Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6716. 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 23-Jan-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 1\opt TS pm\opt_TS_ 02_after proposed structure.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; ---------------------------------- opt_TS_02_after proposed structure ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.78977 2.25379 0. H -1.5821 2.82959 -0.89346 H -2.2574 2.82138 0.7944 C -1.76872 0.89746 -0.00067 H -2.2161 0.31432 0.79394 H -1.54159 0.32899 -0.894 C 0.11968 3.03072 0.76835 H -0.26525 2.63143 1.70083 H -0.00967 4.10094 0.67616 C 0.96101 2.33807 -0.04041 H 1.52441 2.84204 -0.82589 C 0.98537 0.89835 -0.041 H 1.56576 0.4148 -0.82717 C 0.16902 0.17636 0.76728 H -0.23089 0.5619 1.69926 H 0.07536 -0.89732 0.67368 Add virtual bond connecting atoms C7 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms H8 and C1 Dist= 4.37D+00. Add virtual bond connecting atoms H8 and H3 Dist= 4.15D+00. Add virtual bond connecting atoms C14 and C4 Dist= 4.17D+00. Add virtual bond connecting atoms H15 and C4 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.083 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0826 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3565 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.2 calculate D2E/DX2 analytically ! ! R5 R(1,8) 2.3151 calculate D2E/DX2 analytically ! ! R6 R(3,8) 2.1969 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0824 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0829 calculate D2E/DX2 analytically ! ! R9 R(4,14) 2.2056 calculate D2E/DX2 analytically ! ! R10 R(4,15) 2.3167 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.085 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.3571 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0901 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.4399 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0903 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3568 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.085 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0818 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.1706 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8846 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 86.2121 calculate D2E/DX2 analytically ! ! A4 A(2,1,8) 113.1466 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 122.0946 calculate D2E/DX2 analytically ! ! A6 A(3,1,7) 86.1853 calculate D2E/DX2 analytically ! ! A7 A(4,1,7) 109.8652 calculate D2E/DX2 analytically ! ! A8 A(4,1,8) 98.8151 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 122.1337 calculate D2E/DX2 analytically ! ! A10 A(1,4,6) 121.9062 calculate D2E/DX2 analytically ! ! A11 A(1,4,14) 109.8992 calculate D2E/DX2 analytically ! ! A12 A(1,4,15) 98.9031 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 114.1708 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 86.0654 calculate D2E/DX2 analytically ! ! A15 A(5,4,15) 69.9806 calculate D2E/DX2 analytically ! ! A16 A(6,4,14) 86.0629 calculate D2E/DX2 analytically ! ! A17 A(6,4,15) 112.9564 calculate D2E/DX2 analytically ! ! A18 A(1,7,9) 102.4622 calculate D2E/DX2 analytically ! ! A19 A(1,7,10) 98.6091 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 113.2562 calculate D2E/DX2 analytically ! ! A21 A(8,7,10) 122.9784 calculate D2E/DX2 analytically ! ! A22 A(9,7,10) 121.8842 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 86.29 calculate D2E/DX2 analytically ! ! A24 A(7,10,11) 120.921 calculate D2E/DX2 analytically ! ! A25 A(7,10,12) 121.4026 calculate D2E/DX2 analytically ! ! A26 A(11,10,12) 116.9492 calculate D2E/DX2 analytically ! ! A27 A(10,12,13) 116.9194 calculate D2E/DX2 analytically ! ! A28 A(10,12,14) 121.4407 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 120.9191 calculate D2E/DX2 analytically ! ! A30 A(4,14,12) 98.4648 calculate D2E/DX2 analytically ! ! A31 A(4,14,16) 102.6087 calculate D2E/DX2 analytically ! ! A32 A(12,14,15) 122.9835 calculate D2E/DX2 analytically ! ! A33 A(12,14,16) 121.9149 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.2709 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -163.7603 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.1129 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) 98.1231 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,15) 124.3473 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -0.1531 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 163.72 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,14) -98.2698 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,15) -72.0455 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,5) 98.0741 calculate D2E/DX2 analytically ! ! D10 D(7,1,4,6) -98.0527 calculate D2E/DX2 analytically ! ! D11 D(7,1,4,14) -0.0426 calculate D2E/DX2 analytically ! ! D12 D(7,1,4,15) 26.1817 calculate D2E/DX2 analytically ! ! D13 D(8,1,4,5) 71.8416 calculate D2E/DX2 analytically ! ! D14 D(8,1,4,6) -124.2852 calculate D2E/DX2 analytically ! ! D15 D(8,1,4,14) -26.275 calculate D2E/DX2 analytically ! ! D16 D(8,1,4,15) -0.0508 calculate D2E/DX2 analytically ! ! D17 D(2,1,7,9) 54.9878 calculate D2E/DX2 analytically ! ! D18 D(2,1,7,10) -70.5031 calculate D2E/DX2 analytically ! ! D19 D(3,1,7,9) -59.5742 calculate D2E/DX2 analytically ! ! D20 D(3,1,7,10) 174.9349 calculate D2E/DX2 analytically ! ! D21 D(4,1,7,9) 177.5992 calculate D2E/DX2 analytically ! ! D22 D(4,1,7,10) 52.1083 calculate D2E/DX2 analytically ! ! D23 D(7,3,8,1) -52.6675 calculate D2E/DX2 analytically ! ! D24 D(1,4,14,12) -52.0063 calculate D2E/DX2 analytically ! ! D25 D(1,4,14,16) -177.5258 calculate D2E/DX2 analytically ! ! D26 D(5,4,14,12) -174.8337 calculate D2E/DX2 analytically ! ! D27 D(5,4,14,16) 59.6468 calculate D2E/DX2 analytically ! ! D28 D(6,4,14,12) 70.5758 calculate D2E/DX2 analytically ! ! D29 D(6,4,14,16) -54.9437 calculate D2E/DX2 analytically ! ! D30 D(9,7,8,3) 77.1725 calculate D2E/DX2 analytically ! ! D31 D(10,7,8,3) -118.204 calculate D2E/DX2 analytically ! ! D32 D(1,7,10,11) 109.5091 calculate D2E/DX2 analytically ! ! D33 D(1,7,10,12) -60.4225 calculate D2E/DX2 analytically ! ! D34 D(8,7,10,11) -164.3798 calculate D2E/DX2 analytically ! ! D35 D(8,7,10,12) 25.6885 calculate D2E/DX2 analytically ! ! D36 D(9,7,10,11) -1.0525 calculate D2E/DX2 analytically ! ! D37 D(9,7,10,12) -170.9842 calculate D2E/DX2 analytically ! ! D38 D(7,10,12,13) 170.3171 calculate D2E/DX2 analytically ! ! D39 D(7,10,12,14) -0.0393 calculate D2E/DX2 analytically ! ! D40 D(11,10,12,13) 0.003 calculate D2E/DX2 analytically ! ! D41 D(11,10,12,14) -170.3534 calculate D2E/DX2 analytically ! ! D42 D(10,12,14,4) 60.2775 calculate D2E/DX2 analytically ! ! D43 D(10,12,14,15) -25.5211 calculate D2E/DX2 analytically ! ! D44 D(10,12,14,16) 170.9292 calculate D2E/DX2 analytically ! ! D45 D(13,12,14,4) -109.6956 calculate D2E/DX2 analytically ! ! D46 D(13,12,14,15) 164.5058 calculate D2E/DX2 analytically ! ! D47 D(13,12,14,16) 0.9561 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.789773 2.253788 0.000000 2 1 0 -1.582100 2.829592 -0.893464 3 1 0 -2.257399 2.821383 0.794403 4 6 0 -1.768718 0.897458 -0.000673 5 1 0 -2.216101 0.314321 0.793937 6 1 0 -1.541589 0.328987 -0.893999 7 6 0 0.119683 3.030717 0.768350 8 1 0 -0.265253 2.631432 1.700835 9 1 0 -0.009674 4.100938 0.676163 10 6 0 0.961007 2.338069 -0.040414 11 1 0 1.524413 2.842036 -0.825887 12 6 0 0.985366 0.898353 -0.040997 13 1 0 1.565764 0.414801 -0.827173 14 6 0 0.169020 0.176364 0.767285 15 1 0 -0.230895 0.561896 1.699257 16 1 0 0.075356 -0.897322 0.673684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083031 0.000000 3 H 1.082550 1.817964 0.000000 4 C 1.356494 2.136597 2.138327 0.000000 5 H 2.138604 3.094491 2.507403 1.082408 0.000000 6 H 2.136747 2.500933 3.094369 1.082948 1.817776 7 C 2.200000 2.387079 2.386424 2.950974 3.582646 8 H 2.315084 2.916118 2.196894 2.856956 3.161847 9 H 2.652906 2.559800 2.589114 3.716804 4.384138 10 C 2.752367 2.727028 3.359858 3.086801 3.858201 11 H 3.465827 3.107273 4.114349 3.912426 4.796314 12 C 3.088734 3.323894 3.861536 2.754379 3.359702 13 H 3.914807 3.967954 4.799763 3.469125 4.115896 14 C 2.956567 3.586660 3.589481 2.205576 2.389256 15 H 2.860083 3.700055 3.167138 2.316736 2.195892 16 H 3.723177 4.369554 4.391479 2.660188 2.594863 6 7 8 9 10 6 H 0.000000 7 C 3.580862 0.000000 8 H 3.696410 1.084957 0.000000 9 H 4.363460 1.081945 1.809619 0.000000 10 C 3.320844 1.357087 2.149819 2.136214 0.000000 11 H 3.964899 2.133181 3.103479 2.488858 1.090128 12 C 2.727140 2.439555 2.757098 3.429428 1.439922 13 H 3.109256 3.388195 3.828433 4.281313 2.164182 14 C 2.389423 2.854780 2.662230 3.929697 2.439793 15 H 2.914986 2.661686 2.069822 3.690594 2.757150 16 H 2.564367 3.929429 3.690956 4.998984 3.429587 11 12 13 14 15 11 H 0.000000 12 C 2.164377 0.000000 13 H 2.427588 1.090302 0.000000 14 C 3.388377 1.356838 2.133083 0.000000 15 H 3.828381 2.149646 3.103622 1.084961 0.000000 16 H 4.281504 2.136196 2.489086 1.081820 1.809670 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509817 0.655602 -0.252588 2 1 0 -1.302145 1.231406 -1.146053 3 1 0 -1.977443 1.223197 0.541815 4 6 0 -1.488762 -0.700728 -0.253261 5 1 0 -1.936145 -1.283866 0.541349 6 1 0 -1.261633 -1.269199 -1.146587 7 6 0 0.399639 1.432531 0.515762 8 1 0 0.014703 1.033246 1.448246 9 1 0 0.270281 2.502752 0.423575 10 6 0 1.240963 0.739883 -0.293002 11 1 0 1.804369 1.243850 -1.078475 12 6 0 1.265322 -0.699833 -0.293585 13 1 0 1.845719 -1.183385 -1.079762 14 6 0 0.448976 -1.421822 0.514696 15 1 0 0.049061 -1.036290 1.446669 16 1 0 0.355312 -2.495508 0.421095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3388669 3.7710857 2.4022775 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 143.6343533586 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) = 0.108470985293 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0052 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=1.61D-02 Max=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.54D-03 Max=3.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.44D-04 Max=4.