.00000 2.61022 R16 2.03002 0.00056 0.00000 0.00003 0.00003 2.03005 R17 2.02751 0.00000 0.00000 -0.00001 -0.00001 2.02749 R18 2.02749 0.00000 0.00002 -0.00001 0.00001 2.02750 R19 2.03001 0.00061 0.00002 0.00002 0.00004 2.03005 A1 2.06134 -0.00002 -0.00004 -0.00003 -0.00007 2.06127 A2 2.06122 -0.00018 -0.00007 0.00006 -0.00001 2.06121 A3 2.12874 0.00026 0.00014 -0.00002 0.00012 2.12886 A4 2.09513 0.00022 -0.00010 -0.00002 -0.00012 2.09501 A5 2.09011 -0.00065 0.00013 0.00007 0.00021 2.09032 A6 1.73890 -0.00093 -0.00006 0.00006 0.00001 1.73891 A7 2.00710 -0.00011 0.00007 -0.00001 0.00005 2.00715 A8 1.73071 -0.00043 -0.00001 0.00003 0.00002 1.73073 A9 1.32030 -0.00265 0.00027 0.00023 0.00050 1.32080 A10 2.09040 -0.00060 0.00001 0.00001 0.00002 2.09042 A11 2.09502 0.00022 -0.00009 0.00001 -0.00008 2.09495 A12 1.73908 -0.00051 -0.00007 0.00001 -0.00007 1.73901 A13 2.00709 0.00008 0.00001 0.00001 0.00001 2.00710 A14 1.63889 0.00165 0.00018 -0.00005 0.00013 1.63902 A15 1.73087 -0.00044 0.00007 -0.00003 0.00004 1.73091 A16 1.32142 -0.00175 -0.00017 -0.00003 -0.00019 1.32123 A17 2.06131 -0.00005 -0.00006 -0.00003 -0.00009 2.06122 A18 2.06126 -0.00001 0.00000 0.00000 0.00001 2.06126 A19 2.12880 0.00011 0.00005 0.00002 0.00007 2.12887 A20 1.73916 0.00012 -0.00009 -0.00003 -0.00012 1.73904 A21 1.73050 0.00111 0.00019 0.00001 0.00020 1.73070 A22 1.63915 -0.00048 0.00001 -0.00004 -0.00003 1.63913 A23 2.09495 -0.00015 -0.00010 0.00010 0.00000 2.09495 A24 2.09042 -0.00001 0.00007 -0.00009 -0.00002 2.09040 A25 2.00716 -0.00017 -0.00001 0.00001 0.00000 2.00716 A26 1.24163 -0.00126 -0.00017 -0.00008 -0.00025 1.24138 A27 1.73880 0.00019 0.00015 0.00003 0.00018 1.73898 A28 1.63865 -0.00023 0.00000 0.00010 0.00010 1.63875 A29 1.73089 0.00065 0.00008 -0.00007 0.00001 1.73091 A30 1.55159 -0.00010 0.00030 0.00008 0.00038 1.55197 A31 2.07488 0.00013 -0.00001 0.00013 0.00012 2.07500 A32 2.09038 0.00005 0.00007 -0.00006 0.00001 2.09040 A33 2.09518 -0.00038 -0.00007 0.00000 -0.00007 2.09511 A34 2.00717 0.00006 -0.00011 0.00003 -0.00008 2.00709 D1 -0.25170 0.00009 0.00032 0.00005 0.00037 -0.25133 D2 -2.92628 0.00145 0.00006 -0.00005 0.00001 -2.92627 D3 1.60782 -0.00096 0.00022 0.00013 0.00035 1.60817 D4 -3.11948 -0.00016 0.00020 0.00000 0.00021 -3.11928 D5 0.48912 0.00119 -0.00005 -0.00010 -0.00015 0.48897 D6 -1.25997 -0.00121 0.00011 0.00008 0.00019 -1.25977 D7 2.92635 -0.00054 -0.00010 0.00005 -0.00004 2.92631 D8 0.25137 0.00016 0.00008 -0.00003 0.00005 0.25141 D9 -1.60841 0.00094 0.00007 0.00000 0.00007 -1.60834 D10 -0.48903 -0.00027 0.00002 0.00009 0.00011 -0.48893 D11 3.11917 0.00043 0.00020 0.00000 0.00020 