Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1436. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 28-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\jx1011\Desktop\CHAIR_TS_FROZEN1.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt=(ts,modredundant) freq rhf/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=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.07036 1.20814 0.25361 H -1.35841 2.12938 -0.21801 H -0.8954 1.27496 1.30998 C -1.43977 0. -0.30508 H -1.8024 -0.00001 -1.31809 C -1.07036 -1.20814 0.25362 H -1.3584 -2.12938 -0.21798 H -0.89539 -1.27494 1.30999 C 1.07037 1.20814 -0.25361 H 1.3584 2.12938 0.21801 H 0.89544 1.27495 -1.30999 C 1.43976 -0.00001 0.30509 H 1.80235 -0.00001 1.31811 C 1.07036 -1.20814 -0.25362 H 1.35838 -2.12939 0.21798 H 0.89541 -1.27493 -1.31 Add virtual bond connecting atoms C9 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.16D+00. The following ModRedundant input section has been read: B 1 9 D B 6 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 estimate D2E/DX2 ! ! R2 R(1,3) 1.0728 estimate D2E/DX2 ! ! R3 R(1,4) 1.3814 estimate D2E/DX2 ! ! R4 R(1,9) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(4,5) 1.076 estimate D2E/DX2 ! ! R6 R(4,6) 1.3814 estimate D2E/DX2 ! ! R7 R(6,7) 1.0743 estimate D2E/DX2 ! ! R8 R(6,8) 1.0728 estimate D2E/DX2 ! ! R9 R(6,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.0743 estimate D2E/DX2 ! ! R11 R(9,11) 1.0728 estimate D2E/DX2 ! ! R12 R(9,12) 1.3814 estimate D2E/DX2 ! ! R13 R(12,13) 1.076 estimate D2E/DX2 ! ! R14 R(12,14) 1.3814 estimate D2E/DX2 ! ! R15 R(14,15) 1.0743 estimate D2E/DX2 ! ! R16 R(14,16) 1.0728 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.9979 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0492 estimate D2E/DX2 ! ! A3 A(2,1,9) 99.1892 estimate D2E/DX2 ! ! A4 A(3,1,4) 119.7564 estimate D2E/DX2 ! ! A5 A(3,1,9) 93.9177 estimate D2E/DX2 ! ! A6 A(4,1,9) 99.6115 estimate D2E/DX2 ! ! A7 A(1,4,5) 118.0936 estimate D2E/DX2 ! ! A8 A(1,4,6) 121.9929 estimate D2E/DX2 ! ! A9 A(5,4,6) 118.0939 estimate D2E/DX2 ! ! A10 A(4,6,7) 120.0495 estimate D2E/DX2 ! ! A11 A(4,6,8) 119.7565 estimate D2E/DX2 ! ! A12 A(4,6,14) 99.6112 estimate D2E/DX2 ! ! A13 A(7,6,8) 114.998 estimate D2E/DX2 ! ! A14 A(7,6,14) 99.1885 estimate D2E/DX2 ! ! A15 A(8,6,14) 93.9178 estimate D2E/DX2 ! ! A16 A(1,9,10) 99.1881 estimate D2E/DX2 ! ! A17 A(1,9,11) 93.9194 estimate D2E/DX2 ! ! A18 A(1,9,12) 99.611 estimate D2E/DX2 ! ! A19 A(10,9,11) 114.998 estimate D2E/DX2 ! ! A20 A(10,9,12) 120.0493 estimate D2E/DX2 ! ! A21 A(11,9,12) 119.7563 estimate D2E/DX2 ! ! A22 A(9,12,13) 118.0937 estimate D2E/DX2 ! ! A23 A(9,12,14) 121.9927 estimate D2E/DX2 ! ! A24 A(13,12,14) 118.0938 estimate D2E/DX2 ! ! A25 A(6,14,12) 99.6107 estimate D2E/DX2 ! ! A26 A(6,14,15) 99.1873 estimate D2E/DX2 ! ! A27 A(6,14,16) 93.9192 estimate D2E/DX2 ! ! A28 A(12,14,15) 120.0499 estimate D2E/DX2 ! ! A29 A(12,14,16) 119.7562 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.998 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 14.4383 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 178.7778 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 167.7006 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -27.9599 estimate D2E/DX2 ! ! D5 D(9,1,4,5) -92.1256 estimate D2E/DX2 ! ! D6 D(9,1,4,6) 72.2139 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 59.3863 estimate D2E/DX2 ! ! D8 D(2,1,9,11) -56.7281 estimate D2E/DX2 ! ! D9 D(2,1,9,12) -177.803 estimate D2E/DX2 ! ! D10 D(3,1,9,10) -56.7279 estimate D2E/DX2 ! ! D11 D(3,1,9,11) -172.8422 estimate D2E/DX2 ! ! D12 D(3,1,9,12) 66.0828 estimate D2E/DX2 ! ! D13 D(4,1,9,10) -177.8026 estimate D2E/DX2 ! ! D14 D(4,1,9,11) 66.083 estimate D2E/DX2 ! ! D15 D(4,1,9,12) -54.9919 estimate D2E/DX2 ! ! D16 D(1,4,6,7) -178.7775 estimate D2E/DX2 ! ! D17 D(1,4,6,8) 27.9591 estimate D2E/DX2 ! ! D18 D(1,4,6,14) -72.2146 estimate D2E/DX2 ! ! D19 D(5,4,6,7) -14.438 estimate D2E/DX2 ! ! D20 D(5,4,6,8) -167.7015 estimate D2E/DX2 ! ! D21 D(5,4,6,14) 92.1249 estimate D2E/DX2 ! ! D22 D(4,6,14,12) 54.9936 estimate D2E/DX2 ! ! D23 D(4,6,14,15) 177.8046 estimate D2E/DX2 ! ! D24 D(4,6,14,16) -66.0811 estimate D2E/DX2 ! ! D25 D(7,6,14,12) 177.8047 estimate D2E/DX2 ! ! D26 D(7,6,14,15) -59.3843 estimate D2E/DX2 ! ! D27 D(7,6,14,16) 56.7299 estimate D2E/DX2 ! ! D28 D(8,6,14,12) -66.0812 estimate D2E/DX2 ! ! D29 D(8,6,14,15) 56.7298 estimate D2E/DX2 ! ! D30 D(8,6,14,16) 172.8441 estimate D2E/DX2 ! ! D31 D(1,9,12,13) -92.1231 estimate D2E/DX2 ! ! D32 D(1,9,12,14) 72.2153 estimate D2E/DX2 ! ! D33 D(10,9,12,13) 14.4391 estimate D2E/DX2 ! ! D34 D(10,9,12,14) 178.7775 estimate D2E/DX2 ! ! D35 D(11,9,12,13) 167.7014 estimate D2E/DX2 ! ! D36 D(11,9,12,14) -27.9602 estimate D2E/DX2 ! ! D37 D(9,12,14,6) -72.216 estimate D2E/DX2 ! ! D38 D(9,12,14,15) -178.7773 estimate D2E/DX2 ! ! D39 D(9,12,14,16) 27.959 estimate D2E/DX2 ! ! D40 D(13,12,14,6) 92.1224 estimate D2E/DX2 ! ! D41 D(13,12,14,15) -14.4389 estimate D2E/DX2 ! ! D42 D(13,12,14,16) -167.7026 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 -1.070361 1.208143 0.253607 2 1 0 -1.358407 2.129379 -0.218005 3 1 0 -0.895398 1.274958 1.309981 4 6 0 -1.439770 -0.000002 -0.305084 5 1 0 -1.802402 -0.000006 -1.318091 6 6 0 -1.070362 -1.208136 0.253621 7 1 0 -1.358401 -2.129381 -0.217978 8 1 0 -0.895386 -1.274936 1.309993 9 6 0 1.070370 1.208137 -0.253611 10 1 0 1.358401 2.129375 0.218008 11 1 0 0.895438 1.274949 -1.309991 12 6 0 1.439762 -0.000006 0.305091 13 1 0 1.802352 -0.000012 1.318113 14 6 0 1.070363 -1.208137 -0.253624 15 1 0 1.358380 -2.129387 0.217978 16 1 0 0.895413 -1.274930 -1.310003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074274 0.000000 3 H 1.072848 1.810843 0.000000 4 C 1.381381 2.132713 2.128450 0.000000 5 H 2.113230 2.437540 3.058587 1.075958 0.000000 6 C 2.416279 3.382958 2.704120 1.381377 2.113230 7 H 3.382961 4.258760 3.760127 2.132713 2.437545 8 H 2.704117 3.760123 2.549894 2.128446 3.058586 9 C 2.200000 2.597867 2.512674 2.786225 3.293258 10 H 2.597849 2.751573 2.646137 3.554945 4.109080 11 H 2.512701 2.646186 3.173539 2.844035 2.983943 12 C 2.786215 3.554949 2.843995 2.943470 3.625789 13 H 3.293219 4.109059 2.983868 3.625758 4.465851 14 C 3.267781 4.127857 3.531974 2.786217 3.293243 15 H 4.127852 5.070316 4.226293 3.554929 4.109053 16 H 3.531968 4.226285 4.071026 2.844008 2.983907 6 7 8 9 10 6 C 0.000000 7 H 1.074274 0.000000 8 H 1.072847 1.810844 0.000000 9 C 3.267781 4.127860 3.531955 0.000000 10 H 4.127849 5.070316 4.226266 1.074275 0.000000 11 H 3.531991 4.226316 4.071029 1.072848 1.810845 12 C 2.786207 3.554934 2.843974 1.381379 2.132713 13 H 3.293204 4.109032 2.983838 2.113229 2.437542 14 C 2.200000 2.597856 2.512674 2.416274 3.382956 15 H 2.597838 2.751537 2.646138 3.382959 4.258762 16 H 2.512698 2.646183 3.173537 2.704107 3.760115 11 12 13 14 15 11 H 0.000000 12 C 2.128447 0.000000 13 H 3.058586 1.075958 0.000000 14 C 2.704113 1.381376 2.113228 0.000000 15 H 3.760121 2.132715 2.437549 1.074274 0.000000 16 H 2.549879 2.128444 3.058586 1.072849 1.810845 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 -1.070361 1.208143 0.253607 2 1 0 -1.358407 2.129379 -0.218005 3 1 0 -0.895398 1.274958 1.309981 4 6 0 -1.439770 -0.000002 -0.305084 5 1 0 -1.802402 -0.000006 -1.318091 6 6 0 -1.070362 -1.208136 0.253621 7 1 0 -1.358401 -2.129381 -0.217978 8 1 0 -0.895386 -1.274936 1.309993 9 6 0 1.070370 1.208137 -0.253611 10 1 0 1.358401 2.129375 0.218008 11 1 0 0.895438 1.274949 -1.309991 12 6 0 1.439762 -0.000006 0.305091 13 1 0 1.802352 -0.000012 1.318113 14 6 0 1.070363 -1.208137 -0.253624 15 1 0 1.358380 -2.129387 0.217978 16 1 0 0.895413 -1.274930 -1.310003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5607309 3.6649685 2.3303479 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 227.7240828176 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) = -231.615184976 A.U. after 10 cycles NFock= 10 Conv=0.55D-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 -- -11.17053 -11.16988 -11.16963 -11.16938 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08955 -1.03940 -0.94007 -0.87944 Alpha occ. eigenvalues -- -0.75811 -0.74725 -0.65311 -0.63691 -0.60335 Alpha occ. eigenvalues -- -0.57883 -0.52967 -0.51250 -0.50415 -0.49616 Alpha occ. eigenvalues -- -0.47975 -0.30267 -0.30059 Alpha virt. eigenvalues -- 0.15805 0.16895 0.28184 0.28804 0.31318 Alpha virt. eigenvalues -- 0.31963 0.32719 0.32986 0.37696 0.38171 Alpha virt. eigenvalues -- 0.38740 0.38752 0.41744 0.53955 0.53995 Alpha virt. eigenvalues -- 0.58243 0.58633 0.87527 0.88080 0.88569 Alpha virt. eigenvalues -- 0.93216 0.98201 0.99652 1.06230 1.07145 Alpha virt. eigenvalues -- 1.07223 1.08344 1.11644 1.13242 1.18317 Alpha virt. eigenvalues -- 1.24306 1.30010 1.30327 1.31634 1.33887 Alpha virt. eigenvalues -- 1.34743 1.38115 1.40402 1.41085 1.43302 Alpha virt. eigenvalues -- 1.46206 1.51083 1.60776 1.64761 1.65665 Alpha virt. eigenvalues -- 1.75774 1.86347 1.97305 2.23392 2.26177 Alpha virt. eigenvalues -- 2.66219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304089 0.389715 0.397102 0.441356 -0.040909 -0.105908 2 H 0.389715 0.470869 -0.023624 -0.046077 -0.002137 0.003059 3 H 0.397102 -0.023624 0.469735 -0.051688 0.002196 0.000588 4 C 0.441356 -0.046077 -0.051688 5.272796 0.405870 0.441360 5 H -0.040909 -0.002137 0.002196 0.405870 0.464265 -0.040909 6 C -0.105908 0.003059 0.000588 0.441360 -0.040909 5.304093 7 H 0.003059 -0.000058 -0.000016 -0.046077 -0.002137 0.389715 8 H 0.000588 -0.000016 0.001814 -0.051688 0.002196 0.397103 9 C 0.096328 -0.006560 -0.011852 -0.036339 0.000132 -0.016818 10 H -0.006561 -0.000047 -0.000246 0.000512 -0.000007 0.000123 11 H -0.011851 -0.000246 0.000524 -0.003743 0.000267 0.000322 12 C -0.036340 0.000512 -0.003743 -0.038592 0.000027 -0.036341 13 H 0.000132 -0.000007 0.000267 0.000027 0.000003 0.000132 14 C -0.016818 0.000123 0.000322 -0.036339 0.000132 0.096322 15 H 0.000123 0.000000 -0.000005 0.000512 -0.000007 -0.006561 16 H 0.000322 -0.000005 0.000002 -0.003743 0.000267 -0.011851 7 8 9 10 11 12 1 C 0.003059 0.000588 0.096328 -0.006561 -0.011851 -0.036340 2 H -0.000058 -0.000016 -0.006560 -0.000047 -0.000246 0.000512 3 H -0.000016 0.001814 -0.011852 -0.000246 0.000524 -0.003743 4 C -0.046077 -0.051688 -0.036339 0.000512 -0.003743 -0.038592 5 H -0.002137 0.002196 0.000132 -0.000007 0.000267 0.000027 6 C 0.389715 0.397103 -0.016818 0.000123 0.000322 -0.036341 7 H 0.470868 -0.023623 0.000123 0.000000 -0.000005 0.000512 8 H -0.023623 0.469734 0.000322 -0.000005 0.000002 -0.003744 9 C 0.000123 0.000322 5.304089 0.389715 0.397102 0.441357 10 H 0.000000 -0.000005 0.389715 0.470869 -0.023623 -0.046077 11 H -0.000005 0.000002 0.397102 -0.023623 0.469734 -0.051689 12 C 0.000512 -0.003744 0.441357 -0.046077 -0.051689 5.272801 13 H -0.000007 0.000267 -0.040909 -0.002137 0.002196 0.405870 14 C -0.006560 -0.011852 -0.105910 0.003059 0.000587 0.441360 15 H -0.000047 -0.000246 0.003059 -0.000058 -0.000016 -0.046076 16 H -0.000246 0.000524 0.000587 -0.000016 0.001814 -0.051689 13 14 15 16 1 C 0.000132 -0.016818 0.000123 0.000322 2 H -0.000007 0.000123 0.000000 -0.000005 3 H 0.000267 0.000322 -0.000005 0.000002 4 C 0.000027 -0.036339 0.000512 -0.003743 5 H 0.000003 0.000132 -0.000007 0.000267 6 C 0.000132 0.096322 -0.006561 -0.011851 7 H -0.000007 -0.006560 -0.000047 -0.000246 8 H 0.000267 -0.011852 -0.000246 0.000524 9 C -0.040909 -0.105910 0.003059 0.000587 10 H -0.002137 0.003059 -0.000058 -0.000016 11 H 0.002196 0.000587 -0.000016 0.001814 12 C 0.405870 0.441360 -0.046076 -0.051689 13 H 0.464266 -0.040910 -0.002137 0.002196 14 C -0.040910 5.304094 0.389715 0.397102 15 H -0.002137 0.389715 0.470867 -0.023623 16 H 0.002196 0.397102 -0.023623 0.469734 Mulliken charges: 1 1 C -0.414427 2 H 0.214500 3 H 0.218624 4 C -0.248147 5 H 0.210750 6 C -0.414428 7 H 0.214501 8 H 0.218625 9 C -0.414426 10 H 0.214500 11 H 0.218624 12 C -0.248147 13 H 0.210750 14 C -0.414426 15 H 0.214502 16 H 0.218624 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018697 4 C -0.037396 6 C 0.018698 9 C 0.018698 12 C -0.037397 14 C 0.018700 Electronic spatial extent (au): = 594.6143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9783 YY= -35.6173 ZZ= -36.6096 XY= 0.0000 XZ= 1.9019 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2432 YY= 3.1177 ZZ= 2.1254 XY= 0.0000 XZ= 1.9019 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= -0.0002 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0001 XXZ= -0.0004 XZZ= 0.0002 YZZ= 0.0000 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.7969 YYYY= -307.7762 ZZZZ= -87.1002 XXXY= 0.0001 XXXZ= 13.5361 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.5917 ZZZY= 0.0000 XXYY= -116.3719 XXZZ= -78.7391 YYZZ= -68.7785 XXYZ= 0.0000 YYXZ= 4.1267 ZZXY= 0.0000 N-N= 2.277240828176D+02 E-N=-9.937207103003D+02 KE= 2.311155667806D+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 0.010987788 -0.000134374 -0.002648222 2 1 0.000022770 -0.000032189 -0.000025203 3 1 0.000002974 0.000016571 0.000049738 4 6 -0.000108580 0.000001753 0.000022851 5 1 -0.000033479 -0.000000265 -0.000019309 6 6 0.010986577 0.000132727 -0.002648595 7 1 0.000022275 0.000032454 -0.000025113 8 1 0.000003000 -0.000016686 0.000050232 9 6 -0.010987698 -0.000131957 0.002647840 10 1 -0.000022402 -0.000032785 0.000024726 11 1 -0.000003976 0.000016675 -0.000049225 12 6 0.000108697 0.000000599 -0.000021847 13 1 0.000034373 -0.000000083 0.000019139 14 6 -0.010987185 0.000131821 0.002646459 15 1 -0.000021550 0.000032642 0.000025191 16 1 -0.000003582 -0.000016904 -0.000048661 ------------------------------------------------------------------- Cartesian Forces: Max 0.010987788 RMS 0.003262938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011252295 RMS 0.001696617 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071902 RMS(Int)= 0.00014018 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069164 1.208104 0.253318 2 1 0 -1.356931 2.129382 -0.218382 3 1 0 -0.894153 1.274938 1.309683 4 6 0 -1.439140 0.000029 -0.305172 5 1 0 -1.801817 0.000073 -1.318163 6 6 0 -1.070249 -1.208175 0.253700 7 1 0 -1.358609 -2.129378 -0.217785 8 1 0 -0.895227 -1.274956 1.310066 9 6 0 1.069173 1.208098 -0.253322 10 1 0 1.356925 2.129378 0.218385 11 1 0 0.894193 1.274929 -1.309693 12 6 0 1.439132 0.000025 0.305179 13 1 0 1.801767 0.000067 1.318185 14 6 0 1.070250 -1.208176 -0.253703 15 1 0 1.358588 -2.129384 0.217785 16 1 0 0.895254 -1.274950 -1.310076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074274 0.000000 3 H 1.072848 1.810862 0.000000 4 C 1.381390 2.132706 2.128418 0.000000 5 H 2.113214 2.437499 3.058547 1.075958 0.000000 6 C 2.416279 3.382948 2.704063 1.381367 2.113246 7 H 3.382972 4.258760 3.760086 2.132720 2.437586 8 H 2.704174 3.760165 2.549894 2.128479 3.058626 9 C 2.197537 2.595374 2.510399 2.784556 3.291777 10 H 2.595356 2.748777 2.643549 3.553339 4.107623 11 H 2.510426 2.643598 3.171642 2.842336 2.982248 12 C 2.784545 3.553343 2.842297 2.942274 3.624775 13 H 3.291738 4.107602 2.982173 3.624744 4.464992 14 C 3.266890 4.126954 3.531135 2.785578 3.292675 15 H 4.127235 5.069652 4.225694 3.554598 4.108757 16 H 3.531104 4.225353 4.070263 2.843378 2.983277 6 7 8 9 10 6 C 0.000000 7 H 1.074274 0.000000 8 H 1.072847 1.810825 0.000000 9 C 3.266890 4.127243 3.531091 0.000000 10 H 4.126946 5.069652 4.225333 1.074275 0.000000 11 H 3.531153 4.225717 4.070267 1.072848 1.810863 12 C 2.785568 3.554603 2.843344 1.381388 2.132706 13 H 3.292636 4.108737 2.983207 2.113213 2.437501 14 C 2.199817 2.597934 2.512555 2.416274 3.382945 15 H 2.597916 2.751888 2.646282 3.382970 4.258762 16 H 2.512580 2.646327 3.173478 2.704164 3.760157 11 12 13 14 15 11 H 0.000000 12 C 2.128415 0.000000 13 H 3.058547 1.075958 0.000000 14 C 2.704056 1.381366 2.113244 0.000000 15 H 3.760079 2.132723 2.437591 1.074274 0.000000 16 H 2.549879 2.128477 3.058626 1.072849 1.810827 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 -1.069164 1.208114 0.253318 2 1 0 -1.356931 2.129392 -0.218382 3 1 0 -0.894153 1.274948 1.309683 4 6 0 -1.439140 0.000039 -0.305172 5 1 0 -1.801817 0.000083 -1.318163 6 6 0 -1.070249 -1.208165 0.253700 7 1 0 -1.358610 -2.129367 -0.217785 8 1 0 -0.895227 -1.274946 1.310066 9 6 0 1.069173 1.208108 -0.253322 10 1 0 1.356925 2.129388 0.218385 11 1 0 0.894193 1.274939 -1.309693 12 6 0 1.439132 0.000035 0.305179 13 1 0 1.801767 0.000077 1.318185 14 6 0 1.070250 -1.208166 -0.253703 15 1 0 1.358588 -2.129374 0.217785 16 1 0 0.895254 -1.274940 -1.310076 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5607962 3.6683989 2.3317174 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 227.7634770524 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\CHAIR_TS_FROZEN1.