Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3756. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part d\Chair_TS_P art_D.chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt=(ts,modredundant) freq hf/3-21g geom=connectivity ------------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- Chair_TS_Part_D --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.07054 -1.20964 -0.25323 H -1.36363 -2.1293 0.2183 H -0.90717 -1.2759 -1.31176 C -1.44314 0.0031 0.30691 C -1.08609 1.20684 -0.2535 H -1.80471 0.00118 1.32034 H -1.36344 2.12944 0.22126 H -0.89585 1.27412 -1.3069 C 1.08627 1.20675 0.25351 H 1.36367 2.12931 -0.22132 H 0.89603 1.27415 1.30688 C 1.44314 0.00296 -0.30688 C 1.07037 -1.20977 0.25322 H 1.80428 0.00106 -1.32047 H 1.36351 -2.1294 -0.21835 H 0.90729 -1.27606 1.3118 Add virtual bond connecting atoms C9 and C5 Dist= 4.22D+00. Add virtual bond connecting atoms C13 and C1 Dist= 4.16D+00. The following ModRedundant input section has been read: B 1 13 D B 5 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 estimate D2E/DX2 ! ! R2 R(1,3) 1.0731 estimate D2E/DX2 ! ! R3 R(1,4) 1.3868 estimate D2E/DX2 ! ! R4 R(1,13) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(4,5) 1.375 estimate D2E/DX2 ! ! R6 R(4,6) 1.076 estimate D2E/DX2 ! ! R7 R(5,7) 1.074 estimate D2E/DX2 ! ! R8 R(5,8) 1.0725 estimate D2E/DX2 ! ! R9 R(5,9) 2.2307 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.074 estimate D2E/DX2 ! ! R11 R(9,11) 1.0725 estimate D2E/DX2 ! ! R12 R(9,12) 1.375 estimate D2E/DX2 ! ! R13 R(12,13) 1.3869 estimate D2E/DX2 ! ! R14 R(12,14) 1.076 estimate D2E/DX2 ! ! R15 R(13,15) 1.0743 estimate D2E/DX2 ! ! R16 R(13,16) 1.0731 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.939 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.87 estimate D2E/DX2 ! ! A3 A(2,1,13) 99.4632 estimate D2E/DX2 ! ! A4 A(3,1,4) 119.5576 estimate D2E/DX2 ! ! A5 A(3,1,13) 94.5268 estimate D2E/DX2 ! ! A6 A(4,1,13) 99.7021 estimate D2E/DX2 ! ! A7 A(1,4,5) 122.0845 estimate D2E/DX2 ! ! A8 A(1,4,6) 117.9776 estimate D2E/DX2 ! ! A9 A(5,4,6) 118.2105 estimate D2E/DX2 ! ! A10 A(4,5,7) 120.3191 estimate D2E/DX2 ! ! A11 A(4,5,8) 120.0853 estimate D2E/DX2 ! ! A12 A(4,5,9) 99.2192 estimate D2E/DX2 ! ! A13 A(7,5,8) 115.2177 estimate D2E/DX2 ! ! A14 A(7,5,9) 98.6872 estimate D2E/DX2 ! ! A15 A(8,5,9) 92.8946 estimate D2E/DX2 ! ! A16 A(5,9,10) 98.6855 estimate D2E/DX2 ! ! A17 A(5,9,11) 92.8941 estimate D2E/DX2 ! ! A18 A(5,9,12) 99.2163 estimate D2E/DX2 ! ! A19 A(10,9,11) 115.2163 estimate D2E/DX2 ! ! A20 A(10,9,12) 120.3187 estimate D2E/DX2 ! ! A21 A(11,9,12) 120.0894 estimate D2E/DX2 ! ! A22 A(9,12,13) 122.0873 estimate D2E/DX2 ! ! A23 A(9,12,14) 118.202 estimate D2E/DX2 ! ! A24 A(13,12,14) 117.9769 estimate D2E/DX2 ! ! A25 A(1,13,12) 99.7035 estimate D2E/DX2 ! ! A26 A(1,13,15) 99.4706 estimate D2E/DX2 ! ! A27 A(1,13,16) 94.5426 estimate D2E/DX2 ! ! A28 A(12,13,15) 119.8638 estimate D2E/DX2 ! ! A29 A(12,13,16) 119.5553 estimate D2E/DX2 ! ! A30 A(15,13,16) 114.9363 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.591 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 14.8413 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -28.1944 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 167.0559 estimate D2E/DX2 ! ! D5 D(13,1,4,5) 72.7004 estimate D2E/DX2 ! ! D6 D(13,1,4,6) -92.0493 estimate D2E/DX2 ! ! D7 D(2,1,13,12) -177.7009 estimate D2E/DX2 ! ! D8 D(2,1,13,15) 59.5697 estimate D2E/DX2 ! ! D9 D(2,1,13,16) -56.6642 estimate D2E/DX2 ! ! D10 D(3,1,13,12) 66.0673 estimate D2E/DX2 ! ! D11 D(3,1,13,15) -56.6622 estimate D2E/DX2 ! ! D12 D(3,1,13,16) -172.8961 estimate D2E/DX2 ! ! D13 D(4,1,13,12) -54.9676 estimate D2E/DX2 ! ! D14 D(4,1,13,15) -177.697 estimate D2E/DX2 ! ! D15 D(4,1,13,16) 66.0691 estimate D2E/DX2 ! ! D16 D(1,4,5,7) -178.0433 estimate D2E/DX2 ! ! D17 D(1,4,5,8) 26.5606 estimate D2E/DX2 ! ! D18 D(1,4,5,9) -72.2493 estimate D2E/DX2 ! ! D19 D(6,4,5,7) -13.3276 estimate D2E/DX2 ! ! D20 D(6,4,5,8) -168.7236 estimate D2E/DX2 ! ! D21 D(6,4,5,9) 92.4664 estimate D2E/DX2 ! ! D22 D(4,5,9,10) 177.8463 estimate D2E/DX2 ! ! D23 D(4,5,9,11) -66.0976 estimate D2E/DX2 ! ! D24 D(4,5,9,12) 55.0175 estimate D2E/DX2 ! ! D25 D(7,5,9,10) -59.3231 estimate D2E/DX2 ! ! D26 D(7,5,9,11) 56.733 estimate D2E/DX2 ! ! D27 D(7,5,9,12) 177.8481 estimate D2E/DX2 ! ! D28 D(8,5,9,10) 56.7348 estimate D2E/DX2 ! ! D29 D(8,5,9,11) 172.7909 estimate D2E/DX2 ! ! D30 D(8,5,9,12) -66.094 estimate D2E/DX2 ! ! D31 D(5,9,12,13) -72.2466 estimate D2E/DX2 ! ! D32 D(5,9,12,14) 92.4412 estimate D2E/DX2 ! ! D33 D(10,9,12,13) -178.0364 estimate D2E/DX2 ! ! D34 D(10,9,12,14) -13.3487 estimate D2E/DX2 ! ! D35 D(11,9,12,13) 26.562 estimate D2E/DX2 ! ! D36 D(11,9,12,14) -168.7502 estimate D2E/DX2 ! ! D37 D(9,12,13,1) 72.7 estimate D2E/DX2 ! ! D38 D(9,12,13,15) 179.5982 estimate D2E/DX2 ! ! D39 D(9,12,13,16) -28.2139 estimate D2E/DX2 ! ! D40 D(14,12,13,1) -92.0207 estimate D2E/DX2 ! ! D41 D(14,12,13,15) 14.8775 estimate D2E/DX2 ! ! D42 D(14,12,13,16) 167.0655 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070541 -1.209643 -0.253227 2 1 0 -1.363633 -2.129299 0.218301 3 1 0 -0.907173 -1.275897 -1.311762 4 6 0 -1.443144 0.003105 0.306915 5 6 0 -1.086091 1.206835 -0.253502 6 1 0 -1.804711 0.001181 1.320339 7 1 0 -1.363438 2.129443 0.221256 8 1 0 -0.895852 1.274120 -1.306896 9 6 0 1.086265 1.206747 0.253512 10 1 0 1.363674 2.129306 -0.221319 11 1 0 0.896026 1.274150 1.306884 12 6 0 1.443143 0.002955 -0.306883 13 6 0 1.070371 -1.209767 0.253221 14 1 0 1.804279 0.001064 -1.320470 15 1 0 1.363509 -2.129397 -0.218351 16 1 0 0.907290 -1.276063 1.311804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074248 0.000000 3 H 1.073114 1.810453 0.000000 4 C 1.386848 2.135725 2.131484 0.000000 5 C 2.416528 3.380743 2.704789 1.374962 0.000000 6 H 2.116887 2.438849 3.060140 1.075994 2.108789 7 H 3.385323 4.258743 3.762268 2.129555 1.074021 8 H 2.703666 3.758764 2.550047 2.125886 1.072547 9 C 3.278343 4.139135 3.547872 2.801699 2.230739 10 H 4.132191 5.076139 4.235708 3.560617 2.617888 11 H 3.531368 4.227829 4.075730 2.843803 2.523515 12 C 2.791394 3.563751 2.858187 2.950831 2.801643 13 C 2.199999 2.602140 2.522742 2.791362 3.278272 14 H 3.296878 4.116057 2.997112 3.632375 3.308556 15 H 2.602261 2.761878 2.660828 3.563814 4.139109 16 H 2.523004 2.660987 3.189886 2.858429 3.548033 6 7 8 9 10 6 H 0.000000 7 H 2.435612 0.000000 8 H 3.057574 1.812585 0.000000 9 C 3.308965 2.617911 2.523529 0.000000 10 H 4.116344 2.762791 2.648637 1.074028 0.000000 11 H 2.985735 2.648640 3.169018 1.072533 1.812565 12 C 3.632686 3.560587 2.843727 1.374961 2.129555 13 C 3.297155 4.132164 3.531245 2.416566 3.385355 14 H 4.471988 4.115987 2.985224 2.108704 2.435504 15 H 4.116375 5.076141 4.227714 3.380735 4.258704 16 H 2.997728 4.235915 4.075824 2.704877 3.762352 11 12 13 14 15 11 H 0.000000 12 C 2.125916 0.000000 13 C 2.703784 1.386857 0.000000 14 H 3.057558 1.076002 2.116893 0.000000 15 H 3.758859 2.135674 1.074257 2.438812 0.000000 16 H 2.550243 2.131472 1.073121 3.060148 1.810439 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 -1.070541 1.209643 0.253227 2 1 0 -1.363633 2.129299 -0.218301 3 1 0 -0.907173 1.275897 1.311762 4 6 0 -1.443144 -0.003105 -0.306915 5 6 0 -1.086091 -1.206835 0.253502 6 1 0 -1.804711 -0.001181 -1.320339 7 1 0 -1.363438 -2.129443 -0.221256 8 1 0 -0.895852 -1.274120 1.306896 9 6 0 1.086265 -1.206747 -0.253512 10 1 0 1.363674 -2.129306 0.221319 11 1 0 0.896026 -1.274150 -1.306884 12 6 0 1.443143 -0.002955 0.306883 13 6 0 1.070371 1.209767 -0.253221 14 1 0 1.804279 -0.001064 1.320470 15 1 0 1.363509 2.129397 0.218351 16 1 0 0.907290 1.276063 -1.311804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5589548 3.6332723 2.3176561 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 227.3709947961 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.614633115 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0022 ********************************************************************** 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 -- -11.17143 -11.17070 -11.16896 -11.16825 -11.15317 Alpha occ. eigenvalues -- -11.15315 -1.08877 -1.03999 -0.93902 -0.88000 Alpha occ. eigenvalues -- -0.75768 -0.74718 -0.65301 -0.63734 -0.60311 Alpha occ. eigenvalues -- -0.57935 -0.52967 -0.51323 -0.50382 -0.49566 Alpha occ. eigenvalues -- -0.47933 -0.30453 -0.29804 Alpha virt. eigenvalues -- 0.15458 0.17086 0.28191 0.28798 0.31348 Alpha virt. eigenvalues -- 0.31821 0.32709 0.32975 0.37683 0.38191 Alpha virt. eigenvalues -- 0.38738 0.38762 0.41731 0.53990 0.53997 Alpha virt. eigenvalues -- 0.58307 0.58722 0.87427 0.88012 0.88618 Alpha virt. eigenvalues -- 0.93189 0.98273 0.99820 1.06036 1.07110 Alpha virt. eigenvalues -- 1.07200 1.08234 1.11478 1.13330 1.18093 Alpha virt. eigenvalues -- 1.24097 1.30049 1.30391 1.31649 1.33940 Alpha virt. eigenvalues -- 1.34771 1.38091 1.40365 1.41003 1.43296 Alpha virt. eigenvalues -- 1.46200 1.51220 1.60722 1.64522 1.65872 Alpha virt. eigenvalues -- 1.75707 1.85760 1.97002 2.22819 2.25973 Alpha virt. eigenvalues -- 2.65242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.299394 0.389358 0.396338 0.431379 -0.105455 -0.040527 2 H 0.389358 0.471775 -0.023660 -0.045930 0.003062 -0.002117 3 H 0.396338 -0.023660 0.470609 -0.051645 0.000663 0.002179 4 C 0.431379 -0.045930 -0.051645 5.270829 0.451140 0.405742 5 C -0.105455 0.003062 0.000663 0.451140 5.299666 -0.041033 6 H -0.040527 -0.002117 0.002179 0.405742 -0.041033 0.463806 7 H 0.003016 -0.000058 -0.000015 -0.046521 0.390313 -0.002125 8 H 0.000513 -0.000014 0.001809 -0.051898 0.397861 0.002197 9 C -0.016591 0.000123 0.000313 -0.033939 0.082677 0.000089 10 H 0.000113 0.000000 -0.000005 0.000462 -0.005601 -0.000006 11 H 0.000305 -0.000005 0.000002 -0.003677 -0.010799 0.000261 12 C -0.035898 0.000500 -0.003422 -0.037285 -0.033948 0.000026 13 C 0.110158 -0.006993 -0.011679 -0.035897 -0.016594 0.000168 14 H 0.000169 -0.000007 0.000251 0.000026 0.000089 0.000003 15 H -0.006993 -0.000020 -0.000212 0.000500 0.000123 -0.000007 16 H -0.011669 -0.000211 0.000501 -0.003418 0.000313 0.000250 7 8 9 10 11 12 1 C 0.003016 0.000513 -0.016591 0.000113 0.000305 -0.035898 2 H -0.000058 -0.000014 0.000123 0.000000 -0.000005 0.000500 3 H -0.000015 0.001809 0.000313 -0.000005 0.000002 -0.003422 4 C -0.046521 -0.051898 -0.033939 0.000462 -0.003677 -0.037285 5 C 0.390313 0.397861 0.082677 -0.005601 -0.010799 -0.033948 6 H -0.002125 0.002197 0.000089 -0.000006 0.000261 0.000026 7 H 0.470037 -0.023500 -0.005600 -0.000050 -0.000237 0.000462 8 H -0.023500 0.468163 -0.010801 -0.000237 0.000490 -0.003680 9 C -0.005600 -0.010801 5.299676 0.390313 0.397851 0.451149 10 H -0.000050 -0.000237 0.390313 0.470043 -0.023502 -0.046521 11 H -0.000237 0.000490 0.397851 -0.023502 0.468159 -0.051887 12 C 0.000462 -0.003680 0.451149 -0.046521 -0.051887 5.270795 13 C 0.000113 0.000305 -0.105448 0.003016 0.000512 0.431385 14 H -0.000006 0.000261 -0.041057 -0.002125 0.002198 0.405744 15 H 0.000000 -0.000005 0.003063 -0.000058 -0.000014 -0.045937 16 H -0.000005 0.000002 0.000660 -0.000015 0.001809 -0.051644 13 14 15 16 1 C 0.110158 0.000169 -0.006993 -0.011669 2 H -0.006993 -0.000007 -0.000020 -0.000211 3 H -0.011679 0.000251 -0.000212 0.000501 4 C -0.035897 0.000026 0.000500 -0.003418 5 C -0.016594 0.000089 0.000123 0.000313 6 H 0.000168 0.000003 -0.000007 0.000250 7 H 0.000113 -0.000006 0.000000 -0.000005 8 H 0.000305 0.000261 -0.000005 0.000002 9 C -0.105448 -0.041057 0.003063 0.000660 10 H 0.003016 -0.002125 -0.000058 -0.000015 11 H 0.000512 0.002198 -0.000014 0.001809 12 C 0.431385 0.405744 -0.045937 -0.051644 13 C 5.299422 -0.040534 0.389357 0.396330 14 H -0.040534 0.463858 -0.002119 0.002180 15 H 0.389357 -0.002119 0.471807 -0.023666 16 H 0.396330 0.002180 -0.023666 0.470629 Mulliken charges: 1 1 C -0.413610 2 H 0.214197 3 H 0.217974 4 C -0.249867 5 C -0.412478 6 H 0.211096 7 H 0.214175 8 H 0.218533 9 C -0.412477 10 H 0.214175 11 H 0.218534 12 C -0.249838 13 C -0.413621 14 H 0.211071 15 H 0.214181 16 H 0.217956 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018561 4 C -0.038770 5 C 0.020230 9 C 0.020231 12 C -0.038767 13 C 0.018516 Electronic spatial extent (au): = 596.9700 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0028 Z= 0.0000 Tot= 0.0028 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9381 YY= -35.6244 ZZ= -36.5901 XY= -0.0004 XZ= 1.8995 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2205 YY= 3.0931 ZZ= 2.1274 XY= -0.0004 XZ= 1.8995 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0043 YYY= -0.2654 ZZZ= 0.0005 XYY= 0.0002 XXY= 0.2764 XXZ= -0.0026 XZZ= 0.0000 YZZ= -0.0215 YYZ= -0.0003 XYZ= -0.0625 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -445.3535 YYYY= -307.8034 ZZZZ= -87.1328 XXXY= -0.0024 XXXZ= 13.6221 YYYX= -0.0009 YYYZ= 0.0004 ZZZX= 2.5948 ZZZY= -0.0002 XXYY= -116.8784 XXZZ= -79.2382 YYZZ= -68.7636 XXYZ= -0.0008 YYXZ= 4.1414 ZZXY= 0.0003 N-N= 2.273709947961D+02 E-N=-9.930082348042D+02 KE= 2.311077228973D+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 0.015956589 -0.000005719 0.003775234 2 1 -0.000021596 0.000000003 -0.000007259 3 1 -0.000008623 0.000000256 -0.000003520 4 6 -0.000035056 -0.000006740 -0.000010483 5 6 0.007587990 0.000003317 0.001781519 6 1 0.000016972 0.000002930 0.000006994 7 1 -0.000010490 0.000004897 -0.000005417 8 1 0.000007017 -0.000000216 0.000010989 9 6 -0.007591683 0.000009956 -0.001786135 10 1 0.000008577 -0.000000144 0.000005883 11 1 -0.000001345 -0.000005261 0.000001350 12 6 -0.000003555 0.000003926 -0.000012671 13 6 -0.015907151 -0.000001524 -0.003764889 14 1 0.000005159 -0.000006440 0.000003749 15 1 0.000003687 -0.000000802 0.000005806 16 1 -0.000006494 0.000001559 -0.000001149 ------------------------------------------------------------------- Cartesian Forces: Max 0.015956589 RMS 0.003701508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015757700 RMS 0.001915623 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071826 RMS(Int)= 0.00014024 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069343 -1.209602 -0.252939 2 1 0 -1.362158 -2.129302 0.218677 3 1 0 -0.905929 -1.275877 -1.311465 4 6 0 -1.442517 0.003074 0.307002 5 6 0 -1.085978 1.206871 -0.253582 6 1 0 -1.804128 0.001103 1.320410 7 1 0 -1.363649 2.129439 0.221065 8 1 0 -0.895694 1.274139 -1.306968 9 6 0 1.086153 1.206782 0.253592 10 1 0 1.363885 2.129302 -0.221128 11 1 0 0.895869 1.274170 1.306957 12 6 0 1.442516 0.002924 -0.306970 13 6 0 1.069174 -1.209727 0.252933 14 1 0 1.803697 0.000986 -1.320541 15 1 0 1.362034 -2.129400 -0.218727 16 1 0 0.906046 -1.276043 1.311507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074248 0.000000 3 H 1.073114 1.810473 0.000000 4 C 1.386858 2.135717 2.131450 0.000000 5 C 2.416530 3.380733 2.704732 1.374955 0.000000 6 H 2.116871 2.438807 3.060099 1.075994 2.108807 7 H 3.385334 4.258742 3.762224 2.129562 1.074021 8 H 2.703720 3.758802 2.550041 2.125917 1.072547 9 C 3.277446 4.138224 3.547025 2.801060 2.230556 10 H 4.131573 5.075475 4.235108 3.560290 2.617970 11 H 3.530504 4.226897 4.074966 2.843175 2.523396 12 C 2.789727 3.562147 2.856490 2.949640 2.801004 13 C 2.197536 2.599648 2.520466 2.789696 3.277374 14 H 3.295399 