3.11937 D12 1.25939 0.00122 0.00019 0.00003 0.00022 1.25961 D13 -2.15878 -0.00083 0.00023 0.00005 0.00028 -2.15850 D14 1.42733 0.00037 0.00003 -0.00004 -0.00001 1.42732 D15 0.96058 0.00014 -0.00036 -0.00015 -0.00051 0.96007 D16 -1.15274 0.00011 -0.00046 -0.00012 -0.00058 -1.15333 D17 3.10395 0.00000 -0.00036 -0.00017 -0.00053 3.10342 D18 3.10387 -0.00004 -0.00049 -0.00014 -0.00063 3.10324 D19 0.99055 -0.00008 -0.00060 -0.00011 -0.00070 0.98985 D20 -1.03595 -0.00018 -0.00049 -0.00015 -0.00065 -1.03659 D21 -2.16468 -0.00002 -0.00045 -0.00016 -0.00061 -2.16529 D22 2.15835 0.00075 -0.00001 0.00003 0.00003 2.15838 D23 -1.42740 0.00013 -0.00020 0.00012 -0.00008 -1.42749 D24 0.35300 0.00047 -0.00003 0.00006 0.00002 0.35302 D25 -0.95931 0.00017 -0.00019 -0.00013 -0.00032 -0.95963 D26 -3.10242 -0.00004 -0.00011 -0.00023 -0.00034 -3.10276 D27 1.15423 0.00007 -0.00013 -0.00024 -0.00037 1.15387 D28 1.15414 -0.00014 -0.00015 -0.00013 -0.00028 1.15386 D29 -0.98897 -0.00035 -0.00007 -0.00023 -0.00030 -0.98927 D30 -3.01551 -0.00025 -0.00009 -0.00023 -0.00033 -3.01583 D31 -3.10259 0.00022 -0.00009 -0.00014 -0.00023 -3.10282 D32 1.03749 0.00001 -0.00002 -0.00024 -0.00025 1.03724 D33 -0.98904 0.00012 -0.00004 -0.00024 -0.00028 -0.98932 D34 -0.84268 0.00086 0.00004 -0.00019 -0.00015 -0.84283 D35 -1.60862 -0.00058 0.00008 0.00007 0.00015 -1.60847 D36 0.25075 0.00078 0.00021 0.00010 0.00031 0.25106 D37 2.92578 -0.00008 0.00011 0.00015 0.00026 2.92604 D38 1.25943 -0.00039 0.00005 0.00002 0.00007 1.25951 D39 3.11880 0.00097 0.00019 0.00005 0.00023 3.11903 D40 -0.48935 0.00011 0.00008 0.00010 0.00018 -0.48917 D41 1.60814 0.00032 0.00009 0.00004 0.00013 1.60828 D42 1.20826 0.00008 -0.00001 -0.00003 -0.00004 1.20822 D43 -2.92707 0.00018 0.00020 0.00016 0.00036 -2.92671 D44 -0.25154 -0.00046 -0.00008 0.00011 0.00003 -0.25151 D45 -1.25992 0.00013 0.00013 0.00010 0.00023 -1.25969 D46 -1.65980 -0.00011 0.00002 0.00003 0.00005 -1.65975 D47 0.48805 -0.00001 0.00024 0.00021 0.00046 0.48851 D48 -3.11960 -0.00064 -0.00004 0.00016 0.00012 -3.11948 D49 0.36539 0.00046 -0.00002 0.00007 0.00004 0.36543 D50 -1.49876 -0.00036 0.00000 0.00006 0.00006 -1.49870 D51 2.08822 0.00042 0.00008 0.00003 0.00011 2.08834 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001152 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-5.268747D-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) 1.3813 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.3813 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0743 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0729 -DE/DX = 0.0008 ! ! R6 R(3,14) 2.2 -DE/DX = -0.0082 ! ! R7 