Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16236. 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 22-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr 3 TS Comp Lab\Exercise 1\Reactants min 1 TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-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 -0.18481 -1.46611 0.52409 C 1.60119 -0.44002 -0.24882 C 1.39584 0.8965 -0.25324 C -0.68822 1.35562 0.51107 C -1.36151 0.5103 -0.30205 C -1.11091 -0.91264 -0.29456 H 0.10223 -2.50649 0.44375 H 2.13704 -0.93921 0.54899 H 1.73171 1.53853 0.54983 H -0.20903 1.04167 1.43139 H -2.00655 0.88885 -1.09574 H -1.58412 -1.49734 -1.08371 H -0.76272 2.42995 0.41364 H 1.07256 1.4282 -1.13867 H 1.47205 -1.04326 -1.13947 H 0.13733 -1.0028 1.45103 Add virtual bond connecting atoms C1 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C4 and C3 Dist= 4.28D+00. Add virtual bond connecting atoms H10 and C3 Dist= 4.41D+00. Add virtual bond connecting atoms H10 and H9 Dist= 4.14D+00. Add virtual bond connecting atoms H16 and C2 Dist= 4.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3543 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0822 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0852 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3522 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.083 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.0834 calculate D2E/DX2 analytically ! ! R8 R(2,16) 2.3128 calculate D2E/DX2 analytically ! ! R9 R(3,4) 2.2668 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0816 calculate D2E/DX2 analytically ! ! R11 R(3,10) 2.3312 calculate D2E/DX2 analytically ! ! R12 R(3,14) 1.0822 calculate D2E/DX2 analytically ! ! R13 R(4,5) 1.3524 calculate D2E/DX2 analytically ! ! R14 R(4,10) 1.0841 calculate D2E/DX2 analytically ! ! R15 R(4,13) 1.0813 calculate D2E/DX2 analytically ! ! R16 R(5,6) 1.4449 calculate D2E/DX2 analytically ! ! R17 R(5,11) 1.0906 calculate D2E/DX2 analytically ! ! R18 R(6,12) 1.0902 calculate D2E/DX2 analytically ! ! R19 R(9,10) 2.1887 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 98.7526 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 101.9449 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.962 calculate D2E/DX2 analytically ! ! A4 A(6,1,16) 123.0131 calculate D2E/DX2 analytically ! ! A5 A(7,1,16) 113.2725 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 109.8075 calculate D2E/DX2 analytically ! ! A7 A(1,2,8) 85.8645 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 86.1215 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 122.2186 calculate D2E/DX2 analytically ! ! A10 A(3,2,15) 121.9738 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 98.4414 calculate D2E/DX2 analytically ! ! A12 A(8,2,15) 114.0746 calculate D2E/DX2 analytically ! ! A13 A(8,2,16) 70.097 calculate D2E/DX2 analytically ! ! A14 A(15,2,16) 113.158 calculate D2E/DX2 analytically ! ! A15 A(2,3,4) 109.7981 calculate D2E/DX2 analytically ! ! A16 A(2,3,9) 122.4863 calculate D2E/DX2 analytically ! ! A17 A(2,3,10) 99.423 calculate D2E/DX2 analytically ! ! A18 A(2,3,14) 122.2521 calculate D2E/DX2 analytically ! ! A19 A(4,3,9) 85.1193 calculate D2E/DX2 analytically ! ! A20 A(4,3,14) 84.3595 calculate D2E/DX2 analytically ! ! A21 A(9,3,14) 114.1163 calculate D2E/DX2 analytically ! ! A22 A(10,3,14) 110.7929 calculate D2E/DX2 analytically ! ! A23 A(3,4,5) 97.3763 calculate D2E/DX2 analytically ! ! A24 A(3,4,13) 103.5441 calculate D2E/DX2 analytically ! ! A25 A(5,4,10) 123.3301 calculate D2E/DX2 analytically ! ! A26 A(5,4,13) 122.1773 calculate D2E/DX2 analytically ! ! A27 A(10,4,13) 113.2467 calculate D2E/DX2 analytically ! ! A28 A(4,5,6) 121.7426 calculate D2E/DX2 analytically ! ! A29 A(4,5,11) 121.0011 calculate D2E/DX2 analytically ! ! A30 A(6,5,11) 116.629 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 121.6146 calculate D2E/DX2 analytically ! ! A32 A(1,6,12) 121.0095 calculate D2E/DX2 analytically ! ! A33 A(5,6,12) 116.6893 calculate D2E/DX2 analytically ! ! A34 A(4,10,9) 89.0991 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 52.8688 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 175.6966 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -69.7947 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 178.3206 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -58.8515 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,15) 55.6571 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -61.6159 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 108.573 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -171.6691 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -1.4803 calculate D2E/DX2 analytically ! ! D11 D(16,1,6,5) 24.4323 calculate D2E/DX2 analytically ! ! D12 D(16,1,6,12) -165.3789 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -0.7812 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) 96.2271 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,10) 25.2907 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,14) -96.7296 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -98.6192 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -1.6109 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,10) -72.5474 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,14) 165.4323 calculate D2E/DX2 analytically ! ! D21 D(15,2,3,4) 97.2712 calculate D2E/DX2 analytically ! ! D22 D(15,2,3,9) -165.7205 calculate D2E/DX2 analytically ! ! D23 D(15,2,3,10) 123.3431 calculate D2E/DX2 analytically ! ! D24 D(15,2,3,14) 1.3228 calculate D2E/DX2 analytically ! ! D25 D(16,2,3,4) -26.8758 calculate D2E/DX2 analytically ! ! D26 D(16,2,3,9) 70.1325 calculate D2E/DX2 analytically ! ! D27 D(16,2,3,10) -0.8039 calculate D2E/DX2 analytically ! ! D28 D(16,2,3,14) -122.8242 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -51.2772 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,13) -176.9764 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,5) -174.1091 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,13) 60.1916 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,5) 71.0244 calculate D2E/DX2 analytically ! ! D34 D(14,3,4,13) -54.6749 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 59.7617 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) -110.8522 calculate D2E/DX2 analytically ! ! D37 D(10,4,5,6) -22.73 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,11) 166.6561 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,6) 170.8897 calculate D2E/DX2 analytically ! ! D40 D(13,4,5,11) 0.2758 calculate D2E/DX2 analytically ! ! D41 D(5,4,10,9) 114.7537 calculate D2E/DX2 analytically ! ! D42 D(9,4,10,3) -22.6531 calculate D2E/DX2 analytically ! ! D43 D(13,4,10,9) -77.7744 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -0.2897 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -170.8816 calculate D2E/DX2 analytically ! ! D46 D(11,5,6,1) 170.7136 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,12) 0.1217 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 -0.184806 -1.466107 0.524085 2 6 0 1.601187 -0.440019 -0.248815 3 6 0 1.395843 0.896500 -0.253244 4 6 0 -0.688222 1.355621 0.511073 5 6 0 -1.361507 0.510295 -0.302046 6 6 0 -1.110914 -0.912639 -0.294558 7 1 0 0.102230 -2.506486 0.443745 8 1 0 2.137037 -0.939213 0.548993 9 1 0 1.731710 1.538530 0.549833 10 1 0 -0.209025 1.041666 1.431388 11 1 0 -2.006549 0.888852 -1.095735 12 1 0 -1.584121 -1.497342 -1.083713 13 1 0 -0.762716 2.429946 0.413643 14 1 0 1.072560 1.428195 -1.138670 15 1 0 1.472052 -1.043261 -1.139469 16 1 0 0.137330 -1.002796 1.451025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.946965 1.352209 0.000000 4 C 2.866312 3.007182 2.266782 0.000000 5 C 2.444030 3.111830 2.784693 1.352424 0.000000 6 C 1.354319 2.753353 3.091686 2.443914 1.444851 7 H 1.082235 2.645146 3.706689 3.942742 3.435069 8 H 2.381007 1.082972 2.136070 3.640026 3.881385 9 H 3.563922 2.137646 1.081638 2.427144 3.369118 10 H 2.666967 2.880163 2.331236 1.084056 2.148340 11 H 3.389454 3.936868 3.505156 2.130186 1.090563 12 H 2.131683 3.458493 3.911565 3.389008 2.165910 13 H 3.940229 3.776716 2.730489 1.081303 2.134437 14 H 3.566890 2.135770 1.082216 2.413974 2.732611 15 H 2.385663 1.083440 2.133981 3.625701 3.338244 16 H 1.085194 2.312802 2.845297 2.669677 2.758480 6 7 8 9 10 6 C 0.000000 7 H 2.134750 0.000000 8 H 3.355811 2.570576 0.000000 9 H 3.847303 4.362180 2.510677 0.000000 10 H 2.758913 3.696174 3.194763 2.188713 0.000000 11 H 2.165506 4.283138 4.818325 4.135765 3.104963 12 H 1.090215 2.489032 4.101738 4.783276 3.829254 13 H 3.434482 5.011726 4.447260 2.652420 1.808231 14 H 3.310527 4.350551 3.096117 1.815956 2.897769 15 H 2.720781 2.554213 1.817673 3.096257 3.712445 16 H 2.147860 1.810229 2.194660 3.132496 2.073686 11 12 13 14 15 11 H 0.000000 12 H 2.423327 0.000000 13 H 2.490043 4.282566 0.000000 14 H 3.126283 3.952182 2.604116 0.000000 15 H 3.979402 3.090225 4.412427 2.503535 0.000000 16 H 3.828908 3.103686 3.697291 3.672995 2.914409 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 0.184804 1.466107 0.524085 2 6 0 -1.601188 0.440017 -0.248815 3 6 0 -1.395842 -0.896502 -0.253244 4 6 0 0.688224 -1.355620 0.511073 5 6 0 1.361508 -0.510293 -0.302046 6 6 0 1.110913 0.912640 -0.294558 7 1 0 -0.102233 2.506486 0.443745 8 1 0 -2.137038 0.939210 0.548993 9 1 0 -1.731708 -1.538532 0.549833 10 1 0 0.209026 -1.041666 1.431388 11 1 0 2.006550 -0.888850 -1.095735 12 1 0 1.584119 1.497344 -1.083713 13 1 0 0.762719 -2.429945 0.413643 14 1 0 -1.072558 -1.428196 -1.138670 15 1 0 -1.472053 1.043259 -1.139469 16 1 0 -0.137331 1.002796 1.451025 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3232377 3.7219104 2.3800056 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4029643843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.106128210419 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 1.0050 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.62D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.44D-03 Max=2.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.16D-04 Max=4.54D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.92D-05 Max=6.36D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.17D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.32D-06 Max=1.75D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.34D-07 Max=3.06D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 40 RMS=5.77D-08 Max=4.97D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.10D-08 Max=9.62D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.53D-09 Max=7.03D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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) Virtual (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 -- -1.05786 -0.95929 -0.93421 -0.80532 -0.75247 Alpha occ. eigenvalues -- -0.66151 -0.62069 -0.58856 -0.53801 -0.51605 Alpha occ. eigenvalues -- -0.50846 -0.46058 -0.45371 -0.43913 -0.42918 Alpha occ. eigenvalues -- -0.34038 -0.33302 Alpha virt. eigenvalues -- 0.01600 0.04004 0.09097 0.17511 0.19497 Alpha virt. eigenvalues -- 0.20982 0.21594 0.21711 0.21993 0.22118 Alpha virt. eigenvalues -- 0.22898 0.23580 0.23756 0.23848 0.24651 Alpha virt. eigenvalues -- 0.24675 0.24895 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.281336 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.284823 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.291714 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.291243 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133739 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.143580 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861524 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861443 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861589 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846451 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863438 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862751 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.860749 0.000000 0.000000 0.000000 14 H 0.000000 0.854162 0.000000 0.000000 15 H 0.000000 0.000000 0.854648 0.000000 16 H 0.000000 0.000000 0.000000 0.846808 Mulliken charges: 1 1 C -0.281336 2 C -0.284823 3 C -0.291714 4 C -0.291243 5 C -0.133739 6 C -0.143580 7 H 0.138476 8 H 0.138557 9 H 0.138411 10 H 0.153549 11 H 0.136562 12 H 0.137249 13 H 0.139251 14 H 0.145838 15 H 0.145352 16 H 0.153192 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010331 2 C -0.000915 3 C -0.007465 4 C 0.001556 5 C 0.002823 6 C -0.006331 APT charges: 1 1 C -0.281336 2 C -0.284823 3 C -0.291714 4 C -0.291243 5 C -0.133739 6 C -0.143580 7 H 0.138476 8 H 0.138557 9 H 0.138411 10 H 0.153549 11 H 0.136562 12 H 0.137249 13 H 0.139251 14 H 0.145838 15 H 0.145352 16 H 0.153192 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010331 2 C -0.000915 3 C -0.007465 4 C 0.001556 5 C 0.002823 6 C -0.006331 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2703 Y= 0.0006 Z= 0.1221 Tot= 0.2966 N-N= 1.434029643843D+02 E-N=-2.447770566852D+02 KE=-2.101972680247D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 37.340 -2.714 55.766 -12.998 -2.290 26.295 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 -0.019299180 -0.011075115 0.008331689 2 6 0.019318719 0.011079554 -0.008344695 3 6 0.018467708 -0.004057205 -0.006749871 4 6 -0.018442651 0.004045956 0.006759489 5 6 -0.000017213 0.000006962 0.000010333 6 6 -0.000027141 -0.000021894 -0.000010158 7 1 -0.000019736 -0.000004869 0.000011697 8 1 -0.000002842 0.000001945 0.000012327 9 1 -0.000019527 -0.000007326 0.000006321 10 1 0.000009352 0.000010454 -0.000008688 11 1 -0.000002820 0.000005121 0.000002462 12 1 0.000011605 0.000006568 0.000004224 13 1 -0.000001391 0.000012224 0.000002819 14 1 -0.000016280 -0.000005839 -0.000009922 15 1 0.000010355 0.000000905 -0.000008988 16 1 0.000031041 0.000002559 -0.000009040 ------------------------------------------------------------------- Cartesian Forces: Max 0.019318719 RMS 0.006349888 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019164515 RMS 0.002751325 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 --- -0.00773 0.00169 0.00545 0.00799 0.01049 Eigenvalues --- 0.01117 0.01352 0.01479 0.01624 0.01897 Eigenvalues --- 0.02085 0.02164 0.02532 0.02584 0.03177 Eigenvalues --- 0.03340 0.04006 0.04464 0.05012 0.05514 Eigenvalues --- 0.05942 0.06028 0.06846 0.08132 0.09183 Eigenvalues --- 0.10756 0.10995 0.12096 0.21870 0.22732 Eigenvalues --- 0.24509 0.26076 0.26408 0.27126 0.27260 Eigenvalues --- 0.27353 0.27683 0.27904 0.40343 0.61442 Eigenvalues --- 0.62883 0.70860 Eigenvectors required to have negative eigenvalues: R1 R9 D11 D37 D20 1 -0.50895 -0.47215 0.25563 -0.22412 -0.19601 D22 D12 D38 A34 D41 1 0.19593 0.19173 -0.16618 -0.15316 0.14745 RFO step: Lambda0=1.806757614D-02 Lambda=-5.28690216D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.521 Iteration 1 RMS(Cart)= 0.02853659 RMS(Int)= 0.00152700 Iteration 2 RMS(Cart)= 0.00120705 RMS(Int)= 0.00084235 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00084235 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.01916 0.00000 -0.13554 -0.13551 4.02189 R2 2.55929 0.00042 0.00000 0.01879 0.01883 2.57812 R3 2.04513 0.00000 0.00000 0.00162 0.00162 2.04675 R4 2.05072 -0.00086 0.00000 -0.00010 0.00009 2.05081 R5 2.55530 -0.00117 0.00000 0.02221 0.02204 2.57735 R6 2.04652 0.00001 0.00000 0.00081 0.00081 2.04733 R7 2.04740 0.00001 0.00000 0.00123 0.00123 2.04864 R8 4.37056 0.00403 0.00000 -0.01777 -0.01793 4.35263 R9 4.28360 0.01497 0.00000 -0.17101 -0.17157 4.11203 R10 2.04400 -0.00118 0.00000 -0.00004 0.00019 2.04419 R11 4.40540 0.00370 0.00000 -0.02409 -0.02374 4.38166 R12 2.04509 0.00001 0.00000 0.00117 0.00117 2.04626 R13 2.55571 0.00081 0.00000 0.01860 0.01873 2.57444 R14 2.04857 0.00020 0.00000 0.00044 0.00098 2.04955 R15 2.04337 0.00001 0.00000 0.00108 0.00108 2.04445 R16 2.73037 0.00117 0.00000 -0.02577 -0.02561 2.70477 R17 2.06086 0.00000 0.00000 -0.00105 -0.00105 2.05981 R18 2.06021 -0.00001 0.00000 -0.00114 -0.00114 2.05907 R19 4.13607 0.00182 0.00000 0.05314 0.05287 4.18894 A1 1.72356 0.00333 0.00000 0.03590 0.03613 1.75968 A2 1.77927 -0.00012 0.00000 -0.00966 -0.00970 1.76957 A3 2.12864 -0.00006 0.00000 -0.01160 -0.01193 2.11671 A4 2.14698 0.00114 0.00000 -0.00635 -0.00819 2.13879 A5 1.97698 -0.00032 0.00000 -0.00306 -0.00462 1.97236 A6 1.91650 -0.00166 0.00000 0.00371 0.00347 1.91998 A7 1.49862 0.00035 0.00000 0.04761 0.04817 1.54678 A8 1.50310 0.00111 0.00000 0.06703 0.06795 1.57106 A9 2.13312 0.00078 0.00000 -0.01098 -0.01263 2.12049 A10 2.12884 -0.00069 0.00000 -0.01689 -0.01934 2.10951 A11 1.71813 -0.00013 0.00000 0.00190 0.00276 1.72089 A12 1.99098 0.00000 0.00000 -0.00261 -0.00641 1.98456 A13 1.22342 0.00046 0.00000 0.04203 0.04184 1.26526 A14 1.97498 -0.00020 0.00000 0.07133 0.07137 2.04635 A15 1.91634 -0.00036 0.00000 0.00134 0.00083 1.91717 A16 2.13779 0.00120 0.00000 -0.00791 -0.00902 2.12877 A17 1.73526 0.00054 0.00000 -0.00397 -0.00298 1.73228 A18 2.13370 -0.00082 0.00000 -0.01542 -0.01747 2.11623 A19 1.48561 -0.00106 0.00000 0.04090 0.04145 1.52706 A20 1.47235 0.00074 0.00000 0.06532 0.06627 1.53862 A21 1.99170 -0.00025 0.00000 0.00081 -0.00254 1.98916 A22 1.93370 -0.00015 0.00000 0.07313 0.07289 2.00659 A23 1.69954 0.00348 0.00000 0.04333 0.04397 1.74351 A24 1.80719 -0.00019 0.00000 -0.02890 -0.02952 1.77767 A25 2.15252 0.00028 0.00000 -0.00995 -0.01251 2.14001 A26 2.13240 -0.00021 0.00000 -0.01104 -0.01115 2.12125 A27 1.97653 0.00020 0.00000 0.00292 0.00166 1.97819 A28 2.12481 0.00034 0.00000 -0.01298 -0.01372 2.11109 A29 2.11187 -0.00018 0.00000 -0.00587 -0.00574 2.10613 A30 2.03556 -0.00006 0.00000 0.01445 0.01461 2.05017 A31 2.12258 -0.00010 0.00000 -0.01284 -0.01366 2.10892 A32 2.11201 0.00003 0.00000 -0.00621 -0.00599 2.10602 A33 2.03661 0.00014 0.00000 0.01458 0.01476 2.05138 A34 1.55507 0.00501 0.00000 -0.06669 -0.06563 1.48944 D1 0.92273 -0.00166 0.00000 -0.00721 -0.00730 0.91543 D2 3.06648 -0.00093 0.00000 -0.00026 -0.00101 3.06547 D3 -1.21815 -0.00109 0.00000 -0.01541 -0.01488 -1.23303 D4 3.11228 -0.00053 0.00000 -0.00972 -0.01011 3.10217 D5 -1.02715 0.00020 0.00000 -0.00278 -0.00382 -1.03098 D6 0.97140 0.00003 0.00000 -0.01792 -0.01769 0.95371 D7 -1.07540 0.00189 0.00000 0.03482 0.03438 -1.04102 D8 1.89496 0.00242 0.00000 0.00455 0.00446 1.89942 D9 -2.99619 -0.00034 0.00000 0.02550 0.02534 -2.97085 D10 -0.02584 0.00019 0.00000 -0.00478 -0.00457 -0.03041 D11 0.42642 -0.00370 0.00000 0.12055 0.12020 0.54663 D12 -2.88641 -0.00317 0.00000 0.09028 0.09029 -2.79612 D13 -0.01363 0.00027 0.00000 -0.00249 -0.00250 -0.01613 D14 1.67948 -0.00079 0.00000 0.04667 0.04649 1.72597 D15 0.44141 -0.00029 0.00000 0.00525 0.00491 0.44631 D16 -1.68825 -0.00007 0.00000 -0.07893 -0.07866 -1.76691 D17 -1.72123 0.00060 0.00000 -0.06031 -0.06003 -1.78126 D18 -0.02812 -0.00045 0.00000 -0.01115 -0.01104 -0.03916 D19 -1.26619 0.00004 0.00000 -0.05257 -0.05262 -1.31881 D20 2.88734 0.00027 0.00000 -0.13675 -0.13619 2.75115 D21 1.69770 0.00023 0.00000 0.07704 0.07666 1.77437 D22 -2.89237 -0.00083 0.00000 0.12620 0.12565 -2.76672 D23 2.15274 -0.00033 0.00000 0.08477 0.08407 2.23681 D24 0.02309 -0.00011 0.00000 0.00059 0.00050 0.02358 D25 -0.46907 0.00102 0.00000 -0.00885 -0.00869 -0.47776 D26 1.22404 -0.00003 0.00000 0.04032 0.04030 1.26434 D27 -0.01403 0.00046 0.00000 -0.00111 -0.00129 -0.01532 D28 -2.14369 0.00069 0.00000 -0.08529 -0.08486 -2.22854 D29 -0.89496 0.00157 0.00000 0.01027 0.00991 -0.88504 D30 -3.08882 0.00050 0.00000 0.01493 0.01529 -3.07353 D31 -3.03878 0.00072 0.00000 0.00329 0.00340 -3.03538 D32 1.05054 -0.00034 0.00000 0.00795 0.00878 1.05932 D33 1.23961 0.00092 0.00000 0.01768 0.01684 1.25644 D34 -0.95426 -0.00014 0.00000 0.02234 0.02222 -0.93204 D35 1.04304 -0.00100 0.00000 -0.02093 -0.02026 1.02278 D36 -1.93474 -0.00175 0.00000 0.01039 0.01078 -1.92396 D37 -0.39671 0.00265 0.00000 -0.12662 -0.12633 -0.52304 D38 2.90870 0.00190 0.00000 -0.09530 -0.09530 2.81340 D39 2.98259 0.00120 0.00000 -0.02963 -0.02962 2.95297 D40 0.00481 0.00045 0.00000 0.00169 0.00141 0.00623 D41 2.00283 0.00032 0.00000 0.09627 0.09560 2.09843 D42 -0.39537 0.00062 0.00000 0.00010 0.00048 -0.39489 D43 -1.35742 0.00161 0.00000 0.00550 0.00466 -1.35276 D44 -0.00506 -0.00013 0.00000 -0.00339 -0.00326 -0.00832 D45 -2.98245 -0.00063 0.00000 0.02745 0.02758 -2.95487 D46 2.97952 0.00057 0.00000 -0.03510 -0.03505 2.94447 D47 0.00212 0.00008 0.00000 -0.00425 -0.00421 -0.00209 Item Value Threshold Converged? Maximum Force 0.019165 0.000450 NO RMS Force 0.002751 0.000300 NO Maximum Displacement 0.117639 0.001800 NO RMS Displacement 0.028767 0.001200 NO Predicted change in Energy= 6.547555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163468 -1.448753 0.509446 2 6 0 1.561959 -0.446600 -0.230976 3 6 0 1.353825 0.901297 -0.232895 4 6 0 -0.650336 1.340332 0.492032 5 6 0 -1.374491 0.498938 -0.297660 6 6 0 -1.132824 -0.911768 -0.286332 7 1 0 0.133330 -2.485837 0.412173 8 1 0 2.143175 -0.928447 0.546046 9 1 0 1.727770 1.539697 0.556265 10 1 0 -0.238078 1.035105 1.447637 11 1 0 -2.022443 0.891720 -1.081235 12 1 0 -1.611887 -1.511122 -1.059978 13 1 0 -0.700464 2.414150 0.370136 14 1 0 1.102166 1.429561 -1.144011 15 1 0 1.501408 -1.020020 -1.149006 16 1 0 0.112445 -1.016509 1.465893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.128293 0.000000 3 C 2.894129 1.363872 0.000000 4 C 2.831314 2.934299 2.175990 0.000000 5 C 2.431358 3.085648 2.758586 1.362335 0.000000 6 C 1.364283 2.735196 3.077902 2.431172 1.431301 7 H 1.083095 2.571597 3.657649 3.906415 3.418519 8 H 2.364881 1.083399 2.139576 3.599164 3.888862 9 H 3.536921 2.143039 1.081741 2.387313 3.381774 10 H 2.656185 2.872860 2.318674 1.084574 2.150575 11 H 3.385834 3.919436 3.481230 2.135205 1.090005 12 H 2.136563 3.448731 3.911429 3.385868 2.162829 13 H 3.902537 3.696455 2.621541 1.081877 2.137359 14 H 3.552527 2.136591 1.082834 2.399138 2.777805 15 H 2.388743 1.084093 2.133658 3.590859 3.361967 16 H 1.085243 2.303313 2.846908 2.661755 2.760014 6 7 8 9 10 6 C 0.000000 7 H 2.137463 0.000000 8 H 3.380133 2.546147 0.000000 9 H 3.860395 4.332197 2.502878 0.000000 10 H 2.756362 3.688789 3.215396 2.216691 0.000000 11 H 2.162374 4.276157 4.828399 4.143113 3.098340 12 H 1.089613 2.482555 4.125447 4.803441 3.828676 13 H 3.417545 4.970599 4.392059 2.587593 1.810131 14 H 3.348524 4.323274 3.082239 1.815062 2.944230 15 H 2.774005 2.541169 1.814788 3.084046 3.740576 16 H 2.152198 1.808227 2.231084 3.157671 2.081423 11 12 13 14 15 11 H 0.000000 12 H 2.437757 0.000000 13 H 2.484331 4.275942 0.000000 14 H 3.171182 4.002594 2.551770 0.000000 15 H 4.009598 3.153048 4.353109 2.481908 0.000000 16 H 3.832356 3.098062 3.692009 3.711389 2.960900 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 0.236911 1.436594 0.508060 2 6 0 -1.536282 0.537137 -0.251148 3 6 0 -1.408284 -0.820715 -0.249487 4 6 0 0.558013 -1.376438 0.498699 5 6 0 1.339624 -0.580607 -0.283411 6 6 0 1.181763 0.841943 -0.276104 7 1 0 0.003140 2.489269 0.406476 8 1 0 -2.096751 1.053749 0.518748 9 1 0 -1.828300 -1.434632 0.535915 10 1 0 0.153714 -1.045855 1.449255 11 1 0 1.972052 -1.012269 -1.059177 12 1 0 1.704218 1.410688 -1.044756 13 1 0 0.545878 -2.451530 0.378340 14 1 0 -1.177997 -1.364371 -1.157195 15 1 0 -1.431473 1.104531 -1.168937 16 1 0 -0.074950 1.022932 1.461674 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4001135 3.8057167 2.4219165 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8709741982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 1\Reactants min 1 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999548 0.000482 0.005818 0.029506 Ang= 3.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112047863942 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 1.0053 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 -0.008962336 -0.009087759 0.006923429 2 6 0.013877811 0.003227524 -0.005913776 3 6 0.010942011 0.001553448 -0.004831164 4 6 -0.009875548 0.005035277 0.006098650 5 6 -0.000006864 -0.004631614 -0.002578200 6 6 -0.001347014 0.004468570 -0.002551464 7 1 -0.000104967 -0.000134562 0.000039842 8 1 -0.000986128 -0.000379849 0.000806683 9 1 -0.000308381 -0.000008464 0.000601947 10 1 0.000278036 -0.000114313 0.000226948 11 1 -0.000200410 -0.000208948 0.000035369 12 1 -0.000282631 0.000121181 0.000051664 13 1 -0.000219886 0.000172406 0.000285146 14 1 -0.001287172 0.000252528 0.000178741 15 1 -0.001582501 -0.000823764 0.000352162 16 1 0.000065978 0.000558340 0.000274022 ------------------------------------------------------------------- Cartesian Forces: Max 0.013877811 RMS 0.004130588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010072491 RMS 0.001644397 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 --- -0.02277 0.00169 0.00551 0.00801 0.01062 Eigenvalues --- 0.01118 0.01360 0.01484 0.01623 0.01897 Eigenvalues --- 0.02083 0.02159 0.02581 0.02604 0.03171 Eigenvalues --- 0.03348 0.04003 0.04589 0.05010 0.05510 Eigenvalues --- 0.05948 0.06080 0.06831 0.08103 0.09195 Eigenvalues --- 0.10748 0.10987 0.12090 0.21846 0.22716 Eigenvalues --- 0.24497 0.26076 0.26406 0.27121 0.27258 Eigenvalues --- 0.27349 0.27682 0.27903 0.40180 0.61431 Eigenvalues --- 0.62871 0.70563 Eigenvectors required to have negative eigenvalues: R1 R9 D11 D37 D12 1 -0.52847 -0.49093 0.24638 -0.21434 0.19853 D22 D20 D38 A34 D41 1 0.18219 -0.18122 -0.17076 -0.15931 0.12916 RFO step: Lambda0=5.682283324D-03 Lambda=-1.02619608D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.850 Iteration 1 RMS(Cart)= 0.02478132 RMS(Int)= 0.00120431 Iteration 2 RMS(Cart)= 0.00090512 RMS(Int)= 0.00068150 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00068149 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02189 0.01007 0.00000 -0.14000 -0.13988 3.88201 R2 2.57812 0.00354 0.00000 0.02996 0.02995 2.60807 R3 2.04675 0.00010 0.00000 0.00062 0.00062 2.04737 R4 2.05081 -0.00024 0.00000 0.00165 0.00243 2.05324 R5 2.57735 0.00379 0.00000 0.03447 0.03446 2.61180 R6 2.04733 0.00022 0.00000 0.00128 0.00128 2.04861 R7 2.04864 0.00023 0.00000 0.00069 0.00069 2.04933 R8 4.35263 0.00272 0.00000 0.01522 0.01470 4.36733 R9 4.11203 0.00793 0.00000 -0.17598 -0.17596 3.93606 R10 2.04419 -0.00011 0.00000 0.00125 0.00110 2.04529 R11 4.38166 0.00240 0.00000 0.01204 0.01156 4.39322 R12 2.04626 0.00027 0.00000 0.00066 0.00066 2.04692 R13 2.57444 0.00376 0.00000 0.02968 0.02971 2.60415 R14 2.04955 0.00013 0.00000 0.00099 0.00215 2.05170 R15 2.04445 0.00015 0.00000 0.00107 0.00107 2.04552 R16 2.70477 -0.00166 0.00000 -0.04151 -0.04150 2.66327 R17 2.05981 0.00002 0.00000 -0.00056 -0.00056 2.05925 R18 2.05907 0.00002 0.00000 -0.00048 -0.00048 2.05859 R19 4.18894 0.00111 0.00000 0.09897 0.09900 4.28794 A1 1.75968 0.00075 0.00000 0.00291 0.00286 1.76255 A2 1.76957 0.00021 0.00000 0.00570 0.00573 1.77530 A3 2.11671 0.00027 0.00000 -0.01333 -0.01382 2.10289 A4 2.13879 0.00048 0.00000 -0.01443 -0.01587 2.12292 A5 1.97236 -0.00002 0.00000 0.00013 -0.00163 1.97072 A6 1.91998 -0.00092 0.00000 0.00499 0.00498 1.92496 A7 1.54678 -0.00014 0.00000 0.03685 0.03686 1.58364 A8 1.57106 -0.00002 0.00000 0.03898 0.03973 1.61079 A9 2.12049 0.00061 0.00000 -0.01699 -0.01779 2.10270 A10 2.10951 -0.00006 0.00000 -0.01228 -0.01344 2.09607 A11 1.72089 -0.00018 0.00000 0.00224 0.00292 1.72381 A12 1.98456 -0.00012 0.00000 -0.00142 -0.00312 1.98144 A13 1.26526 -0.00006 0.00000 0.03328 0.03367 1.29892 A14 2.04635 -0.00062 0.00000 0.04043 0.04003 2.08638 A15 1.91717 -0.00039 0.00000 0.00074 0.00055 1.91772 A16 2.12877 0.00068 0.00000 -0.01844 -0.01955 2.10922 A17 1.73228 0.00015 0.00000 -0.00576 -0.00469 1.72759 A18 2.11623 -0.00019 0.00000 -0.01305 -0.01463 2.10160 A19 1.52706 -0.00063 0.00000 0.04561 0.04577 1.57283 A20 1.53862 0.00001 0.00000 0.05241 0.05348 1.59210 A21 1.98916 -0.00017 0.00000 -0.00029 -0.00303 1.98613 A22 2.00659 -0.00044 0.00000 0.05638 0.05573 2.06232 A23 1.74351 0.00097 0.00000 0.01080 0.01080 1.75430 A24 1.77767 0.00014 0.00000 -0.00968 -0.00993 1.76774 A25 2.14001 0.00026 0.00000 -0.01285 -0.01492 2.12509 A26 2.12125 0.00015 0.00000 -0.01398 -0.01452 2.10673 A27 1.97819 -0.00005 0.00000 -0.00001 -0.00184 1.97635 A28 2.11109 0.00066 0.00000 -0.00969 -0.00987 2.10122 A29 2.10613 -0.00010 0.00000 -0.00918 -0.00912 2.09701 A30 2.05017 -0.00040 0.00000 0.01715 0.01722 2.06739 A31 2.10892 0.00061 0.00000 -0.00893 -0.00914 2.09978 A32 2.10602 -0.00006 0.00000 -0.00943 -0.00932 2.09670 A33 2.05138 -0.00039 0.00000 0.01713 0.01721 2.06859 A34 1.48944 0.00254 0.00000 -0.08442 -0.08349 1.40595 D1 0.91543 -0.00102 0.00000 0.00105 0.00123 0.91667 D2 3.06547 -0.00061 0.00000 -0.00088 -0.00099 3.06448 D3 -1.23303 -0.00073 0.00000 -0.00369 -0.00328 -1.23631 D4 3.10217 -0.00035 0.00000 -0.01019 -0.01055 3.09162 D5 -1.03098 0.00006 0.00000 -0.01211 -0.01277 -1.04374 D6 0.95371 -0.00006 0.00000 -0.01493 -0.01506 0.93864 D7 -1.04102 0.00041 0.00000 0.01103 0.01087 -1.03015 D8 1.89942 0.00129 0.00000 0.00573 0.00568 1.90510 D9 -2.97085 -0.00052 0.00000 0.00759 0.00768 -2.96317 D10 -0.03041 0.00036 0.00000 0.00228 0.00249 -0.02792 D11 0.54663 -0.00289 0.00000 0.09807 0.09787 0.64450 D12 -2.79612 -0.00201 0.00000 0.09277 0.09268 -2.70344 D13 -0.01613 0.00013 0.00000 0.00305 0.00319 -0.01294 D14 1.72597 -0.00062 0.00000 0.05278 0.05212 1.77809 D15 0.44631 -0.00011 0.00000 0.00456 0.00340 0.44972 D16 -1.76691 0.00048 0.00000 -0.05744 -0.05764 -1.82455 D17 -1.78126 0.00065 0.00000 -0.03893 -0.03814 -1.81940 D18 -0.03916 -0.00009 0.00000 0.01080 0.01080 -0.02836 D19 -1.31881 0.00042 0.00000 -0.03742 -0.03792 -1.35674 D20 2.75115 0.00100 0.00000 -0.09942 -0.09897 2.65218 D21 1.77437 -0.00056 0.00000 0.04981 0.05021 1.82457 D22 -2.76672 -0.00130 0.00000 0.09954 0.09914 -2.66758 D23 2.23681 -0.00079 0.00000 0.05133 0.05042 2.28723 D24 0.02358 -0.00021 0.00000 -0.01068 -0.01062 0.01296 D25 -0.47776 0.00048 0.00000 0.00163 0.00272 -0.47504 D26 1.26434 -0.00027 0.00000 0.05135 0.05166 1.31599 D27 -0.01532 0.00024 0.00000 0.00314 0.00294 -0.01238 D28 -2.22854 0.00082 0.00000 -0.05886 -0.05811 -2.28665 D29 -0.88504 0.00086 0.00000 -0.00961 -0.01000 -0.89504 D30 -3.07353 0.00027 0.00000 0.00495 0.00527 -3.06825 D31 -3.03538 0.00045 0.00000 -0.00822 -0.00804 -3.04342 D32 1.05932 -0.00013 0.00000 0.00634 0.00723 1.06655 D33 1.25644 0.00059 0.00000 -0.00217 -0.00297 1.25348 D34 -0.93204 0.00000 0.00000 0.01239 0.01231 -0.91973 D35 1.02278 -0.00001 0.00000 0.00323 0.00368 1.02647 D36 -1.92396 -0.00089 0.00000 0.01188 0.01221 -1.91175 D37 -0.52304 0.00226 0.00000 -0.10658 -0.10653 -0.62957 D38 2.81340 0.00138 0.00000 -0.09793 -0.09800 2.71540 D39 2.95297 0.00094 0.00000 -0.00687 -0.00699 2.94598 D40 0.00623 0.00006 0.00000 0.00178 0.00154 0.00777 D41 2.09843 -0.00074 0.00000 0.06575 0.06564 2.16407 D42 -0.39489 0.00035 0.00000 0.00270 0.00223 -0.39266 D43 -1.35276 0.00051 0.00000 -0.02879 -0.02912 -1.38188 D44 -0.00832 0.00003 0.00000 -0.00148 -0.00143 -0.00975 D45 -2.95487 -0.00085 0.00000 0.00653 0.00659 -2.94827 D46 2.94447 0.00092 0.00000 -0.01260 -0.01260 2.93187 D47 -0.00209 0.00003 0.00000 -0.00459 -0.00458 -0.00666 Item Value Threshold Converged? Maximum Force 0.010072 0.000450 NO RMS Force 0.001644 0.000300 NO Maximum Displacement 0.095449 0.001800 NO RMS Displacement 0.024794 0.001200 NO Predicted change in Energy= 2.672097D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135379 -1.435095 0.505671 2 6 0 1.517539 -0.456351 -0.222311 3 6 0 1.303316 0.909047 -0.225564 4 6 0 -0.608368 1.327665 0.487594 5 6 0 -1.361477 0.487426 -0.303522 6 6 0 -1.128532 -0.902475 -0.291025 7 1 0 0.158183 -2.472455 0.398392 8 1 0 2.140410 -0.913358 0.538217 9 1 0 1.730629 1.539706 0.543263 10 1 0 -0.274097 1.033090 1.477677 11 1 0 -2.007103 0.898678 -1.079088 12 1 0 -1.606882 -1.516926 -1.052825 13 1 0 -0.653972 2.400865 0.353995 14 1 0 1.096518 1.429438 -1.152774 15 1 0 1.491401 -1.013121 -1.152564 16 1 0 0.079903 -1.034392 1.492398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.054273 0.000000 3 C 2.845972 1.382106 0.000000 4 C 2.803015 2.864640 2.082876 0.000000 5 C 2.419545 3.030849 2.699068 1.378057 0.000000 6 C 1.380131 2.684295 3.033114 2.418749 1.409342 7 H 1.083422 2.509541 3.624253 3.877689 3.400433 8 H 2.335056 1.084078 2.145984 3.546904 3.864445 9 H 3.511814 2.148431 1.082322 2.349247 3.374234 10 H 2.656309 2.884156 2.324790 1.085714 2.157038 11 H 3.385455 3.872115 3.418697 2.143592 1.089708 12 H 2.144977 3.402438 3.878010 3.385502 2.153858 13 H 3.873827 3.634731 2.528316 1.082444 2.143395 14 H 3.531792 2.144579 1.083185 2.368079 2.765927 15 H 2.360978 1.084457 2.142297 3.546608 3.333381 16 H 1.086527 2.311094 2.867941 2.657567 2.760224 6 7 8 9 10 6 C 0.000000 7 H 2.143775 0.000000 8 H 3.372498 2.525779 0.000000 9 H 3.851634 4.311729 2.487060 0.000000 10 H 2.757676 3.693314 3.240538 2.269078 0.000000 11 H 2.153388 4.270357 4.806351 4.124752 3.091670 12 H 1.089361 2.476797 4.115569 4.798903 3.831753 13 H 3.399016 4.940730 4.338960 2.542388 1.810462 14 H 3.336356 4.302482 3.072108 1.814055 2.992481 15 H 2.760170 2.512487 1.813809 3.074083 3.771224 16 H 2.158313 1.808592 2.273939 3.201832 2.097621 11 12 13 14 15 11 H 0.000000 12 H 2.448675 0.000000 13 H 2.478156 4.270394 0.000000 14 H 3.149539 3.999927 2.505641 0.000000 15 H 3.987469 3.140562 4.304375 2.474273 0.000000 16 H 3.834696 3.091318 3.692631 3.755116 2.998100 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 0.268474 1.414066 0.504238 2 6 0 -1.463381 0.611952 -0.255583 3 6 0 -1.394092 -0.768412 -0.252213 4 6 0 0.448203 -1.383178 0.500368 5 6 0 1.301306 -0.629865 -0.276662 6 6 0 1.215798 0.776870 -0.271211 7 1 0 0.087980 2.476145 0.389290 8 1 0 -2.049792 1.134850 0.491361 9 1 0 -1.900761 -1.347680 0.508810 10 1 0 0.127025 -1.051310 1.482958 11 1 0 1.915461 -1.109714 -1.038254 12 1 0 1.771363 1.334676 -1.024143 13 1 0 0.383223 -2.455716 0.369505 14 1 0 -1.224689 -1.311186 -1.174161 15 1 0 -1.360119 1.159349 -1.186035 16 1 0 -0.007542 1.041986 1.487046 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4419614 3.9427794 2.4908750 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4938237547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 1\Reactants min 1 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999727 0.000845 0.004764 0.022840 Ang= 2.