4.114602 2.995418 3.631364 3.307988 15 H 2.599768 2.759084 2.658238 3.562210 4.138198 16 H 2.520728 2.658397 3.187983 2.856732 3.547186 6 7 8 9 10 6 H 0.000000 7 H 2.435651 0.000000 8 H 3.057612 1.812568 0.000000 9 C 3.308396 2.617992 2.523411 0.000000 10 H 4.116051 2.763147 2.648783 1.074028 0.000000 11 H 2.985107 2.648787 3.168959 1.072533 1.812549 12 C 3.631675 3.560260 2.843099 1.374954 2.129562 13 C 3.295676 4.131546 3.530381 2.416568 3.385366 14 H 4.471132 4.115694 2.984596 2.108721 2.435543 15 H 4.114920 5.075478 4.226782 3.380725 4.258703 16 H 2.996034 4.235314 4.075060 2.704819 3.762308 11 12 13 14 15 11 H 0.000000 12 C 2.125946 0.000000 13 C 2.703838 1.386866 0.000000 14 H 3.057596 1.076002 2.116877 0.000000 15 H 3.758897 2.135666 1.074257 2.438771 0.000000 16 H 2.550237 2.131438 1.073121 3.060107 1.810459 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 -1.069344 1.209611 0.252939 2 1 0 -1.362159 2.129311 -0.218677 3 1 0 -0.905929 1.275887 1.311465 4 6 0 -1.442517 -0.003065 -0.307002 5 6 0 -1.085978 -1.206862 0.253582 6 1 0 -1.804128 -0.001094 -1.320410 7 1 0 -1.363648 -2.129430 -0.221065 8 1 0 -0.895694 -1.274130 1.306968 9 6 0 1.086154 -1.206772 -0.253592 10 1 0 1.363886 -2.129292 0.221128 11 1 0 0.895870 -1.274159 -1.306957 12 6 0 1.442516 -0.002914 0.306970 13 6 0 1.069174 1.209737 -0.252933 14 1 0 1.803697 -0.000975 1.320541 15 1 0 1.362033 2.129410 0.218727 16 1 0 0.906045 1.276053 -1.311507 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5590333 3.6366445 2.3190143 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 227.4101640504 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part d\Chair_TS_Part_D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 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) = -231.614711742 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016155531 -0.000133967 0.003716193 2 1 -0.000065610 -0.000001350 -0.000027246 3 1 -0.000090039 -0.000011767 -0.000021530 4 6 -0.000163230 0.000270387 -0.000015608 5 6 0.007392737 -0.000136871 0.001823914 6 1 0.000019151 0.000010949 0.000008517 7 1 0.000004786 0.000005104 0.000006273 8 1 0.000021247 -0.000003753 0.000017058 9 6 -0.007396452 -0.000130266 -0.001828532 10 1 -0.000006706 0.000000065 -0.000005808 11 1 -0.000015574 -0.000008803 -0.000004718 12 6 0.000124683 0.000281039 -0.000007535 13 6 -0.016106060 -0.000129728 -0.003705818 14 1 0.000002969 0.000001579 0.000002221 15 1 0.000047692 -0.000002149 0.000025792 16 1 0.000074875 -0.000010471 0.000016826 ------------------------------------------------------------------- Cartesian Forces: Max 0.016155531 RMS 0.003720073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015692753 RMS 0.001902555 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071996 RMS(Int)= 0.00014013 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070428 -1.209683 -0.253307 2 1 0 -1.363840 -2.129296 0.218107 3 1 0 -0.907013 -1.275917 -1.311836 4 6 0 -1.442511 0.003135 0.307002 5 6 0 -1.084893 1.206800 -0.253217 6 1 0 -1.804123 0.001259 1.320410 7 1 0 -1.361958 2.129447 0.221629 8 1 0 -0.894605 1.274100 -1.306601 9 6 0 1.085067 1.206711 0.253227 10 1 0 1.362194 2.129310 -0.221692 11 1 0 0.894780 1.274131 1.306590 12 6 0 1.442510 0.002986 -0.306970 13 6 0 1.070258 -1.209808 0.253301 14 1 0 1.803692 0.001142 -1.320541 15 1 0 1.363716 -2.129394 -0.218158 16 1 0 0.907130 -1.276083 1.311878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074248 0.000000 3 H 1.073114 1.810434 0.000000 4 C 1.386838 2.135733 2.131518 0.000000 5 C 2.416526 3.380753 2.704847 1.374971 0.000000 6 H 2.116902 2.438891 3.060180 1.075994 2.108773 7 H 3.385313 4.258745 3.762312 2.129549 1.074021 8 H 2.703613 3.758726 2.550053 2.125857 1.072547 9 C 3.277453 4.138517 3.547005 2.800025 2.228276 10 H 4.131286 5.075472 4.234771 3.559004 2.615388 11 H 3.530531 4.227230 4.074967 2.842100 2.521237 12 C 2.790753 3.563415 2.857552 2.949628 2.799968 13 C 2.199816 2.602216 2.522623 2.790721 3.277382 14 H 3.296308 4.115757 2.996477 3.631354 3.307070 15 H 2.602337 2.762225 2.660971 3.563479 4.138490 16 H 2.522885 2.661130 3.189826 2.857795 3.547166 6 7 8 9 10 6 H 0.000000 7 H 2.435572 0.000000 8 H 3.057538 1.812601 0.000000 9 C 3.307478 2.615411 2.521251 0.000000 10 H 4.114881 2.759989 2.646045 1.074028 0.000000 11 H 2.984035 2.646048 3.167122 1.072533 1.812582 12 C 3.631666 3.558974 2.842024 1.374969 2.129549 13 C 3.296585 4.131259 3.530408 2.416564 3.385344 14 H 4.471124 4.114524 2.983525 2.108688 2.435465 15 H 4.116075 5.075474 4.227114 3.380746 4.258706 16 H 2.997093 4.234978 4.075061 2.704934 3.762396 11 12 13 14 15 11 H 0.000000 12 C 2.125887 0.000000 13 C 2.703731 1.386847 0.000000 14 H 3.057521 1.076002 2.116909 0.000000 15 H 3.758821 2.135682 1.074257 2.438854 0.000000 16 H 2.550249 2.131506 1.073121 3.060189 1.810420 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 -1.070428 1.209673 0.253307 2 1 0 -1.363840 2.129286 -0.218107 3 1 0 -0.907013 1.275907 1.311836 4 6 0 -1.442511 -0.003146 -0.307002 5 6 0 -1.084893 -1.206810 0.253217 6 1 0 -1.804123 -0.001270 -1.320410 7 1 0 -1.361958 -2.129457 -0.221629 8 1 0 -0.894605 -1.274111 1.306601 9 6 0 1.085068 -1.206721 -0.253227 10 1 0 1.362195 -2.129320 0.221692 11 1 0 0.894780 -1.274141 -1.306590 12 6 0 1.442510 -0.002995 0.306970 13 6 0 1.070258 1.209798 -0.253301 14 1 0 1.803692 -0.001152 1.320541 15 1 0 1.363716 2.129384 0.218158 16 1 0 0.907130 1.276073 -1.311878 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5590043 3.6366785 2.3190222 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 227.4100274943 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part d\Chair_TS_Part_D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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) = -231.614674818 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 0.015763613 0.000131317 0.003816602 2 1 -0.000005580 0.000000140 0.000005274 3 1 0.000005702 0.000004818 0.000002210 4 6 -0.000165429 -0.000276398 -0.000017681 5 6 0.007763512 0.000126340 0.001719481 6 1 0.000020176 -0.000004855 0.000008724 7 1 -0.000049438 0.000006149 -0.000023545 8 1 -0.000073693 0.000011229 -0.000006665 9 6 -0.007767202 0.000133010 -0.001724097 10 1 0.000047535 0.000001104 0.000024012 11 1 0.000079356 0.000006175 0.000019001 12 6 0.000126810 -0.000265765 -0.000005461 13 6 -0.015714160 0.000135494 -0.003806260 14 1 0.000001947 -0.000014223 0.000002015 15 1 -0.000012331 -0.000000667 -0.000006736 16 1 -0.000020817 0.000006132 -0.000006875 ------------------------------------------------------------------- Cartesian Forces: Max 0.015763613 RMS 0.003683553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015600793 RMS 0.001897073 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04888 0.00787 0.01515 0.01780 0.02380 Eigenvalues --- 0.02415 0.03569 0.04688 0.06005 0.06113 Eigenvalues --- 0.06157 0.06353 0.06711 0.07138 0.07316 Eigenvalues --- 0.07928 0.07957 0.08032 0.08266 0.08325 Eigenvalues --- 0.08938 0.09363 0.11147 0.13888 0.15206 Eigenvalues --- 0.15500 0.16906 0.22053 0.36482 0.36483 Eigenvalues --- 0.36697 0.36699 0.36726 0.36727 0.36839 Eigenvalues --- 0.36840 0.36910 0.36912 0.44426 0.47506 Eigenvalues --- 0.49170 0.49653 Eigenvectors required to have negative eigenvalues: R4 R9 A25 A6 A18 1 0.62749 -0.60669 -0.11370 -0.11368 0.11120 A12 R13 R3 D2 D41 1 0.11120 -0.09173 -0.09173 -0.08913 -0.08912 RFO step: Lambda0=6.196461928D-04 Lambda=-7.84190453D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.624 Iteration 1 RMS(Cart)= 0.02951180 RMS(Int)= 0.00476491 Iteration 2 RMS(Cart)= 0.00660782 RMS(Int)= 0.00020345 Iteration 3 RMS(Cart)= 0.00000896 RMS(Int)= 0.00020338 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 0.00000 0.00000 0.00050 0.00050 2.03053 R2 2.02789 0.00000 0.00000 -0.00004 -0.00004 2.02785 R3 2.62076 0.00004 0.00000 -0.00533 -0.00531 2.61545 R4 4.15739 -0.01576 0.00000 -0.15850 -0.15848 3.99891 R5 2.59830 -0.00002 0.00000 0.00956 0.00955 2.60785 R6 2.03333 0.00000 0.00000 0.00014 0.00014 2.03347 R7 2.02961 0.00000 0.00000 0.00056 0.00056 2.03016 R8 2.02682 -0.00001 0.00000 0.00022 0.00022 2.02704 R9 4.21549 -0.00838 0.00000 -0.24620 -0.24622 3.96927 R10 2.02962 0.00000 0.00000 0.00055 0.00055 2.03017 R11 2.02679 0.00000 0.00000 0.00024 0.00024 2.02703 R12 2.59830 -0.00002 0.00000 0.00956 0.00955 2.60785 R13 2.62078 0.00004 0.00000 -0.00533 -0.00532 2.61546 R14 2.03335 0.00000 0.00000 0.00013 0.00013 2.03348 R15 2.03005 0.00000 0.00000 0.00049 0.00049 2.03054 R16 2.02790 0.00000 0.00000 -0.00004 -0.00004 2.02786 A1 2.00606 0.00006 0.00000 -0.00383 -0.00392 2.00214 A2 2.09213 -0.00005 0.00000 -0.00530 -0.00537 2.08676 A3 1.73596 -0.00045 0.00000 0.00815 0.00806 1.74402 A4 2.08667 -0.00012 0.00000 -0.00256 -0.00279 2.08388 A5 1.64980 -0.00008 0.00000 0.00729 0.00726 1.65706 A6 1.74013 0.00075 0.00000 0.00963 0.00984 1.74997 A7 2.13078 0.00001 0.00000 -0.01392 -0.01442 2.11636 A8 2.05910 -0.00007 0.00000 0.00249 0.00243 2.06153 A9 2.06316 0.00006 0.00000 0.00303 0.00297 2.06613 A10 2.09996 0.00004 0.00000 -0.00789 -0.00830 2.09167 A11 2.09588 0.00011 0.00000 -0.00769 -0.00859 2.08729 A12 1.73170 -0.00075 0.00000 0.02593 0.02610 1.75781 A13 2.01093 -0.00005 0.00000 -0.00751 -0.00798 2.00295 A14 1.72242 0.00048 0.00000 0.00652 0.00651 1.72893 A15 1.62132 0.00008 0.00000 0.02309 0.02315 1.64447 A16 1.72239 0.00048 0.00000 0.00653 0.00652 1.72891 A17 1.62131 0.00008 0.00000 0.02311 0.02317 1.64448 A18 1.73165 -0.00074 0.00000 0.02595 0.02613 1.75778 A19 2.01090 -0.00005 0.00000 -0.00749 -0.00796 2.00294 A20 2.09996 0.00004 0.00000 -0.00789 -0.00829 2.09166 A21 2.09595 0.00010 0.00000 -0.00772 -0.00863 2.08733 A22 2.13082 0.00000 0.00000 -0.01395 -0.01445 2.11638 A23 2.06301 0.00008 0.00000 0.00309 0.00303 2.06604 A24 2.05908 -0.00007 0.00000 0.00248 0.00243 2.06151 A25 1.74015 0.00076 0.00000 0.00961 0.00982 1.74998 A26 1.73609 -0.00046 0.00000 0.00809 0.00800 1.74409 A27 1.65008 -0.00009 0.00000 0.00719 0.00716 1.65724 A28 2.09202 -0.00005 0.00000 -0.00525 -0.00532 2.08670 A29 2.08663 -0.00012 0.00000 -0.00256 -0.00278 2.08385 A30 2.00602 0.00006 0.00000 -0.00381 -0.00390 2.00211 D1 3.13445 0.00022 0.00000 -0.01938 -0.01932 3.11514 D2 0.25903 0.00022 0.00000 0.01637 0.01635 0.27538 D3 -0.49208 -0.00003 0.00000 -0.04741 -0.04734 -0.53943 D4 2.91568 -0.00004 0.00000 -0.01166 -0.01168 2.90400 D5 1.26886 0.00030 0.00000 -0.03362 -0.03353 1.23533 D6 -1.60656 0.00030 0.00000 0.00213 0.00214 -1.60443 D7 -3.10147 0.00003 0.00000 -0.00502 -0.00495 -3.10641 D8 1.03969 -0.00001 0.00000 -0.00493 -0.00496 1.03473 D9 -0.98898 0.00003 0.00000 -0.00401 -0.00401 -0.99298 D10 1.15309 0.00006 0.00000 -0.00411 -0.00401 1.14908 D11 -0.98894 0.00002 0.00000 -0.00402 -0.00402 -0.99296 D12 -3.01761 0.00006 0.00000 -0.00310 -0.00307 -3.02067 D13 -0.95936 0.00006 0.00000 -0.00514 -0.00497 -0.96434 D14 -3.10140 0.00002 0.00000 -0.00505 -0.00498 -3.10638 D15 1.15312 0.00006 0.00000 -0.00413 -0.00403 1.14909 D16 -3.10744 0.00021 0.00000 0.00313 0.00318 -3.10427 D17 0.46357 -0.00003 0.00000 0.06653 0.06631 0.52988 D18 -1.26099 0.00031 0.00000 0.02530 0.02523 -1.23576 D19 -0.23261 0.00020 0.00000 -0.03279 -0.03267 -0.26528 D20 -2.94478 -0.00004 0.00000 0.03061 0.03047 -2.91431 D21 1.61384 0.00030 0.00000 -0.01061 -0.01061 1.60323 D22 3.10400 0.00003 0.00000 0.00263 0.00266 3.10667 D23 -1.15362 0.00006 0.00000 0.00033 0.00019 -1.15343 D24 0.96024 0.00007 0.00000 0.00159 0.00160 0.96184 D25 -1.03538 0.00000 0.00000 0.00365 0.00371 -1.03167 D26 0.99018 0.00003 0.00000 0.00136 0.00125 0.99142 D27 3.10403 0.00003 0.00000 0.00261 0.00265 3.10668 D28 0.99021 0.00002 0.00000 0.00134 0.00123 0.99144 D29 3.01577 0.00005 0.00000 -0.00096 -0.00124 3.01453 D30 -1.15356 0.00006 0.00000 0.00030 0.00016 -1.15339 D31 -1.26094 0.00031 0.00000 0.02526 0.02519 -1.23575 D32 1.61340 0.00030 0.00000 -0.01049 -0.01049 1.60292 D33 -3.10732 0.00021 0.00000 0.00306 0.00311 -3.10421 D34 -0.23298 0.00020 0.00000 -0.03269 -0.03257 -0.26555 D35 0.46359 -0.00003 0.00000 0.06652 0.06630 0.52990 D36 -2.94525 -0.00003 0.00000 0.03076 0.03062 -2.91462 D37 1.26885 0.00030 0.00000 -0.03361 -0.03352 1.23534 D38 3.13458 0.00022 0.00000 -0.01944 -0.01937 3.11521 D39 -0.49243 -0.00002 0.00000 -0.04726 -0.04719 -0.53962 D40 -1.60606 0.00029 0.00000 0.00197 0.00198 -1.60409 D41 0.25966 0.00021 0.00000 0.01614 0.01612 0.27578 D42 2.91584 -0.00003 0.00000 -0.01168 -0.01170 2.90414 Item Value Threshold Converged? Maximum Force 0.015758 0.000450 NO RMS Force 0.001916 0.000300 NO Maximum Displacement 0.120532 0.001800 NO RMS Displacement 0.034747 0.001200 NO Predicted change in Energy=-3.512274D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.029318 -1.205402 -0.245239 2 1 0 -1.330856 -2.125307 0.221050 3 1 0 -0.871922 -1.269996 -1.304759 4 6 0 -1.415572 0.001227 0.311903 5 6 0 -1.022341 1.203356 -0.240092 6 1 0 -1.781841 -0.001523 1.323713 7 1 0 -1.306629 2.126244 0.230667 8 1 0 -0.855142 1.271242 -1.297468 9 6 0 1.022483 1.203267 0.240090 10 1 0 1.306835 2.126120 -0.230706 11 1 0 0.855300 1.271215 1.297460 12 6 0 1.415571 0.001091 -0.311903 13 6 0 1.029189 -1.205508 0.245231 14 1 0 1.781540 -0.001663 -1.323827 15 1 0 1.330710 -2.125415 -0.221079 16 1 0 0.871970 -1.270108 1.304782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074512 0.000000 3 H 1.073093 1.808389 0.000000 4 C 1.384036 2.130159 2.127243 0.000000 5 C 2.408774 3.374586 2.696964 1.380015 0.000000 6 H 2.115946 2.435100 3.057097 1.076066 2.115197 7 H 3.376870 4.251631 3.752459 2.129357 1.074317 8 H 2.696533 3.750832 2.541304 2.125345 1.072663 9 C 3.201112 4.076515 3.477408 2.719222 2.100447 10 H 4.069013 5.023557 4.175426 3.495868 2.505323 11 H 3.473519 4.180227 4.026487 2.782274 2.427799 12 C 2.727188 3.514039 2.798938 2.899052 2.719193 13 C 2.116132 2.533067 2.453743 2.727180 3.201084 14 H 3.242416 4.072287 2.941071 3.591260 3.238565 15 H 2.533128 2.698039 2.599556 3.514077 4.076508 16 H 2.453905 2.599670 3.138609 2.799098 3.477509 6 7 8 9 10 6 H 0.000000 7 H 2.438846 0.000000 8 H 3.057661 1.808332 0.000000 9 C 3.238825 2.505341 2.427793 0.000000 10 H 4.059926 2.653876 2.557917 1.074319 0.000000 11 H 2.928321 2.557940 3.107935 1.072659 1.808325 12 C 3.591474 3.495858 2.782221 1.380015 2.129357 13 C 3.242622 4.069008 3.473458 2.408790 3.376884 14 H 4.439274 4.059708 2.927981 2.115151 2.438794 15 H 4.072502 5.023567 4.180172 3.374582 4.251612 16 H 2.941493 4.175550 4.026546 2.696999 3.752491 11 12 13 14 15 11 H 0.000000 12 C 2.125362 0.000000 13 C 2.696586 1.384041 0.000000 14 H 3.057660 1.076073 2.115944 0.000000 15 H 3.750875 2.130135 1.074517 2.435082 0.000000 16 H 2.541387 2.127232 1.073098 3.057099 1.808381 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 -1.025742 1.205192 0.259655 2 1 0 -1.333768 2.125106 -0.202356 3 1 0 -0.853490 1.269782 1.316862 4 6 0 -1.419811 -0.001426 -0.292011 5 6 0 -1.018906 -1.203566 0.254412 6 1 0 -1.800243 0.001335 -1.298581 7 1 0 -1.309799 -2.126446 -0.212311 8 1 0 -0.836886 -1.271457 1.309336 9 6 0 1.018977 -1.203536 -0.254421 10 1 0 1.309883 -2.126396 0.212339 11 1 0 0.836970 -1.271478 -1.309340 12 6 0 1.419808 -0.001371 0.292001 13 6 0 1.025680 1.205239 -0.259656 14 1 0 1.799942 0.001373 