Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6232. 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 09-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\retry\b)\chair TS.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.12871 -3.55087 -1.32352 H 1.27906 -2.49123 -1.17007 H 2.00437 -4.18472 -1.31065 C -0.15609 -4.08089 -1.53138 H -0.24753 -5.15093 -1.67979 C -1.32962 -3.30818 -1.55857 H -1.29788 -2.23682 -1.41646 H -2.29803 -3.76002 -1.72202 C -1.63693 -3.46056 0.61095 H -1.76023 -4.52369 0.45753 H -2.52814 -2.84884 0.59509 C -0.36645 -2.89845 0.82251 H -0.3023 -1.8264 0.9707 C 0.82597 -3.64151 0.85367 H 0.82151 -4.71339 0.71196 H 1.78225 -3.1655 1.01988 Add virtual bond connecting atoms C9 and C6 Dist= 4.15D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms H16 and H2 Dist= 4.43D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0812 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0811 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4053 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,16) 2.346 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0841 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4053 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0812 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0811 calculate D2E/DX2 analytically ! ! R10 R(6,9) 2.1965 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0812 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0811 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.4053 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0841 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.4053 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0812 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4066 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1829 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 85.3575 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.4104 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 94.3311 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 90.2883 calculate D2E/DX2 analytically ! ! A7 A(1,2,16) 83.1443 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 118.0089 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 123.9821 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 118.009 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 121.183 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 121.4092 calculate D2E/DX2 analytically ! ! A13 A(4,6,9) 93.4157 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 117.4078 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 86.7339 calculate D2E/DX2 analytically ! ! A16 A(8,6,9) 89.7143 calculate D2E/DX2 analytically ! ! A17 A(6,9,10) 86.7908 calculate D2E/DX2 analytically ! ! A18 A(6,9,11) 93.5313 calculate D2E/DX2 analytically ! ! A19 A(6,9,12) 89.6827 calculate D2E/DX2 analytically ! ! A20 A(10,9,11) 117.4066 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 121.1829 calculate D2E/DX2 analytically ! ! A22 A(11,9,12) 121.4104 calculate D2E/DX2 analytically ! ! A23 A(9,12,13) 118.0089 calculate D2E/DX2 analytically ! ! A24 A(9,12,14) 123.9821 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 118.009 calculate D2E/DX2 analytically ! ! A26 A(1,14,12) 94.1884 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 84.9348 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 90.7042 calculate D2E/DX2 analytically ! ! A29 A(12,14,15) 121.183 calculate D2E/DX2 analytically ! ! A30 A(12,14,16) 121.4092 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 117.4078 calculate D2E/DX2 analytically ! ! A32 A(2,16,14) 78.0708 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,16) -70.2103 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,16) 109.7897 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,16) 22.2681 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,5) -95.2535 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,6) 84.7465 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,12) 66.8282 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) -172.1942 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) -54.738 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,12) -175.9788 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) -55.0012 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) 62.4551 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,12) -54.442 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) 66.5356 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) -176.0082 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,14) -51.7759 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,8) -180.0 calculate D2E/DX2 analytically ! ! D22 D(1,4,6,9) -88.247 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D24 D(5,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D25 D(5,4,6,9) 91.753 calculate D2E/DX2 analytically ! ! D26 D(4,6,9,10) -63.8438 calculate D2E/DX2 analytically ! ! D27 D(4,6,9,11) 178.8695 calculate D2E/DX2 analytically ! ! D28 D(4,6,9,12) 57.4149 calculate D2E/DX2 analytically ! ! D29 D(7,6,9,10) 175.083 calculate D2E/DX2 analytically ! ! D30 D(7,6,9,11) 57.7964 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,12) -63.6582 calculate D2E/DX2 analytically ! ! D32 D(8,6,9,10) 57.6081 calculate D2E/DX2 analytically ! ! D33 D(8,6,9,11) -59.6785 calculate D2E/DX2 analytically ! ! D34 D(8,6,9,12) 178.8669 calculate D2E/DX2 analytically ! ! D35 D(6,9,12,13) 93.9444 calculate D2E/DX2 analytically ! ! D36 D(6,9,12,14) -86.0556 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) 180.0 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D39 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D41 D(9,12,14,1) 86.6087 calculate D2E/DX2 analytically ! ! D42 D(9,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D43 D(9,12,14,16) 180.0 calculate D2E/DX2 analytically ! ! D44 D(13,12,14,1) -93.3913 calculate D2E/DX2 analytically ! ! D45 D(13,12,14,15) 180.0 calculate D2E/DX2 analytically ! ! D46 D(13,12,14,16) 0.0 calculate D2E/DX2 analytically ! ! D47 D(1,14,16,2) 22.5415 calculate D2E/DX2 analytically ! ! D48 D(12,14,16,2) -72.7997 calculate D2E/DX2 analytically ! ! D49 D(15,14,16,2) 107.2003 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. 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 1.128708 -3.550868 -1.323517 2 1 0 1.279061 -2.491229 -1.170065 3 1 0 2.004366 -4.184723 -1.310646 4 6 0 -0.156094 -4.080890 -1.531383 5 1 0 -0.247528 -5.150929 -1.679795 6 6 0 -1.329623 -3.308178 -1.558568 7 1 0 -1.297883 -2.236822 -1.416457 8 1 0 -2.298032 -3.760017 -1.722020 9 6 0 -1.636931 -3.460562 0.610949 10 1 0 -1.760226 -4.523694 0.457533 11 1 0 -2.528145 -2.848842 0.595090 12 6 0 -0.366453 -2.898447 0.822514 13 1 0 -0.302303 -1.826396 0.970705 14 6 0 0.825970 -3.641515 0.853668 15 1 0 0.821509 -4.713386 0.711961 16 1 0 1.782251 -3.165501 1.019883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081197 0.000000 3 H 1.081071 1.847634 0.000000 4 C 1.405293 2.171922 2.174188 0.000000 5 H 2.140363 3.108746 2.478074 1.084144 0.000000 6 C 2.481439 2.761082 3.456194 1.405344 2.140410 7 H 2.761105 2.601167 3.835409 2.171975 3.108795 8 H 3.456168 3.835371 4.342837 2.174213 2.478101 9 C 3.376252 3.551708 4.180429 2.677177 3.167852 10 H 3.530506 4.002156 4.172950 2.593280 2.692554 11 H 4.188850 4.211707 5.095102 3.415619 3.959282 12 C 2.695665 2.616088 3.438846 2.642585 3.368882 13 H 3.207031 2.743284 4.010858 3.371137 4.252136 14 C 2.200000 2.371485 2.523479 2.616480 3.138337 15 H 2.364104 2.947772 2.401994 2.527519 2.656083 16 H 2.463158 2.346000 2.553333 3.332278 3.917931 6 7 8 9 10 6 C 0.000000 7 H 1.081207 0.000000 8 H 1.081060 1.847644 0.000000 9 C 2.196467 2.392252 2.443250 0.000000 10 H 2.393232 2.992554 2.371263 1.081197 0.000000 11 H 2.507128 2.436069 2.500438 1.081071 1.847634 12 C 2.600986 2.513623 3.308770 1.405293 2.171922 13 H 3.106169 2.618810 3.869443 2.140363 3.108746 14 C 3.252165 3.411360 4.050629 2.481439 2.761082 15 H 3.428889 3.892987 4.069977 2.761105 2.601167 16 H 4.043826 4.035520 4.951787 3.456168 3.835371 11 12 13 14 15 11 H 0.000000 12 C 2.174188 0.000000 13 H 2.478074 1.084144 0.000000 14 C 3.456194 1.405344 2.140410 0.000000 15 H 3.835409 2.171975 3.108795 1.081207 0.000000 16 H 4.342837 2.174213 2.478101 1.081060 1.847644 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 -1.643283 -0.299501 0.262459 2 1 0 -1.539528 0.042197 1.282981 3 1 0 -2.535698 -0.005775 -0.272364 4 6 0 -0.655004 -1.094413 -0.342743 5 1 0 -0.811712 -1.408309 -1.368550 6 6 0 0.524100 -1.507189 0.300935 7 1 0 0.732431 -1.223759 1.323321 8 1 0 1.257496 -2.119393 -0.205055 9 6 0 1.633986 0.293110 -0.291972 10 1 0 1.505228 -0.037698 -1.313234 11 1 0 2.535528 -0.012754 0.220262 12 6 0 0.665517 1.089618 0.342450 13 1 0 0.847110 1.392165 1.367563 14 6 0 -0.524073 1.517809 -0.271163 15 1 0 -0.756958 1.246090 -1.291429 16 1 0 -1.241348 2.130635 0.256711 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3729543 4.0140653 2.4463242 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4643433856 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= 1.04D-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=4724615. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.571958588 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0030 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 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. 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700934. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-02 8.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-05 7.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 5.99D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.96D-10 4.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-12 3.53D-07. 34 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-14 2.28D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 304 with 51 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. ********************************************************************** 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 -- -11.17868 -11.17696 -11.17355 -11.17163 -11.16030 Alpha occ. eigenvalues -- -11.15992 -1.09109 -1.01968 -0.94949 -0.86716 Alpha occ. eigenvalues -- -0.76167 -0.75197 -0.64953 -0.63370 -0.61252 Alpha occ. eigenvalues -- -0.57614 -0.53907 -0.51482 -0.50291 -0.49817 Alpha occ. eigenvalues -- -0.47646 -0.29092 -0.27929 Alpha virt. eigenvalues -- 0.13594 0.18234 0.26586 0.27510 0.28076 Alpha virt. eigenvalues -- 0.29039 0.32935 0.34190 0.36460 0.36958 Alpha virt. eigenvalues -- 0.38228 0.38709 0.41802 0.52268 0.55119 Alpha virt. eigenvalues -- 0.56902 0.59950 0.89227 0.89295 0.92432 Alpha virt. eigenvalues -- 0.95041 0.96845 1.00127 1.03018 1.04424 Alpha virt. eigenvalues -- 1.05299 1.08439 1.12255 1.15393 1.18168 Alpha virt. eigenvalues -- 1.22181 1.27449 1.30153 1.31487 1.34115 Alpha virt. eigenvalues -- 1.35363 1.36438 1.40918 1.41554 1.41888 Alpha virt. eigenvalues -- 1.47787 1.54649 1.61147 1.63629 1.71333 Alpha virt. eigenvalues -- 1.77029 1.82599 2.14096 2.15578 2.26615 Alpha virt. eigenvalues -- 2.73650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.344998 0.397095 0.389171 0.456220 -0.037997 -0.089409 2 H 0.397095 0.456129 -0.020821 -0.047826 0.001692 0.001691 3 H 0.389171 -0.020821 0.457431 -0.044965 -0.001069 0.002168 4 C 0.456220 -0.047826 -0.044965 5.324797 0.402498 0.456891 5 H -0.037997 0.001692 -0.001069 0.402498 0.456114 -0.037668 6 C -0.089409 0.001691 0.002168 0.456891 -0.037668 5.361678 7 H 0.001605 0.001257 0.000007 -0.048068 0.001703 0.398216 8 H 0.002173 0.000004 -0.000040 -0.044784 -0.001077 0.389721 9 C -0.011358 0.000340 0.000045 -0.048653 0.000303 0.048211 10 H 0.000349 0.000014 -0.000001 -0.004389 0.000618 -0.014645 11 H 0.000046 -0.000001 0.000000 0.000955 -0.000006 -0.005242 12 C -0.046427 -0.004288 0.000944 -0.088266 0.000694 -0.060460 13 H 0.000395 0.000544 -0.000006 0.000685 0.000003 0.000310 14 C 0.044296 -0.014847 -0.005000 -0.058253 0.000426 -0.016972 15 H -0.015978 0.001105 -0.000626 -0.006123 0.000549 0.000535 16 H -0.006189 -0.000938 -0.000513 0.000927 -0.000008 0.000121 7 8 9 10 11 12 1 C 0.001605 0.002173 -0.011358 0.000349 0.000046 -0.046427 2 H 0.001257 0.000004 0.000340 0.000014 -0.000001 -0.004288 3 H 0.000007 -0.000040 0.000045 -0.000001 0.000000 0.000944 4 C -0.048068 -0.044784 -0.048653 -0.004389 0.000955 -0.088266 5 H 0.001703 -0.001077 0.000303 0.000618 -0.000006 0.000694 6 C 0.398216 0.389721 0.048211 -0.014645 -0.005242 -0.060460 7 H 0.459083 -0.020617 -0.015461 0.001069 -0.000483 -0.005983 8 H -0.020617 0.457426 -0.006622 -0.000798 -0.000636 0.000890 9 C -0.015461 -0.006622 5.346283 0.396489 0.388687 0.453279 10 H 0.001069 -0.000798 0.396489 0.455961 -0.020743 -0.047568 11 H -0.000483 -0.000636 0.388687 -0.020743 0.456253 -0.044824 12 C -0.005983 0.000890 0.453279 -0.047568 -0.044824 5.324967 13 H 0.000598 -0.000007 -0.038266 0.001692 -0.001056 0.402541 14 C 0.000544 0.000122 -0.089392 0.001660 0.002167 0.459652 15 H 0.000018 -0.000004 0.001650 0.001256 0.000006 -0.048350 16 H -0.000003 0.000000 0.002177 0.000004 -0.000040 -0.044936 13 14 15 16 1 C 0.000395 0.044296 -0.015978 -0.006189 2 H 0.000544 -0.014847 0.001105 -0.000938 3 H -0.000006 -0.005000 -0.000626 -0.000513 4 C 0.000685 -0.058253 -0.006123 0.000927 5 H 0.000003 0.000426 0.000549 -0.000008 6 C 0.000310 -0.016972 0.000535 0.000121 7 H 0.000598 0.000544 0.000018 -0.000003 8 H -0.000007 0.000122 -0.000004 0.000000 9 C -0.038266 -0.089392 0.001650 0.002177 10 H 0.001692 0.001660 0.001256 0.000004 11 H -0.001056 0.002167 0.000006 -0.000040 12 C 0.402541 0.459652 -0.048350 -0.044936 13 H 0.456031 -0.037376 0.001702 -0.001097 14 C -0.037376 5.360425 0.399002 0.390215 15 H 0.001702 0.399002 0.459752 -0.020762 16 H -0.001097 0.390215 -0.020762 0.458644 Mulliken charges: 1 1 C -0.428991 2 H 0.228849 3 H 0.223274 4 C -0.251648 5 H 0.213222 6 C -0.435146 7 H 0.226516 8 H 0.224250 9 C -0.427713 10 H 0.229031 11 H 0.224917 12 C -0.251866 13 H 0.213308 14 C -0.436669 15 H 0.226267 16 H 0.222399 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023133 4 C -0.038427 6 C 0.015619 9 C 0.026235 12 C -0.038558 14 C 0.011998 APT charges: 1 1 C -0.833465 2 H 0.343172 3 H 0.526651 4 C -0.519258 5 H 0.469718 6 C -0.835969 7 H 0.340002 8 H 0.509662 9 C -0.828245 10 H 0.343267 11 H 0.526136 12 C -0.519884 13 H 0.470364 14 C -0.841423 15 H 0.338456 16 H 0.510816 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036358 4 C -0.049540 6 C 0.013694 9 C 0.041158 12 C -0.049520 14 C 0.007850 Electronic spatial extent (au): = 576.4829 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0471 Y= -0.0306 Z= 0.0009 Tot= 0.0562 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.5396 YY= -44.2587 ZZ= -36.7248 XY= -4.9968 XZ= 1.3616 YZ= 2.6220 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9681 YY= -4.7510 ZZ= 2.7829 XY= -4.9968 XZ= 1.3616 YZ= 2.6220 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2207 YYY= -0.1479 ZZZ= 0.0079 XYY= 0.0832 XXY= -0.0144 XXZ= -0.0660 XZZ= -0.0207 YZZ= -0.0030 YYZ= 0.0829 XYZ= -0.0304 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -342.4954 YYYY= -372.8459 ZZZZ= -92.2117 XXXY= -20.2537 XXXZ= 9.3478 YYYX= -22.2203 YYYZ= 13.5194 ZZZX= 2.8353 ZZZY= 5.5787 XXYY= -120.7905 XXZZ= -74.0655 YYZZ= -73.2665 XXYZ= 4.6117 YYXZ= 0.8786 ZZXY= -2.3474 N-N= 2.294643433856D+02 E-N=-9.968764025784D+02 KE= 2.308751124790D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.042 -5.393 68.228 -0.281 0.216 49.110 Calling FoFJK, ICntrl= 100147 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 -0.034613816 -0.011064514 0.031843012 2 1 0.001250454 -0.006394581 -0.019157839 3 1 -0.005106512 0.004698547 -0.007354892 4 6 0.007708001 0.019753241 -0.063725426 5 1 0.000519866 0.006222063 0.001607780 6 6 0.017847207 -0.019157355 0.035366894 7 1 0.000799837 -0.006663922 -0.018734873 8 1 0.007594209 0.003931143 -0.009891082 9 6 0.033261545 0.013819098 -0.033589147 10 1 -0.001437576 0.006400213 0.018188249 11 1 0.005086265 -0.004614225 0.008199053 12 6 -0.003920963 -0.020047611 0.063826229 13 1 -0.000481673 -0.006245054 -0.001592464 14 6 -0.019825701 0.016754762 -0.033913373 15 1 -0.001200201 0.006642574 0.020000779 16 1 -0.007480942 -0.004034380 0.008927098 ------------------------------------------------------------------- Cartesian Forces: Max 0.063826229 RMS 0.020294555 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035121268 RMS 0.009566174 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06388 0.00708 0.00865 0.01256 0.01487 Eigenvalues --- 0.01528 0.01589 0.02205 0.02928 0.03064 Eigenvalues --- 0.03579 0.03805 0.04612 0.05198 0.05534 Eigenvalues --- 0.05701 0.06012 0.06188 0.06216 0.06661 Eigenvalues --- 0.06935 0.08118 0.10080 0.10456 0.13915 Eigenvalues --- 0.14359 0.14565 0.16613 0.29500 0.33191 Eigenvalues --- 0.35033 0.37020 0.37121 0.38003 0.38099 Eigenvalues --- 0.38164 0.38328 0.38364 0.38535 0.40511 Eigenvalues --- 0.44178 0.48546 Eigenvectors required to have negative eigenvalues: R10 R4 D43 D2 R7 1 -0.53848 0.45291 -0.17150 -0.16956 0.15761 R15 R13 R3 D46 D24 1 -0.15471 0.15394 -0.15072 -0.14874 -0.14524 RFO step: Lambda0=2.532430318D-05 Lambda=-4.40421345D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05762933 RMS(Int)= 0.00335080 Iteration 2 RMS(Cart)= 0.00253373 RMS(Int)= 0.00212950 Iteration 3 RMS(Cart)= 0.00000703 RMS(Int)= 0.00212949 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00212949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04317 -0.00788 0.00000 -0.02144 -0.02111 2.02205 R2 2.04293 -0.00698 0.00000 -0.01447 -0.01447 2.02845 R3 2.65562 -0.03194 0.00000 -0.05107 -0.05075 2.60487 R4 4.15740 0.01634 0.00000 -0.00727 -0.00609 4.15131 R5 4.43330 0.00901 0.00000 0.10650 0.10557 4.53887 R6 2.04874 -0.00641 0.00000 -0.01532 -0.01532 2.03341 R7 2.65572 -0.03321 0.00000 -0.06408 -0.06428 2.59144 R8 2.04318 -0.00904 0.00000 -0.01902 -0.01902 2.02417 R9 2.04291 -0.00695 0.00000 -0.01477 -0.01477 2.02814 R10 4.15072 0.02315 0.00000 0.05396 0.05374 4.20446 R11 2.04317 -0.00871 0.00000 -0.01853 -0.01853 2.02464 R12 2.04293 -0.00692 0.00000 -0.01488 -0.01488 2.02805 R13 2.65562 -0.03128 0.00000 -0.06234 -0.06267 2.59295 R14 2.04874 -0.00642 0.00000 -0.01537 -0.01537 2.03337 R15 2.65572 -0.03512 0.00000 -0.05603 -0.05585 2.59987 R16 2.04318 -0.00920 0.00000 -0.01872 -0.01872 2.02446 R17 2.04291 -0.00932 0.00000 -0.01874 -0.01893 2.02398 A1 2.04913 -0.00057 0.00000 -0.00763 -0.01048 2.03866 A2 2.11504 0.00361 0.00000 0.01675 0.01118 2.12622 A3 1.48977 -0.00275 0.00000 0.02769 0.02725 1.51701 A4 2.11901 -0.00304 0.00000 -0.00912 -0.01375 2.10526 A5 1.64639 0.00202 0.00000 0.03537 0.03537 1.68176 A6 1.57583 0.01057 0.00000 0.08630 0.08678 1.66261 A7 1.45114 0.00414 0.00000 -0.02069 -0.02032 1.43082 A8 2.05964 0.00210 0.00000 0.00485 0.00444 2.06408 A9 2.16390 -0.00432 0.00000 -0.01775 -0.02256 2.14133 