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.62D-05 Max=6.47D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.27D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.41D-06 Max=2.19D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.80D-07 Max=3.76D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 43 RMS=7.43D-08 Max=8.52D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.53D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=9.75D-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 -- -1.05872 -0.95779 -0.93334 -0.80522 -0.75248 Alpha occ. eigenvalues -- -0.66028 -0.62068 -0.58880 -0.53661 -0.51504 Alpha occ. eigenvalues -- -0.50750 -0.46087 -0.45541 -0.43928 -0.42894 Alpha occ. eigenvalues -- -0.33524 -0.33330 Alpha virt. eigenvalues -- 0.01646 0.03795 0.09262 0.17686 0.19506 Alpha virt. eigenvalues -- 0.20994 0.21525 0.21695 0.21983 0.22183 Alpha virt. eigenvalues -- 0.22885 0.23613 0.23714 0.23877 0.24634 Alpha virt. eigenvalues -- 0.24636 0.24902 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.287354 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.854533 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861558 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.287770 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861567 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854510 7 C 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 C 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.281753 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847273 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862002 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.142450 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862917 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.141428 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.863001 0.000000 0.000000 0.000000 14 C 0.000000 4.282777 0.000000 0.000000 15 H 0.000000 0.000000 0.847212 0.000000 16 H 0.000000 0.000000 0.000000 0.861894 Mulliken charges: 1 1 C -0.287354 2 H 0.145467 3 H 0.138442 4 C -0.287770 5 H 0.138433 6 H 0.145490 7 C -0.281753 8 H 0.152727 9 H 0.137998 10 C -0.142450 11 H 0.137083 12 C -0.141428 13 H 0.136999 14 C -0.282777 15 H 0.152788 16 H 0.138106 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003445 4 C -0.003847 7 C 0.008972 10 C -0.005368 12 C -0.004428 14 C 0.008116 APT charges: 1 1 C -0.287354 2 H 0.145467 3 H 0.138442 4 C -0.287770 5 H 0.138433 6 H 0.145490 7 C -0.281753 8 H 0.152727 9 H 0.137998 10 C -0.142450 11 H 0.137083 12 C -0.141428 13 H 0.136999 14 C -0.282777 15 H 0.152788 16 H 0.138106 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003445 4 C -0.003847 7 C 0.008972 10 C -0.005368 12 C -0.004428 14 C 0.008116 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3190 Y= -0.0015 Z= 0.1332 Tot= 0.3457 N-N= 1.436343533586D+02 E-N=-2.452482852470D+02 KE=-2.102451204266D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.849 -0.246 56.924 -12.504 -0.213 25.953 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 -0.017766806 -0.007226548 -0.007134133 2 1 0.000021561 0.000004636 0.000008522 3 1 0.000017393 0.000028557 -0.000010474 4 6 -0.017748596 0.006553056 -0.007050308 5 1 -0.000010588 -0.000013078 -0.000006292 6 1 0.000023623 0.000002067 0.000014272 7 6 0.017805502 0.007259348 0.007166894 8 1 -0.000015729 -0.000037902 0.000010917 9 1 -0.000013576 0.000017576 -0.000016370 10 6 -0.000061201 -0.000060102 0.000031293 11 1 -0.000006098 -0.000011047 -0.000017892 12 6 0.000089649 0.000045080 -0.000112824 13 1 -0.000037379 0.000014219 0.000023938 14 6 0.017742008 -0.006546370 0.007128429 15 1 -0.000011554 -0.000008763 -0.000014177 16 1 -0.000028209 -0.000020731 -0.000021795 ------------------------------------------------------------------- Cartesian Forces: Max 0.017805502 RMS 0.005873720 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016472953 RMS 0.002520176 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 --- -0.01738 0.00170 0.00615 0.00854 0.01022 Eigenvalues --- 0.01173 0.01340 0.01507 0.01614 0.01880 Eigenvalues --- 0.02106 0.02332 0.02537 0.02651 0.03084 Eigenvalues --- 0.03392 0.04055 0.04327 0.04605 0.05436 Eigenvalues --- 0.05854 0.06006 0.06627 0.08119 0.09229 Eigenvalues --- 0.10758 0.10972 0.12150 0.21797 0.22656 Eigenvalues --- 0.25019 0.26083 0.26439 0.27085 0.27234 Eigenvalues --- 0.27341 0.27687 0.27914 0.40343 0.60354 Eigenvalues --- 0.61802 0.69482 Eigenvectors required to have negative eigenvalues: R9 R4 D43 D35 D46 1 0.52481 0.49091 0.24506 -0.21528 0.19336 D6 D1 D34 A23 D31 1 0.18146 -0.17665 -0.16752 0.15974 0.13899 RFO step: Lambda0=1.369832576D-02 Lambda=-3.77730080D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.633 Iteration 1 RMS(Cart)= 0.02590232 RMS(Int)= 0.00145588 Iteration 2 RMS(Cart)= 0.00114215 RMS(Int)= 0.00084871 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00084870 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04663 0.00000 0.00000 0.00116 0.00116 2.04779 R2 2.04572 -0.00114 0.00000 0.00020 0.00027 2.04599 R3 2.56340 -0.00101 0.00000 0.02781 0.02761 2.59101 R4 4.15740 0.01483 0.00000 -0.15571 -0.15587 4.00153 R5 4.37487 0.00386 0.00000 -0.00924 -0.00939 4.36549 R6 4.15153 0.00188 0.00000 0.07499 0.07482 4.22635 R7 2.04545 0.00001 0.00000 0.00067 0.00067 2.04613 R8 2.04648 -0.00001 0.00000 0.00095 0.00095 2.04743 R9 4.16793 0.01647 0.00000 -0.15301 -0.15290 4.01504 R10 4.37800 0.00343 0.00000 -0.00316 -0.00345 4.37454 R11 2.05027 0.00000 0.00000 0.00006 0.00062 2.05089 R12 2.04458 0.00002 0.00000 0.00138 0.00138 2.04596 R13 2.56452 0.00066 0.00000 0.02394 0.02399 2.58851 R14 2.06004 0.00000 0.00000 -0.00105 -0.00105 2.05900 R15 2.72106 0.00098 0.00000 -0.03251 -0.03231 2.68875 R16 2.06037 -0.00004 0.00000 -0.00120 -0.00120 2.05917 R17 2.56405 0.00047 0.00000 0.02368 0.02383 2.58788 R18 2.05028 -0.00076 0.00000 -0.00014 0.00034 2.05062 R19 2.04434 0.00002 0.00000 0.00131 0.00131 2.04565 A1 1.99265 -0.00004 0.00000 0.00067 -0.00297 1.98969 A2 2.12729 -0.00067 0.00000 -0.01717 -0.01926 2.10802 A3 1.50468 0.00072 0.00000 0.06137 0.06235 1.56703 A4 1.97478 -0.00020 0.00000 0.06620 0.06608 2.04087 A5 2.13095 0.00088 0.00000 -0.01254 -0.01357 2.11738 A6 1.50422 -0.00075 0.00000 0.04589 0.04615 1.55036 A7 1.91751 -0.00059 0.00000 0.00277 0.00256 1.92007 A8 1.72465 0.00053 0.00000 -0.00036 0.00044 1.72509 A9 2.13163 0.00073 0.00000 -0.01294 -0.01442 2.11721 A10 2.12766 -0.00064 0.00000 -0.01690 -0.01901 2.10865 A11 1.91810 -0.00138 0.00000 0.00031 -0.00005 1.91806 A12 1.72618 -0.00007 0.00000 -0.00345 -0.00231 1.72387 A13 1.99266 -0.00001 0.00000 0.00056 -0.00300 1.98966 A14 1.50212 0.00024 0.00000 0.04895 0.04950 1.55162 A15 1.22139 0.00036 0.00000 0.04531 0.04516 1.26655 A16 1.50208 0.00097 0.00000 0.06368 0.06472 1.56680 A17 1.97146 -0.00016 0.00000 0.06819 0.06797 2.03943 A18 1.78830 -0.00013 0.00000 -0.01156 -0.01179 1.77651 A19 1.72105 0.00316 0.00000 0.03299 0.03333 1.75438 A20 1.97669 -0.00029 0.00000 -0.00067 -0.00192 1.97477 A21 2.14638 0.00090 0.00000 -0.00981 -0.01269 2.13369 A22 2.12728 -0.00023 0.00000 -0.01346 -0.01391 2.11337 A23 1.50604 0.00515 0.00000 -0.06332 -0.06275 1.44329 A24 2.11047 -0.00011 0.00000 -0.00764 -0.00747 2.10300 A25 2.11888 0.00025 0.00000 -0.01293 -0.01351 2.10537 A26 2.04115 -0.00005 0.00000 0.01691 0.01706 2.05821 A27 2.04063 0.00014 0.00000 0.01720 0.01731 2.05794 A28 2.11954 -0.00008 0.00000 -0.01332 -0.01380 2.10574 A29 2.11044 0.00001 0.00000 -0.00754 -0.00743 2.10300 A30 1.71853 0.00323 0.00000 0.03185 0.03215 1.75069 A31 1.79086 -0.00038 0.00000 -0.01576 -0.01590 1.77496 A32 2.14647 0.00090 0.00000 -0.00911 -0.01114 2.13533 A33 2.12782 -0.00005 0.00000 -0.01215 -0.01252 2.11529 A34 1.97695 -0.00021 0.00000 -0.00144 -0.00325 1.97370 D1 -2.85816 -0.00025 0.00000 0.12922 0.12862 -2.72954 D2 0.00197 0.00006 0.00000 0.00002 0.00001 0.00198 D3 1.71257 0.00006 0.00000 0.07295 0.07275 1.78532 D4 2.17027 -0.00061 0.00000 0.07726 0.07658 2.24685 D5 -0.00267 0.00049 0.00000 0.00341 0.00341 0.00073 D6 2.85745 0.00080 0.00000 -0.12579 -0.12521 2.73225 D7 -1.71513 0.00081 0.00000 -0.05286 -0.05246 -1.76760 D8 -1.25743 0.00014 0.00000 -0.04855 -0.04863 -1.30607 D9 1.71172 -0.00046 0.00000 0.05766 0.05723 1.76894 D10 -1.71134 -0.00015 0.00000 -0.07154 -0.07139 -1.78273 D11 -0.00074 -0.00014 0.00000 0.00139 0.00135 0.00061 D12 0.45696 -0.00081 0.00000 0.00570 0.00519 0.46214 D13 1.25387 -0.00003 0.00000 0.05214 0.05231 1.30618 D14 -2.16919 0.00028 0.00000 -0.07705 -0.07631 -2.24549 D15 -0.45859 0.00028 0.00000 -0.00413 -0.00357 -0.46215 D16 -0.00089 -0.00038 0.00000 0.00018 0.00027 -0.00062 D17 0.95972 0.00002 0.00000 -0.01739 -0.01716 0.94256 D18 -1.23051 -0.00088 0.00000 -0.01139 -0.01060 -1.24111 D19 -1.03977 0.00006 0.00000 -0.00697 -0.00754 -1.04730 D20 3.05319 -0.00084 0.00000 -0.00097 -0.00098 3.05221 D21 3.09969 -0.00051 0.00000 -0.01168 -0.01200 3.08769 D22 0.90946 -0.00141 0.00000 -0.00568 -0.00544 0.90402 D23 -0.91922 -0.00136 0.00000 0.03907 0.04045 -0.87877 D24 -0.90768 0.00153 0.00000 0.00255 0.00245 -0.90523 D25 -3.09841 0.00049 0.00000 0.00894 0.00940 -3.08901 D26 -3.05142 0.00086 0.00000 -0.00251 -0.00192 -3.05335 D27 1.04103 -0.00018 0.00000 0.00388 0.00503 1.04607 D28 1.23178 0.00101 0.00000 0.00900 0.00823 1.24001 D29 -0.95895 -0.00003 0.00000 0.01539 0.01519 -0.94376 D30 1.34691 -0.00115 0.00000 0.01780 0.01824 1.36515 D31 -2.06305 0.00032 0.00000 -0.07989 -0.07951 -2.14256 D32 1.91130 0.00174 0.00000 -0.00092 -0.00113 1.91017 D33 -1.05457 0.00115 0.00000 0.02247 0.02196 -1.03261 D34 -2.86897 -0.00190 0.00000 0.09893 0.09885 -2.77012 D35 0.44835 -0.00248 0.00000 0.12233 0.12194 0.57029 D36 -0.01837 -0.00029 0.00000 -0.00503 -0.00469 -0.02306 D37 -2.98424 -0.00087 0.00000 0.01836 0.01840 -2.96584 D38 2.97259 0.00057 0.00000 -0.02729 -0.02730 2.94530 D39 -0.00069 0.00010 0.00000 -0.00238 -0.00238 -0.00306 D40 0.00005 0.00001 0.00000 -0.00256 -0.00252 -0.00247 D41 -2.97323 -0.00046 0.00000 0.02235 0.02240 -2.95082 D42 1.05204 -0.00144 0.00000 -0.01894 -0.01839 1.03365 D43 -0.44543 0.00316 0.00000 -0.12040 -0.12003 -0.56545 D44 2.98328 0.00039 0.00000 -0.02032 -0.02015 2.96313 D45 -1.91455 -0.00194 0.00000 0.00464 0.00484 -1.90971 D46 2.87117 0.00265 0.00000 -0.09682 -0.09680 2.77437 D47 0.01669 -0.00011 0.00000 0.00326 0.00308 0.01977 Item Value Threshold Converged? Maximum Force 0.016473 0.000450 NO RMS Force 0.002520 0.000300 NO Maximum Displacement 0.080648 0.001800 NO RMS Displacement 0.026061 0.001200 NO Predicted change in Energy= 5.427767D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.748796 2.260906 0.017120 2 1 0 -1.604441 2.818905 -0.900529 3 1 0 -2.261274 2.814921 0.793427 4 6 0 -1.727906 0.889960 0.015366 5 1 0 -2.223893 0.318710 0.789994 6 1 0 -1.564916 0.338509 -0.902895 7 6 0 0.088566 3.012683 0.753881 8 1 0 -0.233450 2.636892 1.719765 9 1 0 -0.050026 4.080929 0.645110 10 6 0 0.973592 2.330047 -0.037979 11 1 0 1.540479 2.850398 -0.809372 12 6 0 0.997445 0.907424 -0.038862 13 1 0 1.579665 0.407515 -0.812482 14 6 0 0.138654 0.194301 0.754434 15 1 0 -0.197272 0.558084 1.720013 16 1 0 0.032679 -0.877369 0.644318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083643 0.000000 3 H 1.082690 1.816847 0.000000 4 C 1.371106 2.138910 2.143673 0.000000 5 H 2.143636 3.081000 2.496493 1.082764 0.000000 6 H 2.139124 2.480712 3.081402 1.083452 1.816732 7 C 2.117518 2.375056 2.358479 2.889796 3.550529 8 H 2.310116 2.962885 2.236485 2.861843 3.193792 9 H 2.567620 2.529409 2.552331 3.659800 4.347526 10 C 2.723823 2.762106 3.375011 3.061828 3.867160 11 H 3.442371 3.146398 4.125961 3.899468 4.810189 12 C 3.062171 3.341562 3.866588 2.725947 3.377959 13 H 3.898967 3.995132 4.809091 3.443561 4.128300 14 C 2.894297 3.558908 3.553706 2.124667 2.366087 15 H 2.864730 3.736132 3.195619 2.314910 2.242639 16 H 3.662759 4.327719 4.349421 2.572682 2.558113 6 7 8 9 10 6 H 0.000000 7 C 3.553887 0.000000 8 H 3.732789 1.085286 0.000000 9 H 4.323993 1.082677 1.809357 0.000000 10 C 3.340408 1.369783 2.154244 2.140092 0.000000 11 H 3.995224 2.139660 3.096601 2.481820 1.089574 12 C 2.763316 2.426235 2.756616 3.411180 1.422823 13 H 3.146637 3.385818 3.830115 4.274861 2.159469 14 C 2.381110 2.818827 2.652654 3.892740 2.426201 15 H 2.966195 2.653332 2.079123 3.686128 2.757048 16 H 2.534667 3.891996 3.684758 4.958988 3.411505 11 12 13 14 15 11 H 0.000000 12 C 2.159565 0.000000 13 H 2.443199 1.089668 0.000000 14 C 3.386068 1.369447 2.139438 0.000000 15 H 3.830440 2.154769 3.097371 1.085139 0.000000 16 H 4.275854 2.140793 2.483215 1.082513 1.808459 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467831 0.669980 -0.252127 2 1 0 -1.310959 1.227407 -1.168068 3 1 0 -1.985795 1.226399 0.518801 4 6 0 -1.453705 -0.701051 -0.253953 5 1 0 -1.960727 -1.269966 0.515231 6 1 0 -1.283681 -1.253154 -1.170545 7 6 0 0.365282 1.412537 0.504306 8 1 0 0.031150 1.038188 1.466628 9 1 0 0.233141 2.481473 0.394295 10 6 0 1.255298 0.725658 -0.278238 11 1 0 1.832929 1.243323 -1.043442 12 6 0 1.272122 -0.697065 -0.279172 13 1 0 1.860062 -1.199724 -1.046659 14 6 0 0.401420 -1.406058 0.504787 15 1 0 0.057040 -1.040774 1.466815 16 1 0 0.291323 -2.477173 0.393320 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4136049 3.8598999 2.4501394 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 144.1202984423 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 1\opt TS pm\opt_TS_02_after proposed structure.