1.298690 15 1 0 1.333741 2.125137 0.202376 16 1 0 0.853608 1.269844 -1.316895 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911900 3.8653577 2.4137709 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 230.1907213483 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part d\Chair_TS_Part_D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000000 -0.006276 0.000017 Ang= 0.72 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.618083080 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006832373 0.000105661 0.002179315 2 1 0.000058598 -0.000445773 -0.000124983 3 1 -0.000328100 -0.000297786 -0.000193019 4 6 -0.003112350 -0.003251032 0.000625309 5 6 0.008269671 0.003065143 0.000473430 6 1 0.000142256 0.000224795 -0.000082112 7 1 -0.001051271 0.000352932 -0.000359059 8 1 -0.001670446 0.000244922 -0.000677907 9 6 -0.008270754 0.003068646 -0.000473813 10 1 0.001050052 0.000350927 0.000359017 11 1 0.001673825 0.000242192 0.000682164 12 6 0.003088549 -0.003246637 -0.000639740 13 6 -0.006803493 0.000108206 -0.002171949 14 1 -0.000128057 0.000220683 0.000089764 15 1 -0.000069294 -0.000445511 0.000123712 16 1 0.000318443 -0.000297369 0.000189872 ------------------------------------------------------------------- Cartesian Forces: Max 0.008270754 RMS 0.002541502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005860820 RMS 0.001035777 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05084 0.00813 0.01477 0.01855 0.02390 Eigenvalues --- 0.02437 0.03567 0.04629 0.06028 0.06140 Eigenvalues --- 0.06235 0.06313 0.06863 0.07195 0.07280 Eigenvalues --- 0.07862 0.07954 0.08054 0.08308 0.08485 Eigenvalues --- 0.09061 0.09367 0.11289 0.14115 0.15017 Eigenvalues --- 0.15352 0.16918 0.22064 0.36482 0.36483 Eigenvalues --- 0.36698 0.36699 0.36726 0.36728 0.36839 Eigenvalues --- 0.36840 0.36911 0.36913 0.44294 0.47397 Eigenvalues --- 0.49165 0.49735 Eigenvectors required to have negative eigenvalues: R9 R4 A18 A12 A25 1 0.63408 -0.59543 -0.11428 -0.11428 0.10814 A6 R12 R5 D19 D34 1 0.10812 -0.09097 -0.09096 0.09070 0.09069 RFO step: Lambda0=1.487498842D-06 Lambda=-2.48941917D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02626347 RMS(Int)= 0.00053863 Iteration 2 RMS(Cart)= 0.00039878 RMS(Int)= 0.00038593 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00038593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03053 0.00031 0.00000 0.00220 0.00220 2.03273 R2 2.02785 0.00016 0.00000 0.00113 0.00113 2.02898 R3 2.61545 0.00072 0.00000 0.00691 0.00694 2.62239 R4 3.99891 -0.00586 0.00000 -0.19477 -0.19471 3.80420 R5 2.60785 0.00408 0.00000 0.01622 0.01619 2.62404 R6 2.03347 -0.00013 0.00000 -0.00055 -0.00055 2.03292 R7 2.03016 0.00042 0.00000 0.00267 0.00267 2.03284 R8 2.02704 0.00042 0.00000 0.00220 0.00220 2.02924 R9 3.96927 -0.00346 0.00000 -0.16286 -0.16292 3.80635 R10 2.03017 0.00042 0.00000 0.00267 0.00267 2.03284 R11 2.02703 0.00043 0.00000 0.00221 0.00221 2.02924 R12 2.60785 0.00408 0.00000 0.01622 0.01619 2.62404 R13 2.61546 0.00072 0.00000 0.00691 0.00694 2.62240 R14 2.03348 -0.00013 0.00000 -0.00056 -0.00056 2.03293 R15 2.03054 0.00031 0.00000 0.00218 0.00218 2.03273 R16 2.02786 0.00016 0.00000 0.00113 0.00113 2.02899 A1 2.00214 -0.00017 0.00000 -0.01263 -0.01293 1.98921 A2 2.08676 0.00009 0.00000 -0.00482 -0.00514 2.08162 A3 1.74402 -0.00022 0.00000 0.00498 0.00487 1.74889 A4 2.08388 -0.00007 0.00000 -0.00727 -0.00807 2.07582 A5 1.65706 -0.00009 0.00000 0.01762 0.01763 1.67469 A6 1.74997 0.00057 0.00000 0.02683 0.02707 1.77704 A7 2.11636 0.00012 0.00000 -0.01091 -0.01181 2.10455 A8 2.06153 0.00014 0.00000 0.00183 0.00170 2.06323 A9 2.06613 -0.00033 0.00000 -0.00384 -0.00393 2.06220 A10 2.09167 -0.00002 0.00000 -0.01034 -0.01109 2.08058 A11 2.08729 -0.00036 0.00000 -0.01269 -0.01403 2.07326 A12 1.75781 -0.00046 0.00000 0.01865 0.01880 1.77660 A13 2.00295 -0.00029 0.00000 -0.01428 -0.01559 1.98737 A14 1.72893 0.00071 0.00000 0.02324 0.02325 1.75218 A15 1.64447 0.00122 0.00000 0.03736 0.03750 1.68197 A16 1.72891 0.00071 0.00000 0.02325 0.02327 1.75217 A17 1.64448 0.00122 0.00000 0.03736 0.03751 1.68199 A18 1.75778 -0.00045 0.00000 0.01867 0.01882 1.77660 A19 2.00294 -0.00029 0.00000 -0.01426 -0.01557 1.98737 A20 2.09166 -0.00002 0.00000 -0.01032 -0.01108 2.08059 A21 2.08733 -0.00036 0.00000 -0.01273 -0.01408 2.07325 A22 2.11638 0.00012 0.00000 -0.01094 -0.01183 2.10455 A23 2.06604 -0.00032 0.00000 -0.00377 -0.00386 2.06219 A24 2.06151 0.00014 0.00000 0.00184 0.00171 2.06323 A25 1.74998 0.00057 0.00000 0.02682 0.02706 1.77703 A26 1.74409 -0.00023 0.00000 0.00490 0.00478 1.74887 A27 1.65724 -0.00010 0.00000 0.01746 0.01747 1.67471 A28 2.08670 0.00010 0.00000 -0.00476 -0.00507 2.08163 A29 2.08385 -0.00007 0.00000 -0.00725 -0.00804 2.07581 A30 2.00211 -0.00017 0.00000 -0.01261 -0.01290 1.98922 D1 3.11514 -0.00014 0.00000 -0.01755 -0.01755 3.09759 D2 0.27538 0.00019 0.00000 0.03151 0.03147 0.30685 D3 -0.53943 -0.00050 0.00000 -0.07447 -0.07431 -0.61374 D4 2.90400 -0.00017 0.00000 -0.02541 -0.02528 2.87871 D5 1.23533 -0.00028 0.00000 -0.03930 -0.03927 1.19606 D6 -1.60443 0.00005 0.00000 0.00975 0.00975 -1.59467 D7 -3.10641 -0.00007 0.00000 -0.00022 -0.00022 -3.10663 D8 1.03473 -0.00029 0.00000 -0.00545 -0.00556 1.02917 D9 -0.99298 -0.00005 0.00000 0.00251 0.00259 -0.99039 D10 1.14908 0.00016 0.00000 0.00771 0.00792 1.15700 D11 -0.99296 -0.00005 0.00000 0.00249 0.00257 -0.99039 D12 -3.02067 0.00019 0.00000 0.01044 0.01072 -3.00995 D13 -0.96434 0.00014 0.00000 0.00497 0.00510 -0.95924 D14 -3.10638 -0.00007 0.00000 -0.00026 -0.00025 -3.10663 D15 1.14909 0.00016 0.00000 0.00770 0.00790 1.15699 D16 -3.10427 -0.00050 0.00000 0.00375 0.00391 -3.10036 D17 0.52988 0.00111 0.00000 0.09239 0.09190 0.62178 D18 -1.23576 0.00004 0.00000 0.04032 0.04022 -1.19554 D19 -0.26528 -0.00075 0.00000 -0.04449 -0.04414 -0.30942 D20 -2.91431 0.00086 0.00000 0.04415 0.04385 -2.87047 D21 1.60323 -0.00021 0.00000 -0.00791 -0.00784 1.59539 D22 3.10667 -0.00012 0.00000 -0.00124 -0.00138 3.10528 D23 -1.15343 -0.00005 0.00000 -0.00419 -0.00430 -1.15772 D24 0.96184 -0.00019 0.00000 -0.00371 -0.00387 0.95796 D25 -1.03167 -0.00006 0.00000 0.00121 0.00108 -1.03059 D26 0.99142 0.00002 0.00000 -0.00173 -0.00183 0.98959 D27 3.10668 -0.00013 0.00000 -0.00126 -0.00141 3.10528 D28 0.99144 0.00002 0.00000 -0.00175 -0.00185 0.98959 D29 3.01453 0.00009 0.00000 -0.00470 -0.00476 3.00977 D30 -1.15339 -0.00005 0.00000 -0.00422 -0.00434 -1.15773 D31 -1.23575 0.00004 0.00000 0.04030 0.04019 -1.19556 D32 1.60292 -0.00020 0.00000 -0.00769 -0.00761 1.59530 D33 -3.10421 -0.00051 0.00000 0.00369 0.00385 -3.10036 D34 -0.26555 -0.00075 0.00000 -0.04430 -0.04396 -0.30950 D35 0.52990 0.00111 0.00000 0.09237 0.09188 0.62178 D36 -2.91462 0.00086 0.00000 0.04438 0.04408 -2.87054 D37 1.23534 -0.00028 0.00000 -0.03929 -0.03926 1.19608 D38 3.11521 -0.00014 0.00000 -0.01762 -0.01763 3.09758 D39 -0.53962 -0.00049 0.00000 -0.07427 -0.07411 -0.61373 D40 -1.60409 0.00004 0.00000 0.00951 0.00951 -1.59458 D41 0.27578 0.00018 0.00000 0.03118 0.03114 0.30692 D42 2.90414 -0.00017 0.00000 -0.02547 -0.02535 2.87880 Item Value Threshold Converged? Maximum Force 0.005861 0.000450 NO RMS Force 0.001036 0.000300 NO Maximum Displacement 0.094493 0.001800 NO RMS Displacement 0.026239 0.001200 NO Predicted change in Energy=-1.385961D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979315 -1.205481 -0.232751 2 1 0 -1.285231 -2.127026 0.230111 3 1 0 -0.841254 -1.275730 -1.295211 4 6 0 -1.400675 -0.000417 0.311323 5 6 0 -0.979828 1.205878 -0.232645 6 1 0 -1.770591 -0.000160 1.321500 7 1 0 -1.289038 2.126579 0.229844 8 1 0 -0.849763 1.276169 -1.296248 9 6 0 0.979934 1.205795 0.232623 10 1 0 1.289211 2.126474 -0.229865 11 1 0 0.849894 1.276087 1.296229 12 6 0 1.400678 -0.000534 -0.311350 13 6 0 0.979225 -1.205561 0.232740 14 1 0 1.770509 -0.000308 -1.321559 15 1 0 1.285048 -2.127138 -0.230121 16 1 0 0.841173 -1.275787 1.295203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075673 0.000000 3 H 1.073692 1.802340 0.000000 4 C 1.387710 2.131288 2.126105 0.000000 5 C 2.411359 3.378707 2.703077 1.388583 0.000000 6 H 2.120050 2.439316 3.055801 1.075777 2.120189 7 H 3.378246 4.253607 3.755264 2.131482 1.075731 8 H 2.703034 3.755149 2.551914 2.125432 1.073829 9 C 3.141573 4.029725 3.436418 2.669915 2.014235 10 H 4.030899 4.993155 4.153172 3.471605 2.448682 11 H 3.441215 4.156507 4.010899 2.768496 2.385428 12 C 2.668790 3.468322 2.760501 2.869721 2.669912 13 C 2.013097 2.444764 2.377751 2.668796 3.141577 14 H 3.193662 4.033381 2.906665 3.566892 3.194522 15 H 2.444749 2.611159 2.525959 3.468316 4.029723 16 H 2.377764 2.525989 3.088819 2.760520 3.436426 6 7 8 9 10 6 H 0.000000 7 H 2.438570 0.000000 8 H 3.054431 1.801421 0.000000 9 C 3.194585 2.448691 2.385412 0.000000 10 H 4.036298 2.618913 2.536810 1.075731 0.000000 11 H 2.914857 2.536837 3.099963 1.073829 1.801422 12 C 3.566952 3.471610 2.768480 1.388582 2.131485 13 C 3.193725 4.030903 3.441219 2.411356 3.378247 14 H 4.418728 4.036252 2.914766 2.120183 2.438575 15 H 4.033422 4.993155 4.156507 3.378709 4.253615 16 H 2.906755 4.153178 4.010906 2.703069 3.755257 11 12 13 14 15 11 H 0.000000 12 C 2.125425 0.000000 13 C 2.703019 1.387712 0.000000 14 H 3.054428 1.075778 2.120050 0.000000 15 H 3.755136 2.131294 1.075673 2.439328 0.000000 16 H 2.551890 2.126106 1.073693 3.055807 1.802342 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 -0.973097 1.205469 0.257284 2 1 0 -1.290504 2.127031 -0.197742 3 1 0 -0.808371 1.275709 1.315937 4 6 0 -1.408060 0.000429 -0.276029 5 6 0 -0.973733 -1.205889 0.257187 6 1 0 -1.803249 0.000193 -1.276590 7 1 0 -1.294517 -2.126574 -0.197386 8 1 0 -0.816980 -1.276190 1.317185 9 6 0 0.973716 -1.205904 -0.257192 10 1 0 1.294473 -2.126600 0.197375 11 1 0 0.816979 -1.276186 -1.317193 12 6 0 1.408059 0.000403 0.276035 13 6 0 0.973125 1.205452 -0.257287 14 1 0 1.803165 0.000156 1.276630 15 1 0 1.290531 2.127013 0.197742 16 1 0 0.808415 1.275689 -1.315945 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5947997 4.0608625 2.4821060 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 232.1282241219 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\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part d\Chair_TS_Part_D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000000 -0.005431 0.000014 Ang= -0.62 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=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619256714 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000486109 -0.000281343 -0.000707553 2 1 -0.000708909 0.000059197 -0.000102367 3 1 -0.000981873 -0.000228908 -0.000465418 4 6 -0.002244836 0.000094193 0.000882153 5 6 0.000805024 0.000249938 -0.000481175 6 1 0.000067893 -0.000085069 0.000138449 7 1 -0.000522084 -0.000068640 0.000044369 8 1 -0.000299370 0.000260726 -0.000371910 9 6 -0.000804125 0.000250178 0.000482796 10 1 0.000521875 -0.000068918 -0.000044714 11 1 0.000299111 0.000261531 0.000372229 12 6 0.002240276 0.000092323 -0.000885073 13 6 -0.000486334 -0.000280073 0.000707765 14 1 -0.000064478 -0.000085653 -0.000136507 15 1 0.000709379 0.000059622 0.000102293 16 1 0.000982343 -0.000229107 0.000464663 ------------------------------------------------------------------- Cartesian Forces: Max 0.002244836 RMS 0.000643323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002377275 RMS 0.000441111 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05058 0.00833 0.01457 0.01988 0.02405 Eigenvalues --- 0.02485 0.03557 0.04536 0.06016 0.06165 Eigenvalues --- 0.06225 0.06390 0.07054 0.07094 0.07282 Eigenvalues --- 0.07753 0.08007 0.08019 0.08447 0.08549 Eigenvalues --- 0.09234 0.09542 0.11496 0.14468 0.14772 Eigenvalues --- 0.15133 0.16976 0.22075 0.36482 0.36483 Eigenvalues --- 0.36698 0.36699 0.36726 0.36728 0.36839 Eigenvalues --- 0.36843 0.36911 0.36915 0.44217 0.47349 Eigenvalues --- 0.49159 0.49701 Eigenvectors required to have negative eigenvalues: R9 R4 A18 A12 A25 1 -0.64673 0.58302 0.11544 0.11543 -0.10496 A6 R12 R5 D19 D34 1 -0.10494 0.09182 0.09182 -0.09138 -0.09136 RFO step: Lambda0=7.334629003D-06 Lambda=-1.43229417D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00627382 RMS(Int)= 0.00001696 Iteration 2 RMS(Cart)= 0.00001264 RMS(Int)= 0.00001166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03273 0.00011 0.00000 0.00021 0.00021 2.03294 R2 2.02898 0.00035 0.00000 0.00092 0.00092 2.02991 R3 2.62239 0.00093 0.00000 0.00244 0.00244 2.62483 R4 3.80420 0.00238 0.00000 0.01266 0.01266 3.81687 R5 2.62404 0.00091 0.00000 0.00051 0.00051 2.62455 R6 2.03292 0.00011 0.00000 0.00029 0.00029 2.03321 R7 2.03284 0.00011 0.00000 0.00020 0.00020 2.03304 R8 2.02924 0.00035 0.00000 0.00086 0.00086 2.03010 R9 3.80635 0.00117 0.00000 0.02297 0.02297 3.82932 R10 2.03284 0.00011 0.00000 0.00020 0.00020 2.03304 R11 2.02924 0.00035 0.00000 0.00086 0.00086 2.03010 R12 2.62404 0.00091 0.00000 0.00051 0.00051 2.62456 R13 2.62240 0.00092 0.00000 0.00243 0.00243 2.62483 R14 2.03293 0.00011 0.00000 0.00029 0.00029 2.03321 R15 2.03273 0.00011 0.00000 0.00021 0.00021 2.03294 R16 2.02899 0.00035 0.00000 0.00092 0.00092 2.02991 A1 1.98921 -0.00012 0.00000 -0.00264 -0.00269 1.98653 A2 2.08162 -0.00040 0.00000 -0.00425 -0.00427 2.07735 A3 1.74889 0.00047 0.00000 0.00449 0.00450 1.75339 A4 2.07582 -0.00002 0.00000 -0.00118 -0.00122 2.07459 A5 1.67469 0.00054 0.00000 0.00811 0.00811 1.68281 A6 1.77704 0.00001 0.00000 0.00247 0.00247 1.77951 A7 2.10455 -0.00039 0.00000 -0.00160 -0.00160 2.10295 A8 2.06323 0.00012 0.00000 -0.00030 -0.00030 2.06293 A9 2.06220 0.00020 0.00000 0.00054 0.00054 2.06274 A10 2.08058 -0.00038 0.00000 -0.00335 -0.00335 2.07723 A11 2.07326 0.00010 0.00000 0.00201 0.00201 2.07527 A12 1.77660 0.00026 0.00000 0.00038 0.00039 1.77699 A13 1.98737 -0.00003 0.00000 -0.00060 -0.00060 1.98676 A14 1.75218 0.00019 0.00000 0.00272 0.00272 1.75490 A15 1.68197 0.00011 0.00000 0.00056 0.00055 1.68252 A16 1.75217 0.00019 0.00000 0.00272 0.00272 1.75489 A17 1.68199 0.00011 0.00000 0.00055 0.00055 1.68253 A18 1.77660 0.00026 0.00000 0.00038 0.00038 1.77698 A19 1.98737 -0.00003 0.00000 -0.00060 -0.00061 1.98676 A20 2.08059 -0.00038 0.00000 -0.00335 -0.00336 2.07723 A21 2.07325 0.00010 0.00000 0.00202 0.00202 2.07527 A22 2.10455 -0.00039 0.00000 -0.00160 -0.00160 2.10294 A23 2.06219 0.00020 0.00000 0.00056 0.00055 2.06274 A24 2.06323 0.00012 0.00000 -0.00030 -0.00030 2.06293 A25 1.77703 0.00001 0.00000 0.00247 0.00247 1.77950 A26 1.74887 0.00047 0.00000 0.00450 0.00451 1.75338 A27 1.67471 0.00054 0.00000 0.00811 0.00811 1.68282 A28 2.08163 -0.00040 0.00000 -0.00425 -0.00428 2.07735 A29 2.07581 -0.00002 0.00000 -0.00118 -0.00122 2.07459 A30 1.98922 -0.00012 0.00000 -0.00264 -0.00269 1.98653 D1 3.09759 0.00028 0.00000 0.00355 0.00353 3.10112 D2 0.30685 0.00046 0.00000 0.00774 0.00772 0.31458 D3 -0.61374 -0.00078 0.00000 -0.01262 -0.01261 -0.62634 D4 2.87871 -0.00061 0.00000 -0.00843 -0.00842 2.87030 D5 1.19606 -0.00013 0.00000 -0.00181 -0.00180 1.19426 D6 -1.59467 0.00004 0.00000 0.00238 0.00239 -1.59229 D7 -3.10663 -0.00007 0.00000 0.00216 0.00217 -3.10446 D8 1.02917 0.00019 0.00000 0.00424 0.00425 1.03342 D9 -0.99039 0.00008 0.00000 0.00404 0.00404 -0.98635 D10 1.15700 -0.00018 