A10 2.05965 0.00222 0.00000 0.01290 0.01235 2.07200 A11 2.11504 0.00220 0.00000 0.00203 -0.00392 2.11112 A12 2.11899 -0.00234 0.00000 -0.00385 -0.00963 2.10936 A13 1.63041 0.00277 0.00000 0.04007 0.04102 1.67143 A14 2.04915 0.00014 0.00000 0.00181 -0.00532 2.04383 A15 1.51379 0.00223 0.00000 0.05018 0.05036 1.56415 A16 1.56581 0.01139 0.00000 0.09120 0.09024 1.65605 A17 1.51479 0.00419 0.00000 0.05800 0.05776 1.57255 A18 1.63243 0.00322 0.00000 0.04407 0.04341 1.67584 A19 1.56526 0.00860 0.00000 0.07311 0.07423 1.63949 A20 2.04913 -0.00008 0.00000 0.00029 -0.00479 2.04434 A21 2.11504 0.00245 0.00000 0.00422 -0.00358 2.11146 A22 2.11901 -0.00237 0.00000 -0.00451 -0.00948 2.10953 A23 2.05964 0.00239 0.00000 0.00976 0.00919 2.06883 A24 2.16390 -0.00514 0.00000 -0.02220 -0.02745 2.13644 A25 2.05965 0.00275 0.00000 0.01244 0.01186 2.07151 A26 1.64390 0.00267 0.00000 0.04286 0.04396 1.68786 A27 1.48239 0.00497 0.00000 0.07178 0.07129 1.55368 A28 1.58309 0.00167 0.00000 0.03501 0.03529 1.61838 A29 2.11504 0.00256 0.00000 0.00507 -0.00058 2.11446 A30 2.11899 -0.00294 0.00000 -0.00874 -0.01165 2.10734 A31 2.04915 0.00038 0.00000 0.00367 -0.00075 2.04840 A32 1.36259 0.00033 0.00000 -0.02677 -0.02681 1.33579 D1 -1.22540 -0.00413 0.00000 -0.06628 -0.06566 -1.29106 D2 1.91619 0.00711 0.00000 0.10472 0.10626 2.02245 D3 0.38865 -0.00324 0.00000 -0.01165 -0.01172 0.37693 D4 3.14159 -0.00301 0.00000 -0.07040 -0.07139 3.07020 D5 0.00000 -0.01341 0.00000 -0.18810 -0.18821 -0.18821 D6 0.00000 0.00868 0.00000 0.10748 0.10700 0.10700 D7 3.14159 -0.00171 0.00000 -0.01022 -0.00983 3.13176 D8 -1.66249 0.00001 0.00000 0.01356 0.01391 -1.64858 D9 1.47911 -0.01038 0.00000 -0.10414 -0.10291 1.37619 D10 1.16637 -0.00151 0.00000 -0.00675 -0.00609 1.16028 D11 -3.00536 0.00106 0.00000 -0.00190 -0.00118 -3.00654 D12 -0.95536 0.00112 0.00000 -0.00379 -0.00303 -0.95839 D13 -3.07141 -0.00231 0.00000 -0.01507 -0.01569 -3.08710 D14 -0.95995 0.00026 0.00000 -0.01021 -0.01078 -0.97074 D15 1.09005 0.00032 0.00000 -0.01211 -0.01264 1.07741 D16 -0.95019 -0.00428 0.00000 -0.01443 -0.01344 -0.96364 D17 1.16127 -0.00171 0.00000 -0.00958 -0.00853 1.15273 D18 -3.07192 -0.00165 0.00000 -0.01147 -0.01039 -3.08231 D19 -0.90366 -0.00037 0.00000 0.01667 0.01671 -0.88695 D20 0.00000 0.01973 0.00000 0.21978 0.21894 0.21894 D21 3.14159 0.00047 0.00000 0.00548 0.00541 -3.13618 D22 -1.54020 0.01536 0.00000 0.13682 0.13554 -1.40466 D23 -3.14159 0.00933 0.00000 0.10208 0.10161 -3.03998 D24 0.00000 -0.00993 0.00000 -0.11222 -0.11191 -0.11191 D25 1.60139 0.00496 0.00000 0.01912 0.01821 1.61960 D26 -1.11429 0.00172 0.00000 0.01208 0.00988 -1.10441 D27 3.12186 0.00173 0.00000 0.01082 0.00952 3.13139 D28 1.00208 0.00341 0.00000 0.00892 0.00654 1.00862 D29 3.05578 -0.00047 0.00000 0.00950 0.00960 3.06538 D30 1.00874 -0.00047 0.00000 0.00824 0.00924 1.01798 D31 -1.11105 0.00122 0.00000 0.00634 0.00626 -1.10479 D32 1.00545 0.00022 0.00000 0.01556 0.01486 1.02031 D33 -1.04159 0.00023 0.00000 0.01430 0.01450 -1.02709 D34 3.12182 0.00191 0.00000 0.01240 0.01152 3.13333 D35 1.63964 -0.00209 0.00000 -0.02247 -0.02274 1.61690 D36 -1.50195 0.00860 0.00000 0.10125 0.10032 -1.40164 D37 3.14159 0.00792 0.00000 0.08956 0.08946 -3.05213 D38 0.00000 0.01860 0.00000 0.21328 0.21252 0.21252 D39 0.00000 -0.01104 0.00000 -0.11868 -0.11820 -0.11820 D40 3.14159 -0.00036 0.00000 0.00504 0.00485 -3.13674 D41 1.51161 -0.01058 0.00000 -0.10810 -0.10759 1.40402 D42 0.00000 -0.01810 0.00000 -0.21804 -0.21774 -0.21774 D43 3.14159 -0.00729 0.00000 -0.04146 -0.04079 3.10081 D44 -1.62999 0.00010 0.00000 0.01562 0.01565 -1.61433 D45 3.14159 -0.00742 0.00000 -0.09432 -0.09450 3.04709 D46 0.00000 0.00339 0.00000 0.08226 0.08245 0.08245 D47 0.39342 -0.00289 0.00000 -0.00993 -0.00979 0.38364 D48 -1.27059 -0.00685 0.00000 -0.08114 -0.08167 -1.35227 D49 1.87100 0.00356 0.00000 0.08903 0.08879 1.95978 Item Value Threshold Converged? Maximum Force 0.035121 0.000450 NO RMS Force 0.009566 0.000300 NO Maximum Displacement 0.192025 0.001800 NO RMS Displacement 0.059234 0.001200 NO Predicted change in Energy=-3.112047D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.077637 -3.557910 -1.315045 2 1 0 1.234909 -2.505425 -1.203276 3 1 0 1.953449 -4.177845 -1.344118 4 6 0 -0.162230 -4.079642 -1.616079 5 1 0 -0.242422 -5.139872 -1.781410 6 6 0 -1.309702 -3.329538 -1.581395 7 1 0 -1.267911 -2.261466 -1.511951 8 1 0 -2.260900 -3.767384 -1.816701 9 6 0 -1.587103 -3.447188 0.623009 10 1 0 -1.710780 -4.509092 0.552662 11 1 0 -2.479298 -2.851668 0.656093 12 6 0 -0.361932 -2.895781 0.901669 13 1 0 -0.298130 -1.831401 1.045980 14 6 0 0.802179 -3.628018 0.863267 15 1 0 0.782439 -4.697701 0.807852 16 1 0 1.748443 -3.162065 1.049294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070024 0.000000 3 H 1.073411 1.825685 0.000000 4 C 1.378439 2.144892 2.135346 0.000000 5 H 2.112500 3.075233 2.436918 1.076036 0.000000 6 C 2.412982 2.701329 3.379952 1.371331 2.111019 7 H 2.687217 2.533555 3.752044 2.130525 3.067484 8 H 3.382508 3.766896 4.260580 2.131236 2.441152 9 C 3.296839 3.490842 4.115696 2.728328 3.233354 10 H 3.488315 3.971786 4.139332 2.699236 2.828754 11 H 4.127462 4.168029 5.040717 3.469797 4.022551 12 C 2.724811 2.670781 3.471057 2.789348 3.499877 13 H 3.232337 2.804223 4.035836 3.487064 4.352381 14 C 2.196778 2.391248 2.549564 2.698371 3.220436 15 H 2.427541 3.009226 2.504494 2.673918 2.819598 16 H 2.489332 2.401867 2.608114 3.405412 3.985994 6 7 8 9 10 6 C 0.000000 7 H 1.071143 0.000000 8 H 1.073245 1.829396 0.000000 9 C 2.224902 2.462900 2.551217 0.000000 10 H 2.471116 3.083924 2.542960 1.071394 0.000000 11 H 2.569566 2.552687 2.645930 1.073196 1.829856 12 C 2.692958 2.654942 3.428601 1.372131 2.131659 13 H 3.189168 2.769195 3.974347 2.109768 3.067405 14 C 3.244303 3.434297 4.072358 2.408130 2.680994 15 H 3.457951 3.939627 4.125006 2.685643 2.513331 16 H 4.037428 4.058256 4.965397 3.374741 3.745309 11 12 13 14 15 11 H 0.000000 12 C 2.132015 0.000000 13 H 2.439354 1.076012 0.000000 14 C 3.378421 1.375791 2.114686 0.000000 15 H 3.750972 2.136657 3.072460 1.071300 0.000000 16 H 4.257316 2.132225 2.441135 1.071043 1.830201 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 -1.264506 1.021544 0.254103 2 1 0 -0.976271 1.154235 1.275996 3 1 0 -1.649762 1.883811 -0.256079 4 6 0 -1.338788 -0.227683 -0.323831 5 1 0 -1.699054 -0.300627 -1.335137 6 6 0 -0.850437 -1.355449 0.284616 7 1 0 -0.568955 -1.346010 1.318070 8 1 0 -0.919515 -2.313272 -0.194610 9 6 0 1.273740 -1.012985 -0.281756 10 1 0 1.013867 -1.101623 -1.317369 11 1 0 1.661823 -1.888755 0.202153 12 6 0 1.337035 0.214618 0.327939 13 1 0 1.682605 0.265870 1.345660 14 6 0 0.844676 1.356519 -0.260657 15 1 0 0.570378 1.372180 -1.296127 16 1 0 0.874556 2.294803 0.254962 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5529950 3.8485321 2.4191099 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 230.1878032918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\retry\b)\chair TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.906445 -0.000199 -0.002080 0.422319 Ang= -49.96 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=4724575. 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) = -231.602765452 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0015 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 -0.006829156 -0.007099051 0.029010542 2 1 0.001230836 0.001415739 -0.013471955 3 1 0.000835637 0.001917077 -0.004343671 4 6 0.006369343 0.004674460 -0.033150880 5 1 -0.000174327 0.000340847 0.000595389 6 6 -0.005003165 -0.006404171 0.023429303 7 1 -0.000224544 0.000084912 -0.009189889 8 1 0.000538456 0.002069685 -0.004672624 9 6 0.004150619 0.006372135 -0.024618997 10 1 -0.001964706 0.000131400 0.008698189 11 1 -0.000788362 -0.001920360 0.003710477 12 6 -0.002875181 -0.003935369 0.033647256 13 1 0.000285074 -0.000304849 -0.000835156 14 6 0.003611594 0.004706276 -0.028326258 15 1 -0.000026853 0.000073278 0.011402071 16 1 0.000864733 -0.002122009 0.008116205 ------------------------------------------------------------------- Cartesian Forces: Max 0.033647256 RMS 0.011172609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009619973 RMS 0.002872464 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.06375 0.00750 0.01052 0.01294 0.01463 Eigenvalues --- 0.01516 0.01602 0.02197 0.02919 0.03053 Eigenvalues --- 0.03568 0.03787 0.04595 0.05178 0.05518 Eigenvalues --- 0.05687 0.05993 0.06155 0.06203 0.06623 Eigenvalues --- 0.06911 0.08076 0.09661 0.10385 0.13786 Eigenvalues --- 0.14236 0.14449 0.16534 0.29461 0.33181 Eigenvalues --- 0.35022 0.37015 0.37120 0.38002 0.38098 Eigenvalues --- 0.38162 0.38328 0.38364 0.38538 0.40468 Eigenvalues --- 0.44174 0.49284 Eigenvectors required to have negative eigenvalues: R10 R4 D2 D43 R7 1 0.54131 -0.45334 0.16990 0.16989 -0.15678 R13 R15 R3 D46 D21 1 -0.15589 0.15456 0.15321 0.14591 0.14357 RFO step: Lambda0=2.264137731D-09 Lambda=-1.82037990D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.868 Iteration 1 RMS(Cart)= 0.02935344 RMS(Int)= 0.00277839 Iteration 2 RMS(Cart)= 0.00198679 RMS(Int)= 0.00203018 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00203017 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00203017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02205 -0.00039 0.00000 -0.00037 -0.00016 2.02189 R2 2.02845 -0.00031 0.00000 0.00032 0.00032 2.02877 R3 2.60487 0.00061 0.00000 0.00820 0.00810 2.61297 R4 4.15131 0.00196 0.00000 -0.11395 -0.11365 4.03766 R5 4.53887 0.00507 0.00000 0.12295 0.12277 4.66165 R6 2.03341 -0.00041 0.00000 -0.00159 -0.00159 2.03182 R7 2.59144 0.00239 0.00000 0.01946 0.01942 2.61086 R8 2.02417 -0.00052 0.00000 0.00062 0.00062 2.02479 R9 2.02814 -0.00030 0.00000 0.00046 0.00046 2.02860 R10 4.20446 0.00472 0.00000 -0.11162 -0.11186 4.09260 R11 2.02464 -0.00047 0.00000 0.00039 0.00039 2.02503 R12 2.02805 -0.00030 0.00000 0.00042 0.00042 2.02847 R13 2.59295 0.00213 0.00000 0.01795 0.01806 2.61101 R14 2.03337 -0.00040 0.00000 -0.00157 -0.00157 2.03180 R15 2.59987 0.00125 0.00000 0.01289 0.01293 2.61280 R16 2.02446 -0.00066 0.00000 0.00018 0.00018 2.02465 R17 2.02398 -0.00043 0.00000 0.00161 0.00170 2.02567 A1 2.03866 -0.00089 0.00000 -0.00987 -0.01423 2.02443 A2 2.12622 0.00011 0.00000 -0.01479 -0.02181 2.10441 A3 1.51701 0.00048 0.00000 0.05971 0.06058 1.57759 A4 2.10526 -0.00034 0.00000 -0.00375 -0.00808 2.09718 A5 1.68176 0.00152 0.00000 0.03688 0.03645 1.71821 A6 1.66261 0.00434 0.00000 0.06586 0.06688 1.72949 A7 1.43082 -0.00017 0.00000 -0.05937 -0.05958 1.37124 A8 2.06408 0.00011 0.00000 0.00555 0.00528 2.06937 A9 2.14133 -0.00060 0.00000 -0.01895 -0.02340 2.11793 A10 2.07200 -0.00001 0.00000 0.00296 0.00285 2.07485 A11 2.11112 -0.00045 0.00000 -0.01526 -0.02074 2.09038 A12 2.10936 -0.00022 0.00000 -0.00779 -0.01242 2.09695 A13 1.67143 0.00172 0.00000 0.04442 0.04546 1.71689 A14 2.04383 -0.00100 0.00000 -0.01146 -0.01715 2.02668 A15 1.56415 0.00197 0.00000 0.05587 0.05599 1.62014 A16 1.65605 0.00430 0.00000 0.06570 0.06536 1.72141 A17 1.57255 0.00250 0.00000 0.05508 0.05566 1.62820 A18 1.67584 0.00186 0.00000 0.04179 0.04137 1.71721 A19 1.63949 0.00339 0.00000 0.06407 0.06482 1.70431 A20 2.04434 -0.00096 0.00000 -0.01103 -0.01552 2.02882 A21 2.11146 -0.00051 0.00000 -0.01471 -0.02098 2.09049 A22 2.10953 -0.00010 0.00000 -0.00696 -0.01123 2.09830 A23 2.06883 0.00027 0.00000 0.00320 0.00283 2.07166 A24 2.13644 -0.00089 0.00000 -0.01841 -0.02278 2.11367 A25 2.07151 0.00006 0.00000 0.00386 0.00347 2.07498 A26 1.68786 0.00189 0.00000 0.04344 0.04420 1.73205 A27 1.55368 0.00285 0.00000 0.06699 0.06765 1.62133 A28 1.61838 0.00144 0.00000 0.05525 0.05506 1.67344 A29 2.11446 -0.00007 0.00000 -0.01125 -0.01741 2.09706 A30 2.10734 -0.00048 0.00000 -0.00713 -0.01107 2.09627 A31 2.04840 -0.00052 0.00000 -0.01021 -0.01602 2.03238 A32 1.33579 -0.00100 0.00000 -0.05176 -0.05124 1.28454 D1 -1.29106 -0.00252 0.00000 -0.07402 -0.07293 -1.36400 D2 2.02245 0.00482 0.00000 0.11189 0.11133 2.13379 D3 0.37693 -0.00057 0.00000 -0.00265 -0.00262 0.37431 D4 3.07020 -0.00305 0.00000 -0.09769 -0.09686 2.97334 D5 -0.18821 -0.00811 0.00000 -0.20267 -0.20146 -0.38967 D6 0.10700 0.00462 0.00000 0.09586 0.09571 0.20271 D7 3.13176 -0.00043 0.00000 -0.00912 -0.00888 3.12288 D8 -1.64858 0.00021 0.00000 0.01232 0.01225 -1.63633 D9 1.37619 -0.00484 0.00000 -0.09266 -0.09235 1.28385 D10 1.16028 0.00011 0.00000 -0.01221 -0.01110 1.14918 D11 -3.00654 0.00049 0.00000 -0.01280 -0.01241 -3.01895 D12 -0.95839 0.00011 0.00000 -0.01973 -0.01907 -0.97746 D13 -3.08710 -0.00074 0.00000 -0.01647 -0.01598 -3.10309 D14 -0.97074 -0.00036 0.00000 -0.01706 -0.01729 -0.98803 D15 1.07741 -0.00074 0.00000 -0.02399 -0.02395 1.05346 D16 -0.96364 -0.00001 0.00000 -0.00141 -0.00041 -0.96405 D17 1.15273 0.00037 0.00000 -0.00201 -0.00173 1.15100 D18 -3.08231 -0.00001 0.00000 -0.00893 -0.00838 -3.09069 D19 -0.88695 0.00061 0.00000 0.02372 0.02413 -0.86283 D20 0.21894 0.00955 0.00000 0.19475 0.19348 0.41243 D21 -3.13618 0.00016 0.00000 0.00059 0.00105 -3.13513 D22 -1.40466 0.00627 0.00000 0.10429 0.10422 -1.30045 D23 -3.03998 0.00449 0.00000 0.08947 0.08872 -2.95126 D24 -0.11191 -0.00491 0.00000 -0.10469 -0.10372 -0.21564 D25 1.61960 0.00120 0.00000 -0.00099 -0.00055 1.61905 D26 -1.10441 -0.00038 0.00000 0.00536 0.00395 -1.10045 D27 3.13139 0.00019 0.00000 0.00753 0.00686 3.13825 D28 1.00862 -0.00054 0.00000 -0.00213 -0.00354 1.00508 D29 3.06538 -0.00024 0.00000 0.01200 0.01167 3.07705 D30 1.01798 0.00032 0.00000 0.01417 0.01458 1.03256 D31 -1.10479 -0.00041 0.00000 0.00451 0.00418 -1.10060 D32 1.02031 0.00042 0.00000 0.01594 0.01544 1.03575 D33 -1.02709 0.00099 0.00000 0.01811 0.01835 -1.00873 D34 3.13333 0.00026 0.00000 0.00844 0.00795 3.14128 D35 1.61690 -0.00105 0.00000 -0.01639 -0.01621 1.60069 D36 -1.40164 0.00433 0.00000 0.09181 0.09147 -1.31017 D37 -3.05213 0.00388 0.00000 0.08536 0.08447 -2.96766 D38 0.21252 0.00926 0.00000 0.19356 0.19215 0.40467 D39 -0.11820 -0.00531 0.00000 -0.10395 -0.10314 -0.22134 D40 -3.13674 0.00007 0.00000 0.00425 0.00454 -3.13220 D41 1.40402 -0.00512 0.00000 -0.10270 -0.10220 1.30182 D42 -0.21774 -0.00962 0.00000 -0.20648 -0.20553 -0.42327 D43 3.10081 -0.00236 0.00000 -0.01222 -0.01220 3.08861 D44 -1.61433 0.00025 0.00000 0.00571 0.00572 -1.60861 D45 3.04709 -0.00425 0.00000 -0.09807 -0.09761 2.94949 D46 0.08245 0.00301 0.00000 0.09618 0.09573 0.17818 D47 0.38364 -0.00045 0.00000 0.00089 0.00059 0.38423 D48 -1.35227 -0.00347 0.00000 -0.08276 -0.08317 -1.43544 D49 1.95978 0.00348 0.00000 0.10448 0.10340 2.06318 Item Value Threshold Converged? Maximum Force 0.009620 0.000450 NO RMS Force 0.002872 0.000300 NO Maximum Displacement 0.106723 0.001800 NO RMS Displacement 0.030014 0.001200 NO Predicted change in Energy=-1.260374D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.062014 -3.567791 -1.280753 2 1 0 1.217117 -2.509830 -1.242982 3 1 0 1.947433 -4.170920 -1.350316 4 6 0 -0.162986 -4.085994 -1.658600 5 1 0 -0.240752 -5.143279 -1.837885 6 6 0 -1.321046 -3.339163 -1.558687 7 1 0 -1.265481 -2.269135 -1.556209 8 1 0 -2.262758 -3.762828 -1.852048 9 6 0 -1.575474 -3.437889 0.589759 10 1 0 -1.700389 -4.502185 0.588037 11 1 0 -2.473269 -2.854745 0.668096 12 6 0 -0.357445 -2.890550 0.944558 13 1 0 -0.293909 -1.828322 1.098335 14 6 0 0.811563 -3.621486 0.840474 15 1 0 0.780733 -4.692175 0.864241 16 1 0 1.753297 -3.165704 1.073830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069937 0.000000 3 H 1.073579 1.817719 0.000000 4 C 1.382724 2.135817 2.134507 0.000000 5 H 2.118905 3.068281 2.443636 1.075195 0.000000 6 C 2.410081 2.688816 3.379082 1.381609 2.121279 7 H 2.679480 2.513829 3.739251 2.127664 3.064330 8 H 3.379131 3.748399 4.259576 2.133284 2.448337 9 C 3.236052 3.466814 4.088044 2.733182 3.253198 10 H 3.463573 3.979189 4.144099 2.753943 2.902867 11 H 4.099350 4.170148 5.034770 3.502413 4.062199 12 C 2.724983 2.722045 3.495463 2.871121 3.581954 13 H 3.244124 2.868697 4.062914 3.565798 4.428674 14 C 2.136636 2.396047 2.528169 2.722294 3.255277 15 H 2.438106 3.064874 2.556787 2.760940 2.923767 16 H 2.486687 2.466836 2.631470 3.461972 4.045383 6 7 8 9 10 6 C 0.000000 7 H 1.071473 0.000000 8 H 1.073487 1.820221 0.000000 9 C 2.165710 2.463182 2.557414 0.000000 10 H 2.470818 3.126251 2.610923 1.071602 0.000000 11 H 2.553594 2.597927 2.687016 1.073420 1.821486 12 C 2.719562 2.732128 3.494580 1.381687 2.127903 13 H 3.224503 2.860922 4.040227 2.119378 3.064005 14 C 3.222375 3.447761 4.089144 2.407179 2.673810 15 H 3.481192 3.989574 4.183868 2.683335 2.503668 16 H 4.051151 4.102922 5.004600 3.374779 3.734987 11 12 13 14 15 11 H 0.000000 12 C 2.134110 0.000000 13 H 2.447092 1.075180 0.000000 14 C 3.377533 1.382635 2.122262 0.000000 15 H 3.742079 2.132546 3.067786 1.071397 0.000000 16 H 4.257368 2.132523 2.445454 1.071941 1.822066 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 -1.085612 1.166867 0.251144 2 1 0 -0.842013 1.244954 1.290050 3 1 0 -1.398030 2.075163 -0.228403 4 6 0 -1.402827 -0.057900 -0.306751 5 1 0 -1.793342 -0.080993 -1.308253 6 6 0 -0.994591 -1.241348 0.277747 7 1 0 -0.769573 -1.267588 1.324997 8 1 0 -1.246683 -2.181390 -0.175182 9 6 0 1.096873 -1.162893 -0.278961 10 1 0 0.882866 -1.205340 -1.328118 11 1 0 1.415105 -2.080554 0.178046 12 6 0 1.398949 0.049335 0.311217 13 1 0 1.767694 0.054205 1.321175 14 6 0 0.988662 1.241742 -0.255803 15 1 0 0.785677 1.296347 -1.306378 16 1 0 1.189573 2.170377 0.240511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5739356 3.8381248 2.4109740 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9004621103 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= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\retry\b)\chair TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997909 -0.000682 -0.005237 0.064416 Ang= -7.41 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=4724575. 