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000030 0.005448 0.002372 Ang= -0.68 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) = 0.112995958163 A.U. after 15 cycles NFock= 14 Conv=0.74D-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 -0.005976002 0.002970001 -0.002848408 2 1 0.000481178 0.000378536 -0.000060743 3 1 -0.000194047 0.000150000 0.000357215 4 6 -0.005958541 -0.003165876 -0.002662000 5 1 0.000107601 -0.000162691 0.000354318 6 1 0.000598875 -0.000376923 -0.000009521 7 6 0.002976576 0.005432129 0.004897802 8 1 0.000233159 -0.000226948 0.000535722 9 1 0.000106958 0.000190584 0.000147835 10 6 0.002025906 -0.006028648 -0.003186024 11 1 0.000331810 -0.000109879 0.000135619 12 6 0.001847090 0.006022446 -0.003100053 13 1 0.000360288 0.000119865 0.000186606 14 6 0.002586795 -0.005313003 0.004685947 15 1 0.000228471 0.000321027 0.000469865 16 1 0.000243885 -0.000200619 0.000095821 ------------------------------------------------------------------- Cartesian Forces: Max 0.006028648 RMS 0.002609611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005449875 RMS 0.001202037 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 --- -0.03891 0.00170 0.00626 0.00854 0.01025 Eigenvalues --- 0.01197 0.01347 0.01510 0.01614 0.01880 Eigenvalues --- 0.02104 0.02325 0.02617 0.02670 0.03084 Eigenvalues --- 0.03391 0.04057 0.04387 0.04687 0.05431 Eigenvalues --- 0.05851 0.06089 0.06610 0.08096 0.09270 Eigenvalues --- 0.10753 0.10967 0.12145 0.21769 0.22637 Eigenvalues --- 0.25005 0.26082 0.26436 0.27081 0.27231 Eigenvalues --- 0.27336 0.27686 0.27913 0.40108 0.60345 Eigenvalues --- 0.61790 0.69084 Eigenvectors required to have negative eigenvalues: R9 R4 D43 D35 D46 1 0.54075 0.50231 0.23532 -0.20157 0.19873 D34 A23 D6 D1 R5 1 -0.16809 0.16718 0.16695 -0.16187 0.12894 RFO step: Lambda0=6.672552109D-04 Lambda=-5.24481638D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01089288 RMS(Int)= 0.00024286 Iteration 2 RMS(Cart)= 0.00017236 RMS(Int)= 0.00013315 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04779 0.00031 0.00000 -0.00006 -0.00006 2.04773 R2 2.04599 0.00016 0.00000 0.00074 0.00073 2.04672 R3 2.59101 0.00545 0.00000 0.02240 0.02239 2.61340 R4 4.00153 0.00421 0.00000 -0.04345 -0.04344 3.95809 R5 4.36549 0.00149 0.00000 0.03888 0.03868 4.40417 R6 4.22635 0.00087 0.00000 0.08369 0.08379 4.31013 R7 2.04613 0.00029 0.00000 0.00046 0.00046 2.04659 R8 2.04743 0.00029 0.00000 0.00002 0.00002 2.04744 R9 4.01504 0.00464 0.00000 -0.04877 -0.04876 3.96628 R10 4.37454 0.00154 0.00000 0.02965 0.02952 4.40406 R11 2.05089 0.00014 0.00000 0.00063 0.00087 2.05176 R12 2.04596 0.00016 0.00000 -0.00051 -0.00051 2.04545 R13 2.58851 0.00499 0.00000 0.02042 0.02043 2.60895 R14 2.05900 0.00002 0.00000 0.00016 0.00016 2.05916 R15 2.68875 -0.00269 0.00000 -0.02705 -0.02703 2.66172 R16 2.05917 0.00001 0.00000 0.00009 0.00009 2.05926 R17 2.58788 0.00488 0.00000 0.02049 0.02049 2.60837 R18 2.05062 -0.00003 0.00000 0.00098 0.00119 2.05181 R19 2.04565 0.00016 0.00000 -0.00050 -0.00050 2.04515 A1 1.98969 -0.00008 0.00000 0.00086 0.00048 1.99017 A2 2.10802 -0.00010 0.00000 -0.00481 -0.00503 2.10299 A3 1.56703 0.00010 0.00000 0.01636 0.01656 1.58359 A4 2.04087 -0.00014 0.00000 0.01400 0.01388 2.05475 A5 2.11738 0.00039 0.00000 -0.00995 -0.01012 2.10726 A6 1.55036 -0.00021 0.00000 0.02235 0.02233 1.57270 A7 1.92007 -0.00041 0.00000 -0.00135 -0.00137 1.91870 A8 1.72509 -0.00002 0.00000 -0.00285 -0.00270 1.72240 A9 2.11721 0.00033 0.00000 -0.00934 -0.00947 2.10774 A10 2.10865 -0.00009 0.00000 -0.00486 -0.00507 2.10358 A11 1.91806 -0.00054 0.00000 0.00143 0.00142 1.91947 A12 1.72387 -0.00017 0.00000 -0.00137 -0.00125 1.72262 A13 1.98966 -0.00009 0.00000 0.00145 0.00114 1.99080 A14 1.55162 0.00006 0.00000 0.01838 0.01835 1.56997 A15 1.26655 0.00010 0.00000 0.02035 0.02051 1.28706 A16 1.56680 0.00010 0.00000 0.01446 0.01465 1.58145 A17 2.03943 -0.00017 0.00000 0.01340 0.01330 2.05273 A18 1.77651 0.00011 0.00000 0.00291 0.00285 1.77936 A19 1.75438 0.00037 0.00000 -0.00692 -0.00693 1.74745 A20 1.97477 -0.00015 0.00000 0.00199 0.00156 1.97633 A21 2.13369 0.00019 0.00000 -0.00932 -0.00954 2.12416 A22 2.11337 0.00019 0.00000 -0.00554 -0.00563 2.10774 A23 1.44329 0.00135 0.00000 -0.03728 -0.03724 1.40605 A24 2.10300 -0.00009 0.00000 -0.00698 -0.00699 2.09601 A25 2.10537 0.00059 0.00000 -0.00053 -0.00055 2.10482 A26 2.05821 -0.00039 0.00000 0.00904 0.00904 2.06725 A27 2.05794 -0.00036 0.00000 0.00916 0.00917 2.06711 A28 2.10574 0.00056 0.00000 -0.00062 -0.00066 2.10508 A29 2.10300 -0.00008 0.00000 -0.00701 -0.00701 2.09599 A30 1.75069 0.00037 0.00000 -0.00544 -0.00547 1.74522 A31 1.77496 0.00018 0.00000 0.00614 0.00613 1.78109 A32 2.13533 0.00004 0.00000 -0.01025 -0.01055 2.12477 A33 2.11529 0.00020 0.00000 -0.00658 -0.00668 2.10861 A34 1.97370 0.00002 0.00000 0.00340 0.00296 1.97666 D1 -2.72954 -0.00039 0.00000 0.03728 0.03720 -2.69234 D2 0.00198 0.00004 0.00000 0.00068 0.00068 0.00265 D3 1.78532 -0.00025 0.00000 0.01755 0.01766 1.80297 D4 2.24685 -0.00040 0.00000 0.01422 0.01403 2.26088 D5 0.00073 0.00017 0.00000 -0.00265 -0.00265 -0.00191 D6 2.73225 0.00060 0.00000 -0.03926 -0.03917 2.69308 D7 -1.76760 0.00032 0.00000 -0.02238 -0.02219 -1.78979 D8 -1.30607 0.00016 0.00000 -0.02571 -0.02582 -1.33188 D9 1.76894 -0.00018 0.00000 0.01989 0.01970 1.78864 D10 -1.78273 0.00025 0.00000 -0.01672 -0.01682 -1.79955 D11 0.00061 -0.00004 0.00000 0.00016 0.00016 0.00077 D12 0.46214 -0.00020 0.00000 -0.00317 -0.00347 0.45867 D13 1.30618 -0.00012 0.00000 0.02422 0.02433 1.33051 D14 -2.24549 0.00031 0.00000 -0.01239 -0.01220 -2.25769 D15 -0.46215 0.00003 0.00000 0.00449 0.00478 -0.45737 D16 -0.00062 -0.00013 0.00000 0.00116 0.00115 0.00053 D17 0.94256 -0.00007 0.00000 -0.00453 -0.00453 0.93803 D18 -1.24111 -0.00047 0.00000 0.00308 0.00319 -1.23792 D19 -1.04730 0.00001 0.00000 -0.00469 -0.00490 -1.05220 D20 3.05221 -0.00038 0.00000 0.00291 0.00283 3.05504 D21 3.08769 -0.00023 0.00000 -0.00302 -0.00313 3.08456 D22 0.90402 -0.00063 0.00000 0.00458 0.00459 0.90861 D23 -0.87877 -0.00029 0.00000 0.01831 0.01818 -0.86059 D24 -0.90523 0.00068 0.00000 -0.00424 -0.00427 -0.90950 D25 -3.08901 0.00026 0.00000 0.00272 0.00283 -3.08618 D26 -3.05335 0.00041 0.00000 -0.00212 -0.00210 -3.05545 D27 1.04607 -0.00001 0.00000 0.00483 0.00499 1.05106 D28 1.24001 0.00050 0.00000 -0.00300 -0.00309 1.23692 D29 -0.94376 0.00008 0.00000 0.00395 0.00400 -0.93976 D30 1.36515 -0.00014 0.00000 0.02476 0.02479 1.38995 D31 -2.14256 0.00056 0.00000 -0.01301 -0.01302 -2.15558 D32 1.91017 0.00058 0.00000 0.00313 0.00309 1.91326 D33 -1.03261 -0.00003 0.00000 -0.00697 -0.00700 -1.03961 D34 -2.77012 -0.00061 0.00000 0.04610 0.04608 -2.72404 D35 0.57029 -0.00122 0.00000 0.03599 0.03599 0.60628 D36 -0.02306 0.00008 0.00000 0.00683 0.00684 -0.01622 D37 -2.96584 -0.00052 0.00000 -0.00328 -0.00325 -2.96910 D38 2.94530 0.00065 0.00000 0.01128 0.01133 2.95663 D39 -0.00306 0.00000 0.00000 0.00315 0.00315 0.00009 D40 -0.00247 0.00003 0.00000 0.00317 0.00317 0.00071 D41 -2.95082 -0.00062 0.00000 -0.00495 -0.00501 -2.95583 D42 1.03365 -0.00004 0.00000 0.00345 0.00346 1.03711 D43 -0.56545 0.00135 0.00000 -0.03730 -0.03728 -0.60273 D44 2.96313 0.00053 0.00000 0.00442 0.00439 2.96752 D45 -1.90971 -0.00068 0.00000 -0.00669 -0.00666 -1.91638 D46 2.77437 0.00071 0.00000 -0.04744 -0.04740 2.72697 D47 0.01977 -0.00010 0.00000 -0.00573 -0.00574 0.01403 Item Value Threshold Converged? Maximum Force 0.005450 0.000450 NO RMS Force 0.001202 0.000300 NO Maximum Displacement 0.046343 0.001800 NO RMS Displacement 0.010902 0.001200 NO Predicted change in Energy= 7.244093D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.735715 2.267587 0.016975 2 1 0 -1.601886 2.820840 -0.905096 3 1 0 -2.273706 2.811589 0.783577 4 6 0 -1.713475 0.884814 0.015213 5 1 0 -2.232006 0.321452 0.781149 6 1 0 -1.559578 0.338069 -0.907430 7 6 0 0.077607 3.009986 0.757093 8 1 0 -0.208926 2.641964 1.737552 9 1 0 -0.055726 4.078420 0.646294 10 6 0 0.966633 2.322360 -0.044685 11 1 0 1.533554 2.851190 -0.810385 12 6 0 0.990501 0.914041 -0.044923 13 1 0 1.575626 0.405104 -0.810490 14 6 0 0.125553 0.196265 0.756237 15 1 0 -0.176365 0.554823 1.735612 16 1 0 0.027016 -0.875690 0.644613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083611 0.000000 3 H 1.083075 1.817428 0.000000 4 C 1.382952 2.146536 2.148651 0.000000 5 H 2.148885 3.080164 2.490486 1.083009 0.000000 6 H 2.146762 2.483132 3.080225 1.083460 1.817619 7 C 2.094532 2.370515 2.359816 2.876580 3.544447 8 H 2.330585 2.992644 2.280823 2.884041 3.223714 9 H 2.549024 2.525654 2.557957 3.653151 4.343868 10 C 2.703606 2.754284 3.380112 3.041891 3.862244 11 H 3.422460 3.137017 4.127652 3.884771 4.807494 12 C 3.044367 3.331103 3.865507 2.704802 3.379070 13 H 3.888254 3.992657 4.811400 3.424922 4.127757 14 C 2.881180 3.554218 3.549240 2.098866 2.361012 15 H 2.884241 3.760356 3.224623 2.330530 2.278403 16 H 3.658051 4.326575 4.348408 2.554374 2.560268 6 7 8 9 10 6 H 0.000000 7 C 3.548260 0.000000 8 H 3.758739 1.085744 0.000000 9 H 4.320400 1.082407 1.810448 0.000000 10 C 3.326181 1.380596 2.158809 2.146257 0.000000 11 H 3.986560 2.145224 3.093864 2.480690 1.089659 12 C 2.752919 2.422724 2.757093 3.403773 1.408521 13 H 3.137418 3.389217 3.831539 4.275136 2.152487 14 C 2.372248 2.814130 2.656370 3.887941 2.422638 15 H 2.990975 2.655151 2.087396 3.690109 2.756826 16 H 2.529689 3.887633 3.691080 4.954801 3.403753 11 12 13 14 15 11 H 0.000000 12 C 2.152529 0.000000 13 H 2.446448 1.089716 0.000000 14 C 3.389012 1.380289 2.144985 0.000000 15 H 3.831347 2.158916 3.094273 1.085769 0.000000 16 H 4.275080 2.146369 2.481119 1.082246 1.810528 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456726 0.668988 -0.253505 2 1 0 -1.311883 1.222325 -1.173859 3 1 0 -2.004112 1.212807 0.506549 4 6 0 -1.434094 -0.713778 -0.255063 5 1 0 -1.961717 -1.277318 0.504507 6 1 0 -1.268883 -1.260435 -1.175800 7 6 0 0.347295 1.411836 0.508566 8 1 0 0.049003 1.043687 1.485463 9 1 0 0.215028 2.480240 0.396211 10 6 0 1.246156 0.724489 -0.282414 11 1 0 1.822171 1.253510 -1.041163 12 6 0 1.270404 -0.683823 -0.282431 13 1 0 1.864898 -1.192564 -1.040877 14 6 0 0.396004 -1.401873 0.508156 15 1 0 0.082146 -1.043445 1.483818 16 1 0 0.299115 -2.473847 0.395295 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4117909 3.8993700 2.4716368 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 144.2211928106 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 1\opt TS pm\opt_TS_02_after proposed structure.