0.00000 0.00196 0.00195 1.15895 D11 -0.99039 0.00008 0.00000 0.00404 0.00404 -0.98635 D12 -3.00995 -0.00003 0.00000 0.00383 0.00383 -3.00613 D13 -0.95924 -0.00033 0.00000 0.00008 0.00008 -0.95916 D14 -3.10663 -0.00007 0.00000 0.00216 0.00217 -3.10446 D15 1.15699 -0.00018 0.00000 0.00196 0.00195 1.15895 D16 -3.10036 -0.00021 0.00000 0.00016 0.00016 -3.10020 D17 0.62178 0.00037 0.00000 0.00395 0.00395 0.62573 D18 -1.19554 0.00004 0.00000 0.00233 0.00233 -1.19321 D19 -0.30942 -0.00040 0.00000 -0.00419 -0.00419 -0.31361 D20 -2.87047 0.00018 0.00000 -0.00041 -0.00041 -2.87087 D21 1.59539 -0.00014 0.00000 -0.00202 -0.00202 1.59337 D22 3.10528 0.00006 0.00000 -0.00119 -0.00119 3.10409 D23 -1.15772 0.00009 0.00000 -0.00110 -0.00110 -1.15882 D24 0.95796 0.00030 0.00000 0.00130 0.00130 0.95926 D25 -1.03059 -0.00018 0.00000 -0.00368 -0.00368 -1.03426 D26 0.98959 -0.00015 0.00000 -0.00358 -0.00358 0.98601 D27 3.10528 0.00006 0.00000 -0.00119 -0.00119 3.10409 D28 0.98959 -0.00015 0.00000 -0.00358 -0.00358 0.98601 D29 3.00977 -0.00012 0.00000 -0.00349 -0.00349 3.00628 D30 -1.15773 0.00009 0.00000 -0.00109 -0.00109 -1.15882 D31 -1.19556 0.00004 0.00000 0.00234 0.00234 -1.19322 D32 1.59530 -0.00014 0.00000 -0.00196 -0.00196 1.59334 D33 -3.10036 -0.00021 0.00000 0.00016 0.00016 -3.10020 D34 -0.30950 -0.00040 0.00000 -0.00413 -0.00413 -0.31363 D35 0.62178 0.00037 0.00000 0.00394 0.00394 0.62572 D36 -2.87054 0.00018 0.00000 -0.00035 -0.00035 -2.87090 D37 1.19608 -0.00013 0.00000 -0.00181 -0.00180 1.19427 D38 3.09758 0.00029 0.00000 0.00356 0.00354 3.10112 D39 -0.61373 -0.00078 0.00000 -0.01262 -0.01261 -0.62634 D40 -1.59458 0.00004 0.00000 0.00232 0.00232 -1.59226 D41 0.30692 0.00046 0.00000 0.00768 0.00767 0.31459 D42 2.87880 -0.00061 0.00000 -0.00849 -0.00848 2.87032 Item Value Threshold Converged? Maximum Force 0.002377 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 0.022591 0.001800 NO RMS Displacement 0.006275 0.001200 NO Predicted change in Energy=-6.795937D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982592 -1.205721 -0.233472 2 1 0 -1.293499 -2.125499 0.229844 3 1 0 -0.853208 -1.277979 -1.297382 4 6 0 -1.407490 -0.000141 0.309994 5 6 0 -0.985639 1.205886 -0.234487 6 1 0 -1.776406 -0.000047 1.320698 7 1 0 -1.298213 2.125258 0.228635 8 1 0 -0.855666 1.278057 -1.298432 9 6 0 0.985740 1.205803 0.234463 10 1 0 1.298384 2.125151 -0.228658 11 1 0 0.855783 1.277980 1.298411 12 6 0 1.407486 -0.000259 -0.310022 13 6 0 0.982494 -1.205801 0.233456 14 1 0 1.776374 -0.000200 -1.320737 15 1 0 1.293317 -2.125610 -0.229857 16 1 0 0.853115 -1.278037 1.297367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075787 0.000000 3 H 1.074181 1.801268 0.000000 4 C 1.388999 2.129922 2.126912 0.000000 5 C 2.411609 3.377648 2.704971 1.388855 0.000000 6 H 2.121141 2.437357 3.056100 1.075929 2.120893 7 H 3.377659 4.250760 3.756165 2.129761 1.075839 8 H 2.705440 3.756531 2.556038 2.127283 1.074282 9 C 3.147816 4.036400 3.449268 2.680962 2.026389 10 H 4.037027 4.999611 4.165670 3.482638 2.462081 11 H 3.448922 4.164723 4.023893 2.780821 2.397041 12 C 2.677960 3.478997 2.778162 2.882448 2.680958 13 C 2.019799 2.454792 2.391333 2.677966 3.147817 14 H 3.201144 4.042935 2.923691 3.577188 3.203639 15 H 2.454785 2.627345 2.542765 3.478996 4.036400 16 H 2.391342 2.542783 3.105520 2.778176 3.449270 6 7 8 9 10 6 H 0.000000 7 H 2.436840 0.000000 8 H 3.056331 1.801536 0.000000 9 C 3.203659 2.462087 2.397032 0.000000 10 H 4.046147 2.636557 2.549885 1.075838 0.000000 11 H 2.926136 2.549901 3.110088 1.074282 1.801536 12 C 3.577208 3.482639 2.780810 1.388855 2.129763 13 C 3.201167 4.037029 3.448922 2.411606 3.377658 14 H 4.427124 4.046135 2.926102 2.120894 2.436847 15 H 4.042949 4.999611 4.164724 3.377648 4.250763 16 H 2.923728 4.165671 4.023894 2.704961 3.756156 11 12 13 14 15 11 H 0.000000 12 C 2.127281 0.000000 13 C 2.705431 1.388999 0.000000 14 H 3.056332 1.075929 2.121140 0.000000 15 H 3.756523 2.129924 1.075787 2.437361 0.000000 16 H 2.556019 2.126909 1.074181 3.056099 1.801269 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 -0.976891 1.205719 0.256042 2 1 0 -1.298347 2.125513 -0.199988 3 1 0 -0.823022 1.277968 1.316687 4 6 0 -1.414260 0.000160 -0.277490 5 6 0 -0.980033 -1.205888 0.257125 6 1 0 -1.806367 0.000085 -1.279425 7 1 0 -1.303241 -2.125244 -0.198671 8 1 0 -0.825581 -1.278068 1.317793 9 6 0 0.980017 -1.205901 -0.257127 10 1 0 1.303204 -2.125265 0.198666 11 1 0 0.825574 -1.278071 -1.317797 12 6 0 1.414256 0.000139 0.277495 13 6 0 0.976914 1.205703 -0.256044 14 1 0 1.806337 0.000060 1.279441 15 1 0 1.298375 2.125495 0.199983 16 1 0 0.823056 1.277947 -1.316692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5931231 4.0250676 2.4688998 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6978637075 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\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part d\Chair_TS_Part_D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000756 -0.000001 Ang= 0.09 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=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619319934 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000808543 -0.000641104 -0.000281876 2 1 -0.000204344 -0.000115310 -0.000004719 3 1 -0.000069766 -0.000010036 -0.000080535 4 6 0.000352630 0.000873915 0.000317793 5 6 -0.000425833 -0.000176264 -0.000002327 6 1 0.000041827 -0.000005913 -0.000035909 7 1 0.000047399 0.000105977 0.000049049 8 1 0.000230122 -0.000031360 0.000089603 9 6 0.000426018 -0.000176517 0.000002538 10 1 -0.000047293 0.000105985 -0.000049264 11 1 -0.000230392 -0.000031149 -0.000089855 12 6 -0.000352856 0.000874026 -0.000318333 13 6 -0.000809154 -0.000640961 0.000282126 14 1 -0.000041080 -0.000005652 0.000036570 15 1 0.000204664 -0.000115259 0.000004642 16 1 0.000069515 -0.000010379 0.000080498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874026 RMS 0.000322374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000776787 RMS 0.000160698 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05746 0.00819 0.01352 0.02006 0.02406 Eigenvalues --- 0.02471 0.03561 0.04532 0.06033 0.06093 Eigenvalues --- 0.06232 0.06370 0.07047 0.07087 0.07338 Eigenvalues --- 0.07718 0.07999 0.08007 0.08213 0.08509 Eigenvalues --- 0.09251 0.10734 0.11521 0.14748 0.15056 Eigenvalues --- 0.15111 0.16975 0.22075 0.36482 0.36487 Eigenvalues --- 0.36697 0.36698 0.36724 0.36726 0.36832 Eigenvalues --- 0.36839 0.36911 0.36931 0.44256 0.47297 Eigenvalues --- 0.49161 0.49739 Eigenvectors required to have negative eigenvalues: R9 R4 A18 A12 A25 1 0.63460 -0.57442 -0.11181 -0.11181 0.10379 A6 R13 R3 D38 D1 1 0.10376 0.10016 0.10016 0.09886 0.09882 RFO step: Lambda0=3.691352255D-06 Lambda=-9.68520909D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00189990 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03294 0.00016 0.00000 0.00042 0.00042 2.03336 R2 2.02991 0.00007 0.00000 0.00018 0.00018 2.03009 R3 2.62483 0.00078 0.00000 0.00068 0.00068 2.62550 R4 3.81687 -0.00048 0.00000 0.00082 0.00082 3.81768 R5 2.62455 -0.00021 0.00000 0.00077 0.00077 2.62533 R6 2.03321 -0.00005 0.00000 -0.00012 -0.00012 2.03309 R7 2.03304 0.00010 0.00000 0.00030 0.00030 2.03334 R8 2.03010 -0.00006 0.00000 -0.00008 -0.00008 2.03001 R9 3.82932 -0.00029 0.00000 -0.01116 -0.01116 3.81816 R10 2.03304 0.00010 0.00000 0.00030 0.00030 2.03334 R11 2.03010 -0.00006 0.00000 -0.00008 -0.00008 2.03001 R12 2.62456 -0.00021 0.00000 0.00077 0.00077 2.62533 R13 2.62483 0.00078 0.00000 0.00068 0.00068 2.62550 R14 2.03321 -0.00005 0.00000 -0.00012 -0.00012 2.03309 R15 2.03294 0.00016 0.00000 0.00042 0.00042 2.03336 R16 2.02991 0.00007 0.00000 0.00018 0.00018 2.03009 A1 1.98653 -0.00003 0.00000 -0.00032 -0.00032 1.98620 A2 2.07735 0.00004 0.00000 -0.00041 -0.00041 2.07694 A3 1.75339 0.00008 0.00000 0.00184 0.00184 1.75523 A4 2.07459 -0.00006 0.00000 0.00022 0.00022 2.07481 A5 1.68281 0.00018 0.00000 0.00090 0.00090 1.68371 A6 1.77951 -0.00015 0.00000 -0.00170 -0.00169 1.77781 A7 2.10295 0.00013 0.00000 0.00068 0.00068 2.10363 A8 2.06293 -0.00007 0.00000 -0.00035 -0.00035 2.06258 A9 2.06274 -0.00002 0.00000 -0.00022 -0.00022 2.06252 A10 2.07723 0.00006 0.00000 -0.00010 -0.00010 2.07713 A11 2.07527 0.00003 0.00000 -0.00005 -0.00005 2.07522 A12 1.77699 -0.00002 0.00000 0.00063 0.00063 1.77762 A13 1.98676 0.00002 0.00000 -0.00029 -0.00029 1.98647 A14 1.75490 -0.00003 0.00000 -0.00019 -0.00019 1.75471 A15 1.68252 -0.00014 0.00000 0.00032 0.00032 1.68284 A16 1.75489 -0.00003 0.00000 -0.00019 -0.00019 1.75471 A17 1.68253 -0.00014 0.00000 0.00031 0.00031 1.68285 A18 1.77698 -0.00002 0.00000 0.00063 0.00063 1.77762 A19 1.98676 0.00002 0.00000 -0.00029 -0.00029 1.98647 A20 2.07723 0.00006 0.00000 -0.00010 -0.00010 2.07713 A21 2.07527 0.00003 0.00000 -0.00005 -0.00005 2.07522 A22 2.10294 0.00013 0.00000 0.00068 0.00068 2.10363 A23 2.06274 -0.00002 0.00000 -0.00022 -0.00022 2.06252 A24 2.06293 -0.00007 0.00000 -0.00035 -0.00035 2.06258 A25 1.77950 -0.00015 0.00000 -0.00169 -0.00169 1.77781 A26 1.75338 0.00008 0.00000 0.00185 0.00185 1.75523 A27 1.68282 0.00018 0.00000 0.00090 0.00090 1.68371 A28 2.07735 0.00004 0.00000 -0.00041 -0.00041 2.07694 A29 2.07459 -0.00006 0.00000 0.00022 0.00022 2.07481 A30 1.98653 -0.00003 0.00000 -0.00032 -0.00033 1.98620 D1 3.10112 0.00019 0.00000 0.00106 0.00106 3.10219 D2 0.31458 0.00008 0.00000 0.00079 0.00079 0.31536 D3 -0.62634 0.00008 0.00000 0.00001 0.00001 -0.62633 D4 2.87030 -0.00004 0.00000 -0.00027 -0.00027 2.87003 D5 1.19426 0.00018 0.00000 0.00011 0.00011 1.19437 D6 -1.59229 0.00006 0.00000 -0.00016 -0.00016 -1.59245 D7 -3.10446 0.00007 0.00000 0.00092 0.00092 -3.10354 D8 1.03342 0.00005 0.00000 0.00129 0.00129 1.03471 D9 -0.98635 0.00002 0.00000 0.00100 0.00100 -0.98536 D10 1.15895 0.00004 0.00000 0.00063 0.00063 1.15958 D11 -0.98635 0.00002 0.00000 0.00099 0.00099 -0.98536 D12 -3.00613 -0.00001 0.00000 0.00070 0.00070 -3.00542 D13 -0.95916 0.00009 0.00000 0.00056 0.00056 -0.95861 D14 -3.10446 0.00007 0.00000 0.00092 0.00092 -3.10354 D15 1.15895 0.00004 0.00000 0.00063 0.00063 1.15958 D16 -3.10020 -0.00001 0.00000 -0.00149 -0.00149 -3.10169 D17 0.62573 -0.00021 0.00000 -0.00059 -0.00059 0.62513 D18 -1.19321 -0.00004 0.00000 -0.00135 -0.00135 -1.19456 D19 -0.31361 0.00010 0.00000 -0.00124 -0.00124 -0.31486 D20 -2.87087 -0.00010 0.00000 -0.00034 -0.00034 -2.87122 D21 1.59337 0.00007 0.00000 -0.00110 -0.00110 1.59227 D22 3.10409 -0.00001 0.00000 -0.00004 -0.00004 3.10406 D23 -1.15882 -0.00004 0.00000 -0.00030 -0.00030 -1.15912 D24 0.95926 -0.00006 0.00000 -0.00009 -0.00009 0.95917 D25 -1.03426 0.00004 0.00000 0.00001 0.00001 -1.03425 D26 0.98601 0.00001 0.00000 -0.00025 -0.00025 0.98576 D27 3.10409 -0.00001 0.00000 -0.00004 -0.00004 3.10406 D28 0.98601 0.00001 0.00000 -0.00025 -0.00025 0.98576 D29 3.00628 -0.00001 0.00000 -0.00051 -0.00051 3.00577 D30 -1.15882 -0.00004 0.00000 -0.00030 -0.00030 -1.15912 D31 -1.19322 -0.00004 0.00000 -0.00134 -0.00134 -1.19457 D32 1.59334 0.00007 0.00000 -0.00108 -0.00108 1.59227 D33 -3.10020 -0.00001 0.00000 -0.00149 -0.00149 -3.10169 D34 -0.31363 0.00010 0.00000 -0.00122 -0.00122 -0.31486 D35 0.62572 -0.00021 0.00000 -0.00059 -0.00059 0.62513 D36 -2.87090 -0.00010 0.00000 -0.00033 -0.00033 -2.87122 D37 1.19427 0.00018 0.00000 0.00011 0.00011 1.19438 D38 3.10112 0.00019 0.00000 0.00106 0.00106 3.10219 D39 -0.62634 0.00008 0.00000 0.00001 0.00001 -0.62633 D40 -1.59226 0.00006 0.00000 -0.00018 -0.00018 -1.59244 D41 0.31459 0.00008 0.00000 0.00077 0.00077 0.31536 D42 2.87032 -0.00004 0.00000 -0.00028 -0.00028 2.87003 Item Value Threshold Converged? Maximum Force 0.000777 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.005624 0.001800 NO RMS Displacement 0.001900 0.001200 NO Predicted change in Energy=-2.997446D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982723 -1.206453 -0.233861 2 1 0 -1.295845 -2.125769 0.229393 3 1 0 -0.853931 -1.279081 -1.297913 4 6 0 -1.405652 0.000043 0.310025 5 6 0 -0.982687 1.206292 -0.234141 6 1 0 -1.774184 0.000218 1.320802 7 1 0 -1.295271 2.125835 0.228998 8 1 0 -0.852697 1.278725 -1.298022 9 6 0 0.982785 1.206210 0.234116 10 1 0 1.295443 2.125728 -0.229024 11 1 0 0.852807 1.278654 1.297998 12 6 0 1.405648 -0.000074 -0.310049 13 6 0 0.982622 -1.206533 0.233843 14 1 0 1.774173 0.000067 -1.320829 15 1 0 1.295662 -2.125878 -0.229409 16 1 0 0.853828 -1.279145 1.297896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076008 0.000000 3 H 1.074276 1.801342 0.000000 4 C 1.389357 2.130173 2.127444 0.000000 5 C 2.412745 3.378693 2.706523 1.389263 0.000000 6 H 2.121189 2.437171 3.056328 1.075865 2.121068 7 H 3.378767 4.251604 3.757618 2.130197 1.075995 8 H 2.706558 3.757653 2.557807 2.127581 1.074237 9 C 3.146930 4.036615 3.449248 2.676795 2.020482 10 H 4.036519 5.000014 4.165939 3.479227 2.456677 11 H 3.448408 4.165178 4.024141 2.776971 2.392012 12 C 2.676839 3.479603 2.778026 2.878871 2.676794 13 C 2.020230 2.456914 2.392586 2.676842 3.146931 14 H 3.199635 4.043189 2.922957 3.573649 3.199398 15 H 2.456910 2.631807 2.545490 3.479602 4.036614 16 H 2.392590 2.545499 3.107196 2.778032 3.449249 6 7 8 9 10 6 H 0.000000 7 H 2.437137 0.000000 8 H 3.056461 1.801460 0.000000 9 C 3.199403 2.456680 2.392008 0.000000 10 H 4.042568 2.630890 2.544538 1.075995 0.000000 11 H 2.921643 2.544546 3.106133 1.074238 1.801460 12 C 3.573654 3.479228 2.776966 1.389263 2.130198 13 C 3.199641 4.036520 3.448408 2.412744 3.378767 14 H 4.423692 4.042566 2.921632 2.121068 2.437140 15 H 4.043191 5.000014 4.165178 3.378692 4.251606 16 H 2.922968 4.165940 4.024142 2.706519 3.757614 11 12 13 14 15 11 H 0.000000 12 C 2.127579 0.000000 13 C 2.706553 1.389357 0.000000 14 H 3.056461 1.075865 2.121189 0.000000 15 H 3.757649 2.130174 1.076007 2.437173 0.000000 16 H 2.557799 2.127443 1.074276 3.056327 1.801342 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 -0.976998 1.206414 0.256519 2 1 0 -1.300712 2.125744 -0.199368 3 1 0 -0.823624 1.279035 1.317307 4 6 0 -1.412446 -0.000063 -0.277439 5 6 0 -0.977059 -1.206331 0.256797 6 1 0 -1.804260 -0.000221 -1.279421 7 1 0 -1.300312 -2.125860 -0.198988 8 1 0 -0.822499 -1.278771 1.317387 9 6 0 0.977056 -1.206334 -0.256798 10 1 0 1.300303 -2.125865 0.198986 11 1 0 0.822500 -1.278770 -1.317389 12 6 0 1.412444 -0.000068 0.277441 13 6 0 0.977003 1.206410 -0.256521 14 1 0 1.804251 -0.000227 1.279426 15 1 0 1.300715 2.125741 0.199367 16 1 0 0.823634 1.279029 -1.317309 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896101 4.0341380 2.4713372 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7515353800 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\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part d\Chair_TS_Part_D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000050 -0.000003 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322211 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058977 0.000004804 -0.000030751 2 1 -0.000015617 0.000015201 0.000006120 3 1 0.000047813 0.000027598 0.000017073 4 6 -0.000001867 0.000077117 0.000052545 5 6 -0.000042875 -0.000074440 -0.000007044 6 1 0.000006187 -0.000001337 0.000000606 7 1 -0.000040297 -0.000015006 -0.000008308 8 1 -0.000018319 -0.000033933 -0.000002152 9 6 