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) = -231.614541467 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004630017 -0.004811541 0.016996441 2 1 0.001294392 0.001337486 -0.007641977 3 1 0.000926723 0.001053823 -0.002094175 4 6 0.001007320 0.006677535 -0.012878471 5 1 -0.000300298 -0.000066030 0.000543277 6 6 0.001125960 -0.006321164 0.012692784 7 1 -0.000946720 0.000276179 -0.003707583 8 1 -0.000465364 0.001080039 -0.001293833 9 6 0.005704825 0.005820601 -0.012485352 10 1 -0.001811222 -0.000049183 0.003305258 11 1 -0.000949923 -0.001081407 0.001266297 12 6 -0.003300457 -0.006631573 0.012587000 13 1 0.000295080 0.000101983 -0.000727030 14 6 0.000315909 0.004308746 -0.016791543 15 1 0.000608273 -0.000163121 0.005170308 16 1 0.001125518 -0.001532373 0.005058597 ------------------------------------------------------------------- Cartesian Forces: Max 0.016996441 RMS 0.005853626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003968897 RMS 0.001313788 Search for a saddle point. Step number 3 out of a maximum of 100 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 --- -0.06329 0.00762 0.01199 0.01344 0.01503 Eigenvalues --- 0.01536 0.01602 0.02173 0.02891 0.03023 Eigenvalues --- 0.03546 0.03740 0.04550 0.05111 0.05467 Eigenvalues --- 0.05640 0.05923 0.06111 0.06175 0.06496 Eigenvalues --- 0.06851 0.07995 0.09655 0.10303 0.13816 Eigenvalues --- 0.13969 0.14148 0.16293 0.29408 0.33164 Eigenvalues --- 0.34926 0.36995 0.37118 0.38001 0.38097 Eigenvalues --- 0.38161 0.38326 0.38366 0.38546 0.40380 Eigenvalues --- 0.44156 0.49365 Eigenvectors required to have negative eigenvalues: R10 R4 D2 D43 R13 1 -0.54223 0.46179 -0.16731 -0.16593 0.15596 R7 R15 R3 D46 D21 1 0.15555 -0.15451 -0.15430 -0.14347 -0.14071 RFO step: Lambda0=1.430264254D-05 Lambda=-6.79928161D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.920 Iteration 1 RMS(Cart)= 0.02030814 RMS(Int)= 0.00147977 Iteration 2 RMS(Cart)= 0.00105530 RMS(Int)= 0.00114848 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00114848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02189 0.00048 0.00000 0.00457 0.00484 2.02673 R2 2.02877 0.00031 0.00000 0.00205 0.00205 2.03082 R3 2.61297 -0.00007 0.00000 0.00099 0.00090 2.61387 R4 4.03766 -0.00246 0.00000 -0.11996 -0.11998 3.91767 R5 4.66165 0.00245 0.00000 0.11819 0.11820 4.77985 R6 2.03182 0.00000 0.00000 0.00045 0.00045 2.03228 R7 2.61086 -0.00193 0.00000 0.00587 0.00592 2.61678 R8 2.02479 0.00022 0.00000 0.00302 0.00302 2.02781 R9 2.02860 0.00034 0.00000 0.00249 0.00249 2.03109 R10 4.09260 -0.00246 0.00000 -0.16892 -0.16902 3.92357 R11 2.02503 0.00025 0.00000 0.00264 0.00264 2.02767 R12 2.02847 0.00030 0.00000 0.00247 0.00247 2.03094 R13 2.61101 -0.00201 0.00000 0.00559 0.00569 2.61669 R14 2.03180 0.00001 0.00000 0.00059 0.00059 2.03238 R15 2.61280 -0.00055 0.00000 0.00154 0.00149 2.61429 R16 2.02465 0.00026 0.00000 0.00265 0.00265 2.02729 R17 2.02567 0.00063 0.00000 0.00397 0.00390 2.02957 A1 2.02443 -0.00086 0.00000 -0.02128 -0.02441 2.00002 A2 2.10441 -0.00064 0.00000 -0.02123 -0.02552 2.07890 A3 1.57759 0.00144 0.00000 0.06605 0.06682 1.64441 A4 2.09718 0.00033 0.00000 -0.00432 -0.00668 2.09051 A5 1.71821 0.00070 0.00000 0.02555 0.02571 1.74392 A6 1.72949 0.00105 0.00000 0.03816 0.03861 1.76810 A7 1.37124 -0.00130 0.00000 -0.06139 -0.06158 1.30966 A8 2.06937 -0.00014 0.00000 -0.00056 -0.00108 2.06829 A9 2.11793 0.00022 0.00000 -0.01054 -0.01309 2.10484 A10 2.07485 -0.00051 0.00000 -0.00547 -0.00574 2.06911 A11 2.09038 -0.00050 0.00000 -0.01205 -0.01496 2.07542 A12 2.09695 0.00031 0.00000 -0.00731 -0.00932 2.08763 A13 1.71689 0.00092 0.00000 0.03828 0.03873 1.75561 A14 2.02668 -0.00093 0.00000 -0.02570 -0.02796 1.99872 A15 1.62014 0.00090 0.00000 0.04360 0.04349 1.66363 A16 1.72141 0.00098 0.00000 0.03211 0.03205 1.75346 A17 1.62820 0.00084 0.00000 0.03946 0.03974 1.66794 A18 1.71721 0.00069 0.00000 0.02770 0.02758 1.74479 A19 1.70431 0.00142 0.00000 0.05101 0.05100 1.75531 A20 2.02882 -0.00096 0.00000 -0.02572 -0.02790 2.00092 A21 2.09049 -0.00050 0.00000 -0.01160 -0.01489 2.07560 A22 2.09830 0.00030 0.00000 -0.00831 -0.01058 2.08771 A23 2.07166 -0.00020 0.00000 -0.00324 -0.00356 2.06810 A24 2.11367 0.00034 0.00000 -0.00716 -0.00954 2.10413 A25 2.07498 -0.00058 0.00000 -0.00598 -0.00626 2.06871 A26 1.73205 0.00071 0.00000 0.02790 0.02786 1.75991 A27 1.62133 0.00142 0.00000 0.04447 0.04533 1.66665 A28 1.67344 0.00096 0.00000 0.05421 0.05427 1.72771 A29 2.09706 -0.00051 0.00000 -0.00969 -0.01292 2.08414 A30 2.09627 0.00020 0.00000 -0.00894 -0.01141 2.08487 A31 2.03238 -0.00080 0.00000 -0.02696 -0.03030 2.00208 A32 1.28454 -0.00085 0.00000 -0.04676 -0.04675 1.23779 D1 -1.36400 -0.00142 0.00000 -0.06356 -0.06212 -1.42612 D2 2.13379 0.00201 0.00000 0.07762 0.07660 2.21039 D3 0.37431 -0.00001 0.00000 -0.00421 -0.00401 0.37030 D4 2.97334 -0.00172 0.00000 -0.07494 -0.07414 2.89920 D5 -0.38967 -0.00396 0.00000 -0.16151 -0.16056 -0.55023 D6 0.20271 0.00211 0.00000 0.07572 0.07570 0.27841 D7 3.12288 -0.00013 0.00000 -0.01085 -0.01072 3.11216 D8 -1.63633 0.00048 0.00000 0.02175 0.02161 -1.61471 D9 1.28385 -0.00176 0.00000 -0.06482 -0.06481 1.21904 D10 1.14918 0.00056 0.00000 0.00214 0.00300 1.15218 D11 -3.01895 0.00045 0.00000 0.00641 0.00643 -3.01252 D12 -0.97746 -0.00005 0.00000 -0.00865 -0.00822 -0.98568 D13 -3.10309 -0.00002 0.00000 -0.00621 -0.00539 -3.10848 D14 -0.98803 -0.00012 0.00000 -0.00193 -0.00197 -0.99000 D15 1.05346 -0.00063 0.00000 -0.01699 -0.01662 1.03684 D16 -0.96405 0.00082 0.00000 0.00716 0.00765 -0.95640 D17 1.15100 0.00072 0.00000 0.01143 0.01108 1.16208 D18 -3.09069 0.00021 0.00000 -0.00363 -0.00357 -3.09426 D19 -0.86283 0.00081 0.00000 0.03398 0.03395 -0.82888 D20 0.41243 0.00378 0.00000 0.14158 0.14087 0.55329 D21 -3.13513 0.00043 0.00000 0.00948 0.00977 -3.12536 D22 -1.30045 0.00228 0.00000 0.07021 0.07036 -1.23009 D23 -2.95126 0.00158 0.00000 0.05535 0.05498 -2.89628 D24 -0.21564 -0.00177 0.00000 -0.07675 -0.07612 -0.29175 D25 1.61905 0.00008 0.00000 -0.01602 -0.01553 1.60352 D26 -1.10045 -0.00078 0.00000 -0.02092 -0.02156 -1.12202 D27 3.13825 -0.00006 0.00000 -0.00626 -0.00628 3.13197 D28 1.00508 -0.00092 0.00000 -0.01778 -0.01821 0.98688 D29 3.07705 -0.00058 0.00000 -0.02288 -0.02347 3.05357 D30 1.03256 0.00014 0.00000 -0.00822 -0.00819 1.02438 D31 -1.10060 -0.00072 0.00000 -0.01974 -0.02012 -1.12072 D32 1.03575 0.00007 0.00000 -0.00944 -0.00971 1.02604 D33 -1.00873 0.00078 0.00000 0.00523 0.00558 -1.00316 D34 3.14128 -0.00008 0.00000 -0.00630 -0.00635 3.13493 D35 1.60069 -0.00025 0.00000 -0.01275 -0.01271 1.58798 D36 -1.31017 0.00204 0.00000 0.06931 0.06915 -1.24102 D37 -2.96766 0.00148 0.00000 0.06147 0.06081 -2.90685 D38 0.40467 0.00377 0.00000 0.14353 0.14268 0.54735 D39 -0.22134 -0.00206 0.00000 -0.07583 -0.07527 -0.29662 D40 -3.13220 0.00023 0.00000 0.00623 0.00659 -3.12561 D41 1.30182 -0.00198 0.00000 -0.07650 -0.07608 1.22574 D42 -0.42327 -0.00397 0.00000 -0.14380 -0.14336 -0.56663 D43 3.08861 -0.00033 0.00000 0.00309 0.00300 3.09161 D44 -1.60861 0.00026 0.00000 0.00535 0.00547 -1.60314 D45 2.94949 -0.00172 0.00000 -0.06194 -0.06182 2.88767 D46 0.17818 0.00192 0.00000 0.08494 0.08454 0.26272 D47 0.38423 0.00000 0.00000 -0.00160 -0.00197 0.38226 D48 -1.43544 -0.00150 0.00000 -0.06620 -0.06611 -1.50155 D49 2.06318 0.00196 0.00000 0.07204 0.07032 2.13350 Item Value Threshold Converged? Maximum Force 0.003969 0.000450 NO RMS Force 0.001314 0.000300 NO Maximum Displacement 0.089738 0.001800 NO RMS Displacement 0.020456 0.001200 NO Predicted change in Energy=-4.264770D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.051367 -3.569348 -1.247280 2 1 0 1.212254 -2.509559 -1.282124 3 1 0 1.943206 -4.160613 -1.346938 4 6 0 -0.162303 -4.080048 -1.670875 5 1 0 -0.240191 -5.137897 -1.848207 6 6 0 -1.327178 -3.346946 -1.518783 7 1 0 -1.276793 -2.276284 -1.570057 8 1 0 -2.263713 -3.765279 -1.839888 9 6 0 -1.563903 -3.429995 0.542272 10 1 0 -1.707845 -4.492319 0.587777 11 1 0 -2.462882 -2.850933 0.649779 12 6 0 -0.354411 -2.899638 0.958481 13 1 0 -0.287876 -1.838397 1.119790 14 6 0 0.817288 -3.620417 0.811974 15 1 0 0.790386 -4.690336 0.885754 16 1 0 1.751243 -3.173987 1.098174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072499 0.000000 3 H 1.074664 1.806784 0.000000 4 C 1.383200 2.122963 2.131805 0.000000 5 H 2.118864 3.055849 2.444091 1.075434 0.000000 6 C 2.404298 2.684388 3.374461 1.384739 2.120747 7 H 2.682635 2.516482 3.737495 2.122691 3.056263 8 H 3.373325 3.737684 4.254110 2.131565 2.445156 9 C 3.171995 3.447126 4.050028 2.699087 3.222349 10 H 3.439848 3.994352 4.145277 2.767702 2.916299 11 H 4.057696 4.165983 5.011561 3.491250 4.050987 12 C 2.700019 2.761687 3.490566 2.888561 3.591706 13 H 3.223784 2.910334 4.056496 3.581701 4.438241 14 C 2.073144 2.403175 2.494073 2.708394 3.239996 15 H 2.423749 3.103782 2.567978 2.795786 2.955833 16 H 2.479373 2.529386 2.643644 3.485719 4.062502 6 7 8 9 10 6 C 0.000000 7 H 1.073073 0.000000 8 H 1.074807 1.806634 0.000000 9 C 2.076266 2.423926 2.505361 0.000000 10 H 2.427835 3.122958 2.594442 1.072997 0.000000 11 H 2.497702 2.581608 2.659725 1.074725 1.807781 12 C 2.698740 2.762764 3.496518 1.384695 2.122696 13 H 3.212154 2.899134 4.046789 2.120131 3.056575 14 C 3.178985 3.444698 4.067668 2.403970 2.680816 15 H 3.474273 4.016452 4.196710 2.692419 2.523719 16 H 4.044138 4.134530 5.010160 3.371167 3.736816 11 12 13 14 15 11 H 0.000000 12 C 2.131506 0.000000 13 H 2.444747 1.075491 0.000000 14 C 3.373119 1.383425 2.119371 0.000000 15 H 3.744709 2.126605 3.057937 1.072798 0.000000 16 H 4.250209 2.128041 2.437679 1.074003 1.807674 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 -0.977323 1.222881 0.250034 2 1 0 -0.793877 1.283116 1.305009 3 1 0 -1.263584 2.151995 -0.207900 4 6 0 -1.416067 0.027218 -0.289536 5 1 0 -1.811502 0.029914 -1.289627 6 6 0 -1.029260 -1.180803 0.265953 7 1 0 -0.851827 -1.232634 1.322985 8 1 0 -1.367432 -2.100721 -0.175182 9 6 0 0.976724 -1.221448 -0.268144 10 1 0 0.801943 -1.263681 -1.325967 11 1 0 1.268494 -2.155825 0.175527 12 6 0 1.412801 -0.032380 0.291620 13 1 0 1.794146 -0.048094 1.297109 14 6 0 1.033619 1.181797 -0.252311 15 1 0 0.876643 1.258887 -1.310758 16 1 0 1.344031 2.093446 0.223108 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6060418 3.9329095 2.4446471 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 231.0201606084 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\retry\b)\chair TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999529 -0.000652 -0.003654 0.030460 Ang= -3.52 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=4724548. 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) = -231.618679848 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 0.000746725 -0.000020417 0.005348310 2 1 0.000928436 0.000505327 -0.001814687 3 1 0.000332260 -0.000050215 -0.000485811 4 6 0.000392145 -0.000127848 -0.003167788 5 1 -0.000165808 -0.000186386 0.000290028 6 6 -0.001407635 -0.000502460 0.005205600 7 1 -0.000671920 0.000342473 -0.000842638 8 1 -0.000391682 -0.000057903 0.000168350 9 6 -0.000428091 0.001062598 -0.005409185 10 1 -0.000983997 -0.000262118 0.000655084 11 1 -0.000441722 -0.000075782 0.000104790 12 6 -0.000835136 -0.000818999 0.003294738 13 1 0.000051287 0.000141583 -0.000337798 14 6 0.001925188 0.000819826 -0.005326579 15 1 0.000170280 -0.000372604 0.000730551 16 1 0.000779670 -0.000397076 0.001587035 ------------------------------------------------------------------- Cartesian Forces: Max 0.005409185 RMS 0.001805177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003260181 RMS 0.000689624 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06288 0.00764 0.01217 0.01292 0.01510 Eigenvalues --- 0.01536 0.01635 0.02143 0.02856 0.02990 Eigenvalues --- 0.03522 0.03686 0.04497 0.05026 0.05407 Eigenvalues --- 0.05569 0.05815 0.06051 0.06142 0.06357 Eigenvalues --- 0.06786 0.07917 0.09669 0.10214 0.13531 Eigenvalues --- 0.13738 0.13809 0.16025 0.29296 0.33136 Eigenvalues --- 0.34738 0.36962 0.37116 0.38000 0.38096 Eigenvalues --- 0.38158 0.38324 0.38363 0.38546 0.40290 Eigenvalues --- 0.44135 0.49480 Eigenvectors required to have negative eigenvalues: R10 R4 D43 D2 R13 1 -0.55033 0.46105 -0.16232 -0.16024 0.15677 R7 R3 R15 D21 D46 1 0.15586 -0.15434 -0.15400 -0.13796 -0.13693 RFO step: Lambda0=5.495428785D-06 Lambda=-1.22716909D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01604648 RMS(Int)= 0.00038353 Iteration 2 RMS(Cart)= 0.00029771 RMS(Int)= 0.00024585 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00024585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02673 0.00049 0.00000 0.00324 0.00331 2.03003 R2 2.03082 0.00035 0.00000 0.00225 0.00225 2.03307 R3 2.61387 0.00251 0.00000 0.01113 0.01113 2.62500 R4 3.91767 -0.00181 0.00000 -0.08952 -0.08946 3.82822 R5 4.77985 0.00044 0.00000 0.04240 0.04237 4.82222 R6 2.03228 0.00015 0.00000 0.00065 0.00065 2.03292 R7 2.61678 0.00217 0.00000 0.00810 0.00814 2.62492 R8 2.02781 0.00035 0.00000 0.00201 0.00201 2.02982 R9 2.03109 0.00031 0.00000 0.00212 0.00212 2.03321 R10 3.92357 -0.00326 0.00000 -0.10428 -0.10431 3.81926 R11 2.02767 0.00042 0.00000 0.00204 0.00204 2.02971 R12 2.03094 0.00034 0.00000 0.00230 0.00230 2.03323 R13 2.61669 0.00191 0.00000 0.00771 0.00770 2.62440 R14 2.03238 0.00009 0.00000 0.00052 0.00052 2.03291 R15 2.61429 0.00236 0.00000 0.01106 0.01101 2.62530 R16 2.02729 0.00042 0.00000 0.00207 0.00207 2.02936 R17 2.02957 0.00082 0.00000 0.00324 0.00320 2.03277 A1 2.00002 -0.00039 0.00000 -0.01495 -0.01572 1.98430 A2 2.07890 0.00002 0.00000 -0.00339 -0.00421 2.07469 A3 1.64441 0.00068 0.00000 0.03595 0.03602 1.68044 A4 2.09051 0.00010 0.00000 -0.01129 -0.01164 2.07886 A5 1.74392 0.00030 0.00000 0.01380 0.01398 1.75790 A6 1.76810 -0.00041 0.00000 0.01033 0.01027 1.77837 A7 1.30966 -0.00060 0.00000 -0.03144 -0.03145 1.27821 A8 2.06829 -0.00010 0.00000 -0.00414 -0.00433 2.06396 A9 2.10484 0.00035 0.00000 -0.00183 -0.00234 2.10249 A10 2.06911 -0.00037 0.00000 -0.00570 -0.00585 2.06326 A11 2.07542 -0.00020 0.00000 -0.00068 -0.00122 2.07420 A12 2.08763 0.00030 0.00000 -0.00821 -0.00839 2.07924 A13 1.75561 0.00041 0.00000 0.01998 0.01996 1.77557 A14 1.99872 -0.00028 0.00000 -0.01266 -0.01288 1.98584 A15 1.66363 0.00036 0.00000 0.01884 0.01875 1.68238 A16 1.75346 -0.00047 0.00000 0.00283 0.00292 1.75638 A17 1.66794 0.00014 0.00000 0.01347 0.01342 1.68136 A18 1.74479 0.00013 0.00000 0.01110 0.01122 1.75601 A19 1.75531 0.00016 0.00000 0.02309 0.02298 1.77829 A20 2.00092 -0.00040 0.00000 -0.01502 -0.01533 1.98559 A21 2.07560 -0.00016 0.00000 -0.00058 -0.00111 2.07448 A22 2.08771 0.00033 0.00000 -0.00895 -0.00931 2.07840 A23 2.06810 -0.00022 0.00000 -0.00365 -0.00371 2.06439 A24 2.10413 0.00047 0.00000 -0.00150 -0.00205 2.10208 A25 2.06871 -0.00037 0.00000 -0.00544 -0.00552 2.06319 A26 1.75991 0.00019 0.00000 0.01615 0.01610 1.77601 A27 1.66665 0.00016 0.00000 0.01732 0.01757 1.68423 A28 1.72771 0.00028 0.00000 0.03303 0.03316 1.76086 A29 2.08414 -0.00035 0.00000 -0.00813 -0.00889 2.07525 A30 2.08487 0.00034 0.00000 -0.00907 -0.00991 2.07496 A31 2.00208 -0.00030 0.00000 -0.01580 -0.01666 1.98542 A32 1.23779 -0.00033 0.00000 -0.02704 -0.02714 1.21065 D1 -1.42612 -0.00043 0.00000 -0.03241 -0.03206 -1.45818 D2 2.21039 0.00009 0.00000 0.03053 0.03048 2.24087 D3 0.37030 0.00016 0.00000 -0.00224 -0.00225 0.36805 D4 2.89920 -0.00036 0.00000 -0.02891 -0.02879 2.87041 D5 -0.55023 -0.00088 0.00000 -0.07257 -0.07243 -0.62266 D6 0.27841 0.00033 0.00000 0.03821 0.03815 0.31655 D7 3.11216 -0.00019 0.00000 -0.00546 -0.00549 3.10667 D8 -1.61471 0.00020 0.00000 0.01899 0.01903 -1.59569 D9 1.21904 -0.00032 0.00000 -0.02467 -0.02461 1.19443 D10 1.15218 0.00054 0.00000 0.00870 0.00892 1.16110 D11 -3.01252 0.00025 0.00000 0.00882 0.00877 -3.00375 D12 -0.98568 0.00003 0.00000 0.00253 0.00255 -0.98313 D13 -3.10848 0.00034 0.00000 0.00389 0.00420 -3.10429 D14 -0.99000 0.00006 0.00000 0.00401 0.00405 -0.98595 D15 1.03684 -0.00017 0.00000 -0.00228 -0.00217 1.03467 D16 -0.95640 0.00041 0.00000 0.00015 0.00033 -0.95607 D17 1.16208 0.00013 0.00000 0.00028 0.00018 1.16227 D18 -3.09426 -0.00010 0.00000 -0.00602 -0.00604 -3.10030 D19 -0.82888 0.00042 0.00000 0.02566 0.02552 -0.80336 D20 0.55329 0.00070 0.00000 0.06627 0.06618 0.61947 D21 -3.12536 0.00026 0.00000 0.01859 0.01865 -3.10672 D22 -1.23009 0.00008 0.00000 0.03208 0.03205 -1.19803 D23 -2.89628 0.00023 0.00000 0.02285 0.02283 -2.87346 D24 -0.29175 -0.00021 0.00000 -0.02483 -0.02470 -0.31646 D25 1.60352 -0.00039 0.00000 -0.01134 -0.01130 1.59223 D26 -1.12202 -0.00050 0.00000 -0.02945 -0.02950 -1.15151 D27 3.13197 -0.00015 0.00000 -0.01937 -0.01928 3.11269 D28 0.98688 -0.00060 0.00000 -0.02115 -0.02116 0.96571 D29 3.05357 -0.00049 0.00000 -0.03828 -0.03845 3.01513 D30 1.02438 -0.00014 0.00000 -0.02820 -0.02823 0.99614 D31 -1.12072 -0.00058 0.00000 -0.02998 -0.03012 -1.15084 D32 1.02604 -0.00020 0.00000 -0.03045 -0.03050 0.99554 D33 -1.00316 0.00016 0.00000 -0.02038 -0.02029 -1.02345 D34 3.13493 -0.00029 0.00000 -0.02215 -0.02217 3.11276 D35 1.58798 0.00010 0.00000 0.00232 0.00231 1.59029 D36 -1.24102 0.00059 0.00000 0.04137 0.04137 -1.19965 D37 -2.90685 0.00031 0.00000 0.03211 0.03202 -2.87482 D38 0.54735 0.00080 0.00000 0.07117 0.07108 0.61843 D39 -0.29662 -0.00029 0.00000 -0.02292 -0.02278 -0.31940 D40 -3.12561 0.00020 0.00000 0.01613 0.01628 -3.10933 D41 1.22574 -0.00037 0.00000 -0.03249 -0.03240 1.19334 D42 -0.56663 -0.00055 0.00000 -0.06055 -0.06038 -0.62702 D43 3.09161 0.00021 0.00000 0.01448 0.01438 3.10599 D44 -1.60314 0.00010 0.00000 0.00626 0.00631 -1.59683 D45 2.88767 -0.00009 0.00000 -0.02179 -0.02167 2.86600 D46 0.26272 0.00068 0.00000 0.05323 0.05309 0.31582 D47 0.38226 0.00008 0.00000 -0.00090 -0.00096 0.38129 D48 -1.50155 -0.00044 0.00000 -0.03842 -0.03822 -1.53977 D49 2.13350 0.00032 0.00000 0.03116 0.03079 2.16429 Item Value Threshold Converged? Maximum Force 0.003260 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.053867 0.001800 NO RMS Displacement 0.015995 0.001200 NO Predicted change in Energy=-6.556831D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.053935 -3.562395 -1.225714 2 1 0 1.225840 -2.504078 -1.292219 3 1 0 1.945211 -4.153366 -1.343365 4 6 0 -0.159373 -4.073922 -1.668205 5 1 0 -0.233802 -5.133621 -1.837892 6 6 0 -1.333570 -3.352802 -1.492981 7 1 0 -1.300842 -2.282103 -1.572339 8 1 0 -2.265636 -3.783391 -1.814641 9 6 0 -1.563278 -3.422816 0.513766 10 1 0 -1.729480 -4.482058 0.577145 11 1 0 -2.457276 -2.835822 0.631468 12 6 0 -0.353210 -2.906392 0.958433 13 1 0 -0.282762 -1.846319 1.127428 14 6 0 0.824024 -3.623627 0.786071 15 1 0 0.797317 -4.693674 0.872852 16 1 0 1.751550 -3.185607 1.110044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074248 0.000000 3 H 1.075853 1.800072 0.000000 4 C 1.389091 2.127108 2.130987 0.000000 5 H 2.121739 3.056601 2.439990 1.075777 0.000000 6 C 2.411543 2.703926 3.378415 1.389049 2.121266 7 H 2.702642 2.551835 3.753787 2.126678 3.056182 8 H 3.378642 3.754992 4.253259 2.131243 2.439675 9 C 3.145645 3.447440 4.036352 2.675050 3.197602 10 H 3.441436 4.017567 4.159297 2.770092 2.914445 11 H 4.038024 4.168449 5.001777 3.478757 4.039982 12 C 2.679719 2.778613 3.483670 2.880959 3.576903 13 H 3.204521 2.926298 4.048598 3.576731 4.427400 14 C 2.025806 2.394606 2.464180 2.682035 3.206908 15 H 2.397837 3.108938 2.553666 2.785017 2.933409 16 H 2.466658 2.551808 2.644481 3.487033 4.052987 6 7 8 9 10 6 C 0.000000 7 H 1.074134 0.000000 8 H 1.075927 1.800944 0.000000 9 C 2.021065 2.392056 2.458617 0.000000 10 H 2.391106 3.105449 2.548772 1.074074 0.000000 11 H 2.458306 2.549649 2.630220 1.075940 1.800758 12 C 2.677651 2.773544 3.480867 1.388771 2.126552 13 H 3.200037 2.918071 4.042252 2.121708 3.056620 14 C 3.150022 3.446280 4.041686 2.411159 2.702025 15 H 3.454820 4.024538 4.175274 2.704891 2.552827 16 H 4.040008 4.162763 5.004889 3.376374 3.752644 11 12 13 14 15 11 H 0.000000 12 C 2.130488 0.000000 13 H 2.440001 1.075768 0.000000 14 C 3.378087 1.389250 2.121397 0.000000 15 H 3.755297 