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) = -231.615241043 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 0.011177294 -0.000006078 -0.002586023 2 1 -0.000020144 -0.000031018 -0.000005478 3 1 -0.000080307 0.000028620 0.000068174 4 6 -0.000241546 -0.000276091 0.000028711 5 1 -0.000030767 -0.000008322 -0.000020906 6 6 0.010786528 0.000273048 -0.002689998 7 1 0.000038330 0.000032448 -0.000037556 8 1 0.000017658 -0.000012617 0.000044107 9 6 -0.011177203 -0.000003660 0.002585634 10 1 0.000020516 -0.000031615 0.000004999 11 1 0.000079298 0.000028724 -0.000067658 12 6 0.000241663 -0.000277248 -0.000027704 13 1 0.000031659 -0.000008140 0.000020733 14 6 -0.010787133 0.000272145 0.002687866 15 1 -0.000037608 0.000032636 0.000037633 16 1 -0.000018239 -0.000012835 -0.000042536 ------------------------------------------------------------------- Cartesian Forces: Max 0.011177294 RMS 0.003262377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011174245 RMS 0.001679074 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071902 RMS(Int)= 0.00014018 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070248 1.208182 0.253686 2 1 0 -1.358615 2.129376 -0.217812 3 1 0 -0.895239 1.274978 1.310054 4 6 0 -1.439140 -0.000033 -0.305172 5 1 0 -1.801817 -0.000085 -1.318163 6 6 0 -1.069165 -1.208097 0.253332 7 1 0 -1.356925 -2.129384 -0.218355 8 1 0 -0.894141 -1.274916 1.309695 9 6 0 1.070257 1.208176 -0.253690 10 1 0 1.358609 2.129372 0.217815 11 1 0 0.895279 1.274969 -1.310064 12 6 0 1.439132 -0.000037 0.305179 13 1 0 1.801767 -0.000091 1.318185 14 6 0 1.069166 -1.208098 -0.253335 15 1 0 1.356904 -2.129390 0.218355 16 1 0 0.894168 -1.274910 -1.309705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074274 0.000000 3 H 1.072848 1.810825 0.000000 4 C 1.381372 2.132721 2.128482 0.000000 5 H 2.113247 2.437582 3.058626 1.075958 0.000000 6 C 2.416279 3.382969 2.704177 1.381386 2.113213 7 H 3.382950 4.258760 3.760169 2.132705 2.437503 8 H 2.704061 3.760082 2.549894 2.128414 3.058547 9 C 2.199817 2.597945 2.512555 2.785587 3.292690 10 H 2.597927 2.751923 2.646282 3.554614 4.108785 11 H 2.512582 2.646330 3.173479 2.843404 2.983313 12 C 2.785576 3.554618 2.843365 2.942274 3.624775 13 H 3.292651 4.108763 2.983238 3.624744 4.464992 14 C 3.266890 4.127241 3.531110 2.784548 3.291762 15 H 4.126948 5.069652 4.225361 3.553323 4.107596 16 H 3.531129 4.225686 4.070263 2.842310 2.982212 6 7 8 9 10 6 C 0.000000 7 H 1.074274 0.000000 8 H 1.072847 1.810862 0.000000 9 C 3.266890 4.126956 3.531116 0.000000 10 H 4.127232 5.069652 4.225667 1.074275 0.000000 11 H 3.531127 4.225384 4.070267 1.072848 1.810827 12 C 2.784538 3.553328 2.842276 1.381370 2.132721 13 H 3.291723 4.107576 2.982142 2.113246 2.437584 14 C 2.197537 2.595363 2.510399 2.416274 3.382967 15 H 2.595345 2.748742 2.643549 3.382948 4.258762 16 H 2.510423 2.643594 3.171641 2.704051 3.760074 11 12 13 14 15 11 H 0.000000 12 C 2.128480 0.000000 13 H 3.058626 1.075958 0.000000 14 C 2.704170 1.381385 2.113211 0.000000 15 H 3.760162 2.132708 2.437508 1.074274 0.000000 16 H 2.549879 2.128412 3.058546 1.072849 1.810864 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 -1.070248 1.208172 0.253686 2 1 0 -1.358616 2.129365 -0.217812 3 1 0 -0.895239 1.274968 1.310054 4 6 0 -1.439140 -0.000043 -0.305172 5 1 0 -1.801817 -0.000095 -1.318163 6 6 0 -1.069165 -1.208107 0.253332 7 1 0 -1.356925 -2.129394 -0.218355 8 1 0 -0.894141 -1.274926 1.309695 9 6 0 1.070257 1.208166 -0.253690 10 1 0 1.358609 2.129361 0.217815 11 1 0 0.895279 1.274959 -1.310064 12 6 0 1.439132 -0.000047 0.305179 13 1 0 1.801767 -0.000101 1.318185 14 6 0 1.069166 -1.208108 -0.253335 15 1 0 1.356904 -2.129400 0.218355 16 1 0 0.894168 -1.274920 -1.309705 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5607962 3.6683989 2.3317174 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 227.7634770817 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\CHAIR_TS_FROZEN1.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) = -231.615241033 A.U. after 8 cycles NFock= 8 Conv=0.98D-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 0.010787741 -0.000274706 -0.002689635 2 1 0.000038822 -0.000032170 -0.000037652 3 1 0.000017631 0.000012505 0.000043622 4 6 -0.000241551 0.000279575 0.000028704 5 1 -0.000030765 0.000007796 -0.000020902 6 6 0.011176072 0.000004436 -0.002586389 7 1 -0.000020639 0.000031291 -0.000005382 8 1 -0.000080278 -0.000028735 0.000068661 9 6 -0.010787648 -0.000272293 0.002689257 10 1 -0.000038456 -0.000032766 0.000037172 11 1 -0.000018633 0.000012608 -0.000043110 12 6 0.000241669 0.000278425 -0.000027698 13 1 0.000031657 0.000007979 0.000020730 14 6 -0.011176678 0.000003530 0.002584248 15 1 0.000021367 0.000031479 0.000005459 16 1 0.000079690 -0.000028955 -0.000067087 ------------------------------------------------------------------- Cartesian Forces: Max 0.011176678 RMS 0.003262384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011172360 RMS 0.001679077 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 --- -0.05000 0.00791 0.01523 0.01790 0.02376 Eigenvalues --- 0.02413 0.03565 0.04672 0.06018 0.06105 Eigenvalues --- 0.06214 0.06347 0.06736 0.07183 0.07294 Eigenvalues --- 0.07922 0.07990 0.07994 0.08307 0.08366 Eigenvalues --- 0.08960 0.09377 0.11168 0.13939 0.15174 Eigenvalues --- 0.15475 0.16912 0.22055 0.36487 0.36487 Eigenvalues --- 0.36695 0.36695 0.36695 0.36696 0.36872 Eigenvalues --- 0.36872 0.36873 0.36874 0.44537 0.48147 Eigenvalues --- 0.48851 0.48870 Eigenvectors required to have negative eigenvalues: R9 R4 A6 A18 A12 1 -0.62214 0.60969 -0.11282 -0.11282 0.11105 A25 R3 R12 R14 R6 1 0.11105 -0.09017 -0.09017 0.08975 0.08975 RFO step: Lambda0=3.824161228D-07 Lambda=-6.92962563D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.03285530 RMS(Int)= 0.00119184 Iteration 2 RMS(Cart)= 0.00158086 RMS(Int)= 0.00019098 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00019098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03008 -0.00002 0.00000 0.00053 0.00053 2.03061 R2 2.02739 0.00005 0.00000 0.00023 0.00023 2.02762 R3 2.61043 -0.00011 0.00000 0.00186 0.00187 2.61230 R4 4.15740 -0.01125 0.00000 -0.20996 -0.20996 3.94744 R5 2.03327 0.00003 0.00000 0.00019 0.00019 2.03345 R6 2.61042 -0.00011 0.00000 0.00316 0.00315 2.61358 R7 2.03008 -0.00002 0.00000 0.00054 0.00054 2.03062 R8 2.02739 0.00005 0.00000 0.00028 0.00028 2.02767 R9 4.15740 -0.01125 0.00000 -0.20437 -0.20437 3.95303 R10 2.03008 -0.00002 0.00000 0.00052 0.00052 2.03061 R11 2.02739 0.00005 0.00000 0.00023 0.00023 2.02762 R12 2.61043 -0.00011 0.00000 0.00187 0.00187 2.61230 R13 2.03327 0.00003 0.00000 0.00019 0.00019 2.03345 R14 2.61042 -0.00011 0.00000 0.00316 0.00316 2.61358 R15 2.03008 -0.00002 0.00000 0.00054 0.00054 2.03062 R16 2.02739 0.00005 0.00000 0.00028 0.00028 2.02767 A1 2.00709 0.00001 0.00000 -0.00622 -0.00650 2.00059 A2 2.09525 -0.00004 0.00000 -0.00773 -0.00797 2.08728 A3 1.73118 -0.00001 0.00000 0.00764 0.00758 1.73876 A4 2.09014 0.00003 0.00000 -0.00552 -0.00610 2.08405 A5 1.63917 -0.00002 0.00000 0.01572 0.01573 1.65491 A6 1.73855 0.00003 0.00000 0.01984 0.02007 1.75862 A7 2.06112 0.00003 0.00000 0.00290 0.00284 2.06396 A8 2.12918 -0.00007 0.00000 -0.01522 -0.01580 2.11337 A9 2.06113 0.00003 0.00000 0.00306 0.00300 2.06412 A10 2.09526 -0.00004 0.00000 -0.00747 -0.00772 2.08754 A11 2.09014 0.00003 0.00000 -0.00612 -0.00670 2.08345 A12 1.73854 0.00003 0.00000 0.01891 0.01913 1.75767 A13 2.00709 0.00001 0.00000 -0.00647 -0.00678 2.00031 A14 1.73117 -0.00001 0.00000 0.00857 0.00851 1.73968 A15 1.63917 -0.00002 0.00000 0.01708 0.01710 1.65627 A16 1.73116 -0.00001 0.00000 0.00765 0.00759 1.73875 A17 1.63920 -0.00003 0.00000 0.01571 0.01572 1.65492 A18 1.73854 0.00003 0.00000 0.01984 0.02007 1.75861 A19 2.00709 0.00001 0.00000 -0.00622 -0.00650 2.00059 A20 2.09526 -0.00004 0.00000 -0.00773 -0.00797 2.08729 A21 2.09014 0.00003 0.00000 -0.00551 -0.00609 2.08405 A22 2.06112 0.00003 0.00000 0.00290 0.00284 2.06396 A23 2.12917 -0.00007 0.00000 -0.01522 -0.01580 2.11337 A24 2.06113 0.00003 0.00000 0.00306 0.00300 2.06412 A25 1.73853 0.00003 0.00000 0.01891 0.01913 1.75766 A26 1.73115 -0.00001 0.00000 0.00858 0.00852 1.73966 A27 1.63920 -0.00003 0.00000 0.01707 0.01709 1.65629 A28 2.09527 -0.00004 0.00000 -0.00747 -0.00772 2.08755 A29 2.09014 0.00003 0.00000 -0.00612 -0.00670 2.08344 A30 2.00709 0.00001 0.00000 -0.00647 -0.00678 2.00031 D1 0.25200 -0.00001 0.00000 0.02644 0.02636 0.27836 D2 3.12026 -0.00004 0.00000 -0.01195 -0.01193 3.10833 D3 2.92693 0.00000 0.00000 -0.02230 -0.02224 2.90468 D4 -0.48799 -0.00003 0.00000 -0.06069 -0.06054 -0.54853 D5 -1.60789 -0.00001 0.00000 0.00694 0.00695 -1.60095 D6 1.26037 -0.00004 0.00000 -0.03146 -0.03135 1.22903 D7 1.03649 0.00001 0.00000 -0.00480 -0.00486 1.03163 D8 -0.99009 0.00001 0.00000 -0.00298 -0.00293 -0.99302 D9 -3.10325 -0.00002 0.00000 -0.00465 -0.00462 -3.10786 D10 -0.99009 0.00001 0.00000 -0.00298 -0.00293 -0.99302 D11 -3.01667 0.00001 0.00000 -0.00116 -0.00100 -3.01767 D12 1.15336 -0.00002 0.00000 -0.00283 -0.00269 1.15067 D13 -3.10324 -0.00002 0.00000 -0.00465 -0.00462 -3.10786 D14 1.15337 -0.00002 0.00000 -0.00283 -0.00269 1.15068 D15 -0.95979 -0.00006 0.00000 -0.00451 -0.00438 -0.96417 D16 -3.12026 0.00004 0.00000 0.01244 0.01243 -3.10783 D17 0.48798 0.00003 0.00000 0.06264 0.06248 0.55046 D18 -1.26038 0.00004 0.00000 0.03254 0.03244 -1.22794 D19 -0.25199 0.00001 0.00000 -0.02598 -0.02590 -0.27789 D20 -2.92694 0.00000 0.00000 0.02423 0.02416 -2.90278 D21 1.60788 0.00001 0.00000 -0.00587 -0.00588 1.60200 D22 0.95982 0.00005 0.00000 0.00270 0.00256 0.96238 D23 3.10328 0.00002 0.00000 0.00312 0.00308 3.10635 D24 -1.15333 0.00002 0.00000 0.00147 0.00133 -1.15200 D25 3.10328 0.00002 0.00000 0.00312 0.00308 3.10635 D26 -1.03645 -0.00001 0.00000 0.00355 0.00359 -1.03286 D27 0.99012 -0.00001 0.00000 0.00189 0.00185 0.99197 D28 -1.15333 0.00002 0.00000 0.00147 0.00133 -1.15200 D29 0.99012 -0.00001 0.00000 0.00189 0.00185 0.99197 D30 3.01670 -0.00001 0.00000 0.00024 0.00010 3.01680 D31 -1.60785 -0.00001 0.00000 0.00692 0.00694 -1.60091 D32 1.26039 -0.00004 0.00000 -0.03146 -0.03135 1.22904 D33 0.25201 -0.00001 0.00000 0.02643 0.02636 0.27837 D34 3.12026 -0.00004 0.00000 -0.01195 -0.01193 3.10832 D35 2.92694 0.00000 0.00000 -0.02230 -0.02224 2.90470 D36 -0.48800 -0.00003 0.00000 -0.06068 -0.06053 -0.54853 D37 -1.26041 0.00004 0.00000 0.03255 0.03245 -1.22796 D38 -3.12025 0.00004 0.00000 0.01244 0.01242 -3.10783 D39 0.48798 0.00003 0.00000 0.06264 0.06248 0.55046 D40 1.60784 0.00001 0.00000 -0.00586 -0.00587 1.60197 D41 -0.25201 0.00001 0.00000 -0.02597 -0.02589 -0.27790 D42 -2.92696 0.00000 0.00000 0.02423 0.02416 -2.90280 Item Value Threshold Converged? Maximum Force 0.011252 0.000450 NO RMS Force 0.001697 0.000300 NO Maximum Displacement 0.102880 0.001800 NO RMS Displacement 0.034314 0.001200 NO Predicted change in Energy=-3.485233D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015920 1.203729 0.242423 2 1 0 -1.311941 2.125319 -0.224166 3 1 0 -0.855912 1.269934 1.301327 4 6 0 -1.413131 0.000448 -0.310099 5 1 0 -1.781075 0.000990 -1.321295 6 6 0 -1.017483 -1.204203 0.242256 7 1 0 -1.314332 -2.125330 -0.224736 8 1 0 -0.859458 -1.270868 1.301454 9 6 0 1.015928 1.203724 -0.242426 10 1 0 1.311939 2.125315 0.224168 11 1 0 0.855939 1.269928 -1.301333 12 6 0 1.413126 0.000443 0.310104 13 1 0 1.781040 0.000984 1.321311 14 6 0 1.017483 -1.204205 -0.242258 15 1 0 1.314315 -2.125336 0.224735 16 1 0 0.859473 -1.270865 -1.301460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074552 0.000000 3 H 1.072969 1.807422 0.000000 4 C 1.382369 2.129014 2.125743 0.000000 5 H 2.115953 2.436504 3.056844 1.076058 0.000000 6 C 2.407932 3.374903 2.696125 1.383046 2.116661 7 H 3.374896 4.250650 3.750578 2.129784 2.437525 8 H 2.696229 3.750512 2.540805 2.126005 3.057092 9 C 2.088896 2.503726 2.427208 2.711601 3.230132 10 H 2.503714 2.661907 2.567397 3.496643 4.058072 11 H 2.427225 2.567428 3.115168 2.782589 2.926507 12 C 2.711594 3.496646 2.782565 2.893507 3.586696 13 H 3.230105 4.058058 2.926457 3.586674 4.435316 14 C 3.188697 4.063529 3.466068 2.713609 3.232451 15 H 4.063617 5.016652 4.170947 3.499138 4.061147 16 H 3.467606 4.172489 4.021530 2.786353 2.930956 6 7 8 9 10 6 C 0.000000 7 H 1.074559 0.000000 8 H 1.072994 1.807283 0.000000 9 C 3.188697 4.063622 3.467598 0.000000 10 H 4.063524 5.016652 4.172477 1.074552 0.000000 11 H 3.466078 4.170960 4.021533 1.072969 1.807422 12 C 2.713602 3.499142 2.786332 1.382368 2.129015 13 H 3.232424 4.061133 2.930909 2.115952 2.436506 14 C 2.091851 2.507217 2.431131 2.407929 3.374901 15 H 2.507205 2.666798 2.571911 3.374895 4.250652 16 H 2.431145 2.571940 3.119276 2.696223 3.750507 11 12 13 14 15 11 H 0.000000 12 C 2.125742 0.000000 13 H 3.056844 1.076058 0.000000 14 C 2.696121 1.383045 2.116659 0.000000 15 H 3.750575 2.129786 2.437528 1.074558 0.000000 16 H 2.540795 2.126004 3.057092 1.072995 1.807284 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 -1.012236 1.203735 0.257379 2 1 0 -1.315106 2.125325 -0.204794 3 1 0 -0.836629 1.269941 1.313808 4 6 0 -1.417551 0.000453 -0.289225 5 1 0 -1.800367 0.000995 -1.294885 6 6 0 -1.013799 -1.204197 0.257235 7 1 0 -1.317502 -2.125324 -0.205329 8 1 0 -0.840170 -1.270861 1.313987 9 6 0 1.012241 1.203731 -0.257382 10 1 0 1.315100 2.125323 0.204796 11 1 0 0.836653 1.269935 -1.313814 12 6 0 1.417546 0.000451 0.289230 13 1 0 1.800332 0.000992 1.294901 14 6 0 1.013800 -1.204197 -0.257237 15 1 0 1.317488 -2.125328 0.205328 16 1 0 0.840187 -1.270857 -1.313993 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5956302 3.9016160 2.4279857 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 230.6006731868 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\jx1011\Desktop\CHAIR_TS_FROZEN1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000000 -0.006623 0.000000 Ang= -0.76 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) = -231.618532015 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006510802 0.001937621 -0.000831130 2 1 -0.000500649 0.000442580 0.000261085 3 1 -0.001073859 0.000294725 0.000479758 4 6 -0.002958055 -0.000690622 -0.000767426 5 1 0.000109135 -0.000027330 0.000096416 6 6 0.006233369 -0.001261299 -0.001173567 7 1 -0.000446882 -0.000407927 0.000192253 8 1 -0.000847672 -0.000287762 0.000430873 9 6 -0.006511055 0.001938657 0.000830942 10 1 0.000501146 0.000442385 -0.000261224 11 1 0.001073215 0.000294723 -0.000479484 12 6 0.002958101 -0.000691069 0.000767668 13 1 -0.000108382 -0.000027254 -0.000096446 14 6 -0.006233924 -0.001261728 0.001172713 15 1 0.000447483 -0.000407861 -0.000192154 16 1 0.000847227 -0.000287839 -0.000430278 ------------------------------------------------------------------- Cartesian Forces: Max 0.006511055 RMS 0.002060316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003696244 RMS 0.000825705 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 --- -0.04983 0.00816 0.01446 0.01860 0.02388 Eigenvalues --- 0.02437 0.03562 0.04607 0.06028 0.06151 Eigenvalues --- 0.06265 0.06331 0.06898 0.07166 0.07305 Eigenvalues --- 0.07843 0.07998 0.08007 0.08429 0.08449 Eigenvalues --- 0.09091 0.09403 0.11326 0.14188 0.14968 Eigenvalues --- 0.15309 0.16923 0.22067 0.36487 0.36487 Eigenvalues --- 0.36695 0.36695 0.36695 0.36699 0.36872 Eigenvalues --- 0.36872 0.36874 0.36874 0.44406 0.47999 Eigenvalues --- 0.48851 0.48998 Eigenvectors required to have negative eigenvalues: R9 R4 A6 A18 A12 1 0.62178 -0.61153 0.11258 0.11258 -0.11050 A25 R3 R12 R14 R6 1 -0.11050 0.09040 0.09040 -0.08975 -0.08975 RFO step: Lambda0=5.495111519D-09 Lambda=-1.61514162D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01994555 RMS(Int)= 0.00037052 Iteration 2 RMS(Cart)= 0.00026853 RMS(Int)= 0.00026477 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00026477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03061 0.00040 0.00000 0.00240 0.00240 2.03301 R2 2.02762 0.00033 0.00000 0.00167 0.00167 2.02929 R3 2.61230 0.00295 0.00000 0.01198 0.01198 2.62428 R4 3.94744 -0.00344 0.00000 -0.14507 -0.14507 3.80238 R5 2.03345 -0.00013 0.00000 -0.00056 -0.00056 2.03290 R6 2.61358 0.00217 0.00000 0.01086 0.01087 2.62444 R7 2.03062 0.00039 0.00000 0.00235 0.00235 2.03297 R8 2.02767 0.00032 0.00000 0.00167 0.00167 2.02934 R9 3.95303 -0.00370 0.00000 -0.14727 -0.14726 3.80576 R10 2.03061 0.00040 0.00000 0.00240 0.00240 2.03301 R11 2.02762 0.00033 0.00000 0.00167 0.00167 2.02929 R12 2.61230 0.00295 0.00000 0.01198 0.01198 2.62428 R13 2.03345 -0.00013 0.00000 -0.00056 -0.00056 2.03290 R14 2.61358 0.00217 0.00000 0.01086 0.01087 2.62444 R15 2.03062 0.00039 0.00000 0.00235 0.00235 2.03297 R16 2.02767 0.00032 0.00000 0.00167 0.00167 2.02934 A1 2.00059 -0.00027 0.00000 -0.01294 -0.01351 1.98709 A2 2.08728 0.00010 0.00000 -0.00633 -0.00674 2.08055 A3 1.73876 0.00025 0.00000 0.01266 0.01263 1.75139 A4 2.08405 -0.00026 0.00000 -0.00919 -0.01002 2.07403 A5 1.65491 0.00068 0.00000 0.02521 0.02528 1.68019 A6 1.75862 -0.00005 0.00000 0.01949 0.01961 1.77823 A7 2.06396 -0.00008 0.00000 -0.00133 -0.00142 2.06254 A8 2.11337 0.00016 0.00000 -0.00832 -0.00900 2.10437 A9 2.06412 -0.00014 0.00000 -0.00191 -0.00198 2.06214 A10 2.08754 0.00003 0.00000 -0.00685 -0.00724 2.08030 A11 2.08345 -0.00018 0.00000 -0.00860 -0.00940 2.07405 A12 1.75767 0.00011 0.00000 0.01988 0.02001 1.77768 A13 2.00031 -0.00022 0.00000 -0.01239 -0.01292 1.98739 A14 1.73968 0.00019 0.00000 0.01211 0.01209 1.75177 A15 1.65627 0.00045 0.00000 0.02396 0.02402 1.68029 A16 1.73875 0.00025 0.00000 0.01267 0.01264 1.75139 A17 1.65492 0.00068 0.00000 0.02519 0.02526 1.68019 A18 1.75861 -0.00005 0.00000 0.01950 0.01961 1.77823 A19 2.00059 -0.00027 0.00000 -0.01294 -0.01351 1.98709 A20 2.08729 0.00010 0.00000 -0.00633 -0.00674 2.08055 A21 2.08405 -0.00026 0.00000 -0.00919 -0.01002 2.07403 A22 2.06396 -0.00008 0.00000 -0.00133 -0.00142 2.06254 A23 2.11337 0.00016 0.00000 -0.00832 -0.00900 2.10437 A24 2.06412 -0.00014 0.00000 -0.00191 -0.00198 2.06214 A25 1.75766 0.00011 0.00000 0.01989 0.02001 1.77767 A26 1.73966 0.00020 0.00000 0.01212 0.01210 1.75176 A27 1.65629 0.00045 0.00000 0.02395 0.02401 1.68029 A28 2.08755 0.00002 0.00000 -0.00685 -0.00725 2.08030 A29 2.08344 -0.00018 0.00000 -0.00860 -0.00940 2.07405 A30 2.00031 -0.00022 0.00000 -0.01239 -0.01292 1.98739 D1 0.27836 0.00046 0.00000 0.03289 0.03275 0.31111 D2 3.10833 0.00021 0.00000 -0.00938 -0.00945 3.09888 D3 2.90468 -0.00055 0.00000 -0.03195 -0.03178 2.87291 D4 -0.54853 -0.00080 0.00000 -0.07423 -0.07398 -0.62251 D5 -1.60095 0.00015 0.00000 0.00716 0.00714 -1.59381 D6 1.22903 -0.00011 0.00000 -0.03511 -0.03506 1.19396 D7 1.03163 -0.00011 0.00000 -0.00181 -0.00183 1.02980 D8 -0.99302 -0.00003 0.00000 0.00349 0.00356 -0.98946 D9 -3.10786 0.00006 0.00000 0.00200 0.00204 -3.10582 D10 -0.99302 -0.00003 0.00000 0.00349 0.00356 -0.98946 D11 -3.01767 0.00004 0.00000 0.00878 0.00895 -3.00872 D12 1.15067 0.00014 0.00000 0.00730 0.00743 1.15810 D13 -3.10786 0.00006 0.00000 0.00200 0.00204 -3.10582 D14 1.15068 0.00014 0.00000 0.00729 0.00743 1.15810 D15 -0.96417 0.00024 0.00000 0.00581 0.00591 -0.95826 D16 -3.10783 -0.00017 0.00000 0.00950 0.00956 -3.09827 D17 0.55046 0.00070 0.00000 0.07267 0.07243 0.62290 D18 -1.22794 0.00015 0.00000 0.03463 0.03458 -1.19337 D19 -0.27789 -0.00041 0.00000 -0.03267 -0.03253 -0.31042 D20 -2.90278 0.00046 0.00000 0.03049 0.03034 -2.87244 D21 1.60200 -0.00009 0.00000 -0.00755 -0.00751 1.59448 D22 0.96238 -0.00015 0.00000 -0.00477 -0.00487 0.95751 D23 3.10635 -0.00002 0.00000 -0.00157 -0.00160 3.10475 D24 -1.15200 -0.00011 0.00000 -0.00663 -0.00676 -1.15876 D25 3.10635 -0.00002 0.00000 -0.00157 -0.00161 3.10475 D26 -1.03286 0.00011 0.00000 0.00163 0.00166 -1.03120 D27 0.99197 0.00002 0.00000 -0.00343 -0.00350 0.98847 D28 -1.15200 -0.00011 0.00000 -0.00663 -0.00676 -1.15876 D29 0.99197 0.00002 0.00000 -0.00343 -0.00350 0.98847 D30 3.01680 -0.00007 0.00000 -0.00848 -0.00865 3.00815 D31 -1.60091 0.00015 0.00000 0.00714 0.00711 -1.59380 D32 1.22904 -0.00011 0.00000 -0.03512 -0.03508 1.19396 D33 0.27837 0.00046 0.00000 0.03289 0.03274 0.31111 D34 3.10832 0.00021 0.00000 -0.00938 -0.00945 3.09888 D35 2.90470 -0.00055 0.00000 -0.03196 -0.03179 2.87291 D36 -0.54853 -0.00080 0.00000 -0.07422 -0.07398 -0.62251 D37 -1.22796 0.00016 0.00000 0.03464 0.03459 -1.19337 D38 -3.10783 -0.00017 0.00000 0.00950 0.00956 -3.09827 D39 0.55046 0.00070 0.00000 0.07267 0.07243 0.62289 D40 1.60197 -0.00009 0.00000 -0.00753 -0.00749 1.59448 D41 -0.27790 -0.00041 0.00000 -0.03267 -0.03252 -0.31042 D42 -2.90280 0.00046 0.00000 0.03050 0.03035 -2.87245 Item Value Threshold Converged? Maximum Force 0.003696 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.072007 0.001800 NO RMS Displacement 0.019918 0.001200 NO Predicted change in Energy=-8.723117D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978445 1.206075 0.234110 2 1 0 -1.287650 2.127183 -0.227788 3 1 0 -0.844619 1.276940 1.297232 4 6 0 -1.402377 0.000159 -0.308620 5 1 0 -1.773487 0.000123 -1.318343 6 6 0 -0.979382 -1.206210 0.234060 7 1 0 -1.288988 -2.126869 -0.228412 8 1 0 -0.845950 -1.277381 1.297238 9 6 0 0.978450 1.206071 -0.234110 10 1 0 1.287654 2.127179 0.227789 11 1 0 0.844627 1.276935 -1.297232 12 6 0 1.402376 0.000154 0.308622 13 1 0 1.773477 0.000116 1.318348 14 6 0 0.979379 -1.206213 -0.234061 15 1 0 1.288978 -2.126874 0.228411 16 1 0 0.845948 -1.277381 -1.297240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075824 0.000000 3 H 1.073852 1.801353 0.000000 4 C 1.388707 2.131649 2.126034 0.000000 5 H 2.120501 2.439208 3.055207 1.075762 0.000000 6 C 2.412286 3.379326 2.704538 1.388795 2.120329 7 H 3.379184 4.254053 3.756457 2.131558 2.438603 8 H 2.704691 3.756576 2.554322 2.126147 3.055095 9 C 2.012130 2.446159 2.381934 2.669852 3.194218 10 H 2.446156 2.615290 2.532430 3.471054 4.035527 11 H 2.381936 2.532436 3.095931 2.767044 2.912939 12 C 2.669851 3.471055 2.767041 2.871867 3.568349 13 H 3.194211 4.035523 2.912928 3.568343 4.419626 14 C 3.141877 4.031251 3.440621 2.670889 3.195181 15 H 4.031103 4.994410 4.156990 3.472184 4.036738 16 H 3.441075 4.157767 4.014207 2.768473 2.914430 6 7 8 9 10 6 C 0.000000 7 H 1.075802 0.000000 8 H 1.073879 1.801533 0.000000 9 C 3.141877 4.031104 3.441075 0.000000 10 H 4.031250 4.994410 4.157766 1.075824 0.000000 11 H 3.440621 4.156991 4.014207 1.073852 1.801354 12 C 2.670888 3.472185 2.768470 1.388707 2.131649 13 H 3.195174 4.036734 2.914419 2.120500 2.439209 14 C 2.013922 2.448086 2.383646 2.412284 3.379325 15 H 2.448083 2.618128 2.534156 3.379183 4.254054 16 H 2.383648 2.534161 3.097391 2.704689 3.756574 11 12 13 14 15 11 H 0.000000 12 C 2.126034 0.000000 13 H 3.055207 1.075762 0.000000 14 C 2.704536 1.388795 2.120329 0.000000 15 H 3.756455 2.131559 2.438604 1.075802 0.000000 16 H 2.554317 2.126147 3.055095 1.073879 1.801534 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 -0.972701 1.206069 0.256940 2 1 0 -1.292631 2.127177 -0.197597 3 1 0 -0.814036 1.276934 1.316639 4 6 0 -1.409214 0.000152 -0.275722 5 1 0 -1.803849 0.000115 -1.276485 6 6 0 -0.973635 -1.206216 0.256913 7 1 0 -1.293975 -2.126876 -0.198188 8 1 0 -0.815362 -1.277387 1.316677 9 6 0 0.972702 1.206069 -0.256941 10 1 0 1.292628 2.127177 0.197596 11 1 0 0.814039 1.276932 -1.316640 12 6 0 1.409213 0.000153 0.275723 13 1 0 1.803839 0.000115 1.276489 14 6 0 0.973636 -1.206215 -0.256913 15 1 0 1.293974 -2.126876 0.198188 16 1 0 0.815365 -1.277384 -1.316679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5923215 4.0585815 2.4802712 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 232.0610909514 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\jx1011\Desktop\CHAIR_TS_FROZEN1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 -0.004345 -0.000001 Ang= 0.50 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) = -231.619284103 A.U. after 12 cycles NFock= 12 Conv=0.23D-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 0.000460710 0.000153303 0.000618763 2 1 -0.000556678 -0.000128698 -0.000014646 3 1 -0.000488290 0.000182548 0.000380023 4 6 -0.001545417 -0.000310938 -0.000786903 5 1 0.000032508 0.000026836 -0.000144263 6 6 0.000179892 0.000171058 0.000513812 7 1 -0.000499507 0.000099235 -0.000013456 8 1 -0.000389782 -0.000193350 0.000330765 9 6 -0.000460912 0.000153593 -0.000618821 10 1 0.000556823 -0.000128732 0.000014599 11 1 0.000488275 0.000182616 -0.000379981 12 6 0.001545279 -0.000310939 0.000787191 13 1 -0.000032238 0.000026825 0.000144088 14 6 -0.000180066 0.000170814 -0.000513892 15 1 0.000499624 0.000099247 0.000013428 16 1 0.000389779 -0.000193417 -0.000330708 ------------------------------------------------------------------- Cartesian Forces: Max 0.001545417 RMS 0.000473130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001469343 RMS 0.000328349 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 --- -0.04951 0.00832 0.01438 0.01975 0.02400 Eigenvalues --- 0.02481 0.03552 0.04526 0.06022 0.06160 Eigenvalues --- 0.06218 0.06406 0.07044 0.07095 0.07285 Eigenvalues --- 0.07744 0.08007 0.08016 0.08449 0.08551 Eigenvalues --- 0.09243 0.09587 0.11507 0.14514 0.14758 Eigenvalues --- 0.15117 0.16981 0.22075 0.36487 0.36488 Eigenvalues --- 0.36695 0.36695 0.36695 0.36699 0.36872 Eigenvalues --- 0.36872 0.36874 0.36878 0.44345 0.47927 Eigenvalues --- 0.48851 0.48989 Eigenvectors required to have negative eigenvalues: R9 R4 A6 A18 A12 1 -0.62037 0.61565 -0.11237 -0.11237 0.10937 A25 R3 R12 R14 R6 1 0.10937 -0.09066 -0.09066 0.08972 0.08972 RFO step: Lambda0=2.553523695D-07 Lambda=-8.38521902D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00497286 RMS(Int)= 0.00000467 Iteration 2 RMS(Cart)= 0.00000383 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03301 0.00006 0.00000 0.00006 0.00006 2.03307 R2 2.02929 0.00033 0.00000 0.00081 0.00081 2.03010 R3 2.62428 0.00062 0.00000 0.00061 0.00060 2.62488 R4 3.80238 0.00147 0.00000 0.01782 0.01782 3.82019 R5 2.03290 0.00012 0.00000 0.00033 0.00033 2.03323 R6 2.62444 0.00032 0.00000 0.00046 0.00046 2.62490 R7 2.03297 0.00006 0.00000 0.00009 0.00009 2.03306 R8 2.02934 0.00029 0.00000 0.00073 0.00073 2.03007 R9 3.80576 0.00147 0.00000 0.01411 0.01411 3.81987 R10 2.03301 0.00006 0.00000 0.00006 0.00006 2.03307 R11 2.02929 0.00033 0.00000 0.00081 0.00081 2.03010 R12 2.62428 0.00062 0.00000 0.00061 0.00061 2.62488 R13 2.03290 0.00012 0.00000 0.00033 0.00033 2.03323 R14 2.62444 0.00032 0.00000 0.00046 0.00046 2.62490 R15 2.03297 0.00006 0.00000 0.00009 0.00009 2.03306 R16 2.02934 0.00029 0.00000 0.00073 0.00073 2.03007 A1 1.98709 -0.00003 0.00000 -0.00068 -0.00069 1.98640 A2 2.08055 -0.00038 0.00000 -0.00355 -0.00356 2.07699 A3 1.75139 0.00031 0.00000 0.00317 0.00317 1.75456 A4 2.07403 0.00006 0.00000 0.00082 0.00081 2.07484 A5 1.68019 0.00027 0.00000 0.00304 0.00304 1.68323 A6 1.77823 0.00008 0.00000 0.00019 0.00019 1.77842 A7 2.06254 0.00014 0.00000 0.00036 0.00035 2.06290 A8 2.10437 -0.00038 0.00000 -0.00169 -0.00169 2.10268 A9 2.06214 0.00020 0.00000 0.00069 0.00069 2.06283 A10 2.08030 -0.00038 0.00000 -0.00337 -0.00337 2.07692 A11 2.07405 0.00010 0.00000 0.00092 0.00092 2.07496 A12 1.77768 0.00013 0.00000 0.00083 0.00083 1.77851 A13 1.98739 -0.00003 0.00000 -0.00086 -0.00087 1.98652 A14 1.75177 0.00027 0.00000 0.00259 0.00259 1.75436 A15 1.68029 0.00017 0.00000 0.00274 0.00273 1.68303 A16 1.75139 0.00031 0.00000 0.00317 0.00317 1.75456 A17 1.68019 0.00027 0.00000 0.00304 0.00304 1.68323 A18 1.77823 0.00008 0.00000 0.00019 0.00019 1.77841 A19 1.98709 -0.00003 0.00000 -0.00068 -0.00069 1.98640 A20 2.08055 -0.00038 0.00000 -0.00355 -0.00356 2.07699 A21 2.07403 0.00006 0.00000 0.00082 0.00081 2.07484 A22 2.06254 0.00014 0.00000 0.00036 0.00035 2.06290 A23 2.10437 -0.00038 0.00000 -0.00169 -0.00169 2.10268 A24 2.06214 0.00020 0.00000 0.00069 0.00069 2.06283 A25 1.77767 0.00013 0.00000 0.00083 0.00083 1.77851 A26 1.75176 0.00027 0.00000 0.00259 0.00259 1.75435 A27 1.68029 0.00017 0.00000 0.00274 0.00273 1.68303 A28 2.08030 -0.00038 0.00000 -0.00337 -0.00337 2.07692 A29 2.07405 0.00010 0.00000 0.00092 0.00092 2.07496 A30 1.98739 -0.00003 0.00000 -0.00086 -0.00087 1.98652 D1 0.31111 0.00035 0.00000 0.00388 0.00388 0.31498 D2 3.09888 0.00025 0.00000 0.00199 0.00199 3.10087 D3 2.87291 -0.00032 0.00000 -0.00267 -0.00267 2.87024 D4 -0.62251 -0.00042 0.00000 -0.00456 -0.00456 -0.62706 D5 -1.59381 0.00008 0.00000 0.00138 0.00138 -1.59243 D6 1.19396 -0.00002 0.00000 -0.00051 -0.00051 1.19345 D7 1.02980 0.00022 0.00000 0.00407 0.00408 1.03388 D8 -0.98946 0.00012 0.00000 0.00333 0.00333 -0.98613 D9 -3.10582 -0.00005 0.00000 0.00147 0.00147 -3.10435 D10 -0.98946 0.00012 0.00000 0.00333 0.00333 -0.98613 D11 -3.00872 0.00002 0.00000 0.00259 0.00259 -3.00613 D12 1.15810 -0.00015 0.00000 0.00073 0.00073 1.15883 D13 -3.10582 -0.00005 0.00000 0.00147 0.00147 -3.10435 D14 1.15810 -0.00015 0.00000 0.00073 0.00073 1.15883 D15 -0.95826 -0.00032 0.00000 -0.00114 -0.00114 -0.95940 D16 -3.09827 -0.00021 0.00000 -0.00236 -0.00236 -3.10062 D17 0.62290 0.00038 0.00000 0.00406 0.00406 0.62696 D18 -1.19337 0.00006 0.00000 -0.00005 -0.00005 -1.19342 D19 -0.31042 -0.00032 0.00000 -0.00431 -0.00431 -0.31472 D20 -2.87244 0.00027 0.00000 0.00211 0.00211 -2.87033 D21 1.59448 -0.00005 0.00000 -0.00200 -0.00201 1.59248 D22 0.95751 0.00034 0.00000 0.00175 0.00175 0.95926 D23 3.10475 0.00008 0.00000 -0.00065 -0.00065 3.10410 D24 -1.15876 0.00015 0.00000 -0.00029 -0.00029 -1.15906 D25 3.10475 0.00008 0.00000 -0.00065 -0.00065 3.10410 D26 -1.03120 -0.00018 0.00000 -0.00304 -0.00304 -1.03424 D27 0.98847 -0.00011 0.00000 -0.00268 -0.00269 0.98579 D28 -1.15876 0.00015 0.00000 -0.00029 -0.00029 -1.15906 D29 0.98847 -0.00011 0.00000 -0.00268 -0.00268 0.98579 D30 3.00815 -0.00005 0.00000 -0.00233 -0.00233 3.00582 D31 -1.59380 0.00008 0.00000 0.00137 0.00137 -1.59243 D32 1.19396 -0.00002 0.00000 -0.00051 -0.00051 1.19345 D33 0.31111 0.00035 0.00000 0.00388 0.00387 0.31499 D34 3.09888 0.00025 0.00000 0.00200 0.00199 3.10087 D35 2.87291 -0.00032 0.00000 -0.00268 -0.00267 2.87024 D36 -0.62251 -0.00042 0.00000 -0.00456 -0.00456 -0.62706 D37 -1.19337 0.00006 0.00000 -0.00005 -0.00005 -1.19342 D38 -3.09827 -0.00021 0.00000 -0.00236 -0.00236 -3.10062 D39 0.62289 0.00038 0.00000 0.00406 0.00406 0.62695 D40 1.59448 -0.00005 0.00000 -0.00200 -0.00200 1.59248 D41 -0.31042 -0.00032 0.00000 -0.00431 -0.00430 -0.31472 D42 -2.87245 0.00027 0.00000 0.00211 0.00211 -2.87033 Item Value Threshold Converged? Maximum Force 0.001469 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.015617 0.001800 NO RMS Displacement 0.004973 0.001200 NO Predicted change in Energy=-4.182452D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982986 1.205817 0.235392 2 1 0 -1.295913 2.125352 -0.227210 3 1 0 -0.852171 1.278064 1.299228 4 6 0 -1.407520 0.000027 -0.307967 5 1 0 -1.777823 0.000019 -1.318174 6 6 0 -0.982924 -1.205792 0.235301 7 1 0 -1.295651 -2.125259 -0.227554 8 1 0 -0.851973 -1.278208 1.299095 9 6 0 0.982990 1.205813 -0.235391 10 1 0 1.295919 2.125347 0.227211 11 1 0 0.852177 1.278061 -1.299227 12 6 0 1.407518 0.000022 0.307969 13 1 0 1.777818 0.000012 1.318177 14 6 0 0.982919 -1.205795 -0.235301 15 1 0 1.295642 -2.125264 0.227553 16 1 0 0.851970 -1.278209 -1.299095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075857 0.000000 3 H 1.074281 1.801337 0.000000 4 C 1.389027 2.129784 2.127173 0.000000 5 H 2.121151 2.437105 3.056309 1.075938 0.000000 6 C 2.411609 3.377632 2.705287 1.389037 2.121115 7 H 3.377595 4.250611 3.756374 2.129747 2.436955 8 H 2.705366 3.756448 2.556272 2.127244 3.056331 9 C 2.021558 2.457441 2.393343 2.678381 3.201320 10 H 2.457440 2.631367 2.545859 3.480227 4.043900 11 H 2.393344 2.545862 3.107534 2.778884 2.924149 12 C 2.678380 3.480228 2.778882 2.881634 3.576414 13 H 3.201316 4.043898 2.924144 3.576411 4.426390 14 C 3.146778 4.036048 3.448462 2.678337 3.201296 15 H 4.035878 4.999070 4.164641 3.480047 4.043796 16 H 3.448492 4.164921 4.023669 2.778762 2.924045 6 7 8 9 10 6 C 0.000000 7 H 1.075850 0.000000 8 H 1.074267 1.801389 0.000000 9 C 3.146778 4.035878 3.448492 0.000000 10 H 4.036047 4.999070 4.164920 1.075857 0.000000 11 H 3.448463 4.164641 4.023669 1.074281 1.801337 12 C 2.678336 3.480048 2.778760 1.389027 2.129785 13 H 3.201293 4.043795 2.924040 2.121151 2.437106 14 C 2.021387 2.457104 2.392999 2.411609 3.377632 15 H 2.457102 2.630955 2.545183 3.377595 4.250612 16 H 2.393001 2.545186 3.107091 2.705365 3.756448 11 12 13 14 15 11 H 0.000000 12 C 2.127173 0.000000 13 H 3.056309 1.075938 0.000000 14 C 2.705286 1.389037 2.121115 0.000000 15 H 3.756373 2.129748 2.436956 1.075850 0.000000 16 H 2.556270 2.127243 3.056331 1.074267 1.801389 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 -0.977641 1.205805 0.256693 2 1 0 -1.300547 2.125339 -0.199000 3 1 0 -0.823743 1.278053 1.317436 4 6 0 -1.413878 0.000015 -0.277313 5 1 0 -1.806043 0.000005 -1.279236 6 6 0 -0.977577 -1.205804 0.256602 7 1 0 -1.300285 -2.125272 -0.199349 8 1 0 -0.823544 -1.278219 1.317299 9 6 0 0.977642 1.205805 -0.256694 10 1 0 1.300546 2.125339 0.199000 11 1 0 0.823745 1.278052 -1.317436 12 6 0 1.413878 0.000015 0.277314 13 1 0 1.806039 0.000005 1.279238 14 6 0 0.977577 -1.205804 -0.256602 15 1 0 1.300285 -2.125272 0.199349 16 1 0 0.823546 -1.278218 -1.317300 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5931486 4.0288387 2.4703063 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 231.7350724820 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\jx1011\Desktop\CHAIR_TS_FROZEN1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000632 0.000000 Ang= 0.07 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) = -231.619320350 A.U. after 10 cycles NFock= 10 Conv=0.54D-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 0.000049699 0.000241403 0.000143765 2 1 -0.000055293 0.000101014 -0.000016848 3 1 0.000079500 -0.000020816 -0.000032902 4 6 0.000330307 -0.000001298 -0.000260170 5 1 0.000036861 0.000003934 0.000049983 6 6 0.000074608 -0.000237427 0.000130057 7 1 -0.000071233 -0.000108534 -0.000001222 8 1 0.000052311 0.000021721 -0.000022872 9 6 -0.000049767 0.000241405 -0.000143785 10 1 0.000055375 0.000100998 0.000016857 11 1 -0.000079547 -0.000020783 0.000032907 12 6 -0.000330346 -0.000001295 0.000260245 13 1 -0.000036758 0.000003933 -0.000050044 14 6 -0.000074668 -0.000237423 -0.000130077 15 1 0.000071302 -0.000108519 0.000001232 16 1 -0.000052352 0.000021688 0.000022875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330346 RMS 0.000126319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267884 RMS 0.000090554 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 --- -0.04954 0.00823 0.01445 0.01947 0.02401 Eigenvalues --- 0.02403 0.03557 0.04525 0.06034 0.06156 Eigenvalues --- 0.06173 0.06227 0.07041 0.07113 0.07288 Eigenvalues --- 0.07734 0.07998 0.08006 0.08355 0.08554 Eigenvalues --- 0.09252 0.10451 0.11522 0.14743 0.15105 Eigenvalues --- 0.15505 0.16974 0.22075 0.36487 0.36499 Eigenvalues --- 0.36695 0.36695 0.36695 0.36708 