R(5,14) 2.5131 -DE/DX = -0.0023 ! ! R8 R(5,16) 2.6465 -DE/DX = -0.001 ! ! R9 R(6,7) 1.0729 -DE/DX = 0.0003 ! ! R10 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R11 R(6,11) 2.2 -DE/DX = -0.0086 ! ! R12 R(7,12) 2.6448 -DE/DX = -0.0025 ! ! R13 R(9,10) 1.076 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3813 -DE/DX = -0.0001 ! ! R15 R(9,14) 1.3813 -DE/DX = 0.0001 ! ! R16 R(11,12) 1.0742 -DE/DX = 0.0006 ! ! R17 R(11,13) 1.0729 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0729 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0742 -DE/DX = 0.0006 ! ! A1 A(2,1,3) 118.1063 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.0992 -DE/DX = -0.0002 ! ! A3 A(3,1,6) 121.968 -DE/DX = 0.0003 ! ! A4 A(1,3,4) 120.0423 -DE/DX = 0.0002 ! ! A5 A(1,3,5) 119.7548 -DE/DX = -0.0007 ! ! A6 A(1,3,14) 99.6319 -DE/DX = -0.0009 ! ! A7 A(4,3,5) 114.9982 -DE/DX = -0.0001 ! ! A8 A(4,3,14) 99.1624 -DE/DX = -0.0004 ! ! A9 A(3,5,16) 75.6474 -DE/DX = -0.0026 ! ! A10 A(1,6,7) 119.771 -DE/DX = -0.0006 ! ! A11 A(1,6,8) 120.036 -DE/DX = 0.0002 ! ! A12 A(1,6,11) 99.6418 -DE/DX = -0.0005 ! ! A13 A(7,6,8) 114.9978 -DE/DX = 0.0001 ! ! A14 A(7,6,11) 93.9017 -DE/DX = 0.0017 ! ! A15 A(8,6,11) 99.1713 -DE/DX = -0.0004 ! ! A16 A(6,7,12) 75.7118 -DE/DX = -0.0017 ! ! A17 A(10,9,11) 118.1043 -DE/DX = -0.0001 ! ! A18 A(10,9,14) 118.1014 -DE/DX = 0.0 ! ! A19 A(11,9,14) 121.9715 -DE/DX = 0.0001 ! ! A20 A(6,11,9) 99.6464 -DE/DX = 0.0001 ! ! A21 A(6,11,12) 99.1505 -DE/DX = 0.0011 ! ! A22 A(6,11,13) 93.9166 -DE/DX = -0.0005 ! ! A23 A(9,11,12) 120.0315 -DE/DX = -0.0002 ! ! A24 A(9,11,13) 119.7722 -DE/DX = 0.0 ! ! A25 A(12,11,13) 115.0018 -DE/DX = -0.0002 ! ! A26 A(7,12,11) 71.1403 -DE/DX = -0.0013 ! ! A27 A(3,14,9) 99.626 -DE/DX = 0.0002 ! ! A28 A(3,14,15) 93.888 -DE/DX = -0.0002 ! ! A29 A(3,14,16) 99.1729 -DE/DX = 0.0006 ! ! A30 A(5,14,9) 88.8997 -DE/DX = -0.0001 ! ! A31 A(5,14,15) 118.8817 -DE/DX = 0.0001 ! ! A32 A(9,14,15) 119.7702 -DE/DX = 0.0001 ! ! A33 A(9,14,16) 120.0448 -DE/DX = -0.0004 ! ! A34 A(15,14,16) 115.0022 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) -14.4213 -DE/DX = 0.0001 ! ! D2 D(2,1,3,5) -167.6637 -DE/DX = 0.0014 ! ! D3 D(2,1,3,14) 92.1211 -DE/DX = -0.001 ! ! D4 D(6,1,3,4) -178.7332 -DE/DX = -0.0002 ! ! D5 D(6,1,3,5) 28.0244 -DE/DX = 0.0012 ! ! D6 D(6,1,3,14) -72.1908 -DE/DX = -0.0012 ! ! D7 D(2,1,6,7) 167.6675 -DE/DX = -0.0005 ! ! D8 D(2,1,6,8) 14.4022 -DE/DX = 0.0002 ! ! D9 D(2,1,6,11) -92.1552 -DE/DX = 0.0009 ! ! D10 D(3,1,6,7) -28.0196 -DE/DX = -0.0003 ! ! D11 D(3,1,6,8) 178.7152 -DE/DX = 0.0004 ! ! D12 D(3,1,6,11) 72.1577 -DE/DX = 0.0012 ! ! D13 D(1,3,5,16) -123.6888 -DE/DX = -0.0008 ! ! D14 D(4,3,5,16) 81.7798 -DE/DX = 0.0004 ! ! D15 D(1,3,14,9) 55.0371 -DE/DX = 0.0001 ! ! D16 D(1,3,14,15) -66.0474 -DE/DX = 0.0001 ! ! D17 D(1,3,14,16) 177.843 -DE/DX = 0.0 ! ! D18 D(4,3,14,9) 177.8389 -DE/DX = 0.0 ! ! D19 D(4,3,14,15) 56.7544 -DE/DX = -0.0001 ! ! D20 D(4,3,14,16) -59.3553 -DE/DX = -0.0002 ! ! D21 D(3,5,14,16) -124.0267 -DE/DX = 0.0 ! ! D22 D(1,6,7,12) 123.6645 -DE/DX = 0.0008 ! ! D23 D(8,6,7,12) -81.7841 -DE/DX = 0.0001 ! ! D24 D(11,6,7,12) 20.2251 -DE/DX = 0.0005 ! ! D25 D(1,6,11,9) -54.9643 -DE/DX = 0.0002 ! ! D26 D(1,6,11,12) -177.7554 -DE/DX = 0.0 ! ! D27 D(1,6,11,13) 66.1328 -DE/DX = 0.0001 ! ! D28 D(7,6,11,9) 66.1271 -DE/DX = -0.0001 ! ! D29 D(7,6,11,12) -56.664 -DE/DX = -0.0004 ! ! D30 D(7,6,11,13) -172.7758 -DE/DX = -0.0002 ! ! D31 D(8,6,11,9) -177.7651 -DE/DX = 0.0002 ! ! D32 D(8,6,11,12) 59.4439 -DE/DX = 0.0 ! ! D33 D(8,6,11,13) -56.668 -DE/DX = 0.0001 ! ! D34 D(6,7,12,11) -48.2823 -DE/DX = 0.0009 ! ! D35 D(10,9,11,6) -92.1669 -DE/DX = -0.0006 ! ! D36 D(10,9,11,12) 14.3669 -DE/DX = 0.0008 ! ! D37 D(10,9,11,13) 167.6349 -DE/DX = -0.0001 ! ! D38 D(14,9,11,6) 72.1603 -DE/DX = -0.0004 ! ! D39 D(14,9,11,12) 178.6941 -DE/DX = 0.001 ! ! D40 D(14,9,11,13) -28.0379 -DE/DX = 0.0001 ! ! D41 D(10,9,14,3) 92.1398 -DE/DX = 0.0003 ! ! D42 D(10,9,14,5) 69.2284 -DE/DX = 0.0001 ! ! D43 D(10,9,14,15) -167.7089 -DE/DX = 0.0002 ! ! D44 D(10,9,14,16) -14.4123 -DE/DX = -0.0005 ! ! D45 D(11,9,14,3) -72.1878 -DE/DX = 0.0001 ! ! D46 D(11,9,14,5) -95.0993 -DE/DX = -0.0001 ! ! D47 D(11,9,14,15) 27.9634 -DE/DX = 0.0 ! ! D48 D(11,9,14,16) -178.74 -DE/DX = -0.0006 ! ! D49 D(6,11,12,7) 20.9351 -DE/DX = 0.0005 ! ! D50 D(9,11,12,7) -85.8728 -DE/DX = -0.0004 ! ! D51 D(13,11,12,7) 119.6465 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.715272 -0.415309 -0.037359 2 1 0 1.685955 -0.728026 -0.058952 3 6 0 3.308886 -0.047850 -1.229243 4 1 0 2.837226 -0.292556 -2.162880 5 1 0 4.373516 0.076159 -1.277882 6 6 0 3.273563 -0.098815 1.185836 7 1 0 4.336178 0.022509 1.271051 8 1 0 2.774723 -0.382192 2.094065 9 6 0 3.465254 2.431245 0.033217 10 1 0 4.494511 2.744209 0.054268 11 6 0 2.872306 2.063920 1.225492 12 1 0 3.344947 2.308277 2.158708 13 1 0 1.807727 1.940043 1.275114 14 6 0 2.906365 2.114650 -1.189612 15 1 0 1.843799 1.992425 -1.274069 16 1 0 3.404408 2.398224 -2.098190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.381300 2.113321 0.000000 4 H 2.132553 2.437535 1.074254 0.000000 5 H 2.128429 3.058674 1.072931 1.810900 0.000000 6 C 1.381327 2.113268 2.415875 3.382577 2.703778 7 H 2.128605 3.058740 2.704025 3.760054 2.549771 8 H 2.132510 2.437313 3.382527 4.258348 