2.127302 3.055947 1.073892 0.000000 16 H 4.250365 2.128606 2.435656 1.075697 1.800302 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 -0.953501 1.226232 0.254906 2 1 0 -0.797617 1.295474 1.315526 3 1 0 -1.259022 2.152790 -0.198533 4 6 0 -1.413081 0.028893 -0.278702 5 1 0 -1.805821 0.035117 -1.280208 6 6 0 -1.003509 -1.184790 0.258589 7 1 0 -0.847850 -1.255865 1.319006 8 1 0 -1.347051 -2.099552 -0.191752 9 6 0 0.949796 -1.225024 -0.258794 10 1 0 0.790274 -1.288808 -1.319039 11 1 0 1.254680 -2.153919 0.190478 12 6 0 1.412791 -0.031142 0.278763 13 1 0 1.805213 -0.041409 1.280350 14 6 0 1.006649 1.185462 -0.255034 15 1 0 0.857942 1.263120 -1.315742 16 1 0 1.354386 2.095261 0.201549 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5932745 4.0253191 2.4695807 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 231.7016832004 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\retry\b)\chair TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000188 -0.002576 -0.000012 Ang= 0.30 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) = -231.619310317 A.U. after 11 cycles NFock= 11 Conv=0.78D-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 0.000167106 0.000252897 -0.000041474 2 1 -0.000149702 0.000032237 0.000063135 3 1 -0.000069566 -0.000319597 0.000222502 4 6 0.000517456 -0.000001648 0.000010236 5 1 0.000042848 -0.000035362 0.000016534 6 6 -0.000242513 0.000379037 0.000549095 7 1 0.000005564 0.000072971 -0.000138318 8 1 0.000051088 -0.000197783 0.000055645 9 6 -0.000793029 -0.000127149 -0.000400400 10 1 -0.000014638 -0.000106770 0.000211889 11 1 0.000029463 0.000156260 -0.000095399 12 6 0.000615494 -0.000381705 -0.000019091 13 1 -0.000078255 0.000029213 -0.000023128 14 6 -0.000372546 0.000397403 0.000371642 15 1 -0.000112815 -0.000273143 -0.000353705 16 1 0.000404045 0.000123139 -0.000429164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793029 RMS 0.000272359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000476781 RMS 0.000133052 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06251 0.00758 0.01171 0.01340 0.01499 Eigenvalues --- 0.01566 0.01687 0.02131 0.02840 0.02982 Eigenvalues --- 0.03512 0.03659 0.04470 0.04980 0.05374 Eigenvalues --- 0.05534 0.05746 0.06037 0.06126 0.06278 Eigenvalues --- 0.06752 0.07884 0.09635 0.10160 0.13329 Eigenvalues --- 0.13568 0.13686 0.15879 0.29256 0.33120 Eigenvalues --- 0.34599 0.36940 0.37115 0.38000 0.38096 Eigenvalues --- 0.38158 0.38324 0.38363 0.38546 0.40246 Eigenvalues --- 0.44124 0.49471 Eigenvectors required to have negative eigenvalues: R10 R4 D43 R13 D2 1 -0.55723 0.45853 -0.15944 0.15711 -0.15669 R7 R3 R15 D21 D24 1 0.15627 -0.15415 -0.15382 -0.13611 -0.13335 RFO step: Lambda0=1.597790244D-06 Lambda=-2.55142532D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00349570 RMS(Int)= 0.00000826 Iteration 2 RMS(Cart)= 0.00000760 RMS(Int)= 0.00000291 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 0.00006 0.00000 0.00041 0.00041 2.03044 R2 2.03307 0.00009 0.00000 0.00022 0.00022 2.03329 R3 2.62500 -0.00024 0.00000 0.00044 0.00044 2.62544 R4 3.82822 -0.00023 0.00000 -0.01051 -0.01051 3.81771 R5 4.82222 -0.00020 0.00000 -0.01212 -0.01212 4.81010 R6 2.03292 0.00003 0.00000 0.00010 0.00010 2.03303 R7 2.62492 0.00037 0.00000 0.00019 0.00019 2.62511 R8 2.02982 0.00008 0.00000 0.00019 0.00019 2.03001 R9 2.03321 0.00002 0.00000 0.00009 0.00009 2.03330 R10 3.81926 -0.00026 0.00000 -0.00195 -0.00195 3.81731 R11 2.02971 0.00012 0.00000 0.00039 0.00039 2.03009 R12 2.03323 0.00005 0.00000 0.00011 0.00011 2.03334 R13 2.62440 0.00048 0.00000 0.00069 0.00069 2.62509 R14 2.03291 0.00002 0.00000 0.00014 0.00014 2.03305 R15 2.62530 -0.00008 0.00000 0.00037 0.00037 2.62567 R16 2.02936 0.00025 0.00000 0.00074 0.00074 2.03010 R17 2.03277 0.00033 0.00000 0.00073 0.00073 2.03350 A1 1.98430 0.00014 0.00000 0.00222 0.00223 1.98652 A2 2.07469 -0.00005 0.00000 -0.00160 -0.00160 2.07309 A3 1.68044 0.00010 0.00000 0.00372 0.00372 1.68416 A4 2.07886 -0.00006 0.00000 -0.00138 -0.00138 2.07748 A5 1.75790 -0.00006 0.00000 -0.00263 -0.00263 1.75528 A6 1.77837 -0.00011 0.00000 0.00043 0.00043 1.77880 A7 1.27821 -0.00010 0.00000 -0.00467 -0.00468 1.27353 A8 2.06396 -0.00004 0.00000 -0.00076 -0.00077 2.06320 A9 2.10249 0.00006 0.00000 0.00000 -0.00001 2.10249 A10 2.06326 -0.00002 0.00000 -0.00060 -0.00060 2.06266 A11 2.07420 -0.00009 0.00000 0.00009 0.00009 2.07429 A12 2.07924 -0.00001 0.00000 -0.00260 -0.00260 2.07664 A13 1.77557 0.00008 0.00000 0.00206 0.00206 1.77763 A14 1.98584 0.00006 0.00000 0.00094 0.00093 1.98677 A15 1.68238 0.00018 0.00000 0.00140 0.00140 1.68378 A16 1.75638 -0.00018 0.00000 -0.00056 -0.00055 1.75582 A17 1.68136 0.00021 0.00000 0.00251 0.00251 1.68387 A18 1.75601 0.00005 0.00000 -0.00074 -0.00074 1.75527 A19 1.77829 -0.00026 0.00000 -0.00082 -0.00082 1.77747 A20 1.98559 0.00002 0.00000 0.00069 0.00069 1.98628 A21 2.07448 -0.00012 0.00000 -0.00041 -0.00040 2.07408 A22 2.07840 0.00011 0.00000 -0.00073 -0.00073 2.07767 A23 2.06439 -0.00013 0.00000 -0.00134 -0.00134 2.06305 A24 2.10208 0.00016 0.00000 0.00082 0.00081 2.10290 A25 2.06319 -0.00004 0.00000 -0.00043 -0.00044 2.06276 A26 1.77601 0.00008 0.00000 0.00115 0.00116 1.77716 A27 1.68423 -0.00012 0.00000 -0.00064 -0.00064 1.68359 A28 1.76086 -0.00022 0.00000 -0.00689 -0.00688 1.75398 A29 2.07525 -0.00007 0.00000 -0.00047 -0.00047 2.07477 A30 2.07496 0.00014 0.00000 0.00273 0.00273 2.07769 A31 1.98542 0.00007 0.00000 0.00121 0.00120 1.98662 A32 1.21065 0.00008 0.00000 0.00400 0.00399 1.21465 D1 -1.45818 0.00012 0.00000 0.00374 0.00374 -1.45444 D2 2.24087 0.00006 0.00000 0.00544 0.00544 2.24631 D3 0.36805 0.00013 0.00000 0.00312 0.00312 0.37117 D4 2.87041 -0.00003 0.00000 -0.00028 -0.00028 2.87013 D5 -0.62266 -0.00004 0.00000 -0.00472 -0.00472 -0.62738 D6 0.31655 -0.00016 0.00000 0.00037 0.00037 0.31692 D7 3.10667 -0.00016 0.00000 -0.00407 -0.00407 3.10260 D8 -1.59569 0.00001 0.00000 0.00387 0.00386 -1.59182 D9 1.19443 0.00001 0.00000 -0.00057 -0.00058 1.19386 D10 1.16110 -0.00001 0.00000 -0.00289 -0.00289 1.15821 D11 -3.00375 -0.00010 0.00000 -0.00329 -0.00329 -3.00704 D12 -0.98313 -0.00010 0.00000 -0.00371 -0.00371 -0.98684 D13 -3.10429 0.00015 0.00000 -0.00016 -0.00016 -3.10445 D14 -0.98595 0.00006 0.00000 -0.00056 -0.00056 -0.98651 D15 1.03467 0.00006 0.00000 -0.00098 -0.00098 1.03369 D16 -0.95607 0.00003 0.00000 -0.00249 -0.00249 -0.95856 D17 1.16227 -0.00006 0.00000 -0.00289 -0.00289 1.15938 D18 -3.10030 -0.00006 0.00000 -0.00331 -0.00331 -3.10361 D19 -0.80336 -0.00008 0.00000 -0.00317 -0.00316 -0.80652 D20 0.61947 0.00004 0.00000 0.00641 0.00642 0.62589 D21 -3.10672 -0.00003 0.00000 0.00382 0.00383 -3.10289 D22 -1.19803 -0.00019 0.00000 0.00343 0.00343 -1.19460 D23 -2.87346 0.00003 0.00000 0.00194 0.00194 -2.87151 D24 -0.31646 -0.00003 0.00000 -0.00065 -0.00064 -0.31710 D25 1.59223 -0.00020 0.00000 -0.00104 -0.00104 1.59118 D26 -1.15151 0.00000 0.00000 -0.00466 -0.00466 -1.15617 D27 3.11269 -0.00008 0.00000 -0.00588 -0.00587 3.10681 D28 0.96571 -0.00012 0.00000 -0.00451 -0.00451 0.96120 D29 3.01513 0.00002 0.00000 -0.00572 -0.00572 3.00940 D30 0.99614 -0.00006 0.00000 -0.00694 -0.00694 0.98920 D31 -1.15084 -0.00010 0.00000 -0.00557 -0.00557 -1.15641 D32 0.99554 -0.00005 0.00000 -0.00694 -0.00694 0.98859 D33 -1.02345 -0.00013 0.00000 -0.00816 -0.00816 -1.03160 D34 3.11276 -0.00018 0.00000 -0.00679 -0.00679 3.10597 D35 1.59029 0.00003 0.00000 0.00037 0.00037 1.59066 D36 -1.19965 0.00005 0.00000 0.00350 0.00350 -1.19615 D37 -2.87482 0.00007 0.00000 0.00272 0.00272 -2.87210 D38 0.61843 0.00009 0.00000 0.00585 0.00585 0.62428 D39 -0.31940 0.00010 0.00000 0.00212 0.00212 -0.31727 D40 -3.10933 0.00012 0.00000 0.00525 0.00525 -3.10408 D41 1.19334 0.00005 0.00000 0.00128 0.00128 1.19462 D42 -0.62702 0.00017 0.00000 0.00150 0.00150 -0.62552 D43 3.10599 -0.00011 0.00000 -0.00519 -0.00520 3.10079 D44 -1.59683 0.00008 0.00000 0.00458 0.00458 -1.59225 D45 2.86600 0.00021 0.00000 0.00480 0.00480 2.87080 D46 0.31582 -0.00008 0.00000 -0.00189 -0.00189 0.31392 D47 0.38129 0.00004 0.00000 0.00131 0.00131 0.38261 D48 -1.53977 0.00003 0.00000 0.00333 0.00334 -1.53642 D49 2.16429 -0.00019 0.00000 -0.00245 -0.00245 2.16184 Item Value Threshold Converged? Maximum Force 0.000477 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.014288 0.001800 NO RMS Displacement 0.003495 0.001200 NO Predicted change in Energy=-1.197217D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.054492 -3.559818 -1.222293 2 1 0 1.224832 -2.501129 -1.290372 3 1 0 1.945612 -4.151643 -1.337890 4 6 0 -0.157666 -4.072259 -1.667597 5 1 0 -0.230535 -5.132301 -1.836165 6 6 0 -1.333371 -3.353607 -1.491552 7 1 0 -1.303626 -2.282934 -1.573736 8 1 0 -2.263462 -3.788676 -1.813060 9 6 0 -1.564853 -3.421737 0.514018 10 1 0 -1.734221 -4.480491 0.580594 11 1 0 -2.456747 -2.831098 0.629933 12 6 0 -0.353210 -2.907807 0.958431 13 1 0 -0.281578 -1.847568 1.126369 14 6 0 0.823557 -3.625598 0.783631 15 1 0 0.795422 -4.696268 0.867056 16 1 0 1.754002 -3.189063 1.102484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074464 0.000000 3 H 1.075971 1.801660 0.000000 4 C 1.389323 2.126511 2.130443 0.000000 5 H 2.121517 3.055986 2.438357 1.075832 0.000000 6 C 2.411828 2.703997 3.378196 1.389149 2.121028 7 H 2.704564 2.553626 3.755695 2.126904 3.056025 8 H 3.377899 3.754887 4.251333 2.129778 2.436936 9 C 3.145601 3.447562 4.035553 2.676339 3.198405 10 H 3.446006 4.021738 4.162919 2.776065 2.920043 11 H 4.036158 4.165390 4.999693 3.479209 4.041435 12 C 2.676247 2.777178 3.479195 2.879271 3.573960 13 H 3.198921 2.921823 4.042488 3.573632 4.423651 14 C 2.020245 2.393102 2.456945 2.677839 3.200718 15 H 2.392492 3.107656 2.545848 2.778890 2.924058 16 H 2.455883 2.545394 2.630342 3.479635 4.043541 6 7 8 9 10 6 C 0.000000 7 H 1.074235 0.000000 8 H 1.075974 1.801617 0.000000 9 C 2.020034 2.392452 2.457232 0.000000 10 H 2.392558 3.107379 2.547210 1.074280 0.000000 11 H 2.456764 2.546827 2.631070 1.075995 1.801381 12 C 2.676167 2.775900 3.479390 1.389138 2.126802 13 H 3.198114 2.919707 4.041783 2.121267 3.056194 14 C 3.146868 3.447439 4.037213 2.412209 2.704496 15 H 3.449280 4.023388 4.166955 2.705543 2.554939 16 H 4.035836 4.163209 4.999995 3.378643 3.756043 11 12 13 14 15 11 H 0.000000 12 C 2.130413 0.000000 13 H 2.438265 1.075845 0.000000 14 C 3.378646 1.389446 2.121364 0.000000 15 H 3.756553 2.127510 3.056512 1.074284 0.000000 16 H 4.252276 2.130775 2.437984 1.076084 1.801658 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 -0.970350 1.210914 0.256031 2 1 0 -0.817440 1.281172 1.317236 3 1 0 -1.289167 2.132335 -0.199001 4 6 0 -1.412792 0.006939 -0.277736 5 1 0 -1.804240 0.008164 -1.279825 6 6 0 -0.983013 -1.200880 0.257237 7 1 0 -0.829184 -1.272426 1.317991 8 1 0 -1.312136 -2.118936 -0.197265 9 6 0 0.970352 -1.210845 -0.257352 10 1 0 0.815885 -1.280295 -1.318198 11 1 0 1.289283 -2.132896 0.196378 12 6 0 1.412302 -0.007604 0.277995 13 1 0 1.803285 -0.010138 1.280276 14 6 0 0.983831 1.201326 -0.256291 15 1 0 0.831072 1.274598 -1.317131 16 1 0 1.310667 2.119324 0.200235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915345 4.0339720 2.4721318 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 231.7705744743 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\retry\b)\chair TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000077 -0.000007 -0.008202 Ang= 0.94 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) = -231.619321303 A.U. after 10 cycles NFock= 10 Conv=0.57D-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 0.000026883 0.000210129 -0.000231090 2 1 0.000075886 -0.000138446 0.000154347 3 1 0.000000329 -0.000022228 -0.000005011 4 6 0.000113202 -0.000172529 0.000223525 5 1 0.000028522 -0.000019862 -0.000021061 6 6 -0.000082044 0.000007309 -0.000140972 7 1 -0.000061267 0.000015671 0.000036889 8 1 -0.000055712 0.000034257 0.000038911 9 6 -0.000113835 -0.000105405 0.000043224 10 1 -0.000031413 0.000012692 -0.000044202 11 1 0.000038873 0.000045515 -0.000009973 12 6 0.000247280 0.000007640 0.000080487 13 1 -0.000009741 0.000003127 0.000002849 14 6 -0.000052465 0.000110686 -0.000199852 15 1 -0.000003567 0.000029151 -0.000021645 16 1 -0.000120932 -0.000017708 0.000093574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247280 RMS 0.000097899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194416 RMS 0.000044440 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06235 0.00614 0.00967 0.01359 0.01540 Eigenvalues --- 0.01568 0.01734 0.02384 0.02829 0.03138 Eigenvalues --- 0.03462 0.03658 0.04474 0.05019 0.05367 Eigenvalues --- 0.05556 0.05741 0.06071 0.06160 0.06257 Eigenvalues --- 0.06754 0.07933 0.09614 0.10132 0.13305 Eigenvalues --- 0.13550 0.13685 0.15887 0.29237 0.33124 Eigenvalues --- 0.34635 0.36941 0.37115 0.38000 0.38097 Eigenvalues --- 0.38160 0.38324 0.38365 0.38546 0.40262 Eigenvalues --- 0.44127 0.49469 Eigenvectors required to have negative eigenvalues: R10 R4 D43 R13 R7 1 -0.55756 0.45730 -0.16341 0.15586 0.15466 R3 D2 R15 D21 D24 1 -0.15413 -0.15260 -0.15243 -0.13556 -0.13501 RFO step: Lambda0=6.518049083D-09 Lambda=-3.47014641D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00157294 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03044 -0.00009 0.00000 -0.00049 -0.00049 2.02996 R2 2.03329 0.00001 0.00000 0.00013 0.00013 2.03342 R3 2.62544 0.00005 0.00000 -0.00003 -0.00003 2.62541 R4 3.81771 -0.00001 0.00000 -0.00060 -0.00060 3.81711 R5 4.81010 -0.00005 0.00000 -0.00163 -0.00163 4.80847 R6 2.03303 0.00002 0.00000 0.00009 0.00009 2.03312 R7 2.62511 0.00019 0.00000 0.00051 0.00051 2.62562 R8 2.03001 0.00001 0.00000 0.00002 0.00002 2.03003 R9 2.03330 0.00002 0.00000 0.00008 0.00008 2.03338 R10 3.81731 -0.00002 0.00000 -0.00083 -0.00083 3.81648 R11 2.03009 -0.00001 0.00000 -0.00010 -0.00010 2.03000 R12 2.03334 -0.00001 0.00000 0.00002 0.00002 2.03336 R13 2.62509 0.00012 0.00000 0.00048 0.00048 2.62557 R14 2.03305 0.00000 0.00000 0.00000 0.00000 2.03305 R15 2.62567 -0.00013 0.00000 -0.00048 -0.00048 2.62520 R16 2.03010 -0.00003 0.00000 -0.00014 -0.00014 2.02996 R17 2.03350 -0.00006 0.00000 -0.00023 -0.00023 2.03327 A1 1.98652 -0.00002 0.00000 -0.00031 -0.00031 1.98621 A2 2.07309 0.00009 0.00000 0.00274 0.00274 2.07583 A3 1.68416 -0.00003 0.00000 -0.00175 -0.00174 1.68241 A4 2.07748 -0.00003 0.00000 -0.00050 -0.00050 2.07697 A5 1.75528 0.00002 0.00000 0.00005 0.00005 1.75533 A6 1.77880 -0.00006 0.00000 -0.00168 -0.00168 1.77711 A7 1.27353 0.00004 0.00000 0.00179 0.00179 1.27532 A8 2.06320 -0.00003 0.00000 -0.00060 -0.00060 2.06260 A9 2.10249 0.00001 0.00000 0.00115 0.00114 2.10363 A10 2.06266 0.00003 0.00000 -0.00010 -0.00010 2.06256 A11 2.07429 0.00001 0.00000 0.00090 0.00090 2.07519 A12 2.07664 0.00007 0.00000 -0.00001 -0.00001 2.07663 A13 1.77763 -0.00005 0.00000 -0.00003 -0.00003 1.77759 A14 1.98677 -0.00003 0.00000 -0.00041 -0.00041 1.98637 A15 1.68378 0.00000 0.00000 -0.00046 -0.00046 1.68332 A16 1.75582 -0.00003 0.00000 -0.00039 -0.00039 1.75544 A17 1.68387 -0.00005 0.00000 -0.00063 -0.00063 1.68325 A18 1.75527 0.00000 0.00000 0.00044 0.00044 1.75571 A19 1.77747 0.00003 0.00000 0.00081 0.00081 1.77827 A20 1.98628 0.00001 0.00000 0.00023 0.00023 1.98651 A21 2.07408 0.00002 0.00000 0.00087 0.00087 2.07495 A22 2.07767 -0.00002 0.00000 -0.00143 -0.00143 2.07623 A23 2.06305 0.00001 0.00000 -0.00037 -0.00037 2.06268 A24 2.10290 -0.00002 0.00000 0.00006 0.00006 2.10296 A25 2.06276 0.00001 0.00000 0.00008 0.00008 2.06284 A26 1.77716 0.00006 0.00000 0.00087 0.00087 1.77804 A27 1.68359 -0.00003 0.00000 0.00007 0.00007 1.68366 A28 1.75398 0.00005 0.00000 0.00166 0.00166 1.75564 A29 2.07477 0.00000 0.00000 -0.00034 -0.00034 2.07443 A30 2.07769 -0.00005 0.00000 -0.00111 -0.00111 2.07657 A31 1.98662 0.00000 0.00000 0.00001 0.00001 1.98663 A32 1.21465 -0.00003 0.00000 -0.00112 -0.00112 1.21352 D1 -1.45444 -0.00002 0.00000 0.00038 0.00038 -1.45406 D2 2.24631 -0.00009 0.00000 -0.00273 -0.00273 2.24358 D3 0.37117 -0.00002 0.00000 -0.00048 -0.00048 0.37070 D4 2.87013 0.00003 0.00000 0.00199 0.00199 2.87212 D5 -0.62738 0.00006 0.00000 0.00335 0.00335 -0.62403 D6 0.31692 -0.00004 0.00000 -0.00143 -0.00142 0.31550 D7 3.10260 -0.00001 0.00000 -0.00006 -0.00006 3.10254 D8 -1.59182 -0.00001 0.00000 -0.00017 -0.00017 -1.59199 D9 1.19386 0.00002 0.00000 0.00120 0.00120 1.19505 D10 1.15821 0.00001 0.00000 0.00062 0.00062 1.15882 D11 -3.00704 0.00002 0.00000 0.00051 0.00051 -3.00653 D12 -0.98684 0.00003 0.00000 0.00090 0.00090 -0.98594 D13 -3.10445 -0.00001 0.00000 -0.00015 -0.00015 -3.10460 D14 -0.98651 0.00000 0.00000 -0.00026 -0.00026 -0.98677 D15 1.03369 0.00001 0.00000 0.00013 0.00013 1.03382 D16 -0.95856 -0.00005 0.00000 -0.00128 -0.00128 -0.95984 D17 1.15938 -0.00004 0.00000 -0.00139 -0.00139 1.15799 D18 -3.10361 -0.00004 0.00000 -0.00100 -0.00100 -3.10461 D19 -0.80652 0.00002 0.00000 0.00068 0.00068 -0.80584 D20 0.62589 -0.00006 0.00000 -0.00032 -0.00032 0.62557 D21 -3.10289 0.00001 0.00000 0.00043 0.00043 -3.10246 D22 -1.19460 -0.00002 0.00000 -0.00007 -0.00006 -1.19466 D23 -2.87151 -0.00003 0.00000 0.00095 0.00095 -2.87057 D24 -0.31710 0.00004 0.00000 0.00169 0.00169 -0.31541 D25 1.59118 0.00000 0.00000 0.00120 0.00120 1.59238 D26 -1.15617 -0.00004 0.00000 -0.00352 -0.00352 -1.15969 D27 3.10681 -0.00004 0.00000 -0.00369 -0.00369 3.10312 D28 0.96120 -0.00003 0.00000 -0.00259 -0.00259 0.95861 D29 3.00940 -0.00004 0.00000 -0.00431 -0.00431 3.00509 D30 0.98920 -0.00004 0.00000 -0.00448 -0.00448 0.98472 D31 -1.15641 -0.00003 0.00000 -0.00338 -0.00338 -1.15979 D32 0.98859 0.00001 0.00000 -0.00369 -0.00369 0.98491 D33 -1.03160 0.00001 0.00000 -0.00385 -0.00385 -1.03546 D34 3.10597 0.00002 0.00000 -0.00276 -0.00276 3.10321 D35 1.59066 0.00003 0.00000 0.00148 0.00148 1.59214 D36 -1.19615 0.00002 0.00000 0.00217 0.00217 -1.19397 D37 -2.87210 0.00000 0.00000 0.00154 0.00154 -2.87056 D38 0.62428 -0.00002 0.00000 0.00224 0.00224 0.62651 D39 -0.31727 0.00002 0.00000 0.00100 0.00100 -0.31627 D40 -3.10408 0.00001 0.00000 0.00170 0.00170 -3.10238 D41 1.19462 0.00001 0.00000 -0.00013 -0.00013 1.19449 D42 -0.62552 0.00000 0.00000 -0.00064 -0.00064 -0.62616 D43 3.10079 0.00009 0.00000 0.00201 0.00200 3.10279 D44 -1.59225 -0.00001 0.00000 0.00066 0.00066 -1.59159 D45 2.87080 -0.00001 0.00000 0.00015 0.00015 2.87095 D46 0.31392 0.00007 0.00000 0.00279 0.00279 0.31671 D47 0.38261 -0.00001 0.00000 0.00005 0.00005 0.38265 D48 -1.53642 -0.00010 0.00000 -0.00166 -0.00166 -1.53808 D49 2.16184 -0.00002 0.00000 0.00095 0.00095 2.16279 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.005709 0.001800 NO RMS Displacement 0.001573 0.001200 NO Predicted change in Energy=-1.731441D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.055138 -3.558751 -1.223093 2 1 0 1.226467 -2.500301 -1.288285 3 1 0 1.946140 -4.150831 -1.338907 4 6 0 -0.157140 -4.072065 -1.667018 5 1 0 -0.228761 -5.132250 -1.835518 6 6 0 -1.334021 -3.354679 -1.491543 7 1 0 -1.306647 -2.283990 -1.574510 8 1 0 -2.263659 -3.791589 -1.812007 9 6 0 -1.564972 -3.420911 0.513710 10 1 0 -1.736504 -4.479258 0.580403 11 1 0 -2.455460 -2.828204 0.629983 12 6 0 -0.352699 -2.908123 0.958516 13 1 0 -0.280664 -1.848025 1.127184 14 6 0 0.823480 -3.626065 0.782379 15 1 0 0.794644 -4.696709 0.864966 16 1 0 1.753306 -3.190245 1.103590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074206 0.000000 3 H 1.076038 1.801316 0.000000 4 C 1.389309 2.127968 2.130176 0.000000 5 H 2.121170 3.056846 2.437212 1.075879 0.000000 6 C 2.412839 2.706912 3.378848 1.389418 2.121245 7 H 2.706758 2.558395 3.757822 2.127707 3.056559 8 H 3.378676 3.758017 4.251505 2.130050 2.436953 9 C 3.146500 3.447730 4.036445 2.676111 3.198909 10 H 3.448651 4.023365 4.165751 2.776887 2.921706 11 H 4.036320 4.164596 4.999995 3.479321 4.042958 12 C 2.676703 2.776364 3.479531 2.878617 3.573336 13 H 3.199180 2.920856 4.042670 3.573399 4.423396 14 C 2.019929 2.391107 2.456746 2.675832 3.198310 15 H 2.392236 3.105989 2.545778 2.776151 2.920560 16 H 2.456967 2.544533 2.631673 3.479035 4.042070 6 7 8 9 10 6 C 0.000000 7 H 1.074247 0.000000 8 H 1.076019 1.801425 0.000000 9 C 2.019595 2.391649 2.456527 0.000000 10 H 2.391575 3.106064 2.544486 1.074230 0.000000 11 H 2.456760 2.544745 2.632150 1.076006 1.801481 12 C 2.676788 2.777730 3.479667 1.389392 2.127522 13 H 3.199578 2.922646 4.043335 2.121266 3.056440 14 C 3.146296 3.448700 4.035921 2.412255 2.705965 15 H 3.447519 4.023391 4.163970 2.705333 2.556358 16 H 4.036501 4.166153 4.999833 3.378185 3.756867 11 12 13 14 15 11 H 0.000000 12 C 2.129771 0.000000 13 H 2.436739 1.075846 0.000000 14 C 3.378054 1.389194 2.121191 0.000000 15 H 3.756288 2.127013 3.056148 1.074211 0.000000 16 H 4.250774 2.129764 2.437036 1.075961 1.801501 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 -0.977448 1.205954 0.257093 2 1 0 -0.822082 1.278662 1.317514 3 1 0 -1.301727 2.125347 -0.198337 4 6 0 -1.412122 -0.000495 -0.277433 5 1 0 -1.803827 -0.000457 -1.279472 6 6 0 -0.976256 -1.206884 0.256542 7 1 0 -0.822384 -1.279732 1.317213 8 1 0 -1.299780 -2.126157 -0.199623 9 6 0 0.977107 -1.205783 -0.256430 10 1 0 0.823238 -1.278532 -1.317090 11 1 0 1.301923 -2.124668 0.199567 12 6 0 1.412519 0.000805 0.277399 13 1 0 1.804331 0.001203 1.279361 14 6 0 0.975951 1.206471 -0.257052 15 1 0 0.821853 1.277826 -1.317755 16 1 0 1.299943 2.126106 0.197915 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902387 4.0354228 2.4720630 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 231.7716807391 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\retry\b)\chair TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000078 -0.000092 -0.002816 Ang= 0.32 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) = -231.619321930 A.U. after 10 cycles NFock= 10 Conv=0.27D-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 -0.000050593 -0.000091011 0.000030498 2 1 -0.000079980 0.000017457 -0.000109456 3 1 -0.000034300 -0.000000169 0.000000686 4 6 0.000060265 0.000100768 -0.000091217 5 1 0.000013455 0.000023095 -0.000012790 6 6 0.000046438 -0.000030015 0.000080191 7 1 0.000048504 -0.000009264 -0.000024367 8 1 0.000005213 0.000016579 0.000000667 9 6 -0.000046259 0.000073229 0.000060411 10 1 0.000014268 -0.000010238 0.000020014 11 1 -0.000044644 -0.000042040 -0.000031558 12 6 -0.000025677 0.000000202 -0.000136618 13 1 -0.000001651 0.000001410 0.000024513 14 6 -0.000006162 0.000001234 0.000252590 15 1 0.000037648 -0.000028462 -0.000033771 16 1 0.000063475 -0.000022776 -0.000029793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252590 RMS 0.000060661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140306 RMS 0.000030799 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06199 0.00329 0.01113 0.01366 0.01549 Eigenvalues --- 0.01580 0.01690 0.02702 0.02822 0.03202 Eigenvalues --- 0.03435 0.03675 0.04529 0.05110 0.05370 Eigenvalues --- 0.05582 0.05740 0.06078 0.06187 0.06362 Eigenvalues --- 0.06764 0.07960 0.09734 0.10151 0.13307 Eigenvalues --- 0.13554 0.13684 0.15983 0.29223 0.33130 Eigenvalues --- 0.34659 0.36951 0.37116 0.38000 0.38097 Eigenvalues --- 0.38161 0.38324 0.38365 0.38546 0.40472 Eigenvalues --- 0.44173 0.49517 Eigenvectors required to have negative eigenvalues: R10 R4 D43 D2 R13 1 -0.56084 0.45324 -0.16125 -0.15820 0.15643 R7 R3 R15 D21 D24 1 0.15536 -0.15335 -0.15321 -0.13403 -0.13162 RFO step: Lambda0=3.272426664D-08 Lambda=-1.14858264D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053664 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02996 -0.00001 0.00000 0.00004 0.00004 2.02999 R2 2.03342 -0.00003 0.00000 -0.00009 -0.00009 2.03332 R3 2.62541 -0.00014 0.00000 -0.00008 -0.00008 2.62534 R4 3.81711 0.00006 0.00000 0.00095 0.00095 3.81806 R5 4.80847 0.00006 0.00000 0.00219 0.00219 4.81066 R6 2.03312 -0.00002 0.00000 -0.00005 -0.00005 2.03306 R7 2.62562 -0.00006 0.00000 -0.00022 -0.00022 2.62540 R8 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R9 2.03338 -0.00001 0.00000 -0.00004 -0.00004 2.03334 R10 3.81648 0.00002 0.00000 0.00137 0.00137 3.81786 R11 2.03000 0.00001 0.00000 0.00003 0.00003 2.03003 R12 2.03336 0.00001 0.00000 -0.00001 -0.00001 2.03335 R13 2.62557 0.00001 0.00000 -0.00020 -0.00020 2.62537 R14 2.03305 0.00001 0.00000 0.00002 0.00002 2.03308 R15 2.62520 0.00006 0.00000 0.00014 0.00014 2.62534 R16 2.02996 0.00002 0.00000 0.00005 0.00005 2.03001 R17 2.03327 0.00001 0.00000 0.00005 0.00005 2.03332 A1 1.98621 0.00003 0.00000 0.00030 0.00030 1.98651 A2 2.07583 -0.00005 0.00000 -0.00111 -0.00111 2.07471 A3 1.68241 0.00000 0.00000 0.00071 0.00071 1.68312 A4 2.07697 0.00000 0.00000 0.00012 0.00012 2.07709 A5 1.75533 -0.00001 0.00000 -0.00002 -0.00002 1.75531 A6 1.77711 0.00005 0.00000 0.00055 0.00055 1.77767 A7 1.27532 -0.00001 0.00000 -0.00079 -0.00079 1.27453 A8 2.06260 0.00001 0.00000 0.00023 0.00023 2.06283 A9 2.10363 -0.00003 0.00000 -0.00049 -0.00049 2.10314 A10 2.06256 0.00002 0.00000 0.00023 0.00023 2.06279 A11 2.07519 -0.00003 0.00000 -0.00044 -0.00044 2.07475 A12 2.07663 -0.00001 0.00000 0.00036 0.00036 2.07699 A13 1.77759 0.00007 0.00000 0.00014 0.00014 1.77773 A14 1.98637 0.00001 0.00000 0.00016 0.00016 1.98653 A15 1.68332 0.00000 0.00000 -0.00004 -0.00004 1.68328 A16 1.75544 -0.00003 0.00000 -0.00026 -0.00026 1.75518 A17 1.68325 0.00004 0.00000 -0.00009 -0.00009 1.68315 A18 1.75571 0.00000 0.00000 -0.00055 -0.00055 1.75517 A19 1.77827 -0.00007 0.00000 -0.00068 -0.00068 1.77759 A20 1.98651 -0.00002 0.00000 -0.00004 -0.00004 1.98646 A21 2.07495 -0.00001 0.00000 -0.00006 -0.00006 2.07489 A22 2.07623 0.00004 0.00000 0.00083 0.00083 2.07707 A23 2.06268 -0.00002 0.00000 0.00014 0.00014 2.06281 A24 2.10296 0.00005 0.00000 0.00030 0.00030 2.10326 A25 2.06284 -0.00002 0.00000 -0.00007 -0.00007 2.06277 A26 1.77804 -0.00005 0.00000 -0.00060 -0.00060 1.77744 A27 1.68366 0.00000 0.00000 -0.00053 -0.00053 1.68313 A28 1.75564 -0.00002 0.00000 -0.00029 -0.00029 1.75535 A29 2.07443 0.00003 0.00000 0.00045 0.00045 2.07488 A30 2.07657 0.00003 0.00000 0.00044 0.00044 2.07701 A31 1.98663 -0.00001 0.00000 -0.00011 -0.00011 1.98652 A32 1.21352 0.00000 0.00000 0.00005 0.00005 1.21357 D1 -1.45406 0.00001 0.00000 -0.00026 -0.00026 -1.45431 D2 2.24358 0.00005 0.00000 0.00090 0.00090 2.24448 D3 0.37070 0.00001 0.00000 0.00014 0.00014 0.37083 D4 2.87212 -0.00003 0.00000 -0.00096 -0.00096 2.87115 D5 -0.62403 -0.00004 0.00000 -0.00102 -0.00102 -0.62505 D6 0.31550 0.00001 0.00000 0.00023 0.00023 0.31573 D7 3.10254 0.00001 0.00000 0.00017 0.00017 3.10271 D8 -1.59199 -0.00001 0.00000 -0.00016 -0.00016 -1.59215 D9 1.19505 -0.00002 0.00000 -0.00022 -0.00022 1.19483 D10 1.15882 -0.00002 0.00000 -0.00058 -0.00058 1.15824 D11 -3.00653 -0.00001 0.00000 -0.00043 -0.00043 -3.00696 D12 -0.98594 -0.00003 0.00000 -0.00074 -0.00074 -0.98668 D13 -3.10460 0.00000 0.00000 -0.00009 -0.00009 -3.10469 D14 -0.98677 0.00002 0.00000 0.00006 0.00006 -0.98671 D15 1.03382 0.00000 0.00000 -0.00025 -0.00025 1.03357 D16 -0.95984 0.00002 0.00000 0.00023 0.00023 -0.95962 D17 1.15799 0.00003 0.00000 0.00038 0.00038 1.15837 D18 -3.10461 0.00001 0.00000 0.00007 0.00007 -3.10454 D19 -0.80584 -0.00003 0.00000 -0.00050 -0.00050 -0.80634 D20 0.62557 0.00003 0.00000 -0.00013 -0.00013 0.62544 D21 -3.10246 -0.00001 0.00000 0.00006 0.00006 -3.10240 D22 -1.19466 0.00000 0.00000 -0.00002 -0.00002 -1.19468 D23 -2.87057 0.00002 0.00000 -0.00019 -0.00019 -2.87075 D24 -0.31541 -0.00002 0.00000 0.00000 0.00000 -0.31541 D25 1.59238 -0.00001 0.00000 -0.00008 -0.00008 1.59231 D26 -1.15969 0.00001 0.00000 0.00094 0.00094 -1.15875 D27 3.10312 0.00002 0.00000 0.00113 0.00113 3.10425 D28 0.95861 0.00000 0.00000 0.00067 0.00067 0.95928 D29 3.00509 0.00002 0.00000 0.00138 0.00138 3.00647 D30 0.98472 0.00003 0.00000 0.00157 0.00157 0.98629 D31 -1.15979 0.00001 0.00000 0.00111 0.00111 -1.15868 D32 0.98491 0.00001 0.00000 0.00128 0.00128 0.98619 D33 -1.03546 0.00003 0.00000 0.00147 0.00147 -1.03399 D34 3.10321 0.00000 0.00000 0.00101 0.00101 3.10422 D35 1.59214 0.00000 0.00000 0.00016 0.00016 1.59230 D36 -1.19397 0.00000 0.00000 -0.00097 -0.00097 -1.19495 D37 -2.87056 0.00000 0.00000 -0.00040 -0.00040 -2.87096 D38 0.62651 0.00000 0.00000 -0.00153 -0.00153 0.62498 D39 -0.31627 0.00002 0.00000 0.00093 0.00093 -0.31535 D40 -3.10238 0.00002 0.00000 -0.00021 -0.00021 -3.10259 D41 1.19449 0.00000 0.00000 0.00055 0.00055 1.19505 D42 -0.62616 0.00003 0.00000 0.00140 0.00140 -0.62476 D43 3.10279 -0.00004 0.00000 -0.00001 -0.00001 3.10278 D44 -1.59159 0.00000 0.00000 -0.00062 -0.00062 -1.59221 D45 2.87095 0.00002 0.00000 0.00022 0.00022 2.87117 D46 0.31671 -0.00005 0.00000 -0.00118 -0.00118 0.31553 D47 0.38265 0.00000 0.00000 -0.00002 -0.00002 0.38264 D48 -1.53808 0.00006 0.00000 0.00072 0.00072 -1.53736 D49 2.16279 -0.00002 0.00000 -0.00079 -0.00079 2.16200 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002393 0.001800 NO RMS Displacement 0.000537 0.001200 YES Predicted change in Energy=-5.579121D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.054909 -3.559045 -1.222970 2 1 0 1.225529 -2.500529 -1.289265 3 1 0 1.946000 -4.150908 -1.338760 4 6 0 -0.157213 -4.072269 -1.667296 5 1 0 -0.229028 -5.132374 -1.836037 6 6 0 -1.333699 -3.354492 -1.491691 7 1 0 -1.305380 -2.283808 -1.574340 8 1 0 -2.263683 -3.790625 -1.812133 9 6 0 -1.565100 -3.421063 0.514232 10 1 0 -1.736110 -4.479528 0.580686 11 1 0 -2.456035 -2.828896 0.629787 12 6 0 -0.352840 -2.907987 0.958407 13 1 0 -0.280870 -1.847876 1.127093 14 6 0 0.823535 -3.625943 0.783055 15 1 0 0.795108 -4.696646 0.865356 16 1 0 1.753525 -3.190008 1.103724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074227 0.000000 3 H 1.075989 1.801466 0.000000 4 C 1.389268 2.127264 2.130170 0.000000 5 H 2.121252 3.056355 2.437479 1.075850 0.000000 6 C 2.412364 2.705527 3.378474 1.389302 2.121259 7 H 2.705671 2.556118 3.756732 2.127328 3.056363 8 H 3.378431 3.756640 4.251508 2.130145 2.437352 9 C 3.146642 3.447839 4.036592 2.676803 3.199599 10 H 3.448224 4.022992 4.165357 2.777084 2.921995 11 H 4.036403 4.164673 5.000080 3.479533 4.043001 12 C 2.676572 2.776563 3.479439 2.878913 3.573814 13 H 3.199250 2.921298 4.042690 3.573769 4.423885 14 C 2.020432 2.392210 2.457156 2.676807 3.199510 15 H 2.392224 3.106539 2.545684 2.776884 2.921684 16 H 2.457185 2.545693 2.631749 3.479634 4.042956 6 7 8 9 10 6 C 0.000000 7 H 1.074243 0.000000 8 H 1.075996 1.801496 0.000000 9 C 2.020323 2.392266 2.456943 0.000000 10 H 2.392151 3.106582 2.545290 1.074248 0.000000 11 H 2.456941 2.545447 2.631519 1.076002 1.801468 12 C 2.676645 2.777002 3.479406 1.389285 2.127404 13 H 3.199433 2.921882 4.042879 2.121265 3.056448 14 C 3.146715 3.448322 4.036464 2.412430 2.705798 15 H 3.448024 4.023178 4.164856 2.705731 2.556412 16 H 4.036605 4.165348 5.000092 3.378485 3.756858 11 12 13 14 15 11 H 0.000000 12 C 2.130182 0.000000 13 H 2.437428 1.075858 0.000000 14 C 3.378514 1.389269 2.121225 0.000000 15 H 3.756849 2.127380 3.056424 1.074237 0.000000 16 H 4.251519 2.130124 2.437340 1.075988 1.801483 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 -0.976494 1.206544 0.256833 2 1 0 -0.822129 1.278211 1.317493 3 1 0 -1.299939 2.126307 -0.198328 4 6 0 -1.412492 0.000591 -0.277629 5 1 0 -1.804332 0.000801 -1.279584 6 6 0 -0.977458 -1.205820 0.256672 7 1 0 -0.823490 -1.277907 1.317377 8 1 0 -1.301472 -2.125200 -0.198874 9 6 0 0.976553 -1.206598 -0.256694 10 1 0 0.822388 -1.278638 -1.317379 11 1 0 1.299822 -2.126259 0.198828 12 6 0 1.412359 -0.000513 0.277671 13 1 0 1.804133 -0.000576 1.279660 14 6 0 0.977541 1.205833 -0.256869 15 1 0 0.823240 1.277775 -1.317530 16 1 0 1.301730 2.125260 0.198437 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905341 4.0340022 2.4717148 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 231.7608467782 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\retry\b)\chair TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 0.000047 0.000417 Ang= -0.05 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) = -231.619322457 A.U. after 9 cycles NFock= 9 Conv=0.52D-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 -0.000004905 -0.000004931 -0.000033435 2 1 0.000005274 0.000009865 -0.000000804 3 1 0.000001346 -0.000002989 0.000002348 4 6 -0.000001707 -0.000002482 0.000018963 5 1 0.000002326 -0.000000870 0.000000268 6 6 0.000005734 -0.000013995 -0.000003808 7 1 -0.000001002 -0.000000547 0.000008257 8 1 0.000000409 0.000008482 -0.000010855 9 6 0.000002646 0.000010605 -0.000036713 10 1 0.000014570 0.000004640 0.000009575 11 1 0.000007760 -0.000002640 0.000010669 12 6 0.000002531 -0.000017798 0.000039817 13 1 -0.000002930 -0.000005822 -0.000001843 14 6 -0.000027950 0.000017678 -0.000004225 15 1 -0.000010038 0.000001064 0.000007132 16 1 0.000005933 -0.000000261 -0.000005344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039817 RMS 0.000012452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023666 RMS 0.000006180 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06168 0.00505 0.00933 0.01388 0.01519 Eigenvalues --- 0.01564 0.01734 0.02754 0.03010 0.03178 Eigenvalues --- 0.03463 0.03666 0.04598 0.05177 0.05369 Eigenvalues --- 0.05586 0.05742 0.06088 0.06190 0.06481 Eigenvalues --- 0.06834 0.07970 0.09700 0.10153 0.13309 Eigenvalues --- 0.13559 0.13699 0.16131 0.29220 0.33136 Eigenvalues --- 0.34667 0.36957 0.37117 0.38000 0.38098 Eigenvalues --- 0.38162 0.38324 0.38365 0.38547 0.40611 Eigenvalues --- 0.44201 0.49510 Eigenvectors required to have negative eigenvalues: R10 R4 D2 R13 D43 1 -0.55097 0.46495 -0.16150 0.15600 -0.15595 R7 R3 R15 D46 D21 1 0.15500 -0.15396 -0.15275 -0.13381 -0.13380 RFO step: Lambda0=2.629357114D-09 Lambda=-6.54315451D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024424 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02999 0.00001 0.00000 0.00005 0.00005 2.03005 R2 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R3 2.62534 -0.00001 0.00000 0.00001 0.00001 2.62534 R4 3.81806 0.00001 0.00000 0.00006 0.00006 3.81813 R5 4.81066 0.00000 0.00000 0.00010 0.00010 4.81076 R6 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R7 2.62540 -0.00001 0.00000 -0.00008 -0.00008 2.62532 R8 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R9 2.03334 0.00000 0.00000 0.00000 0.00000 2.03333 R10 3.81786 0.00000 0.00000 0.00030 0.00030 3.81816 R11 2.03003 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R12 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R13 2.62537 -0.00002 0.00000 -0.00004 -0.00004 2.62533 R14 2.03308 -0.00001 0.00000 -0.00003 -0.00003 2.03305 R15 2.62534 -0.00002 0.00000 0.00001 0.00001 2.62535 R16 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R17 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 A1 1.98651 0.00000 0.00000 -0.00001 -0.00001 1.98649 A2 2.07471 0.00001 0.00000 -0.00003 -0.00003 2.07468 A3 1.68312 0.00000 0.00000 0.00011 0.00011 1.68323 A4 2.07709 0.00000 0.00000 0.00005 0.00005 2.07714 A5 1.75531 0.00000 0.00000 -0.00005 -0.00005 1.75526 A6 1.77767 -0.00001 0.00000 -0.00006 -0.00006 1.77761 A7 1.27453 0.00000 0.00000 -0.00013 -0.00013 1.27440 A8 2.06283 0.00000 0.00000 0.00003 0.00003 2.06286 A9 2.10314 0.00000 0.00000 -0.00002 -0.00002 2.10312 A10 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 A11 2.07475 0.00000 0.00000 0.00004 0.00004 2.07478 A12 2.07699 0.00000 0.00000 0.00016 0.00016 2.07715 A13 1.77773 -0.00001 0.00000 -0.00020 -0.00020 1.77753 A14 1.98653 0.00000 0.00000 -0.00001 -0.00001 1.98651 A15 1.68328 0.00000 0.00000 -0.00018 -0.00018 1.68310 A16 1.75518 0.00001 0.00000 0.00005 0.00005 1.75523 A17 1.68315 0.00000 0.00000 0.00004 0.00004 1.68320 A18 1.75517 0.00000 0.00000 0.00010 0.00010 1.75527 A19 1.77759 0.00001 0.00000 0.00010 0.00010 1.77769 A20 1.98646 0.00001 0.00000 0.00008 0.00008 1.98654 A21 2.07489 -0.00001 0.00000 -0.00028 -0.00028 2.07460 A22 2.07707 -0.00001 0.00000 0.00006 0.00006 2.07713 A23 2.06281 0.00000 0.00000 0.00009 0.00009 2.06290 A24 2.10326 -0.00001 0.00000 -0.00027 -0.00027 2.10299 A25 2.06277 0.00001 0.00000 0.00013 0.00013 2.06290 A26 1.77744 0.00001 0.00000 0.00024 0.00024 1.77768 A27 1.68313 0.00000 0.00000 0.00006 0.00006 1.68319 A28 1.75535 -0.00001 0.00000 -0.00013 -0.00013 1.75521 A29 2.07488 -0.00001 0.00000 -0.00026 -0.00026 2.07462 A30 2.07701 0.00000 0.00000 0.00013 0.00013 2.07714 A31 1.98652 0.00000 0.00000 0.00003 0.00003 1.98655 A32 1.21357 0.00001 0.00000 0.00009 0.00009 1.21366 D1 -1.45431 0.00000 0.00000 0.00005 0.00005 -1.45426 D2 2.24448 -0.00001 0.00000 0.00003 0.00003 2.24450 D3 0.37083 0.00000 0.00000 0.00004 0.00004 0.37087 D4 2.87115 0.00000 0.00000 -0.00017 -0.00017 2.87099 D5 -0.62505 0.00000 0.00000 0.00001 0.00001 -0.62504 D6 0.31573 -0.00001 0.00000 -0.00017 -0.00017 0.31555 D7 3.10271 0.00000 0.00000 0.00001 0.00001 3.10272 D8 -1.59215 0.00000 0.00000 -0.00009 -0.00009 -1.59224 D9 1.19483 0.00000 0.00000 0.00009 0.00009 1.19492 D10 1.15824 0.00000 0.00000 0.00009 0.00009 1.15833 D11 -3.00696 0.00000 0.00000 -0.00010 -0.00010 -3.00706 D12 -0.98668 0.00000 0.00000 -0.00009 -0.00009 -0.98677 D13 -3.10469 0.00000 0.00000 0.00009 0.00009 -3.10460 D14 -0.98671 0.00000 0.00000 -0.00010 -0.00010 -0.98681 D15 1.03357 0.00000 0.00000 -0.00009 -0.00009 1.03348 D16 -0.95962 0.00000 0.00000 0.00010 0.00010 -0.95952 D17 1.15837 -0.00001 0.00000 -0.00009 -0.00009 1.15828 D18 -3.10454 -0.00001 0.00000 -0.00007 -0.00007 -3.10462 D19 -0.80634 0.00000 0.00000 -0.00008 -0.00008 -0.80641 D20 0.62544 -0.00001 0.00000 -0.00060 -0.00060 0.62484 D21 -3.10240 -0.00001 0.00000 -0.00027 -0.00027 -3.10267 D22 -1.19468 0.00000 0.00000 -0.00028 -0.00028 -1.19496 D23 -2.87075 -0.00001 0.00000 -0.00043 -0.00043 -2.87118 D24 -0.31541 -0.00001 0.00000 -0.00010 -0.00010 -0.31550 D25 1.59231 0.00000 0.00000 -0.00010 -0.00010 1.59221 D26 -1.15875 0.00001 0.00000 0.00064 0.00064 -1.15811 D27 3.10425 0.00000 0.00000 0.00052 0.00052 3.10477 D28 0.95928 0.00000 0.00000 0.00038 0.00038 0.95966 D29 3.00647 0.00001 0.00000 0.00071 0.00071 3.00718 D30 0.98629 