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000025 0.000762 -0.002511 Ang= 0.30 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) = 0.112693981746 A.U. after 15 cycles NFock= 14 Conv=0.28D-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 0.003866540 0.006326687 0.001668285 2 1 -0.000288498 -0.000022693 -0.000285070 3 1 -0.000473427 -0.000019764 -0.000012772 4 6 0.004005974 -0.006313916 0.001704367 5 1 -0.000494870 0.000016005 -0.000054248 6 1 -0.000319380 0.000009142 -0.000297224 7 6 -0.006680357 0.000738754 0.000607386 8 1 0.000392619 -0.000000853 0.000307784 9 1 0.000135643 0.000117815 0.000143495 10 6 0.002764865 -0.004077633 -0.002618986 11 1 0.000294190 0.000041316 0.000197747 12 6 0.002684327 0.004176679 -0.002656394 13 1 0.000286972 -0.000030287 0.000189917 14 6 -0.006784874 -0.000802973 0.000679558 15 1 0.000480742 -0.000042737 0.000303371 16 1 0.000129536 -0.000115541 0.000122784 ------------------------------------------------------------------- Cartesian Forces: Max 0.006784874 RMS 0.002388539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004992029 RMS 0.000961376 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 --- -0.07663 0.00172 0.00781 0.00909 0.01028 Eigenvalues --- 0.01300 0.01419 0.01517 0.01685 0.01917 Eigenvalues --- 0.02104 0.02376 0.02638 0.02839 0.03234 Eigenvalues --- 0.03386 0.04079 0.04411 0.04769 0.05434 Eigenvalues --- 0.05844 0.06225 0.06608 0.08085 0.09267 Eigenvalues --- 0.10754 0.10970 0.12142 0.21734 0.22609 Eigenvalues --- 0.24988 0.26082 0.26434 0.27078 0.27228 Eigenvalues --- 0.27325 0.27686 0.27910 0.39587 0.60341 Eigenvalues --- 0.61761 0.67953 Eigenvectors required to have negative eigenvalues: R9 R4 D43 D46 D35 1 0.54606 0.49609 0.22816 0.21194 -0.19187 A23 D34 D6 D1 R15 1 0.18350 -0.17782 0.15448 -0.14557 0.13382 RFO step: Lambda0=5.176302743D-04 Lambda=-1.48728061D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00594665 RMS(Int)= 0.00005508 Iteration 2 RMS(Cart)= 0.00004256 RMS(Int)= 0.00003084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04773 0.00020 0.00000 -0.00037 -0.00037 2.04736 R2 2.04672 0.00036 0.00000 -0.00023 -0.00024 2.04647 R3 2.61340 0.00499 0.00000 -0.00298 -0.00298 2.61042 R4 3.95809 -0.00279 0.00000 0.03822 0.03825 3.99634 R5 4.40417 -0.00075 0.00000 -0.00211 -0.00214 4.40203 R6 4.31013 -0.00012 0.00000 -0.01915 -0.01916 4.29097 R7 2.04659 0.00019 0.00000 -0.00034 -0.00034 2.04625 R8 2.04744 0.00020 0.00000 -0.00024 -0.00024 2.04721 R9 3.96628 -0.00320 0.00000 0.03441 0.03441 4.00070 R10 4.40406 -0.00050 0.00000 0.00396 0.00394 4.40800 R11 2.05176 0.00023 0.00000 -0.00037 -0.00031 2.05145 R12 2.04545 0.00008 0.00000 -0.00076 -0.00076 2.04469 R13 2.60895 0.00441 0.00000 -0.00224 -0.00224 2.60671 R14 2.05916 0.00003 0.00000 0.00014 0.00014 2.05930 R15 2.66172 -0.00189 0.00000 0.00485 0.00485 2.66657 R16 2.05926 0.00003 0.00000 0.00009 0.00009 2.05935 R17 2.60837 0.00450 0.00000 -0.00190 -0.00191 2.60646 R18 2.05181 0.00028 0.00000 -0.00045 -0.00042 2.05139 R19 2.04515 0.00009 0.00000 -0.00060 -0.00060 2.04454 A1 1.99017 0.00007 0.00000 0.00314 0.00301 1.99318 A2 2.10299 0.00002 0.00000 0.00302 0.00295 2.10594 A3 1.58359 0.00003 0.00000 -0.01186 -0.01181 1.57178 A4 2.05475 0.00022 0.00000 -0.01163 -0.01167 2.04308 A5 2.10726 -0.00020 0.00000 0.00275 0.00270 2.10996 A6 1.57270 0.00026 0.00000 -0.00920 -0.00920 1.56349 A7 1.91870 0.00001 0.00000 0.00002 0.00002 1.91872 A8 1.72240 -0.00021 0.00000 -0.00014 -0.00009 1.72231 A9 2.10774 -0.00016 0.00000 0.00273 0.00268 2.11043 A10 2.10358 0.00001 0.00000 0.00271 0.00265 2.10622 A11 1.91947 0.00000 0.00000 -0.00190 -0.00189 1.91758 A12 1.72262 -0.00021 0.00000 -0.00163 -0.00160 1.72102 A13 1.99080 0.00005 0.00000 0.00229 0.00221 1.99301 A14 1.56997 0.00019 0.00000 -0.00650 -0.00650 1.56347 A15 1.28706 0.00019 0.00000 -0.00534 -0.00534 1.28172 A16 1.58145 0.00005 0.00000 -0.00996 -0.00993 1.57151 A17 2.05273 0.00024 0.00000 -0.01040 -0.01042 2.04231 A18 1.77936 0.00010 0.00000 0.00398 0.00398 1.78334 A19 1.74745 -0.00037 0.00000 -0.00259 -0.00261 1.74484 A20 1.97633 0.00005 0.00000 0.00203 0.00197 1.97831 A21 2.12416 -0.00037 0.00000 0.00173 0.00162 2.12578 A22 2.10774 0.00009 0.00000 0.00334 0.00331 2.11105 A23 1.40605 -0.00092 0.00000 0.01754 0.01758 1.42363 A24 2.09601 0.00001 0.00000 0.00072 0.00071 2.09672 A25 2.10482 0.00006 0.00000 0.00274 0.00273 2.10755 A26 2.06725 -0.00006 0.00000 -0.00230 -0.00230 2.06495 A27 2.06711 -0.00008 0.00000 -0.00231 -0.00232 2.06479 A28 2.10508 0.00009 0.00000 0.00264 0.00262 2.10771 A29 2.09599 0.00000 0.00000 0.00073 0.00073 2.09673 A30 1.74522 -0.00032 0.00000 -0.00175 -0.00177 1.74346 A31 1.78109 0.00007 0.00000 0.00121 0.00121 1.78230 A32 2.12477 -0.00041 0.00000 0.00085 0.00080 2.12557 A33 2.10861 0.00002 0.00000 0.00278 0.00277 2.11138 A34 1.97666 0.00002 0.00000 0.00211 0.00206 1.97872 D1 -2.69234 0.00024 0.00000 -0.02175 -0.02177 -2.71410 D2 0.00265 0.00000 0.00000 -0.00102 -0.00102 0.00163 D3 1.80297 0.00008 0.00000 -0.01358 -0.01357 1.78940 D4 2.26088 0.00014 0.00000 -0.01462 -0.01465 2.24623 D5 -0.00191 -0.00005 0.00000 0.00200 0.00200 0.00009 D6 2.69308 -0.00029 0.00000 0.02273 0.02275 2.71582 D7 -1.78979 -0.00021 0.00000 0.01018 0.01019 -1.77959 D8 -1.33188 -0.00014 0.00000 0.00913 0.00912 -1.32276 D9 1.78864 0.00018 0.00000 -0.00827 -0.00830 1.78034 D10 -1.79955 -0.00006 0.00000 0.01246 0.01245 -1.78711 D11 0.00077 0.00002 0.00000 -0.00009 -0.00011 0.00066 D12 0.45867 0.00009 0.00000 -0.00114 -0.00118 0.45749 D13 1.33051 0.00011 0.00000 -0.00802 -0.00800 1.32251 D14 -2.25769 -0.00013 0.00000 0.01271 0.01275 -2.24494 D15 -0.45737 -0.00005 0.00000 0.00015 0.00020 -0.45717 D16 0.00053 0.00001 0.00000 -0.00090 -0.00088 -0.00034 D17 0.93803 0.00006 0.00000 0.00438 0.00439 0.94242 D18 -1.23792 0.00007 0.00000 0.00030 0.00034 -1.23758 D19 -1.05220 -0.00001 0.00000 0.00147 0.00144 -1.05076 D20 3.05504 0.00000 0.00000 -0.00261 -0.00261 3.05243 D21 3.08456 0.00009 0.00000 0.00246 0.00245 3.08701 D22 0.90861 0.00011 0.00000 -0.00162 -0.00160 0.90702 D23 -0.86059 0.00029 0.00000 -0.01024 -0.01019 -0.87078 D24 -0.90950 -0.00013 0.00000 0.00116 0.00115 -0.90835 D25 -3.08618 -0.00005 0.00000 -0.00162 -0.00161 -3.08779 D26 -3.05545 -0.00003 0.00000 0.00145 0.00145 -3.05400 D27 1.05106 0.00004 0.00000 -0.00134 -0.00131 1.04975 D28 1.23692 -0.00009 0.00000 -0.00073 -0.00074 1.23617 D29 -0.93976 -0.00002 0.00000 -0.00352 -0.00351 -0.94327 D30 1.38995 0.00027 0.00000 -0.00439 -0.00440 1.38555 D31 -2.15558 -0.00030 0.00000 0.01454 0.01452 -2.14106 D32 1.91326 -0.00010 0.00000 0.00737 0.00735 1.92061 D33 -1.03961 -0.00015 0.00000 0.00046 0.00043 -1.03919 D34 -2.72404 0.00063 0.00000 -0.01711 -0.01710 -2.74113 D35 0.60628 0.00058 0.00000 -0.02402 -0.02402 0.58226 D36 -0.01622 0.00001 0.00000 0.00289 0.00290 -0.01333 D37 -2.96910 -0.00005 0.00000 -0.00402 -0.00402 -2.97312 D38 2.95663 0.00005 0.00000 0.00499 0.00498 2.96161 D39 0.00009 -0.00002 0.00000 -0.00155 -0.00155 -0.00146 D40 0.00071 -0.00001 0.00000 -0.00212 -0.00212 -0.00142 D41 -2.95583 -0.00008 0.00000 -0.00866 -0.00866 -2.96449 D42 1.03711 0.00030 0.00000 0.00333 0.00335 1.04045 D43 -0.60273 -0.00084 0.00000 0.02128 0.02128 -0.58145 D44 2.96752 0.00017 0.00000 0.00474 0.00474 2.97226 D45 -1.91638 0.00023 0.00000 -0.00300 -0.00299 -1.91937 D46 2.72697 -0.00091 0.00000 0.01495 0.01494 2.74191 D47 0.01403 0.00010 0.00000 -0.00159 -0.00160 0.01243 Item Value Threshold Converged? Maximum Force 0.004992 0.000450 NO RMS Force 0.000961 0.000300 NO Maximum Displacement 0.022860 0.001800 NO RMS Displacement 0.005947 0.001200 NO Predicted change in Energy= 1.860577D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.747436 2.265535 0.014696 2 1 0 -1.603344 2.821397 -0.904024 3 1 0 -2.274878 2.812419 0.786379 4 6 0 -1.725572 0.884332 0.013184 5 1 0 -2.235273 0.318974 0.783307 6 1 0 -1.562523 0.335122 -0.906271 7 6 0 0.085162 3.014839 0.757922 8 1 0 -0.217108 2.639522 1.730676 9 1 0 -0.045191 4.083652 0.651235 10 6 0 0.968872 2.324195 -0.045102 11 1 0 1.539911 2.850842 -0.809351 12 6 0 0.991674 0.913290 -0.046038 13 1 0 1.578394 0.406503 -0.811877 14 6 0 0.132102 0.193292 0.757175 15 1 0 -0.181181 0.557754 1.730536 16 1 0 0.035497 -0.878855 0.648859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083416 0.000000 3 H 1.082946 1.818929 0.000000 4 C 1.381376 2.146725 2.148741 0.000000 5 H 2.148918 3.083592 2.493761 1.082827 0.000000 6 H 2.146827 2.486611 3.083751 1.083336 1.818662 7 C 2.114771 2.377086 2.368875 2.893519 3.557071 8 H 2.329454 2.982678 2.270684 2.882001 3.217986 9 H 2.570675 2.537708 2.570175 3.669664 4.357373 10 C 2.717599 2.757037 3.384027 3.055590 3.869589 11 H 3.439228 3.144818 4.135268 3.899629 4.816527 12 C 3.055320 3.333337 3.869105 2.718046 3.384408 13 H 3.898764 3.995454 4.815657 3.438784 4.134771 14 C 2.894500 3.560659 3.557279 2.117077 2.370854 15 H 2.883362 3.753336 3.218465 2.332615 2.274545 16 H 3.669905 4.334641 4.356862 2.571824 2.570850 6 7 8 9 10 6 H 0.000000 7 C 3.558833 0.000000 8 H 3.751518 1.085578 0.000000 9 H 4.333544 1.082005 1.811149 0.000000 10 C 3.332564 1.379413 2.158557 2.146835 0.000000 11 H 3.995415 2.144653 3.095724 2.483079 1.089734 12 C 2.756484 2.425825 2.756401 3.407709 1.411090 13 H 3.143145 3.390786 3.830766 4.277633 2.153370 14 C 2.378849 2.821938 2.655879 3.895839 2.425815 15 H 2.985033 2.655972 2.082078 3.689897 2.756053 16 H 2.538866 3.895538 3.689595 4.963163 3.407682 11 12 13 14 15 11 H 0.000000 12 C 2.153444 0.000000 13 H 2.444643 1.089762 0.000000 14 C 3.390944 1.379280 2.144561 0.000000 15 H 3.830331 2.158289 3.095617 1.085546 0.000000 16 H 4.277883 2.146844 2.483229 1.081926 1.811303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458849 0.686878 -0.253413 2 1 0 -1.297609 1.240349 -1.170726 3 1 0 -1.987000 1.241144 0.512498 4 6 0 -1.455550 -0.694494 -0.254284 5 1 0 -1.980907 -1.252610 0.510583 6 1 0 -1.290211 -1.246250 -1.171805 7 6 0 0.375718 1.411799 0.508894 8 1 0 0.058180 1.041006 1.478514 9 1 0 0.260885 2.482221 0.400520 10 6 0 1.258481 0.708982 -0.284553 11 1 0 1.844584 1.227568 -1.042888 12 6 0 1.262313 -0.702103 -0.284830 13 1 0 1.850211 -1.217068 -1.044283 14 6 0 0.384708 -1.410125 0.509479 15 1 0 0.066103 -1.041057 1.479370 16 1 0 0.274839 -2.480923 0.400467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3983682 3.8645343 2.4539947 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 144.0365718872 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 1\opt TS pm\opt_TS_02_after proposed structure.