3.759821 9 C 2.944542 3.627036 2.786425 3.554765 2.844354 10 H 3.627209 4.467350 3.293736 4.109048 2.984586 11 C 2.786760 3.294266 3.267399 4.127381 3.531530 12 H 3.554873 4.109672 4.126844 5.069342 4.224979 13 H 2.844980 2.985490 3.532279 4.226603 4.071256 14 C 2.786556 3.293721 2.200000 2.597436 2.513120 15 H 2.843607 2.983669 2.512212 2.645378 3.173572 16 H 3.554983 4.109138 2.597589 2.750668 2.646519 6 7 8 9 10 6 C 0.000000 7 H 1.072908 0.000000 8 H 1.074255 1.810877 0.000000 9 C 2.786841 2.844777 3.555187 0.000000 10 H 3.294533 2.985512 4.110088 1.075992 0.000000 11 C 2.200000 2.512440 2.597576 1.381317 2.113317 12 H 2.597242 2.644846 2.750992 2.132441 2.437252 13 H 2.512686 3.173329 2.645475 2.128611 3.058751 14 C 3.267570 3.532178 4.127236 1.381267 2.113242 15 H 3.531096 4.070646 4.224897 2.128538 3.058747 16 H 4.127608 4.226583 5.069735 2.132531 2.437439 11 12 13 14 15 11 C 0.000000 12 H 1.074240 0.000000 13 H 1.072910 1.810906 0.000000 14 C 2.415877 3.382468 2.704138 0.000000 15 H 2.703839 3.759942 2.549976 1.072902 0.000000 16 H 3.382567 4.258263 3.760119 1.074233 1.810897 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 1.440354 -0.000461 0.304891 2 1 0 1.803483 -0.000790 1.317753 3 6 0 1.069937 -1.208113 -0.254000 4 1 0 1.357423 -2.129605 0.217410 5 1 0 0.895025 -1.274578 -1.310489 6 6 0 1.070726 1.207761 -0.253353 7 1 0 0.895721 1.275193 -1.309742 8 1 0 1.358628 2.128743 0.218802 9 6 0 -1.440364 0.000179 -0.304853 10 1 0 -1.803725 -0.000037 -1.317636 11 6 0 -1.070122 1.208210 0.253374 12 1 0 -1.357299 2.129273 -0.219028 13 1 0 -0.895365 1.275654 1.309806 14 6 0 -1.070614 -1.207666 0.253978 15 1 0 -0.894728 -1.274322 1.310264 16 1 0 -1.358667 -2.128990 -0.217366 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619647 3.6639051 2.3301810 ********************************************************************** 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 -- -11.17052 -11.16986 -11.16961 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15288 -1.08958 -1.03946 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75812 -0.74721 -0.65314 -0.63692 -0.60334 Alpha occ. eigenvalues -- -0.57885 -0.52961 -0.51245 -0.50423 -0.49622 Alpha occ. eigenvalues -- -0.47971 -0.30273 -0.30056 Alpha virt. eigenvalues -- 0.15806 0.16895 0.28180 0.28802 0.31315 Alpha virt. eigenvalues -- 0.31969 0.32721 0.32983 0.37700 0.38175 Alpha virt. eigenvalues -- 0.38744 0.38749 0.41748 0.53954 0.53997 Alpha virt. eigenvalues -- 0.58238 0.58630 0.87533 0.88086 0.88576 Alpha virt. eigenvalues -- 0.93208 0.98206 0.99650 1.06222 1.07157 Alpha virt. eigenvalues -- 1.07222 1.08350 1.11642 