0.00000 0.00000 0.00059 0.00059 0.98688 D31 -1.15868 0.00000 0.00000 0.00045 0.00045 -1.15823 D32 0.98619 0.00001 0.00000 0.00076 0.00076 0.98695 D33 -1.03399 0.00000 0.00000 0.00064 0.00064 -1.03335 D34 3.10422 0.00000 0.00000 0.00050 0.00050 3.10472 D35 1.59230 0.00000 0.00000 -0.00009 -0.00009 1.59221 D36 -1.19495 0.00001 0.00000 0.00004 0.00004 -1.19491 D37 -2.87096 0.00000 0.00000 -0.00007 -0.00007 -2.87103 D38 0.62498 0.00001 0.00000 0.00005 0.00005 0.62504 D39 -0.31535 -0.00001 0.00000 -0.00031 -0.00031 -0.31565 D40 -3.10259 -0.00001 0.00000 -0.00018 -0.00018 -3.10277 D41 1.19505 -0.00001 0.00000 -0.00022 -0.00022 1.19482 D42 -0.62476 -0.00001 0.00000 -0.00035 -0.00035 -0.62511 D43 3.10278 -0.00001 0.00000 -0.00017 -0.00017 3.10261 D44 -1.59221 0.00000 0.00000 -0.00009 -0.00009 -1.59229 D45 2.87117 0.00000 0.00000 -0.00022 -0.00022 2.87095 D46 0.31553 0.00000 0.00000 -0.00003 -0.00003 0.31550 D47 0.38264 0.00000 0.00000 0.00001 0.00001 0.38264 D48 -1.53736 -0.00001 0.00000 -0.00025 -0.00025 -1.53761 D49 2.16200 0.00000 0.00000 0.00002 0.00002 2.16202 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001121 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-3.140168D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0204 -DE/DX = 0.0 ! ! R5 R(2,16) 2.5457 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,8) 1.076 -DE/DX = 0.0 ! ! R10 R(6,9) 2.0203 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R12 R(9,11) 1.076 -DE/DX = 0.0 ! ! R13 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R15 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R17 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8185 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8723 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.4358 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.0084 -DE/DX = 0.0 ! ! A5 A(3,1,14) 100.572 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.8529 -DE/DX = 0.0 ! ! A7 A(1,2,16) 73.0253 -DE/DX = 0.0 ! ! A8 A(1,4,5) 118.1913 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.5011 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.1891 -DE/DX = 0.0 ! ! A11 A(4,6,7) 118.8741 -DE/DX = 0.0 ! ! A12 A(4,6,8) 119.0027 -DE/DX = 0.0 ! ! A13 A(4,6,9) 101.8567 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8196 -DE/DX = 0.0 ! ! A15 A(7,6,9) 96.445 -DE/DX = 0.0 ! ! A16 A(8,6,9) 100.5642 -DE/DX = 0.0 ! ! A17 A(6,9,10) 96.4375 -DE/DX = 0.0 ! ! A18 A(6,9,11) 100.5638 -DE/DX = 0.0 ! ! A19 A(6,9,12) 101.8485 -DE/DX = 0.0 ! ! A20 A(10,9,11) 113.816 -DE/DX = 0.0 ! ! A21 A(10,9,12) 118.8823 -DE/DX = 0.0 ! ! A22 A(11,9,12) 119.0071 -DE/DX = 0.0 ! ! A23 A(9,12,13) 118.1905 -DE/DX = 0.0 ! ! A24 A(9,12,14) 120.5077 -DE/DX = 0.0 ! ! A25 A(13,12,14) 118.1882 -DE/DX = 0.0 ! ! A26 A(1,14,12) 101.8398 -DE/DX = 0.0 ! ! A27 A(1,14,15) 96.4364 -DE/DX = 0.0 ! ! A28 A(1,14,16) 100.5739 -DE/DX = 0.0 ! ! A29 A(12,14,15) 118.8821 -DE/DX = 0.0 ! ! A30 A(12,14,16) 119.0041 -DE/DX = 0.0 ! ! A31 A(15,14,16) 113.8194 -DE/DX = 0.0 ! ! A32 A(2,16,14) 69.5323 -DE/DX = 0.0 ! ! D1 D(3,1,2,16) -83.3261 -DE/DX = 0.0 ! ! D2 D(4,1,2,16) 128.5992 -DE/DX = 0.0 ! ! D3 D(14,1,2,16) 21.2472 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 164.505 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -35.8126 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 18.0898 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 177.7722 -DE/DX = 0.0 ! ! D8 D(14,1,4,5) -91.2237 -DE/DX = 0.0 ! ! D9 D(14,1,4,6) 68.4587 -DE/DX = 0.0 ! ! D10 D(2,1,14,12) 66.3625 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) -172.2859 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -56.5327 -DE/DX = 0.0 ! ! D13 D(3,1,14,12) -177.8858 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) -56.5342 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) 59.2191 -DE/DX = 0.0 ! ! D16 D(4,1,14,12) -54.982 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) 66.3696 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) -177.8771 -DE/DX = 0.0 ! ! D19 D(1,2,16,14) -46.1997 -DE/DX = 0.0 ! ! D20 D(1,4,6,7) 35.835 -DE/DX = 0.0 ! ! D21 D(1,4,6,8) -177.7544 -DE/DX = 0.0 ! ! D22 D(1,4,6,9) -68.4503 -DE/DX = 0.0 ! ! D23 D(5,4,6,7) -164.4821 -DE/DX = 0.0 ! ! D24 D(5,4,6,8) -18.0715 -DE/DX = 0.0 ! ! D25 D(5,4,6,9) 91.2325 -DE/DX = 0.0 ! ! D26 D(4,6,9,10) -66.3916 -DE/DX = 0.0 ! ! D27 D(4,6,9,11) 177.8606 -DE/DX = 0.0 ! ! D28 D(4,6,9,12) 54.9628 -DE/DX = 0.0 ! ! D29 D(7,6,9,10) 172.2581 -DE/DX = 0.0 ! ! D30 D(7,6,9,11) 56.5103 -DE/DX = 0.0 ! ! D31 D(7,6,9,12) -66.3875 -DE/DX = 0.0 ! ! D32 D(8,6,9,10) 56.5045 -DE/DX = 0.0 ! ! D33 D(8,6,9,11) -59.2433 -DE/DX = 0.0 ! ! D34 D(8,6,9,12) 177.8589 -DE/DX = 0.0 ! ! D35 D(6,9,12,13) 91.2321 -DE/DX = 0.0 ! ! D36 D(6,9,12,14) -68.4654 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -164.4937 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 35.8089 -DE/DX = 0.0 ! ! D39 D(11,9,12,13) -18.068 -DE/DX = 0.0 ! ! D40 D(11,9,12,14) -177.7654 -DE/DX = 0.0 ! ! D41 D(9,12,14,1) 68.4711 -DE/DX = 0.0 ! ! D42 D(9,12,14,15) -35.7962 -DE/DX = 0.0 ! ! D43 D(9,12,14,16) 177.7764 -DE/DX = 0.0 ! ! D44 D(13,12,14,1) -91.2267 -DE/DX = 0.0 ! ! D45 D(13,12,14,15) 164.5059 -DE/DX = 0.0 ! ! D46 D(13,12,14,16) 18.0786 -DE/DX = 0.0 ! ! D47 D(1,14,16,2) 21.9234 -DE/DX = 0.0 ! ! D48 D(12,14,16,2) -88.0841 -DE/DX = 0.0 ! ! D49 D(15,14,16,2) 123.8736 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.054909 -3.559045 -1.222970 2 1 0 1.225529 -2.500529 -1.289265 3 1 0 1.946000 -4.150908 -1.338760 4 6 0 -0.157213 -4.072269 -1.667296 5 1 0 -0.229028 -5.132374 -1.836037 6 6 0 -1.333699 -3.354492 -1.491691 7 1 0 -1.305380 -2.283808 -1.574340 8 1 0 -2.263683 -3.790625 -1.812133 9 6 0 -1.565100 -3.421063 0.514232 10 1 0 -1.736110 -4.479528 0.580686 11 1 0 -2.456035 -2.828896 0.629787 12 6 0 -0.352840 -2.907987 0.958407 13 1 0 -0.280870 -1.847876 1.127093 14 6 0 0.823535 -3.625943 0.783055 15 1 0 0.795108 -4.696646 0.865356 16 1 0 1.753525 -3.190008 1.103724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074227 0.000000 3 H 1.075989 1.801466 0.000000 4 C 1.389268 2.127264 2.130170 0.000000 5 H 2.121252 3.056355 2.437479 1.075850 0.000000 6 C 2.412364 2.705527 3.378474 1.389302 2.121259 7 H 2.705671 2.556118 3.756732 2.127328 3.056363 8 H 3.378431 3.756640 4.251508 2.130145 2.437352 9 C 3.146642 3.447839 4.036592 2.676803 3.199599 10 H 3.448224 4.022992 4.165357 2.777084 2.921995 11 H 4.036403 4.164673 5.000080 3.479533 4.043001 12 C 2.676572 2.776563 3.479439 2.878913 3.573814 13 H 3.199250 2.921298 4.042690 3.573769 4.423885 14 C 2.020432 2.392210 2.457156 2.676807 3.199510 15 H 2.392224 3.106539 2.545684 2.776884 2.921684 16 H 2.457185 2.545693 2.631749 3.479634 4.042956 6 7 8 9 10 6 C 0.000000 7 H 1.074243 0.000000 8 H 1.075996 1.801496 0.000000 9 C 2.020323 2.392266 2.456943 0.000000 10 H 2.392151 3.106582 2.545290 1.074248 0.000000 11 H 2.456941 2.545447 2.631519 1.076002 1.801468 12 C 2.676645 2.777002 3.479406 1.389285 2.127404 13 H 3.199433 2.921882 4.042879 2.121265 3.056448 14 C 3.146715 3.448322 4.036464 2.412430 2.705798 15 H 3.448024 4.023178 4.164856 2.705731 2.556412 16 H 4.036605 4.165348 5.000092 3.378485 3.756858 11 12 13 14 15 11 H 0.000000 12 C 2.130182 0.000000 13 H 2.437428 1.075858 0.000000 14 C 3.378514 1.389269 2.121225 0.000000 15 H 3.756849 2.127380 3.056424 1.074237 0.000000 16 H 4.251519 2.130124 2.437340 1.075988 1.801483 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 -0.976494 1.206544 0.256833 2 1 0 -0.822129 1.278211 1.317493 3 1 0 -1.299939 2.126307 -0.198328 4 6 0 -1.412492 0.000591 -0.277629 5 1 0 -1.804332 0.000801 -1.279584 6 6 0 -0.977458 -1.205820 0.256672 7 1 0 -0.823490 -1.277907 1.317377 8 1 0 -1.301472 -2.125200 -0.198874 9 6 0 0.976553 -1.206598 -0.256694 10 1 0 0.822388 -1.278638 -1.317379 11 1 0 1.299822 -2.126259 0.198828 12 6 0 1.412359 -0.000513 0.277671 13 1 0 1.804133 -0.000576 1.279660 14 6 0 0.977541 1.205833 -0.256869 15 1 0 0.823240 1.277775 -1.317530 16 1 0 1.301730 2.125260 0.198437 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905341 4.0340022 2.4717148 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03224 -0.95524 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33712 -0.28104 Alpha virt. eigenvalues -- 0.14414 0.20679 0.28001 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32785 0.33097 0.34110 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88001 0.88842 0.89372 Alpha virt. eigenvalues -- 0.93602 0.97944 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12132 1.14695 1.20027 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29576 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45973 1.48850 1.61266 1.62742 1.67685 Alpha virt. eigenvalues -- 1.77722 1.95844 2.00064 2.28243 2.30811 Alpha virt. eigenvalues -- 2.75410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373173 0.397084 0.387642 0.438482 -0.042381 -0.112853 2 H 0.397084 0.474406 -0.024077 -0.049733 0.002275 0.000555 3 H 0.387642 -0.024077 0.471751 -0.044476 -0.002378 0.003385 4 C 0.438482 -0.049733 -0.044476 5.303761 0.407694 0.438430 5 H -0.042381 0.002275 -0.002378 0.407694 0.468748 -0.042381 6 C -0.112853 0.000555 0.003385 0.438430 -0.042381 5.373186 7 H 0.000554 0.001855 -0.000042 -0.049722 0.002274 0.397080 8 H 0.003386 -0.000042 -0.000062 -0.044485 -0.002379 0.387637 9 C -0.018450 0.000461 0.000187 -0.055814 0.000218 0.093342 10 H 0.000461 -0.000005 -0.000011 -0.006383 0.000397 -0.021007 11 H 0.000187 -0.000011 0.000000 0.001084 -0.000016 -0.010556 12 C -0.055835 -0.006394 0.001084 -0.052685 0.000010 -0.055828 13 H 0.000216 0.000398 -0.000016 0.000010 0.000004 0.000218 14 C 0.093280 -0.021009 -0.010548 -0.055809 0.000216 -0.018448 15 H -0.021003 0.000959 -0.000563 -0.006386 0.000398 0.000461 16 H -0.010544 -0.000563 -0.000292 0.001083 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000554 0.003386 -0.018450 0.000461 0.000187 -0.055835 2 H 0.001855 -0.000042 0.000461 -0.000005 -0.000011 -0.006394 3 H -0.000042 -0.000062 0.000187 -0.000011 0.000000 0.001084 4 C -0.049722 -0.044485 -0.055814 -0.006383 0.001084 -0.052685 5 H 0.002274 -0.002379 0.000218 0.000397 -0.000016 0.000010 6 C 0.397080 0.387637 0.093342 -0.021007 -0.010556 -0.055828 7 H 0.474397 -0.024076 -0.021007 0.000959 -0.000563 -0.006388 8 H -0.024076 0.471776 -0.010559 -0.000564 -0.000292 0.001085 9 C -0.021007 -0.010559 5.373156 0.397081 0.387637 0.438428 10 H 0.000959 -0.000564 0.397081 0.474371 -0.024079 -0.049710 11 H -0.000563 -0.000292 0.387637 -0.024079 0.471767 -0.044482 12 C -0.006388 0.001085 0.438428 -0.049710 -0.044482 5.303762 13 H 0.000397 -0.000016 -0.042375 0.002273 -0.002378 0.407692 14 C 0.000460 0.000187 -0.112825 0.000555 0.003385 0.438477 15 H -0.000005 -0.000011 0.000556 0.001853 -0.000042 -0.049713 16 H -0.000011 0.000000 0.003385 -0.000042 -0.000062 -0.044490 13 14 15 16 1 C 0.000216 0.093280 -0.021003 -0.010544 2 H 0.000398 -0.021009 0.000959 -0.000563 3 H -0.000016 -0.010548 -0.000563 -0.000292 4 C 0.000010 -0.055809 -0.006386 0.001083 5 H 0.000004 0.000216 0.000398 -0.000016 6 C 0.000218 -0.018448 0.000461 0.000187 7 H 0.000397 0.000460 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042375 -0.112825 0.000556 0.003385 10 H 0.002273 0.000555 0.001853 -0.000042 11 H -0.002378 0.003385 -0.000042 -0.000062 12 C 0.407692 0.438477 -0.049713 -0.044490 13 H 0.468719 -0.042381 0.002274 -0.002378 14 C -0.042381 5.373152 0.397083 0.387643 15 H 0.002274 0.397083 0.474364 -0.024075 16 H -0.002378 0.387643 -0.024075 0.471754 Mulliken charges: 1 1 C -0.433400 2 H 0.223839 3 H 0.218417 4 C -0.225051 5 H 0.207318 6 C -0.433409 7 H 0.223837 8 H 0.218415 9 C -0.433423 10 H 0.223850 11 H 0.218422 12 C -0.225012 13 H 0.207341 14 C -0.433418 15 H 0.223851 16 H 0.218422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008857 4 C -0.017733 6 C 0.008843 9 C 0.008849 12 C -0.017671 14 C 0.008855 Electronic spatial extent (au): = 569.8776 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= 0.0000 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3759 YY= -35.6415 ZZ= -36.8763 XY= 0.0037 XZ= 2.0255 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4113 YY= 3.3231 ZZ= 2.0882 XY= 0.0037 XZ= 2.0255 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= 0.0011 ZZZ= 0.0001 XYY= 0.0009 XXY= 0.0019 XXZ= 0.0001 XZZ= 0.0005 YZZ= -0.0011 YYZ= -0.0010 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6218 YYYY= -308.2323 ZZZZ= -86.4964 XXXY= 0.0251 XXXZ= 13.2359 YYYX= 0.0065 YYYZ= -0.0042 ZZZX= 2.6542 ZZZY= -0.0014 XXYY= -111.4812 XXZZ= -73.4593 YYZZ= -68.8250 XXYZ= -0.0018 YYXZ= 4.0257 ZZXY= 0.0018 N-N= 2.317608467782D+02 E-N=-1.001862461975D+03 KE= 2.312266836151D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RHF|3-21G|C6H10|JS4913|09-Feb-2016| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Ca rd Required||0,1|C,1.0549087239,-3.5590449015,-1.2229697618|H,1.225529 4055,-2.5005287293,-1.2892648143|H,1.9459998366,-4.1509081226,-1.33875 99941|C,-0.157213247,-4.0722693478,-1.6672955129|H,-0.2290276357,-5.13 23743558,-1.8360365011|C,-1.3336986158,-3.3544919166,-1.4916907986|H,- 1.3053804922,-2.2838075663,-1.5743397114|H,-2.2636831095,-3.7906250408 ,-1.8121328677|C,-1.565099928,-3.4210632414,0.5142319451|H,-1.73611009 23,-4.4795278961,0.5806857344|H,-2.4560351533,-2.8288960116,0.62978681 86|C,-0.3528401922,-2.9079870178,0.9584072189|H,-0.2808701177,-1.84787 58047,1.1270931107|C,0.8235353079,-3.6259433721,0.7830553949|H,0.79510 84351,-4.6966456061,0.8653562127|H,1.7535251647,-3.1900077394,1.103723 7965||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193225|RMSD=5.249e-0 09|RMSF=1.245e-005|Dipole=-0.0000095,0.0000593,0.0001814|Quadrupole=2. 3780214,1.933566,-4.3115874,-0.0621339,0.7755853,0.1440735|PG=C01 [X(C 6H10)]||@ THE MORE PROGRESS PHYSICAL SCIENCES MAKE, THE MORE THEY TEND TO ENTER THE DOMAIN OF MATHEMATICS, WHICH IS A KIND OF CENTRE TO WHICH THEY ALL CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 09 17:37:12 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\retry\b)\chair TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.0549087239,-3.5590449015,-1.2229697618 H,0,1.2255294055,-2.5005287293,-1.2892648143 H,0,1.9459998366,-4.1509081226,-1.3387599941 C,0,-0.157213247,-4.0722693478,-1.6672955129 H,0,-0.2290276357,-5.1323743558,-1.8360365011 C,0,-1.3336986158,-3.3544919166,-1.4916907986 H,0,-1.3053804922,-2.2838075663,-1.5743397114 H,0,-2.2636831095,-3.7906250408,-1.8121328677 C,0,-1.565099928,-3.4210632414,0.5142319451 H,0,-1.7361100923,-4.4795278961,0.5806857344 H,0,-2.4560351533,-2.8288960116,0.6297868186 C,0,-0.3528401922,-2.9079870178,0.9584072189 H,0,-0.2808701177,-1.8478758047,1.1270931107 C,0,0.8235353079,-3.6259433721,0.7830553949 H,0,0.7951084351,-4.6966456061,0.8653562127 H,0,1.7535251647,-3.1900077394,1.1037237965 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0204 calculate D2E/DX2 analytically ! ! R5 R(2,16) 2.5457 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R10 R(6,9) 2.0203 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8185 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8723 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 96.4358 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.0084 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 100.572 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 101.8529 calculate D2E/DX2 analytically ! ! A7 A(1,2,16) 73.0253 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 118.1913 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 120.5011 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 118.1891 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 118.8741 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 119.0027 calculate D2E/DX2 analytically ! ! A13 A(4,6,9) 101.8567 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 113.8196 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 96.445 calculate D2E/DX2 analytically ! ! A16 A(8,6,9) 100.5642 calculate D2E/DX2 analytically ! ! A17 A(6,9,10) 96.4375 calculate D2E/DX2 analytically ! ! A18 A(6,9,11) 100.5638 calculate D2E/DX2 analytically ! ! A19 A(6,9,12) 101.8485 calculate D2E/DX2 analytically ! ! A20 A(10,9,11) 113.816 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 118.8823 calculate D2E/DX2 analytically ! ! A22 A(11,9,12) 119.0071 calculate D2E/DX2 analytically ! ! A23 A(9,12,13) 118.1905 calculate D2E/DX2 analytically ! ! A24 A(9,12,14) 120.5077 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 118.1882 calculate D2E/DX2 analytically ! ! A26 A(1,14,12) 101.8398 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 96.4364 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 100.5739 calculate D2E/DX2 analytically ! ! A29 A(12,14,15) 118.8821 calculate D2E/DX2 analytically ! ! A30 A(12,14,16) 119.0041 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 113.8194 calculate D2E/DX2 analytically ! ! A32 A(2,16,14) 69.5323 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,16) -83.3261 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,16) 128.5992 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,16) 21.2472 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 164.505 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) -35.8126 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 18.0898 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 177.7722 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,5) -91.2237 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,6) 68.4587 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,12) 66.3625 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) -172.2859 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) -56.5327 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,12) -177.8858 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) -56.5342 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) 59.2191 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,12) -54.982 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) 66.3696 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) -177.8771 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,14) -46.1997 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,7) 35.835 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,8) -177.7544 calculate D2E/DX2 analytically ! ! D22 D(1,4,6,9) -68.4503 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,7) -164.4821 calculate D2E/DX2 analytically ! ! D24 D(5,4,6,8) -18.0715 calculate D2E/DX2 analytically ! ! D25 D(5,4,6,9) 91.2325 calculate D2E/DX2 analytically ! ! D26 D(4,6,9,10) -66.3916 calculate D2E/DX2 analytically ! ! D27 D(4,6,9,11) 177.8606 calculate D2E/DX2 analytically ! ! D28 D(4,6,9,12) 54.9628 calculate D2E/DX2 analytically ! ! D29 D(7,6,9,10) 172.2581 calculate D2E/DX2 analytically ! ! D30 D(7,6,9,11) 56.5103 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,12) -66.3875 calculate D2E/DX2 analytically ! ! D32 