0.36872 Eigenvalues --- 0.36872 0.36874 0.36904 0.44377 0.47933 Eigenvalues --- 0.48851 0.48912 Eigenvectors required to have negative eigenvalues: R9 R4 A6 A18 A12 1 -0.62142 0.61452 -0.11350 -0.11350 0.10809 A25 R14 R6 R3 R12 1 0.10809 0.09095 0.09095 -0.08941 -0.08941 RFO step: Lambda0=1.538142981D-10 Lambda=-4.24096721D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00085107 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00011 0.00000 0.00027 0.00027 2.03335 R2 2.03010 -0.00002 0.00000 -0.00006 -0.00006 2.03004 R3 2.62488 0.00026 0.00000 0.00053 0.00053 2.62541 R4 3.82019 -0.00026 0.00000 -0.00156 -0.00156 3.81863 R5 2.03323 -0.00006 0.00000 -0.00015 -0.00015 2.03308 R6 2.62490 0.00027 0.00000 0.00048 0.00048 2.62538 R7 2.03306 0.00011 0.00000 0.00029 0.00029 2.03335 R8 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R9 3.81987 -0.00023 0.00000 -0.00118 -0.00118 3.81869 R10 2.03307 0.00011 0.00000 0.00027 0.00027 2.03335 R11 2.03010 -0.00002 0.00000 -0.00006 -0.00006 2.03004 R12 2.62488 0.00026 0.00000 0.00053 0.00053 2.62541 R13 2.03323 -0.00006 0.00000 -0.00015 -0.00015 2.03308 R14 2.62490 0.00027 0.00000 0.00048 0.00048 2.62538 R15 2.03306 0.00011 0.00000 0.00029 0.00029 2.03335 R16 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 A1 1.98640 -0.00001 0.00000 0.00004 0.00004 1.98644 A2 2.07699 0.00006 0.00000 0.00006 0.00006 2.07705 A3 1.75456 0.00001 0.00000 0.00046 0.00046 1.75502 A4 2.07484 -0.00003 0.00000 0.00018 0.00018 2.07503 A5 1.68323 0.00001 0.00000 -0.00007 -0.00007 1.68316 A6 1.77842 -0.00008 0.00000 -0.00086 -0.00086 1.77755 A7 2.06290 -0.00006 0.00000 -0.00029 -0.00029 2.06261 A8 2.10268 0.00014 0.00000 0.00096 0.00096 2.10364 A9 2.06283 -0.00005 0.00000 -0.00024 -0.00024 2.06259 A10 2.07692 0.00006 0.00000 0.00016 0.00016 2.07709 A11 2.07496 -0.00003 0.00000 0.00007 0.00007 2.07503 A12 1.77851 -0.00008 0.00000 -0.00100 -0.00100 1.77751 A13 1.98652 -0.00001 0.00000 -0.00005 -0.00005 1.98647 A14 1.75436 0.00002 0.00000 0.00061 0.00061 1.75496 A15 1.68303 0.00003 0.00000 0.00011 0.00011 1.68314 A16 1.75456 0.00001 0.00000 0.00046 0.00046 1.75502 A17 1.68323 0.00001 0.00000 -0.00007 -0.00007 1.68316 A18 1.77841 -0.00008 0.00000 -0.00086 -0.00086 1.77755 A19 1.98640 -0.00001 0.00000 0.00004 0.00004 1.98644 A20 2.07699 0.00006 0.00000 0.00006 0.00006 2.07705 A21 2.07484 -0.00003 0.00000 0.00019 0.00018 2.07503 A22 2.06290 -0.00006 0.00000 -0.00029 -0.00029 2.06261 A23 2.10268 0.00014 0.00000 0.00096 0.00096 2.10364 A24 2.06283 -0.00005 0.00000 -0.00024 -0.00024 2.06259 A25 1.77851 -0.00008 0.00000 -0.00100 -0.00100 1.77751 A26 1.75435 0.00002 0.00000 0.00061 0.00061 1.75496 A27 1.68303 0.00003 0.00000 0.00011 0.00011 1.68314 A28 2.07692 0.00006 0.00000 0.00016 0.00016 2.07709 A29 2.07496 -0.00003 0.00000 0.00007 0.00007 2.07503 A30 1.98652 -0.00001 0.00000 -0.00005 -0.00005 1.98647 D1 0.31498 -0.00002 0.00000 0.00006 0.00006 0.31505 D2 3.10087 0.00008 0.00000 0.00136 0.00136 3.10223 D3 2.87024 0.00004 0.00000 0.00060 0.00060 2.87084 D4 -0.62706 0.00014 0.00000 0.00190 0.00190 -0.62517 D5 -1.59243 -0.00001 0.00000 0.00005 0.00005 -1.59239 D6 1.19345 0.00010 0.00000 0.00134 0.00134 1.19479 D7 1.03388 0.00000 0.00000 0.00059 0.00059 1.03446 D8 -0.98613 0.00000 0.00000 0.00047 0.00047 -0.98566 D9 -3.10435 0.00004 0.00000 0.00052 0.00052 -3.10383 D10 -0.98613 0.00000 0.00000 0.00047 0.00047 -0.98566 D11 -3.00613 0.00000 0.00000 0.00035 0.00035 -3.00578 D12 1.15883 0.00004 0.00000 0.00040 0.00040 1.15923 D13 -3.10435 0.00004 0.00000 0.00052 0.00052 -3.10383 D14 1.15883 0.00004 0.00000 0.00040 0.00040 1.15923 D15 -0.95940 0.00008 0.00000 0.00045 0.00045 -0.95895 D16 -3.10062 -0.00009 0.00000 -0.00158 -0.00158 -3.10221 D17 0.62696 -0.00012 0.00000 -0.00190 -0.00190 0.62505 D18 -1.19342 -0.00009 0.00000 -0.00144 -0.00144 -1.19486 D19 -0.31472 0.00001 0.00000 -0.00030 -0.00030 -0.31502 D20 -2.87033 -0.00002 0.00000 -0.00062 -0.00062 -2.87095 D21 1.59248 0.00001 0.00000 -0.00015 -0.00015 1.59233 D22 0.95926 -0.00009 0.00000 -0.00015 -0.00015 0.95911 D23 3.10410 -0.00004 0.00000 -0.00010 -0.00010 3.10400 D24 -1.15906 -0.00004 0.00000 0.00001 0.00001 -1.15905 D25 3.10410 -0.00004 0.00000 -0.00010 -0.00010 3.10400 D26 -1.03424 0.00001 0.00000 -0.00006 -0.00006 -1.03430 D27 0.98579 0.00001 0.00000 0.00005 0.00005 0.98584 D28 -1.15906 -0.00004 0.00000 0.00001 0.00001 -1.15905 D29 0.98579 0.00001 0.00000 0.00005 0.00005 0.98584 D30 3.00582 0.00001 0.00000 0.00016 0.00016 3.00598 D31 -1.59243 -0.00001 0.00000 0.00005 0.00005 -1.59238 D32 1.19345 0.00010 0.00000 0.00134 0.00134 1.19479 D33 0.31499 -0.00002 0.00000 0.00006 0.00006 0.31505 D34 3.10087 0.00008 0.00000 0.00136 0.00136 3.10223 D35 2.87024 0.00004 0.00000 0.00060 0.00060 2.87084 D36 -0.62706 0.00014 0.00000 0.00190 0.00190 -0.62517 D37 -1.19342 -0.00009 0.00000 -0.00144 -0.00144 -1.19486 D38 -3.10062 -0.00009 0.00000 -0.00158 -0.00158 -3.10221 D39 0.62695 -0.00012 0.00000 -0.00190 -0.00190 0.62505 D40 1.59248 0.00001 0.00000 -0.00015 -0.00015 1.59233 D41 -0.31472 0.00001 0.00000 -0.00030 -0.00030 -0.31502 D42 -2.87033 -0.00002 0.00000 -0.00061 -0.00061 -2.87095 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.003357 0.001800 NO RMS Displacement 0.000851 0.001200 YES Predicted change in Energy=-2.121492D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982544 1.206373 0.235471 2 1 0 -1.296120 2.125800 -0.227243 3 1 0 -0.851471 1.278804 1.299233 4 6 0 -1.406083 -0.000018 -0.308040 5 1 0 -1.776046 -0.000066 -1.318289 6 6 0 -0.982545 -1.206356 0.235547 7 1 0 -1.296086 -2.125833 -0.227090 8 1 0 -0.851370 -1.278684 1.299297 9 6 0 0.982547 1.206370 -0.235470 10 1 0 1.296126 2.125795 0.227245 11 1 0 0.851476 1.278801 -1.299232 12 6 0 1.406082 -0.000023 0.308041 13 1 0 1.776043 -0.000073 1.318291 14 6 0 0.982540 -1.206359 -0.235548 15 1 0 1.296077 -2.125837 0.227090 16 1 0 0.851366 -1.278686 -1.299297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 H 1.074250 1.801456 0.000000 4 C 1.389305 2.130192 2.127511 0.000000 5 H 2.121158 2.437214 3.056430 1.075861 0.000000 6 C 2.412729 3.378723 2.706404 1.389289 2.121129 7 H 3.378737 4.251632 3.757511 2.130197 2.437204 8 H 2.706371 3.757478 2.557488 2.127493 3.056411 9 C 2.020735 2.457182 2.392527 2.676974 3.199659 10 H 2.457182 2.631787 2.545335 3.479590 4.043044 11 H 2.392527 2.545336 3.106774 2.777483 2.922282 12 C 2.676974 3.479590 2.777482 2.878858 3.573638 13 H 3.199658 4.043043 2.922280 3.573637 4.423674 14 C 3.147172 4.036787 3.448940 2.676945 3.199574 15 H 4.036807 5.000233 4.165697 3.479532 4.042900 16 H 3.448805 4.165516 4.024023 2.777347 2.922075 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074244 1.801469 0.000000 9 C 3.147172 4.036807 3.448805 0.000000 10 H 4.036787 5.000233 4.165515 1.076002 0.000000 11 H 3.448940 4.165698 4.024023 1.074250 1.801456 12 C 2.676945 3.479532 2.777347 1.389305 2.130192 13 H 3.199573 4.042900 2.922073 2.121158 2.437215 14 C 2.020765 2.457161 2.392531 2.412729 3.378723 15 H 2.457161 2.631652 2.545354 3.378737 4.251633 16 H 2.392532 2.545355 3.106767 2.706370 3.757477 11 12 13 14 15 11 H 0.000000 12 C 2.127511 0.000000 13 H 3.056430 1.075861 0.000000 14 C 2.706404 1.389289 2.121129 0.000000 15 H 3.757511 2.130198 2.437204 1.076001 0.000000 16 H 2.557487 2.127493 3.056411 1.074244 1.801469 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 -0.977227 1.206373 0.256650 2 1 0 -1.300732 2.125799 -0.199181 3 1 0 -0.823197 1.278804 1.317330 4 6 0 -1.412411 -0.000019 -0.277581 5 1 0 -1.804120 -0.000068 -1.279599 6 6 0 -0.977223 -1.206357 0.256726 7 1 0 -1.300687 -2.125834 -0.199027 8 1 0 -0.823089 -1.278684 1.317392 9 6 0 0.977227 1.206373 -0.256650 10 1 0 1.300731 2.125799 0.199180 11 1 0 0.823198 1.278803 -1.317330 12 6 0 1.412411 -0.000019 0.277582 13 1 0 1.804119 -0.000068 1.279600 14 6 0 0.977223 -1.206356 -0.256726 15 1 0 1.300686 -2.125834 0.199027 16 1 0 0.823090 -1.278684 -1.317393 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895563 4.0334544 2.4711508 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 231.7445894427 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\jx1011\Desktop\CHAIR_TS_FROZEN1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000060 0.000000 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) = -231.619322319 A.U. after 9 cycles NFock= 9 Conv=0.95D-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 0.000040737 -0.000050336 -0.000010573 2 1 -0.000017852 -0.000015172 0.000003970 3 1 0.000007522 -0.000026246 -0.000006978 4 6 -0.000022402 -0.000003705 -0.000016427 5 1 0.000004297 0.000002052 -0.000000805 6 6 0.000030059 0.000054464 -0.000012869 7 1 -0.000020295 0.000015811 0.000004752 8 1 0.000006878 0.000023131 -0.000003719 9 6 -0.000040763 -0.000050327 0.000010555 10 1 0.000017892 -0.000015174 -0.000003966 11 1 -0.000007554 -0.000026230 0.000006988 12 6 0.000022407 -0.000003707 0.000016455 13 1 -0.000004268 0.000002052 0.000000787 14 6 -0.000030084 0.000054459 0.000012850 15 1 0.000020332 0.000015812 -0.000004748 16 1 -0.000006908 0.000023115 0.000003728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054464 RMS 0.000022165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075079 RMS 0.000021251 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 --- -0.04954 0.00772 0.01171 0.02155 0.02401 Eigenvalues --- 0.02495 0.03556 0.04528 0.05153 0.06036 Eigenvalues --- 0.06166 0.06230 0.07046 0.07105 0.07318 Eigenvalues --- 0.07737 0.07992 0.08000 0.08345 0.08547 Eigenvalues --- 0.09248 0.10244 0.11517 0.14752 0.15111 Eigenvalues --- 0.16475 0.16975 0.22075 0.36487 0.36497 Eigenvalues --- 0.36695 0.36695 0.36695 0.36758 0.36872 Eigenvalues --- 0.36872 0.36874 0.36898 0.44367 0.47931 Eigenvalues --- 0.48851 0.49832 Eigenvectors required to have negative eigenvalues: R9 R4 A6 A18 A12 1 -0.62303 0.61330 -0.11177 -0.11177 0.11014 A25 R14 R6 R3 R12 1 0.11014 0.09101 0.09101 -0.08945 -0.08945 RFO step: Lambda0=1.770625296D-09 Lambda=-3.44012040D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040183 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R2 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R3 2.62541 -0.00007 0.00000 -0.00018 -0.00018 2.62523 R4 3.81863 -0.00003 0.00000 -0.00029 -0.00029 3.81834 R5 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R6 2.62538 -0.00008 0.00000 -0.00015 -0.00015 2.62522 R7 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R8 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R9 3.81869 -0.00001 0.00000 -0.00050 -0.00050 3.81819 R10 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R11 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R12 2.62541 -0.00007 0.00000 -0.00018 -0.00018 2.62523 R13 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R14 2.62538 -0.00008 0.00000 -0.00015 -0.00015 2.62522 R15 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R16 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 A1 1.98644 0.00001 0.00000 0.00015 0.00015 1.98659 A2 2.07705 -0.00003 0.00000 -0.00011 -0.00011 2.07694 A3 1.75502 0.00001 0.00000 0.00027 0.00027 1.75529 A4 2.07503 0.00001 0.00000 -0.00012 -0.00012 2.07491 A5 1.68316 -0.00001 0.00000 -0.00012 -0.00012 1.68304 A6 1.77755 0.00001 0.00000 0.00000 0.00000 1.77756 A7 2.06261 0.00001 0.00000 0.00025 0.00025 2.06286 A8 2.10364 -0.00004 0.00000 -0.00051 -0.00051 2.10313 A9 2.06259 0.00002 0.00000 0.00028 0.00028 2.06286 A10 2.07709 -0.00003 0.00000 -0.00007 -0.00007 2.07701 A11 2.07503 0.00001 0.00000 -0.00017 -0.00017 2.07486 A12 1.77751 0.00001 0.00000 -0.00002 -0.00002 1.77749 A13 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 A14 1.75496 0.00002 0.00000 0.00030 0.00030 1.75527 A15 1.68314 -0.00001 0.00000 -0.00004 -0.00004 1.68310 A16 1.75502 0.00001 0.00000 0.00027 0.00027 1.75529 A17 1.68316 -0.00001 0.00000 -0.00012 -0.00012 1.68304 A18 1.77755 0.00001 0.00000 0.00000 0.00000 1.77756 A19 1.98644 0.00001 0.00000 0.00015 0.00015 1.98659 A20 2.07705 -0.00003 0.00000 -0.00011 -0.00011 2.07694 A21 2.07503 0.00001 0.00000 -0.00012 -0.00012 2.07491 A22 2.06261 0.00001 0.00000 0.00025 0.00025 2.06286 A23 2.10364 -0.00004 0.00000 -0.00051 -0.00051 2.10313 A24 2.06259 0.00002 0.00000 0.00028 0.00028 2.06286 A25 1.77751 0.00001 0.00000 -0.00002 -0.00002 1.77749 A26 1.75496 0.00002 0.00000 0.00031 0.00031 1.75527 A27 1.68314 -0.00001 0.00000 -0.00004 -0.00004 1.68310 A28 2.07709 -0.00003 0.00000 -0.00008 -0.00008 2.07701 A29 2.07503 0.00001 0.00000 -0.00017 -0.00017 2.07486 A30 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 D1 0.31505 0.00001 0.00000 0.00034 0.00034 0.31538 D2 3.10223 0.00001 0.00000 0.00047 0.00047 3.10269 D3 2.87084 0.00000 0.00000 0.00023 0.00023 2.87107 D4 -0.62517 0.00000 0.00000 0.00036 0.00036 -0.62481 D5 -1.59239 -0.00001 0.00000 0.00005 0.00005 -1.59234 D6 1.19479 -0.00001 0.00000 0.00018 0.00018 1.19497 D7 1.03446 0.00001 0.00000 -0.00039 -0.00039 1.03407 D8 -0.98566 -0.00001 0.00000 -0.00057 -0.00057 -0.98623 D9 -3.10383 -0.00001 0.00000 -0.00041 -0.00041 -3.10424 D10 -0.98566 -0.00001 0.00000 -0.00057 -0.00057 -0.98623 D11 -3.00578 -0.00002 0.00000 -0.00075 -0.00075 -3.00654 D12 1.15923 -0.00002 0.00000 -0.00059 -0.00059 1.15864 D13 -3.10383 -0.00001 0.00000 -0.00041 -0.00041 -3.10424 D14 1.15923 -0.00002 0.00000 -0.00059 -0.00059 1.15864 D15 -0.95895 -0.00003 0.00000 -0.00043 -0.00043 -0.95938 D16 -3.10221 -0.00001 0.00000 -0.00065 -0.00065 -3.10285 D17 0.62505 0.00000 0.00000 -0.00044 -0.00044 0.62462 D18 -1.19486 0.00001 0.00000 -0.00032 -0.00032 -1.19517 D19 -0.31502 -0.00001 0.00000 -0.00052 -0.00052 -0.31554 D20 -2.87095 0.00000 0.00000 -0.00031 -0.00031 -2.87126 D21 1.59233 0.00001 0.00000 -0.00019 -0.00019 1.59213 D22 0.95911 0.00003 0.00000 0.00070 0.00070 0.95981 D23 3.10400 0.00001 0.00000 0.00072 0.00072 3.10472 D24 -1.15905 0.00002 0.00000 0.00090 0.00090 -1.15816 D25 3.10400 0.00001 0.00000 0.00072 0.00072 3.10472 D26 -1.03430 -0.00001 0.00000 0.00075 0.00075 -1.03355 D27 0.98584 0.00001 0.00000 0.00092 0.00092 0.98676 D28 -1.15905 0.00002 0.00000 0.00090 0.00090 -1.15816 D29 0.98584 0.00001 0.00000 0.00092 0.00092 0.98676 D30 3.00598 0.00002 0.00000 0.00109 0.00109 3.00707 D31 -1.59238 -0.00001 0.00000 0.00005 0.00005 -1.59234 D32 1.19479 -0.00001 0.00000 0.00018 0.00018 1.19497 D33 0.31505 0.00001 0.00000 0.00033 0.00033 0.31538 D34 3.10223 0.00001 0.00000 0.00047 0.00047 3.10269 D35 2.87084 0.00000 0.00000 0.00023 0.00023 2.87107 D36 -0.62517 0.00000 0.00000 0.00036 0.00036 -0.62481 D37 -1.19486 0.00001 0.00000 -0.00032 -0.00032 -1.19517 D38 -3.10221 -0.00001 0.00000 -0.00065 -0.00065 -3.10285 D39 0.62505 0.00000 0.00000 -0.00044 -0.00044 0.62462 D40 1.59233 0.00001 0.00000 -0.00019 -0.00019 1.59213 D41 -0.31502 -0.00001 0.00000 -0.00052 -0.00052 -0.31554 D42 -2.87095 0.00000 0.00000 -0.00031 -0.00031 -2.87126 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001580 0.001800 YES RMS Displacement 0.000402 0.001200 YES Predicted change in Energy=-1.711246D-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) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,9) 2.0207 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0208 -DE/DX = 0.0 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0743 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8145 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0064 -DE/DX = 0.0 ! ! A3 A(2,1,9) 100.5552 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8903 -DE/DX = 0.0 ! ! A5 A(3,1,9) 96.4379 -DE/DX = 0.0 ! ! A6 A(4,1,9) 101.8463 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1788 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5297 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1774 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.0083 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.8905 -DE/DX = 0.0 ! ! A12 A(4,6,14) 101.8438 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8164 -DE/DX = 0.0 ! ! A14 A(7,6,14) 100.5521 -DE/DX = 0.0 ! ! A15 A(8,6,14) 96.4367 -DE/DX = 0.0 ! ! A16 A(1,9,10) 100.5552 -DE/DX = 0.0 ! ! A17 A(1,9,11) 96.4379 -DE/DX = 0.0 ! ! A18 A(1,9,12) 101.8463 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8145 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.0064 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.8903 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1788 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.5297 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1774 -DE/DX = 0.0 ! ! A25 A(6,14,12) 101.8438 -DE/DX = 0.0 ! ! A26 A(6,14,15) 100.552 -DE/DX = 0.0 ! ! A27 A(6,14,16) 96.4367 -DE/DX = 0.0 ! ! A28 A(12,14,15) 119.0083 -DE/DX = 0.0 ! ! A29 A(12,14,16) 118.8905 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8164 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 18.0508 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.7445 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 164.4869 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -35.8195 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -91.237 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 68.4566 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 59.2704 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.4742 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -177.8366 