0.000042767 -0.000074515 0.000007158 10 1 0.000040463 -0.000015049 0.000008256 11 1 0.000018113 -0.000033782 0.000002078 12 6 0.000002177 0.000077030 -0.000052514 13 6 -0.000059334 0.000004952 0.000030733 14 1 -0.000006140 -0.000001307 -0.000000545 15 1 0.000015928 0.000015192 -0.000006138 16 1 -0.000047976 0.000027473 -0.000017116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077117 RMS 0.000034103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105594 RMS 0.000027502 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05176 0.00804 0.01402 0.01922 0.02406 Eigenvalues --- 0.02466 0.03561 0.04533 0.05855 0.06035 Eigenvalues --- 0.06199 0.06236 0.07048 0.07164 0.07378 Eigenvalues --- 0.07748 0.07988 0.08007 0.08326 0.08747 Eigenvalues --- 0.09250 0.10710 0.11520 0.14751 0.15111 Eigenvalues --- 0.15361 0.16977 0.22075 0.36482 0.36486 Eigenvalues --- 0.36698 0.36702 0.36726 0.36727 0.36839 Eigenvalues --- 0.36840 0.36911 0.36930 0.44244 0.47326 Eigenvalues --- 0.49161 0.49830 Eigenvectors required to have negative eigenvalues: R9 R4 A18 A12 D2 1 0.61923 -0.56405 -0.11266 -0.11264 0.10258 D41 R13 R3 A25 A6 1 0.10230 0.10183 0.10182 0.10036 0.10035 RFO step: Lambda0=1.512774291D-07 Lambda=-5.83912207D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043175 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R2 2.03009 -0.00001 0.00000 -0.00005 -0.00005 2.03004 R3 2.62550 -0.00002 0.00000 -0.00018 -0.00018 2.62532 R4 3.81768 -0.00008 0.00000 0.00031 0.00031 3.81799 R5 2.62533 -0.00011 0.00000 -0.00011 -0.00011 2.62522 R6 2.03309 0.00000 0.00000 0.00000 0.00000 2.03309 R7 2.03334 0.00000 0.00000 -0.00002 -0.00002 2.03332 R8 2.03001 0.00000 0.00000 0.00000 0.00000 2.03002 R9 3.81816 0.00008 0.00000 -0.00066 -0.00066 3.81750 R10 2.03334 0.00000 0.00000 -0.00002 -0.00002 2.03332 R11 2.03001 0.00000 0.00000 0.00000 0.00000 2.03002 R12 2.62533 -0.00011 0.00000 -0.00011 -0.00011 2.62522 R13 2.62550 -0.00002 0.00000 -0.00018 -0.00018 2.62532 R14 2.03309 0.00000 0.00000 0.00000 0.00000 2.03309 R15 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R16 2.03009 -0.00001 0.00000 -0.00005 -0.00005 2.03004 A1 1.98620 0.00002 0.00000 0.00028 0.00028 1.98648 A2 2.07694 -0.00003 0.00000 0.00000 0.00000 2.07694 A3 1.75523 0.00000 0.00000 0.00006 0.00006 1.75529 A4 2.07481 0.00001 0.00000 0.00004 0.00004 2.07485 A5 1.68371 -0.00003 0.00000 -0.00051 -0.00051 1.68320 A6 1.77781 0.00002 0.00000 -0.00011 -0.00011 1.77770 A7 2.10363 -0.00004 0.00000 -0.00052 -0.00052 2.10311 A8 2.06258 0.00001 0.00000 0.00026 0.00026 2.06283 A9 2.06252 0.00003 0.00000 0.00030 0.00030 2.06282 A10 2.07713 -0.00003 0.00000 -0.00012 -0.00012 2.07701 A11 2.07522 0.00000 0.00000 -0.00039 -0.00039 2.07483 A12 1.77762 0.00000 0.00000 0.00015 0.00015 1.77777 A13 1.98647 0.00001 0.00000 0.00003 0.00003 1.98650 A14 1.75471 0.00004 0.00000 0.00039 0.00039 1.75510 A15 1.68284 0.00000 0.00000 0.00032 0.00032 1.68316 A16 1.75471 0.00004 0.00000 0.00039 0.00039 1.75510 A17 1.68285 0.00000 0.00000 0.00032 0.00032 1.68317 A18 1.77762 0.00000 0.00000 0.00015 0.00015 1.77777 A19 1.98647 0.00001 0.00000 0.00003 0.00003 1.98650 A20 2.07713 -0.00003 0.00000 -0.00012 -0.00012 2.07701 A21 2.07522 0.00000 0.00000 -0.00039 -0.00039 2.07483 A22 2.10363 -0.00004 0.00000 -0.00052 -0.00052 2.10310 A23 2.06252 0.00003 0.00000 0.00030 0.00030 2.06282 A24 2.06258 0.00001 0.00000 0.00026 0.00026 2.06283 A25 1.77781 0.00002 0.00000 -0.00011 -0.00011 1.77770 A26 1.75523 0.00000 0.00000 0.00006 0.00006 1.75529 A27 1.68371 -0.00003 0.00000 -0.00051 -0.00051 1.68320 A28 2.07694 -0.00003 0.00000 0.00000 0.00000 2.07694 A29 2.07481 0.00001 0.00000 0.00004 0.00004 2.07485 A30 1.98620 0.00002 0.00000 0.00028 0.00028 1.98648 D1 3.10219 0.00001 0.00000 0.00023 0.00023 3.10242 D2 0.31536 0.00001 0.00000 0.00006 0.00006 0.31543 D3 -0.62633 0.00003 0.00000 0.00091 0.00091 -0.62543 D4 2.87003 0.00002 0.00000 0.00074 0.00074 2.87077 D5 1.19437 0.00001 0.00000 0.00024 0.00024 1.19461 D6 -1.59245 0.00000 0.00000 0.00007 0.00007 -1.59238 D7 -3.10354 -0.00001 0.00000 -0.00071 -0.00071 -3.10425 D8 1.03471 0.00001 0.00000 -0.00069 -0.00069 1.03402 D9 -0.98536 0.00000 0.00000 -0.00086 -0.00086 -0.98622 D10 1.15958 -0.00002 0.00000 -0.00088 -0.00088 1.15869 D11 -0.98536 0.00000 0.00000 -0.00086 -0.00086 -0.98622 D12 -3.00542 -0.00001 0.00000 -0.00103 -0.00103 -3.00646 D13 -0.95861 -0.00003 0.00000 -0.00073 -0.00073 -0.95934 D14 -3.10354 -0.00001 0.00000 -0.00071 -0.00071 -3.10425 D15 1.15958 -0.00002 0.00000 -0.00088 -0.00088 1.15869 D16 -3.10169 -0.00002 0.00000 -0.00070 -0.00070 -3.10239 D17 0.62513 0.00002 0.00000 0.00016 0.00016 0.62530 D18 -1.19456 0.00002 0.00000 -0.00018 -0.00018 -1.19474 D19 -0.31486 -0.00002 0.00000 -0.00054 -0.00054 -0.31539 D20 -2.87122 0.00002 0.00000 0.00032 0.00032 -2.87090 D21 1.59227 0.00002 0.00000 -0.00002 -0.00002 1.59226 D22 3.10406 0.00001 0.00000 0.00046 0.00046 3.10451 D23 -1.15912 0.00003 0.00000 0.00066 0.00066 -1.15846 D24 0.95917 0.00003 0.00000 0.00039 0.00039 0.95956 D25 -1.03425 -0.00001 0.00000 0.00053 0.00053 -1.03372 D26 0.98576 0.00001 0.00000 0.00073 0.00073 0.98649 D27 3.10406 0.00001 0.00000 0.00046 0.00046 3.10451 D28 0.98576 0.00001 0.00000 0.00073 0.00073 0.98649 D29 3.00577 0.00003 0.00000 0.00092 0.00092 3.00670 D30 -1.15912 0.00003 0.00000 0.00066 0.00066 -1.15846 D31 -1.19457 0.00002 0.00000 -0.00017 -0.00017 -1.19474 D32 1.59227 0.00002 0.00000 -0.00001 -0.00001 1.59225 D33 -3.10169 -0.00002 0.00000 -0.00070 -0.00070 -3.10239 D34 -0.31486 -0.00002 0.00000 -0.00054 -0.00054 -0.31540 D35 0.62513 0.00002 0.00000 0.00016 0.00016 0.62530 D36 -2.87122 0.00002 0.00000 0.00032 0.00032 -2.87090 D37 1.19438 0.00001 0.00000 0.00023 0.00023 1.19461 D38 3.10219 0.00001 0.00000 0.00023 0.00023 3.10242 D39 -0.62633 0.00003 0.00000 0.00090 0.00090 -0.62543 D40 -1.59244 0.00000 0.00000 0.00007 0.00007 -1.59238 D41 0.31536 0.00001 0.00000 0.00006 0.00006 0.31543 D42 2.87003 0.00002 0.00000 0.00074 0.00074 2.87077 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001555 0.001800 YES RMS Displacement 0.000432 0.001200 YES Predicted change in Energy=-2.162805D-07 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) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3894 -DE/DX = 0.0 ! ! R4 R(1,13) 2.0202 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.3893 -DE/DX = -0.0001 ! ! R6 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R7 R(5,7) 1.076 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(5,9) 2.0205 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.3894 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R15 R(13,15) 1.076 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8009 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.9998 -DE/DX = 0.0 ! ! A3 A(2,1,13) 100.5673 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8778 -DE/DX = 0.0 ! ! A5 A(3,1,13) 96.4695 -DE/DX = 0.0 ! ! A6 A(4,1,13) 101.8612 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.5291 -DE/DX = 0.0 ! ! A8 A(1,4,6) 118.177 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1736 -DE/DX = 0.0 ! ! A10 A(4,5,7) 119.0109 -DE/DX = 0.0 ! ! A11 A(4,5,8) 118.9014 -DE/DX = 0.0 ! ! A12 A(4,5,9) 101.8501 -DE/DX = 0.0 ! ! A13 A(7,5,8) 113.8165 -DE/DX = 0.0 ! ! A14 A(7,5,9) 100.5374 -DE/DX = 0.0 ! ! A15 A(8,5,9) 96.4198 -DE/DX = 0.0 ! ! A16 A(5,9,10) 100.5372 -DE/DX = 0.0 ! ! A17 A(5,9,11) 96.42 -DE/DX = 0.0 ! ! A18 A(5,9,12) 101.85 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8165 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.011 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.9012 -DE/DX = 0.0 ! ! A22 A(9,12,13) 120.529 -DE/DX = 0.0 ! ! A23 A(9,12,14) 118.1736 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.177 -DE/DX = 0.0 ! ! A25 A(1,13,12) 101.8611 -DE/DX = 0.0 ! ! A26 A(1,13,15) 100.567 -DE/DX = 0.0 ! ! A27 A(1,13,16) 96.4697 -DE/DX = 0.0 ! ! A28 A(12,13,15) 118.9999 -DE/DX = 0.0 ! ! A29 A(12,13,16) 118.8777 -DE/DX = 0.0 ! ! A30 A(15,13,16) 113.8009 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.7422 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 18.069 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -35.8862 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 164.4406 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) 68.4326 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) -91.2406 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) -177.8198 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) 59.2845 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) -56.4568 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) 66.439 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) -56.4567 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) -172.198 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) -54.9241 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) -177.8198 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) 66.4389 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) -177.7138 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) 35.8175 -DE/DX = 0.0 ! ! D18 D(1,4,5,9) -68.4432 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) -18.0399 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) -164.5086 -DE/DX = 0.0 ! ! D21 D(6,4,5,9) 91.2306 -DE/DX = 0.0 ! ! D22 D(4,5,9,10) 177.8493 -DE/DX = 0.0 ! ! D23 D(4,5,9,11) -66.4126 -DE/DX = 0.0 ! ! D24 D(4,5,9,12) 54.9566 -DE/DX = 0.0 ! ! D25 D(7,5,9,10) -59.2581 -DE/DX = 0.0 ! ! D26 D(7,5,9,11) 56.4801 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) 177.8493 -DE/DX = 0.0 ! ! D28 D(8,5,9,10) 56.48 -DE/DX = 0.0 ! ! D29 D(8,5,9,11) 172.2181 -DE/DX = 0.0 ! ! D30 D(8,5,9,12) -66.4127 -DE/DX = 0.0 ! ! D31 D(5,9,12,13) -68.4436 -DE/DX = 0.0 ! ! D32 D(5,9,12,14) 91.2302 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -177.7139 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -18.0401 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 35.8174 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -164.5088 -DE/DX = 0.0 ! ! D37 D(9,12,13,1) 68.4329 -DE/DX = 0.0 ! ! D38 D(9,12,13,15) 177.7422 -DE/DX = 0.0 ! ! D39 D(9,12,13,16) -35.8861 -DE/DX = 0.0 ! ! D40 D(14,12,13,1) -91.2402 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) 18.069 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) 164.4408 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982723 -1.206453 -0.233861 2 1 0 -1.295845 -2.125769 0.229393 3 1 0 -0.853931 -1.279081 -1.297913 4 6 0 -1.405652 0.000043 0.310025 5 6 0 -0.982687 1.206292 -0.234141 6 1 0 -1.774184 0.000218 1.320802 7 1 0 -1.295271 2.125835 0.228998 8 1 0 -0.852697 1.278725 -1.298022 9 6 0 0.982785 1.206210 0.234116 10 1 0 1.295443 2.125728 -0.229024 11 1 0 0.852807 1.278654 1.297998 12 6 0 1.405648 -0.000074 -0.310049 13 6 0 0.982622 -1.206533 0.233843 14 1 0 1.774173 0.000067 -1.320829 15 1 0 1.295662 -2.125878 -0.229409 16 1 0 0.853828 -1.279145 1.297896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076008 0.000000 3 H 1.074276 1.801342 0.000000 4 C 1.389357 2.130173 2.127444 0.000000 5 C 2.412745 3.378693 2.706523 1.389263 0.000000 6 H 2.121189 2.437171 3.056328 1.075865 2.121068 7 H 3.378767 4.251604 3.757618 2.130197 1.075995 8 H 2.706558 3.757653 2.557807 2.127581 1.074237 9 C 3.146930 4.036615 3.449248 2.676795 2.020482 10 H 4.036519 5.000014 4.165939 3.479227 2.456677 11 H 3.448408 4.165178 4.024141 2.776971 2.392012 12 C 2.676839 3.479603 2.778026 2.878871 2.676794 13 C 2.020230 2.456914 2.392586 2.676842 3.146931 14 H 3.199635 4.043189 2.922957 3.573649 3.199398 15 H 2.456910 2.631807 2.545490 3.479602 4.036614 16 H 2.392590 2.545499 3.107196 2.778032 3.449249 6 7 8 9 10 6 H 0.000000 7 H 2.437137 0.000000 8 H 3.056461 1.801460 0.000000 9 C 3.199403 2.456680 2.392008 0.000000 10 H 4.042568 2.630890 2.544538 1.075995 0.000000 11 H 2.921643 2.544546 3.106133 1.074238 1.801460 12 C 3.573654 3.479228 2.776966 1.389263 2.130198 13 C 3.199641 4.036520 3.448408 2.412744 3.378767 14 H 4.423692 4.042566 2.921632 2.121068 2.437140 15 H 4.043191 5.000014 4.165178 3.378692 4.251606 16 H 2.922968 4.165940 4.024142 2.706519 3.757614 11 12 13 14 15 11 H 0.000000 12 C 2.127579 0.000000 13 C 2.706553 1.389357 0.000000 14 H 3.056461 1.075865 2.121189 0.000000 15 H 3.757649 2.130174 1.076007 2.437173 0.000000 16 H 2.557799 2.127443 1.074276 3.056327 1.801342 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 -0.976998 1.206414 0.256519 2 1 0 -1.300712 2.125744 -0.199368 3 1 0 -0.823624 1.279035 1.317307 4 6 0 -1.412446 -0.000063 -0.277439 5 6 0 -0.977059 -1.206331 0.256797 6 1 0 -1.804260 -0.000221 -1.279421 7 1 0 -1.300312 -2.125860 -0.198988 8 1 0 -0.822499 -1.278771 1.317387 9 6 0 0.977056 -1.206334 -0.256798 10 1 0 1.300303 -2.125865 0.198986 11 1 0 0.822500 -1.278770 -1.317389 12 6 0 1.412444 -0.000068 0.277441 13 6 0 0.977003 1.206410 -0.256521 14 1 0 1.804251 -0.000227 1.279426 15 1 0 1.300715 2.125741 0.199367 16 1 0 0.823634 1.279029 -1.317309 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896101 4.0341380 2.4713372 ********************************************************************** 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 -- -11.17064 -11.17002 -11.16994 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10050 -1.03220 -0.95526 -0.87205 Alpha occ. eigenvalues -- -0.76463 -0.74761 -0.65465 -0.63081 -0.60685 Alpha occ. eigenvalues -- -0.57227 -0.52887 -0.50789 -0.50756 -0.50302 Alpha occ. eigenvalues -- -0.47891 -0.33715 -0.28103 Alpha virt. eigenvalues -- 0.14413 0.20678 0.27997 0.28793 0.30965 Alpha virt. eigenvalues -- 0.32792 0.33102 0.34114 0.37751 0.38026 Alpha virt. eigenvalues -- 0.38456 0.38814 0.41872 0.53029 0.53981 Alpha virt. eigenvalues -- 0.57306 0.57362 0.87994 0.88832 0.89379 Alpha virt. eigenvalues -- 0.93609 0.97943 0.98261 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07487 1.09165 1.12134 1.14694 1.20030 Alpha virt. eigenvalues -- 1.26117 1.28949 1.29576 1.31538 1.33173 Alpha virt. eigenvalues -- 1.34291 1.38373 1.40629 1.41961 1.43374 Alpha virt. eigenvalues -- 1.45969 1.48810 1.61275 1.62740 1.67667 Alpha virt. eigenvalues -- 1.77726 1.95841 2.00058 2.28268 2.30783 Alpha virt. eigenvalues -- 2.75355 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372963 0.387619 0.397046 0.438314 -0.112725 -0.042401 2 H 0.387619 0.471831 -0.024100 -0.044481 0.003384 -0.002383 3 H 0.397046 -0.024100 0.474446 -0.049705 0.000555 0.002275 4 C 0.438314 -0.044481 -0.049705 5.303602 0.438631 0.407698 5 C -0.112725 0.003384 0.000555 0.438631 5.373211 -0.042418 6 H -0.042401 -0.002383 0.002275 0.407698 -0.042418 0.468804 7 H 0.003382 -0.000062 -0.000042 -0.044481 0.387624 -0.002379 8 H 0.000562 -0.000042 0.001850 -0.049672 0.397065 0.002274 9 C -0.018455 0.000187 0.000459 -0.055806 0.093088 0.000217 10 H 0.000187 0.000000 -0.000011 0.001086 -0.010558 -0.000016 11 H 0.000461 -0.000011 -0.000005 -0.006389 -0.021010 0.000398 12 C -0.055811 0.001086 -0.006371 -0.052720 -0.055807 0.000010 13 C 0.093596 -0.010567 -0.020989 -0.055810 -0.018455 0.000222 14 H 0.000222 -0.000016 0.000396 0.000010 0.000217 0.000004 15 H -0.010568 -0.000291 -0.000563 0.001086 0.000187 -0.000016 16 H -0.020989 -0.000563 0.000957 -0.006371 