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.000200 -0.000995 0.006810 Ang= 0.79 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) = 0.112860181831 A.U. after 14 cycles NFock= 13 Conv=0.21D-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 -0.000510181 -0.000176843 -0.000229963 2 1 0.000062834 -0.000008007 0.000051879 3 1 0.000046052 -0.000004828 -0.000038762 4 6 -0.000386000 0.000177431 -0.000165257 5 1 0.000092635 0.000003434 0.000013820 6 1 0.000067114 0.000010786 0.000038786 7 6 0.000408701 0.000102296 0.000246394 8 1 0.000074309 -0.000000654 0.000033470 9 1 -0.000067985 -0.000045887 -0.000038947 10 6 -0.000032184 0.000451137 -0.000009722 11 1 -0.000021376 0.000010324 -0.000021316 12 6 0.000034304 -0.000439692 -0.000035355 13 1 0.000000062 -0.000012557 -0.000004173 14 6 0.000293474 -0.000085167 0.000186351 15 1 -0.000012459 -0.000006631 -0.000012411 16 1 -0.000049299 0.000024857 -0.000014794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510181 RMS 0.000168567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000411717 RMS 0.000063714 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08351 0.00173 0.00801 0.00933 0.01031 Eigenvalues --- 0.01321 0.01454 0.01526 0.01709 0.01900 Eigenvalues --- 0.02106 0.02430 0.02639 0.02876 0.03326 Eigenvalues --- 0.03449 0.04111 0.04409 0.04748 0.05440 Eigenvalues --- 0.05849 0.06208 0.06616 0.08088 0.09234 Eigenvalues --- 0.10755 0.10971 0.12143 0.21752 0.22622 Eigenvalues --- 0.24993 0.26082 0.26434 0.27080 0.27228 Eigenvalues --- 0.27322 0.27686 0.27910 0.39533 0.60344 Eigenvalues --- 0.61754 0.67800 Eigenvectors required to have negative eigenvalues: R9 R4 D43 D46 D35 1 0.54563 0.50094 0.22320 0.20972 -0.18882 A23 D34 D6 D1 R15 1 0.18672 -0.17685 0.15349 -0.14348 0.14301 RFO step: Lambda0=2.430834294D-06 Lambda=-2.42376407D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116442 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04736 -0.00004 0.00000 -0.00013 -0.00013 2.04723 R2 2.04647 -0.00008 0.00000 -0.00023 -0.00023 2.04624 R3 2.61042 -0.00008 0.00000 0.00075 0.00075 2.61117 R4 3.99634 0.00027 0.00000 -0.00118 -0.00118 3.99516 R5 4.40203 0.00012 0.00000 0.00496 0.00496 4.40699 R6 4.29097 0.00006 0.00000 0.00646 0.00646 4.29743 R7 2.04625 -0.00004 0.00000 -0.00010 -0.00010 2.04615 R8 2.04721 -0.00003 0.00000 -0.00004 -0.00004 2.04717 R9 4.00070 0.00025 0.00000 -0.00348 -0.00348 3.99721 R10 4.40800 0.00005 0.00000 0.00017 0.00017 4.40818 R11 2.05145 -0.00002 0.00000 -0.00001 -0.00001 2.05144 R12 2.04469 -0.00003 0.00000 -0.00015 -0.00015 2.04454 R13 2.60671 -0.00002 0.00000 0.00074 0.00074 2.60745 R14 2.05930 0.00001 0.00000 -0.00015 -0.00015 2.05915 R15 2.66657 0.00041 0.00000 0.00016 0.00016 2.66673 R16 2.05935 0.00001 0.00000 -0.00018 -0.00018 2.05917 R17 2.60646 0.00001 0.00000 0.00084 0.00084 2.60730 R18 2.05139 -0.00002 0.00000 0.00002 0.00002 2.05140 R19 2.04454 -0.00002 0.00000 -0.00005 -0.00005 2.04449 A1 1.99318 0.00000 0.00000 0.00019 0.00019 1.99337 A2 2.10594 0.00002 0.00000 -0.00022 -0.00022 2.10572 A3 1.57178 -0.00001 0.00000 0.00056 0.00056 1.57234 A4 2.04308 -0.00003 0.00000 0.00029 0.00029 2.04337 A5 2.10996 0.00000 0.00000 0.00013 0.00013 2.11009 A6 1.56349 -0.00003 0.00000 0.00006 0.00006 1.56355 A7 1.91872 0.00000 0.00000 -0.00077 -0.00077 1.91795 A8 1.72231 0.00000 0.00000 -0.00122 -0.00121 1.72110 A9 2.11043 0.00000 0.00000 -0.00017 -0.00017 2.11026 A10 2.10622 0.00001 0.00000 -0.00040 -0.00040 2.10582 A11 1.91758 0.00003 0.00000 0.00022 0.00022 1.91781 A12 1.72102 0.00002 0.00000 -0.00005 -0.00005 1.72097 A13 1.99301 0.00000 0.00000 0.00040 0.00040 1.99341 A14 1.56347 -0.00004 0.00000 0.00000 0.00000 1.56347 A15 1.28172 -0.00003 0.00000 0.00016 0.00016 1.28188 A16 1.57151 -0.00002 0.00000 0.00029 0.00029 1.57180 A17 2.04231 -0.00004 0.00000 0.00041 0.00041 2.04272 A18 1.78334 -0.00004 0.00000 -0.00226 -0.00226 1.78108 A19 1.74484 0.00003 0.00000 -0.00050 -0.00050 1.74434 A20 1.97831 0.00001 0.00000 0.00034 0.00035 1.97865 A21 2.12578 0.00003 0.00000 -0.00061 -0.00061 2.12516 A22 2.11105 -0.00001 0.00000 0.00013 0.00013 2.11118 A23 1.42363 0.00005 0.00000 -0.00349 -0.00349 1.42014 A24 2.09672 0.00001 0.00000 0.00020 0.00020 2.09692 A25 2.10755 -0.00004 0.00000 -0.00079 -0.00079 2.10677 A26 2.06495 0.00003 0.00000 0.00050 0.00050 2.06544 A27 2.06479 0.00004 0.00000 0.00062 0.00062 2.06542 A28 2.10771 -0.00006 0.00000 -0.00093 -0.00093 2.10678 A29 2.09673 0.00002 0.00000 0.00022 0.00022 2.09695 A30 1.74346 0.00004 0.00000 0.00046 0.00046 1.74391 A31 1.78230 -0.00003 0.00000 -0.00098 -0.00098 1.78132 A32 2.12557 0.00003 0.00000 -0.00032 -0.00032 2.12525 A33 2.11138 -0.00001 0.00000 -0.00007 -0.00007 2.11131 A34 1.97872 0.00001 0.00000 -0.00007 -0.00007 1.97865 D1 -2.71410 -0.00005 0.00000 -0.00039 -0.00039 -2.71449 D2 0.00163 0.00000 0.00000 -0.00077 -0.00077 0.00086 D3 1.78940 -0.00001 0.00000 -0.00046 -0.00046 1.78895 D4 2.24623 -0.00002 0.00000 -0.00054 -0.00054 2.24569 D5 0.00009 0.00000 0.00000 -0.00007 -0.00007 0.00001 D6 2.71582 0.00004 0.00000 -0.00046 -0.00046 2.71536 D7 -1.77959 0.00004 0.00000 -0.00014 -0.00014 -1.77973 D8 -1.32276 0.00002 0.00000 -0.00023 -0.00023 -1.32299 D9 1.78034 -0.00004 0.00000 -0.00046 -0.00046 1.77988 D10 -1.78711 0.00000 0.00000 -0.00085 -0.00085 -1.78795 D11 0.00066 0.00000 0.00000 -0.00053 -0.00053 0.00013 D12 0.45749 -0.00002 0.00000 -0.00061 -0.00061 0.45688 D13 1.32251 -0.00002 0.00000 0.00044 0.00044 1.32295 D14 -2.24494 0.00003 0.00000 0.00005 0.00005 -2.24489 D15 -0.45717 0.00002 0.00000 0.00037 0.00037 -0.45680 D16 -0.00034 0.00001 0.00000 0.00029 0.00029 -0.00006 D17 0.94242 0.00000 0.00000 0.00105 0.00105 0.94347 D18 -1.23758 0.00002 0.00000 0.00192 0.00192 -1.23566 D19 -1.05076 0.00000 0.00000 0.00086 0.00086 -1.04990 D20 3.05243 0.00002 0.00000 0.00173 0.00173 3.05416 D21 3.08701 0.00002 0.00000 0.00087 0.00087 3.08788 D22 0.90702 0.00003 0.00000 0.00174 0.00174 0.90876 D23 -0.87078 -0.00004 0.00000 -0.00036 -0.00036 -0.87114 D24 -0.90835 -0.00003 0.00000 -0.00059 -0.00059 -0.90893 D25 -3.08779 -0.00003 0.00000 -0.00033 -0.00033 -3.08812 D26 -3.05400 -0.00002 0.00000 -0.00045 -0.00045 -3.05445 D27 1.04975 -0.00001 0.00000 -0.00019 -0.00019 1.04956 D28 1.23617 -0.00002 0.00000 -0.00085 -0.00085 1.23533 D29 -0.94327 -0.00001 0.00000 -0.00059 -0.00059 -0.94385 D30 1.38555 -0.00005 0.00000 -0.00117 -0.00117 1.38438 D31 -2.14106 0.00002 0.00000 -0.00149 -0.00149 -2.14254 D32 1.92061 0.00000 0.00000 -0.00224 -0.00225 1.91836 D33 -1.03919 0.00001 0.00000 -0.00171 -0.00171 -1.04090 D34 -2.74113 -0.00005 0.00000 0.00117 0.00117 -2.73997 D35 0.58226 -0.00003 0.00000 0.00170 0.00170 0.58396 D36 -0.01333 0.00003 0.00000 0.00085 0.00085 -0.01247 D37 -2.97312 0.00004 0.00000 0.00138 0.00138 -2.97174 D38 2.96161 0.00000 0.00000 0.00093 0.00093 2.96254 D39 -0.00146 0.00001 0.00000 0.00146 0.00146 0.00000 D40 -0.00142 0.00001 0.00000 0.00148 0.00148 0.00006 D41 -2.96449 0.00003 0.00000 0.00201 0.00201 -2.96248 D42 1.04045 -0.00003 0.00000 -0.00003 -0.00003 1.04043 D43 -0.58145 0.00005 0.00000 -0.00234 -0.00234 -0.58379 D44 2.97226 -0.00004 0.00000 -0.00095 -0.00095 2.97130 D45 -1.91937 -0.00001 0.00000 0.00047 0.00047 -1.91890 D46 2.74191 0.00006 0.00000 -0.00183 -0.00184 2.74007 D47 0.01243 -0.00003 0.00000 -0.00045 -0.00045 0.01198 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.004784 0.001800 NO RMS Displacement 0.001164 0.001200 YES Predicted change in Energy= 3.553021D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.746900 2.265816 0.014223 2 1 0 -1.602194 2.821208 -0.904603 3 1 0 -2.274759 2.812850 0.785341 4 6 0 -1.724679 0.884221 0.013127 5 1 0 -2.234590 0.319145 0.783247 6 1 0 -1.561435 0.335161 -0.906358 7 6 0 0.084855 3.014054 0.758830 8 1 0 -0.214577 2.638335 1.732303 9 1 0 -0.047494 4.082522 0.651949 10 6 0 0.968597 2.324250 -0.045551 11 1 0 1.538152 2.851356 -0.810479 12 6 0 0.991733 0.913267 -0.046314 13 1 0 1.578310 0.405967 -0.811785 14 6 0 0.131151 0.194023 0.757259 15 1 0 -0.180587 0.558651 1.731065 16 1 0 0.033524 -0.878013 0.649051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083348 0.000000 3 H 1.082822 1.818880 0.000000 4 C 1.381773 2.146893 2.149071 0.000000 5 H 2.149132 3.083680 2.494029 1.082777 0.000000 6 H 2.146926 2.486382 3.083766 1.083314 1.818834 7 C 2.114149 2.377044 2.368325 2.892520 3.555694 8 H 2.332077 2.985331 2.274103 2.883208 3.218665 9 H 2.568092 2.535914 2.567210 3.667447 4.354726 10 C 2.716783 2.755704 3.383558 3.054646 3.868819 11 H 3.437230 3.141901 4.133571 3.897950 4.815147 12 C 3.055022 3.332470 3.869113 2.717218 3.383831 13 H 3.898506 3.994698 4.815604 3.437870 4.133991 14 C 2.893355 3.559266 3.556324 2.115233 2.369190 15 H 2.883625 3.753249 3.218907 2.332708 2.274786 16 H 3.668320 4.332857 4.355366 2.569270 2.568178 6 7 8 9 10 6 H 0.000000 7 C 3.558032 0.000000 8 H 3.752488 1.085575 0.000000 9 H 4.331634 1.081926 1.811286 0.000000 10 C 3.331445 1.379803 2.158544 2.147199 0.000000 11 H 3.993478 2.145057 3.095670 2.483694 1.089655 12 C 2.755458 2.425694 2.755816 3.407600 1.411173 13 H 3.141967 3.391070 3.830182 4.278179 2.153759 14 C 2.377475 2.820411 2.654222 3.894024 2.425631 15 H 2.985412 2.654186 2.079962 3.687800 2.755781 16 H 2.536727 3.893953 3.687776 4.961197 3.407539 11 12 13 14 15 11 H 0.000000 12 C 2.153767 0.000000 13 H 2.445719 1.089666 0.000000 14 C 3.390999 1.379726 2.145016 0.000000 15 H 3.830145 2.158510 3.095662 1.085556 0.000000 16 H 4.278122 2.147180 2.483750 1.081897 1.811243 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458474 0.686743 -0.253917 2 1 0 -1.296757 1.239712 -1.171367 3 1 0 -1.987184 1.241083 0.511379 4 6 0 -1.454473 -0.695025 -0.254268 5 1 0 -1.979900 -1.252936 0.510628 6 1 0 -1.288786 -1.246657 -1.171775 7 6 0 0.375028 1.411134 0.509730 8 1 0 0.060400 1.039891 1.480122 9 1 0 0.257923 2.481201 0.401063 10 6 0 1.258037 0.709327 -0.285014 11 1 0 1.842544 1.228486 -1.044075 12 6 0 1.262562 -0.701839 -0.285013 13 1 0 1.850447 -1.217220 -1.044056 14 6 0 0.384126 -1.409262 0.509687 15 1 0 0.066959 -1.040060 1.480010 16 1 0 0.273512 -2.479972 0.400847 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993308 3.8661931 2.4556803 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 144.0483087456 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 1\opt TS pm\opt_TS_02_after proposed structure.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000042 -0.000117 Ang= 0.01 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) = 0.112860275783 A.U. after 11 cycles NFock= 10 Conv=0.43D-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 -0.000025254 -0.000068555 -0.000006848 2 1 -0.000007140 -0.000004034 0.000004694 3 1 -0.000036420 -0.000007117 -0.000024486 4 6 0.000002366 0.000057860 -0.000004061 5 1 -0.000015892 0.000003103 -0.000009043 6 1 -0.000019088 0.000002215 -0.000002789 7 6 0.000057283 -0.000010663 -0.000021750 8 1 0.000029184 0.000010444 0.000015479 9 1 0.000016346 0.000002062 0.000002341 10 6 -0.000030487 -0.000005258 0.000027358 11 1 0.000004786 0.000002895 0.000006375 12 6 -0.000023775 0.000024838 0.000003903 13 1 0.000001131 -0.000002421 0.000003715 14 6 0.000023718 0.000005332 0.000000517 15 1 0.000012490 -0.000006432 0.000006451 16 1 0.000010750 -0.000004269 -0.000001858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068555 RMS 0.000020842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054331 RMS 0.000010878 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08154 0.00162 0.00777 0.00890 0.01015 Eigenvalues --- 0.01336 0.01430 0.01545 0.01686 0.01911 Eigenvalues --- 0.02104 0.02447 0.02634 0.02855 0.03340 Eigenvalues --- 0.03477 0.04135 0.04413 0.04701 0.05439 Eigenvalues --- 0.05848 0.06180 0.06594 0.08078 0.09167 Eigenvalues --- 0.10749 0.10971 0.12143 0.21750 0.22620 Eigenvalues --- 0.24993 0.26082 0.26437 0.27079 0.27227 Eigenvalues --- 0.27322 0.27686 0.27911 0.39632 0.60349 Eigenvalues --- 0.61753 0.67950 Eigenvectors required to have negative eigenvalues: R9 R4 D43 D46 D35 1 0.54258 0.50280 0.21917 0.20699 -0.18850 A23 D34 D6 D1 R15 1 0.18167 -0.17685 0.15790 -0.14783 0.14450 RFO step: Lambda0=1.662256478D-08 Lambda=-1.52342428D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029235 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04723 -0.00001 0.00000 -0.00002 -0.00002 2.04721 R2 2.04624 -0.00001 0.00000 -0.00004 -0.00004 2.04620 R3 2.61117 -0.00005 0.00000 0.00000 0.00000 2.61117 R4 3.99516 0.00004 0.00000 0.00086 0.00086 3.99602 R5 4.40699 0.00002 0.00000 0.00065 0.00065 4.40764 R6 4.29743 0.00002 0.00000 0.00142 0.00142 4.29885 R7 2.04615 0.00000 0.00000 0.00002 0.00002 2.04617 R8 2.04717 0.00000 0.00000 0.00002 0.00002 2.04718 R9 3.99721 0.00002 0.00000 -0.00067 -0.00067 3.99654 R10 4.40818 0.00002 0.00000 0.00011 0.00011 4.40829 R11 2.05144 0.00000 0.00000 -0.00003 -0.00003 2.05141 R12 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R13 2.60745 -0.00005 0.00000 -0.00003 -0.00003 2.60742 R14 2.05915 0.00000 0.00000 0.00002 0.00002 2.05917 R15 2.66673 -0.00003 0.00000 -0.00013 -0.00013 2.66660 R16 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R17 2.60730 -0.00002 0.00000 0.00008 0.00008 2.60738 R18 2.05140 -0.00001 0.00000 -0.00001 -0.00001 2.05140 R19 2.04449 0.00000 0.00000 