1.13239 1.18319 Alpha virt. eigenvalues -- 1.24300 1.30016 1.30329 1.31632 1.33881 Alpha virt. eigenvalues -- 1.34740 1.38112 1.40394 1.41092 1.43298 Alpha virt. eigenvalues -- 1.46203 1.51054 1.60782 1.64797 1.65635 Alpha virt. eigenvalues -- 1.75795 1.86355 1.97261 2.23381 2.26203 Alpha virt. eigenvalues -- 2.66245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272785 0.405887 0.441301 -0.046097 -0.051690 0.441305 2 H 0.405887 0.464220 -0.040892 -0.002139 0.002196 -0.040903 3 C 0.441301 -0.040892 5.304216 0.389705 0.397107 -0.106044 4 H -0.046097 -0.002139 0.389705 0.470944 -0.023621 0.003065 5 H -0.051690 0.002196 0.397107 -0.023621 0.469743 0.000584 6 C 0.441305 -0.040903 -0.106044 0.003065 0.000584 5.304122 7 H -0.051657 0.002195 0.000588 -0.000016 0.001814 0.397102 8 H -0.046107 -0.002139 0.003065 -0.000058 -0.000016 0.389708 9 C -0.038460 0.000026 -0.036312 0.000512 -0.003745 -0.036273 10 H 0.000026 0.000003 0.000128 -0.000007 0.000266 0.000135 11 C -0.036286 0.000132 -0.016868 0.000124 0.000322 0.096391 12 H 0.000513 -0.000007 0.000124 0.000000 -0.000005 -0.006581 13 H -0.003742 0.000265 0.000321 -0.000005 0.000002 -0.011847 14 C -0.036303 0.000131 0.096389 -0.006585 -0.011839 -0.016850 15 H -0.003750 0.000267 -0.011873 -0.000246 0.000524 0.000324 16 H 0.000512 -0.000007 -0.006576 -0.000047 -0.000245 0.000124 7 8 9 10 11 12 1 C -0.051657 -0.046107 -0.038460 0.000026 -0.036286 0.000513 2 H 0.002195 -0.002139 0.000026 0.000003 0.000132 -0.000007 3 C 0.000588 0.003065 -0.036312 0.000128 -0.016868 0.000124 4 H -0.000016 -0.000058 0.000512 -0.000007 0.000124 0.000000 5 H 0.001814 -0.000016 -0.003745 0.000266 0.000322 -0.000005 6 C 0.397102 0.389708 -0.036273 0.000135 0.096391 -0.006581 7 H 0.469708 -0.023624 -0.003741 0.000265 -0.011860 -0.000246 8 H -0.023624 0.470960 0.000512 -0.000007 -0.006577 -0.000047 9 C -0.003741 0.000512 5.272774 0.405892 0.441305 -0.046121 10 H 0.000265 -0.000007 0.405892 0.464186 -0.040884 -0.002140 11 C -0.011860 -0.006577 0.441305 -0.040884 5.304139 0.389711 12 H -0.000246 -0.000047 -0.046121 -0.002140 0.389711 0.470964 13 H 0.000523 -0.000246 -0.051657 0.002194 0.397113 -0.023620 14 C 0.000322 0.000124 0.441292 -0.040901 -0.106031 0.003066 15 H 0.000002 -0.000005 -0.051669 0.002195 0.000592 -0.000016 16 H -0.000005 0.000000 -0.046095 -0.002136 0.003064 -0.000058 13 14 15 16 1 C -0.003742 -0.036303 -0.003750 0.000512 2 H 0.000265 0.000131 0.000267 -0.000007 3 C 0.000321 0.096389 -0.011873 -0.006576 4 H -0.000005 -0.006585 -0.000246 -0.000047 5 H 0.000002 -0.011839 0.000524 -0.000245 6 C -0.011847 -0.016850 0.000324 0.000124 7 H 0.000523 0.000322 