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112040916742 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0053 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 0.017314335 -0.000209680 0.002854653 2 6 -0.005377605 -0.018834154 0.003522573 3 6 -0.012812345 0.015761203 0.003739999 4 6 0.017114154 0.005975311 0.002675108 5 6 -0.005006338 -0.015588948 -0.007878361 6 6 -0.009388868 0.012815563 -0.007799358 7 1 -0.000471339 -0.000512923 0.000371562 8 1 0.001233160 0.000240221 0.000083857 9 1 0.001736118 0.000252631 0.000159618 10 1 -0.001276418 0.000018163 0.001018707 11 1 -0.000927662 -0.000136720 0.000634489 12 1 -0.000847072 -0.000154269 0.000574910 13 1 -0.000912569 0.000514748 0.000681168 14 1 0.000613697 0.000223640 -0.000939672 15 1 0.000402524 -0.000072648 -0.000730767 16 1 -0.001393773 -0.000292139 0.001031513 ------------------------------------------------------------------- Cartesian Forces: Max 0.018834154 RMS 0.006656310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014766930 RMS 0.002743947 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 --- -0.07560 0.00179 0.00639 0.00800 0.01096 Eigenvalues --- 0.01174 0.01383 0.01489 0.01631 0.01900 Eigenvalues --- 0.02082 0.02149 0.02572 0.02733 0.03170 Eigenvalues --- 0.03356 0.03999 0.04758 0.05002 0.05495 Eigenvalues --- 0.05939 0.06209 0.06766 0.08047 0.09200 Eigenvalues --- 0.10736 0.10981 0.12076 0.21752 0.22649 Eigenvalues --- 0.24452 0.26075 0.26401 0.27109 0.27253 Eigenvalues --- 0.27337 0.27680 0.27900 0.39603 0.61414 Eigenvalues --- 0.62831 0.69320 Eigenvectors required to have negative eigenvalues: R1 R9 D11 D12 D37 1 0.54686 0.51452 -0.22375 -0.20105 0.19475 D38 A34 D22 D20 R16 1 0.17304 0.17131 -0.15213 0.14678 0.13477 RFO step: Lambda0=3.289120189D-03 Lambda=-1.31754411D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01623692 RMS(Int)= 0.00031629 Iteration 2 RMS(Cart)= 0.00026963 RMS(Int)= 0.00016408 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00016408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88201 -0.00753 0.00000 0.10746 0.10752 3.98954 R2 2.60807 0.01267 0.00000 -0.00123 -0.00126 2.60681 R3 2.04737 0.00033 0.00000 -0.00222 -0.00222 2.04515 R4 2.05324 0.00080 0.00000 -0.00117 -0.00108 2.05216 R5 2.61180 0.01477 0.00000 -0.00266 -0.00269 2.60912 R6 2.04861 0.00067 0.00000 -0.00130 -0.00130 2.04731 R7 2.04933 0.00065 0.00000 -0.00125 -0.00125 2.04807 R8 4.36733 -0.00066 0.00000 0.03771 0.03758 4.40492 R9 3.93606 -0.00701 0.00000 0.09003 0.09003 4.02610 R10 2.04529 0.00133 0.00000 0.00055 0.00055 2.04584 R11 4.39322 -0.00155 0.00000 0.02648 0.02650 4.41972 R12 2.04692 0.00079 0.00000 -0.00025 -0.00025 2.04667 R13 2.60415 0.01306 0.00000 -0.00010 -0.00005 2.60410 R14 2.05170 0.00054 0.00000 -0.00087 -0.00072 2.05098 R15 2.04552 0.00046 0.00000 -0.00126 -0.00126 2.04426 R16 2.66327 -0.00760 0.00000 0.00340 0.00343 2.66670 R17 2.05925 0.00005 0.00000 0.00057 0.00057 2.05982 R18 2.05859 0.00006 0.00000 0.00084 0.00084 2.05943 R19 4.28794 0.00001 0.00000 0.01529 0.01521 4.30315 A1 1.76255 -0.00122 0.00000 -0.01748 -0.01748 1.74507 A2 1.77530 0.00045 0.00000 0.00908 0.00904 1.78434 A3 2.10289 0.00014 0.00000 0.00717 0.00714 2.11003 A4 2.12292 -0.00111 0.00000 0.00175 0.00125 2.12417 A5 1.97072 0.00002 0.00000 0.00835 0.00799 1.97871 A6 1.92496 -0.00017 0.00000 -0.00535 -0.00537 1.91959 A7 1.58364 0.00054 0.00000 -0.01597 -0.01584 1.56780 A8 1.61079 0.00007 0.00000 -0.03578 -0.03556 1.57523 A9 2.10270 -0.00036 0.00000 0.00680 0.00642 2.10912 A10 2.09607 0.00003 0.00000 0.01033 0.00967 2.10574 A11 1.72381 -0.00060 0.00000 -0.00350 -0.00324 1.72058 A12 1.98144 0.00014 0.00000 0.00992 0.00913 1.99057 A13 1.29892 0.00055 0.00000 -0.01131 -0.01139 1.28753 A14 2.08638 0.00045 0.00000 -0.03932 -0.03939 2.04699 A15 1.91772 -0.00024 0.00000 -0.00020 -0.00026 1.91746 A16 2.10922 -0.00064 0.00000 0.00255 0.00243 2.11164 A17 1.72759 -0.00045 0.00000 -0.00281 -0.00258 1.72501 A18 2.10160 0.00002 0.00000 0.00671 0.00643 2.10803 A19 1.57283 0.00090 0.00000 -0.01036 -0.01027 1.56256 A20 1.59210 0.00016 0.00000 -0.02661 -0.02647 1.56563 A21 1.98613 0.00031 0.00000 0.00687 0.00650 1.99263 A22 2.06232 0.00052 0.00000 -0.02815 -0.02832 2.03400 A23 1.75430 -0.00120 0.00000 -0.01509 -0.01510 1.73920 A24 1.76774 0.00043 0.00000 0.01703 0.01695 1.78469 A25 2.12509 -0.00053 0.00000 0.00207 0.00172 2.12681 A26 2.10673 0.00031 0.00000 0.00547 0.00550 2.11222 A27 1.97635 -0.00041 0.00000 0.00338 0.00326 1.97960 A28 2.10122 0.00054 0.00000 0.00878 0.00867 2.10989 A29 2.09701 -0.00005 0.00000 -0.00055 -0.00063 2.09638 A30 2.06739 -0.00039 0.00000 -0.00389 -0.00396 2.06342 A31 2.09978 0.00074 0.00000 0.00984 0.00963 2.10941 A32 2.09670 -0.00013 0.00000 -0.00052 -0.00058 2.09612 A33 2.06859 -0.00050 0.00000 -0.00456 -0.00462 2.06397 A34 1.40595 -0.00212 0.00000 0.02457 0.02477 1.43073 D1 0.91667 0.00015 0.00000 -0.00441 -0.00433 0.91234 D2 3.06448 -0.00004 0.00000 -0.00550 -0.00560 3.05888 D3 -1.23631 0.00013 0.00000 0.00251 0.00258 -1.23374 D4 3.09162 0.00001 0.00000 0.00009 0.00005 3.09168 D5 -1.04374 -0.00018 0.00000 -0.00100 -0.00122 -1.04497 D6 0.93864 -0.00001 0.00000 0.00701 0.00696 0.94560 D7 -1.03015 -0.00098 0.00000 -0.01276 -0.01296 -1.04311 D8 1.90510 -0.00046 0.00000 0.01343 0.01333 1.91842 D9 -2.96317 -0.00074 0.00000 -0.01480 -0.01485 -2.97802 D10 -0.02792 -0.00021 0.00000 0.01139 0.01144 -0.01648 D11 0.64450 0.00165 0.00000 -0.06079 -0.06082 0.58367 D12 -2.70344 0.00217 0.00000 -0.03460 -0.03454 -2.73798 D13 -0.01294 -0.00007 0.00000 0.00609 0.00608 -0.00687 D14 1.77809 0.00059 0.00000 -0.00591 -0.00592 1.77217 D15 0.44972 0.00020 0.00000 0.00052 0.00046 0.45017 D16 -1.82455 -0.00011 0.00000 0.03654 0.03655 -1.78801 D17 -1.81940 -0.00046 0.00000 0.02658 0.02663 -1.79277 D18 -0.02836 0.00020 0.00000 0.01458 0.01464 -0.01373 D19 -1.35674 -0.00019 0.00000 0.02101 0.02101 -1.33573 D20 2.65218 -0.00050 0.00000 0.05702 0.05710 2.70928 D21 1.82457 -0.00008 0.00000 -0.03774 -0.03783 1.78675 D22 -2.66758 0.00058 0.00000 -0.04973 -0.04982 -2.71740 D23 2.28723 0.00018 0.00000 -0.04331 -0.04345 2.24379 D24 0.01296 -0.00013 0.00000 -0.00729 -0.00735 0.00561 D25 -0.47504 -0.00018 0.00000 0.01161 0.01163 -0.46341 D26 1.31599 0.00048 0.00000 -0.00039 -0.00036 1.31563 D27 -0.01238 0.00009 0.00000 0.00604 0.00601 -0.00637 D28 -2.28665 -0.00022 0.00000 0.04206 0.04210 -2.24455 D29 -0.89504 -0.00003 0.00000 -0.00518 -0.00527 -0.90032 D30 -3.06825 -0.00008 0.00000 -0.01168 -0.01165 -3.07990 D31 -3.04342 0.00033 0.00000 -0.00343 -0.00344 -3.04687 D32 1.06655 0.00028 0.00000 -0.00993 -0.00982 1.05673 D33 1.25348 -0.00001 0.00000 -0.00974 -0.00986 1.24362 D34 -0.91973 -0.00005 0.00000 -0.01625 -0.01623 -0.93596 D35 1.02647 0.00074 0.00000 0.00982 0.01004 1.03650 D36 -1.91175 0.00026 0.00000 -0.01458 -0.01445 -1.92619 D37 -0.62957 -0.00125 0.00000 0.05339 0.05340 -0.57617 D38 2.71540 -0.00173 0.00000 0.02899 0.02892 2.74432 D39 2.94598 0.00056 0.00000 0.02255 0.02261 2.96859 D40 0.00777 0.00008 0.00000 -0.00186 -0.00187 0.00590 D41 2.16407 0.00039 0.00000 -0.03594 -0.03591 2.12816 D42 -0.39266 -0.00036 0.00000 0.00034 0.00042 -0.39224 D43 -1.38188 -0.00112 0.00000 -0.00668 -0.00671 -1.38859 D44 -0.00975 0.00011 0.00000 0.00601 0.00603 -0.00372 D45 -2.94827 -0.00045 0.00000 -0.02020 -0.02022 -2.96849 D46 2.93187 0.00062 0.00000 0.03036 0.03040 2.96227 D47 -0.00666 0.00006 0.00000 0.00415 0.00416 -0.00250 Item Value Threshold Converged? Maximum Force 0.014767 0.000450 NO RMS Force 0.002744 0.000300 NO Maximum Displacement 0.064633 0.001800 NO RMS Displacement 0.016225 0.001200 NO Predicted change in Energy= 1.044515D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153680 -1.451099 0.512839 2 6 0 1.550093 -0.449608 -0.229602 3 6 0 1.330802 0.913536 -0.235852 4 6 0 -0.625628 1.335331 0.494613 5 6 0 -1.359326 0.488961 -0.308082 6 6 0 -1.125718 -0.902688 -0.297908 7 1 0 0.130396 -2.490756 0.414514 8 1 0 2.153931 -0.911529 0.542239 9 1 0 1.746289 1.548484 0.536331 10 1 0 -0.264090 1.028670 1.470932 11 1 0 -2.011815 0.896522 -1.080268 12 1 0 -1.609078 -1.512577 -1.060843 13 1 0 -0.688174 2.408867 0.376931 14 1 0 1.092935 1.432447 -1.156258 15 1 0 1.492798 -1.022650 -1.147724 16 1 0 0.082354 -1.030168 1.485672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.111171 0.000000 3 C 2.890627 1.380684 0.000000 4 C 2.826174 2.905900 2.130519 0.000000 5 C 2.427206 3.058069 2.724384 1.378033 0.000000 6 C 1.379465 2.714758 3.055652 2.426295 1.411156 7 H 1.082245 2.568406 3.667854 3.900888 3.408831 8 H 2.370036 1.083389 2.147983 3.574437 3.876519 9 H 3.550765 2.148841 1.082614 2.381840 3.388283 10 H 2.660712 2.892816 2.338813 1.085334 2.157712 11 H 3.391457 3.901652 3.447669 2.143436 1.090009 12 H 2.144397 3.435291 3.899940 3.390752 2.152947 13 H 3.899166 3.680842 2.586074 1.081777 2.146096 14 H 3.557355 2.147048 1.083050 2.385009 2.761006 15 H 2.377379 1.083793 2.146293 3.570025 3.335353 16 H 1.085955 2.330981 2.881016 2.660643 2.757490 6 7 8 9 10 6 C 0.000000 7 H 2.146469 0.000000 8 H 3.385561 2.570013 0.000000 9 H 3.866862 4.352173 2.493566 0.000000 10 H 2.757053 3.695673 3.236305 2.277127 0.000000 11 H 2.152768 4.277510 4.822346 4.142679 3.095259 12 H 1.089804 2.481790 4.134171 4.814514 3.831034 13 H 3.407821 4.967673 4.373776 2.586943 1.811526 14 H 3.333473 4.334205 3.082991 1.818019 2.984407 15 H 2.755577 2.540091 1.818082 3.083996 3.761906 16 H 2.157973 1.811906 2.279380 3.212378 2.087836 11 12 13 14 15 11 H 0.000000 12 H 2.442608 0.000000 13 H 2.482467 4.277030 0.000000 14 H 3.151582 3.997893 2.544880 0.000000 15 H 3.996259 3.141530 4.342410 2.487462 0.000000 16 H 3.831674 3.094899 3.694588 3.750406 2.987338 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 0.312308 1.424708 0.510855 2 6 0 -1.486938 0.627250 -0.253225 3 6 0 -1.429541 -0.752241 -0.252414 4 6 0 0.453236 -1.397948 0.507402 5 6 0 1.292606 -0.647419 -0.287041 6 6 0 1.224292 0.762080 -0.284214 7 1 0 0.153973 2.490108 0.405472 8 1 0 -2.042953 1.160496 0.508502 9 1 0 -1.927632 -1.330392 0.515505 10 1 0 0.116680 -1.046461 1.477523 11 1 0 1.903331 -1.132408 -1.048565 12 1 0 1.786700 1.307405 -1.041836 13 1 0 0.390638 -2.471911 0.393702 14 1 0 -1.241547 -1.299701 -1.167807 15 1 0 -1.349758 1.185403 -1.172058 16 1 0 0.014787 1.038884 1.481380 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3924338 3.8575557 2.4493979 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9805699306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 1\Reactants min 1 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000345 -0.003547 0.006255 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112857078212 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 1.0054 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 -0.001786948 -0.000222545 0.000431401 2 6 0.001683414 0.001179590 -0.000686085 3 6 0.001301539 -0.000674186 -0.000433536 4 6 -0.000997983 -0.000051840 0.000420835 5 6 -0.000191226 0.001382683 0.000053762 6 6 0.000498489 -0.001645910 0.000381931 7 1 0.000203265 0.000193050 -0.000058365 8 1 -0.000510497 -0.000060885 0.000108903 9 1 -0.000382172 -0.000052550 0.000111358 10 1 0.000281806 0.000010107 -0.000191479 11 1 0.000098104 0.000022168 -0.000098287 12 1 0.000120917 0.000002452 -0.000110658 13 1 0.000169875 -0.000047174 0.000001517 14 1 -0.000367779 -0.000059917 0.000121040 15 1 -0.000323913 0.000017260 0.000177789 16 1 0.000203109 0.000007697 -0.000230127 ------------------------------------------------------------------- Cartesian Forces: Max 0.001786948 RMS 0.000608784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001184915 RMS 0.000219193 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08696 0.00176 0.00622 0.00826 0.01056 Eigenvalues --- 0.01155 0.01378 0.01489 0.01626 0.01896 Eigenvalues --- 0.02086 0.02220 0.02577 0.02727 0.03201 Eigenvalues --- 0.03369 0.04014 0.04796 0.05007 0.05505 Eigenvalues --- 0.05947 0.06224 0.06801 0.08086 0.09292 Eigenvalues --- 0.10746 0.10992 0.12089 0.21796 0.22680 Eigenvalues --- 0.24465 0.26075 0.26404 0.27116 0.27254 Eigenvalues --- 0.27340 0.27681 0.27899 0.39725 0.61422 Eigenvalues --- 0.62842 0.69358 Eigenvectors required to have negative eigenvalues: R1 R9 D11 D12 D37 1 0.55205 0.50702 -0.22427 -0.20101 0.19228 D38 A34 D22 D20 R16 1 0.16890 0.16882 -0.15445 0.15239 0.14145 RFO step: Lambda0=3.126637037D-05 Lambda=-2.04586779D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00451099 RMS(Int)= 0.00001654 Iteration 2 RMS(Cart)= 0.00001406 RMS(Int)= 0.00000566 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98954 0.00098 0.00000 -0.00153 -0.00153 3.98800 R2 2.60681 -0.00065 0.00000 0.00101 0.00101 2.60783 R3 2.04515 -0.00013 0.00000 -0.00035 -0.00035 2.04480 R4 2.05216 -0.00013 0.00000 -0.00040 -0.00040 2.05176 R5 2.60912 -0.00065 0.00000 0.00166 0.00166 2.61077 R6 2.04731 -0.00018 0.00000 -0.00073 -0.00073 2.04658 R7 2.04807 -0.00014 0.00000 -0.00046 -0.00046 2.04761 R8 4.40492 0.00006 0.00000 0.00115 0.00114 4.40606 R9 4.02610 0.00061 0.00000 -0.02120 -0.02121 4.00489 R10 2.04584 -0.00013 0.00000 0.00000 0.00000 2.04584 R11 4.41972 0.00012 0.00000 -0.00532 -0.00532 4.41439 R12 2.04667 -0.00005 0.00000 0.00020 0.00020 2.04686 R13 2.60410 -0.00017 0.00000 0.00223 0.00224 2.60634 R14 2.05098 -0.00006 0.00000 0.00034 0.00035 2.05134 R15 2.04426 -0.00006 0.00000 -0.00003 -0.00003 2.04423 R16 2.66670 0.00118 0.00000 0.00045 0.00046 2.66716 R17 2.05982 0.00002 0.00000 -0.00057 -0.00057 2.05925 R18 2.05943 0.00002 0.00000 -0.00040 -0.00040 2.05903 R19 4.30315 -0.00013 0.00000 -0.00118 -0.00117 4.30197 A1 1.74507 0.00018 0.00000 0.00113 0.00113 1.74620 A2 1.78434 -0.00018 0.00000 -0.00381 -0.00381 1.78053 A3 2.11003 -0.00004 0.00000 0.00054 0.00054 2.11056 A4 2.12417 0.00021 0.00000 0.00028 0.00028 2.12446 A5 1.97871 -0.00001 0.00000 -0.00037 -0.00037 1.97834 A6 1.91959 -0.00002 0.00000 -0.00103 -0.00105 1.91854 A7 1.56780 -0.00013 0.00000 -0.00169 -0.00169 1.56611 A8 1.57523 -0.00009 0.00000 -0.00118 -0.00118 1.57405 A9 2.10912 0.00001 0.00000 0.00049 0.00049 2.10961 A10 2.10574 0.00007 0.00000 -0.00060 -0.00060 2.10513 A11 1.72058 0.00001 0.00000 0.00082 0.00082 1.72139 A12 1.99057 0.00002 0.00000 0.00187 0.00186 1.99244 A13 1.28753 -0.00011 0.00000 -0.00318 -0.00318 1.28436 A14 2.04699 -0.00014 0.00000 -0.00167 -0.00166 2.04533 A15 1.91746 0.00004 0.00000 -0.00032 -0.00033 1.91713 A16 2.11164 0.00002 0.00000 -0.00050 -0.00050 2.11114 A17 1.72501 0.00003 0.00000 -0.00429 -0.00428 1.72073 A18 2.10803 0.00005 0.00000 -0.00165 -0.00166 2.10637 A19 1.56256 -0.00015 0.00000 -0.00075 -0.00076 1.56180 A20 1.56563 -0.00009 0.00000 0.00569 0.00570 1.57133 A21 1.99263 0.00000 0.00000 0.00044 0.00044 1.99307 A22 2.03400 -0.00012 0.00000 0.00748 0.00747 2.04147 A23 1.73920 0.00014 0.00000 0.00332 0.00332 1.74252 A24 1.78469 -0.00010 0.00000 -0.00513 -0.00513 1.77956 A25 2.12681 0.00004 0.00000 -0.00145 -0.00146 2.12535 A26 2.11222 -0.00001 0.00000 -0.00017 -0.00017 2.11205 A27 1.97960 0.00004 0.00000 -0.00044 -0.00045 1.97915 A28 2.10989 -0.00017 0.00000 -0.00311 -0.00310 2.10679 A29 2.09638 0.00006 0.00000 0.00076 0.00076 2.09714 A30 2.06342 0.00010 0.00000 0.00183 0.00183 2.06525 A31 2.10941 -0.00018 0.00000 -0.00294 -0.00294 2.10647 A32 2.09612 0.00006 0.00000 0.00089 0.00089 2.09701 A33 2.06397 0.00011 0.00000 0.00159 0.00159 2.06556 A34 1.43073 0.00018 0.00000 -0.00995 -0.00994 1.42078 D1 0.91234 0.00014 0.00000 -0.00339 -0.00339 0.90895 D2 3.05888 0.00009 0.00000 -0.00383 -0.00383 3.05505 D3 -1.23374 0.00010 0.00000 -0.00197 -0.00197 -1.23571 D4 3.09168 0.00010 0.00000 -0.00376 -0.00376 3.08791 D5 -1.04497 0.00005 0.00000 -0.00420 -0.00420 -1.04917 D6 0.94560 0.00006 0.00000 -0.00234 -0.00234 0.94326 D7 -1.04311 0.00009 0.00000 0.00147 0.00148 -1.04164 D8 1.91842 0.00000 0.00000 -0.00133 -0.00133 1.91710 D9 -2.97802 0.00020 0.00000 0.00516 0.00516 -2.97286 D10 -0.01648 0.00012 0.00000 0.00236 0.00236 -0.01412 D11 0.58367 -0.00024 0.00000 0.00396 0.00397 0.58764 D12 -2.73798 -0.00032 0.00000 0.00116 0.00116 -2.73682 D13 -0.00687 0.00003 0.00000 0.00685 0.00685 -0.00002 D14 1.77217 -0.00012 0.00000 0.00542 0.00542 1.77759 D15 0.45017 -0.00001 0.00000 0.00585 0.00584 0.45601 D16 -1.78801 0.00009 0.00000 0.00069 0.00069 -1.78732 D17 -1.79277 0.00021 0.00000 0.00947 0.00947 -1.78329 D18 -0.01373 0.00006 0.00000 0.00804 0.00804 -0.00569 D19 -1.33573 0.00017 0.00000 0.00847 0.00846 -1.32727 D20 2.70928 0.00026 0.00000 0.00331 0.00331 2.71259 D21 1.78675 -0.00006 0.00000 0.00433 0.00433 1.79108 D22 -2.71740 -0.00021 0.00000 0.00290 0.00290 -2.71450 D23 2.24379 -0.00010 0.00000 0.00333 0.00332 2.24710 D24 0.00561 0.00000 0.00000 -0.00183 -0.00183 0.00378 D25 -0.46341 0.00008 0.00000 0.00624 0.00625 -0.45716 D26 1.31563 -0.00007 0.00000 0.00482 0.00481 1.32045 D27 -0.00637 0.00004 0.00000 0.00524 0.00523 -0.00114 D28 -2.24455 0.00014 0.00000 0.00009 0.00009 -2.24446 D29 -0.90032 -0.00007 0.00000 -0.00852 -0.00853 -0.90884 D30 -3.07990 -0.00008 0.00000 -0.00777 -0.00777 -3.08767 D31 -3.04687 -0.00004 0.00000 -0.00758 -0.00758 -3.05445 D32 1.05673 -0.00004 0.00000 -0.00683 -0.00682 1.04991 D33 1.24362 -0.00004 0.00000 -0.00796 -0.00797 1.23566 D34 -0.93596 -0.00005 0.00000 -0.00721 -0.00721 -0.94317 D35 1.03650 0.00000 0.00000 0.00307 0.00308 1.03958 D36 -1.92619 0.00004 0.00000 0.00624 0.00625 -1.91994 D37 -0.57617 0.00016 0.00000 -0.00725 -0.00725 -0.58342 D38 2.74432 0.00019 0.00000 -0.00408 -0.00408 2.74024 D39 2.96859 -0.00003 0.00000 -0.00099 -0.00099 2.96760 D40 0.00590 0.00001 0.00000 0.00218 0.00218 0.00808 D41 2.12816 0.00002 0.00000 0.01139 0.01139 2.13955 D42 -0.39224 0.00002 0.00000 -0.00312 -0.00312 -0.39536 D43 -1.38859 0.00018 0.00000 0.00565 0.00565 -1.38294 D44 -0.00372 -0.00002 0.00000 0.00204 0.00205 -0.00166 D45 -2.96849 0.00007 0.00000 0.00486 0.00487 -2.96362 D46 2.96227 -0.00006 0.00000 -0.00116 -0.00116 2.96111 D47 -0.00250 0.00003 0.00000 0.00165 0.00166 -0.00084 Item Value Threshold Converged? Maximum Force 0.001185 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.020707 0.001800 NO RMS Displacement 0.004509 0.001200 NO Predicted change in Energy= 5.391326D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154480 -1.450323 0.512504 2 6 0 1.548862 -0.448047 -0.227557 3 6 0 1.325524 0.915304 -0.237756 4 6 0 -0.619024 1.331242 0.495142 5 6 0 -1.358845 0.488926 -0.308232 6 6 0 -1.127343 -0.903327 -0.299125 7 1 0 0.133905 -2.488462 0.412724 8 1 0 2.149560 -0.906972 0.547974 9 1 0 1.741369 1.553547 0.531509 10 1 0 -0.262166 1.021615 1.472454 11 1 0 -2.009728 0.899884 -1.079547 12 1 0 -1.609031 -1.512897 -1.063068 13 1 0 -0.677216 2.405228 0.379514 14 1 0 1.088219 1.429678 -1.160973 15 1 0 1.493394 -1.023180 -1.144192 16 1 0 0.079090 -1.030474 1.486164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.110361 0.000000 3 C 2.889549 1.381561 0.000000 4 C 2.820142 2.896186 2.119295 0.000000 5 C 2.425858 3.056009 2.718934 1.379217 0.000000 6 C 1.380003 2.715598 3.054135 2.425396 1.411398 7 H 1.082061 2.564245 3.664519 3.894076 3.407774 8 H 2.367506 1.083004 2.148743 3.560540 3.871759 9 H 3.552160 2.149330 1.082613 2.371118 3.383771 10 H 2.653974 2.886134 2.335997 1.085521 2.158080 11 H 3.391172 3.899535 3.439878 2.144708 1.089708 12 H 2.145242 3.435735 3.897296 3.390761 2.153989 13 H 3.893098 3.669488 2.571355 1.081759 2.147050 14 H 3.555170 2.146931 1.083154 2.380564 2.756864 15 H 2.375412 1.083547 2.146515 3.562728 3.334750 16 H 1.085744 2.331585 2.882976 2.654654 2.756101 6 7 8 9 10 6 C 0.000000 7 H 2.147121 0.000000 8 H 3.384624 2.565593 0.000000 9 H 3.867259 4.351538 2.494202 0.000000 10 H 2.755436 3.687891 3.223434 2.276506 0.000000 11 H 2.153888 4.278192 4.818011 4.134430 3.095401 12 H 1.089592 2.483449 4.133958 4.813620 3.829710 13 H 3.407301 4.960567 4.357718 2.568661 1.811400 14 H 3.330827 4.328863 3.083322 1.818362 2.987472 15 H 2.756222 2.533624 1.818650 3.083665 3.756330 16 H 2.158448 1.811355 2.276466 3.217407 2.080316 11 12 13 14 15 11 H 0.000000 12 H 2.445883 0.000000 13 H 2.484051 4.277971 0.000000 14 H 3.143977 3.992931 2.538022 0.000000 15 H 3.996776 3.141886 4.334422 2.486154 0.000000 16 H 3.830446 3.095330 3.687916 3.752069 2.986483 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 0.347209 1.416118 0.509754 2 6 0 -1.470115 0.661593 -0.252903 3 6 0 -1.442561 -0.719692 -0.254793 4 6 0 0.412166 -1.403276 0.509482 5 6 0 1.275898 -0.679132 -0.285389 6 6 0 1.244385 0.731915 -0.284820 7 1 0 0.210705 2.484096 0.401835 8 1 0 -2.010916 1.205578 0.511631 9 1 0 -1.956149 -1.288023 0.510241 10 1 0 0.088521 -1.040537 1.480065 11 1 0 1.873122 -1.182737 -1.045105 12 1 0 1.818991 1.262546 -1.043416 13 1 0 0.318922 -2.475290 0.398598 14 1 0 -1.267124 -1.267820 -1.172399 15 1 0 -1.319999 1.217771 -1.170621 16 1 0 0.042031 1.039259 1.481188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3998861 3.8653293 2.4554795 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0453024225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 1\Reactants min 1 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.000488 0.000526 0.012262 Ang= 1.