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.4741 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -172.2187 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 66.4189 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -177.8365 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 66.4189 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -54.9435 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -177.7434 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 35.813 -DE/DX = 0.0 ! ! D18 D(1,4,6,14) -68.4602 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -18.0495 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -164.4932 -DE/DX = 0.0 ! ! D21 D(5,4,6,14) 91.2337 -DE/DX = 0.0 ! ! D22 D(4,6,14,12) 54.9528 -DE/DX = 0.0 ! ! D23 D(4,6,14,15) 177.8459 -DE/DX = 0.0 ! ! D24 D(4,6,14,16) -66.4087 -DE/DX = 0.0 ! ! D25 D(7,6,14,12) 177.8459 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -59.2611 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.4843 -DE/DX = 0.0 ! ! D28 D(8,6,14,12) -66.4087 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.4843 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 172.2298 -DE/DX = 0.0 ! ! D31 D(1,9,12,13) -91.2369 -DE/DX = 0.0 ! ! D32 D(1,9,12,14) 68.4567 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 18.0509 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 177.7445 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 164.4869 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -35.8195 -DE/DX = 0.0 ! ! D37 D(9,12,14,6) -68.4603 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -177.7434 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 35.8129 -DE/DX = 0.0 ! ! D40 D(13,12,14,6) 91.2336 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -18.0495 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -164.4932 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982544 1.206373 0.235471 2 1 0 -1.296120 2.125800 -0.227243 3 1 0 -0.851471 1.278804 1.299233 4 6 0 -1.406083 -0.000018 -0.308040 5 1 0 -1.776046 -0.000066 -1.318289 6 6 0 -0.982545 -1.206356 0.235547 7 1 0 -1.296086 -2.125833 -0.227090 8 1 0 -0.851370 -1.278684 1.299297 9 6 0 0.982547 1.206370 -0.235470 10 1 0 1.296126 2.125795 0.227245 11 1 0 0.851476 1.278801 -1.299232 12 6 0 1.406082 -0.000023 0.308041 13 1 0 1.776043 -0.000073 1.318291 14 6 0 0.982540 -1.206359 -0.235548 15 1 0 1.296077 -2.125837 0.227090 16 1 0 0.851366 -1.278686 -1.299297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 H 1.074250 1.801456 0.000000 4 C 1.389305 2.130192 2.127511 0.000000 5 H 2.121158 2.437214 3.056430 1.075861 0.000000 6 C 2.412729 3.378723 2.706404 1.389289 2.121129 7 H 3.378737 4.251632 3.757511 2.130197 2.437204 8 H 2.706371 3.757478 2.557488 2.127493 3.056411 9 C 2.020735 2.457182 2.392527 2.676974 3.199659 10 H 2.457182 2.631787 2.545335 3.479590 4.043044 11 H 2.392527 2.545336 3.106774 2.777483 2.922282 12 C 2.676974 3.479590 2.777482 2.878858 3.573638 13 H 3.199658 4.043043 2.922280 3.573637 4.423674 14 C 3.147172 4.036787 3.448940 2.676945 3.199574 15 H 4.036807 5.000233 4.165697 3.479532 4.042900 16 H 3.448805 4.165516 4.024023 2.777347 2.922075 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074244 1.801469 0.000000 9 C 3.147172 4.036807 3.448805 0.000000 10 H 4.036787 5.000233 4.165515 1.076002 0.000000 11 H 3.448940 4.165698 4.024023 1.074250 1.801456 12 C 2.676945 3.479532 2.777347 1.389305 2.130192 13 H 3.199573 4.042900 2.922073 2.121158 2.437215 14 C 2.020765 2.457161 2.392531 2.412729 3.378723 15 H 2.457161 2.631652 2.545354 3.378737 4.251633 16 H 2.392532 2.545355 3.106767 2.706370 3.757477 11 12 13 14 15 11 H 0.000000 12 C 2.127511 0.000000 13 H 3.056430 1.075861 0.000000 14 C 2.706404 1.389289 2.121129 0.000000 15 H 3.757511 2.130198 2.437204 1.076001 0.000000 16 H 2.557487 2.127493 3.056411 1.074244 1.801469 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 -0.977227 1.206373 0.256650 2 1 0 -1.300732 2.125799 -0.199181 3 1 0 -0.823197 1.278804 1.317330 4 6 0 -1.412411 -0.000019 -0.277581 5 1 0 -1.804120 -0.000068 -1.279599 6 6 0 -0.977223 -1.206357 0.256726 7 1 0 -1.300687 -2.125834 -0.199027 8 1 0 -0.823089 -1.278684 1.317392 9 6 0 0.977227 1.206373 -0.256650 10 1 0 1.300731 2.125799 0.199180 11 1 0 0.823198 1.278803 -1.317330 12 6 0 1.412411 -0.000019 0.277582 13 1 0 1.804119 -0.000068 1.279600 14 6 0 0.977223 -1.206356 -0.256726 15 1 0 1.300686 -2.125834 0.199027 16 1 0 0.823090 -1.278684 -1.317393 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895563 4.0334544 2.4711508 ********************************************************************** 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 -11.17001 -11.16994 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10047 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50751 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20666 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88831 0.89376 Alpha virt. eigenvalues -- 0.93608 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12138 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62753 1.67664 Alpha virt. eigenvalues -- 1.77720 1.95815 2.00059 2.28256 2.30775 Alpha virt. eigenvalues -- 2.75349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372909 0.387630 0.397061 0.438472 -0.042396 -0.112718 2 H 0.387630 0.471788 -0.024087 -0.044487 -0.002380 0.003382 3 H 0.397061 -0.024087 0.474375 -0.049697 0.002274 0.000558 4 C 0.438472 -0.044487 -0.049697 5.303578 0.407692 0.438495 5 H -0.042396 -0.002380 0.002274 0.407692 0.468774 -0.042400 6 C -0.112718 0.003382 0.000558 0.438495 -0.042400 5.372934 7 H 0.003382 -0.000062 -0.000042 -0.044485 -0.002379 0.387631 8 H 0.000558 -0.000042 0.001850 -0.049699 0.002274 0.397063 9 C 0.093362 -0.010548 -0.020978 -0.055770 0.000219 -0.018447 10 H -0.010548 -0.000291 -0.000563 0.001084 -0.000016 0.000187 11 H -0.020978 -0.000563 0.000957 -0.006374 0.000397 0.000460 12 C -0.055771 0.001084 -0.006375 -0.052703 0.000010 -0.055773 13 H 0.000219 -0.000016 0.000397 0.000010 0.000004 0.000218 14 C -0.018447 0.000187 0.000460 -0.055773 0.000218 0.093316 15 H 0.000187 0.000000 -0.000011 0.001084 -0.000016 -0.010547 16 H 0.000460 -0.000011 -0.000005 -0.006376 0.000397 -0.020976 7 8 9 10 11 12 1 C 0.003382 0.000558 0.093362 -0.010548 -0.020978 -0.055771 2 H -0.000062 -0.000042 -0.010548 -0.000291 -0.000563 0.001084 3 H -0.000042 0.001850 -0.020978 -0.000563 0.000957 -0.006375 4 C -0.044485 -0.049699 -0.055770 0.001084 -0.006374 -0.052703 5 H -0.002379 0.002274 0.000219 -0.000016 0.000397 0.000010 6 C 0.387631 0.397063 -0.018447 0.000187 0.000460 -0.055773 7 H 0.471777 -0.024084 0.000187 0.000000 -0.000011 0.001084 8 H -0.024084 0.474369 0.000460 -0.000011 -0.000005 -0.006377 9 C 0.000187 0.000460 5.372909 0.387630 0.397061 0.438472 10 H 0.000000 -0.000011 0.387630 0.471788 -0.024087 -0.044487 11 H -0.000011 -0.000005 0.397061 -0.024087 0.474375 -0.049697 12 C 0.001084 -0.006377 0.438472 -0.044487 -0.049697 5.303578 13 H -0.000016 0.000397 -0.042396 -0.002380 0.002274 0.407692 14 C -0.010547 -0.020976 -0.112718 0.003382 0.000558 0.438496 15 H -0.000291 -0.000563 0.003382 -0.000062 -0.000042 -0.044485 16 H -0.000563 0.000957 0.000558 -0.000042 0.001850 -0.049699 13 14 15 16 1 C 0.000219 -0.018447 0.000187 0.000460 2 H -0.000016 0.000187 0.000000 -0.000011 3 H 0.000397 0.000460 -0.000011 -0.000005 4 C 0.000010 -0.055773 0.001084 -0.006376 5 H 0.000004 0.000218 -0.000016 0.000397 6 C 0.000218 0.093316 -0.010547 -0.020976 7 H -0.000016 -0.010547 -0.000291 -0.000563 8 H 0.000397 -0.020976 -0.000563 0.000957 9 C -0.042396 -0.112718 0.003382 0.000558 10 H -0.002380 0.003382 -0.000062 -0.000042 11 H 0.002274 0.000558 -0.000042 0.001850 12 C 0.407692 0.438496 -0.044485 -0.049699 13 H 0.468774 -0.042400 -0.002379 0.002274 14 C -0.042400 5.372934 0.387631 0.397063 15 H -0.002379 0.387631 0.471777 -0.024084 16 H 0.002274 0.397063 -0.024084 0.474369 Mulliken charges: 1 1 C -0.433382 2 H 0.218415 3 H 0.223824 4 C -0.225050 5 H 0.207327 6 C -0.433383 7 H 0.218421 8 H 0.223827 9 C -0.433382 10 H 0.218415 11 H 0.223824 12 C -0.225050 13 H 0.207327 14 C -0.433383 15 H 0.218421 16 H 0.223827 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008857 4 C -0.017723 6 C 0.008865 9 C 0.008857 12 C -0.017723 14 C 0.008865 Electronic spatial extent (au): = 569.9686 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3774 YY= -35.6386 ZZ= -36.8761 XY= 0.0000 XZ= 2.0242 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4134 YY= 3.3254 ZZ= 2.0880 XY= 0.0000 XZ= 2.0242 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0012 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0003 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6998 YYYY= -308.3070 ZZZZ= -86.4891 XXXY= 0.0000 XXXZ= 13.2313 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6494 ZZZY= 0.0000 XXYY= -111.5110 XXZZ= -73.4669 YYZZ= -68.8260 XXYZ= 0.0000 YYXZ= 4.0257 ZZXY= 0.0000 N-N= 2.317445894427D+02 E-N=-1.001829145267D+03 KE= 2.312256873133D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RHF|3-21G|C6H10|JX1011|28-Nov-2013| 0||# opt=(ts,modredundant) freq rhf/3-21g geom=connectivity||Title Car d Required||0,1|C,-0.9825436897,1.2063731104,0.2354713566|H,-1.2961204 259,2.1257998191,-0.2272434989|H,-0.8514714506,1.2788035767,1.29923255 07|C,-1.4060829269,-0.000017564,-0.3080398301|H,-1.7760460926,-0.00006 57268,-1.3182891651|C,-0.9825452841,-1.2063561024,0.2355474631|H,-1.29 60861412,-2.1258325162,-0.2270902446|H,-0.8513701989,-1.2786843013,1.2 992967865|C,0.9825471627,1.2063696818,-0.2354703664|H,1.2961263826,2.1 257952986,0.2272449156|H,0.8514760124,1.2788006871,-1.2992316716|C,1.4 060817953,-0.0000226136,0.3080407582|H,1.7760434867,-0.000072507,1.318 2906482|C,0.9825403194,-1.2063593458,-0.2355475104|H,1.2960772658,-2.1 258372567,0.2270898123|H,0.851365785,-1.27868624,-1.299297004||Version =EM64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD=9.520e-009|RMSF=2.217 e-005|Dipole=-0.0000002,-0.0000519,0.|Quadrupole=-4.0871396,2.4723723, 1.6147673,0.0000111,1.3830505,-0.0000022|PG=C01 [X(C6H10)]||@ NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 15:45:00 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\jx1011\Desktop\CHAIR_TS_FROZEN1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9825436897,1.2063731104,0.2354713566 H,0,-1.2961204259,2.1257998191,-0.2272434989 H,0,-0.8514714506,1.2788035767,1.2992325507 C,0,-1.4060829269,-0.000017564,-0.3080398301 H,0,-1.7760460926,-0.0000657268,-1.3182891651 C,0,-0.9825452841,-1.2063561024,0.2355474631 H,0,-1.2960861412,-2.1258325162,-0.2270902446 H,0,-0.8513701989,-1.2786843013,1.2992967865 C,0,0.9825471627,1.2063696818,-0.2354703664 H,0,1.2961263826,2.1257952986,0.2272449156 H,0,0.8514760124,1.2788006871,-1.2992316716 C,0,1.4060817953,-0.0000226136,0.3080407582 H,0,1.7760434867,-0.000072507,1.3182906482 C,0,0.9825403194,-1.2063593458,-0.2355475104 H,0,1.2960772658,-2.1258372567,0.2270898123 H,0,0.851365785,-1.27868624,-1.299297004 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) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0207 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0208 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8145 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0064 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 100.5552 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8903 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 96.4379 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 101.8463 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.1788 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.5297 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1774 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 119.0083 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 118.8905 calculate D2E/DX2 analytically ! ! A12 A(4,6,14) 101.8438 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8164 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 100.5521 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 96.4367 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 100.5552 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 96.4379 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 101.8463 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8145 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 119.0064 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.8903 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.1788 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 120.5297 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1774 calculate D2E/DX2 analytically ! ! A25 A(6,14,12) 101.8438 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 100.552 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 96.4367 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 119.0083 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 118.8905 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8164 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 18.0508 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 177.7445 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 164.4869 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -35.8195 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) -91.237 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) 68.4566 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 59.2704 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -56.4742 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -177.8366 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) -56.4741 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -172.2187 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) 66.4189 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) -177.8365 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) 66.4189 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) -54.9435 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -177.7434 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 35.813 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,14) -68.4602 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -18.0495 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -164.4932 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,14) 91.2337 calculate D2E/DX2 analytically ! ! D22 D(4,6,14,12) 54.9528 calculate D2E/DX2 analytically ! ! D23 D(4,6,14,15) 177.8459 calculate D2E/DX2 analytically ! ! D24 D(4,6,14,16) -66.4087 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,12) 177.8459 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -59.2611 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.4843 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,12) -66.4087 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.4843 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 172.2298 calculate D2E/DX2 analytically ! ! D31 D(1,9,12,13) -91.2369 calculate D2E/DX2 analytically ! ! D32 D(1,9,12,14) 68.4567 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 18.0509 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 177.7445 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 164.4869 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -35.8195 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,6) -68.4603 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) -177.7434 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 35.8129 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,6) 91.2336 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -18.0495 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -164.4932 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 -0.982544 1.206373 0.235471 2 1 0 -1.296120 2.125800 -0.227243 3 1 0 -0.851471 1.278804 1.299233 4 6 0 -1.406083 -0.000018 -0.308040 5 1 0 -1.776046 -0.000066 -1.318289 6 6 0 -0.982545 -1.206356 0.235547 7 1 0 -1.296086 -2.125833 -0.227090 8 1 0 -0.851370 -1.278684 1.299297 9 6 0 0.982547 1.206370 -0.235470 10 1 0 1.296126 2.125795 0.227245 11 1 0 0.851476 1.278801 -1.299232 12 6 0 1.406082 -0.000023 0.308041 13 1 0 1.776043 -0.000073 1.318291 14 6 0 0.982540 -1.206359 -0.235548 15 1 0 1.296077 -2.125837 0.227090 16 1 0 0.851366 -1.278686 -1.299297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 H 1.074250 1.801456 0.000000 4 C 1.389305 2.130192 2.127511 0.000000 5 H 2.121158 2.437214 3.056430 1.075861 0.000000 6 C 2.412729 3.378723 2.706404 1.389289 2.121129 7 H 3.378737 4.251632 3.757511 2.130197 2.437204 8 H 2.706371 3.757478 2.557488 2.127493 3.056411 9 C 2.020735 2.457182 2.392527 2.676974 3.199659 10 H 2.457182 2.631787 2.545335 3.479590 4.043044 11 H 2.392527 2.545336 3.106774 2.777483 2.922282 12 C 2.676974 3.479590 2.777482 2.878858 3.573638 13 H 3.199658 4.043043 2.922280 3.573637 4.423674 14 C 3.147172 4.036787 3.448940 2.676945 3.199574 15 H 4.036807 5.000233 4.165697 3.479532 4.042900 16 H 3.448805 4.165516 4.024023 2.777347 2.922075 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074244 1.801469 0.000000 9 C 3.147172 4.036807 3.448805 0.000000 10 H 4.036787 5.000233 4.165515 1.076002 0.000000 11 H 3.448940 4.165698 4.024023 1.074250 1.801456 12 C 2.676945 3.479532 2.777347 1.389305 2.130192 13 H 3.199573 4.042900 2.922073 2.121158 2.437215 14 C 2.020765 2.457161 2.392531 2.412729 3.378723 15 H 2.457161 2.631652 2.545354 3.378737 4.251633 16 H 2.392532 2.545355 3.106767 2.706370 3.757477 11 12 13 14 15 11 H 0.000000 12 C 2.127511 0.000000 13 H 3.056430 1.075861 0.000000 14 C 2.706404 1.389289 2.121129 0.000000 15 H 3.757511 2.130198 2.437204 1.076001 0.000000 16 H 2.557487 2.127493 3.056411 1.074244 1.801469 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 -0.977227 1.206373 0.256650 2 1 0 -1.300732 2.125799 -0.199181 3 1 0 -0.823197 1.278804 1.317330 4 6 0 -1.412411 -0.000019 -0.277581 5 1 0 -1.804120 -0.000068 -1.279599 6 6 0 -0.977223 -1.206357 0.256726 7 1 0 -1.300687 -2.125834 -0.199027 8 1 0 -0.823089 -1.278684 1.317392 9 6 0 0.977227 1.206373 -0.256650 10 1 0 1.300731 2.125799 0.199180 11 1 0 0.823198 1.278803 -1.317330 12 6 0 1.412411 -0.000019 0.277582 13 1 0 1.804119 -0.000068 1.279600 14 6 0 0.977223 -1.206356 -0.256726 15 1 0 1.300686 -2.125834 0.199027 16 1 0 0.823090 -1.278684 -1.317393 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895563 4.0334544 2.4711508 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 231.7445894427 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\jx1011\Desktop\CHAIR_TS_FROZEN1.