0.00003 0.00003 2.04452 A1 1.99337 0.00000 0.00000 -0.00005 -0.00005 1.99332 A2 2.10572 0.00000 0.00000 -0.00002 -0.00002 2.10571 A3 1.57234 0.00000 0.00000 -0.00025 -0.00025 1.57209 A4 2.04337 0.00000 0.00000 -0.00030 -0.00030 2.04307 A5 2.11009 0.00000 0.00000 0.00005 0.00005 2.11014 A6 1.56355 0.00001 0.00000 0.00028 0.00028 1.56383 A7 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A8 1.72110 0.00001 0.00000 -0.00001 -0.00001 1.72108 A9 2.11026 0.00000 0.00000 -0.00010 -0.00010 2.11016 A10 2.10582 -0.00001 0.00000 -0.00007 -0.00007 2.10575 A11 1.91781 0.00000 0.00000 0.00003 0.00003 1.91784 A12 1.72097 0.00000 0.00000 0.00016 0.00016 1.72113 A13 1.99341 0.00000 0.00000 -0.00009 -0.00009 1.99332 A14 1.56347 0.00001 0.00000 0.00049 0.00049 1.56396 A15 1.28188 0.00000 0.00000 0.00038 0.00038 1.28225 A16 1.57180 0.00001 0.00000 0.00013 0.00013 1.57193 A17 2.04272 0.00000 0.00000 0.00009 0.00009 2.04281 A18 1.78108 0.00001 0.00000 0.00038 0.00038 1.78146 A19 1.74434 0.00000 0.00000 -0.00024 -0.00024 1.74410 A20 1.97865 0.00000 0.00000 -0.00005 -0.00005 1.97860 A21 2.12516 0.00001 0.00000 0.00006 0.00006 2.12522 A22 2.11118 -0.00001 0.00000 -0.00004 -0.00004 2.11115 A23 1.42014 0.00001 0.00000 0.00000 0.00000 1.42014 A24 2.09692 0.00000 0.00000 -0.00005 -0.00005 2.09686 A25 2.10677 0.00000 0.00000 0.00005 0.00005 2.10682 A26 2.06544 0.00000 0.00000 0.00002 0.00002 2.06546 A27 2.06542 0.00000 0.00000 0.00002 0.00002 2.06543 A28 2.10678 0.00001 0.00000 0.00008 0.00008 2.10685 A29 2.09695 -0.00001 0.00000 -0.00009 -0.00009 2.09686 A30 1.74391 0.00000 0.00000 0.00010 0.00010 1.74402 A31 1.78132 0.00001 0.00000 -0.00003 -0.00003 1.78129 A32 2.12525 0.00000 0.00000 -0.00001 -0.00001 2.12524 A33 2.11131 0.00000 0.00000 -0.00014 -0.00014 2.11117 A34 1.97865 0.00000 0.00000 -0.00002 -0.00002 1.97863 D1 -2.71449 0.00001 0.00000 -0.00001 -0.00001 -2.71450 D2 0.00086 0.00000 0.00000 -0.00076 -0.00076 0.00010 D3 1.78895 0.00000 0.00000 -0.00061 -0.00061 1.78834 D4 2.24569 0.00000 0.00000 -0.00054 -0.00054 2.24515 D5 0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00006 D6 2.71536 -0.00001 0.00000 -0.00082 -0.00082 2.71455 D7 -1.77973 -0.00001 0.00000 -0.00067 -0.00067 -1.78040 D8 -1.32299 -0.00001 0.00000 -0.00060 -0.00060 -1.32359 D9 1.77988 0.00001 0.00000 0.00031 0.00031 1.78019 D10 -1.78795 0.00000 0.00000 -0.00044 -0.00044 -1.78839 D11 0.00013 0.00000 0.00000 -0.00029 -0.00029 -0.00016 D12 0.45688 0.00000 0.00000 -0.00023 -0.00023 0.45665 D13 1.32295 0.00001 0.00000 0.00041 0.00041 1.32336 D14 -2.24489 0.00000 0.00000 -0.00033 -0.00033 -2.24522 D15 -0.45680 0.00000 0.00000 -0.00018 -0.00018 -0.45698 D16 -0.00006 0.00000 0.00000 -0.00012 -0.00012 -0.00018 D17 0.94347 0.00000 0.00000 0.00031 0.00031 0.94377 D18 -1.23566 0.00000 0.00000 0.00030 0.00030 -1.23536 D19 -1.04990 0.00000 0.00000 0.00035 0.00035 -1.04955 D20 3.05416 0.00000 0.00000 0.00034 0.00034 3.05450 D21 3.08788 0.00000 0.00000 0.00018 0.00018 3.08806 D22 0.90876 0.00000 0.00000 0.00017 0.00017 0.90893 D23 -0.87114 0.00000 0.00000 -0.00020 -0.00020 -0.87134 D24 -0.90893 0.00001 0.00000 0.00026 0.00026 -0.90867 D25 -3.08812 0.00001 0.00000 0.00038 0.00038 -3.08773 D26 -3.05445 0.00000 0.00000 0.00015 0.00015 -3.05430 D27 1.04956 0.00000 0.00000 0.00027 0.00027 1.04983 D28 1.23533 0.00000 0.00000 0.00024 0.00024 1.23557 D29 -0.94385 0.00000 0.00000 0.00036 0.00036 -0.94349 D30 1.38438 0.00001 0.00000 0.00044 0.00044 1.38482 D31 -2.14254 0.00001 0.00000 0.00036 0.00036 -2.14218 D32 1.91836 0.00001 0.00000 0.00036 0.00036 1.91872 D33 -1.04090 0.00001 0.00000 0.00027 0.00027 -1.04063 D34 -2.73997 0.00000 0.00000 0.00016 0.00016 -2.73981 D35 0.58396 0.00000 0.00000 0.00007 0.00007 0.58403 D36 -0.01247 0.00000 0.00000 0.00007 0.00007 -0.01241 D37 -2.97174 0.00000 0.00000 -0.00002 -0.00002 -2.97175 D38 2.96254 0.00000 0.00000 -0.00014 -0.00014 2.96240 D39 0.00000 0.00000 0.00000 -0.00017 -0.00017 -0.00017 D40 0.00006 0.00000 0.00000 -0.00022 -0.00022 -0.00016 D41 -2.96248 -0.00001 0.00000 -0.00024 -0.00024 -2.96273 D42 1.04043 0.00000 0.00000 0.00027 0.00027 1.04070 D43 -0.58379 0.00000 0.00000 -0.00025 -0.00025 -0.58404 D44 2.97130 0.00001 0.00000 0.00025 0.00025 2.97155 D45 -1.91890 0.00000 0.00000 0.00023 0.00023 -1.91866 D46 2.74007 0.00000 0.00000 -0.00029 -0.00029 2.73979 D47 0.01198 0.00000 0.00000 0.00021 0.00021 0.01220 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000947 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-6.786011D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = -0.0001 ! ! R4 R(1,7) 2.1141 -DE/DX = 0.0 ! ! R5 R(1,8) 2.3321 -DE/DX = 0.0 ! ! R6 R(3,8) 2.2741 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R9 R(4,14) 2.1152 -DE/DX = 0.0 ! ! R10 R(4,15) 2.3327 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0856 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R13 R(7,10) 1.3798 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R15 R(10,12) 1.4112 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3797 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0856 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2117 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6489 -DE/DX = 0.0 ! ! A3 A(2,1,7) 90.0884 -DE/DX = 0.0 ! ! A4 A(2,1,8) 117.0765 -DE/DX = 0.0 ! ! A5 A(3,1,4) 120.8993 -DE/DX = 0.0 ! ! A6 A(3,1,7) 89.585 -DE/DX = 0.0 ! ! A7 A(4,1,7) 109.8903 -DE/DX = 0.0 ! ! A8 A(4,1,8) 98.6115 -DE/DX = 0.0 ! ! A9 A(1,4,5) 120.9088 -DE/DX = 0.0 ! ! A10 A(1,4,6) 120.6548 -DE/DX = 0.0 ! ! A11 A(1,4,14) 109.8822 -DE/DX = 0.0 ! ! A12 A(1,4,15) 98.6043 -DE/DX = 0.0 ! ! A13 A(5,4,6) 114.2138 -DE/DX = 0.0 ! ! A14 A(5,4,14) 89.5803 -DE/DX = 0.0 ! ! A15 A(5,4,15) 73.4462 -DE/DX = 0.0 ! ! A16 A(6,4,14) 90.0576 -DE/DX = 0.0 ! ! A17 A(6,4,15) 117.0391 -DE/DX = 0.0 ! ! A18 A(1,7,9) 102.0483 -DE/DX = 0.0 ! ! A19 A(1,7,10) 99.9434 -DE/DX = 0.0 ! ! A20 A(8,7,9) 113.3684 -DE/DX = 0.0 ! ! A21 A(8,7,10) 121.7629 -DE/DX = 0.0 ! ! A22 A(9,7,10) 120.962 -DE/DX = 0.0 ! ! A23 A(3,8,7) 81.3679 -DE/DX = 0.0 ! ! A24 A(7,10,11) 120.1444 -DE/DX = 0.0 ! ! A25 A(7,10,12) 120.709 -DE/DX = 0.0 ! ! A26 A(11,10,12) 118.3412 -DE/DX = 0.0 ! ! A27 A(10,12,13) 118.3397 -DE/DX = 0.0 ! ! A28 A(10,12,14) 120.7094 -DE/DX = 0.0 ! ! A29 A(13,12,14) 120.1461 -DE/DX = 0.0 ! ! A30 A(4,14,12) 99.9188 -DE/DX = 0.0 ! ! A31 A(4,14,16) 102.0619 -DE/DX = 0.0 ! ! A32 A(12,14,15) 121.7679 -DE/DX = 0.0 ! ! A33 A(12,14,16) 120.9691 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.3681 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.5288 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0492 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) 102.4991 -DE/DX = 0.0 ! ! D4 D(2,1,4,15) 128.6686 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 0.0008 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 155.5789 -DE/DX = 0.0 ! ! D7 D(3,1,4,14) -101.9713 -DE/DX = 0.0 ! ! D8 D(3,1,4,15) -75.8017 -DE/DX = 0.0 ! ! D9 D(7,1,4,5) 101.9797 -DE/DX = 0.0 ! ! D10 D(7,1,4,6) -102.4422 -DE/DX = 0.0 ! ! D11 D(7,1,4,14) 0.0076 -DE/DX = 0.0 ! ! D12 D(7,1,4,15) 26.1772 -DE/DX = 0.0 ! ! D13 D(8,1,4,5) 75.7993 -DE/DX = 0.0 ! ! D14 D(8,1,4,6) -128.6226 -DE/DX = 0.0 ! ! D15 D(8,1,4,14) -26.1727 -DE/DX = 0.0 ! ! D16 D(8,1,4,15) -0.0032 -DE/DX = 0.0 ! ! D17 D(2,1,7,9) 54.0567 -DE/DX = 0.0 ! ! D18 D(2,1,7,10) -70.798 -DE/DX = 0.0 ! ! D19 D(3,1,7,9) -60.1551 -DE/DX = 0.0 ! ! D20 D(3,1,7,10) 174.9902 -DE/DX = 0.0 ! ! D21 D(4,1,7,9) 176.9226 -DE/DX = 0.0 ! ! D22 D(4,1,7,10) 52.0679 -DE/DX = 0.0 ! ! D23 D(7,3,8,1) -49.9127 -DE/DX = 0.0 ! ! D24 D(1,4,14,12) -52.0781 -DE/DX = 0.0 ! ! D25 D(1,4,14,16) -176.936 -DE/DX = 0.0 ! ! D26 D(5,4,14,12) -175.0069 -DE/DX = 0.0 ! ! D27 D(5,4,14,16) 60.1352 -DE/DX = 0.0 ! ! D28 D(6,4,14,12) 70.7791 -DE/DX = 0.0 ! ! D29 D(6,4,14,16) -54.0788 -DE/DX = 0.0 ! ! D30 D(9,7,8,3) 79.319 -DE/DX = 0.0 ! ! D31 D(10,7,8,3) -122.7587 -DE/DX = 0.0 ! ! D32 D(1,7,10,11) 109.914 -DE/DX = 0.0 ! ! D33 D(1,7,10,12) -59.6392 -DE/DX = 0.0 ! ! D34 D(8,7,10,11) -156.9885 -DE/DX = 0.0 ! ! D35 D(8,7,10,12) 33.4583 -DE/DX = 0.0 ! ! D36 D(9,7,10,11) -0.7148 -DE/DX = 0.0 ! ! D37 D(9,7,10,12) -170.2679 -DE/DX = 0.0 ! ! D38 D(7,10,12,13) 169.7412 -DE/DX = 0.0 ! ! D39 D(7,10,12,14) -0.0002 -DE/DX = 0.0 ! ! D40 D(11,10,12,13) 0.0035 -DE/DX = 0.0 ! ! D41 D(11,10,12,14) -169.7379 -DE/DX = 0.0 ! ! D42 D(10,12,14,4) 59.6121 -DE/DX = 0.0 ! ! D43 D(10,12,14,15) -33.4487 -DE/DX = 0.0 ! ! D44 D(10,12,14,16) 170.2432 -DE/DX = 0.0 ! ! D45 D(13,12,14,4) -109.9446 -DE/DX = 0.0 ! ! D46 D(13,12,14,15) 156.9947 -DE/DX = 0.0 ! ! D47 D(13,12,14,16) 0.6865 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.746900 2.265816 0.014223 2 1 0 -1.602194 2.821208 -0.904603 3 1 0 -2.274759 2.812850 0.785341 4 6 0 -1.724679 0.884221 0.013127 5 1 0 -2.234590 0.319145 0.783247 6 1 0 -1.561435 0.335161 -0.906358 7 6 0 0.084855 3.014054 0.758830 8 1 0 -0.214577 2.638335 1.732303 9 1 0 -0.047494 4.082522 0.651949 10 6 0 0.968597 2.324250 -0.045551 11 1 0 1.538152 2.851356 -0.810479 12 6 0 0.991733 0.913267 -0.046314 13 1 0 1.578310 0.405967 -0.811785 14 6 0 0.131151 0.194023 0.757259 15 1 0 -0.180587 0.558651 1.731065 16 1 0 0.033524 -0.878013 0.649051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083348 0.000000 3 H 1.082822 1.818880 0.000000 4 C 1.381773 2.146893 2.149071 0.000000 5 H 2.149132 3.083680 2.494029 1.082777 0.000000 6 H 2.146926 2.486382 3.083766 1.083314 1.818834 7 C 2.114149 2.377044 2.368325 2.892520 3.555694 8 H 2.332077 2.985331 2.274103 2.883208 3.218665 9 H 2.568092 2.535914 2.567210 3.667447 4.354726 10 C 2.716783 2.755704 3.383558 3.054646 3.868819 11 H 3.437230 3.141901 4.133571 3.897950 4.815147 12 C 3.055022 3.332470 3.869113 2.717218 3.383831 13 H 3.898506 3.994698 4.815604 3.437870 4.133991 14 C 2.893355 3.559266 3.556324 2.115233 2.369190 15 H 2.883625 3.753249 3.218907 2.332708 2.274786 16 H 3.668320 4.332857 4.355366 2.569270 2.568178 6 7 8 9 10 6 H 0.000000 7 C 3.558032 0.000000 8 H 3.752488 1.085575 0.000000 9 H 4.331634 1.081926 1.811286 0.000000 10 C 3.331445 1.379803 2.158544 2.147199 0.000000 11 H 3.993478 2.145057 3.095670 2.483694 1.089655 12 C 2.755458 2.425694 2.755816 3.407600 1.411173 13 H 3.141967 3.391070 3.830182 4.278179 2.153759 14 C 2.377475 2.820411 2.654222 3.894024 2.425631 15 H 2.985412 2.654186 2.079962 3.687800 2.755781 16 H 2.536727 3.893953 3.687776 4.961197 3.407539 11 12 13 14 15 11 H 0.000000 12 C 2.153767 0.000000 13 H 2.445719 1.089666 0.000000 14 C 3.390999 1.379726 2.145016 0.000000 15 H 3.830145 2.158510 3.095662 1.085556 0.000000 16 H 4.278122 2.147180 2.483750 1.081897 1.811243 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458474 0.686743 -0.253917 2 1 0 -1.296757 1.239712 -1.171367 3 1 0 -1.987184 1.241083 0.511379 4 6 0 -1.454473 -0.695025 -0.254268 5 1 0 -1.979900 -1.252936 0.510628 6 1 0 -1.288786 -1.246657 -1.171775 7 6 0 0.375028 1.411134 0.509730 8 1 0 0.060400 1.039891 1.480122 9 1 0 0.257923 2.481201 0.401063 10 6 0 1.258037 0.709327 -0.285014 11 1 0 1.842544 1.228486 -1.044075 12 6 0 1.262562 -0.701839 -0.285013 13 1 0 1.850447 -1.217220 -1.044056 14 6 0 0.384126 -1.409262 0.509687 15 1 0 0.066959 -1.040060 1.480010 16 1 0 0.273512 -2.479972 0.400847 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993308 3.8661931 2.4556803 ********************************************************************** 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 -- -1.05768 -0.95266 -0.92622 -0.80596 -0.75186 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58828 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46107 