0.000002 -0.000005 8 H -0.000246 0.000124 -0.000005 0.000000 9 C -0.051657 0.441292 -0.051669 -0.046095 10 H 0.002194 -0.040901 0.002195 -0.002136 11 C 0.397113 -0.106031 0.000592 0.003064 12 H -0.023620 0.003066 -0.000016 -0.000058 13 H 0.469684 0.000586 0.001812 -0.000016 14 C 0.000586 5.304128 0.397111 0.389713 15 H 0.001812 0.397111 0.469690 -0.023613 16 H -0.000016 0.389713 -0.023613 0.470894 Mulliken charges: 1 1 C -0.248236 2 H 0.210766 3 C -0.414380 4 H 0.214471 5 H 0.218602 6 C -0.414362 7 H 0.218632 8 H 0.214457 9 C -0.248240 10 H 0.210785 11 C -0.414388 12 H 0.214465 13 H 0.218632 14 C -0.414353 15 H 0.218655 16 H 0.214493 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037470 3 C 0.018693 6 C 0.018727 9 C -0.037455 11 C 0.018709 14 C 0.018795 Electronic spatial extent (au): = 594.6352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9769 YY= -35.6214 ZZ= -36.6086 XY= 0.0028 XZ= 1.9060 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2413 YY= 3.1143 ZZ= 2.1270 XY= 0.0028 XZ= 1.9060 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0016 YYY= -0.0044 ZZZ= 0.0000 XYY= 0.0006 XXY= -0.0036 XXZ= -0.0030 XZZ= 0.0009 YZZ= 0.0032 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8993 YYYY= -307.7364 ZZZZ= -87.0909 XXXY= 0.0227 XXXZ= 13.5701 YYYX= 0.0114 YYYZ= -0.0061 ZZZX= 2.5967 ZZZY= 0.0001 XXYY= -116.4114 XXZZ= -78.7492 YYZZ= -68.7593 XXYZ= 0.0026 YYXZ= 4.1301 ZZXY= -0.0030 N-N= 2.277238463665D+02 E-N=-9.937206189770D+02 KE= 2.311160558616D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RHF|3-21G|C6H10|HS3911|12-Mar-2014 |0||# opt=modredundant hf/3-21g geom=connectivity||Title Card Required ||0,1|C,2.7152717556,-0.4153092523,-0.03735933|H,1.6859551193,-0.72802 58014,-0.0589517871|C,3.3088859068,-0.0478495026,-1.2292429456|H,2.837 2263834,-0.2925557274,-2.1628803867|H,4.3735160335,0.0761589015,-1.277 8819717|C,3.273562859,-0.0988150055,1.1858357306|H,4.3361778238,0.0225 086879,1.2710510367|H,2.7747226723,-0.3821916738,2.0940648817|C,3.4652 541538,2.4312451393,0.0332165929|H,4.4945114048,2.7442087208,0.0542679 878|C,2.8723062138,2.0639198402,1.2254920947|H,3.3449474241,2.30827694 04,2.1587075273|H,1.8077271678,1.9400434715,1.2751136335|C,2.906364824 8,2.1146500067,-1.189611729|H,1.843798875,1.9924253909,-1.2740689326|H ,3.4044080521,2.3982238836,-2.0981903124||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-231.6151853|RMSD=2.365e-009|RMSF=3.260e-003|Dipole=0.000021 1,-0.0000026,-0.0001385|Quadrupole=1.7069598,-4.0200933,2.3131335,1.14 21804,0.0156671,-0.1174598|PG=C01 [X(C6H10)]||@ IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 11:36:04 2014.