0.000459 0.000396 7 8 9 10 11 12 1 C 0.003382 0.000562 -0.018455 0.000187 0.000461 -0.055811 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001086 3 H -0.000042 0.001850 0.000459 -0.000011 -0.000005 -0.006371 4 C -0.044481 -0.049672 -0.055806 0.001086 -0.006389 -0.052720 5 C 0.387624 0.397065 0.093088 -0.010558 -0.021010 -0.055807 6 H -0.002379 0.002274 0.000217 -0.000016 0.000398 0.000010 7 H 0.471765 -0.024084 -0.010557 -0.000293 -0.000565 0.001086 8 H -0.024084 0.474341 -0.021010 -0.000565 0.000960 -0.006389 9 C -0.010557 -0.021010 5.373211 0.387624 0.397065 0.438631 10 H -0.000293 -0.000565 0.387624 0.471765 -0.024084 -0.044481 11 H -0.000565 0.000960 0.397065 -0.024084 0.474341 -0.049673 12 C 0.001086 -0.006389 0.438631 -0.044481 -0.049673 5.303603 13 C 0.000187 0.000461 -0.112725 0.003382 0.000562 0.438314 14 H -0.000016 0.000398 -0.042418 -0.002379 0.002274 0.407698 15 H 0.000000 -0.000011 0.003384 -0.000062 -0.000042 -0.044480 16 H -0.000011 -0.000005 0.000555 -0.000042 0.001850 -0.049706 13 14 15 16 1 C 0.093596 0.000222 -0.010568 -0.020989 2 H -0.010567 -0.000016 -0.000291 -0.000563 3 H -0.020989 0.000396 -0.000563 0.000957 4 C -0.055810 0.000010 0.001086 -0.006371 5 C -0.018455 0.000217 0.000187 0.000459 6 H 0.000222 0.000004 -0.000016 0.000396 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000398 -0.000011 -0.000005 9 C -0.112725 -0.042418 0.003384 0.000555 10 H 0.003382 -0.002379 -0.000062 -0.000042 11 H 0.000562 0.002274 -0.000042 0.001850 12 C 0.438314 0.407698 -0.044480 -0.049706 13 C 5.372963 -0.042400 0.387619 0.397046 14 H -0.042400 0.468804 -0.002383 0.002275 15 H 0.387619 -0.002383 0.471830 -0.024100 16 H 0.397046 0.002275 -0.024100 0.474446 Mulliken charges: 1 1 C -0.433403 2 H 0.218410 3 H 0.223802 4 C -0.224990 5 C -0.433449 6 H 0.207317 7 H 0.218445 8 H 0.223867 9 C -0.433448 10 H 0.218446 11 H 0.223867 12 C -0.224990 13 C -0.433403 14 H 0.207316 15 H 0.218410 16 H 0.223802 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008808 4 C -0.017673 5 C 0.008864 9 C 0.008865 12 C -0.017673 13 C 0.008809 Electronic spatial extent (au): = 569.9338 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0009 Z= 0.0000 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3783 YY= -35.6383 ZZ= -36.8771 XY= 0.0000 XZ= 2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4138 YY= 3.3263 ZZ= 2.0875 XY= 0.0000 XZ= 2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0089 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0074 XXZ= -0.0001 XZZ= 0.0000 YZZ= -0.0005 YYZ= 0.0000 XYZ= -0.0037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6460 YYYY= -308.3179 ZZZZ= -86.4826 XXXY= 0.0001 XXXZ= 13.2317 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6480 ZZZY= 0.0000 XXYY= -111.5104 XXZZ= -73.4577 YYZZ= -68.8241 XXYZ= 0.0000 YYXZ= 4.0250 ZZXY= 0.0000 N-N= 2.317515353800D+02 E-N=-1.001843107161D+03 KE= 2.312259865862D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RHF|3-21G|C6H10|SL4911|26-Nov-2013| 0||# opt=(ts,modredundant) freq hf/3-21g geom=connectivity||Chair_TS_P art_D||0,1|C,-0.9827233696,-1.2064525491,-0.2338613882|H,-1.2958448854 ,-2.1257688866,0.2293934124|H,-0.8539310916,-1.2790809691,-1.297912951 8|C,-1.4056518489,0.0000431948,0.3100245992|C,-0.9826867679,1.20629221 31,-0.2341411522|H,-1.7741836913,0.0002183096,1.3208016884|H,-1.295270 8853,2.1258350079,0.2289982877|H,-0.8526974521,1.2787253364,-1.2980219 317|C,0.9827853073,1.2062104924,0.2341162761|H,1.2954425094,2.12572765 94,-0.2290244336|H,0.8528066608,1.2786535783,1.2979977883|C,1.40564772 81,-0.0000744326,-0.3100494262|C,0.9826220489,-1.2065330312,0.23384325 78|H,1.7741730225,0.0000670847,-1.3208289635|H,1.2956623655,-2.1258780 998,-0.2294088788|H,0.8538282597,-1.2791447683,1.2978958262||Version=E M64W-G09RevD.01|State=1-A|HF=-231.6193222|RMSD=4.217e-009|RMSF=3.410e- 005|Dipole=0.0000007,0.0003732,0.0000004|Quadrupole=-4.0916369,2.47303 01,1.6186068,0.0002714,-1.3744724,0.0000564|PG=C01 [X(C6H10)]||@ THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 14:38:49 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part d\Chair_TS_Part_D.chk" --------------- Chair_TS_Part_D --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9827233696,-1.2064525491,-0.2338613882 H,0,-1.2958448854,-2.1257688866,0.2293934124 H,0,-0.8539310916,-1.2790809691,-1.2979129518 C,0,-1.4056518489,0.0000431948,0.3100245992 C,0,-0.9826867679,1.2062922131,-0.2341411522 H,0,-1.7741836913,0.0002183096,1.3208016884 H,0,-1.2952708853,2.1258350079,0.2289982877 H,0,-0.8526974521,1.2787253364,-1.2980219317 C,0,0.9827853073,1.2062104924,0.2341162761 H,0,1.2954425094,2.1257276594,-0.2290244336 H,0,0.8528066608,1.2786535783,1.2979977883 C,0,1.4056477281,-0.0000744326,-0.3100494262 C,0,0.9826220489,-1.2065330312,0.2338432578 H,0,1.7741730225,0.0000670847,-1.3208289635 H,0,1.2956623655,-2.1258780998,-0.2294088788 H,0,0.8538282597,-1.2791447683,1.2978958262 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3894 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.0202 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(5,9) 2.0205 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.3894 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0759 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8009 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.9998 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 100.5673 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8778 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 96.4695 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 101.8612 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.5291 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 118.177 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1736 calculate D2E/DX2 analytically ! ! A10 A(4,5,7) 119.0109 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 118.9014 calculate D2E/DX2 analytically ! ! A12 A(4,5,9) 101.8501 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 113.8165 calculate D2E/DX2 analytically ! ! A14 A(7,5,9) 100.5374 calculate D2E/DX2 analytically ! ! A15 A(8,5,9) 96.4198 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 100.5372 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 96.42 calculate D2E/DX2 analytically ! ! A18 A(5,9,12) 101.85 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8165 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 119.011 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.9012 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 120.529 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 118.1736 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.177 calculate D2E/DX2 analytically ! ! A25 A(1,13,12) 101.8611 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 100.567 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 96.4697 calculate D2E/DX2 analytically ! ! A28 A(12,13,15) 118.9999 calculate D2E/DX2 analytically ! ! A29 A(12,13,16) 118.8777 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 113.8009 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 177.7422 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 18.069 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -35.8862 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 164.4406 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) 68.4326 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) -91.2406 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,12) -177.8198 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) 59.2845 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) -56.4568 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,12) 66.439 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,15) -56.4567 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) -172.198 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,12) -54.9241 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,15) -177.8198 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,16) 66.4389 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) -177.7138 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) 35.8175 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,9) -68.4432 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,7) -18.0399 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,8) -164.5086 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,9) 91.2306 calculate D2E/DX2 analytically ! ! D22 D(4,5,9,10) 177.8493 calculate D2E/DX2 analytically ! ! D23 D(4,5,9,11) -66.4126 calculate D2E/DX2 analytically ! ! D24 D(4,5,9,12) 54.9566 calculate D2E/DX2 analytically ! ! D25 D(7,5,9,10) -59.2581 calculate D2E/DX2 analytically ! ! D26 D(7,5,9,11) 56.4801 calculate D2E/DX2 analytically ! ! D27 D(7,5,9,12) 177.8493 calculate D2E/DX2 analytically ! ! D28 D(8,5,9,10) 56.48 calculate D2E/DX2 analytically ! ! D29 D(8,5,9,11) 172.2181 calculate D2E/DX2 analytically ! ! D30 D(8,5,9,12) -66.4127 calculate D2E/DX2 analytically ! ! D31 D(5,9,12,13) -68.4436 calculate D2E/DX2 analytically ! ! D32 D(5,9,12,14) 91.2302 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) -177.7139 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -18.0401 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 35.8174 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -164.5088 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,1) 68.4329 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,15) 177.7422 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,16) -35.8861 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,1) -91.2402 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) 18.069 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) 164.4408 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982723 -1.206453 -0.233861 2 1 0 -1.295845 -2.125769 0.229393 3 1 0 -0.853931 -1.279081 -1.297913 4 6 0 -1.405652 0.000043 0.310025 5 6 0 -0.982687 1.206292 -0.234141 6 1 0 -1.774184 0.000218 1.320802 7 1 0 -1.295271 2.125835 0.228998 8 1 0 -0.852697 1.278725 -1.298022 9 6 0 0.982785 1.206210 0.234116 10 1 0 1.295443 2.125728 -0.229024 11 1 0 0.852807 1.278654 1.297998 12 6 0 1.405648 -0.000074 -0.310049 13 6 0 0.982622 -1.206533 0.233843 14 1 0 1.774173 0.000067 -1.320829 15 1 0 1.295662 -2.125878 -0.229409 16 1 0 0.853828 -1.279145 1.297896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076008 0.000000 3 H 1.074276 1.801342 0.000000 4 C 1.389357 2.130173 2.127444 0.000000 5 C 2.412745 3.378693 2.706523 1.389263 0.000000 6 H 2.121189 2.437171 3.056328 1.075865 2.121068 7 H 3.378767 4.251604 3.757618 2.130197 1.075995 8 H 2.706558 3.757653 2.557807 2.127581 1.074237 9 C 3.146930 4.036615 3.449248 2.676795 2.020482 10 H 4.036519 5.000014 4.165939 3.479227 2.456677 11 H 3.448408 4.165178 4.024141 2.776971 2.392012 12 C 2.676839 3.479603 2.778026 2.878871 2.676794 13 C 2.020230 2.456914 2.392586 2.676842 3.146931 14 H 3.199635 4.043189 2.922957 3.573649 3.199398 15 H 2.456910 2.631807 2.545490 3.479602 4.036614 16 H 2.392590 2.545499 3.107196 2.778032 3.449249 6 7 8 9 10 6 H 0.000000 7 H 2.437137 0.000000 8 H 3.056461 1.801460 0.000000 9 C 3.199403 2.456680 2.392008 0.000000 10 H 4.042568 2.630890 2.544538 1.075995 0.000000 11 H 2.921643 2.544546 3.106133 1.074238 1.801460 12 C 3.573654 3.479228 2.776966 1.389263 2.130198 13 C 3.199641 4.036520 3.448408 2.412744 3.378767 14 H 4.423692 4.042566 2.921632 2.121068 2.437140 15 H 4.043191 5.000014 4.165178 3.378692 4.251606 16 H 2.922968 4.165940 4.024142 2.706519 3.757614 11 12 13 14 15 11 H 0.000000 12 C 2.127579 0.000000 13 C 2.706553 1.389357 0.000000 14 H 3.056461 1.075865 2.121189 0.000000 15 H 3.757649 2.130174 1.076007 2.437173 0.000000 16 H 2.557799 2.127443 1.074276 3.056327 1.801342 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 -0.976998 1.206414 0.256519 2 1 0 -1.300712 2.125744 -0.199368 3 1 0 -0.823624 1.279035 1.317307 4 6 0 -1.412446 -0.000063 -0.277439 5 6 0 -0.977059 -1.206331 0.256797 6 1 0 -1.804260 -0.000221 -1.279421 7 1 0 -1.300312 -2.125860 -0.198988 8 1 0 -0.822499 -1.278771 1.317387 9 6 0 0.977056 -1.206334 -0.256798 10 1 0 1.300303 -2.125865 0.198986 11 1 0 0.822500 -1.278770 -1.317389 12 6 0 1.412444 -0.000068 0.277441 13 6 0 0.977003 1.206410 -0.256521 14 1 0 1.804251 -0.000227 1.279426 15 1 0 1.300715 2.125741 0.199367 16 1 0 0.823634 1.279029 -1.317309 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896101 4.0341380 2.4713372 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7515353800 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\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part d\Chair_TS_Part_D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322211 A.U. after 1 cycles NFock= 1 Conv=0.31D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.12D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.72D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.87D-08 6.76D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 1.44D-09 1.26D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.74D-10 3.37D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.67D-12 5.44D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 8.15D-14 9.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 8.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-10 6.