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09825 0.18493 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22900 0.23494 0.23825 0.23972 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280315 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856131 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862542 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280383 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862541 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856131 7 C 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 C 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268382 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850791 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865337 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153983 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862488 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153796 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862500 0.000000 0.000000 0.000000 14 C 0.000000 4.268575 0.000000 0.000000 15 H 0.000000 0.000000 0.850782 0.000000 16 H 0.000000 0.000000 0.000000 0.865322 Mulliken charges: 1 1 C -0.280315 2 H 0.143869 3 H 0.137458 4 C -0.280383 5 H 0.137459 6 H 0.143869 7 C -0.268382 8 H 0.149209 9 H 0.134663 10 C -0.153983 11 H 0.137512 12 C -0.153796 13 H 0.137500 14 C -0.268575 15 H 0.149218 16 H 0.134678 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001012 4 C 0.000946 7 C 0.015489 10 C -0.016471 12 C -0.016296 14 C 0.015321 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0009 Z= 0.1479 Tot= 0.5518 N-N= 1.440483087456D+02 E-N=-2.461464432029D+02 KE=-2.102705759113D+01 1|1| IMPERIAL COLLEGE-CHWS-139|FTS|RPM6|ZDO|C6H10|GCW114|23-Jan-2017|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine||opt_TS_02_after proposed structure||0,1|C,-1.7468995901,2.26 58157351,0.0142230008|H,-1.6021942947,2.8212081526,-0.9046031882|H,-2. 2747589747,2.8128497253,0.7853406898|C,-1.7246790553,0.884221486,0.013 1273722|H,-2.234590249,0.3191447191,0.7832472049|H,-1.5614350946,0.335 1610105,-0.9063575335|C,0.0848552706,3.0140538889,0.7588302079|H,-0.21 45768842,2.6383347447,1.7323032046|H,-0.0474941314,4.0825218776,0.6519 492356|C,0.9685969499,2.324250497,-0.045550598|H,1.5381518261,2.851356 206,-0.8104785937|C,0.9917329628,0.9132670322,-0.0463142166|H,1.578310 3993,0.4059674094,-0.8117853431|C,0.1311509365,0.1940233524,0.75725932 85|H,-0.1805874741,0.5586508393,1.7310651811|H,0.0335240828,-0.8780130 561,0.6490508977||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128603|RMSD =4.331e-009|RMSF=2.084e-005|Dipole=-0.2085134,-0.0031329,0.060407|PG=C 01 [X(C6H10)]||@ ROSE IS A RED TY COBB IS BLUE 'CAUSE PETE JUST HIT NO. 4592. Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 23 15:33:33 2017. 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 1\opt TS pm\opt_TS_02_after proposed structure.chk" ---------------------------------- opt_TS_02_after proposed structure ---------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.7468995901,2.2658157351,0.0142230008 H,0,-1.6021942947,2.8212081526,-0.9046031882 H,0,-2.2747589747,2.8128497253,0.7853406898 C,0,-1.7246790553,0.884221486,0.0131273722 H,0,-2.234590249,0.3191447191,0.7832472049 H,0,-1.5614350946,0.3351610105,-0.9063575335 C,0,0.0848552706,3.0140538889,0.7588302079 H,0,-0.2145768842,2.6383347447,1.7323032046 H,0,-0.0474941314,4.0825218776,0.6519492356 C,0,0.9685969499,2.324250497,-0.045550598 H,0,1.5381518261,2.851356206,-0.8104785937 C,0,0.9917329628,0.9132670322,-0.0463142166 H,0,1.5783103993,0.4059674094,-0.8117853431 C,0,0.1311509365,0.1940233524,0.7572593285 H,0,-0.1805874741,0.5586508393,1.7310651811 H,0,0.0335240828,-0.8780130561,0.6490508977 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0828 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.1141 calculate D2E/DX2 analytically ! ! R5 R(1,8) 2.3321 calculate D2E/DX2 analytically ! ! R6 R(3,8) 2.2741 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0828 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0833 calculate D2E/DX2 analytically ! ! R9 R(4,14) 2.1152 calculate D2E/DX2 analytically ! ! R10 R(4,15) 2.3327 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0856 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.3798 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.4112 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0897 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3797 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0856 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0819 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2117 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.6489 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 90.0884 calculate D2E/DX2 analytically ! ! A4 A(2,1,8) 117.0765 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 120.8993 calculate D2E/DX2 analytically ! ! A6 A(3,1,7) 89.585 calculate D2E/DX2 analytically ! ! A7 A(4,1,7) 109.8903 calculate D2E/DX2 analytically ! ! A8 A(4,1,8) 98.6115 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 120.9088 calculate D2E/DX2 analytically ! ! A10 A(1,4,6) 120.6548 calculate D2E/DX2 analytically ! ! A11 A(1,4,14) 109.8822 calculate D2E/DX2 analytically ! ! A12 A(1,4,15) 98.6043 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 114.2138 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 89.5803 calculate D2E/DX2 analytically ! ! A15 A(5,4,15) 73.4462 calculate D2E/DX2 analytically ! ! A16 A(6,4,14) 90.0576 calculate D2E/DX2 analytically ! ! A17 A(6,4,15) 117.0391 calculate D2E/DX2 analytically ! ! A18 A(1,7,9) 102.0483 calculate D2E/DX2 analytically ! ! A19 A(1,7,10) 99.9434 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 113.3684 calculate D2E/DX2 analytically ! ! A21 A(8,7,10) 121.7629 calculate D2E/DX2 analytically ! ! A22 A(9,7,10) 120.962 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 81.3679 calculate D2E/DX2 analytically ! ! A24 A(7,10,11) 120.1444 calculate D2E/DX2 analytically ! ! A25 A(7,10,12) 120.709 calculate D2E/DX2 analytically ! ! A26 A(11,10,12) 118.3412 calculate D2E/DX2 analytically ! ! A27 A(10,12,13) 118.3397 calculate D2E/DX2 analytically ! ! A28 A(10,12,14) 120.7094 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 120.1461 calculate D2E/DX2 analytically ! ! A30 A(4,14,12) 99.9188 calculate D2E/DX2 analytically ! ! A31 A(4,14,16) 102.0619 calculate D2E/DX2 analytically ! ! A32 A(12,14,15) 121.7679 calculate D2E/DX2 analytically ! ! A33 A(12,14,16) 120.9691 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.3681 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -155.5288 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0492 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) 102.4991 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,15) 128.6686 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 0.0008 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 155.5789 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,14) -101.9713 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,15) -75.8017 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,5) 101.9797 calculate D2E/DX2 analytically ! ! D10 D(7,1,4,6) -102.4422 calculate D2E/DX2 analytically ! ! D11 D(7,1,4,14) 0.0076 calculate D2E/DX2 analytically ! ! D12 D(7,1,4,15) 26.1772 calculate D2E/DX2 analytically ! ! D13 D(8,1,4,5) 75.7993 calculate D2E/DX2 analytically ! ! D14 D(8,1,4,6) -128.6226 calculate D2E/DX2 analytically ! ! D15 D(8,1,4,14) -26.1727 calculate D2E/DX2 analytically ! ! D16 D(8,1,4,15) -0.0032 calculate D2E/DX2 analytically ! ! D17 D(2,1,7,9) 54.0567 calculate D2E/DX2 analytically ! ! D18 D(2,1,7,10) -70.798 calculate D2E/DX2 analytically ! ! D19 D(3,1,7,9) -60.1551 calculate D2E/DX2 analytically ! ! D20 D(3,1,7,10) 174.9902 calculate D2E/DX2 analytically ! ! D21 D(4,1,7,9) 176.9226 calculate D2E/DX2 analytically ! ! D22 D(4,1,7,10) 52.0679 calculate D2E/DX2 analytically ! ! D23 D(7,3,8,1) -49.9127 calculate D2E/DX2 analytically ! ! D24 D(1,4,14,12) -52.0781 calculate D2E/DX2 analytically ! ! D25 D(1,4,14,16) -176.936 calculate D2E/DX2 analytically ! ! D26 D(5,4,14,12) -175.0069 calculate D2E/DX2 analytically ! ! D27 D(5,4,14,16) 60.1352 calculate D2E/DX2 analytically ! ! D28 D(6,4,14,12) 70.7791 calculate D2E/DX2 analytically ! ! D29 D(6,4,14,16) -54.0788 calculate D2E/DX2 analytically ! ! D30 D(9,7,8,3) 79.319 calculate D2E/DX2 analytically ! ! D31 D(10,7,8,3) -122.7587 calculate D2E/DX2 analytically ! ! D32 D(1,7,10,11) 109.914 calculate D2E/DX2 analytically ! ! D33 D(1,7,10,12) -59.6392 calculate D2E/DX2 analytically ! ! D34 D(8,7,10,11) -156.9885 calculate D2E/DX2 analytically ! ! D35 D(8,7,10,12) 33.4583 calculate D2E/DX2 analytically ! ! D36 D(9,7,10,11) -0.7148 calculate D2E/DX2 analytically ! ! D37 D(9,7,10,12) -170.2679 calculate D2E/DX2 analytically ! ! D38 D(7,10,12,13) 169.7412 calculate D2E/DX2 analytically ! ! D39 D(7,10,12,14) -0.0002 calculate D2E/DX2 analytically ! ! D40 D(11,10,12,13) 0.0035 calculate D2E/DX2 analytically ! ! D41 D(11,10,12,14) -169.7379 calculate D2E/DX2 analytically ! ! D42 D(10,12,14,4) 59.6121 calculate D2E/DX2 analytically ! ! D43 D(10,12,14,15) -33.4487 calculate D2E/DX2 analytically ! ! D44 D(10,12,14,16) 170.2432 calculate D2E/DX2 analytically ! ! D45 D(13,12,14,4) -109.9446 calculate D2E/DX2 analytically ! ! D46 D(13,12,14,15) 156.9947 calculate D2E/DX2 analytically ! ! D47 D(13,12,14,16) 0.6865 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.746900 2.265816 0.014223 2 1 0 -1.602194 2.821208 -0.904603 3 1 0 -2.274759 2.812850 0.785341 4 6 0 -1.724679 0.884221 0.013127 5 1 0 -2.234590 0.319145 0.783247 6 1 0 -1.561435 0.335161 -0.906358 7 6 0 0.084855 3.014054 0.758830 8 1 0 -0.214577 2.638335 1.732303 9 1 0 -0.047494 4.082522 0.651949 10 6 0 0.968597 2.324250 -0.045551 11 1 0 1.538152 2.851356 -0.810479 12 6 0 0.991733 0.913267 -0.046314 13 1 0 1.578310 0.405967 -0.811785 14 6 0 0.131151 0.194023 0.757259 15 1 0 -0.180587 0.558651 1.731065 16 1 0 0.033524 -0.878013 0.649051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083348 0.000000 3 H 1.082822 1.818880 0.000000 4 C 1.381773 2.146893 2.149071 0.000000 5 H 2.149132 3.083680 2.494029 1.082777 0.000000 6 H 2.146926 2.486382 3.083766 1.083314 1.818834 7 C 2.114149 2.377044 2.368325 2.892520 3.555694 8 H 2.332077 2.985331 2.274103 2.883208 3.218665 9 H 2.568092 2.535914 2.567210 3.667447 4.354726 10 C 2.716783 2.755704 3.383558 3.054646 3.868819 11 H 3.437230 3.141901 4.133571 3.897950 4.815147 12 C 3.055022 3.332470 3.869113 2.717218 3.383831 13 H 3.898506 3.994698 4.815604 3.437870 4.133991 14 C 2.893355 3.559266 3.556324 2.115233 2.369190 15 H 2.883625 3.753249 3.218907 2.332708 2.274786 16 H 3.668320 4.332857 4.355366 2.569270 2.568178 6 7 8 9 10 6 H 0.000000 7 C 3.558032 0.000000 8 H 3.752488 1.085575 0.000000 9 H 4.331634 1.081926 1.811286 0.000000 10 C 3.331445 1.379803 2.158544 2.147199 0.000000 11 H 3.993478 2.145057 3.095670 2.483694 1.089655 12 C 2.755458 2.425694 2.755816 3.407600 1.411173 13 H 3.141967 3.391070 3.830182 4.278179 2.153759 14 C 2.377475 2.820411 2.654222 3.894024 2.425631 15 H 2.985412 2.654186 2.079962 3.687800 2.755781 16 H 2.536727 3.893953 3.687776 4.961197 3.407539 11 12 13 14 15 11 H 0.000000 12 C 2.153767 0.000000 13 H 2.445719 1.089666 0.000000 14 C 3.390999 1.379726 2.145016 0.000000 15 H 3.830145 2.158510 3.095662 1.085556 0.000000 16 H 4.278122 2.147180 2.483750 1.081897 1.811243 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458474 0.686743 -0.253917 2 1 0 -1.296757 1.239712 -1.171367 3 1 0 -1.987184 1.241083 0.511379 4 6 0 -1.454473 -0.695025 -0.254268 5 1 0 -1.979900 -1.252936 0.510628 6 1 0 -1.288786 -1.246657 -1.171775 7 6 0 0.375028 1.411134 0.509730 8 1 0 0.060400 1.039891 1.480122 9 1 0 0.257923 2.481201 0.401063 10 6 0 1.258037 0.709327 -0.285014 11 1 0 1.842544 1.228486 -1.044075 12 6 0 1.262562 -0.701839 -0.285013 13 1 0 1.850447 -1.217220 -1.044056 14 6 0 0.384126 -1.409262 0.509687 15 1 0 0.066959 -1.040060 1.480010 16 1 0 0.273512 -2.479972 0.400847 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993308 3.8661931 2.4556803 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 144.0483087456 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 1\opt TS pm\opt_TS_02_after proposed structure.