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112862114220 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 1.0054 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 -0.000173067 -0.000091383 0.000080753 2 6 0.000226479 -0.000114097 -0.000108757 3 6 -0.000130091 0.000145924 0.000097214 4 6 0.000290849 0.000163972 0.000092288 5 6 -0.000105841 -0.000384987 -0.000192595 6 6 0.000014003 0.000190190 0.000023497 7 1 -0.000001581 0.000019375 0.000001744 8 1 -0.000073883 -0.000000450 0.000017841 9 1 0.000038221 -0.000009530 0.000037223 10 1 0.000068557 0.000028540 -0.000042657 11 1 0.000007126 -0.000009919 -0.000009477 12 1 0.000008174 0.000005631 -0.000008461 13 1 -0.000095947 0.000043159 0.000051872 14 1 -0.000073195 -0.000000176 -0.000018018 15 1 -0.000031000 0.000009665 0.000028647 16 1 0.000031196 0.000004084 -0.000051114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384987 RMS 0.000108380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298030 RMS 0.000046101 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08640 0.00153 0.00565 0.00801 0.00889 Eigenvalues --- 0.01158 0.01370 0.01489 0.01623 0.01902 Eigenvalues --- 0.02071 0.02266 0.02580 0.02690 0.03228 Eigenvalues --- 0.03339 0.04022 0.04805 0.05006 0.05504 Eigenvalues --- 0.05946 0.06218 0.06785 0.08081 0.09344 Eigenvalues --- 0.10746 0.10991 0.12091 0.21788 0.22675 Eigenvalues --- 0.24465 0.26075 0.26407 0.27115 0.27255 Eigenvalues --- 0.27338 0.27680 0.27895 0.39896 0.61400 Eigenvalues --- 0.62840 0.69366 Eigenvectors required to have negative eigenvalues: R1 R9 D11 D12 D37 1 -0.54708 -0.51342 0.22248 0.19804 -0.19256 A34 D38 D22 D20 R16 1 -0.16871 -0.16860 0.15507 -0.15006 -0.14227 RFO step: Lambda0=7.387039688D-09 Lambda=-3.92907189D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00267473 RMS(Int)= 0.00000575 Iteration 2 RMS(Cart)= 0.00000517 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98800 0.00008 0.00000 0.00787 0.00787 3.99587 R2 2.60783 -0.00002 0.00000 -0.00028 -0.00028 2.60755 R3 2.04480 -0.00002 0.00000 -0.00024 -0.00024 2.04456 R4 2.05176 -0.00002 0.00000 -0.00039 -0.00038 2.05138 R5 2.61077 0.00016 0.00000 0.00037 0.00037 2.61114 R6 2.04658 -0.00003 0.00000 -0.00040 -0.00040 2.04618 R7 2.04761 -0.00003 0.00000 -0.00042 -0.00042 2.04719 R8 4.40606 0.00000 0.00000 0.00129 0.00129 4.40735 R9 4.00489 -0.00008 0.00000 -0.00885 -0.00886 3.99603 R10 2.04584 0.00005 0.00000 0.00031 0.00031 2.04615 R11 4.41439 -0.00004 0.00000 -0.00728 -0.00728 4.40711 R12 2.04686 0.00003 0.00000 0.00030 0.00030 2.04716 R13 2.60634 0.00030 0.00000 0.00098 0.00098 2.60732 R14 2.05134 -0.00001 0.00000 0.00000 0.00000 2.05134 R15 2.04423 0.00004 0.00000 0.00031 0.00031 2.04454 R16 2.66716 -0.00018 0.00000 -0.00071 -0.00071 2.66645 R17 2.05925 0.00000 0.00000 -0.00006 -0.00006 2.05919 R18 2.05903 0.00000 0.00000 0.00016 0.00016 2.05919 R19 4.30197 -0.00003 0.00000 -0.00203 -0.00202 4.29995 A1 1.74620 -0.00002 0.00000 -0.00159 -0.00159 1.74461 A2 1.78053 0.00001 0.00000 0.00093 0.00093 1.78147 A3 2.11056 -0.00001 0.00000 0.00038 0.00038 2.11094 A4 2.12446 0.00003 0.00000 0.00068 0.00068 2.12514 A5 1.97834 -0.00001 0.00000 0.00038 0.00037 1.97871 A6 1.91854 -0.00001 0.00000 -0.00017 -0.00017 1.91837 A7 1.56611 0.00000 0.00000 -0.00146 -0.00146 1.56465 A8 1.57405 -0.00001 0.00000 -0.00312 -0.00312 1.57094 A9 2.10961 0.00000 0.00000 0.00033 0.00033 2.10994 A10 2.10513 0.00001 0.00000 0.00061 0.00061 2.10574 A11 1.72139 0.00000 0.00000 0.00188 0.00187 1.72327 A12 1.99244 0.00000 0.00000 0.00102 0.00101 1.99345 A13 1.28436 -0.00001 0.00000 -0.00305 -0.00305 1.28131 A14 2.04533 -0.00002 0.00000 -0.00384 -0.00384 2.04148 A15 1.91713 -0.00001 0.00000 0.00042 0.00041 1.91754 A16 2.11114 0.00001 0.00000 -0.00073 -0.00073 2.11041 A17 1.72073 0.00001 0.00000 -0.00155 -0.00156 1.71918 A18 2.10637 -0.00002 0.00000 -0.00084 -0.00084 2.10553 A19 1.56180 0.00002 0.00000 0.00138 0.00138 1.56319 A20 1.57133 -0.00001 0.00000 0.00191 0.00192 1.57325 A21 1.99307 0.00002 0.00000 0.00013 0.00012 1.99319 A22 2.04147 -0.00001 0.00000 0.00317 0.00317 2.04464 A23 1.74252 -0.00003 0.00000 0.00110 0.00110 1.74362 A24 1.77956 0.00004 0.00000 0.00242 0.00243 1.78198 A25 2.12535 0.00000 0.00000 0.00013 0.00013 2.12548 A26 2.11205 0.00001 0.00000 -0.00085 -0.00085 2.11120 A27 1.97915 -0.00003 0.00000 -0.00076 -0.00076 1.97839 A28 2.10679 0.00001 0.00000 0.00002 0.00003 2.10681 A29 2.09714 0.00000 0.00000 -0.00032 -0.00032 2.09682 A30 2.06525 -0.00001 0.00000 0.00026 0.00026 2.06551 A31 2.10647 0.00005 0.00000 0.00055 0.00055 2.10703 A32 2.09701 -0.00002 0.00000 -0.00031 -0.00031 2.09670 A33 2.06556 -0.00003 0.00000 -0.00012 -0.00013 2.06543 A34 1.42078 0.00001 0.00000 -0.00175 -0.00175 1.41904 D1 0.90895 0.00002 0.00000 -0.00447 -0.00447 0.90448 D2 3.05505 0.00001 0.00000 -0.00478 -0.00478 3.05027 D3 -1.23571 0.00002 0.00000 -0.00375 -0.00375 -1.23945 D4 3.08791 0.00000 0.00000 -0.00433 -0.00433 3.08358 D5 -1.04917 0.00000 0.00000 -0.00464 -0.00464 -1.05381 D6 0.94326 0.00000 0.00000 -0.00361 -0.00361 0.93965 D7 -1.04164 0.00000 0.00000 0.00118 0.00119 -1.04045 D8 1.91710 0.00001 0.00000 0.00192 0.00192 1.91901 D9 -2.97286 0.00000 0.00000 0.00100 0.00100 -2.97185 D10 -0.01412 0.00002 0.00000 0.00173 0.00173 -0.01239 D11 0.58764 -0.00005 0.00000 -0.00322 -0.00322 0.58442 D12 -2.73682 -0.00004 0.00000 -0.00249 -0.00249 -2.73931 D13 -0.00002 0.00000 0.00000 0.00491 0.00491 0.00489 D14 1.77759 0.00002 0.00000 0.00659 0.00658 1.78417 D15 0.45601 0.00001 0.00000 0.00494 0.00494 0.46095 D16 -1.78732 0.00003 0.00000 0.00262 0.00262 -1.78470 D17 -1.78329 0.00001 0.00000 0.00671 0.00671 -1.77658 D18 -0.00569 0.00003 0.00000 0.00839 0.00839 0.00270 D19 -1.32727 0.00003 0.00000 0.00674 0.00674 -1.32053 D20 2.71259 0.00004 0.00000 0.00442 0.00442 2.71702 D21 1.79108 -0.00002 0.00000 0.00115 0.00115 1.79223 D22 -2.71450 0.00000 0.00000 0.00283 0.00282 -2.71167 D23 2.24710 -0.00001 0.00000 0.00118 0.00118 2.24828 D24 0.00378 0.00001 0.00000 -0.00114 -0.00114 0.00264 D25 -0.45716 0.00000 0.00000 0.00424 0.00425 -0.45291 D26 1.32045 0.00002 0.00000 0.00592 0.00592 1.32637 D27 -0.00114 0.00002 0.00000 0.00427 0.00428 0.00314 D28 -2.24446 0.00003 0.00000 0.00195 0.00196 -2.24250 D29 -0.90884 0.00005 0.00000 -0.00395 -0.00395 -0.91279 D30 -3.08767 0.00003 0.00000 -0.00432 -0.00432 -3.09198 D31 -3.05445 0.00003 0.00000 -0.00383 -0.00383 -3.05828 D32 1.04991 0.00002 0.00000 -0.00420 -0.00420 1.04571 D33 1.23566 0.00002 0.00000 -0.00394 -0.00394 1.23172 D34 -0.94317 0.00000 0.00000 -0.00431 -0.00431 -0.94748 D35 1.03958 0.00003 0.00000 0.00093 0.00093 1.04051 D36 -1.91994 0.00001 0.00000 0.00112 0.00112 -1.91882 D37 -0.58342 0.00003 0.00000 -0.00015 -0.00015 -0.58357 D38 2.74024 0.00001 0.00000 0.00004 0.00004 2.74028 D39 2.96760 0.00007 0.00000 0.00436 0.00436 2.97196 D40 0.00808 0.00005 0.00000 0.00455 0.00455 0.01263 D41 2.13955 -0.00002 0.00000 0.00299 0.00299 2.14254 D42 -0.39536 0.00000 0.00000 -0.00150 -0.00149 -0.39685 D43 -1.38294 -0.00005 0.00000 -0.00125 -0.00125 -1.38419 D44 -0.00166 0.00000 0.00000 0.00297 0.00297 0.00130 D45 -2.96362 -0.00001 0.00000 0.00227 0.00227 -2.96135 D46 2.96111 0.00003 0.00000 0.00272 0.00272 2.96383 D47 -0.00084 0.00001 0.00000 0.00202 0.00202 0.00118 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.008777 0.001800 NO RMS Displacement 0.002675 0.001200 NO Predicted change in Energy=-1.960925D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156768 -1.452703 0.512312 2 6 0 1.550020 -0.446216 -0.225980 3 6 0 1.323703 0.916817 -0.238989 4 6 0 -0.615837 1.330278 0.495045 5 6 0 -1.357835 0.488690 -0.307971 6 6 0 -1.127650 -0.903407 -0.299883 7 1 0 0.131302 -2.490673 0.411242 8 1 0 2.147957 -0.903045 0.552619 9 1 0 1.741378 1.557457 0.527520 10 1 0 -0.257915 1.020043 1.471776 11 1 0 -2.009204 0.900897 -1.078166 12 1 0 -1.609364 -1.511819 -1.064853 13 1 0 -0.676882 2.404544 0.381984 14 1 0 1.085555 1.428102 -1.163886 15 1 0 1.495166 -1.023913 -1.140778 16 1 0 0.078464 -1.033311 1.485543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114525 0.000000 3 C 2.893245 1.381755 0.000000 4 C 2.820642 2.892532 2.114609 0.000000 5 C 2.425785 3.055551 2.716376 1.379734 0.000000 6 C 1.379855 2.717426 3.053859 2.425533 1.411022 7 H 1.081935 2.568778 3.668189 3.894215 3.407551 8 H 2.369706 1.082792 2.148938 3.553815 3.868865 9 H 3.558687 2.149205 1.082778 2.368360 3.383110 10 H 2.654293 2.881131 2.332142 1.085521 2.158624 11 H 3.391249 3.899872 3.436966 2.144955 1.089677 12 H 2.144990 3.438157 3.896563 3.390854 2.153641 13 H 3.894336 3.668180 2.569295 1.081923 2.147145 14 H 3.556971 2.146733 1.083311 2.378310 2.754132 15 H 2.376017 1.083327 2.146871 3.560121 3.334839 16 H 1.085541 2.332267 2.885763 2.655126 2.756108 6 7 8 9 10 6 C 0.000000 7 H 2.147109 0.000000 8 H 3.384725 2.570496 0.000000 9 H 3.869337 4.358122 2.493994 0.000000 10 H 2.755879 3.688001 3.214240 2.275436 0.000000 11 H 2.153688 4.278183 4.816186 4.132332 3.095708 12 H 1.089675 2.483331 4.135732 4.814933 3.830303 13 H 3.407444 4.961569 4.353042 2.566461 1.811084 14 H 3.328770 4.329945 3.083720 1.818706 2.986325 15 H 2.756953 2.533827 1.818884 3.083392 3.751864 16 H 2.158548 1.811303 2.273789 3.224154 2.080770 11 12 13 14 15 11 H 0.000000 12 H 2.445659 0.000000 13 H 2.483560 4.277938 0.000000 14 H 3.140513 3.989428 2.539554 0.000000 15 H 3.998677 3.143553 4.334849 2.486100 0.000000 16 H 3.830420 3.095521 3.688799 3.753966 2.984074 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 0.377363 1.411361 0.508757 2 6 0 -1.458219 0.688312 -0.252199 3 6 0 -1.454588 -0.693432 -0.255880 4 6 0 0.381664 -1.409278 0.510484 5 6 0 1.261620 -0.703749 -0.284231 6 6 0 1.258934 0.707269 -0.285653 7 1 0 0.262058 2.481496 0.398768 8 1 0 -1.986188 1.240790 0.514910 9 1 0 -1.981543 -1.253185 0.506617 10 1 0 0.063932 -1.038843 1.480114 11 1 0 1.849387 -1.220749 -1.042280 12 1 0 1.843860 1.224902 -1.045463 13 1 0 0.270286 -2.480065 0.402932 14 1 0 -1.288255 -1.242622 -1.174731 15 1 0 -1.297232 1.243453 -1.168441 16 1 0 0.063046 1.041927 1.479903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992484 3.8664743 2.4556420 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0484983048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 1\Reactants min 1 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.000395 0.000110 0.009755 Ang= 1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112860639407 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 1.0054 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 -0.000041761 0.000046653 -0.000027381 2 6 -0.000022408 -0.000045462 -0.000021259 3 6 -0.000025892 0.000041905 0.000017230 4 6 0.000060811 0.000035804 0.000015209 5 6 -0.000017428 0.000005053 -0.000032742 6 6 0.000042116 -0.000084807 0.000029312 7 1 0.000012096 0.000009925 0.000004074 8 1 0.000026257 -0.000006735 -0.000016656 9 1 0.000008310 -0.000006412 0.000013335 10 1 -0.000039926 -0.000010756 0.000038700 11 1 -0.000002029 -0.000000130 -0.000000534 12 1 -0.000010094 -0.000002503 0.000005697 13 1 0.000006336 -0.000000847 -0.000020202 14 1 0.000009190 0.000020830 -0.000011541 15 1 0.000004810 -0.000002044 -0.000004392 16 1 -0.000010388 -0.000000475 0.000011149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084807 RMS 0.000026278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054358 RMS 0.000012745 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08539 0.00252 0.00561 0.00785 0.00858 Eigenvalues --- 0.01157 0.01369 0.01491 0.01621 0.01899 Eigenvalues --- 0.02068 0.02290 0.02582 0.02679 0.03242 Eigenvalues --- 0.03338 0.04029 0.04803 0.05005 0.05505 Eigenvalues --- 0.05945 0.06207 0.06777 0.08082 0.09357 Eigenvalues --- 0.10751 0.10991 0.12092 0.21788 0.22676 Eigenvalues --- 0.24464 0.26075 0.26409 0.27115 0.27255 Eigenvalues --- 0.27338 0.27680 0.27895 0.40028 0.61394 Eigenvalues --- 0.62842 0.69371 Eigenvectors required to have negative eigenvalues: R1 R9 D11 D12 D37 1 0.54549 0.51581 -0.22395 -0.19687 0.19423 A34 D38 D22 D20 R16 1 0.17005 0.16726 -0.15543 0.14848 0.13793 RFO step: Lambda0=9.366323814D-09 Lambda=-6.07457116D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00127879 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99587 0.00000 0.00000 -0.00020 -0.00020 3.99567 R2 2.60755 -0.00005 0.00000 -0.00008 -0.00008 2.60747 R3 2.04456 -0.00001 0.00000 0.00000 0.00000 2.04456 R4 2.05138 0.00000 0.00000 0.00004 0.00004 2.05142 R5 2.61114 0.00004 0.00000 0.00000 0.00000 2.61113 R6 2.04618 0.00001 0.00000 0.00004 0.00004 2.04622 R7 2.04719 0.00000 0.00000 0.00004 0.00004 2.04723 R8 4.40735 0.00001 0.00000 0.00073 0.00073 4.40808 R9 3.99603 -0.00003 0.00000 0.00068 0.00068 3.99672 R10 2.04615 0.00001 0.00000 -0.00001 -0.00001 2.04615 R11 4.40711 0.00002 0.00000 0.00216 0.00216 4.40927 R12 2.04716 0.00002 0.00000 0.00000 0.00000 2.04716 R13 2.60732 0.00005 0.00000 -0.00001 -0.00001 2.60731 R14 2.05134 0.00001 0.00000 0.00007 0.00007 2.05141 R15 2.04454 0.00000 0.00000 -0.00004 -0.00004 2.04450 R16 2.66645 0.00004 0.00000 0.00018 0.00018 2.66662 R17 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R18 2.05919 0.00000 0.00000 -0.00003 -0.00003 2.05916 R19 4.29995 0.00001 0.00000 0.00186 0.00186 4.30181 A1 1.74461 0.00001 0.00000 -0.00021 -0.00021 1.74440 A2 1.78147 -0.00001 0.00000 -0.00014 -0.00014 1.78133 A3 2.11094 -0.00001 0.00000 0.00010 0.00010 2.11105 A4 2.12514 0.00000 0.00000 -0.00008 -0.00008 2.12505 A5 1.97871 0.00000 0.00000 -0.00007 -0.00007 1.97865 A6 1.91837 -0.00001 0.00000 -0.00024 -0.00024 1.91813 A7 1.56465 0.00001 0.00000 -0.00039 -0.00039 1.56426 A8 1.57094 0.00000 0.00000 0.00081 0.00081 1.57174 A9 2.10994 -0.00001 0.00000 0.00011 0.00011 2.11004 A10 2.10574 0.00001 0.00000 -0.00002 -0.00002 2.10572 A11 1.72327 -0.00001 0.00000 -0.00126 -0.00126 1.72201 A12 1.99345 -0.00001 0.00000 -0.00016 -0.00016 1.99329 A13 1.28131 0.00001 0.00000 0.00064 0.00064 1.28195 A14 2.04148 0.00001 0.00000 0.00101 0.00101 2.04249 A15 1.91754 0.00000 0.00000 0.00008 0.00008 1.91762 A16 2.11041 -0.00001 0.00000 -0.00012 -0.00012 2.11029 A17 1.71918 0.00000 0.00000 0.00097 0.00097 1.72015 A18 2.10553 0.00000 0.00000 0.00019 0.00019 2.10572 A19 1.56319 0.00000 0.00000 0.00060 0.00060 1.56378 A20 1.57325 0.00000 0.00000 -0.00091 -0.00091 1.57234 A21 1.99319 0.00000 0.00000 0.00002 0.00002 1.99321 A22 2.04464 0.00000 0.00000 -0.00131 -0.00131 2.04333 A23 1.74362 -0.00001 0.00000 -0.00003 -0.00003 1.74359 A24 1.78198 -0.00001 0.00000 -0.00090 -0.00090 1.78109 A25 2.12548 -0.00001 0.00000 -0.00022 -0.00022 2.12526 A26 2.11120 0.00001 0.00000 0.00007 0.00007 2.11127 A27 1.97839 0.00000 0.00000 0.00020 0.00020 1.97859 A28 2.10681 -0.00001 0.00000 -0.00002 -0.00002 2.10679 A29 2.09682 0.00001 0.00000 0.00007 0.00007 2.09689 A30 2.06551 0.00000 0.00000 -0.00005 -0.00005 2.06546 A31 2.10703 0.00000 0.00000 -0.00025 -0.00025 2.10678 A32 2.09670 0.00000 0.00000 0.00017 0.00017 2.09687 A33 2.06543 0.00000 0.00000 0.00007 0.00007 2.06551 A34 1.41904 -0.00002 0.00000 0.00001 0.00001 1.41904 D1 0.90448 0.00002 0.00000 0.00258 0.00258 0.90705 D2 3.05027 0.00002 0.00000 0.00247 0.00247 3.05275 D3 -1.23945 0.00001 0.00000 0.00231 0.00231 -1.23714 D4 3.08358 0.00002 0.00000 0.00256 0.00256 3.08614 D5 -1.05381 0.00001 0.00000 0.00246 0.00246 -1.05135 D6 0.93965 0.00000 0.00000 0.00229 0.00229 0.94194 D7 -1.04045 0.00000 0.00000 -0.00008 -0.00008 -1.04053 D8 1.91901 0.00000 0.00000 -0.00012 -0.00012 1.91889 D9 -2.97185 0.00001 0.00000 0.00019 0.00019 -2.97167 D10 -0.01239 0.00001 0.00000 0.00015 0.00015 -0.01224 D11 0.58442 0.00001 0.00000 0.00034 0.00034 0.58476 D12 -2.73931 0.00001 0.00000 0.00030 0.00030 -2.73901 D13 0.00489 0.00000 0.00000 -0.00274 -0.00274 0.00216 D14 1.78417 -0.00001 0.00000 -0.00199 -0.00199 1.78219 D15 0.46095 0.00000 0.00000 -0.00251 -0.00251 0.45843 D16 -1.78470 -0.00001 0.00000 -0.00174 -0.00174 -1.78643 D17 -1.77658 -0.00001 0.00000 -0.00214 -0.00213 -1.77871 D18 0.00270 -0.00001 0.00000 -0.00138 -0.00138 0.00132 D19 -1.32053 0.00000 0.00000 -0.00191 -0.00191 -1.32244 D20 2.71702 -0.00001 0.00000 -0.00114 -0.00114 2.71588 D21 1.79223 0.00000 0.00000 -0.00189 -0.00189 1.79034 D22 -2.71167 0.00000 0.00000 -0.00114 -0.00114 -2.71282 D23 2.24828 0.00000 0.00000 -0.00167 -0.00167 2.24661 D24 0.00264 0.00000 0.00000 -0.00089 -0.00089 0.00175 D25 -0.45291 0.00000 0.00000 -0.00211 -0.00211 -0.45503 D26 1.32637 0.00000 0.00000 -0.00136 -0.00136 1.32500 D27 0.00314 0.00000 0.00000 -0.00189 -0.00189 0.00125 D28 -2.24250 0.00000 0.00000 -0.00111 -0.00111 -2.24362 D29 -0.91279 0.00001 0.00000 0.00202 0.00203 -0.91076 D30 -3.09198 0.00001 0.00000 0.00229 0.00229 -3.08970 D31 -3.05828 0.00002 0.00000 0.00188 0.00188 -3.05640 D32 1.04571 0.00001 0.00000 0.00214 0.00214 1.04785 D33 1.23172 0.00001 0.00000 0.00186 0.00186 1.23357 D34 -0.94748 0.00001 0.00000 0.00212 0.00212 -0.94536 D35 1.04051 0.00001 0.00000 0.00048 0.00048 1.04099 D36 -1.91882 0.00001 0.00000 0.00049 0.00049 -1.91833 D37 -0.58357 -0.00001 0.00000 -0.00043 -0.00043 -0.58401 D38 2.74028 -0.00001 0.00000 -0.00042 -0.00042 2.73986 D39 2.97196 0.00000 0.00000 -0.00062 -0.00062 2.97134 D40 0.01263 -0.00001 0.00000 -0.00061 -0.00061 0.01202 D41 2.14254 0.00001 0.00000 -0.00028 -0.00029 2.14225 D42 -0.39685 0.00000 0.00000 0.00074 0.00074 -0.39611 D43 -1.38419 0.00000 0.00000 -0.00013 -0.00013 -1.38431 D44 0.00130 -0.00001 0.00000 -0.00124 -0.00124 0.00006 D45 -2.96135 -0.00001 0.00000 -0.00121 -0.00121 -2.96257 D46 2.96383 -0.00001 0.00000 -0.00124 -0.00124 2.96259 D47 0.00118 0.00000 0.00000 -0.00121 -0.00121 -0.00004 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004629 0.001800 NO RMS Displacement 0.001279 0.001200 NO Predicted change in Energy=-2.990426D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156508 -1.452280 0.512937 2 6 0 1.549689 -0.446320 -0.227134 3 6 0 1.324074 0.916844 -0.238144 4 6 0 -0.616277 1.330322 0.494778 5 6 0 -1.357660 0.488425 -0.308470 6 6 0 -1.127631 -0.903786 -0.299439 7 1 0 0.131790 -2.490266 0.412681 8 1 0 2.148263 -0.904570 0.550169 9 1 0 1.741951 1.556011 0.529479 10 1 0 -0.259701 1.020453 1.472160 11 1 0 -2.008289 0.900253 -1.079484 12 1 0 -1.609606 -1.512747 -1.063783 13 1 0 -0.676594 2.404509 0.380786 14 1 0 1.086166 1.429782 -1.162189 15 1 0 1.493711 -1.022771 -1.142673 16 1 0 0.078712 -1.032115 1.485861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114420 0.000000 3 C 2.892921 1.381752 0.000000 4 C 2.820388 2.892927 2.114971 0.000000 5 C 2.425658 3.055004 2.716650 1.379727 0.000000 6 C 1.379812 2.717084 3.054391 2.425592 1.411115 7 H 1.081934 2.568563 3.667902 3.893999 3.407509 8 H 2.369249 1.082813 2.149016 3.555346 3.869004 9 H 3.557279 2.149130 1.082775 2.369257 3.383709 10 H 2.654273 2.883213 2.333285 1.085561 2.158521 11 H 3.391063 3.898586 3.436971 2.144984 1.089671 12 H 2.145040 3.437789 3.897572 3.390996 2.153756 13 H 3.893941 3.667852 2.568832 1.081902 2.147162 14 H 3.557607 2.146844 1.083312 2.377760 2.754501 15 H 2.376709 1.083346 2.146871 3.559542 3.333156 16 H 1.085563 2.332655 2.884711 2.654499 2.755872 6 7 8 9 10 6 C 0.000000 7 H 2.147131 0.000000 8 H 3.384275 2.568949 0.000000 9 H 3.869393 4.356445 2.493987 0.000000 10 H 2.755823 3.687940 3.217774 2.276418 0.000000 11 H 2.153737 4.278096 4.815608 4.133169 3.095625 12 H 1.089659 2.483535 4.134767 4.815464 3.830190 13 H 3.407485 4.961181 4.354137 2.567376 1.811218 14 H 3.330281 4.331030 3.083734 1.818716 2.986420 15 H 2.756199 2.535250 1.818825 3.083477 3.753208 16 H 2.158478 1.811280 2.274824 3.221711 2.080323 11 12 13 14 15 11 H 0.000000 12 H 2.445764 0.000000 13 H 2.483664 4.278106 0.000000 14 H 3.140525 3.991910 2.537359 0.000000 15 H 3.995750 3.142750 4.333290 2.486260 0.000000 16 H 3.830224 3.095499 3.688098 3.753408 2.985213 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 0.377803 1.410775 0.509324 2 6 0 -1.457539 0.689061 -0.253184 3 6 0 -1.455350 -0.692688 -0.254865 4 6 0 0.381443 -1.409611 0.510193 5 6 0 1.261111 -0.704132 -0.284873 6 6 0 1.259295 0.706982 -0.285363 7 1 0 0.262792 2.481025 0.400149 8 1 0 -1.985518 1.243308 0.512670 9 1 0 -1.982477 -1.250674 0.508804 10 1 0 0.065270 -1.039581 1.480531 11 1 0 1.847872 -1.220947 -1.043817 12 1 0 1.844732 1.224816 -1.044618 13 1 0 0.268820 -2.480153 0.401722 14 1 0 -1.289919 -1.243557 -1.172875 15 1 0 -1.295458 1.242696 -1.170167 16 1 0 0.063303 1.040742 1.480207 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992580 3.8662612 2.4557712 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0479417060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 1\Reactants min 1 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 -0.000045 0.000233 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112860288713 A.U. after 13 cycles NFock= 12 Conv=0.16D-08 -V/T= 1.0054 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 -0.000034825 -0.000000767 -0.000000313 2 6 -0.000000426 -0.000021506 -0.000007788 3 6 -0.000025982 0.000006373 0.000022249 4 6 0.000053605 0.000024942 0.000001727 5 6 -0.000019422 -0.000038314 -0.000019977 6 6 0.000013987 0.000005987 0.000011449 7 1 0.000003734 0.000004947 0.000001384 8 1 0.000015169 0.000003549 -0.000013169 9 1 -0.000009167 -0.000003243 0.000014584 10 1 0.000002115 0.000000979 -0.000004527 11 1 -0.000003962 -0.000000596 0.000002683 12 1 0.000002505 0.000001744 -0.000003116 13 1 -0.000016788 0.000007112 0.000001236 14 1 0.000014911 0.000007142 -0.000010882 15 1 -0.000005132 0.000000634 0.000004693 16 1 0.000009677 0.000001017 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053605 RMS 0.000014968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035059 RMS 0.000005979 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 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08532 0.00123 0.00611 0.00742 0.00828 Eigenvalues --- 0.01170 0.01371 0.01501 0.01621 0.01903 Eigenvalues --- 0.02064 0.02311 0.02581 0.02686 0.03228 Eigenvalues --- 0.03320 0.04028 0.04807 0.05005 0.05504 Eigenvalues --- 0.05947 0.06220 0.06775 0.08079 0.09367 Eigenvalues --- 0.10751 0.10990 0.12093 0.21787 0.22676 Eigenvalues --- 0.24464 0.26075 0.26409 0.27115 0.27254 Eigenvalues --- 0.27338 0.27680 0.27894 0.40033 0.61383 Eigenvalues --- 0.62837 0.69384 Eigenvectors required to have negative eigenvalues: R1 R9 D11 D12 D37 1 0.54321 0.51856 -0.22366 -0.19629 0.19501 A34 D38 D22 D20 R16 1 0.17100 0.16771 -0.15471 0.14835 0.13717 RFO step: Lambda0=8.863376075D-10 Lambda=-2.60372571D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00124121 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99567 0.00001 0.00000 -0.00037 -0.00037 3.99530 R2 2.60747 -0.00001 0.00000 -0.00006 -0.00006 2.60741 R3 2.04456 0.00000 0.00000 0.00001 0.00001 2.04457 R4 2.05142 0.00000 0.00000 0.00004 0.00004 2.05146 R5 2.61113 0.00002 0.00000 -0.00005 -0.00005 2.61108 R6 2.04622 0.00000 0.00000 0.00002 0.00002 2.04624 R7 2.04723 0.00000 0.00000 0.00001 0.00001 2.04724 R8 4.40808 0.00000 0.00000 0.00030 0.00030 4.40838 R9 3.99672 -0.00001 0.00000 0.00046 0.00046 3.99718 R10 2.04615 0.00001 0.00000 0.00002 0.00002 2.04617 R11 4.40927 0.00000 0.00000 -0.00129 -0.00129 4.40798 R12 2.04716 0.00001 0.00000 0.00002 0.00002 2.04718 R13 2.60731 0.00004 0.00000 -0.00005 -0.00005 2.60725 R14 2.05141 0.00000 0.00000 -0.00005 -0.00005 2.05136 R15 2.04450 0.00001 0.00000 0.00002 0.00002 2.04452 R16 2.66662 -0.00001 0.00000 -0.00001 -0.00001 2.66661 R17 2.05918 0.00000 0.00000 0.00002 0.00002 2.05919 R18 2.05916 0.00000 0.00000 0.00002 0.00002 2.05917 R19 4.30181 -0.00001 0.00000 -0.00294 -0.00294 4.29887 A1 1.74440 0.00000 0.00000 -0.00025 -0.00025 1.74415 A2 1.78133 0.00000 0.00000 -0.00015 -0.00015 1.78118 A3 2.11105 0.00000 0.00000 0.00005 0.00005 2.11110 A4 2.12505 0.00001 0.00000 0.00009 0.00009 2.12514 A5 1.97865 0.00000 0.00000 -0.00010 -0.00010 1.97854 A6 1.91813 0.00000 0.00000 -0.00025 -0.00025 1.91788 A7 1.56426 0.00001 0.00000 -0.00019 -0.00019 1.56407 A8 1.57174 0.00000 0.00000 0.00086 0.00086 1.57260 A9 2.11004 0.00000 0.00000 0.00006 0.00006 2.11011 A10 2.10572 0.00000 0.00000 -0.00008 -0.00008 2.10563 A11 1.72201 0.00000 0.00000 -0.00114 -0.00114 1.72087 A12 1.99329 0.00000 0.00000 -0.00015 -0.00015 1.99315 A13 1.28195 0.00000 0.00000 0.00067 0.00067 1.28263 A14 2.04249 0.00000 0.00000 0.00106 0.00106 2.04355 A15 1.91762 0.00000 0.00000 0.00034 0.00034 1.91796 A16 2.11029 0.00000 0.00000 -0.00005 -0.00004 2.11024 A17 1.72015 0.00000 0.00000 0.00134 0.00134 1.72149 A18 2.10572 0.00000 0.00000 0.00004 0.00004 2.10576 A19 1.56378 0.00000 0.00000 0.00016 0.00016 1.56395 A20 1.57234 0.00000 0.00000 -0.00056 -0.00056 1.57178 A21 1.99321 0.00000 0.00000 0.00001 0.00001 1.99323 A22 2.04333 0.00000 0.00000 -0.00072 -0.00072 2.04261 A23 1.74359 0.00000 0.00000 0.00050 0.00050 1.74409 A24 1.78109 0.00001 0.00000 0.00051 0.00051 1.78159 A25 2.12526 -0.00001 0.00000 -0.00002 -0.00002 2.12524 A26 2.11127 0.00000 0.00000 -0.00012 -0.00012 2.11115 A27 1.97859 0.00000 0.00000 0.00008 0.00008 1.97867 A28 2.10679 0.00000 0.00000 0.00009 0.00009 2.10688 A29 2.09689 0.00000 0.00000 -0.00003 -0.00003 2.09686 A30 2.06546 0.00000 0.00000 -0.00004 -0.00004 2.06542 A31 2.10678 0.00001 0.00000 0.00009 0.00009 2.10687 A32 2.09687 0.00000 0.00000 -0.00003 -0.00003 2.09684 A33 2.06551 -0.00001 0.00000 -0.00006 -0.00006 2.06544 A34 1.41904 0.00000 0.00000 0.00172 0.00172 1.42076 D1 0.90705 0.00000 0.00000 0.00237 0.00236 0.90942 D2 3.05275 0.00000 0.00000 0.00230 0.00230 3.05504 D3 -1.23714 0.00000 0.00000 0.00214 0.00214 -1.23500 D4 3.08614 0.00000 0.00000 0.00227 0.00227 3.08841 D5 -1.05135 0.00000 0.00000 0.00221 0.00221 -1.04915 D6 0.94194 0.00000 0.00000 0.00205 0.00205 0.94400 D7 -1.04053 0.00000 0.00000 -0.00052 -0.00052 -1.04105 D8 1.91889 0.00000 0.00000 -0.00057 -0.00057 1.91832 D9 -2.97167 0.00000 0.00000 -0.00018 -0.00018 -2.97184 D10 -0.01224 0.00000 0.00000 -0.00022 -0.00022 -0.01247 D11 0.58476 0.00000 0.00000 -0.00026 -0.00026 0.58450 D12 -2.73901 0.00000 0.00000 -0.00031 -0.00031 -2.73931 D13 0.00216 0.00000 0.00000 -0.00293 -0.00293 -0.00077 D14 1.78219 0.00000 0.00000 -0.00251 -0.00251 1.77968 D15 0.45843 0.00000 0.00000 -0.00224 -0.00224 0.45619 D16 -1.78643 0.00000 0.00000 -0.00248 -0.00248 -1.78891 D17 -1.77871 -0.00001 0.00000 -0.00255 -0.00255 -1.78126 D18 0.00132 -0.00001 0.00000 -0.00213 -0.00213 -0.00081 D19 -1.32244 0.00000 0.00000 -0.00186 -0.00186 -1.32430 D20 2.71588 -0.00001 0.00000 -0.00210 -0.00210 2.71378 D21 1.79034 0.00000 0.00000 -0.00206 -0.00206 1.78828 D22 -2.71282 0.00000 0.00000 -0.00163 -0.00163 -2.71445 D23 2.24661 0.00000 0.00000 -0.00137 -0.00137 2.24525 D24 0.00175 -0.00001 0.00000 -0.00161 -0.00161 0.00014 D25 -0.45503 0.00000 0.00000 -0.00242 -0.00242 -0.45745 D26 1.32500 0.00000 0.00000 -0.00200 -0.00200 1.32300 D27 0.00125 0.00000 0.00000 -0.00174 -0.00174 -0.00049 D28 -2.24362 -0.00001 0.00000 -0.00197 -0.00197 -2.24559 D29 -0.91076 0.00001 0.00000 0.00277 0.00277 -0.90800 D30 -3.08970 0.00001 0.00000 0.00252 0.00252 -3.08717 D31 -3.05640 0.00001 0.00000 0.00267 0.00267 -3.05373 D32 1.04785 0.00000 0.00000 0.00243 0.00243 1.05028 D33 1.23357 0.00001 0.00000 0.00265 0.00265 1.23623 D34 -0.94536 0.00000 0.00000 0.00241 0.00241 -0.94295 D35 1.04099 0.00000 0.00000 -0.00093 -0.00093 1.04005 D36 -1.91833 0.00000 0.00000 -0.00104 -0.00104 -1.91937 D37 -0.58401 0.00000 0.00000 -0.00017 -0.00017 -0.58418 D38 2.73986 0.00000 0.00000 -0.00028 -0.00028 2.73958 D39 2.97134 0.00001 0.00000 0.00000 0.00000 2.97133 D40 0.01202 0.00001 0.00000 -0.00011 -0.00011 0.01191 D41 2.14225 0.00000 0.00000 -0.00058 -0.00058 2.14168 D42 -0.39611 0.00000 0.00000 0.00060 0.00060 -0.39550 D43 -1.38431 -0.00001 0.00000 -0.00077 -0.00077 -1.38509 D44 0.00006 0.00000 0.00000 0.00011 0.00011 0.00017 D45 -2.96257 0.00000 0.00000 0.00015 0.00016 -2.96241 D46 2.96259 0.00000 0.00000 0.00022 0.00022 2.96281 D47 -0.00004 0.00000 0.00000 0.00026 0.00026 0.00023 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004739 0.001800 NO RMS Displacement 0.001241 0.001200 NO Predicted change in Energy=-1.297529D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156282 -1.451955 0.513497 2 6 0 1.549400 -0.446618 -0.228043 3 6 0 1.324534 0.916657 -0.237069 4 6 0 -0.616671 1.330710 0.493968 5 6 0 -1.357886 0.488169 -0.308710 6 6 0 -1.127516 -0.903975 -0.299043 7 1 0 0.132124 -2.489970 0.413799 8 1 0 2.148640 -0.906242 0.547947 9 1 0 1.742085 1.554334 0.531987 10 1 0 -0.260018 1.021522 1.471510 11 1 0 -2.008819 0.899415 -1.079789 12 1 0 -1.609367 -1.513350 -1.063148 13 1 0 -0.677418 2.404815 0.379305 14 1 0 1.087710 1.431243 -1.160486 15 1 0 1.492437 -1.021740 -1.144363 16 1 0 0.079136 -1.031272 1.486172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114222 0.000000 3 C 2.892488 1.381725 0.000000 4 C 2.820561 2.893451 2.115215 0.000000 5 C 2.425687 3.054938 2.717372 1.379698 0.000000 6 C 1.379782 2.716633 3.054684 2.425623 1.411109 7 H 1.081940 2.568253 3.667503 3.894191 3.407559 8 H 2.368893 1.082821 2.149037 3.557220 3.869621 9 H 3.555547 2.149089 1.082787 2.369637 3.384272 10 H 2.654550 2.884078 2.332604 1.085535 2.158462 11 H 3.391076 3.898487 3.438272 2.144948 1.089679 12 H 2.145002 3.437023 3.898092 3.390979 2.153717 13 H 3.894132 3.668550 2.569503 1.081914 2.147075 14 H 3.558450 2.146851 1.083320 2.377444 2.756057 15 H 2.377364 1.083353 2.146802 3.559001 3.332039 16 H 1.085584 2.332816 2.883575 2.654727 2.755963 6 7 8 9 10 6 C 0.000000 7 H 2.147141 0.000000 8 H 3.383872 2.567592 0.000000 9 H 3.868915 4.354577 2.493988 0.000000 10 H 2.755893 3.688238 3.220384 2.274864 0.000000 11 H 2.153712 4.278127 4.816054 4.134733 3.095535 12 H 1.089667 2.483535 4.133621 4.815327 3.830249 13 H 3.407468 4.961398 4.356391 2.569168 1.811252 14 H 3.332050 4.332139 3.083529 1.818742 2.985237 15 H 2.755465 2.536537 1.818751 3.083607 3.753506 16 H 2.158519 1.811241 2.275686 3.218886 2.080673 11 12 13 14 15 11 H 0.000000 12 H 2.445665 0.000000 13 H 2.483508 4.277992 0.000000 14 H 3.142903 3.994287 2.536627 0.000000 15 H 3.994221 3.141570 4.332565 2.486200 0.000000 16 H 3.830308 3.095557 3.688390 3.753132 2.986173 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 0.375047 1.411135 0.509856 2 6 0 -1.458395 0.686748 -0.254140 3 6 0 -1.454596 -0.694972 -0.253824 4 6 0 0.384200 -1.409411 0.509417 5 6 0 1.262588 -0.701755 -0.285080 6 6 0 1.257969 0.709347 -0.284964 7 1 0 0.258072 2.481232 0.401216 8 1 0 -1.987768 1.241547 0.510363 9 1 0 -1.980231 -1.252430 0.511275 10 1 0 0.067178 -1.040571 1.479902 11 1 0 1.850654 -1.217040 -1.044066 12 1 0 1.842463 1.228611 -1.043981 13 1 0 0.273884 -2.480141 0.400297 14 1 0 -1.289534 -1.247018 -1.171202 15 1 0 -1.296485 1.239172 -1.171890 16 1 0 0.060895 1.040092 1.480489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992576 3.8660848 2.4555402 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0465358115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 1\Reactants min 1 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000046 0.000006 -0.000869 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112860218056 A.U. after 11 cycles NFock= 10 Conv=0.24D-08 -V/T= 1.0054 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 0.000002830 -0.000010260 0.000010286 2 6 0.000021278 -0.000025972 0.000002168 3 6 -0.000007508 0.000043846 -0.000014434 4 6 0.000022666 0.000018032 0.000032315 5 6 -0.000009955 -0.000024020 -0.000037585 6 6 -0.000009905 -0.000002784 -0.000001367 7 1 -0.000003193 0.000002362 -0.000002021 8 1 -0.000006443 0.000001754 0.000002175 9 1 -0.000001391 -0.000004244 0.000001151 10 1 -0.000002147 0.000002049 0.000013046 11 1 0.000003009 -0.000000352 -0.000003321 12 1 -0.000002041 -0.000000660 0.000000833 13 1 0.000006980 -0.000000221 0.000000157 14 1 -0.000008657 0.000001743 0.000000717 15 1 -0.000007919 -0.000003494 0.000005040 16 1 0.000002395 0.000002221 -0.000009160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043846 RMS 0.000013098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044403 RMS 0.000006781 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 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08525 0.00157 0.00609 0.00675 0.00823 Eigenvalues --- 0.01169 0.01361 0.01534 0.01621 0.01900 Eigenvalues --- 0.02058 0.02328 0.02564 0.02691 0.03203 Eigenvalues --- 0.03312 0.04028 0.04809 0.05005 0.05503 Eigenvalues --- 0.05948 0.06225 0.06776 0.08074 0.09378 Eigenvalues --- 0.10750 0.10990 0.12094 0.21788 0.22676 Eigenvalues --- 0.24465 0.26076 0.26409 0.27115 0.27254 Eigenvalues --- 0.27337 0.27679 0.27889 0.40040 0.61352 Eigenvalues --- 0.62834 0.69361 Eigenvectors required to have negative eigenvalues: R1 R9 D11 D37 D12 1 0.53975 0.52244 -0.22164 0.19561 -0.19437 A34 D38 D22 D20 R16 1 0.16986 0.16822 -0.15304 0.14956 0.13767 RFO step: Lambda0=1.367978453D-09 Lambda=-8.91678411D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037091 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99530 0.00000 0.00000 0.00102 0.00102 3.99632 R2 2.60741 0.00001 0.00000 -0.00003 -0.00003 2.60738 R3 2.04457 0.00000 0.00000 -0.00004 -0.00004 2.04453 R4 2.05146 0.00000 0.00000 -0.00005 -0.00005 2.05141 R5 2.61108 0.00003 0.00000 0.00007 0.00007 2.61115 R6 2.04624 0.00000 0.00000 -0.00005 -0.00005 2.04619 R7 2.04724 0.00000 0.00000 -0.00005 -0.00005 2.04719 R8 4.40838 0.00000 0.00000 -0.00012 -0.00012 4.40827 R9 3.99718 -0.00002 0.00000 -0.00100 -0.00100 3.99617 R10 2.04617 0.00000 0.00000 0.00001 0.00001 2.04618 R11 4.40798 0.00001 0.00000 0.00057 0.00057 4.40855 R12 2.04718 0.00000 0.00000 0.00002 0.00002 2.04720 R13 2.60725 0.00004 0.00000 0.00014 0.00014 2.60739 R14 2.05136 0.00000 0.00000 0.00005 0.00005 2.05141 R15 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R16 2.66661 0.00000 0.00000 -0.00001 -0.00001 2.66660 R17 2.05919 0.00000 0.00000 -0.00002 -0.00002 2.05918 R18 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R19 4.29887 0.00000 0.00000 0.00106 0.00106 4.29993 A1 1.74415 0.00000 0.00000 -0.00019 -0.00019 1.74396 A2 1.78118 0.00000 0.00000 0.00028 0.00028 1.78146 A3 2.11110 0.00000 0.00000 0.00004 0.00004 2.11114 A4 2.12514 0.00000 0.00000 0.00007 0.00007 2.12521 A5 1.97854 0.00000 0.00000 0.00007 0.00007 1.97862 A6 1.91788 0.00000 0.00000 0.00003 0.00003 1.91791 A7 1.56407 0.00000 0.00000 -0.00012 -0.00012 1.56395 A8 1.57260 -0.00001 0.00000 -0.00053 -0.00053 1.57207 A9 2.11011 0.00000 0.00000 0.00002 0.00002 2.11013 A10 2.10563 0.00000 0.00000 0.00011 0.00011 2.10575 A11 1.72087 0.00000 0.00000 0.00019 0.00019 1.72106 A12 1.99315 0.00000 0.00000 0.00012 0.00012 1.99326 A13 1.28263 0.00000 0.00000 -0.00027 -0.00027 1.28236 A14 2.04355 -0.00001 0.00000 -0.00057 -0.00057 2.04298 A15 1.91796 0.00000 0.00000 -0.00007 -0.00007 1.91789 A16 2.11024 0.00000 0.00000 -0.00013 -0.00013 2.11011 A17 1.72149 0.00000 0.00000 -0.00029 -0.00029 1.72120 A18 2.10576 0.00000 0.00000 -0.00001 -0.00001 2.10575 A19 1.56395 0.00000 0.00000 0.00007 0.00007 1.56402 A20 1.57178 0.00000 0.00000 0.00030 0.00030 1.57208 A21 1.99323 0.00000 0.00000 0.00003 0.00003 1.99326 A22 2.04261 0.00000 0.00000 0.00032 0.00032 2.04293 A23 1.74409 -0.00001 0.00000 -0.00010 -0.00010 1.74399 A24 1.78159 -0.00001 0.00000 -0.00034 -0.00034 1.78125 A25 2.12524 0.00000 0.00000 -0.00003 -0.00003 2.12522 A26 2.11115 0.00000 0.00000 -0.00004 -0.00004 2.11112 A27 1.97867 -0.00001 0.00000 -0.00005 -0.00005 1.97862 A28 2.10688 0.00000 0.00000 -0.00002 -0.00002 2.10686 A29 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09685 A30 2.06542 0.00000 0.00000 0.00003 0.00003 2.06545 A31 2.10687 0.00000 