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) = -231.619322319 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -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= 5.15D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.77D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.11D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 9.04D-12 8.22D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.31D-12 3.21D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.79D-14 7.90D-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= 1.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 8.36D-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 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-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= 5.55D-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 -11.17001 -11.16994 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10047 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50751 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20666 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88831 0.89376 Alpha virt. eigenvalues -- 0.93608 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12138 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62753 1.67664 Alpha virt. eigenvalues -- 1.77720 1.95815 2.00059 2.28256 2.30775 Alpha virt. eigenvalues -- 2.75349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372909 0.387630 0.397061 0.438472 -0.042396 -0.112718 2 H 0.387630 0.471788 -0.024087 -0.044487 -0.002380 0.003382 3 H 0.397061 -0.024087 0.474375 -0.049697 0.002274 0.000558 4 C 0.438472 -0.044487 -0.049697 5.303578 0.407692 0.438496 5 H -0.042396 -0.002380 0.002274 0.407692 0.468774 -0.042400 6 C -0.112718 0.003382 0.000558 0.438496 -0.042400 5.372934 7 H 0.003382 -0.000062 -0.000042 -0.044485 -0.002379 0.387631 8 H 0.000558 -0.000042 0.001850 -0.049699 0.002274 0.397063 9 C 0.093362 -0.010548 -0.020978 -0.055770 0.000219 -0.018447 10 H -0.010548 -0.000291 -0.000563 0.001084 -0.000016 0.000187 11 H -0.020978 -0.000563 0.000957 -0.006374 0.000397 0.000460 12 C -0.055771 0.001084 -0.006375 -0.052703 0.000010 -0.055773 13 H 0.000219 -0.000016 0.000397 0.000010 0.000004 0.000218 14 C -0.018447 0.000187 0.000460 -0.055773 0.000218 0.093316 15 H 0.000187 0.000000 -0.000011 0.001084 -0.000016 -0.010547 16 H 0.000460 -0.000011 -0.000005 -0.006376 0.000397 -0.020976 7 8 9 10 11 12 1 C 0.003382 0.000558 0.093362 -0.010548 -0.020978 -0.055771 2 H -0.000062 -0.000042 -0.010548 -0.000291 -0.000563 0.001084 3 H -0.000042 0.001850 -0.020978 -0.000563 0.000957 -0.006375 4 C -0.044485 -0.049699 -0.055770 0.001084 -0.006374 -0.052703 5 H -0.002379 0.002274 0.000219 -0.000016 0.000397 0.000010 6 C 0.387631 0.397063 -0.018447 0.000187 0.000460 -0.055773 7 H 0.471777 -0.024084 0.000187 0.000000 -0.000011 0.001084 8 H -0.024084 0.474369 0.000460 -0.000011 -0.000005 -0.006377 9 C 0.000187 0.000460 5.372909 0.387630 0.397061 0.438472 10 H 0.000000 -0.000011 0.387630 0.471788 -0.024087 -0.044487 11 H -0.000011 -0.000005 0.397061 -0.024087 0.474375 -0.049697 12 C 0.001084 -0.006377 0.438472 -0.044487 -0.049697 5.303578 13 H -0.000016 0.000397 -0.042396 -0.002380 0.002274 0.407692 14 C -0.010547 -0.020976 -0.112718 0.003382 0.000558 0.438496 15 H -0.000291 -0.000563 0.003382 -0.000062 -0.000042 -0.044485 16 H -0.000563 0.000957 0.000558 -0.000042 0.001850 -0.049699 13 14 15 16 1 C 0.000219 -0.018447 0.000187 0.000460 2 H -0.000016 0.000187 0.000000 -0.000011 3 H 0.000397 0.000460 -0.000011 -0.000005 4 C 0.000010 -0.055773 0.001084 -0.006376 5 H 0.000004 0.000218 -0.000016 0.000397 6 C 0.000218 0.093316 -0.010547 -0.020976 7 H -0.000016 -0.010547 -0.000291 -0.000563 8 H 0.000397 -0.020976 -0.000563 0.000957 9 C -0.042396 -0.112718 0.003382 0.000558 10 H -0.002380 0.003382 -0.000062 -0.000042 11 H 0.002274 0.000558 -0.000042 0.001850 12 C 0.407692 0.438496 -0.044485 -0.049699 13 H 0.468774 -0.042400 -0.002379 0.002274 14 C -0.042400 5.372934 0.387631 0.397063 15 H -0.002379 0.387631 0.471777 -0.024084 16 H 0.002274 0.397063 -0.024084 0.474369 Mulliken charges: 1 1 C -0.433382 2 H 0.218415 3 H 0.223824 4 C -0.225050 5 H 0.207327 6 C -0.433383 7 H 0.218421 8 H 0.223827 9 C -0.433382 10 H 0.218415 11 H 0.223824 12 C -0.225050 13 H 0.207327 14 C -0.433383 15 H 0.218421 16 H 0.223827 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008857 4 C -0.017723 6 C 0.008865 9 C 0.008857 12 C -0.017723 14 C 0.008865 APT charges: 1 1 C 0.084236 2 H 0.017985 3 H -0.009715 4 C -0.212413 5 H 0.027391 6 C 0.084223 7 H 0.018002 8 H -0.009709 9 C 0.084236 10 H 0.017985 11 H -0.009715 12 C -0.212413 13 H 0.027391 14 C 0.084223 15 H 0.018002 16 H -0.009709 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092506 4 C -0.185022 6 C 0.092516 9 C 0.092506 12 C -0.185023 14 C 0.092516 Electronic spatial extent (au): = 569.9686 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3774 YY= -35.6386 ZZ= -36.8761 XY= 0.0000 XZ= 2.0242 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4134 YY= 3.3254 ZZ= 2.0880 XY= 0.0000 XZ= 2.0242 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0012 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0003 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6998 YYYY= -308.3070 ZZZZ= -86.4891 XXXY= 0.0000 XXXZ= 13.2313 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6494 ZZZY= 0.0000 XXYY= -111.5110 XXZZ= -73.4669 YYZZ= -68.8260 XXYZ= 0.0000 YYXZ= 4.0257 ZZXY= 0.0000 N-N= 2.317445894427D+02 E-N=-1.001829145296D+03 KE= 2.312256873163D+02 Exact polarizability: 64.156 0.000 70.959 5.794 0.000 49.769 Approx polarizability: 63.856 0.000 69.212 7.389 0.000 45.879 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 --- -817.8865 0.0004 0.0007 0.0007 2.3032 5.8263 Low frequencies --- 8.4242 209.6369 395.8766 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0393683 2.5533408 0.4529805 Diagonal vibrational hyperpolarizability: -0.0000462 0.0072206 -0.0000151 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 -- -817.8865 209.6369 395.8766 Red. masses -- 9.8847 2.2192 6.7692 Frc consts -- 3.8958 0.0575 0.6250 IR Inten -- 5.8301 1.5757 0.0000 Raman Activ -- 0.0000 0.0000 16.9699 Depolar (P) -- 0.2432 0.3320 0.3828 Depolar (U) -- 0.3912 0.4985 0.5537 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 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 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 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 14 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 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 -- 419.1602 421.9347 496.9440 Red. masses -- 4.3771 1.9979 1.8040 Frc consts -- 0.4531 0.2096 0.2625 IR Inten -- 0.0000 6.3641 0.0000 Raman Activ -- 17.2357 0.0000 3.8875 Depolar (P) -- 0.7500 0.7500 0.5427 Depolar (U) -- 0.8571 0.8571 0.7036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 2 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 3 1 -0.26 0.23 0.04 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 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 8 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 9 6 -0.20 -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 -0.26 -0.23 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 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 14 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 527.9330 574.6993 876.1715 Red. masses -- 1.5776 2.6356 1.6031 Frc consts -- 0.2591 0.5129 0.7251 IR Inten -- 1.2929 0.0000 171.5176 Raman Activ -- 0.0000 36.1789 0.0000 Depolar (P) -- 0.7500 0.7495 0.7266 Depolar (U) -- 0.8571 0.8568 0.8417 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 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.33 0.00 -0.18 6 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 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 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.33 0.00 -0.18 14 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 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 -- 876.6007 905.2624 909.6162 Red. masses -- 1.3916 1.1817 1.1446 Frc consts -- 0.6300 0.5706 0.5580 IR Inten -- 0.0000 30.1251 0.0000 Raman Activ -- 9.7568 0.0000 0.7361 Depolar (P) -- 0.7227 0.3383 0.7500 Depolar (U) -- 0.8390 0.5055 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 0.25 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 1 -0.42 0.00 0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 6 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 0.02 0.03 0.04 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 1 0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 0.06 0.00 14 6 0.01 -0.04 0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 15 1 0.31 -0.02 -0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.25 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 -- 1019.0791 1087.1271 1097.1560 Red. masses -- 1.2972 1.9481 1.2743 Frc consts -- 0.7937 1.3565 0.9038 IR Inten -- 3.5105 0.0000 38.4079 Raman Activ -- 0.0000 36.3170 0.0000 Depolar (P) -- 0.7054 0.1277 0.7499 Depolar (U) -- 0.8273 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 0.11 -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 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 6 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 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 -0.02 0.09 0.01 -0.25 -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 0.02 -0.09 -0.01 -0.25 -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 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 14 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 15 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 0.11 -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 -- 1107.3574 1135.2375 1137.1280 Red. masses -- 1.0525 1.7013 1.0261 Frc consts -- 0.7604 1.2919 0.7817 IR Inten -- 0.0000 4.3493 2.7743 Raman Activ -- 3.5506 0.0000 0.0000 Depolar (P) -- 0.7500 0.7497 0.1355 Depolar (U) -- 0.8571 0.8569 0.2387 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 -0.23 -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 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 6 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 7 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 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 -0.06 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 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 15 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 16 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1164.8589 1221.8236 1247.2690 Red. masses -- 1.2569 1.1708 1.2331 Frc consts -- 1.0048 1.0298 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9698 12.5442 7.7205 Depolar (P) -- 0.6643 0.0862 0.7500 Depolar (U) -- 0.7983 0.1588 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 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 6 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 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 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 14 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 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 -- 1267.0168 1367.9115 1391.3937 Red. masses -- 1.3422 1.4600 1.8719 Frc consts -- 1.2695 1.6096 2.1352 IR Inten -- 6.2120 2.9457 0.0000 Raman Activ -- 0.0000 0.0000 23.8396 Depolar (P) -- 0.7500 0.5252 0.2107 Depolar (U) -- 0.8571 0.6887 0.3481 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 -0.19 -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 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 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 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 14 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 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 -0.19 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.9850 1414.2465 1575.2755 Red. masses -- 1.3657 1.9616 1.4005 Frc consts -- 1.6042 2.3116 2.0476 IR Inten -- 0.0000 1.1725 4.9036 Raman Activ -- 26.1246 0.0005 0.0000 Depolar (P) -- 0.7500 0.7500 0.1421 Depolar (U) -- 0.8571 0.8571 0.2489 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 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 6 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 0.07 -0.19 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 0.05 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 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 15 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9818 1677.7004 1679.4337 Red. masses -- 1.2441 1.4318 1.2231 Frc consts -- 1.8906 2.3744 2.0325 IR Inten -- 0.0000 0.1989 11.4848 Raman Activ -- 18.3055 0.0000 0.0000 Depolar (P) -- 0.7500 0.2031 0.7500 Depolar (U) -- 0.8571 0.3376 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 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 6 6 0.00 0.00 0.02 0.01 0.07 -0.03 0.01 -0.06 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 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 14 6 0.00 0.00 0.02 -0.01 0.07 0.03 0.01 0.06 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 -- 1680.7059 1731.9514 3299.1177 Red. masses -- 1.2185 2.5155 1.0605 Frc consts -- 2.0279 4.4458 6.8005 IR Inten -- 0.0000 0.0000 18.9749 Raman Activ -- 18.7655 3.3496 0.0289 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 0.00 0.03 0.01 2 1 0.06 0.15 0.33 0.03 0.02 0.22 0.11 -0.33 0.17 3 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.26 4 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 5 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 6 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 7 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.11 0.31 0.16 8 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.04 0.01 -0.25 9 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 10 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.11 0.33 0.17 11 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.26 12 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 13 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 14 6 0.01 0.06 0.03 0.02 0.11 0.03 0.00 0.03 0.01 15 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.11 -0.31 0.16 16 1 0.07 -0.32 0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.25 34 35 36 A A A Frequencies -- 3299.6215 3303.9088 3305.9905 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7923 6.8395 6.8071 IR Inten -- 0.0110 0.0013 42.1604 Raman Activ -- 48.6275 148.5920 0.0037 Depolar (P) -- 0.7500 0.2704 0.4210 Depolar (U) -- 0.8571 0.4257 0.5925 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 -0.11 0.31 -0.16 -0.10 0.30 -0.15 0.11 -0.31 0.16 3 1 0.05 0.01 0.31 0.04 0.01 0.23 -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 1 0.00 0.00 -0.01 0.14 0.00 0.36 0.00 0.00 0.00 6 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 7 1 0.11 0.33 0.17 -0.10 -0.29 -0.15 -0.11 -0.31 -0.16 8 1 -0.05 0.01 -0.33 0.04 -0.01 0.23 0.06 -0.02 0.33 9 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 10 1 -0.11 -0.31 -0.16 0.10 0.30 0.15 -0.11 -0.31 -0.16 11 1 0.05 -0.01 0.31 -0.04 0.01 -0.23 0.05 -0.02 0.33 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 -0.14 0.00 -0.36 0.00 0.00 0.00 14 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.11 -0.33 0.17 0.10 -0.29 0.15 0.11 -0.31 0.16 16 1 -0.05 -0.01 -0.33 -0.04 -0.01 -0.23 -0.06 -0.02 -0.33 37 38 39 A A A Frequencies -- 3316.7714 3319.3658 3372.4077 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0500 7.0341 7.4689 IR Inten -- 26.6187 0.0000 6.2152 Raman Activ -- 0.0000 320.6212 0.0022 Depolar (P) -- 0.7430 0.1409 0.5907 Depolar (U) -- 0.8526 0.2470 0.7427 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 0.29 -0.14 3 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 -0.06 -0.03 -0.36 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 5 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 7 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 8 