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.92D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -11.17064 -11.17002 -11.16994 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10050 -1.03220 -0.95526 -0.87205 Alpha occ. eigenvalues -- -0.76463 -0.74761 -0.65465 -0.63081 -0.60685 Alpha occ. eigenvalues -- -0.57227 -0.52887 -0.50789 -0.50756 -0.50302 Alpha occ. eigenvalues -- -0.47891 -0.33715 -0.28103 Alpha virt. eigenvalues -- 0.14413 0.20678 0.27997 0.28793 0.30965 Alpha virt. eigenvalues -- 0.32792 0.33102 0.34114 0.37751 0.38026 Alpha virt. eigenvalues -- 0.38456 0.38814 0.41872 0.53029 0.53981 Alpha virt. eigenvalues -- 0.57306 0.57362 0.87994 0.88832 0.89379 Alpha virt. eigenvalues -- 0.93609 0.97943 0.98261 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07487 1.09165 1.12134 1.14694 1.20030 Alpha virt. eigenvalues -- 1.26117 1.28949 1.29576 1.31538 1.33173 Alpha virt. eigenvalues -- 1.34291 1.38373 1.40629 1.41961 1.43374 Alpha virt. eigenvalues -- 1.45969 1.48810 1.61275 1.62740 1.67667 Alpha virt. eigenvalues -- 1.77726 1.95841 2.00058 2.28268 2.30783 Alpha virt. eigenvalues -- 2.75355 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372963 0.387619 0.397046 0.438314 -0.112725 -0.042401 2 H 0.387619 0.471831 -0.024100 -0.044481 0.003384 -0.002383 3 H 0.397046 -0.024100 0.474446 -0.049705 0.000555 0.002275 4 C 0.438314 -0.044481 -0.049705 5.303602 0.438631 0.407698 5 C -0.112725 0.003384 0.000555 0.438631 5.373211 -0.042418 6 H -0.042401 -0.002383 0.002275 0.407698 -0.042418 0.468804 7 H 0.003382 -0.000062 -0.000042 -0.044481 0.387624 -0.002379 8 H 0.000562 -0.000042 0.001850 -0.049672 0.397065 0.002274 9 C -0.018455 0.000187 0.000459 -0.055806 0.093088 0.000217 10 H 0.000187 0.000000 -0.000011 0.001086 -0.010558 -0.000016 11 H 0.000461 -0.000011 -0.000005 -0.006389 -0.021010 0.000398 12 C -0.055811 0.001086 -0.006371 -0.052720 -0.055807 0.000010 13 C 0.093596 -0.010567 -0.020989 -0.055810 -0.018455 0.000222 14 H 0.000222 -0.000016 0.000396 0.000010 0.000217 0.000004 15 H -0.010568 -0.000291 -0.000563 0.001086 0.000187 -0.000016 16 H -0.020989 -0.000563 0.000957 -0.006371 0.000459 0.000396 7 8 9 10 11 12 1 C 0.003382 0.000562 -0.018455 0.000187 0.000461 -0.055811 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001086 3 H -0.000042 0.001850 0.000459 -0.000011 -0.000005 -0.006371 4 C -0.044481 -0.049672 -0.055806 0.001086 -0.006389 -0.052720 5 C 0.387624 0.397065 0.093088 -0.010558 -0.021010 -0.055807 6 H -0.002379 0.002274 0.000217 -0.000016 0.000398 0.000010 7 H 0.471765 -0.024084 -0.010557 -0.000293 -0.000565 0.001086 8 H -0.024084 0.474341 -0.021010 -0.000565 0.000960 -0.006389 9 C -0.010557 -0.021010 5.373211 0.387624 0.397065 0.438631 10 H -0.000293 -0.000565 0.387624 0.471765 -0.024084 -0.044481 11 H -0.000565 0.000960 0.397065 -0.024084 0.474341 -0.049673 12 C 0.001086 -0.006389 0.438631 -0.044481 -0.049673 5.303603 13 C 0.000187 0.000461 -0.112725 0.003382 0.000562 0.438314 14 H -0.000016 0.000398 -0.042418 -0.002379 0.002274 0.407698 15 H 0.000000 -0.000011 0.003384 -0.000062 -0.000042 -0.044480 16 H -0.000011 -0.000005 0.000555 -0.000042 0.001850 -0.049706 13 14 15 16 1 C 0.093596 0.000222 -0.010568 -0.020989 2 H -0.010567 -0.000016 -0.000291 -0.000563 3 H -0.020989 0.000396 -0.000563 0.000957 4 C -0.055810 0.000010 0.001086 -0.006371 5 C -0.018455 0.000217 0.000187 0.000459 6 H 0.000222 0.000004 -0.000016 0.000396 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000398 -0.000011 -0.000005 9 C -0.112725 -0.042418 0.003384 0.000555 10 H 0.003382 -0.002379 -0.000062 -0.000042 11 H 0.000562 0.002274 -0.000042 0.001850 12 C 0.438314 0.407698 -0.044480 -0.049706 13 C 5.372963 -0.042400 0.387619 0.397046 14 H -0.042400 0.468804 -0.002383 0.002275 15 H 0.387619 -0.002383 0.471830 -0.024100 16 H 0.397046 0.002275 -0.024100 0.474446 Mulliken charges: 1 1 C -0.433403 2 H 0.218410 3 H 0.223802 4 C -0.224990 5 C -0.433449 6 H 0.207317 7 H 0.218445 8 H 0.223867 9 C -0.433448 10 H 0.218446 11 H 0.223867 12 C -0.224990 13 C -0.433403 14 H 0.207316 15 H 0.218410 16 H 0.223802 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008808 4 C -0.017673 5 C 0.008864 9 C 0.008865 12 C -0.017673 13 C 0.008809 APT charges: 1 1 C 0.084386 2 H 0.017934 3 H -0.009777 4 C -0.212536 5 C 0.084208 6 H 0.027396 7 H 0.018063 8 H -0.009674 9 C 0.084208 10 H 0.018063 11 H -0.009674 12 C -0.212537 13 C 0.084386 14 H 0.027396 15 H 0.017934 16 H -0.009777 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092543 4 C -0.185140 5 C 0.092597 9 C 0.092597 12 C -0.185140 13 C 0.092543 Electronic spatial extent (au): = 569.9338 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0009 Z= 0.0000 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3783 YY= -35.6383 ZZ= -36.8771 XY= 0.0000 XZ= 2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4138 YY= 3.3263 ZZ= 2.0875 XY= 0.0000 XZ= 2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0089 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0074 XXZ= -0.0001 XZZ= 0.0000 YZZ= -0.0005 YYZ= 0.0000 XYZ= -0.0037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6460 YYYY= -308.3179 ZZZZ= -86.4826 XXXY= 0.0001 XXXZ= 13.2317 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6480 ZZZY= 0.0000 XXYY= -111.5104 XXZZ= -73.4577 YYZZ= -68.8241 XXYZ= 0.0000 YYXZ= 4.0250 ZZXY= 0.0000 N-N= 2.317515353800D+02 E-N=-1.001843107144D+03 KE= 2.312259865805D+02 Exact polarizability: 64.159 0.000 70.951 5.801 0.000 49.765 Approx polarizability: 63.867 0.000 69.200 7.393 0.000 45.876 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8384 -2.5710 -0.0006 -0.0001 0.0005 5.1839 Low frequencies --- 7.8545 209.5919 396.0689 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0497867 2.5532686 0.4530016 Diagonal vibrational hyperpolarizability: -0.0000378 0.0660529 -0.0000152 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8384 209.5917 396.0689 Red. masses -- 9.8838 2.2189 6.7708 Frc consts -- 3.8950 0.0574 0.6258 IR Inten -- 5.8511 1.5749 0.0000 Raman Activ -- 0.0005 0.0000 16.9109 Depolar (P) -- 0.2406 0.7499 0.3843 Depolar (U) -- 0.3879 0.8571 0.5552 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 3 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 4 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 5 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 8 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 9 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 10 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 11 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 12 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 13 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 14 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 15 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 16 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.2496 421.8966 496.8823 Red. masses -- 4.3749 1.9985 1.8039 Frc consts -- 0.4531 0.2096 0.2624 IR Inten -- 0.0023 6.3646 0.0000 Raman Activ -- 17.2116 0.0072 3.8869 Depolar (P) -- 0.7500 0.7500 0.5420 Depolar (U) -- 0.8571 0.8571 0.7030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.04 0.06 -0.06 0.00 -0.09 0.06 2 1 -0.16 0.14 -0.04 -0.02 -0.02 -0.16 0.05 0.04 0.28 3 1 -0.26 0.22 0.05 0.18 0.24 -0.09 0.02 -0.36 0.08 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 5 6 0.19 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 6 1 0.01 0.11 -0.01 -0.37 0.00 0.25 0.10 0.00 -0.15 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 8 1 0.25 0.24 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 9 6 0.19 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 10 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 11 1 0.25 -0.24 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 13 6 -0.20 -0.17 0.04 0.04 -0.06 -0.06 0.00 -0.09 -0.06 14 1 0.01 -0.11 -0.01 -0.37 0.00 0.25 -0.10 0.00 0.15 15 1 -0.16 -0.14 -0.04 -0.02 0.02 -0.16 -0.05 0.04 -0.28 16 1 -0.26 -0.22 0.05 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 527.9518 574.7520 876.2340 Red. masses -- 1.5774 2.6360 1.6035 Frc consts -- 0.2590 0.5130 0.7254 IR Inten -- 1.2947 0.0000 171.8461 Raman Activ -- 0.0000 36.2201 0.0001 Depolar (P) -- 0.7500 0.7495 0.7269 Depolar (U) -- 0.8571 0.8568 0.8419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 2 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 0.36 0.03 -0.11 3 1 -0.19 0.27 0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 4 6 0.10 0.00 0.05 0.22 0.00 0.02 -0.15 0.00 0.02 5 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 6 1 0.36 0.00 -0.06 0.58 0.00 -0.13 0.33 0.00 -0.18 7 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 0.36 -0.03 -0.11 8 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 -0.14 -0.03 0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 10 1 0.00 -0.03 -0.24 0.06 0.01 0.02 0.36 0.03 -0.11 11 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 -0.14 0.03 0.03 12 6 0.10 0.00 0.05 -0.22 0.00 -0.02 -0.15 0.00 0.02 13 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 14 1 0.36 0.00 -0.06 -0.58 0.00 0.13 0.33 0.00 -0.18 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 0.36 -0.03 -0.11 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 -0.14 -0.03 0.03 10 11 12 A A A Frequencies -- 876.6470 905.4747 909.6637 Red. masses -- 1.3917 1.1818 1.1448 Frc consts -- 0.6302 0.5709 0.5581 IR Inten -- 0.0008 30.1186 0.0000 Raman Activ -- 9.7553 0.0000 0.7354 Depolar (P) -- 0.7223 0.1753 0.7500 Depolar (U) -- 0.8388 0.2983 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 2 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.26 3 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 4 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 5 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 6 1 -0.41 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 7 1 -0.31 -0.02 0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.25 8 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 9 6 0.01 -0.04 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 10 1 0.31 -0.02 -0.16 -0.42 -0.02 0.17 -0.21 0.11 0.25 11 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 12 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 13 6 0.01 0.04 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 14 1 0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 15 1 0.31 0.02 -0.16 0.42 -0.02 -0.17 0.21 0.11 -0.26 16 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.1134 1087.1123 1097.1550 Red. masses -- 1.2974 1.9488 1.2744 Frc consts -- 0.7939 1.3570 0.9038 IR Inten -- 3.5023 0.0000 38.3490 Raman Activ -- 0.0000 36.4386 0.0002 Depolar (P) -- 0.1127 0.1277 0.7500 Depolar (U) -- 0.2026 0.2265 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 2 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 3 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 6 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 7 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 0.11 0.14 -0.20 8 1 0.24 0.29 -0.10 -0.03 0.09 0.01 -0.24 -0.08 0.05 9 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 10 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 0.11 -0.14 -0.20 11 1 -0.24 0.29 0.10 0.03 0.09 -0.01 -0.24 0.08 0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 14 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 15 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 16 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.4426 1135.2241 1137.2946 Red. masses -- 1.0524 1.7013 1.0261 Frc consts -- 0.7605 1.2918 0.7820 IR Inten -- 0.0019 4.3567 2.7755 Raman Activ -- 3.5553 0.0000 0.0001 Depolar (P) -- 0.7500 0.7500 0.0790 Depolar (U) -- 0.8571 0.8571 0.1464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 2 1 0.26 0.16 0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 3 1 -0.22 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 4 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 5 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 6 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 7 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 0.24 -0.12 0.05 8 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 9 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 10 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 -0.24 -0.12 -0.05 11 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 12 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 13 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 14 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 15 1 0.26 -0.16 0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 16 1 -0.22 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1164.9650 1221.9323 1247.4701 Red. masses -- 1.2566 1.1709 1.2330 Frc consts -- 1.0048 1.0301 1.1305 IR Inten -- 0.0001 0.0000 0.0005 Raman Activ -- 20.9891 12.6268 7.7154 Depolar (P) -- 0.6654 0.0868 0.7500 Depolar (U) -- 0.7991 0.1597 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 2 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 3 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 5 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 6 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 7 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 8 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 9 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 10 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 11 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 13 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 14 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 15 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 16 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 22 23 24 A A A Frequencies -- 1267.2172 1367.9575 1391.3835 Red. masses -- 1.3421 1.4598 1.8712 Frc consts -- 1.2698 1.6095 2.1343 IR Inten -- 6.2173 2.9457 0.0000 Raman Activ -- 0.0002 0.0000 23.8531 Depolar (P) -- 0.7500 0.1354 0.2111 Depolar (U) -- 0.8571 0.2386 0.3486 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 3 1 -0.40 -0.08 0.06 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 8 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 9 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 10 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 11 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 -0.40 0.08 0.06 0.20 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1412.0222 1414.2636 1575.2965 Red. masses -- 1.3657 1.9613 1.4005 Frc consts -- 1.6043 2.3113 2.0477 IR Inten -- 0.0000 1.1706 4.8955 Raman Activ -- 26.1056 0.0002 0.0000 Depolar (P) -- 0.7500 0.7500 0.1389 Depolar (U) -- 0.8571 0.8571 0.2438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 2 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 3 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 6 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 7 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 10 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 11 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 14 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 15 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1606.0134 1677.7280 1679.4525 Red. masses -- 1.2442 1.4317 1.2230 Frc consts -- 1.8907 2.3743 2.0325 IR Inten -- 0.0000 0.2001 11.4823 Raman Activ -- 18.2810 0.0005 0.0001 Depolar (P) -- 0.7500 0.5968 0.7500 Depolar (U) -- 0.8571 0.7475 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 2 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.32 3 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 4 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 5 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 7 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 8 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 9 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 10 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.32 11 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 12 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 13 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 15 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 16 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.7296 1731.9398 3299.0748 Red. masses -- 1.2184 2.5151 1.0604 Frc consts -- 2.0279 4.4450 6.8000 IR Inten -- 0.0000 0.0000 18.5085 Raman Activ -- 18.7813 3.3244 1.3317 Depolar (P) -- 0.7471 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 -0.01 0.03 0.01 2 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.13 -0.37 0.19 3 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.31 4 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 5 6 0.01 -0.06 0.03 0.02 -0.12 0.03 0.00 -0.02 0.01 6 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 7 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 0.09 0.26 0.14 8 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.03 0.01 -0.20 9 6 -0.01 -0.06 -0.03 0.02 0.12 0.03 0.00 0.02 0.01 10 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.09 -0.26 0.14 11 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.03 -0.01 -0.20 12 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 13 