D(8,6,9,10) 56.5045 calculate D2E/DX2 analytically ! ! D33 D(8,6,9,11) -59.2433 calculate D2E/DX2 analytically ! ! D34 D(8,6,9,12) 177.8589 calculate D2E/DX2 analytically ! ! D35 D(6,9,12,13) 91.2321 calculate D2E/DX2 analytically ! ! D36 D(6,9,12,14) -68.4654 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -164.4937 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 35.8089 calculate D2E/DX2 analytically ! ! D39 D(11,9,12,13) -18.068 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,14) -177.7654 calculate D2E/DX2 analytically ! ! D41 D(9,12,14,1) 68.4711 calculate D2E/DX2 analytically ! ! D42 D(9,12,14,15) -35.7962 calculate D2E/DX2 analytically ! ! D43 D(9,12,14,16) 177.7764 calculate D2E/DX2 analytically ! ! D44 D(13,12,14,1) -91.2267 calculate D2E/DX2 analytically ! ! D45 D(13,12,14,15) 164.5059 calculate D2E/DX2 analytically ! ! D46 D(13,12,14,16) 18.0786 calculate D2E/DX2 analytically ! ! D47 D(1,14,16,2) 21.9234 calculate D2E/DX2 analytically ! ! D48 D(12,14,16,2) -88.0841 calculate D2E/DX2 analytically ! ! D49 D(15,14,16,2) 123.8736 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 1.054909 -3.559045 -1.222970 2 1 0 1.225529 -2.500529 -1.289265 3 1 0 1.946000 -4.150908 -1.338760 4 6 0 -0.157213 -4.072269 -1.667296 5 1 0 -0.229028 -5.132374 -1.836037 6 6 0 -1.333699 -3.354492 -1.491691 7 1 0 -1.305380 -2.283808 -1.574340 8 1 0 -2.263683 -3.790625 -1.812133 9 6 0 -1.565100 -3.421063 0.514232 10 1 0 -1.736110 -4.479528 0.580686 11 1 0 -2.456035 -2.828896 0.629787 12 6 0 -0.352840 -2.907987 0.958407 13 1 0 -0.280870 -1.847876 1.127093 14 6 0 0.823535 -3.625943 0.783055 15 1 0 0.795108 -4.696646 0.865356 16 1 0 1.753525 -3.190008 1.103724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074227 0.000000 3 H 1.075989 1.801466 0.000000 4 C 1.389268 2.127264 2.130170 0.000000 5 H 2.121252 3.056355 2.437479 1.075850 0.000000 6 C 2.412364 2.705527 3.378474 1.389302 2.121259 7 H 2.705671 2.556118 3.756732 2.127328 3.056363 8 H 3.378431 3.756640 4.251508 2.130145 2.437352 9 C 3.146642 3.447839 4.036592 2.676803 3.199599 10 H 3.448224 4.022992 4.165357 2.777084 2.921995 11 H 4.036403 4.164673 5.000080 3.479533 4.043001 12 C 2.676572 2.776563 3.479439 2.878913 3.573814 13 H 3.199250 2.921298 4.042690 3.573769 4.423885 14 C 2.020432 2.392210 2.457156 2.676807 3.199510 15 H 2.392224 3.106539 2.545684 2.776884 2.921684 16 H 2.457185 2.545693 2.631749 3.479634 4.042956 6 7 8 9 10 6 C 0.000000 7 H 1.074243 0.000000 8 H 1.075996 1.801496 0.000000 9 C 2.020323 2.392266 2.456943 0.000000 10 H 2.392151 3.106582 2.545290 1.074248 0.000000 11 H 2.456941 2.545447 2.631519 1.076002 1.801468 12 C 2.676645 2.777002 3.479406 1.389285 2.127404 13 H 3.199433 2.921882 4.042879 2.121265 3.056448 14 C 3.146715 3.448322 4.036464 2.412430 2.705798 15 H 3.448024 4.023178 4.164856 2.705731 2.556412 16 H 4.036605 4.165348 5.000092 3.378485 3.756858 11 12 13 14 15 11 H 0.000000 12 C 2.130182 0.000000 13 H 2.437428 1.075858 0.000000 14 C 3.378514 1.389269 2.121225 0.000000 15 H 3.756849 2.127380 3.056424 1.074237 0.000000 16 H 4.251519 2.130124 2.437340 1.075988 1.801483 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 -0.976494 1.206544 0.256833 2 1 0 -0.822129 1.278211 1.317493 3 1 0 -1.299939 2.126307 -0.198328 4 6 0 -1.412492 0.000591 -0.277629 5 1 0 -1.804332 0.000801 -1.279584 6 6 0 -0.977458 -1.205820 0.256672 7 1 0 -0.823490 -1.277907 1.317377 8 1 0 -1.301472 -2.125200 -0.198874 9 6 0 0.976553 -1.206598 -0.256694 10 1 0 0.822388 -1.278638 -1.317379 11 1 0 1.299822 -2.126259 0.198828 12 6 0 1.412359 -0.000513 0.277671 13 1 0 1.804133 -0.000576 1.279660 14 6 0 0.977541 1.205833 -0.256869 15 1 0 0.823240 1.277775 -1.317530 16 1 0 1.301730 2.125260 0.198437 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905341 4.0340022 2.4717148 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 231.7608467782 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\retry\b)\chair TS.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) = -231.619322457 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= 5.13D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.72D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.47D-10 5.53D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.72D-11 1.77D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.05D-12 4.47D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.25D-14 8.12D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 31 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= 4.85D-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 1.01D-03. 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= 8.22D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 300 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03224 -0.95524 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33712 -0.28104 Alpha virt. eigenvalues -- 0.14414 0.20679 0.28001 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32785 0.33097 0.34110 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88001 0.88842 0.89372 Alpha virt. eigenvalues -- 0.93602 0.97944 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12132 1.14695 1.20027 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29576 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45973 1.48850 1.61266 1.62742 1.67685 Alpha virt. eigenvalues -- 1.77722 1.95844 2.00064 2.28243 2.30811 Alpha virt. eigenvalues -- 2.75410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373173 0.397084 0.387642 0.438482 -0.042381 -0.112853 2 H 0.397084 0.474406 -0.024077 -0.049733 0.002275 0.000555 3 H 0.387642 -0.024077 0.471751 -0.044476 -0.002378 0.003385 4 C 0.438482 -0.049733 -0.044476 5.303761 0.407694 0.438430 5 H -0.042381 0.002275 -0.002378 0.407694 0.468748 -0.042381 6 C -0.112853 0.000555 0.003385 0.438430 -0.042381 5.373186 7 H 0.000554 0.001855 -0.000042 -0.049722 0.002274 0.397080 8 H 0.003386 -0.000042 -0.000062 -0.044485 -0.002379 0.387637 9 C -0.018450 0.000461 0.000187 -0.055814 0.000218 0.093342 10 H 0.000461 -0.000005 -0.000011 -0.006383 0.000397 -0.021007 11 H 0.000187 -0.000011 0.000000 0.001084 -0.000016 -0.010556 12 C -0.055835 -0.006394 0.001084 -0.052685 0.000010 -0.055828 13 H 0.000216 0.000398 -0.000016 0.000010 0.000004 0.000218 14 C 0.093280 -0.021009 -0.010548 -0.055809 0.000216 -0.018448 15 H -0.021003 0.000959 -0.000563 -0.006386 0.000398 0.000461 16 H -0.010544 -0.000563 -0.000292 0.001083 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000554 0.003386 -0.018450 0.000461 0.000187 -0.055835 2 H 0.001855 -0.000042 0.000461 -0.000005 -0.000011 -0.006394 3 H -0.000042 -0.000062 0.000187 -0.000011 0.000000 0.001084 4 C -0.049722 -0.044485 -0.055814 -0.006383 0.001084 -0.052685 5 H 0.002274 -0.002379 0.000218 0.000397 -0.000016 0.000010 6 C 0.397080 0.387637 0.093342 -0.021007 -0.010556 -0.055828 7 H 0.474397 -0.024076 -0.021007 0.000959 -0.000563 -0.006388 8 H -0.024076 0.471776 -0.010559 -0.000564 -0.000292 0.001085 9 C -0.021007 -0.010559 5.373156 0.397081 0.387637 0.438428 10 H 0.000959 -0.000564 0.397081 0.474371 -0.024079 -0.049710 11 H -0.000563 -0.000292 0.387637 -0.024079 0.471767 -0.044482 12 C -0.006388 0.001085 0.438428 -0.049710 -0.044482 5.303762 13 H 0.000397 -0.000016 -0.042375 0.002273 -0.002378 0.407692 14 C 0.000460 0.000187 -0.112825 0.000555 0.003385 0.438477 15 H -0.000005 -0.000011 0.000556 0.001853 -0.000042 -0.049713 16 H -0.000011 0.000000 0.003385 -0.000042 -0.000062 -0.044490 13 14 15 16 1 C 0.000216 0.093280 -0.021003 -0.010544 2 H 0.000398 -0.021009 0.000959 -0.000563 3 H -0.000016 -0.010548 -0.000563 -0.000292 4 C 0.000010 -0.055809 -0.006386 0.001083 5 H 0.000004 0.000216 0.000398 -0.000016 6 C 0.000218 -0.018448 0.000461 0.000187 7 H 0.000397 0.000460 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042375 -0.112825 0.000556 0.003385 10 H 0.002273 0.000555 0.001853 -0.000042 11 H -0.002378 0.003385 -0.000042 -0.000062 12 C 0.407692 0.438477 -0.049713 -0.044490 13 H 0.468719 -0.042381 0.002274 -0.002378 14 C -0.042381 5.373152 0.397083 0.387643 15 H 0.002274 0.397083 0.474364 -0.024075 16 H -0.002378 0.387643 -0.024075 0.471754 Mulliken charges: 1 1 C -0.433400 2 H 0.223839 3 H 0.218417 4 C -0.225051 5 H 0.207318 6 C -0.433409 7 H 0.223837 8 H 0.218415 9 C -0.433423 10 H 0.223850 11 H 0.218422 12 C -0.225012 13 H 0.207342 14 C -0.433418 15 H 0.223851 16 H 0.218422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008857 4 C -0.017733 6 C 0.008843 9 C 0.008849 12 C -0.017671 14 C 0.008855 APT charges: 1 1 C 0.084271 2 H -0.009736 3 H 0.018035 4 C -0.212558 5 H 0.027445 6 C 0.084306 7 H -0.009736 8 H 0.018002 9 C 0.084146 10 H -0.009706 11 H 0.018028 12 C -0.212434 13 H 0.027447 14 C 0.084146 15 H -0.009700 16 H 0.018044 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092570 4 C -0.185113 6 C 0.092572 9 C 0.092469 12 C -0.184987 14 C 0.092490 Electronic spatial extent (au): = 569.8776 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= 0.0000 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3759 YY= -35.6415 ZZ= -36.8763 XY= 0.0037 XZ= 2.0255 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4113 YY= 3.3231 ZZ= 2.0882 XY= 0.0037 XZ= 2.0255 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= 0.0011 ZZZ= 0.0001 XYY= 0.0009 XXY= 0.0019 XXZ= 0.0001 XZZ= 0.0005 YZZ= -0.0011 YYZ= -0.0010 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6218 YYYY= -308.2323 ZZZZ= -86.4964 XXXY= 0.0251 XXXZ= 13.2359 YYYX= 0.0065 YYYZ= -0.0042 ZZZX= 2.6542 ZZZY= -0.0014 XXYY= -111.4812 XXZZ= -73.4593 YYZZ= -68.8250 XXYZ= -0.0018 YYXZ= 4.0257 ZZXY= 0.0018 N-N= 2.317608467782D+02 E-N=-1.001862462178D+03 KE= 2.312266836796D+02 Exact polarizability: 64.159 0.004 70.940 5.803 -0.002 49.764 Approx polarizability: 63.866 0.003 69.190 7.399 -0.003 45.877 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 --- -817.9429 -1.8581 -0.0006 -0.0004 0.0000 1.3868 Low frequencies --- 3.4890 209.5692 396.0539 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0480123 2.5570707 0.4528009 Diagonal vibrational hyperpolarizability: 0.0246449 -0.0240669 0.0021443 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 -- -817.9429 209.5692 396.0539 Red. masses -- 9.8855 2.2190 6.7665 Frc consts -- 3.8967 0.0574 0.6253 IR Inten -- 5.8604 1.5760 0.0000 Raman Activ -- 0.0000 0.0000 16.9126 Depolar (P) -- 0.2885 0.6296 0.3842 Depolar (U) -- 0.4478 0.7727 0.5551 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 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 3 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 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 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 8 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 9 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 10 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 11 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 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 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 16 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 4 5 6 A A A Frequencies -- 419.2242 422.0239 497.0607 Red. masses -- 4.3765 1.9980 1.8038 Frc consts -- 0.4532 0.2097 0.2626 IR Inten -- 0.0000 6.3582 0.0000 Raman Activ -- 17.2173 0.0001 3.8805 Depolar (P) -- 0.7500 0.7482 0.5423 Depolar (U) -- 0.8571 0.8560 0.7032 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 -0.25 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 3 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 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 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 8 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 9 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 10 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 11 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 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 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 16 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 7 8 9 A A A Frequencies -- 528.0921 574.8412 876.2000 Red. masses -- 1.5774 2.6370 1.6024 Frc consts -- 0.2592 0.5134 0.7248 IR Inten -- 1.2927 0.0000 171.3328 Raman Activ -- 0.0000 36.2149 0.0295 Depolar (P) -- 0.7142 0.7495 0.7199 Depolar (U) -- 0.8333 0.8568 0.8371 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 -0.03 0.01 2 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.15 0.04 0.03 3 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.38 0.03 -0.12 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 0.35 0.00 -0.19 6 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.03 0.01 7 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.15 -0.04 0.03 8 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.38 -0.03 -0.12 9 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 10 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.13 0.03 0.03 11 1 0.00 0.03 0.24 0.06 0.01 0.02 0.34 0.03 -0.10 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.14 0.00 0.01 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.30 0.00 -0.17 14 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 15 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.13 -0.03 0.03 16 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.34 -0.03 -0.10 10 11 12 A A A Frequencies -- 876.6569 905.2851 909.6694 Red. masses -- 1.3919 1.1816 1.1447 Frc consts -- 0.6303 0.5705 0.5581 IR Inten -- 0.5214 30.2015 0.0002 Raman Activ -- 9.7214 0.0000 0.7399 Depolar (P) -- 0.7222 0.5305 0.7500 Depolar (U) -- 0.8387 0.6933 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 2 1 0.13 -0.06 -0.03 -0.18 -0.03 0.05 -0.29 0.20 0.07 3 1 -0.29 0.02 0.15 -0.42 -0.02 0.17 0.21 -0.11 -0.26 4 6 0.10 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 5 1 -0.40 0.00 0.15 0.00 -0.11 0.00 0.00 0.06 0.00 6 6 0.00 -0.03 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 7 1 0.13 0.06 -0.03 0.18 -0.03 -0.05 0.29 0.20 -0.07 8 1 -0.29 -0.02 0.15 0.42 -0.02 -0.17 -0.21 -0.11 0.26 9 6 0.01 -0.04 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 10 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 11 1 0.32 -0.02 -0.16 -0.42 -0.02 0.17 -0.21 0.11 0.25 12 6 -0.12 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 13 1 0.43 0.00 -0.17 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 -0.14 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 16 1 0.33 0.02 -0.16 0.42 -0.02 -0.17 0.21 0.11 -0.25 13 14 15 A A A Frequencies -- 1019.1719 1087.1414 1097.1255 Red. masses -- 1.2973 1.9471 1.2734 Frc consts -- 0.7939 1.3559 0.9031 IR Inten -- 3.4797 0.0001 38.3759 Raman Activ -- 0.0000 36.4312 0.0001 Depolar (P) -- 0.1182 0.1282 0.1082 Depolar (U) -- 0.2114 0.2272 0.1953 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 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 3 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 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 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 8 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 9 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 10 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 11 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 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 0.18 -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 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 16 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 16 17 18 A A A Frequencies -- 1107.4287 1135.3234 1137.3234 Red. masses -- 1.0524 1.7027 1.0261 Frc consts -- 0.7604 1.2931 0.7820 IR Inten -- 0.0000 4.3032 2.7775 Raman Activ -- 3.5587 0.0000 0.0000 Depolar (P) -- 0.7500 0.7358 0.6675 Depolar (U) -- 0.8571 0.8478 0.8006 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 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 3 1 0.26 0.16 0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 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 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 8 1 -0.26 0.16 -0.10 0.31 -0.27 0.09 0.24 -0.12 0.06 9 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 10 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 11 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 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 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 16 1 0.26 -0.16 0.10 0.31 -0.27 0.09 0.24 -0.12 0.06 19 20 21 A A A Frequencies -- 1164.9357 1221.9837 1247.3843 Red. masses -- 1.2572 1.1709 1.2330 Frc consts -- 1.0052 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9874 12.6124 7.7120 Depolar (P) -- 0.6647 0.0864 0.7500 Depolar (U) -- 0.7986 0.1591 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 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 3 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 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 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 8 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 9 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 10 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 11 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 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 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 16 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 22 23 24 A A A Frequencies -- 1267.1686 1367.8378 1391.5037 Red. masses -- 1.3422 1.4596 1.8718 Frc consts -- 1.2698 1.6089 2.1354 IR Inten -- 6.2080 2.9405 0.0000 Raman Activ -- 0.0000 0.0000 23.8837 Depolar (P) -- 0.6613 0.6910 0.2108 Depolar (U) -- 0.7961 0.8173 0.3482 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 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 3 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 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 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 8 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 9 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 10 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 11 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 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 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 16 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8759 1414.3735 1575.2230 Red. masses -- 1.3655 1.9619 1.4007 Frc consts -- 1.6038 2.3123 2.0477 IR Inten -- 0.0000 1.1719 4.9060 Raman Activ -- 26.1129 0.0003 0.0000 Depolar (P) -- 0.7500 0.7099 0.6292 Depolar (U) -- 0.8571 0.8304 0.7724 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 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 3 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 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 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 9 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 10 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 11 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 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 