0.00000 -0.00004 -0.00004 2.10683 A32 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A33 2.06544 0.00000 0.00000 0.00002 0.00002 2.06546 A34 1.42076 -0.00001 0.00000 -0.00088 -0.00088 1.41989 D1 0.90942 0.00001 0.00000 -0.00044 -0.00044 0.90898 D2 3.05504 0.00000 0.00000 -0.00046 -0.00046 3.05458 D3 -1.23500 0.00000 0.00000 -0.00034 -0.00034 -1.23534 D4 3.08841 0.00000 0.00000 -0.00037 -0.00037 3.08804 D5 -1.04915 0.00000 0.00000 -0.00039 -0.00039 -1.04954 D6 0.94400 0.00000 0.00000 -0.00027 -0.00027 0.94373 D7 -1.04105 0.00000 0.00000 0.00046 0.00046 -1.04060 D8 1.91832 0.00000 0.00000 0.00051 0.00051 1.91883 D9 -2.97184 0.00000 0.00000 0.00023 0.00023 -2.97161 D10 -0.01247 0.00000 0.00000 0.00028 0.00028 -0.01218 D11 0.58450 0.00000 0.00000 -0.00029 -0.00029 0.58420 D12 -2.73931 0.00000 0.00000 -0.00024 -0.00024 -2.73955 D13 -0.00077 0.00000 0.00000 0.00059 0.00059 -0.00018 D14 1.77968 0.00000 0.00000 0.00057 0.00057 1.78025 D15 0.45619 0.00000 0.00000 0.00042 0.00042 0.45661 D16 -1.78891 0.00000 0.00000 0.00026 0.00026 -1.78865 D17 -1.78126 0.00000 0.00000 0.00071 0.00071 -1.78055 D18 -0.00081 0.00000 0.00000 0.00070 0.00070 -0.00012 D19 -1.32430 0.00000 0.00000 0.00055 0.00055 -1.32375 D20 2.71378 0.00000 0.00000 0.00039 0.00039 2.71417 D21 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 D22 -2.71445 0.00000 0.00000 -0.00002 -0.00002 -2.71447 D23 2.24525 0.00000 0.00000 -0.00017 -0.00017 2.24508 D24 0.00014 0.00000 0.00000 -0.00033 -0.00033 -0.00019 D25 -0.45745 0.00000 0.00000 0.00051 0.00051 -0.45694 D26 1.32300 0.00000 0.00000 0.00049 0.00049 1.32350 D27 -0.00049 0.00000 0.00000 0.00035 0.00035 -0.00014 D28 -2.24559 0.00000 0.00000 0.00019 0.00019 -2.24540 D29 -0.90800 0.00000 0.00000 -0.00070 -0.00070 -0.90870 D30 -3.08717 0.00000 0.00000 -0.00050 -0.00050 -3.08768 D31 -3.05373 0.00000 0.00000 -0.00058 -0.00058 -3.05431 D32 1.05028 0.00000 0.00000 -0.00038 -0.00038 1.04990 D33 1.23623 0.00000 0.00000 -0.00061 -0.00061 1.23562 D34 -0.94295 0.00000 0.00000 -0.00040 -0.00040 -0.94336 D35 1.04005 0.00001 0.00000 0.00078 0.00078 1.04083 D36 -1.91937 0.00001 0.00000 0.00080 0.00080 -1.91858 D37 -0.58418 0.00000 0.00000 -0.00008 -0.00008 -0.58425 D38 2.73958 0.00000 0.00000 -0.00006 -0.00006 2.73952 D39 2.97133 0.00000 0.00000 0.00027 0.00027 2.97160 D40 0.01191 0.00000 0.00000 0.00028 0.00028 0.01219 D41 2.14168 0.00000 0.00000 0.00046 0.00046 2.14214 D42 -0.39550 0.00000 0.00000 -0.00010 -0.00010 -0.39561 D43 -1.38509 0.00000 0.00000 0.00014 0.00014 -1.38494 D44 0.00017 -0.00001 0.00000 -0.00037 -0.00037 -0.00019 D45 -2.96241 -0.00001 0.00000 -0.00042 -0.00042 -2.96283 D46 2.96281 0.00000 0.00000 -0.00039 -0.00039 2.96243 D47 0.00023 0.00000 0.00000 -0.00044 -0.00044 -0.00021 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001379 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-4.389996D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1142 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0819 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0856 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3817 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0828 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0834 -DE/DX = 0.0 ! ! R8 R(2,16) 2.3328 -DE/DX = 0.0 ! ! R9 R(3,4) 2.1152 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0828 -DE/DX = 0.0 ! ! R11 R(3,10) 2.3326 -DE/DX = 0.0 ! ! R12 R(3,14) 1.0833 -DE/DX = 0.0 ! ! R13 R(4,5) 1.3797 -DE/DX = 0.0 ! ! R14 R(4,10) 1.0855 -DE/DX = 0.0 ! ! R15 R(4,13) 1.0819 -DE/DX = 0.0 ! ! R16 R(5,6) 1.4111 -DE/DX = 0.0 ! ! R17 R(5,11) 1.0897 -DE/DX = 0.0 ! ! R18 R(6,12) 1.0897 -DE/DX = 0.0 ! ! R19 R(9,10) 2.2749 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.9326 -DE/DX = 0.0 ! ! A2 A(2,1,7) 102.054 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.9571 -DE/DX = 0.0 ! ! A4 A(6,1,16) 121.7616 -DE/DX = 0.0 ! ! A5 A(7,1,16) 113.3622 -DE/DX = 0.0 ! ! A6 A(1,2,3) 109.8865 -DE/DX = 0.0 ! ! A7 A(1,2,8) 89.6148 -DE/DX = 0.0 ! ! A8 A(1,2,15) 90.1034 -DE/DX = 0.0 ! ! A9 A(3,2,8) 120.9003 -DE/DX = 0.0 ! ! A10 A(3,2,15) 120.6439 -DE/DX = 0.0 ! ! A11 A(3,2,16) 98.5983 -DE/DX = 0.0 ! ! A12 A(8,2,15) 114.1988 -DE/DX = 0.0 ! ! A13 A(8,2,16) 73.489 -DE/DX = 0.0 ! ! A14 A(15,2,16) 117.087 -DE/DX = 0.0 ! ! A15 A(2,3,4) 109.8911 -DE/DX = 0.0 ! ! A16 A(2,3,9) 120.908 -DE/DX = 0.0 ! ! A17 A(2,3,10) 98.6341 -DE/DX = 0.0 ! ! A18 A(2,3,14) 120.6512 -DE/DX = 0.0 ! ! A19 A(4,3,9) 89.6075 -DE/DX = 0.0 ! ! A20 A(4,3,14) 90.0565 -DE/DX = 0.0 ! ! A21 A(9,3,14) 114.2034 -DE/DX = 0.0 ! ! A22 A(10,3,14) 117.0329 -DE/DX = 0.0 ! ! A23 A(3,4,5) 99.929 -DE/DX = 0.0 ! ! A24 A(3,4,13) 102.0777 -DE/DX = 0.0 ! ! A25 A(5,4,10) 121.7674 -DE/DX = 0.0 ! ! A26 A(5,4,13) 120.9601 -DE/DX = 0.0 ! ! A27 A(10,4,13) 113.3693 -DE/DX = 0.0 ! ! A28 A(4,5,6) 120.7153 -DE/DX = 0.0 ! ! A29 A(4,5,11) 120.1411 -DE/DX = 0.0 ! ! A30 A(6,5,11) 118.3397 -DE/DX = 0.0 ! ! A31 A(1,6,5) 120.7146 -DE/DX = 0.0 ! ! A32 A(1,6,12) 120.14 -DE/DX = 0.0 ! ! A33 A(5,6,12) 118.3411 -DE/DX = 0.0 ! ! A34 A(4,10,9) 81.4038 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 52.1058 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 175.041 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -70.7603 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 176.9531 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -60.1116 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 54.0871 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -59.6479 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 109.9119 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -170.2741 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.7142 -DE/DX = 0.0 ! ! D11 D(16,1,6,5) 33.4892 -DE/DX = 0.0 ! ! D12 D(16,1,6,12) -156.951 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.0443 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) 101.968 -DE/DX = 0.0 ! ! D15 D(1,2,3,10) 26.1377 -DE/DX = 0.0 ! ! D16 D(1,2,3,14) -102.4971 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -102.0588 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.0465 -DE/DX = 0.0 ! ! D19 D(8,2,3,10) -75.8768 -DE/DX = 0.0 ! ! D20 D(8,2,3,14) 155.4883 -DE/DX = 0.0 ! ! D21 D(15,2,3,4) 102.4611 -DE/DX = 0.0 ! ! D22 D(15,2,3,9) -155.5266 -DE/DX = 0.0 ! ! D23 D(15,2,3,10) 128.6431 -DE/DX = 0.0 ! ! D24 D(15,2,3,14) 0.0083 -DE/DX = 0.0 ! ! D25 D(16,2,3,4) -26.2099 -DE/DX = 0.0 ! ! D26 D(16,2,3,9) 75.8024 -DE/DX = 0.0 ! ! D27 D(16,2,3,10) -0.0279 -DE/DX = 0.0 ! ! D28 D(16,2,3,14) -128.6627 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -52.0243 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) -176.882 -DE/DX = 0.0 ! ! D31 D(9,3,4,5) -174.9659 -DE/DX = 0.0 ! ! D32 D(9,3,4,13) 60.1764 -DE/DX = 0.0 ! ! D33 D(14,3,4,5) 70.8306 -DE/DX = 0.0 ! ! D34 D(14,3,4,13) -54.0272 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 59.5907 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) -109.972 -DE/DX = 0.0 ! ! D37 D(10,4,5,6) -33.4708 -DE/DX = 0.0 ! ! D38 D(10,4,5,11) 156.9665 -DE/DX = 0.0 ! ! D39 D(13,4,5,6) 170.2449 -DE/DX = 0.0 ! ! D40 D(13,4,5,11) 0.6822 -DE/DX = 0.0 ! ! D41 D(5,4,10,9) 122.7091 -DE/DX = 0.0 ! ! D42 D(9,4,10,3) -22.6607 -DE/DX = 0.0 ! ! D43 D(13,4,10,9) -79.3596 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 0.01 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -169.7338 -DE/DX = 0.0 ! ! D46 D(11,5,6,1) 169.7568 -DE/DX = 0.0 ! ! D47 D(11,5,6,12) 0.013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156282 -1.451955 0.513497 2 6 0 1.549400 -0.446618 -0.228043 3 6 0 1.324534 0.916657 -0.237069 4 6 0 -0.616671 1.330710 0.493968 5 6 0 -1.357886 0.488169 -0.308710 6 6 0 -1.127516 -0.903975 -0.299043 7 1 0 0.132124 -2.489970 0.413799 8 1 0 2.148640 -0.906242 0.547947 9 1 0 1.742085 1.554334 0.531987 10 1 0 -0.260018 1.021522 1.471510 11 1 0 -2.008819 0.899415 -1.079789 12 1 0 -1.609367 -1.513350 -1.063148 13 1 0 -0.677418 2.404815 0.379305 14 1 0 1.087710 1.431243 -1.160486 15 1 0 1.492437 -1.021740 -1.144363 16 1 0 0.079136 -1.031272 1.486172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114222 0.000000 3 C 2.892488 1.381725 0.000000 4 C 2.820561 2.893451 2.115215 0.000000 5 C 2.425687 3.054938 2.717372 1.379698 0.000000 6 C 1.379782 2.716633 3.054684 2.425623 1.411109 7 H 1.081940 2.568253 3.667503 3.894191 3.407559 8 H 2.368893 1.082821 2.149037 3.557220 3.869621 9 H 3.555547 2.149089 1.082787 2.369637 3.384272 10 H 2.654550 2.884078 2.332604 1.085535 2.158462 11 H 3.391076 3.898487 3.438272 2.144948 1.089679 12 H 2.145002 3.437023 3.898092 3.390979 2.153717 13 H 3.894132 3.668550 2.569503 1.081914 2.147075 14 H 3.558450 2.146851 1.083320 2.377444 2.756057 15 H 2.377364 1.083353 2.146802 3.559001 3.332039 16 H 1.085584 2.332816 2.883575 2.654727 2.755963 6 7 8 9 10 6 C 0.000000 7 H 2.147141 0.000000 8 H 3.383872 2.567592 0.000000 9 H 3.868915 4.354577 2.493988 0.000000 10 H 2.755893 3.688238 3.220384 2.274864 0.000000 11 H 2.153712 4.278127 4.816054 4.134733 3.095535 12 H 1.089667 2.483535 4.133621 4.815327 3.830249 13 H 3.407468 4.961398 4.356391 2.569168 1.811252 14 H 3.332050 4.332139 3.083529 1.818742 2.985237 15 H 2.755465 2.536537 1.818751 3.083607 3.753506 16 H 2.158519 1.811241 2.275686 3.218886 2.080673 11 12 13 14 15 11 H 0.000000 12 H 2.445665 0.000000 13 H 2.483508 4.277992 0.000000 14 H 3.142903 3.994287 2.536627 0.000000 15 H 3.994221 3.141570 4.332565 2.486200 0.000000 16 H 3.830308 3.095557 3.688390 3.753132 2.986173 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 0.375047 1.411135 0.509856 2 6 0 -1.458395 0.686748 -0.254140 3 6 0 -1.454596 -0.694972 -0.253824 4 6 0 0.384200 -1.409411 0.509417 5 6 0 1.262588 -0.701755 -0.285080 6 6 0 1.257969 0.709347 -0.284964 7 1 0 0.258072 2.481232 0.401216 8 1 0 -1.987768 1.241547 0.510363 9 1 0 -1.980231 -1.252430 0.511275 10 1 0 0.067178 -1.040571 1.479902 11 1 0 1.850654 -1.217040 -1.044066 12 1 0 1.842463 1.228611 -1.043981 13 1 0 0.273884 -2.480141 0.400297 14 1 0 -1.289534 -1.247018 -1.171202 15 1 0 -1.296485 1.239172 -1.171890 16 1 0 0.060895 1.040092 1.480489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992576 3.8660848 2.4555402 ********************************************************************** 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) Virtual (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 -- -1.05766 -0.95268 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44021 -0.42924 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21009 0.21630 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268339 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280273 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280380 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268550 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153817 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153986 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865350 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862544 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862557 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850780 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862504 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862493 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865330 0.000000 0.000000 0.000000 14 H 0.000000 0.856138 0.000000 0.000000 15 H 0.000000 0.000000 0.856155 0.000000 16 H 0.000000 0.000000 0.000000 0.850804 Mulliken charges: 1 1 C -0.268339 2 C -0.280273 3 C -0.280380 4 C -0.268550 5 C -0.153817 6 C -0.153986 7 H 0.134650 8 H 0.137456 9 H 0.137443 10 H 0.149220 11 H 0.137496 12 H 0.137507 13 H 0.134670 14 H 0.143862 15 H 0.143845 16 H 0.149196 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015508 2 C 0.001029 3 C 0.000924 4 C 0.015339 5 C -0.016321 6 C -0.016479 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5318 Y= -0.0007 Z= 0.1477 Tot= 0.5519 N-N= 1.440465358115D+02 E-N=-2.461430106813D+02 KE=-2.102708788544D+01 1|1| IMPERIAL COLLEGE-CHWS-292|FTS|RPM6|ZDO|C6H10|ST3515|22-Jan-2018|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,-0.1562821032,-1.4519549732,0.513 4970598|C,1.5494002563,-0.4466178461,-0.2280427882|C,1.3245342,0.91665 69627,-0.2370689447|C,-0.6166708272,1.3307102553,0.4939683385|C,-1.357 8858651,0.4881688576,-0.3087096695|C,-1.127515822,-0.9039753719,-0.299 0426189|H,0.1321237032,-2.4899703082,0.4137990811|H,2.1486398346,-0.90 62420256,0.5479465835|H,1.7420845727,1.5543343556,0.5319868886|H,-0.26 00176577,1.021521594,1.4715095314|H,-2.0088185016,0.8994151977,-1.0797 889493|H,-1.6093670453,-1.5133502394,-1.063147692|H,-0.6774182038,2.40 48149494,0.3793050899|H,1.0877099257,1.4312429807,-1.1604857226|H,1.49 24368911,-1.0217404051,-1.1443633013|H,0.0791356424,-1.0312719835,1.48 61721137||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=2.449e- 009|RMSF=1.310e-005|Dipole=0.2055529,0.0340278,0.061199|PG=C01 [X(C6H1 0)]||@ MORNING PEOPLE ARE USUALLY ADMIRED AS EARLY BIRDS. RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS. Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 18:06:22 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO 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=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 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: "H:\Yr 3 TS Comp Lab\Exercise 1\Reactants min 1 TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1562821032,-1.4519549732,0.5134970598 C,0,1.5494002563,-0.4466178461,-0.2280427882 C,0,1.3245342,0.9166569627,-0.2370689447 C,0,-0.6166708272,1.3307102553,0.4939683385 C,0,-1.3578858651,0.4881688576,-0.3087096695 C,0,-1.127515822,-0.9039753719,-0.2990426189 H,0,0.1321237032,-2.4899703082,0.4137990811 H,0,2.1486398346,-0.9062420256,0.5479465835 H,0,1.7420845727,1.5543343556,0.5319868886 H,0,-0.2600176577,1.021521594,1.4715095314 H,0,-2.0088185016,0.8994151977,-1.0797889493 H,0,-1.6093670453,-1.5133502394,-1.063147692 H,0,-0.6774182038,2.4048149494,0.3793050899 H,0,1.0877099257,1.4312429807,-1.1604857226 H,0,1.4924368911,-1.0217404051,-1.1443633013 H,0,0.0791356424,-1.0312719835,1.4861721137 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1142 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3798 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0819 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0856 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3817 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0828 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.0834 calculate D2E/DX2 analytically ! ! R8 R(2,16) 2.3328 calculate D2E/DX2 analytically ! ! R9 R(3,4) 2.1152 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0828 calculate D2E/DX2 analytically ! ! R11 R(3,10) 2.3326 calculate D2E/DX2 analytically ! ! R12 R(3,14) 1.0833 calculate D2E/DX2 analytically ! ! R13 R(4,5) 1.3797 calculate D2E/DX2 analytically ! ! R14 R(4,10) 1.0855 calculate D2E/DX2 analytically ! ! R15 R(4,13) 1.0819 calculate D2E/DX2 analytically ! ! R16 R(5,6) 1.4111 calculate D2E/DX2 analytically ! ! R17 R(5,11) 1.0897 calculate D2E/DX2 analytically ! ! R18 R(6,12) 1.0897 calculate D2E/DX2 analytically ! ! R19 R(9,10) 2.2749 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 99.9326 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 102.054 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.9571 calculate D2E/DX2 analytically ! ! A4 A(6,1,16) 121.7616 calculate D2E/DX2 analytically ! ! A5 A(7,1,16) 113.3622 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 109.8865 calculate D2E/DX2 analytically ! ! A7 A(1,2,8) 89.6148 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 90.1034 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 120.9003 calculate D2E/DX2 analytically ! ! A10 A(3,2,15) 120.6439 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 98.5983 calculate D2E/DX2 analytically ! ! A12 A(8,2,15) 114.1988 calculate D2E/DX2 analytically ! ! A13 A(8,2,16) 73.489 calculate D2E/DX2 analytically ! ! A14 A(15,2,16) 117.087 calculate D2E/DX2 analytically ! ! A15 A(2,3,4) 109.8911 calculate D2E/DX2 analytically ! ! A16 A(2,3,9) 120.908 calculate D2E/DX2 analytically ! ! A17 A(2,3,10) 98.6341 calculate D2E/DX2 analytically ! ! A18 A(2,3,14) 120.6512 calculate D2E/DX2 analytically ! ! A19 A(4,3,9) 89.6075 calculate D2E/DX2 analytically ! ! A20 A(4,3,14) 90.0565 calculate D2E/DX2 analytically ! ! A21 A(9,3,14) 114.2034 calculate D2E/DX2 analytically ! ! A22 A(10,3,14) 117.0329 calculate D2E/DX2 analytically ! ! A23 A(3,4,5) 99.929 calculate D2E/DX2 analytically ! ! A24 A(3,4,13) 102.0777 calculate D2E/DX2 analytically ! ! A25 A(5,4,10) 121.7674 calculate D2E/DX2 analytically ! ! A26 A(5,4,13) 120.9601 calculate D2E/DX2 analytically ! ! A27 A(10,4,13) 113.3693 calculate D2E/DX2 analytically ! ! A28 A(4,5,6) 120.7153 calculate D2E/DX2 analytically ! ! A29 A(4,5,11) 120.1411 calculate D2E/DX2 analytically ! ! A30 A(6,5,11) 118.3397 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 120.7146 calculate D2E/DX2 analytically ! ! A32 A(1,6,12) 120.14 calculate D2E/DX2 analytically ! ! A33 A(5,6,12) 118.3411 calculate D2E/DX2 analytically ! ! A34 A(4,10,9) 81.4038 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 52.1058 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 175.041 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -70.7603 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 176.9531 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -60.1116 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,15) 54.0871 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -59.6479 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 109.9119 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -170.2741 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -0.7142 calculate D2E/DX2 analytically ! ! D11 D(16,1,6,5) 33.4892 calculate D2E/DX2 analytically ! ! D12 D(16,1,6,12) -156.951 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -0.0443 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) 101.968 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,10) 26.1377 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,14) -102.4971 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -102.0588 