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 -0.01 -0.03 0.01 14 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 15 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.13 0.37 0.19 16 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.30 34 35 36 A A A Frequencies -- 3299.6022 3303.8788 3305.9644 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8393 6.8071 IR Inten -- 0.5060 0.0676 42.1047 Raman Activ -- 47.2904 148.2795 0.1979 Depolar (P) -- 0.7500 0.2705 0.4116 Depolar (U) -- 0.8571 0.4259 0.5832 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 2 1 0.09 -0.26 0.14 -0.11 0.31 -0.16 -0.10 0.30 -0.16 3 1 -0.05 -0.01 -0.28 0.04 0.01 0.24 0.05 0.02 0.33 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 6 0.00 0.04 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 6 1 0.02 0.00 0.04 0.14 0.00 0.36 -0.01 0.00 -0.02 7 1 -0.12 -0.37 -0.19 -0.10 -0.28 -0.15 0.11 0.32 0.17 8 1 0.06 -0.02 0.36 0.04 -0.01 0.22 -0.06 0.02 -0.34 9 6 0.00 -0.04 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 10 1 -0.12 0.37 -0.19 0.10 -0.28 0.15 -0.11 0.32 -0.17 11 1 0.06 0.02 0.36 -0.04 -0.01 -0.22 0.06 0.02 0.34 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 14 1 0.02 0.00 0.04 -0.14 0.00 -0.36 0.01 0.00 0.02 15 1 0.09 0.26 0.14 0.11 0.31 0.16 0.10 0.30 0.16 16 1 -0.05 0.01 -0.28 -0.04 0.01 -0.24 -0.05 0.02 -0.33 37 38 39 A A A Frequencies -- 3316.7137 3319.3094 3372.3190 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0498 7.0338 7.4685 IR Inten -- 26.6122 0.0015 6.2367 Raman Activ -- 0.0010 320.7133 0.1029 Depolar (P) -- 0.7480 0.1409 0.6024 Depolar (U) -- 0.8558 0.2469 0.7518 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 2 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.30 0.14 3 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 0.06 0.03 0.37 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 5 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 6 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 7 1 0.02 0.08 0.04 0.04 0.12 0.06 -0.10 -0.28 -0.14 8 1 -0.04 0.01 -0.22 -0.04 0.02 -0.26 -0.06 0.03 -0.35 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 0.10 -0.28 0.14 11 1 -0.04 -0.01 -0.22 0.04 0.02 0.26 0.06 0.03 0.35 12 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 13 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 14 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 15 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.30 -0.14 16 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 -0.06 0.03 -0.37 40 41 42 A A A Frequencies -- 3377.9490 3378.3239 3382.8484 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4931 7.4881 7.4988 IR Inten -- 0.0042 0.0551 43.2780 Raman Activ -- 124.7096 93.3034 0.1102 Depolar (P) -- 0.6435 0.7500 0.7500 Depolar (U) -- 0.7831 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 1 0.09 -0.28 0.13 0.10 -0.29 0.14 -0.09 0.26 -0.13 3 1 0.06 0.03 0.34 0.06 0.03 0.39 -0.05 -0.03 -0.35 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 6 1 0.06 0.00 0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 7 1 0.10 0.29 0.14 -0.09 -0.27 -0.13 -0.09 -0.28 -0.13 8 1 0.06 -0.03 0.36 -0.05 0.03 -0.36 -0.06 0.03 -0.38 9 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 10 1 -0.10 0.29 -0.14 -0.09 0.27 -0.13 -0.09 0.28 -0.13 11 1 -0.06 -0.03 -0.36 -0.05 -0.03 -0.36 -0.06 -0.03 -0.38 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 14 1 -0.06 0.00 -0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 15 1 -0.09 -0.28 -0.13 0.10 0.29 0.14 -0.09 -0.26 -0.13 16 1 -0.06 0.03 -0.34 0.06 -0.03 0.39 -0.05 0.03 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.22321 447.36725 730.26910 X 0.99990 0.00000 0.01383 Y 0.00000 1.00000 0.00000 Z -0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22027 0.19361 0.11861 Rotational constants (GHZ): 4.58961 4.03414 2.47134 1 imaginary frequencies ignored. Zero-point vibrational energy 400701.8 (Joules/Mol) 95.77003 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.56 569.85 603.21 607.01 714.90 (Kelvin) 759.60 826.94 1260.70 1261.30 1302.77 1308.80 1466.27 1564.11 1578.56 1593.36 1633.33 1636.31 1676.12 1758.09 1794.83 1823.24 1968.18 2001.89 2031.58 2034.81 2266.50 2310.69 2413.87 2416.35 2418.19 2491.87 4746.63 4747.39 4753.54 4756.54 4772.01 4775.74 4852.01 4860.11 4860.65 4867.16 Zero-point correction= 0.152619 (Hartree/Particle) Thermal correction to Energy= 0.157979 Thermal correction to Enthalpy= 0.158923 Thermal correction to Gibbs Free Energy= 0.124113 Sum of electronic and zero-point Energies= -231.466703 Sum of electronic and thermal Energies= -231.461343 Sum of electronic and thermal Enthalpies= -231.460399 Sum of electronic and thermal Free Energies= -231.495209 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.133 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.356 14.887 7.779 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.423 0.886 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.816590D-57 -57.087996 -131.449968 Total V=0 0.129371D+14 13.111838 30.191122 Vib (Bot) 0.217755D-69 -69.662033 -160.402758 Vib (Bot) 1 0.947789D+00 -0.023288 -0.053623 Vib (Bot) 2 0.451305D+00 -0.345530 -0.795613 Vib (Bot) 3 0.419058D+00 -0.377726 -0.869745 Vib (Bot) 4 0.415587D+00 -0.381338 -0.878064 Vib (Bot) 5 0.331683D+00 -0.479277 -1.103576 Vib (Bot) 6 0.303501D+00 -0.517840 -1.192370 Vib (Bot) 7 0.266519D+00 -0.574272 -1.322310 Vib (V=0) 0.344986D+01 0.537801 1.238332 Vib (V=0) 1 0.157159D+01 0.196339 0.452088 Vib (V=0) 2 0.117355D+01 0.069503 0.160037 Vib (V=0) 3 0.115239D+01 0.061599 0.141836 Vib (V=0) 4 0.115016D+01 0.060759 0.139904 Vib (V=0) 5 0.110001D+01 0.041397 0.095320 Vib (V=0) 6 0.108490D+01 0.035391 0.081492 Vib (V=0) 7 0.106660D+01 0.028000 0.064473 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128304D+06 5.108240 11.762156 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058977 0.000004804 -0.000030751 2 1 -0.000015618 0.000015201 0.000006120 3 1 0.000047813 0.000027598 0.000017073 4 6 -0.000001866 0.000077116 0.000052545 5 6 -0.000042874 -0.000074439 -0.000007045 6 1 0.000006187 -0.000001337 0.000000606 7 1 -0.000040297 -0.000015006 -0.000008308 8 1 -0.000018320 -0.000033933 -0.000002151 9 6 0.000042767 -0.000074513 0.000007158 10 1 0.000040463 -0.000015049 0.000008256 11 1 0.000018114 -0.000033782 0.000002077 12 6 0.000002176 0.000077029 -0.000052514 13 6 -0.000059335 0.000004952 0.000030734 14 1 -0.000006140 -0.000001307 -0.000000545 15 1 0.000015929 0.000015192 -0.000006138 16 1 -0.000047976 0.000027473 -0.000017117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077116 RMS 0.000034103 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000105593 RMS 0.000027502 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07444 0.00546 0.01087 0.01453 0.01663 Eigenvalues --- 0.02071 0.02895 0.03080 0.04510 0.04664 Eigenvalues --- 0.04987 0.05230 0.06164 0.06299 0.06409 Eigenvalues --- 0.06666 0.06715 0.06837 0.07151 0.08323 Eigenvalues --- 0.08362 0.08701 0.10409 0.12717 0.13935 Eigenvalues --- 0.16260 0.17254 0.18075 0.36648 0.38829 Eigenvalues --- 0.38925 0.39056 0.39130 0.39252 0.39258 Eigenvalues --- 0.39637 0.39714 0.39817 0.39823 0.47149 Eigenvalues --- 0.51463 0.54382 Eigenvectors required to have negative eigenvalues: R4 R9 R13 R3 R12 1 -0.55177 0.55152 0.14754 0.14754 -0.14746 R5 D33 D16 D38 D1 1 -0.14746 0.11266 0.11266 0.11262 0.11262 Angle between quadratic step and forces= 67.91 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054100 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R2 2.03009 -0.00001 0.00000 -0.00007 -0.00007 2.03002 R3 2.62550 -0.00002 0.00000 -0.00017 -0.00017 2.62534 R4 3.81768 -0.00008 0.00000 0.00038 0.00038 3.81806 R5 2.62533 -0.00011 0.00000 0.00001 0.00001 2.62534 R6 2.03309 0.00000 0.00000 -0.00003 -0.00003 2.03306 R7 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R8 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R9 3.81816 0.00008 0.00000 -0.00009 -0.00009 3.81806 R10 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R11 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R12 2.62533 -0.00011 0.00000 0.00001 0.00001 2.62534 R13 2.62550 -0.00002 0.00000 -0.00017 -0.00017 2.62534 R14 2.03309 0.00000 0.00000 -0.00003 -0.00003 2.03306 R15 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R16 2.03009 -0.00001 0.00000 -0.00007 -0.00007 2.03002 A1 1.98620 0.00002 0.00000 0.00031 0.00031 1.98651 A2 2.07694 -0.00003 0.00000 0.00014 0.00014 2.07708 A3 1.75523 0.00000 0.00000 0.00005 0.00005 1.75528 A4 2.07481 0.00001 0.00000 -0.00007 -0.00007 2.07474 A5 1.68371 -0.00003 0.00000 -0.00055 -0.00055 1.68316 A6 1.77781 0.00002 0.00000 -0.00019 -0.00019 1.77762 A7 2.10363 -0.00004 0.00000 -0.00049 -0.00049 2.10314 A8 2.06258 0.00001 0.00000 0.00025 0.00025 2.06283 A9 2.06252 0.00003 0.00000 0.00031 0.00031 2.06283 A10 2.07713 -0.00003 0.00000 -0.00006 -0.00006 2.07708 A11 2.07522 0.00000 0.00000 -0.00048 -0.00048 2.07474 A12 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A13 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 A14 1.75471 0.00004 0.00000 0.00057 0.00057 1.75528 A15 1.68284 0.00000 0.00000 0.00032 0.00032 1.68316 A16 1.75471 0.00004 0.00000 0.00058 0.00058 1.75528 A17 1.68285 0.00000 0.00000 0.00031 0.00031 1.68316 A18 1.77762 0.00000 0.00000 0.00001 0.00001 1.77762 A19 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 A20 2.07713 -0.00003 0.00000 -0.00006 -0.00006 2.07708 A21 2.07522 0.00000 0.00000 -0.00047 -0.00047 2.07474 A22 2.10363 -0.00004 0.00000 -0.00049 -0.00049 2.10314 A23 2.06252 0.00003 0.00000 0.00031 0.00031 2.06283 A24 2.06258 0.00001 0.00000 0.00025 0.00025 2.06283 A25 1.77781 0.00002 0.00000 -0.00019 -0.00019 1.77762 A26 1.75523 0.00000 0.00000 0.00006 0.00006 1.75528 A27 1.68371 -0.00003 0.00000 -0.00055 -0.00055 1.68316 A28 2.07694 -0.00003 0.00000 0.00013 0.00013 2.07708 A29 2.07481 0.00001 0.00000 -0.00006 -0.00006 2.07474 A30 1.98620 0.00002 0.00000 0.00031 0.00031 1.98651 D1 3.10219 0.00001 0.00000 0.00050 0.00050 3.10268 D2 0.31536 0.00001 0.00000 0.00020 0.00020 0.31557 D3 -0.62633 0.00003 0.00000 0.00130 0.00130 -0.62503 D4 2.87003 0.00002 0.00000 0.00101 0.00101 2.87104 D5 1.19437 0.00001 0.00000 0.00050 0.00050 1.19488 D6 -1.59245 0.00000 0.00000 0.00021 0.00021 -1.59224 D7 -3.10354 -0.00001 0.00000 -0.00100 -0.00100 -3.10454 D8 1.03471 0.00001 0.00000 -0.00110 -0.00110 1.03361 D9 -0.98536 0.00000 0.00000 -0.00129 -0.00129 -0.98664 D10 1.15958 -0.00002 0.00000 -0.00119 -0.00119 1.15839 D11 -0.98536 0.00000 0.00000 -0.00129 -0.00129 -0.98664 D12 -3.00542 -0.00001 0.00000 -0.00148 -0.00148 -3.00690 D13 -0.95861 -0.00003 0.00000 -0.00090 -0.00090 -0.95950 D14 -3.10354 -0.00001 0.00000 -0.00100 -0.00100 -3.10454 D15 1.15958 -0.00002 0.00000 -0.00119 -0.00119 1.15839 D16 -3.10169 -0.00002 0.00000 -0.00099 -0.00099 -3.10268 D17 0.62513 0.00002 0.00000 -0.00010 -0.00010 0.62503 D18 -1.19456 0.00002 0.00000 -0.00031 -0.00031 -1.19487 D19 -0.31486 -0.00002 0.00000 -0.00071 -0.00071 -0.31556 D20 -2.87122 0.00002 0.00000 0.00018 0.00018 -2.87103 D21 1.59227 0.00002 0.00000 -0.00003 -0.00003 1.59224 D22 3.10406 0.00001 0.00000 0.00048 0.00048 3.10453 D23 -1.15912 0.00003 0.00000 0.00072 0.00072 -1.15839 D24 0.95917 0.00003 0.00000 0.00032 0.00032 0.95950 D25 -1.03425 -0.00001 0.00000 0.00063 0.00063 -1.03362 D26 0.98576 0.00001 0.00000 0.00088 0.00088 0.98664 D27 3.10406 0.00001 0.00000 0.00048 0.00048 3.10453 D28 0.98576 0.00001 0.00000 0.00088 0.00088 0.98664 D29 3.00577 0.00003 0.00000 0.00112 0.00113 3.00690 D30 -1.15912 0.00003 0.00000 0.00073 0.00073 -1.15839 D31 -1.19457 0.00002 0.00000 -0.00031 -0.00031 -1.19487 D32 1.59227 0.00002 0.00000 -0.00002 -0.00002 1.59224 D33 -3.10169 -0.00002 0.00000 -0.00099 -0.00099 -3.10268 D34 -0.31486 -0.00002 0.00000 -0.00071 -0.00071 -0.31556 D35 0.62513 0.00002 0.00000 -0.00010 -0.00010 0.62503 D36 -2.87122 0.00002 0.00000 0.00019 0.00019 -2.87103 D37 1.19438 0.00001 0.00000 0.00050 0.00050 1.19488 D38 3.10219 0.00001 0.00000 0.00050 0.00050 3.10268 D39 -0.62633 0.00003 0.00000 0.00130 0.00130 -0.62503 D40 -1.59244 0.00000 0.00000 0.00020 0.00020 -1.59224 D41 0.31536 0.00001 0.00000 0.00020 0.00020 0.31557 D42 2.87003 0.00002 0.00000 0.00100 0.00100 2.87104 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001964 0.001800 NO RMS Displacement 0.000541 0.001200 YES Predicted change in Energy=-2.665959D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RHF|3-21G|C6H10|SL4911|26-Nov-2013 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ch air_TS_Part_D||0,1|C,-0.9827233696,-1.2064525491,-0.2338613882|H,-1.29 58448854,-2.1257688866,0.2293934124|H,-0.8539310916,-1.2790809691,-1.2 979129518|C,-1.4056518489,0.0000431948,0.3100245992|C,-0.9826867679,1. 2062922131,-0.2341411522|H,-1.7741836913,0.0002183096,1.3208016884|H,- 1.2952708853,2.1258350079,0.2289982877|H,-0.8526974521,1.2787253364,-1 .2980219317|C,0.9827853073,1.2062104924,0.2341162761|H,1.2954425094,2. 1257276594,-0.2290244336|H,0.8528066608,1.2786535783,1.2979977883|C,1. 4056477281,-0.0000744326,-0.3100494262|C,0.9826220489,-1.2065330312,0. 2338432578|H,1.7741730225,0.0000670847,-1.3208289635|H,1.2956623655,-2 .1258780998,-0.2294088788|H,0.8538282597,-1.2791447683,1.2978958262||V ersion=EM64W-G09RevD.01|State=1-A|HF=-231.6193222|RMSD=3.123e-010|RMSF =3.410e-005|ZeroPoint=0.1526193|Thermal=0.1579788|Dipole=0.0000007,0.0 003732,0.0000004|DipoleDeriv=0.1441667,0.1258131,-0.0561497,0.1140514, 0.0132567,-0.0904903,0.0918816,0.1004172,0.0957346,0.0892984,-0.124896 4,-0.0003632,-0.0646876,-0.0654449,0.0325293,0.0265029,0.0356126,0.029 9486,0.0395848,-0.0092435,0.0264382,-0.0256711,0.0244497,0.0205432,-0. 0263122,-0.0377523,-0.0933659,-0.6964501,-0.0001754,0.031003,-0.000132 8,0.0240505,0.0000471,-0.3305534,0.0001118,0.0347906,0.1437098,-0.1251 686,-0.0565652,-0.1141054,0.0133419,0.0903538,0.0916376,-0.1003551,0.0 955719,0.1502638,0.0000249,0.0291902,0.0000496,0.0314024,-0.0000394,0. 1464743,-0.0000435,-0.0994775,0.0896908,0.1245858,-0.0003271,0.0645984 ,-0.0654928,-0.0324578,0.0265814,-0.0355684,0.0299901,0.039735,0.00909 48,0.0267752,0.0256638,0.0244358,-0.0205545,-0.0262132,0.037642,-0.093 192,0.1437307,0.1251573,-0.0565726,0.1140932,0.0133218,-0.0903487,0.09 16463,0.1003468,0.0955713,0.0896755,-0.1245979,-0.0003245,-0.0646111,- 0.0654766,0.032458,0.026584,0.0355667,0.0299901,0.0397323,-0.0090964,0 .0267755,-0.0256648,0.024439,0.0205527,-0.0262164,-0.0376398,-0.093192 1,-0.6964528,0.0002353,0.0310051,0.0001921,0.0240505,-0.0000495,-0.330 5499,-0.0000844,0.0347917,0.1441465,-0.1258232,-0.0561415,-0.1140607,0 .0132768,0.0904948,0.0918742,-0.1004234,0.0957341,0.1502652,-0.0000346 ,0.0291883,-0.000059,0.0314026,0.0000365,0.1464728,0.000031,-0.0994784 ,0.089315,0.1248823,-0.0003667,0.0646746,-0.0654607,-0.0325287,0.02649 94,-0.035615,0.0299489,0.0395882,0.0092426,0.0264351,0.0256694,0.02444 73,-0.0205463,-0.0263093,0.0377538,-0.0933659|Polar=63.8834603,0.00028 32,70.9513894,-6.1276863,0.0002251,50.0411292|PolarDeriv=4.4067478,-1. 0213909,-3.7447903,-6.6544446,-0.7347567,-1.0655783,-4.1071893,-1.4429 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MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 14:38:59 2013.