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9591 1677.6982 1679.4405 Red. masses -- 1.2441 1.4321 1.2231 Frc consts -- 1.8905 2.3749 2.0326 IR Inten -- 0.0000 0.1991 11.5207 Raman Activ -- 18.3067 0.0000 0.0009 Depolar (P) -- 0.7500 0.5317 0.7470 Depolar (U) -- 0.8571 0.6942 0.8552 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 -0.08 0.26 -0.02 0.11 -0.34 0.03 -0.07 0.33 -0.05 3 1 0.07 0.19 0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 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 0.08 0.26 0.02 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 8 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 9 6 0.00 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 10 1 0.08 -0.26 0.02 0.11 -0.34 0.03 -0.07 0.33 -0.05 11 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 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 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 -0.07 -0.32 -0.04 16 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.6924 1731.9581 3299.1818 Red. masses -- 1.2185 2.5163 1.0604 Frc consts -- 2.0279 4.4471 6.8006 IR Inten -- 0.0006 0.0000 18.7841 Raman Activ -- 18.7575 3.3255 0.5470 Depolar (P) -- 0.7470 0.7500 0.7477 Depolar (U) -- 0.8552 0.8571 0.8556 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 0.07 -0.32 0.05 -0.04 0.32 -0.06 0.04 0.01 0.22 3 1 -0.06 -0.15 -0.32 0.03 0.02 0.22 -0.10 0.28 -0.15 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 0.10 0.00 0.26 6 6 0.01 -0.06 0.03 0.02 -0.11 0.03 0.01 0.03 -0.01 7 1 0.07 0.32 0.05 0.04 0.32 0.06 0.05 -0.01 0.29 8 1 -0.06 0.15 -0.32 -0.03 0.02 -0.22 -0.12 -0.35 -0.18 9 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.01 -0.03 -0.01 10 1 -0.07 0.33 -0.05 0.04 -0.32 0.06 0.05 0.01 0.29 11 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 -0.12 0.35 -0.18 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 0.12 -0.03 0.00 0.03 -0.01 15 1 -0.07 -0.33 -0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.22 16 1 0.06 -0.15 0.33 0.03 -0.02 0.22 -0.10 -0.29 -0.15 34 35 36 A A A Frequencies -- 3299.6901 3303.9808 3306.0532 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8396 6.8074 IR Inten -- 0.2116 0.0218 42.1444 Raman Activ -- 48.1624 148.7004 0.0657 Depolar (P) -- 0.7500 0.2698 0.3680 Depolar (U) -- 0.8571 0.4249 0.5380 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 0.06 0.01 0.34 -0.04 -0.01 -0.22 -0.06 -0.02 -0.34 3 1 -0.12 0.35 -0.18 0.10 -0.29 0.15 0.11 -0.32 0.17 4 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 5 1 0.01 0.00 0.03 -0.14 0.00 -0.36 0.00 0.00 -0.01 6 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 7 1 -0.05 0.01 -0.29 -0.04 0.01 -0.24 0.05 -0.02 0.33 8 1 0.10 0.28 0.15 0.11 0.30 0.16 -0.11 -0.30 -0.16 9 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 10 1 -0.05 -0.01 -0.29 0.04 0.01 0.23 -0.05 -0.01 -0.33 11 1 0.10 -0.29 0.15 -0.10 0.30 -0.15 0.11 -0.30 0.16 12 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 13 1 0.01 0.00 0.03 0.14 0.00 0.36 0.00 0.00 0.01 14 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 15 1 0.06 -0.01 0.35 0.04 -0.01 0.22 0.06 -0.02 0.34 16 1 -0.12 -0.35 -0.19 -0.10 -0.29 -0.15 -0.11 -0.32 -0.17 37 38 39 A A A Frequencies -- 3316.8586 3319.4483 3372.4971 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0505 7.0346 7.4693 IR Inten -- 26.5800 0.0045 6.2303 Raman Activ -- 0.0521 320.3332 0.0183 Depolar (P) -- 0.1286 0.1411 0.6384 Depolar (U) -- 0.2279 0.2473 0.7793 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 -0.04 -0.01 -0.21 -0.04 -0.02 -0.27 0.06 0.03 0.35 3 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 1 0.23 0.00 0.57 0.21 0.00 0.53 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 -0.04 0.01 -0.21 -0.04 0.02 -0.26 -0.06 0.03 -0.36 8 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 0.06 0.03 0.37 11 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 0.10 -0.30 0.14 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 -0.51 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 -0.04 0.01 -0.22 0.04 -0.01 0.26 -0.06 0.03 -0.36 16 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 40 41 42 A A A Frequencies -- 3378.1246 3378.4909 3383.0073 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4939 7.4888 7.4995 IR Inten -- 0.0021 0.0081 43.2799 Raman Activ -- 124.7510 93.2090 0.0201 Depolar (P) -- 0.6439 0.7499 0.7347 Depolar (U) -- 0.7834 0.8571 0.8471 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 0.06 0.03 0.36 -0.05 -0.03 -0.36 -0.06 -0.03 -0.37 3 1 0.10 -0.29 0.14 -0.09 0.27 -0.13 -0.09 0.27 -0.13 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 0.01 -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 0.06 -0.03 0.33 0.06 -0.03 0.39 -0.06 0.03 -0.36 8 1 0.09 0.27 0.13 0.10 0.29 0.14 -0.09 -0.27 -0.13 9 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 10 1 -0.06 -0.03 -0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 11 1 -0.10 0.29 -0.14 0.09 -0.28 0.13 -0.09 0.26 -0.13 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 -0.06 0.03 -0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.37 16 1 -0.10 -0.28 -0.14 -0.09 -0.28 -0.13 -0.09 -0.27 -0.13 ------------------- - 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 -- 393.14406 447.38231 730.15755 X 0.99990 0.00026 0.01382 Y -0.00026 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19360 0.11862 Rotational constants (GHZ): 4.59053 4.03400 2.47171 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.5 (Joules/Mol) 95.77210 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.52 569.83 603.17 607.20 715.16 (Kelvin) 759.81 827.07 1260.65 1261.31 1302.50 1308.81 1466.36 1564.15 1578.52 1593.34 1633.48 1636.35 1676.08 1758.16 1794.71 1823.17 1968.01 2002.06 2031.37 2034.97 2266.39 2310.61 2413.83 2416.34 2418.14 2491.90 4746.78 4747.51 4753.69 4756.67 4772.21 4775.94 4852.27 4860.36 4860.89 4867.39 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.778 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813480D-57 -57.089653 -131.453784 Total V=0 0.129330D+14 13.111699 30.190802 Vib (Bot) 0.216960D-69 -69.663621 -160.406414 Vib (Bot) 1 0.947900D+00 -0.023238 -0.053507 Vib (Bot) 2 0.451327D+00 -0.345509 -0.795564 Vib (Bot) 3 0.419092D+00 -0.377691 -0.869665 Vib (Bot) 4 0.415421D+00 -0.381512 -0.878464 Vib (Bot) 5 0.331512D+00 -0.479501 -1.104092 Vib (Bot) 6 0.303381D+00 -0.518012 -1.192766 Vib (Bot) 7 0.266454D+00 -0.574378 -1.322554 Vib (V=0) 0.344930D+01 0.537731 1.238172 Vib (V=0) 1 0.157169D+01 0.196366 0.452150 Vib (V=0) 2 0.117357D+01 0.069509 0.160050 Vib (V=0) 3 0.115241D+01 0.061607 0.141855 Vib (V=0) 4 0.115006D+01 0.060719 0.139812 Vib (V=0) 5 0.109992D+01 0.041360 0.095234 Vib (V=0) 6 0.108484D+01 0.035366 0.081434 Vib (V=0) 7 0.106657D+01 0.027988 0.064445 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128283D+06 5.108170 11.761996 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004910 -0.000004937 -0.000033435 2 1 0.000005275 0.000009871 -0.000000803 3 1 0.000001349 -0.000002990 0.000002348 4 6 -0.000001710 -0.000002484 0.000018960 5 1 0.000002328 -0.000000870 0.000000269 6 6 0.000005732 -0.000013994 -0.000003806 7 1 -0.000001000 -0.000000547 0.000008256 8 1 0.000000413 0.000008484 -0.000010854 9 6 0.000002642 0.000010601 -0.000036712 10 1 0.000014572 0.000004644 0.000009573 11 1 0.000007763 -0.000002642 0.000010670 12 6 0.000002528 -0.000017798 0.000039811 13 1 -0.000002928 -0.000005823 -0.000001840 14 6 -0.000027956 0.000017681 -0.000004225 15 1 -0.000010037 0.000001062 0.000007131 16 1 0.000005939 -0.000000258 -0.000005342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039811 RMS 0.000012452 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023668 RMS 0.000006180 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 --- -0.06644 0.00487 0.00970 0.01363 0.01529 Eigenvalues --- 0.01632 0.01941 0.02810 0.03250 0.03818 Eigenvalues --- 0.04014 0.04484 0.05122 0.05398 0.05763 Eigenvalues --- 0.06039 0.06383 0.06674 0.06697 0.06908 Eigenvalues --- 0.07768 0.08387 0.09590 0.10764 0.13890 Eigenvalues --- 0.14550 0.16481 0.17228 0.34248 0.35472 Eigenvalues --- 0.36409 0.38782 0.38928 0.39143 0.39194 Eigenvalues --- 0.39337 0.39600 0.39687 0.39816 0.46067 Eigenvalues --- 0.51420 0.54358 Eigenvectors required to have negative eigenvalues: R10 R4 D2 R7 R13 1 -0.55466 0.46878 -0.16273 0.14535 0.14508 R3 R15 R5 D43 D46 1 -0.14157 -0.14084 0.13938 -0.13868 -0.12280 Angle between quadratic step and forces= 62.67 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015676 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R2 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R3 2.62534 -0.00001 0.00000 0.00000 0.00000 2.62534 R4 3.81806 0.00001 0.00000 0.00000 0.00000 3.81806 R5 4.81066 0.00000 0.00000 -0.00006 -0.00006 4.81060 R6 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R7 2.62540 -0.00001 0.00000 -0.00006 -0.00006 2.62534 R8 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R9 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R10 3.81786 0.00000 0.00000 0.00021 0.00021 3.81806 R11 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R12 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R13 2.62537 -0.00002 0.00000 -0.00003 -0.00003 2.62534 R14 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R15 2.62534 -0.00002 0.00000 0.00000 0.00000 2.62534 R16 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R17 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 A1 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A2 2.07471 0.00001 0.00000 0.00003 0.00003 2.07474 A3 1.68312 0.00000 0.00000 0.00004 0.00004 1.68316 A4 2.07709 0.00000 0.00000 -0.00001 -0.00001 2.07707 A5 1.75531 0.00000 0.00000 -0.00003 -0.00003 1.75528 A6 1.77767 -0.00001 0.00000 -0.00005 -0.00005 1.77762 A7 1.27453 0.00000 0.00000 -0.00002 -0.00002 1.27451 A8 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A9 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A10 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 A11 2.07475 0.00000 0.00000 0.00000 0.00000 2.07474 A12 2.07699 0.00000 0.00000 0.00009 0.00009 2.07707 A13 1.77773 -0.00001 0.00000 -0.00011 -0.00011 1.77762 A14 1.98653 0.00000 0.00000 -0.00001 -0.00001 1.98651 A15 1.68328 0.00000 0.00000 -0.00012 -0.00012 1.68316 A16 1.75518 0.00001 0.00000 0.00011 0.00011 1.75528 A17 1.68315 0.00000 0.00000 0.00001 0.00001 1.68316 A18 1.75517 0.00000 0.00000 0.00011 0.00011 1.75528 A19 1.77759 0.00001 0.00000 0.00003 0.00003 1.77762 A20 1.98646 0.00001 0.00000 0.00005 0.00005 1.98651 A21 2.07489 -0.00001 0.00000 -0.00014 -0.00014 2.07474 A22 2.07707 -0.00001 0.00000 0.00001 0.00001 2.07707 A23 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A24 2.10326 -0.00001 0.00000 -0.00011 -0.00011 2.10314 A25 2.06277 0.00001 0.00000 0.00006 0.00006 2.06283 A26 1.77744 0.00001 0.00000 0.00018 0.00018 1.77762 A27 1.68313 0.00000 0.00000 0.00003 0.00003 1.68316 A28 1.75535 -0.00001 0.00000 -0.00006 -0.00006 1.75528 A29 2.07488 -0.00001 0.00000 -0.00014 -0.00014 2.07474 A30 2.07701 0.00000 0.00000 0.00006 0.00006 2.07707 A31 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A32 1.21357 0.00001 0.00000 0.00006 0.00006 1.21363 D1 -1.45431 0.00000 0.00000 0.00001 0.00001 -1.45430 D2 2.24448 -0.00001 0.00000 -0.00002 -0.00002 2.24446 D3 0.37083 0.00000 0.00000 0.00000 0.00000 0.37084 D4 2.87115 0.00000 0.00000 -0.00012 -0.00012 2.87103 D5 -0.62505 0.00000 0.00000 0.00002 0.00002 -0.62503 D6 0.31573 -0.00001 0.00000 -0.00016 -0.00016 0.31556 D7 3.10271 0.00000 0.00000 -0.00003 -0.00003 3.10268 D8 -1.59215 0.00000 0.00000 -0.00009 -0.00009 -1.59224 D9 1.19483 0.00000 0.00000 0.00004 0.00004 1.19487 D10 1.15824 0.00000 0.00000 0.00015 0.00015 1.15839 D11 -3.00696 0.00000 0.00000 0.00006 0.00006 -3.00690 D12 -0.98668 0.00000 0.00000 0.00004 0.00004 -0.98664 D13 -3.10469 0.00000 0.00000 0.00016 0.00016 -3.10453 D14 -0.98671 0.00000 0.00000 0.00007 0.00007 -0.98664 D15 1.03357 0.00000 0.00000 0.00005 0.00005 1.03362 D16 -0.95962 0.00000 0.00000 0.00012 0.00012 -0.95950 D17 1.15837 -0.00001 0.00000 0.00003 0.00003 1.15839 D18 -3.10454 -0.00001 0.00000 0.00001 0.00001 -3.10453 D19 -0.80634 0.00000 0.00000 0.00003 0.00003 -0.80631 D20 0.62544 -0.00001 0.00000 -0.00041 -0.00041 0.62503 D21 -3.10240 -0.00001 0.00000 -0.00028 -0.00028 -3.10268 D22 -1.19468 0.00000 0.00000 -0.00019 -0.00019 -1.19487 D23 -2.87075 -0.00001 0.00000 -0.00028 -0.00028 -2.87103 D24 -0.31541 -0.00001 0.00000 -0.00016 -0.00016 -0.31556 D25 1.59231 0.00000 0.00000 -0.00006 -0.00006 1.59224 D26 -1.15875 0.00001 0.00000 0.00036 0.00036 -1.15839 D27 3.10425 0.00000 0.00000 0.00028 0.00028 3.10453 D28 0.95928 0.00000 0.00000 0.00022 0.00022 0.95950 D29 3.00647 0.00001 0.00000 0.00043 0.00043 3.00690 D30 0.98629 0.00000 0.00000 0.00035 0.00035 0.98664 D31 -1.15868 0.00000 0.00000 0.00029 0.00029 -1.15839 D32 0.98619 0.00001 0.00000 0.00045 0.00045 0.98664 D33 -1.03399 0.00000 0.00000 0.00037 0.00037 -1.03362 D34 3.10422 0.00000 0.00000 0.00031 0.00031 3.10453 D35 1.59230 0.00000 0.00000 -0.00006 -0.00006 1.59224 D36 -1.19495 0.00001 0.00000 0.00007 0.00007 -1.19487 D37 -2.87096 0.00000 0.00000 -0.00008 -0.00008 -2.87103 D38 0.62498 0.00001 0.00000 0.00005 0.00005 0.62503 D39 -0.31535 -0.00001 0.00000 -0.00022 -0.00022 -0.31556 D40 -3.10259 -0.00001 0.00000 -0.00009 -0.00009 -3.10268 D41 1.19505 -0.00001 0.00000 -0.00017 -0.00017 1.19487 D42 -0.62476 -0.00001 0.00000 -0.00027 -0.00027 -0.62503 D43 3.10278 -0.00001 0.00000 -0.00010 -0.00010 3.10268 D44 -1.59221 0.00000 0.00000 -0.00004 -0.00004 -1.59224 D45 2.87117 0.00000 0.00000 -0.00014 -0.00014 2.87103 D46 0.31553 0.00000 0.00000 0.00003 0.00003 0.31556 D47 0.38264 0.00000 0.00000 -0.00001 -0.00001 0.38262 D48 -1.53736 -0.00001 0.00000 -0.00022 -0.00022 -1.53758 D49 2.16200 0.00000 0.00000 -0.00001 -0.00001 2.16199 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000566 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-2.025257D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0204 -DE/DX = 0.0 ! ! R5 R(2,16) 2.5457 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,8) 1.076 -DE/DX = 0.0 ! ! R10 R(6,9) 2.0203 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R12 R(9,11) 1.076 -DE/DX = 0.0 ! ! R13 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R15 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R17 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8185 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8723 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.4358 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.0084 -DE/DX = 0.0 ! ! A5 A(3,1,14) 100.572 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.8529 -DE/DX = 0.0 ! ! A7 A(1,2,16) 73.0253 -DE/DX = 0.0 ! ! A8 A(1,4,5) 118.1913 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.5011 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.1891 -DE/DX = 0.0 ! ! A11 A(4,6,7) 118.8741 -DE/DX = 0.0 ! ! A12 A(4,6,8) 119.0027 -DE/DX = 0.0 ! ! A13 A(4,6,9) 101.8567 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8196 -DE/DX = 0.0 ! ! A15 A(7,6,9) 96.445 -DE/DX = 0.0 ! ! A16 A(8,6,9) 100.5642 -DE/DX = 0.0 ! ! A17 A(6,9,10) 96.4375 -DE/DX = 0.0 ! ! A18 A(6,9,11) 100.5638 -DE/DX = 0.0 ! ! A19 A(6,9,12) 101.8485 -DE/DX = 0.0 ! ! A20 A(10,9,11) 113.816 -DE/DX = 0.0 ! ! A21 A(10,9,12) 118.8823 -DE/DX = 0.0 ! ! A22 A(11,9,12) 119.0071 -DE/DX = 0.0 ! ! A23 A(9,12,13) 118.1905 -DE/DX = 0.0 ! ! A24 A(9,12,14) 120.5077 -DE/DX = 0.0 ! ! A25 A(13,12,14) 118.1882 -DE/DX = 0.0 ! ! A26 A(1,14,12) 101.8398 -DE/DX = 0.0 ! ! A27 A(1,14,15) 96.4364 -DE/DX = 0.0 ! ! A28 A(1,14,16) 100.5739 -DE/DX = 0.0 ! ! A29 A(12,14,15) 118.8821 -DE/DX = 0.0 ! ! A30 A(12,14,16) 119.0041 -DE/DX = 0.0 ! ! A31 A(15,14,16) 113.8194 -DE/DX = 0.0 ! ! A32 A(2,16,14) 69.5323 -DE/DX = 0.0 ! ! D1 D(3,1,2,16) -83.3261 -DE/DX = 0.0 ! ! D2 D(4,1,2,16) 128.5992 -DE/DX = 0.0 ! ! D3 D(14,1,2,16) 21.2472 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 164.505 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -35.8126 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 18.0898 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 177.7722 -DE/DX = 0.0 ! ! D8 D(14,1,4,5) -91.2237 -DE/DX = 0.0 ! ! D9 D(14,1,4,6) 68.4587 -DE/DX = 0.0 ! ! D10 D(2,1,14,12) 66.3625 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) -172.2859 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -56.5327 -DE/DX = 0.0 ! ! D13 D(3,1,14,12) -177.8858 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) -56.5342 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) 59.2191 -DE/DX = 0.0 ! ! D16 D(4,1,14,12) -54.982 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) 66.3696 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) -177.8771 -DE/DX = 0.0 ! ! D19 D(1,2,16,14) -46.1997 -DE/DX = 0.0 ! ! D20 D(1,4,6,7) 35.835 -DE/DX = 0.0 ! ! D21 D(1,4,6,8) -177.7544 -DE/DX = 0.0 ! ! D22 D(1,4,6,9) -68.4503 -DE/DX = 0.0 ! ! D23 D(5,4,6,7) -164.4821 -DE/DX = 0.0 ! ! D24 D(5,4,6,8) -18.0715 -DE/DX = 0.0 ! ! D25 D(5,4,6,9) 91.2325 -DE/DX = 0.0 ! ! D26 D(4,6,9,10) -66.3916 -DE/DX = 0.0 ! ! D27 D(4,6,9,11) 177.8606 -DE/DX = 0.0 ! ! D28 D(4,6,9,12) 54.9628 -DE/DX = 0.0 ! ! D29 D(7,6,9,10) 172.2581 -DE/DX = 0.0 ! ! D30 D(7,6,9,11) 56.5103 -DE/DX = 0.0 ! ! D31 D(7,6,9,12) -66.3875 -DE/DX = 0.0 ! ! D32 D(8,6,9,10) 56.5045 -DE/DX = 0.0 ! ! D33 D(8,6,9,11) -59.2433 -DE/DX = 0.0 ! ! D34 D(8,6,9,12) 177.8589 -DE/DX = 0.0 ! ! D35 D(6,9,12,13) 91.2321 -DE/DX = 0.0 ! ! D36 D(6,9,12,14) -68.4654 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -164.4937 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 35.8089 -DE/DX = 0.0 ! ! D39 D(11,9,12,13) -18.068 -DE/DX = 0.0 ! ! D40 D(11,9,12,14) -177.7654 -DE/DX = 0.0 ! ! D41 D(9,12,14,1) 68.4711 -DE/DX = 0.0 ! ! D42 D(9,12,14,15) -35.7962 -DE/DX = 0.0 ! ! D43 D(9,12,14,16) 177.7764 -DE/DX = 0.0 ! ! D44 D(13,12,14,1) -91.2267 -DE/DX = 0.0 ! ! D45 D(13,12,14,15) 164.5059 -DE/DX = 0.0 ! ! D46 D(13,12,14,16) 18.0786 -DE/DX = 0.0 ! ! D47 D(1,14,16,2) 21.9234 -DE/DX = 0.0 ! ! D48 D(12,14,16,2) -88.0841 -DE/DX = 0.0 ! ! D49 D(15,14,16,2) 123.8736 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RHF|3-21G|C6H10|JS4913|09-Feb-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,1.0549087239,-3.5590449015,-1.2229697618|H,1. 2255294055,-2.5005287293,-1.2892648143|H,1.9459998366,-4.1509081226,-1 .3387599941|C,-0.157213247,-4.0722693478,-1.6672955129|H,-0.2290276357 ,-5.1323743558,-1.8360365011|C,-1.3336986158,-3.3544919166,-1.49169079 86|H,-1.3053804922,-2.2838075663,-1.5743397114|H,-2.2636831095,-3.7906 250408,-1.8121328677|C,-1.565099928,-3.4210632414,0.5142319451|H,-1.73 61100923,-4.4795278961,0.5806857344|H,-2.4560351533,-2.8288960116,0.62 97868186|C,-0.3528401922,-2.9079870178,0.9584072189|H,-0.2808701177,-1 .8478758047,1.1270931107|C,0.8235353079,-3.6259433721,0.7830553949|H,0 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 09 17:37:19 2016.