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0465 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,10) -75.8768 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,14) 155.4883 calculate D2E/DX2 analytically ! ! D21 D(15,2,3,4) 102.4611 calculate D2E/DX2 analytically ! ! D22 D(15,2,3,9) -155.5266 calculate D2E/DX2 analytically ! ! D23 D(15,2,3,10) 128.6431 calculate D2E/DX2 analytically ! ! D24 D(15,2,3,14) 0.0083 calculate D2E/DX2 analytically ! ! D25 D(16,2,3,4) -26.2099 calculate D2E/DX2 analytically ! ! D26 D(16,2,3,9) 75.8024 calculate D2E/DX2 analytically ! ! D27 D(16,2,3,10) -0.0279 calculate D2E/DX2 analytically ! ! D28 D(16,2,3,14) -128.6627 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -52.0243 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,13) -176.882 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,5) -174.9659 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,13) 60.1764 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,5) 70.8306 calculate D2E/DX2 analytically ! ! D34 D(14,3,4,13) -54.0272 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 59.5907 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) -109.972 calculate D2E/DX2 analytically ! ! D37 D(10,4,5,6) -33.4708 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,11) 156.9665 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,6) 170.2449 calculate D2E/DX2 analytically ! ! D40 D(13,4,5,11) 0.6822 calculate D2E/DX2 analytically ! ! D41 D(5,4,10,9) 122.7091 calculate D2E/DX2 analytically ! ! D42 D(9,4,10,3) -22.6607 calculate D2E/DX2 analytically ! ! D43 D(13,4,10,9) -79.3596 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 0.01 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -169.7338 calculate D2E/DX2 analytically ! ! D46 D(11,5,6,1) 169.7568 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,12) 0.013 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156282 -1.451955 0.513497 2 6 0 1.549400 -0.446618 -0.228043 3 6 0 1.324534 0.916657 -0.237069 4 6 0 -0.616671 1.330710 0.493968 5 6 0 -1.357886 0.488169 -0.308710 6 6 0 -1.127516 -0.903975 -0.299043 7 1 0 0.132124 -2.489970 0.413799 8 1 0 2.148640 -0.906242 0.547947 9 1 0 1.742085 1.554334 0.531987 10 1 0 -0.260018 1.021522 1.471510 11 1 0 -2.008819 0.899415 -1.079789 12 1 0 -1.609367 -1.513350 -1.063148 13 1 0 -0.677418 2.404815 0.379305 14 1 0 1.087710 1.431243 -1.160486 15 1 0 1.492437 -1.021740 -1.144363 16 1 0 0.079136 -1.031272 1.486172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114222 0.000000 3 C 2.892488 1.381725 0.000000 4 C 2.820561 2.893451 2.115215 0.000000 5 C 2.425687 3.054938 2.717372 1.379698 0.000000 6 C 1.379782 2.716633 3.054684 2.425623 1.411109 7 H 1.081940 2.568253 3.667503 3.894191 3.407559 8 H 2.368893 1.082821 2.149037 3.557220 3.869621 9 H 3.555547 2.149089 1.082787 2.369637 3.384272 10 H 2.654550 2.884078 2.332604 1.085535 2.158462 11 H 3.391076 3.898487 3.438272 2.144948 1.089679 12 H 2.145002 3.437023 3.898092 3.390979 2.153717 13 H 3.894132 3.668550 2.569503 1.081914 2.147075 14 H 3.558450 2.146851 1.083320 2.377444 2.756057 15 H 2.377364 1.083353 2.146802 3.559001 3.332039 16 H 1.085584 2.332816 2.883575 2.654727 2.755963 6 7 8 9 10 6 C 0.000000 7 H 2.147141 0.000000 8 H 3.383872 2.567592 0.000000 9 H 3.868915 4.354577 2.493988 0.000000 10 H 2.755893 3.688238 3.220384 2.274864 0.000000 11 H 2.153712 4.278127 4.816054 4.134733 3.095535 12 H 1.089667 2.483535 4.133621 4.815327 3.830249 13 H 3.407468 4.961398 4.356391 2.569168 1.811252 14 H 3.332050 4.332139 3.083529 1.818742 2.985237 15 H 2.755465 2.536537 1.818751 3.083607 3.753506 16 H 2.158519 1.811241 2.275686 3.218886 2.080673 11 12 13 14 15 11 H 0.000000 12 H 2.445665 0.000000 13 H 2.483508 4.277992 0.000000 14 H 3.142903 3.994287 2.536627 0.000000 15 H 3.994221 3.141570 4.332565 2.486200 0.000000 16 H 3.830308 3.095557 3.688390 3.753132 2.986173 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 0.375047 1.411135 0.509856 2 6 0 -1.458395 0.686748 -0.254140 3 6 0 -1.454596 -0.694972 -0.253824 4 6 0 0.384200 -1.409411 0.509417 5 6 0 1.262588 -0.701755 -0.285080 6 6 0 1.257969 0.709347 -0.284964 7 1 0 0.258072 2.481232 0.401216 8 1 0 -1.987768 1.241547 0.510363 9 1 0 -1.980231 -1.252430 0.511275 10 1 0 0.067178 -1.040571 1.479902 11 1 0 1.850654 -1.217040 -1.044066 12 1 0 1.842463 1.228611 -1.043981 13 1 0 0.273884 -2.480141 0.400297 14 1 0 -1.289534 -1.247018 -1.171202 15 1 0 -1.296485 1.239172 -1.171890 16 1 0 0.060895 1.040092 1.480489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992576 3.8660848 2.4555402 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0465358115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 1\Reactants min 1 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112860218057 A.U. after 2 cycles NFock= 1 Conv=0.31D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.91D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.59D-07 Max=2.42D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=6.15D-08 Max=8.32D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.66D-08 Max=1.74D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 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) Virtual (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 -- -1.05766 -0.95268 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44021 -0.42924 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21009 0.21630 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268339 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280273 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280380 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268551 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153817 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153986 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865350 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862544 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862557 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850780 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862504 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862493 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865330 0.000000 0.000000 0.000000 14 H 0.000000 0.856138 0.000000 0.000000 15 H 0.000000 0.000000 0.856155 0.000000 16 H 0.000000 0.000000 0.000000 0.850804 Mulliken charges: 1 1 C -0.268339 2 C -0.280273 3 C -0.280380 4 C -0.268551 5 C -0.153817 6 C -0.153986 7 H 0.134650 8 H 0.137456 9 H 0.137443 10 H 0.149220 11 H 0.137496 12 H 0.137507 13 H 0.134670 14 H 0.143862 15 H 0.143845 16 H 0.149196 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015508 2 C 0.001029 3 C 0.000924 4 C 0.015339 5 C -0.016321 6 C -0.016479 APT charges: 1 1 C -0.219531 2 C -0.303693 3 C -0.303803 4 C -0.219989 5 C -0.194032 6 C -0.194685 7 H 0.154930 8 H 0.150714 9 H 0.150672 10 H 0.122248 11 H 0.154246 12 H 0.154304 13 H 0.154923 14 H 0.135720 15 H 0.135685 16 H 0.122215 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057614 2 C -0.017294 3 C -0.017411 4 C 0.057182 5 C -0.039786 6 C -0.040381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5318 Y= -0.0007 Z= 0.1477 Tot= 0.5519 N-N= 1.440465358115D+02 E-N=-2.461430106835D+02 KE=-2.102708788503D+01 Exact polarizability: 62.764 -0.015 67.155 -6.715 -0.024 33.556 Approx polarizability: 52.481 -0.019 60.149 -7.643 -0.027 24.968 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 --- -948.7165 -3.2163 -1.6029 -0.3200 -0.0062 1.2191 Low frequencies --- 2.8024 144.9803 200.5162 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5128284 4.9031170 3.6316830 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 -- -948.7165 144.9803 200.5162 Red. masses -- 6.8306 2.0454 4.7273 Frc consts -- 3.6223 0.0253 0.1120 IR Inten -- 15.7234 0.5773 2.1973 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 0.09 0.07 0.05 -0.05 -0.24 -0.15 -0.11 2 6 -0.31 -0.14 -0.12 -0.07 -0.04 0.16 0.01 0.21 0.09 3 6 -0.31 0.14 -0.12 0.07 -0.04 -0.16 -0.02 0.21 -0.09 4 6 0.33 -0.09 0.09 -0.07 0.05 0.05 0.24 -0.14 0.10 5 6 -0.03 -0.11 0.04 -0.01 -0.02 0.05 0.12 -0.08 0.06 6 6 -0.03 0.11 0.04 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 7 1 0.10 0.06 0.07 0.06 0.04 -0.14 -0.25 -0.14 -0.10 8 1 0.19 0.05 0.08 -0.02 -0.28 0.37 -0.09 0.09 0.12 9 1 0.19 -0.05 0.08 0.02 -0.28 -0.37 0.09 0.09 -0.12 10 1 -0.25 0.07 -0.17 -0.10 0.12 0.02 0.03 -0.10 0.01 11 1 -0.10 0.05 -0.13 0.00 -0.08 0.10 0.22 -0.04 0.12 12 1 -0.10 -0.05 -0.13 0.00 -0.08 -0.10 -0.22 -0.04 -0.12 13 1 0.10 -0.06 0.07 -0.06 0.04 0.14 0.26 -0.14 0.10 14 1 0.19 -0.05 0.08 0.20 0.21 -0.30 0.17 0.30 -0.09 15 1 0.19 0.05 0.08 -0.20 0.21 0.29 -0.17 0.30 0.09 16 1 -0.25 -0.07 -0.17 0.10 0.12 -0.02 -0.03 -0.10 -0.01 4 5 6 A A A Frequencies -- 272.2561 355.0307 406.8344 Red. masses -- 2.6564 2.7485 2.0299 Frc consts -- 0.1160 0.2041 0.1979 IR Inten -- 0.4116 0.6351 1.2561 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.16 0.01 0.22 -0.01 0.05 0.01 0.06 2 6 0.10 0.00 -0.07 0.11 0.00 0.00 0.11 -0.03 0.02 3 6 0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 -0.03 -0.02 4 6 0.03 0.07 0.16 0.02 -0.22 -0.01 -0.05 0.01 -0.06 5 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 0.11 0.03 0.12 6 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 -0.11 0.03 -0.12 7 1 0.03 -0.06 0.35 0.09 0.21 -0.26 -0.06 0.00 0.09 8 1 0.03 0.01 -0.13 0.09 -0.01 -0.01 0.17 0.03 0.01 9 1 0.03 -0.01 -0.13 0.09 0.01 -0.01 -0.17 0.03 -0.01 10 1 0.12 0.22 0.14 0.02 -0.47 0.07 -0.28 -0.02 -0.13 11 1 -0.33 -0.04 -0.21 -0.19 0.10 -0.10 0.39 -0.01 0.36 12 1 -0.33 0.04 -0.21 -0.19 -0.11 -0.10 -0.39 -0.01 -0.36 13 1 0.03 0.06 0.35 0.09 -0.21 -0.26 0.06 0.00 -0.09 14 1 0.20 0.00 -0.06 0.09 0.01 -0.01 -0.18 -0.06 -0.01 15 1 0.20 0.00 -0.06 0.09 -0.01 -0.01 0.18 -0.06 0.01 16 1 0.13 -0.22 0.14 0.02 0.47 0.07 0.29 -0.02 0.13 7 8 9 A A A Frequencies -- 467.3952 592.4085 661.9852 Red. masses -- 3.6309 2.3566 1.0869 Frc consts -- 0.4673 0.4873 0.2806 IR Inten -- 3.5570 3.2330 5.9947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 2 6 0.27 -0.07 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 3 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 4 6 0.09 0.02 0.08 -0.03 -0.09 0.07 -0.01 0.01 0.01 5 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 0.02 6 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 0.02 7 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 8 1 0.29 -0.06 0.14 0.00 0.00 0.01 0.41 -0.07 0.29 9 1 -0.30 -0.06 -0.14 0.00 0.00 -0.01 0.41 0.08 0.29 10 1 0.01 0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 0.02 11 1 -0.25 0.07 -0.22 -0.22 0.04 0.08 -0.03 0.00 -0.01 12 1 0.25 0.07 0.22 0.22 0.05 -0.08 -0.03 0.00 -0.01 13 1 0.09 0.02 0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 14 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 -0.47 -0.08 -0.08 15 1 0.29 -0.05 0.11 -0.04 0.01 0.00 -0.47 0.07 -0.08 16 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 0.02 -0.02 0.02 10 11 12 A A A Frequencies -- 712.9529 796.8006 863.1690 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4528 IR Inten -- 23.7806 0.0026 9.0549 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 2 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.03 3 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.03 4 6 0.00 0.04 0.02 0.02 0.03 0.03 0.00 0.00 0.00 5 6 0.05 0.01 0.03 0.07 -0.02 0.03 -0.01 0.00 0.00 6 6 0.05 -0.01 0.03 -0.07 -0.02 -0.03 -0.01 0.00 0.00 7 1 -0.31 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 0.00 8 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 0.21 0.42 -0.16 9 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 0.22 -0.42 -0.16 10 1 0.29 -0.16 0.18 0.36 -0.14 0.20 0.02 0.01 0.01 11 1 -0.28 0.02 -0.24 -0.05 -0.01 -0.06 0.03 0.00 0.03 12 1 -0.28 -0.03 -0.24 0.05 -0.01 0.06 0.03 0.00 0.03 13 1 -0.32 0.10 -0.31 -0.40 0.11 -0.33 0.00 0.00 0.01 14 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 -0.05 0.42 -0.26 15 1 0.01 -0.02 -0.02 0.03 0.02 0.03 -0.04 -0.42 -0.26 16 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 0.02 -0.01 0.01 13 14 15 A A A Frequencies -- 897.9669 924.2244 927.0231 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9047 26.7678 0.8783 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 2 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.01 0.00 -0.05 3 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 4 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 5 6 -0.01 0.04 -0.04 0.04 0.02 0.04 0.01 0.00 -0.01 6 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 7 1 0.32 0.02 -0.06 0.45 0.03 0.03 -0.01 0.00 0.02 8 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 0.45 0.03 0.25 9 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 10 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 11 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 12 1 0.20 0.06 0.19 -0.33 -0.02 -0.27 0.00 0.02 0.03 13 1 0.32 -0.02 -0.06 0.45 -0.02 0.03 0.01 0.00 -0.02 14 1 -0.24 -0.01 -0.07 -0.10 0.02 -0.03 0.46 -0.02 0.13 15 1 -0.23 0.01 -0.07 -0.09 -0.02 -0.03 -0.46 -0.03 -0.13 16 1 0.27 0.26 0.21 -0.27 0.11 -0.05 0.04 -0.01 0.02 16 17 18 A A A Frequencies -- 954.7063 973.5383 1035.6245 Red. masses -- 1.3242 1.4212 1.1318 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4565 2.0770 0.7656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 0.03 -0.03 0.02 2 6 -0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 3 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 4 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 -0.03 -0.03 -0.02 5 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 0.01 0.02 0.02 6 6 0.04 0.02 0.03 0.10 0.02 0.08 -0.01 0.02 -0.02 7 1 -0.04 0.11 0.42 0.17 0.01 0.05 -0.19 -0.08 -0.27 8 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 0.28 0.05 0.16 9 1 -0.21 0.02 -0.11 0.00 -0.02 -0.01 -0.28 0.05 -0.16 10 1 0.31 0.23 -0.01 0.20 0.00 0.07 0.39 -0.02 0.12 11 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 0.03 0.07 0.00 12 1 -0.10 -0.11 -0.17 -0.48 -0.04 -0.42 -0.03 0.07 0.00 13 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 0.19 -0.07 0.27 14 1 -0.20 0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 -0.10 15 1 -0.21 -0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 0.10 16 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 -0.39 -0.02 -0.12 19 20 21 A A A Frequencies -- 1047.8472 1092.2506 1092.7244 Red. masses -- 1.4826 1.2236 1.3194 Frc consts -- 0.9591 0.8601 0.9282 IR Inten -- 10.1457 101.1781 12.2739 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.04 0.04 0.01 0.03 0.08 0.04 0.05 2 6 -0.03 0.00 -0.01 0.02 0.00 0.01 0.10 0.01 0.03 3 6 0.03 0.00 0.01 0.07 -0.01 0.03 -0.07 0.01 -0.01 4 6 0.01 0.10 0.04 0.07 -0.03 0.06 -0.04 0.03 -0.02 5 6 0.01 -0.06 -0.07 0.00 -0.01 -0.02 0.01 -0.02 0.00 6 6 -0.01 -0.06 0.07 0.01 0.02 -0.02 -0.01 -0.01 -0.01 7 1 -0.39 0.05 0.28 -0.15 -0.03 -0.12 -0.39 -0.04 -0.14 8 1 0.13 0.02 0.08 -0.21 -0.04 -0.11 -0.35 -0.11 -0.18 9 1 -0.13 0.01 -0.08 -0.37 0.10 -0.19 0.15 -0.06 0.08 10 1 -0.15 -0.31 0.10 -0.41 0.09 -0.15 0.20 -0.11 0.11 11 1 0.04 -0.20 0.06 0.00 -0.03 -0.01 0.00 -0.09 0.04 12 1 -0.04 -0.20 -0.06 0.00 0.08 0.01 0.00 -0.05 -0.03 13 1 0.39 0.05 -0.28 -0.34 0.04 -0.17 0.22 -0.02 0.04 14 1 -0.20 0.04 -0.05 -0.45 0.08 -0.12 0.21 0.02 0.03 15 1 0.20 0.04 0.05 -0.25 -0.08 -0.08 -0.44 -0.04 -0.10 16 1 0.15 -0.31 -0.10 -0.22 -0.01 -0.06 -0.41 -0.15 -0.18 22 23 24 A A A Frequencies -- 1132.4224 1176.4567 1247.8639 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3237 3.2345 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.04 -0.04 -0.02 0.05 0.00 -0.05 2 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 4 6 -0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 5 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 6 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 7 1 -0.03 0.00 -0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 8 1 0.14 0.46 -0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 9 1 -0.14 0.46 0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 10 1 0.07 -0.04 0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 11 1 0.01 -0.01 0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 12 1 -0.01 -0.01 -0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 13 1 0.03 0.00 0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 14 1 0.03 -0.44 0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 15 1 -0.03 -0.44 -0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 16 1 -0.07 -0.04 -0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 25 26 27 A A A Frequencies -- 1298.0863 1306.1464 1324.1678 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1911 0.3233 23.8868 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 3 6 0.01 0.00 0.00 0.00 0.04 0.00 0.00 0.07 0.00 4 6 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 5 6 -0.04 0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 6 6 -0.04 -0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 0.16 -0.01 -0.30 0.04 0.00 0.02 0.01 0.00 -0.02 8 1 -0.03 0.00 -0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 9 1 -0.03 0.00 -0.02 -0.08 0.43 0.23 0.07 -0.39 -0.29 10 1 0.19 0.42 -0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 11 1 -0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 12 1 -0.19 0.29 0.16 0.00 0.01 0.01 0.00 0.01 0.00 13 1 0.16 0.02 -0.30 0.04 0.00 0.02 -0.01 0.00 0.02 14 1 -0.02 -0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 15 1 -0.02 0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 16 1 0.19 -0.42 -0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 28 29 30 A A A Frequencies -- 1328.2345 1388.7309 1444.0664 Red. masses -- 1.1035 2.1700 3.9016 Frc consts -- 1.1471 2.4657 4.7936 IR Inten -- 9.6746 15.5398 1.3751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.03 0.10 -0.07 -0.12 0.03 0.08 0.06 2 6 0.00 0.00 0.00 0.02 -0.04 0.01 -0.07 0.25 -0.03 3 6 0.00 0.00 0.00 0.02 0.04 0.01 -0.07 -0.26 -0.03 4 6 0.03 0.02 -0.03 0.10 0.07 -0.12 0.03 -0.08 0.06 5 6 0.02 0.03 -0.03 -0.07 0.12 0.06 0.05 0.21 -0.04 6 6 -0.02 0.03 0.03 -0.07 -0.12 0.07 0.05 -0.21 -0.04 7 1 0.26 0.01 -0.42 -0.25 -0.06 0.41 -0.24 0.02 