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 0.06 -0.03 0.36 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 11 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 0.06 -0.03 0.36 12 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 13 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 16 1 -0.04 -0.01 -0.21 0.04 0.02 0.26 -0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3378.0280 3378.4086 3382.9219 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4934 7.4885 7.4991 IR Inten -- 0.0001 0.0011 43.3176 Raman Activ -- 124.7202 93.3455 0.0021 Depolar (P) -- 0.6440 0.7500 0.7500 Depolar (U) -- 0.7835 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 0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 3 1 0.06 0.03 0.35 0.06 0.03 0.38 -0.06 -0.03 -0.36 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 6 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 7 1 0.10 0.28 0.14 -0.09 -0.28 -0.13 -0.09 -0.27 -0.13 8 1 0.06 -0.03 0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.36 9 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 10 1 -0.09 -0.28 -0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 11 1 -0.06 0.03 -0.35 0.06 -0.03 0.38 -0.06 0.03 -0.36 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.10 0.28 -0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 16 1 -0.06 -0.03 -0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.36 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 393.22782 447.44306 730.32418 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) 0.22026 0.19358 0.11860 Rotational constants (GHZ): 4.58956 4.03345 2.47115 1 imaginary frequencies ignored. Zero-point vibrational energy 400695.3 (Joules/Mol) 95.76846 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.62 569.58 603.08 607.07 714.99 (Kelvin) 759.58 826.86 1260.61 1261.23 1302.47 1308.73 1466.23 1564.13 1578.56 1593.24 1633.35 1636.07 1675.97 1757.93 1794.54 1822.95 1968.12 2001.90 2031.53 2034.78 2266.47 2310.65 2413.83 2416.33 2418.16 2491.89 4746.69 4747.41 4753.58 4756.58 4772.09 4775.82 4852.14 4860.22 4860.77 4867.26 Zero-point correction= 0.152617 (Hartree/Particle) Thermal correction to Energy= 0.157977 Thermal correction to Enthalpy= 0.158921 Thermal correction to Gibbs Free Energy= 0.124111 Sum of electronic and zero-point Energies= -231.466706 Sum of electronic and thermal Energies= -231.461346 Sum of electronic and thermal Enthalpies= -231.460402 Sum of electronic and thermal Free Energies= -231.495212 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.851 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.354 14.889 7.780 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 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 0.818939D-57 -57.086748 -131.447096 Total V=0 0.129402D+14 13.111940 30.191358 Vib (Bot) 0.218353D-69 -69.660841 -160.400014 Vib (Bot) 1 0.947568D+00 -0.023390 -0.053857 Vib (Bot) 2 0.451587D+00 -0.345259 -0.794987 Vib (Bot) 3 0.419176D+00 -0.377603 -0.869464 Vib (Bot) 4 0.415537D+00 -0.381390 -0.878184 Vib (Bot) 5 0.331624D+00 -0.479355 -1.103755 Vib (Bot) 6 0.303517D+00 -0.517817 -1.192317 Vib (Bot) 7 0.266557D+00 -0.574209 -1.322166 Vib (V=0) 0.345023D+01 0.537848 1.238440 Vib (V=0) 1 0.157139D+01 0.196285 0.451963 Vib (V=0) 2 0.117374D+01 0.069573 0.160198 Vib (V=0) 3 0.115246D+01 0.061627 0.141902 Vib (V=0) 4 0.115013D+01 0.060747 0.139876 Vib (V=0) 5 0.109998D+01 0.041384 0.095291 Vib (V=0) 6 0.108491D+01 0.035395 0.081499 Vib (V=0) 7 0.106662D+01 0.028008 0.064490 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128320D+06 5.108295 11.762285 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040750 -0.000050330 -0.000010574 2 1 -0.000017853 -0.000015172 0.000003970 3 1 0.000007520 -0.000026245 -0.000006978 4 6 -0.000022401 -0.000003717 -0.000016427 5 1 0.000004297 0.000002052 -0.000000804 6 6 0.000030047 0.000054470 -0.000012870 7 1 -0.000020294 0.000015811 0.000004752 8 1 0.000006880 0.000023131 -0.000003719 9 6 -0.000040776 -0.000050321 0.000010555 10 1 0.000017894 -0.000015174 -0.000003967 11 1 -0.000007552 -0.000026230 0.000006987 12 6 0.000022407 -0.000003718 0.000016456 13 1 -0.000004268 0.000002052 0.000000786 14 6 -0.000030072 0.000054465 0.000012851 15 1 0.000020332 0.000015812 -0.000004748 16 1 -0.000006910 0.000023115 0.000003728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054470 RMS 0.000022166 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075086 RMS 0.000021251 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 --- -0.07446 0.00546 0.01088 0.01453 0.01663 Eigenvalues --- 0.02070 0.02896 0.03080 0.04509 0.04662 Eigenvalues --- 0.04986 0.05228 0.06163 0.06298 0.06409 Eigenvalues --- 0.06665 0.06712 0.06837 0.07152 0.08317 Eigenvalues --- 0.08361 0.08699 0.10402 0.12716 0.13935 Eigenvalues --- 0.16255 0.17249 0.18074 0.36646 0.38830 Eigenvalues --- 0.38926 0.39057 0.39131 0.39253 0.39258 Eigenvalues --- 0.39639 0.39716 0.39821 0.39822 0.47151 Eigenvalues --- 0.51463 0.54386 Eigenvectors required to have negative eigenvalues: R4 R9 R3 R12 R6 1 0.55170 -0.55169 -0.14749 -0.14749 0.14748 R14 D38 D16 D34 D2 1 0.14748 -0.11263 -0.11263 -0.11263 -0.11263 Angle between quadratic step and forces= 65.93 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037814 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R2 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R3 2.62541 -0.00007 0.00000 -0.00007 -0.00007 2.62534 R4 3.81863 -0.00003 0.00000 -0.00057 -0.00057 3.81806 R5 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R6 2.62538 -0.00008 0.00000 -0.00004 -0.00004 2.62534 R7 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R8 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R9 3.81869 -0.00001 0.00000 -0.00063 -0.00063 3.81806 R10 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R11 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R12 2.62541 -0.00007 0.00000 -0.00007 -0.00007 2.62534 R13 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R14 2.62538 -0.00008 0.00000 -0.00004 -0.00004 2.62534 R15 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R16 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 A1 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 A2 2.07705 -0.00003 0.00000 0.00002 0.00002 2.07707 A3 1.75502 0.00001 0.00000 0.00026 0.00026 1.75528 A4 2.07503 0.00001 0.00000 -0.00028 -0.00028 2.07474 A5 1.68316 -0.00001 0.00000 0.00000 0.00000 1.68316 A6 1.77755 0.00001 0.00000 0.00007 0.00007 1.77762 A7 2.06261 0.00001 0.00000 0.00022 0.00022 2.06283 A8 2.10364 -0.00004 0.00000 -0.00050 -0.00050 2.10314 A9 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A10 2.07709 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A11 2.07503 0.00001 0.00000 -0.00029 -0.00029 2.07474 A12 1.77751 0.00001 0.00000 0.00011 0.00011 1.77762 A13 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 A14 1.75496 0.00002 0.00000 0.00032 0.00032 1.75528 A15 1.68314 -0.00001 0.00000 0.00002 0.00002 1.68316 A16 1.75502 0.00001 0.00000 0.00027 0.00027 1.75528 A17 1.68316 -0.00001 0.00000 0.00000 0.00000 1.68316 A18 1.77755 0.00001 0.00000 0.00007 0.00007 1.77762 A19 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 A20 2.07705 -0.00003 0.00000 0.00002 0.00002 2.07707 A21 2.07503 0.00001 0.00000 -0.00028 -0.00028 2.07474 A22 2.06261 0.00001 0.00000 0.00022 0.00022 2.06283 A23 2.10364 -0.00004 0.00000 -0.00050 -0.00050 2.10314 A24 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A25 1.77751 0.00001 0.00000 0.00011 0.00011 1.77762 A26 1.75496 0.00002 0.00000 0.00032 0.00032 1.75528 A27 1.68314 -0.00001 0.00000 0.00002 0.00002 1.68316 A28 2.07709 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A29 2.07503 0.00001 0.00000 -0.00029 -0.00029 2.07474 A30 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 D1 0.31505 0.00001 0.00000 0.00052 0.00052 0.31556 D2 3.10223 0.00001 0.00000 0.00046 0.00046 3.10268 D3 2.87084 0.00000 0.00000 0.00020 0.00020 2.87103 D4 -0.62517 0.00000 0.00000 0.00014 0.00014 -0.62503 D5 -1.59239 -0.00001 0.00000 0.00014 0.00014 -1.59224 D6 1.19479 -0.00001 0.00000 0.00008 0.00008 1.19487 D7 1.03446 0.00001 0.00000 -0.00085 -0.00085 1.03362 D8 -0.98566 -0.00001 0.00000 -0.00098 -0.00098 -0.98664 D9 -3.10383 -0.00001 0.00000 -0.00070 -0.00070 -3.10453 D10 -0.98566 -0.00001 0.00000 -0.00098 -0.00098 -0.98664 D11 -3.00578 -0.00002 0.00000 -0.00112 -0.00112 -3.00690 D12 1.15923 -0.00002 0.00000 -0.00084 -0.00084 1.15839 D13 -3.10383 -0.00001 0.00000 -0.00070 -0.00070 -3.10453 D14 1.15923 -0.00002 0.00000 -0.00084 -0.00084 1.15839 D15 -0.95895 -0.00003 0.00000 -0.00055 -0.00055 -0.95950 D16 -3.10221 -0.00001 0.00000 -0.00048 -0.00048 -3.10268 D17 0.62505 0.00000 0.00000 -0.00002 -0.00002 0.62503 D18 -1.19486 0.00001 0.00000 -0.00002 -0.00002 -1.19487 D19 -0.31502 -0.00001 0.00000 -0.00054 -0.00054 -0.31556 D20 -2.87095 0.00000 0.00000 -0.00009 -0.00009 -2.87103 D21 1.59233 0.00001 0.00000 -0.00008 -0.00008 1.59224 D22 0.95911 0.00003 0.00000 0.00039 0.00039 0.95950 D23 3.10400 0.00001 0.00000 0.00054 0.00054 3.10453 D24 -1.15905 0.00002 0.00000 0.00066 0.00066 -1.15839 D25 3.10400 0.00001 0.00000 0.00054 0.00054 3.10453 D26 -1.03430 -0.00001 0.00000 0.00069 0.00069 -1.03362 D27 0.98584 0.00001 0.00000 0.00080 0.00080 0.98664 D28 -1.15905 0.00002 0.00000 0.00066 0.00066 -1.15839 D29 0.98584 0.00001 0.00000 0.00080 0.00080 0.98664 D30 3.00598 0.00002 0.00000 0.00092 0.00092 3.00690 D31 -1.59238 -0.00001 0.00000 0.00014 0.00014 -1.59224 D32 1.19479 -0.00001 0.00000 0.00008 0.00008 1.19487 D33 0.31505 0.00001 0.00000 0.00052 0.00052 0.31556 D34 3.10223 0.00001 0.00000 0.00046 0.00046 3.10268 D35 2.87084 0.00000 0.00000 0.00020 0.00020 2.87103 D36 -0.62517 0.00000 0.00000 0.00014 0.00014 -0.62503 D37 -1.19486 0.00001 0.00000 -0.00002 -0.00002 -1.19487 D38 -3.10221 -0.00001 0.00000 -0.00048 -0.00048 -3.10268 D39 0.62505 0.00000 0.00000 -0.00002 -0.00002 0.62503 D40 1.59233 0.00001 0.00000 -0.00008 -0.00008 1.59224 D41 -0.31502 -0.00001 0.00000 -0.00054 -0.00054 -0.31556 D42 -2.87095 0.00000 0.00000 -0.00009 -0.00009 -2.87103 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001507 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-1.581964D-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) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,9) 2.0207 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0208 -DE/DX = 0.0 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0743 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8145 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0064 -DE/DX = 0.0 ! ! A3 A(2,1,9) 100.5552 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8903 -DE/DX = 0.0 ! ! A5 A(3,1,9) 96.4379 -DE/DX = 0.0 ! ! A6 A(4,1,9) 101.8463 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1788 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5297 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1774 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.0083 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.8905 -DE/DX = 0.0 ! ! A12 A(4,6,14) 101.8438 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8164 -DE/DX = 0.0 ! ! A14 A(7,6,14) 100.5521 -DE/DX = 0.0 ! ! A15 A(8,6,14) 96.4367 -DE/DX = 0.0 ! ! A16 A(1,9,10) 100.5552 -DE/DX = 0.0 ! ! A17 A(1,9,11) 96.4379 -DE/DX = 0.0 ! ! A18 A(1,9,12) 101.8463 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8145 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.0064 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.8903 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1788 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.5297 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1774 -DE/DX = 0.0 ! ! A25 A(6,14,12) 101.8438 -DE/DX = 0.0 ! ! A26 A(6,14,15) 100.552 -DE/DX = 0.0 ! ! A27 A(6,14,16) 96.4367 -DE/DX = 0.0 ! ! A28 A(12,14,15) 119.0083 -DE/DX = 0.0 ! ! A29 A(12,14,16) 118.8905 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8164 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 18.0508 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.7445 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 164.4869 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -35.8195 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -91.237 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 68.4566 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 59.2704 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.4742 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -177.8366 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.4741 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -172.2187 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 66.4189 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -177.8365 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 66.4189 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -54.9435 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -177.7434 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 35.813 -DE/DX = 0.0 ! ! D18 D(1,4,6,14) -68.4602 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -18.0495 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -164.4932 -DE/DX = 0.0 ! ! D21 D(5,4,6,14) 91.2337 -DE/DX = 0.0 ! ! D22 D(4,6,14,12) 54.9528 -DE/DX = 0.0 ! ! D23 D(4,6,14,15) 177.8459 -DE/DX = 0.0 ! ! D24 D(4,6,14,16) -66.4087 -DE/DX = 0.0 ! ! D25 D(7,6,14,12) 177.8459 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -59.2611 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.4843 -DE/DX = 0.0 ! ! D28 D(8,6,14,12) -66.4087 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.4843 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 172.2298 -DE/DX = 0.0 ! ! D31 D(1,9,12,13) -91.2369 -DE/DX = 0.0 ! ! D32 D(1,9,12,14) 68.4567 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 18.0509 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 177.7445 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 164.4869 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -35.8195 -DE/DX = 0.0 ! ! D37 D(9,12,14,6) -68.4603 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -177.7434 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 35.8129 -DE/DX = 0.0 ! ! D40 D(13,12,14,6) 91.2336 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -18.0495 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -164.4932 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RHF|3-21G|C6H10|JX1011|28-Nov-2013 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-0.9825436897,1.2063731104,0.2354713566|H,-1. 2961204259,2.1257998191,-0.2272434989|H,-0.8514714506,1.2788035767,1.2 992325507|C,-1.4060829269,-0.000017564,-0.3080398301|H,-1.7760460926,- 0.0000657268,-1.3182891651|C,-0.9825452841,-1.2063561024,0.2355474631| H,-1.2960861412,-2.1258325162,-0.2270902446|H,-0.8513701989,-1.2786843 013,1.2992967865|C,0.9825471627,1.2063696818,-0.2354703664|H,1.2961263 826,2.1257952986,0.2272449156|H,0.8514760124,1.2788006871,-1.299231671 6|C,1.4060817953,-0.0000226136,0.3080407582|H,1.7760434867,-0.00007250 7,1.3182906482|C,0.9825403194,-1.2063593458,-0.2355475104|H,1.29607726 58,-2.1258372567,0.2270898123|H,0.851365785,-1.27868624,-1.299297004|| Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD=1.200e-009|RMS F=2.217e-005|ZeroPoint=0.1526168|Thermal=0.1579766|Dipole=-0.0000002,- 0.0000519,0.|DipoleDeriv=0.1436863,-0.1251573,0.0562969,-0.1138786,0.0 1334,-0.0903221,-0.0918421,0.1005659,0.0956817,0.0893753,0.1248184,0.0 002696,0.0646993,-0.065432,0.0323874,-0.0266221,0.0353882,0.0300123,0. 0396717,0.0090852,-0.0268006,0.0256622,0.0244442,0.0205412,0.0260485,- 0.0376818,-0.0932611,-0.6954159,0.0000049,-0.0299669,0.0000286,0.02386 42,0.0000117,0.3316207,0.0000305,0.0343126,0.1499301,-0.0000031,-0.029 5654,-0.0000097,0.0314269,-0.0000084,-0.1467924,-0.0000065,-0.0991851, 0.1436688,0.1250937,0.0563195,0.1138768,0.0133409,0.0903075,-0.0918253 ,-0.1005993,0.0956601,0.0894104,-0.1248009,0.0002707,-0.0646937,-0.065 4313,-0.0323733,-0.0266224,-0.0353722,0.0300266,0.0396731,-0.0090677,- 0.0268241,-0.0256596,0.0244471,-0.0205525,0.0260351,0.037666,-0.093247 ,0.1436874,0.1251567,0.0562973,0.1138779,0.0133392,0.0903218,-0.091842 4,-0.1005654,0.0956816,0.0893747,-0.1248187,0.0002695,-0.0646997,-0.06 54313,-0.0323874,-0.0266222,-0.0353883,0.0300123,0.0396716,-0.0090853, -0.0268004,-0.0256623,0.0244444,-0.0205411,0.0260487,0.0376817,-0.0932 611,-0.6954167,-0.0000024,-0.0299674,-0.0000262,0.023864,-0.0000116,0. 3316202,-0.0000317,0.0343129,0.1499304,0.0000027,-0.0295649,0.0000094, 0.0314269,0.0000086,-0.1467921,0.0000071,-0.0991853,0.1436683,-0.12509 4,0.0563191,-0.1138769,0.0133417,-0.0903078,-0.0918251,0.1005994,0.095 66,0.0894112,0.1248002,0.0002709,0.0646932,-0.0654319,0.0323732,-0.026 6222,0.0353724,0.0300266,0.0396733,0.0090677,-0.0268238,0.0256594,0.02 4447,0.0205527,0.0260351,-0.037666,-0.0932471|Polar=63.8987141,0.00001 09,70.9586508,6.0990052,-0.0000061,50.0260831|PolarDeriv=4.4151348,1.0 203883,-3.7388388,6.648482,-0.7379683,-1.0920931,4.1147233,-1.447665,- 1.5216467,1.1415999,3.489039,0.747208,1.3196814,-1.9243079,3.163507,-1 .3575958,-0.0956754,-2.2955792,-1.9967707,2.281656,-1.6704023,-1.37136 52,0.4871499,0.1306508,0.9132282,-2.9253304,7.8780839,0.4150263,-1.421 9864,0.6766965,-0.4673455,0.9473423,-2.149733,-0.6697285,2.2798649,-0. 