0.05 8 1 0.00 0.00 -0.01 -0.05 0.02 -0.08 0.14 -0.04 0.31 9 1 0.00 0.00 0.01 -0.05 -0.02 -0.08 0.14 0.04 0.31 10 1 -0.15 -0.44 0.09 -0.01 -0.32 0.01 -0.25 0.08 -0.09 11 1 -0.05 -0.17 0.05 -0.15 -0.18 0.18 -0.09 -0.03 -0.01 12 1 0.06 -0.17 -0.05 -0.15 0.18 0.18 -0.09 0.03 -0.01 13 1 -0.26 0.00 0.42 -0.25 0.06 0.41 -0.24 -0.02 0.05 14 1 0.00 0.02 -0.01 -0.08 -0.03 0.02 0.30 0.06 -0.12 15 1 0.00 0.02 0.01 -0.08 0.03 0.02 0.30 -0.05 -0.12 16 1 0.15 -0.44 -0.09 -0.01 0.32 0.01 -0.25 -0.08 -0.09 31 32 33 A A A Frequencies -- 1606.0122 1609.8335 2704.6523 Red. masses -- 8.9505 7.0500 1.0872 Frc consts -- 13.6018 10.7647 4.6857 IR Inten -- 1.6000 0.1674 0.7412 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.15 -0.13 -0.20 0.18 0.20 0.00 0.01 -0.01 2 6 0.01 0.39 0.01 -0.01 0.00 -0.01 -0.02 0.00 0.05 3 6 0.01 -0.39 0.00 0.01 -0.02 0.01 0.02 0.00 -0.05 4 6 0.11 0.14 -0.12 0.20 0.19 -0.21 0.00 0.01 0.01 5 6 -0.13 -0.34 0.12 -0.25 -0.22 0.24 0.00 0.00 0.00 6 6 -0.15 0.35 0.13 0.25 -0.20 -0.23 0.00 0.00 0.00 7 1 0.05 -0.10 -0.04 0.02 0.16 -0.09 0.01 -0.09 0.00 8 1 -0.11 -0.01 0.18 0.05 0.03 0.02 0.24 -0.27 -0.33 9 1 -0.11 0.00 0.18 -0.06 0.03 -0.01 -0.24 -0.27 0.33 10 1 0.11 -0.13 -0.01 0.10 -0.16 -0.09 0.05 -0.04 -0.13 11 1 0.01 -0.04 0.07 0.08 0.37 0.00 -0.02 0.02 0.03 12 1 0.01 0.02 0.07 -0.08 0.37 0.01 0.02 0.02 -0.03 13 1 0.05 0.09 -0.05 -0.02 0.16 0.09 -0.01 -0.08 0.00 14 1 0.08 0.00 -0.19 0.00 0.02 -0.02 -0.06 0.26 0.39 15 1 0.08 0.00 -0.19 0.00 0.02 0.01 0.06 0.26 -0.39 16 1 0.12 0.14 -0.02 -0.09 -0.16 0.09 -0.05 -0.05 0.14 34 35 36 A A A Frequencies -- 2708.7055 2711.7397 2735.7798 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8807 IR Inten -- 26.4307 10.0235 86.9679 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.06 3 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.03 0.00 0.06 4 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 5 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 6 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 7 1 0.06 -0.36 0.01 -0.05 0.36 -0.01 -0.01 0.06 0.00 8 1 0.03 -0.03 -0.04 0.06 -0.07 -0.09 0.24 -0.29 -0.34 9 1 0.03 0.04 -0.05 -0.06 -0.07 0.08 0.24 0.29 -0.34 10 1 -0.18 0.16 0.52 -0.17 0.16 0.49 0.01 -0.01 -0.03 11 1 0.09 -0.08 -0.11 0.11 -0.10 -0.14 -0.02 0.02 0.02 12 1 0.09 0.08 -0.11 -0.11 -0.10 0.13 -0.02 -0.02 0.02 13 1 0.05 0.35 0.01 0.05 0.37 0.02 -0.01 -0.06 0.00 14 1 0.00 -0.02 -0.02 -0.01 0.07 0.10 0.06 -0.27 -0.39 15 1 0.00 0.01 -0.02 0.01 0.07 -0.10 0.06 0.27 -0.39 16 1 -0.18 -0.17 0.53 0.16 0.15 -0.48 0.01 0.01 -0.03 37 38 39 A A A Frequencies -- 2752.0734 2758.4303 2762.5864 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.9013 90.7767 28.1950 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 3 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 4 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 5 6 0.03 -0.03 -0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 6 6 -0.03 -0.03 0.03 0.01 0.01 -0.02 0.00 0.00 0.00 7 1 -0.02 0.16 -0.01 0.04 -0.28 0.03 -0.06 0.50 -0.05 8 1 -0.01 0.01 0.02 -0.19 0.20 0.28 0.11 -0.11 -0.16 9 1 0.01 0.01 -0.02 -0.19 -0.19 0.28 -0.11 -0.12 0.16 10 1 -0.04 0.03 0.11 0.02 -0.03 -0.07 0.10 -0.13 -0.32 11 1 -0.37 0.32 0.47 -0.16 0.14 0.20 0.01 -0.01 -0.01 12 1 0.37 0.32 -0.47 -0.16 -0.14 0.20 -0.02 -0.02 0.03 13 1 0.02 0.16 0.01 0.03 0.28 0.03 0.05 0.50 0.05 14 1 -0.01 0.02 0.04 0.07 -0.21 -0.35 0.04 -0.13 -0.21 15 1 0.01 0.02 -0.04 0.07 0.21 -0.36 -0.04 -0.13 0.21 16 1 0.04 0.03 -0.11 0.02 0.04 -0.07 -0.10 -0.13 0.32 40 41 42 A A A Frequencies -- 2763.7475 2771.6653 2774.1307 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0339 24.7984 140.8676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 0.01 -0.01 -0.01 2 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.04 0.00 3 6 0.00 0.01 0.01 0.01 0.02 0.00 -0.01 -0.04 0.00 4 6 -0.01 0.00 0.02 0.01 0.03 -0.02 -0.01 -0.01 0.01 5 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.01 -0.09 0.01 -0.06 0.51 -0.05 -0.03 0.25 -0.03 8 1 -0.07 0.07 0.10 -0.13 0.13 0.18 -0.21 0.22 0.31 9 1 -0.07 -0.08 0.11 -0.12 -0.12 0.18 0.21 0.22 -0.31 10 1 0.07 -0.07 -0.21 -0.09 0.12 0.29 0.06 -0.07 -0.19 11 1 0.34 -0.29 -0.42 0.04 -0.03 -0.05 0.04 -0.03 -0.05 12 1 0.33 0.29 -0.42 0.04 0.03 -0.04 -0.04 -0.03 0.05 13 1 0.01 0.11 0.02 -0.06 -0.51 -0.05 0.03 0.27 0.03 14 1 0.03 -0.10 -0.17 0.04 -0.11 -0.19 -0.07 0.22 0.37 15 1 0.03 0.10 -0.16 0.04 0.12 -0.20 0.07 0.22 -0.37 16 1 0.07 0.07 -0.20 -0.09 -0.12 0.29 -0.06 -0.07 0.18 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.23768 466.81366 734.96709 X 0.99964 -0.00128 -0.02685 Y 0.00128 1.00000 -0.00010 Z 0.02685 0.00006 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39926 3.86608 2.45554 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.4 (Joules/Mol) 81.09355 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.59 288.50 391.72 510.81 585.34 (Kelvin) 672.48 852.34 952.45 1025.78 1146.42 1241.91 1291.97 1329.75 1333.78 1373.61 1400.70 1490.03 1507.62 1571.50 1572.18 1629.30 1692.66 1795.40 1867.65 1879.25 1905.18 1911.03 1998.07 2077.69 2310.69 2316.19 3891.39 3897.22 3901.58 3936.17 3959.61 3968.76 3974.74 3976.41 3987.80 3991.35 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136594 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248510 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.511 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.936 Vibration 1 0.616 1.908 2.737 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129146D-45 -45.888918 -105.663137 Total V=0 0.357272D+14 13.553000 31.206935 Vib (Bot) 0.329015D-58 -58.482785 -134.661588 Vib (Bot) 1 0.140059D+01 0.146311 0.336894 Vib (Bot) 2 0.994214D+00 -0.002520 -0.005803 Vib (Bot) 3 0.709033D+00 -0.149334 -0.343853 Vib (Bot) 4 0.517967D+00 -0.285698 -0.657843 Vib (Bot) 5 0.435903D+00 -0.360610 -0.830336 Vib (Bot) 6 0.361672D+00 -0.441685 -1.017017 Vib (Bot) 7 0.254021D+00 -0.595130 -1.370337 Vib (V=0) 0.910190D+01 0.959132 2.208484 Vib (V=0) 1 0.198716D+01 0.298234 0.686708 Vib (V=0) 2 0.161286D+01 0.207597 0.478010 Vib (V=0) 3 0.136760D+01 0.135959 0.313057 Vib (V=0) 4 0.121992D+01 0.086333 0.198788 Vib (V=0) 5 0.116333D+01 0.065704 0.151290 Vib (V=0) 6 0.111710D+01 0.048090 0.110732 Vib (V=0) 7 0.106083D+01 0.025645 0.059049 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134298D+06 5.128070 11.807817 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002830 -0.000010260 0.000010286 2 6 0.000021278 -0.000025971 0.000002168 3 6 -0.000007508 0.000043845 -0.000014435 4 6 0.000022666 0.000018032 0.000032314 5 6 -0.000009955 -0.000024020 -0.000037585 6 6 -0.000009905 -0.000002785 -0.000001366 7 1 -0.000003192 0.000002362 -0.000002021 8 1 -0.000006443 0.000001754 0.000002174 9 1 -0.000001391 -0.000004244 0.000001151 10 1 -0.000002147 0.000002049 0.000013046 11 1 0.000003009 -0.000000352 -0.000003321 12 1 -0.000002041 -0.000000660 0.000000833 13 1 0.000006980 -0.000000221 0.000000157 14 1 -0.000008657 0.000001743 0.000000717 15 1 -0.000007919 -0.000003494 0.000005040 16 1 0.000002395 0.000002221 -0.000009160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043845 RMS 0.000013098 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044403 RMS 0.000006780 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 --- -0.09130 0.00170 0.00617 0.00755 0.01017 Eigenvalues --- 0.01265 0.01523 0.01646 0.01869 0.02075 Eigenvalues --- 0.02120 0.02504 0.02571 0.02886 0.03275 Eigenvalues --- 0.03913 0.04373 0.04589 0.05189 0.05638 Eigenvalues --- 0.06096 0.06208 0.07404 0.08459 0.09961 Eigenvalues --- 0.10826 0.10938 0.12413 0.21567 0.22382 Eigenvalues --- 0.24256 0.26003 0.26470 0.27012 0.27046 Eigenvalues --- 0.27211 0.27700 0.27803 0.39977 0.54381 Eigenvalues --- 0.55843 0.63944 Eigenvectors required to have negative eigenvalues: R1 R9 D11 D12 D37 1 0.56905 0.51702 -0.21241 -0.19257 0.17260 A34 R16 D38 R5 R2 1 0.16547 0.15601 0.15450 -0.15392 -0.13782 Angle between quadratic step and forces= 73.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038282 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99530 0.00000 0.00000 0.00096 0.00096 3.99626 R2 2.60741 0.00001 0.00000 -0.00003 -0.00003 2.60738 R3 2.04457 0.00000 0.00000 -0.00003 -0.00003 2.04454 R4 2.05146 0.00000 0.00000 -0.00005 -0.00005 2.05141 R5 2.61108 0.00003 0.00000 0.00006 0.00006 2.61114 R6 2.04624 0.00000 0.00000 -0.00005 -0.00005 2.04619 R7 2.04724 0.00000 0.00000 -0.00004 -0.00004 2.04720 R8 4.40838 0.00000 0.00000 0.00000 0.00000 4.40839 R9 3.99718 -0.00002 0.00000 -0.00091 -0.00091 3.99626 R10 2.04617 0.00000 0.00000 0.00002 0.00002 2.04619 R11 4.40798 0.00001 0.00000 0.00040 0.00040 4.40839 R12 2.04718 0.00000 0.00000 0.00002 0.00002 2.04720 R13 2.60725 0.00004 0.00000 0.00013 0.00013 2.60738 R14 2.05136 0.00000 0.00000 0.00004 0.00004 2.05141 R15 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R16 2.66661 0.00000 0.00000 0.00000 0.00000 2.66661 R17 2.05919 0.00000 0.00000 -0.00002 -0.00002 2.05918 R18 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R19 4.29887 0.00000 0.00000 0.00100 0.00100 4.29987 A1 1.74415 0.00000 0.00000 -0.00014 -0.00014 1.74401 A2 1.78118 0.00000 0.00000 0.00017 0.00017 1.78134 A3 2.11110 0.00000 0.00000 0.00003 0.00003 2.11113 A4 2.12514 0.00000 0.00000 0.00007 0.00007 2.12521 A5 1.97854 0.00000 0.00000 0.00007 0.00007 1.97862 A6 1.91788 0.00000 0.00000 0.00002 0.00002 1.91790 A7 1.56407 0.00000 0.00000 -0.00007 -0.00007 1.56401 A8 1.57260 -0.00001 0.00000 -0.00052 -0.00052 1.57209 A9 2.11011 0.00000 0.00000 0.00002 0.00002 2.11013 A10 2.10563 0.00000 0.00000 0.00011 0.00011 2.10574 A11 1.72087 0.00000 0.00000 0.00026 0.00026 1.72113 A12 1.99315 0.00000 0.00000 0.00010 0.00010 1.99325 A13 1.28263 0.00000 0.00000 -0.00027 -0.00027 1.28235 A14 2.04355 -0.00001 0.00000 -0.00059 -0.00059 2.04297 A15 1.91796 0.00000 0.00000 -0.00006 -0.00006 1.91790 A16 2.11024 0.00000 0.00000 -0.00011 -0.00011 2.11013 A17 1.72149 0.00000 0.00000 -0.00036 -0.00036 1.72113 A18 2.10576 0.00000 0.00000 -0.00002 -0.00002 2.10574 A19 1.56395 0.00000 0.00000 0.00006 0.00006 1.56401 A20 1.57178 0.00000 0.00000 0.00030 0.00030 1.57209 A21 1.99323 0.00000 0.00000 0.00002 0.00002 1.99325 A22 2.04261 0.00000 0.00000 0.00035 0.00035 2.04296 A23 1.74409 -0.00001 0.00000 -0.00008 -0.00008 1.74401 A24 1.78159 -0.00001 0.00000 -0.00025 -0.00025 1.78134 A25 2.12524 0.00000 0.00000 -0.00004 -0.00004 2.12521 A26 2.11115 0.00000 0.00000 -0.00002 -0.00002 2.11113 A27 1.97867 -0.00001 0.00000 -0.00005 -0.00005 1.97862 A28 2.10688 0.00000 0.00000 -0.00004 -0.00004 2.10684 A29 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A30 2.06542 0.00000 0.00000 0.00004 0.00004 2.06545 A31 2.10687 0.00000 0.00000 -0.00003 -0.00003 2.10684 A32 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A33 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A34 1.42076 -0.00001 0.00000 -0.00082 -0.00082 1.41994 D1 0.90942 0.00001 0.00000 -0.00059 -0.00059 0.90882 D2 3.05504 0.00000 0.00000 -0.00060 -0.00060 3.05445 D3 -1.23500 0.00000 0.00000 -0.00049 -0.00049 -1.23549 D4 3.08841 0.00000 0.00000 -0.00056 -0.00056 3.08785 D5 -1.04915 0.00000 0.00000 -0.00056 -0.00056 -1.04971 D6 0.94400 0.00000 0.00000 -0.00046 -0.00046 0.94354 D7 -1.04105 0.00000 0.00000 0.00036 0.00036 -1.04069 D8 1.91832 0.00000 0.00000 0.00039 0.00039 1.91871 D9 -2.97184 0.00000 0.00000 0.00025 0.00025 -2.97159 D10 -0.01247 0.00000 0.00000 0.00028 0.00028 -0.01219 D11 0.58450 0.00000 0.00000 -0.00025 -0.00025 0.58425 D12 -2.73931 0.00000 0.00000 -0.00022 -0.00022 -2.73953 D13 -0.00077 0.00000 0.00000 0.00077 0.00077 0.00000 D14 1.77968 0.00000 0.00000 0.00075 0.00075 1.78043 D15 0.45619 0.00000 0.00000 0.00059 0.00059 0.45678 D16 -1.78891 0.00000 0.00000 0.00044 0.00044 -1.78847 D17 -1.78126 0.00000 0.00000 0.00083 0.00083 -1.78043 D18 -0.00081 0.00000 0.00000 0.00081 0.00081 0.00000 D19 -1.32430 0.00000 0.00000 0.00065 0.00065 -1.32365 D20 2.71378 0.00000 0.00000 0.00051 0.00051 2.71429 D21 1.78828 0.00000 0.00000 0.00018 0.00018 1.78847 D22 -2.71445 0.00000 0.00000 0.00016 0.00016 -2.71429 D23 2.24525 0.00000 0.00000 0.00000 0.00000 2.24525 D24 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D25 -0.45745 0.00000 0.00000 0.00067 0.00067 -0.45678 D26 1.32300 0.00000 0.00000 0.00065 0.00065 1.32365 D27 -0.00049 0.00000 0.00000 0.00049 0.00049 0.00000 D28 -2.24559 0.00000 0.00000 0.00034 0.00034 -2.24525 D29 -0.90800 0.00000 0.00000 -0.00083 -0.00083 -0.90882 D30 -3.08717 0.00000 0.00000 -0.00068 -0.00068 -3.08785 D31 -3.05373 0.00000 0.00000 -0.00071 -0.00071 -3.05445 D32 1.05028 0.00000 0.00000 -0.00057 -0.00057 1.04971 D33 1.23623 0.00000 0.00000 -0.00073 -0.00073 1.23549 D34 -0.94295 0.00000 0.00000 -0.00059 -0.00059 -0.94354 D35 1.04005 0.00001 0.00000 0.00064 0.00064 1.04069 D36 -1.91937 0.00001 0.00000 0.00066 0.00066 -1.91871 D37 -0.58418 0.00000 0.00000 -0.00007 -0.00007 -0.58425 D38 2.73958 0.00000 0.00000 -0.00005 -0.00005 2.73953 D39 2.97133 0.00000 0.00000 0.00026 0.00026 2.97159 D40 0.01191 0.00000 0.00000 0.00028 0.00028 0.01219 D41 2.14168 0.00000 0.00000 0.00046 0.00046 2.14214 D42 -0.39550 0.00000 0.00000 -0.00016 -0.00016 -0.39566 D43 -1.38509 0.00000 0.00000 0.00015 0.00015 -1.38493 D44 0.00017 -0.00001 0.00000 -0.00017 -0.00017 0.00000 D45 -2.96241 -0.00001 0.00000 -0.00020 -0.00020 -2.96261 D46 2.96281 0.00000 0.00000 -0.00020 -0.00020 2.96261 D47 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001182 0.001800 YES RMS Displacement 0.000383 0.001200 YES Predicted change in Energy=-3.836879D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1142 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0819 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0856 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3817 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0828 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0834 -DE/DX = 0.0 ! ! R8 R(2,16) 2.3328 -DE/DX = 0.0 ! ! R9 R(3,4) 2.1152 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0828 -DE/DX = 0.0 ! ! R11 R(3,10) 2.3326 -DE/DX = 0.0 ! ! R12 R(3,14) 1.0833 -DE/DX = 0.0 ! ! R13 R(4,5) 1.3797 -DE/DX = 0.0 ! ! R14 R(4,10) 1.0855 -DE/DX = 0.0 ! ! R15 R(4,13) 1.0819 -DE/DX = 0.0 ! ! R16 R(5,6) 1.4111 -DE/DX = 0.0 ! ! R17 R(5,11) 1.0897 -DE/DX = 0.0 ! ! R18 R(6,12) 1.0897 -DE/DX = 0.0 ! ! R19 R(9,10) 2.2749 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.9326 -DE/DX = 0.0 ! ! A2 A(2,1,7) 102.054 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.9571 -DE/DX = 0.0 ! ! A4 A(6,1,16) 121.7616 -DE/DX = 0.0 ! ! A5 A(7,1,16) 113.3622 -DE/DX = 0.0 ! ! A6 A(1,2,3) 109.8865 -DE/DX = 0.0 ! ! A7 A(1,2,8) 89.6148 -DE/DX = 0.0 ! ! A8 A(1,2,15) 90.1034 -DE/DX = 0.0 ! ! A9 A(3,2,8) 120.9003 -DE/DX = 0.0 ! ! A10 A(3,2,15) 120.6439 -DE/DX = 0.0 ! ! A11 A(3,2,16) 98.5983 -DE/DX = 0.0 ! ! A12 A(8,2,15) 114.1988 -DE/DX = 0.0 ! ! A13 A(8,2,16) 73.489 -DE/DX = 0.0 ! ! A14 A(15,2,16) 117.087 -DE/DX = 0.0 ! ! A15 A(2,3,4) 109.8911 -DE/DX = 0.0 ! ! A16 A(2,3,9) 120.908 -DE/DX = 0.0 ! ! A17 A(2,3,10) 98.6341 -DE/DX = 0.0 ! ! A18 A(2,3,14) 120.6512 -DE/DX = 0.0 ! ! A19 A(4,3,9) 89.6075 -DE/DX = 0.0 ! ! A20 A(4,3,14) 90.0565 -DE/DX = 0.0 ! ! A21 A(9,3,14) 114.2034 -DE/DX = 0.0 ! ! A22 A(10,3,14) 117.0329 -DE/DX = 0.0 ! ! A23 A(3,4,5) 99.929 -DE/DX = 0.0 ! ! A24 A(3,4,13) 102.0777 -DE/DX = 0.0 ! ! A25 A(5,4,10) 121.7674 -DE/DX = 0.0 ! ! A26 A(5,4,13) 120.9601 -DE/DX = 0.0 ! ! A27 A(10,4,13) 113.3693 -DE/DX = 0.0 ! ! A28 A(4,5,6) 120.7153 -DE/DX = 0.0 ! ! A29 A(4,5,11) 120.1411 -DE/DX = 0.0 ! ! A30 A(6,5,11) 118.3397 -DE/DX = 0.0 ! ! A31 A(1,6,5) 120.7146 -DE/DX = 0.0 ! ! A32 A(1,6,12) 120.14 -DE/DX = 0.0 ! ! A33 A(5,6,12) 118.3411 -DE/DX = 0.0 ! ! A34 A(4,10,9) 81.4038 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 52.1058 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 175.041 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -70.7603 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 176.9531 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -60.1116 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 54.0871 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -59.6479 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 109.9119 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -170.2741 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.7142 -DE/DX = 0.0 ! ! D11 D(16,1,6,5) 33.4892 -DE/DX = 0.0 ! ! D12 D(16,1,6,12) -156.951 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.0443 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) 101.968 -DE/DX = 0.0 ! ! D15 D(1,2,3,10) 26.1377 -DE/DX = 0.0 ! ! D16 D(1,2,3,14) -102.4971 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -102.0588 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.0465 -DE/DX = 0.0 ! ! D19 D(8,2,3,10) -75.8768 -DE/DX = 0.0 ! ! D20 D(8,2,3,14) 155.4883 -DE/DX = 0.0 ! ! D21 D(15,2,3,4) 102.4611 -DE/DX = 0.0 ! ! D22 D(15,2,3,9) -155.5266 -DE/DX = 0.0 ! ! D23 D(15,2,3,10) 128.6431 -DE/DX = 0.0 ! ! D24 D(15,2,3,14) 0.0083 -DE/DX = 0.0 ! ! D25 D(16,2,3,4) -26.2099 -DE/DX = 0.0 ! ! D26 D(16,2,3,9) 75.8024 -DE/DX = 0.0 ! ! D27 D(16,2,3,10) -0.0279 -DE/DX = 0.0 ! ! D28 D(16,2,3,14) -128.6627 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -52.0243 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) -176.882 -DE/DX = 0.0 ! ! D31 D(9,3,4,5) -174.9659 -DE/DX = 0.0 ! ! D32 D(9,3,4,13) 60.1764 -DE/DX = 0.0 ! ! D33 D(14,3,4,5) 70.8306 -DE/DX = 0.0 ! ! D34 D(14,3,4,13) -54.0272 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 59.5907 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) -109.972 -DE/DX = 0.0 ! ! D37 D(10,4,5,6) -33.4708 -DE/DX = 0.0 ! ! D38 D(10,4,5,11) 156.9665 -DE/DX = 0.0 ! ! D39 D(13,4,5,6) 170.2449 -DE/DX = 0.0 ! ! D40 D(13,4,5,11) 0.6822 -DE/DX = 0.0 ! ! D41 D(5,4,10,9) 122.7091 -DE/DX = 0.0 ! ! D42 D(9,4,10,3) -22.6607 -DE/DX = 0.0 ! ! D43 D(13,4,10,9) -79.3596 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 0.01 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -169.7338 -DE/DX = 0.0 ! ! D46 D(11,5,6,1) 169.7568 -DE/DX = 0.0 ! ! 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RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 18:06:26 2018.