6604043,-0.4504308,0.5684465,0.3918395,0.7457366,0.0843136,-0.2495855, -0.0674766,-0.6148669,1.6789859,-0.2060975,1.6025601,0.3396763,0.54425 19,-0.3825842,1.0566301,-0.890812,2.1466515,6.6207317,-12.6454778,0.00 04247,1.0933205,-3.5017664,-0.0000743,1.224076,0.0022344,1.0416474,0.0 015153,-0.0006182,-4.0671696,0.0003564,-2.0704807,-0.0000494,-1.731746 5,-0.1974907,0.0007457,3.3205763,-1.6752518,-0.0001212,-0.5025557,-2.0 277903,-0.0000369,-0.8200303,-0.0000899,-0.9792034,-0.0000472,-0.00017 53,-1.2955039,-0.0002106,-2.3039834,-0.0001198,-0.1978238,-3.8940179,- 0.000223,-6.9990222,4.4214258,-1.0212289,-3.7373542,6.6472628,0.738175 7,-1.0929645,-4.1171337,-1.4473708,1.5203121,-1.1408472,3.4894678,-0.7 478258,1.3198835,1.9246121,3.164451,-1.358656,0.0943703,-2.2950172,-1. 9970764,-2.2814544,-1.6703787,-1.3711244,-0.4870398,0.1308483,-0.91307 08,-2.925228,-7.8785694,-0.4149029,-1.4215776,-0.6765257,-0.4669884,-0 .9471876,-2.1494715,-0.6694502,-2.2796049,-0.6600061,-0.4506122,-0.568 1281,0.3917569,0.7458001,-0.0845294,-0.2491747,0.0675689,-0.6145927,-1 .6785841,0.2060069,1.6023196,-0.3393716,0.5442344,0.3823011,1.0563195, -0.890243,-2.1461116,6.6206947,-4.4151095,1.0204306,3.7388302,-6.64848 18,-0.7379615,1.0920903,4.1147498,1.4476418,-1.5216674,1.141611,-3.489 0403,0.7472028,-1.3196964,-1.9243124,-3.1634958,1.3575896,-0.0956833,2 .2955833,1.9967872,2.2816623,1.6704098,1.37137,0.4871508,-0.1306473,0. 9132406,2.9253446,7.8780573,0.415027,1.4219855,0.676698,0.4673523,0.94 73488,2.1497285,0.669737,2.2798636,0.6604055,0.4504362,0.5684449,-0.39 18361,-0.7457382,0.08431,0.2495888,-0.0674734,0.6148714,1.6789825,-0.2 061008,-1.6025594,0.3396758,-0.5442554,-0.3825867,-1.0566274,0.8908236 ,2.1466487,-6.6207322,12.6454845,0.0003715,-1.0933219,3.5017759,-0.000 0724,-1.2240679,0.0021823,-1.0416426,0.0015222,-0.0006166,4.0671654,0. 0003657,2.0704963,-0.0000511,1.7317452,0.1974977,0.0007489,-3.3205836, 1.6752392,-0.0001227,0.5025548,2.0277854,-0.0000396,0.8200261,-0.00009 ,0.9792017,-0.000057,-0.0001792,1.2955048,-0.0002153,2.303977,-0.00012 85,0.1978249,3.8940136,-0.0002388,6.9990291,-4.4214437,-1.0211982,3.73 73692,-6.6472663,0.7381932,1.0929581,-4.1171078,1.4473935,1.5202952,-1 .1408363,-3.4894647,-0.7478363,-1.3198753,1.924604,-3.1644653,1.358651 2,0.0943607,2.2950208,1.997055,-2.2814439,1.6703642,1.371121,-0.487038 8,-0.1308503,-0.9130569,2.9252109,-7.8785997,-0.4149013,1.4215788,-0.6 765244,0.4669811,-0.9471805,2.1494772,0.6694416,-2.2796057,0.6600025,0 .4506102,-0.5681275,-0.3917572,-0.7458012,-0.0845322,0.2491753,0.06757 16,0.6145885,-1.678583,0.206004,-1.602319,-0.3393699,-0.5442327,0.3822 998,-1.05632,0.8902399,-2.1461115,-6.6206991|HyperPolar=0.000013,-0.00 06833,-0.0000407,-0.0097808,-0.0000561,0.0000639,0.0000054,0.0000249,0 .0042012,0.00001|PG=C01 [X(C6H10)]|NImag=1||0.11565386,-0.06006836,0.7 5798312,0.13960188,0.02323252,0.69670892,-0.06333710,0.08787204,-0.046 56194,0.07130918,0.07192051,-0.28422545,0.10933831,-0.08047163,0.30496 702,-0.04838008,0.11140268,-0.12421508,0.04814390,-0.12122187,0.123423 33,-0.03260107,0.00782634,-0.03746699,-0.00020924,-0.00159704,-0.01121 388,0.05413444,-0.00234104,-0.06876255,-0.01357827,0.00239956,0.004518 70,0.03081997,0.00401292,0.06641846,-0.05017885,-0.02144159,-0.3656771 9,-0.00125864,-0.00232139,-0.01139885,0.04851100,0.02082749,0.38688204 ,-0.08449055,-0.06809138,-0.05388799,0.00794365,0.01379062,0.00673594, -0.00267251,-0.00476987,-0.00203293,0.31287557,0.02703215,-0.29714962, -0.10023913,-0.02404552,-0.02241840,-0.01086948,-0.01589077,0.00190192 ,0.00596249,-0.00000105,0.72075184,-0.04935164,-0.10853263,-0.17652472 ,0.00724705,0.01833860,0.00892386,-0.01861998,-0.03532007,-0.01090102, 0.21830700,-0.00000973,0.67370884,0.00123383,-0.00013397,-0.01106379,- 0.00431996,-0.00046986,0.00215280,0.00591383,-0.00068815,-0.00117255,- 0.08073706,-0.00000552,-0.09784712,0.07429566,-0.01026336,0.00180669,- 0.03541710,0.00074373,0.00125072,0.00029810,-0.00298589,-0.00461544,-0 .00163718,-0.00000533,-0.07087013,-0.00001261,0.00000461,0.07348479,-0 .00448511,0.00297511,-0.01177846,0.00232501,-0.00032883,0.00045959,-0. 00330300,-0.00227979,0.00109786,-0.10760694,-0.00001082,-0.32440017,0. 11867495,0.00001156,0.34400660,0.09401702,0.04015431,0.01104172,-0.002 32763,-0.00324610,0.00034128,-0.01300759,-0.00033132,0.00354495,-0.084 49198,-0.02702578,-0.04935795,0.00123209,0.01026445,-0.00448619,0.1156 6395,-0.04015146,-0.07379206,0.00981259,0.00105373,-0.00402266,-0.0044 1500,0.00679607,0.00129968,-0.00094697,0.06809543,-0.29716545,0.108552 62,0.00013457,0.00180874,-0.00297623,0.06005756,0.75801305,0.01103795, -0.00981024,0.01748720,-0.00442208,-0.00403895,0.00013387,0.00044418,- 0.00051384,0.00104019,-0.05390028,0.10026747,-0.17654749,-0.01106486,0 .03541774,-0.01178260,0.13964283,-0.02324645,0.69672306,-0.00232755,-0 .00105471,-0.00442313,0.00043131,0.00052986,-0.00044294,0.00030823,-0. 00040991,-0.00077733,0.00794406,0.02404716,0.00724502,-0.00432068,-0.0 0074357,0.00232533,-0.06333031,-0.08786866,-0.04655186,0.07130344,0.00 324618,-0.00402153,0.00403908,-0.00052993,-0.00125383,-0.00074451,-0.0 0003712,0.00021034,0.00000852,-0.01378935,-0.02241717,-0.01833573,0.00 046987,0.00125057,0.00032884,-0.07191819,-0.28425308,-0.10932762,0.080 46901,0.30499506,0.00034097,0.00441545,0.00013389,-0.00044290,0.000744 65,0.00082727,-0.00015911,0.00056483,0.00054861,0.00673662,0.01087061, 0.00892458,0.00215315,-0.00029810,0.00045947,-0.04837283,-0.11139129,- 0.12419751,0.04813421,0.12120932,0.12340183,-0.01300632,-0.00679541,0. 00044428,0.00030809,0.00003711,-0.00015894,0.00221460,-0.00002752,0.00 067959,-0.00267303,0.01588700,-0.01862142,0.00591503,0.00298562,-0.003 30356,-0.03261070,-0.00782540,-0.03750210,-0.00020978,0.00159633,-0.01 121251,0.05414245,0.00033119,0.00129981,0.00051378,0.00040969,0.000210 36,-0.00056470,0.00002787,-0.00046640,-0.00081515,0.00477318,0.0019050 8,0.03531928,0.00068831,-0.00461531,0.00228043,0.00233935,-0.06875979, 0.01354997,-0.00240256,0.00451662,-0.03082054,-0.00401072,0.06641456,0 .00354645,0.00094773,0.00104013,-0.00077733,-0.00000856,0.00054859,0.0 0067919,0.00081522,0.00026338,-0.00203399,-0.00596527,-0.01090299,-0.0 0117373,0.00163763,0.00109801,-0.05021157,0.02141586,-0.36568694,-0.00 125953,0.00232036,-0.01139458,0.04854537,-0.02079911,0.38689073,0.1235 0111,0.06111741,0.00395196,-0.01568993,-0.00124707,0.00647901,-0.02164 560,0.00134039,0.00513118,-0.02603886,-0.12003953,-0.00433599,0.000555 72,-0.00043438,0.00022854,-0.09074599,0.04881506,-0.00730960,0.0056428 8,-0.00006480,-0.00342723,0.00927851,0.00021861,-0.00284942,0.11565400 ,-0.06111806,-0.05173556,-0.00121055,0.01491484,0.00039649,-0.00570527 ,0.00872857,-0.00102745,-0.00210229,-0.00242718,0.04605276,0.00675970, 0.00029007,0.00064894,-0.00010466,0.04881585,-0.02825030,0.00193203,-0 .00369778,0.00060006,0.00166188,-0.00579750,0.00017672,0.00195818,0.06 007054,0.75798288,0.00395199,0.00121056,-0.03389528,-0.00597864,0.0006 0739,0.00172393,0.01764844,0.00006105,-0.00413170,-0.00526598,-0.00606 456,0.00052123,-0.00099640,0.00008623,-0.00019204,-0.00731235,0.001934 06,-0.00124172,-0.00002781,-0.00011583,-0.00005189,0.00029672,-0.00001 712,0.00009276,0.13960136,-0.02323288,0.69670913,-0.01569004,-0.014914 81,-0.00597864,0.00081348,0.00028229,-0.00095118,0.00186716,-0.0006330 3,0.00000817,-0.00103595,0.00605936,0.00236882,-0.00002357,0.00028325, -0.00008847,0.00564157,-0.00369725,-0.00002840,-0.00066049,0.00001357, 0.00017784,-0.00071051,0.00003833,0.00023879,-0.06333750,-0.08787266,- 0.04656226,0.07130962,0.00124712,0.00039653,-0.00060738,-0.00028230,0. 00035254,-0.00003950,-0.00025549,-0.00005064,0.00060671,-0.00019466,-0 .00028784,0.00069887,0.00000567,0.00002225,-0.00000740,-0.00006460,0.0 0060003,-0.00011584,0.00001361,-0.00002055,0.00001193,0.00002416,-0.00 003874,-0.00004542,-0.07192114,-0.28422495,-0.10933828,0.08047228,0.30 496649,0.00647903,0.00570524,0.00172393,-0.00095118,0.00003951,0.00003 123,-0.00057754,0.00039603,0.00037357,0.00064000,-0.00316119,-0.000772 37,0.00007984,0.00004593,0.00019944,-0.00342679,0.00166171,-0.00005171 ,0.00017784,0.00001192,-0.00007486,0.00040075,0.00000602,-0.00013180,- 0.04838041,-0.11140265,-0.12421521,0.04814425,0.12122185,0.12342346,-0 .02164560,-0.00872848,0.01764843,0.00186716,0.00025548,-0.00057754,-0. 00216878,-0.00011550,0.00021392,0.00051054,0.01273369,0.00335514,-0.00 008288,-0.00026036,-0.00046108,0.00927998,-0.00579851,0.00029663,-0.00 071085,0.00002419,0.00040087,-0.00113026,0.00004194,0.00025221,-0.0326 0106,-0.00782648,-0.03746667,-0.00020924,0.00159706,-0.01121397,0.0541 3430,-0.00134032,-0.00102742,-0.00006111,0.00063302,-0.00005064,-0.000 39602,0.00011551,-0.00007107,0.00023047,-0.00204369,0.00041972,0.00180 470,0.00018108,0.00006434,-0.00016715,0.00021888,0.00017660,-0.0000171 3,0.00003834,-0.00003873,0.00000604,0.00004190,0.00002250,-0.00006435, 0.00234092,-0.06876253,0.01357842,-0.00239952,0.00451871,-0.03081993,- 0.00401288,0.06641850,0.00513116,0.00210226,-0.00413168,0.00000817,-0. 00060671,0.00037356,0.00021391,-0.00023047,0.00043307,-0.00093579,-0.0 0362439,0.00139947,0.00062497,0.00014771,0.00017792,-0.00284849,0.0019 5757,0.00009288,0.00023878,-0.00004541,-0.00013178,0.00025203,-0.00006 436,-0.00006845,-0.05017850,0.02144179,-0.36567722,-0.00125862,0.00232 140,-0.01139886,0.04851066,-0.02082769,0.38688209,-0.02603844,0.002427 44,-0.00526595,-0.00103597,0.00019466,0.00064001,0.00051049,0.00204370 ,-0.00093578,-0.02094963,-0.00000028,-0.00150404,0.00038260,0.00000004 ,0.00030916,-0.02604172,-0.00242403,-0.00526476,-0.00103494,-0.0001948 8,0.00063981,0.00050940,-0.00204419,-0.00093586,-0.08449029,0.06809056 ,-0.05388756,0.00794367,-0.01379071,0.00673598,-0.00267241,0.00476986, -0.00203294,0.31287508,0.12003979,0.04605231,0.00606455,-0.00605933,-0 .00028782,0.00316119,-0.01273370,0.00041975,0.00362441,-0.00000001,-0. 10600862,0.00000388,-0.00000064,-0.00089687,0.00000028,-0.12004079,0.0 4605148,-0.00606115,0.00606051,-0.00028782,-0.00316148,0.01273206,0.00 041944,-0.00362550,-0.02703291,-0.29714985,0.10023933,0.02404543,-0.02 241841,0.01086946,0.01589078,0.00190184,-0.00596246,0.00000238,0.72075 184,-0.00433597,-0.00675966,0.00052123,0.00236881,-0.00069888,-0.00077 237,0.00335514,-0.00180471,0.00139947,-0.00150404,-0.00000392,0.004931 49,-0.00026848,0.,0.00049235,-0.00434269,0.00676272,0.00052042,0.00236 894,0.00069899,-0.00077292,0.00335733,0.00180517,0.00139945,-0.0493512 3,0.10853283,-0.17652475,0.00724700,-0.01833864,0.00892387,-0.01861985 ,0.03532015,-0.01090105,0.21830652,0.00000899,0.67370940,0.00055572,-0 .00029007,-0.00099640,-0.00002357,-0.00000567,0.00007984,-0.00008287,- 0.00018108,0.00062497,0.00038260,0.00000064,-0.00026848,-0.00049549,-0 .00000002,0.00019295,0.00055754,0.00028928,-0.00099676,-0.00002369,0.0 0000574,0.00007988,-0.00008296,0.00018106,0.00062516,0.00123388,0.0001 3399,-0.01106366,-0.00431997,0.00046988,0.00215280,0.00591385,0.000688 11,-0.00117255,-0.08073677,0.00000560,-0.09784673,0.07429533,0.0004343 7,0.00064894,-0.00008623,-0.00028325,0.00002225,-0.00004594,0.00026036 ,0.00006434,-0.00014772,-0.00000005,-0.00089687,0.,0.00000002,-0.00007 509,0.00000003,-0.00043422,0.00064915,0.00008632,0.00028336,0.00002225 ,0.00004583,-0.00026036,0.00006439,0.00014773,0.01026333,0.00180665,0. 03541716,-0.00074371,0.00125072,-0.00029811,0.00298585,-0.00461545,0.0 0163719,0.00000542,-0.07087014,0.00001306,-0.00000466,0.07348479,0.000 22854,0.00010465,-0.00019205,-0.00008847,0.00000740,0.00019945,-0.0004 6108,0.00016715,0.00017792,0.00030916,-0.00000029,0.00049235,0.0001929 4,-0.00000003,-0.00002348,0.00022784,-0.00010407,-0.00019196,-0.000088 30,-0.00000744,0.00019946,-0.00046114,-0.00016713,0.00017802,-0.004485 10,-0.00297509,-0.01177847,0.00232501,0.00032883,0.00045959,-0.0033029 9,0.00227980,0.00109786,-0.10760659,0.00001131,-0.32440044,0.11867456, -0.00001209,0.34400690,-0.09074633,-0.04881560,-0.00731233,0.00564156, 0.00006458,-0.00342680,0.00928001,-0.00021890,-0.00284851,-0.02604128, 0.12004104,-0.00434265,0.00055754,0.00043422,0.00022785,0.12349883,-0. 06111733,0.00394787,-0.01569215,0.00124670,0.00648004,-0.02164299,-0.0 0134044,0.00513233,0.09401699,-0.04015493,0.01104170,-0.00232763,0.003 24609,0.00034130,-0.01300760,0.00033137,0.00354493,-0.08449201,0.02702 510,-0.04935828,0.00123206,-0.01026440,-0.00448616,0.11566325,-0.04881 486,-0.02824995,-0.00193402,0.00369723,0.00060002,-0.00166170,0.005798 48,0.00017659,-0.00195757,0.00242428,0.04605108,-0.00676269,-0.0002892 8,0.00064915,0.00010407,0.06111675,-0.05172382,0.00120946,-0.01491365, 0.00039573,0.00570502,-0.00872718,-0.00102721,0.00210258,0.04015089,-0 .07379211,-0.00981266,-0.00105375,-0.00402267,0.00441500,-0.00679601,0 .00129970,0.00094695,-0.06809606,-0.29716521,-0.10855258,-0.00013458,0 .00180879,0.00297626,-0.06005537,0.75801361,-0.00730967,-0.00193204,-0 .00124172,-0.00002840,0.00011584,-0.00005171,0.00029663,0.00001713,0.0 0009288,-0.00526475,0.00606124,0.00052042,-0.00099675,-0.00008632,-0.0 0019196,0.00394795,-0.00120950,-0.03388862,-0.00597582,-0.00060735,0.0 0172364,0.01764706,-0.00006092,-0.00413271,0.01103804,0.00981017,0.017 48721,-0.00442207,0.00403897,0.00013386,0.00044417,0.00051384,0.001040 20,-0.05390062,-0.10026741,-0.17654770,-0.01106498,-0.03541771,-0.0117 8263,0.13964243,0.02324589,0.69672330,0.00564292,0.00369778,-0.0000278 1,-0.00066049,-0.00001361,0.00017784,-0.00071085,-0.00003833,0.0002387 8,-0.00103496,-0.00606053,0.00236894,-0.00002369,-0.00028336,-0.000088 30,-0.01569215,0.01491373,-0.00597580,0.00081345,-0.00028195,-0.000951 33,0.00186708,0.00063295,0.00000792,-0.00232757,0.00105472,-0.00442315 ,0.00043131,-0.00052986,-0.00044294,0.00030823,0.00040991,-0.00077732, 0.00794401,-0.02404729,0.00724508,-0.00432069,0.00074359,0.00232532,-0 .06332960,0.08786779,-0.04655134,0.07130277,0.00006478,0.00060005,0.00 011583,-0.00001357,-0.00002055,-0.00001192,-0.00002419,-0.00003873,0.0 0004541,0.00019489,-0.00028780,-0.00069900,-0.00000574,0.00002225,0.00 000744,-0.00124664,0.00039568,0.00060738,0.00028195,0.00035291,0.00003 971,0.00025535,-0.00005083,-0.00060657,-0.00324619,-0.00402152,-0.0040 3906,0.00052992,-0.00125383,0.00074451,0.00003712,0.00021034,-0.000008 52,0.01378922,-0.02241711,0.01833569,-0.00046985,0.00125057,-0.0003288 5,0.07191732,-0.28425390,0.10932777,-0.08046808,0.30499587,-0.00342723 ,-0.00166187,-0.00005189,0.00017784,-0.00001193,-0.00007486,0.00040087 ,-0.00000605,-0.00013178,0.00063983,0.00316148,-0.00077292,0.00007988, -0.00004583,0.00019946,0.00648001,-0.00570504,0.00172363,-0.00095133,- 0.00003971,0.00003137,-0.00057749,-0.00039611,0.00037343,0.00034096,-0 .00441546,0.00013388,-0.00044290,-0.00074465,0.00082727,-0.00015911,-0 .00056483,0.00054861,0.00673660,-0.01087067,0.00892459,0.00215314,0.00 029810,0.00045947,-0.04837233,0.11139146,-0.12419745,0.04813365,-0.121 20948,0.12340175,0.00927852,0.00579747,0.00029671,-0.00071051,-0.00002 415,0.00040075,-0.00113026,-0.00004190,0.00025203,0.00050937,-0.012732 05,0.00335731,-0.00008296,0.00026036,-0.00046114,-0.02164292,0.0087272 2,0.01764706,0.00186708,-0.00025536,-0.00057749,-0.00216860,0.00011544 ,0.00021403,-0.01300629,0.00679545,0.00044427,0.00030809,-0.00003711,- 0.00015894,0.00221460,0.00002751,0.00067959,-0.00267307,-0.01588696,-0 .01862155,0.00591503,-0.00298566,-0.00330356,-0.03261066,0.00782532,-0 .03750189,-0.00020977,-0.00159630,-0.01121238,0.05414237,-0.00021864,0 .00017669,0.00001712,-0.00003833,-0.00003874,-0.00000602,-0.00004193,0 .00002250,0.00006436,0.00204419,0.00041948,-0.00180518,-0.00018106,0.0 0006439,0.00016713,0.00134051,-0.00102725,0.00006086,-0.00063296,-0.00 005083,0.00039611,-0.00011544,-0.00007121,-0.00023049,-0.00033113,0.00 129979,-0.00051379,-0.00040969,0.00021036,0.00056470,-0.00002789,-0.00 046640,0.00081515,-0.00477313,0.00190517,-0.03531921,-0.00068834,-0.00 461529,-0.00228042,-0.00233943,-0.06875979,-0.01354961,0.00240256,0.00 451660,0.03082059,0.00401072,0.06641451,-0.00284942,-0.00195816,0.0000 9275,0.00023879,0.00004542,-0.00013180,0.00025221,0.00006435,-0.000068 45,-0.00093584,0.00362549,0.00139946,0.00062515,-0.00014773,0.00017802 ,0.00513229,-0.00210258,-0.00413270,0.00000792,0.00060657,0.00037343,0 .00021403,0.00023049,0.00043298,0.00354643,-0.00094773,0.00104013,-0.0 0077733,0.00000857,0.00054859,0.00067919,-0.00081522,0.00026338,-0.002 03397,0.00596527,-0.01090304,-0.00117373,-0.00163764,0.00109800,-0.050 21138,-0.02141545,-0.36568700,-0.00125953,-0.00232035,-0.01139457,0.04 854519,0.02079870,0.38689082||-0.00004075,0.00005033,0.00001057,0.0000 1785,0.00001517,-0.00000397,-0.00000752,0.00002625,0.00000698,0.000022 40,0.00000372,0.00001643,-0.00000430,-0.00000205,0.00000080,-0.0000300 5,-0.00005447,0.00001287,0.00002029,-0.00001581,-0.00000475,-0.0000068 8,-0.00002313,0.00000372,0.00004078,0.00005032,-0.00001055,-0.00001789 ,0.00001517,0.00000397,0.00000755,0.00002623,-0.00000699,-0.00002241,0 .00000372,-0.00001646,0.00000427,-0.00000205,-0.00000079,0.00003007,-0 .00005447,-0.00001285,-0.00002033,-0.00001581,0.00000475,0.00000691,-0 .00002311,-0.00000373|||@ NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 15:45:07 2013.