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) = 0.112860275783 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -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=8.90D-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=3.63D-07 Max=2.56D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=6.35D-08 Max=8.40D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.67D-08 Max=1.71D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.57D-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 -- -1.05768 -0.95266 -0.92622 -0.80596 -0.75186 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58828 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46107 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09825 0.18493 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22900 0.23494 0.23825 0.23972 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280315 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856131 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862542 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280383 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862541 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856131 7 C 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 C 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268382 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850791 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865337 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153983 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862488 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153796 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862500 0.000000 0.000000 0.000000 14 C 0.000000 4.268575 0.000000 0.000000 15 H 0.000000 0.000000 0.850782 0.000000 16 H 0.000000 0.000000 0.000000 0.865322 Mulliken charges: 1 1 C -0.280315 2 H 0.143869 3 H 0.137458 4 C -0.280383 5 H 0.137459 6 H 0.143869 7 C -0.268382 8 H 0.149209 9 H 0.134663 10 C -0.153983 11 H 0.137512 12 C -0.153796 13 H 0.137500 14 C -0.268575 15 H 0.149218 16 H 0.134678 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001012 4 C 0.000946 7 C 0.015489 10 C -0.016471 12 C -0.016296 14 C 0.015321 APT charges: 1 1 C -0.303803 2 H 0.135753 3 H 0.150703 4 C -0.303798 5 H 0.150710 6 H 0.135726 7 C -0.219581 8 H 0.122211 9 H 0.154969 10 C -0.194654 11 H 0.154315 12 C -0.194069 13 H 0.154253 14 C -0.219998 15 H 0.122248 16 H 0.154940 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017348 4 C -0.017363 7 C 0.057599 10 C -0.040339 12 C -0.039815 14 C 0.057190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0009 Z= 0.1479 Tot= 0.5518 N-N= 1.440483087456D+02 E-N=-2.461464432066D+02 KE=-2.102705759039D+01 Exact polarizability: 62.755 -0.015 67.152 -6.719 -0.024 33.558 Approx polarizability: 52.474 -0.019 60.146 -7.648 -0.026 24.972 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 --- -948.3014 -3.9254 -3.0015 -0.1012 -0.0058 0.9404 Low frequencies --- 6.1826 145.1587 200.6842 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5161586 4.8975531 3.6317364 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 -- -948.3014 145.1584 200.6841 Red. masses -- 6.8326 2.0452 4.7263 Frc consts -- 3.6202 0.0254 0.1121 IR Inten -- 15.7494 0.5773 2.1957 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.14 0.12 -0.07 -0.04 0.16 0.01 0.21 0.09 2 1 -0.19 -0.05 -0.08 -0.20 0.21 0.30 -0.17 0.30 0.09 3 1 -0.19 -0.05 -0.08 -0.02 -0.28 0.37 -0.09 0.09 0.12 4 6 0.31 -0.14 0.12 0.07 -0.04 -0.16 -0.02 0.21 -0.09 5 1 -0.19 0.05 -0.08 0.02 -0.28 -0.37 0.09 0.09 -0.12 6 1 -0.19 0.05 -0.08 0.20 0.21 -0.29 0.17 0.30 -0.09 7 6 -0.33 -0.09 -0.09 0.07 0.05 -0.05 -0.24 -0.15 -0.10 8 1 0.25 0.07 0.17 0.10 0.12 -0.02 -0.03 -0.11 -0.01 9 1 -0.10 -0.06 -0.07 0.06 0.04 -0.14 -0.25 -0.14 -0.10 10 6 0.03 -0.11 -0.04 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 11 1 0.10 0.05 0.13 0.00 -0.08 -0.10 -0.22 -0.04 -0.12 12 6 0.03 0.11 -0.04 -0.01 -0.02 0.05 0.12 -0.08 0.06 13 1 0.10 -0.05 0.13 0.00 -0.08 0.10 0.22 -0.04 0.12 14 6 -0.33 0.09 -0.09 -0.07 0.05 0.05 0.24 -0.14 0.10 15 1 0.25 -0.07 0.17 -0.10 0.12 0.02 0.03 -0.10 0.01 16 1 -0.10 0.06 -0.07 -0.06 0.04 0.14 0.26 -0.14 0.10 4 5 6 A A A Frequencies -- 272.3383 355.0910 406.9137 Red. masses -- 2.6568 2.7481 2.0295 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4124 0.6347 1.2538 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 0.11 0.00 0.00 0.11 -0.03 0.02 2 1 -0.20 0.00 0.06 0.09 -0.01 -0.01 0.18 -0.06 0.01 3 1 -0.03 -0.01 0.13 0.09 -0.01 -0.01 0.17 0.03 0.01 4 6 -0.10 0.00 0.07 0.11 0.00 0.00 -0.11 -0.03 -0.02 5 1 -0.03 0.01 0.13 0.09 0.01 -0.01 -0.17 0.03 -0.01 6 1 -0.20 0.00 0.06 0.09 0.01 -0.01 -0.18 -0.06 -0.01 7 6 -0.03 0.07 -0.16 0.01 0.22 -0.01 0.05 0.01 0.06 8 1 -0.13 0.22 -0.14 0.02 0.47 0.07 0.28 -0.02 0.13 9 1 -0.03 0.06 -0.35 0.09 0.21 -0.26 -0.06 0.00 0.09 10 6 0.14 0.00 0.09 -0.13 0.00 0.04 -0.11 0.03 -0.12 11 1 0.33 -0.04 0.21 -0.19 -0.11 -0.10 -0.39 -0.01 -0.36 12 6 0.14 0.00 0.09 -0.13 0.00 0.04 0.11 0.03 0.12 13 1 0.33 0.04 0.21 -0.19 0.10 -0.10 0.39 -0.01 0.36 14 6 -0.03 -0.07 -0.16 0.02 -0.22 -0.01 -0.05 0.01 -0.06 15 1 -0.12 -0.22 -0.14 0.02 -0.47 0.07 -0.28 -0.02 -0.13 16 1 -0.03 -0.06 -0.35 0.09 -0.21 -0.26 0.06 0.00 -0.09 7 8 9 A A A Frequencies -- 467.6063 592.4397 662.0641 Red. masses -- 3.6328 2.3566 1.0869 Frc consts -- 0.4680 0.4873 0.2807 IR Inten -- 3.5631 3.2306 5.9834 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 2 1 0.29 -0.05 0.11 -0.04 0.01 0.00 0.47 -0.07 0.08 3 1 0.29 -0.06 0.14 0.00 0.00 0.01 -0.41 0.07 -0.29 4 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 0.05 5 1 -0.30 -0.06 -0.14 0.00 0.00 -0.01 -0.41 -0.08 -0.29 6 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 0.47 0.08 0.08 7 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 0.01 0.01 -0.01 8 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 -0.02 0.02 -0.02 9 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 0.02 0.01 -0.02 10 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 -0.02 11 1 0.25 0.07 0.22 0.22 0.05 -0.08 0.03 0.00 0.01 12 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 -0.02 13 1 -0.25 0.07 -0.22 -0.22 0.04 0.08 0.03 0.00 0.01 14 6 0.09 0.02 0.08 -0.03 -0.09 0.07 0.01 -0.01 -0.01 15 1 0.01 0.13 0.00 -0.10 -0.48 0.17 -0.02 -0.02 -0.02 16 1 0.09 0.02 0.17 0.14 -0.08 -0.30 0.02 -0.01 -0.02 10 11 12 A A A Frequencies -- 712.9872 796.8623 863.1915 Red. masses -- 1.1619 1.2235 1.0314 Frc consts -- 0.3480 0.4577 0.4528 IR Inten -- 23.8052 0.0029 9.0525 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 2 1 -0.01 0.02 0.02 -0.03 -0.02 -0.03 0.04 0.42 0.26 3 1 0.04 -0.01 0.04 -0.06 0.02 -0.04 -0.21 -0.42 0.16 4 6 0.03 0.00 0.02 0.02 0.01 0.01 0.01 0.00 -0.03 5 1 0.04 0.01 0.04 0.06 0.02 0.04 -0.22 0.42 0.16 6 1 -0.01 -0.02 0.02 0.03 -0.02 0.03 0.05 -0.42 0.26 7 6 -0.01 0.04 -0.02 0.02 -0.03 0.03 0.00 0.00 0.00 8 1 -0.29 -0.16 -0.18 0.36 0.14 0.20 -0.02 0.01 -0.01 9 1 0.31 0.10 0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 10 6 -0.05 0.01 -0.03 0.07 0.02 0.03 0.01 0.00 0.00 11 1 0.28 0.03 0.24 -0.05 0.01 -0.06 -0.03 0.00 -0.03 12 6 -0.05 -0.01 -0.03 -0.07 0.02 -0.03 0.01 0.00 0.00 13 1 0.28 -0.02 0.24 0.05 0.01 0.06 -0.03 0.00 -0.03 14 6 0.00 -0.04 -0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 15 1 -0.29 0.16 -0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 16 1 0.32 -0.10 0.31 0.40 -0.11 0.33 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 898.0900 924.2353 927.1500 Red. masses -- 1.2698 1.1337 1.0662 Frc consts -- 0.6034 0.5706 0.5400 IR Inten -- 8.8475 26.8016 0.8799 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.03 0.00 0.01 0.01 -0.01 0.00 0.05 2 1 0.24 -0.01 0.07 -0.10 -0.02 -0.03 0.46 0.02 0.13 3 1 0.21 0.03 0.10 -0.07 0.02 -0.04 -0.45 -0.03 -0.25 4 6 0.05 0.04 0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 5 1 0.21 -0.03 0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 6 1 0.23 0.01 0.07 -0.09 0.02 -0.03 -0.46 0.02 -0.13 7 6 -0.03 0.01 -0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 8 1 -0.27 -0.26 -0.21 -0.27 0.11 -0.05 -0.05 0.01 -0.02 9 1 -0.32 -0.02 0.06 0.45 0.03 0.03 0.01 0.00 -0.02 10 6 0.01 0.04 0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 11 1 -0.20 -0.06 -0.19 -0.33 -0.02 -0.27 0.00 -0.02 -0.03 12 6 0.01 -0.04 0.04 0.04 0.02 0.04 -0.01 0.00 0.01 13 1 -0.20 0.06 -0.19 -0.34 0.02 -0.27 0.00 -0.02 0.03 14 6 -0.03 -0.01 -0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 15 1 -0.27 0.26 -0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 16 1 -0.32 0.02 0.06 0.45 -0.02 0.02 -0.01 0.00 0.02 16 17 18 A A A Frequencies -- 954.7046 973.5499 1035.6431 Red. masses -- 1.3240 1.4214 1.1319 Frc consts -- 0.7110 0.7938 0.7153 IR Inten -- 5.4507 2.0747 0.7622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 2 1 -0.20 -0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 0.10 3 1 -0.21 -0.02 -0.11 0.00 -0.02 0.01 0.28 0.05 0.16 4 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 5 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 -0.28 0.05 -0.16 6 1 -0.21 0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 -0.10 7 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 0.03 -0.03 0.02 8 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 -0.39 -0.02 -0.12 9 1 -0.04 0.11 0.42 0.17 0.01 0.05 -0.19 -0.08 -0.27 10 6 0.04 0.02 0.03 0.10 0.02 0.08 -0.01 0.02 -0.02 11 1 -0.10 -0.11 -0.17 -0.48 -0.04 -0.42 -0.03 0.07 0.00 12 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 0.01 0.02 0.02 13 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 0.03 0.07 0.00 14 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 -0.03 -0.03 -0.02 15 1 0.31 0.23 -0.01 0.20 0.00 0.07 0.39 -0.02 0.12 16 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 0.19 -0.07 0.27 19 20 21 A A A Frequencies -- 1047.8447 1092.2913 1092.7598 Red. masses -- 1.4822 1.2247 1.3180 Frc consts -- 0.9589 0.8609 0.9273 IR Inten -- 10.1572 100.1894 13.3987 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.02 0.00 -0.01 -0.10 -0.01 -0.03 2 1 -0.20 -0.04 -0.05 0.24 0.08 0.08 0.45 0.04 0.10 3 1 -0.13 -0.02 -0.08 0.21 0.04 0.11 0.35 0.11 0.18 4 6 -0.03 0.00 -0.01 -0.07 0.01 -0.03 0.07 -0.01 0.01 5 1 0.13 -0.01 0.08 0.37 -0.10 0.19 -0.15 0.06 -0.07 6 1 0.20 -0.04 0.06 0.45 -0.08 0.12 -0.20 -0.02 -0.03 7 6 0.01 -0.10 0.04 -0.04 -0.01 -0.03 -0.08 -0.04 -0.05 8 1 -0.15 0.31 0.10 0.21 0.01 0.06 0.42 0.15 0.18 9 1 0.39 -0.05 -0.28 0.14 0.03 0.11 0.39 0.04 0.14 10 6 0.01 0.06 -0.07 -0.01 -0.02 0.02 0.01 0.01 0.01 11 1 0.04 0.20 0.06 0.00 -0.08 -0.01 0.00 0.05 0.03 12 6 -0.01 0.06 0.07 0.00 0.01 0.02 -0.01 0.02 0.00 13 1 -0.04 0.20 -0.06 0.00 0.03 0.01 0.00 0.09 -0.04 14 6 -0.01 -0.10 -0.04 -0.07 0.03 -0.06 0.04 -0.03 0.02 15 1 0.15 0.31 -0.10 0.41 -0.09 0.15 -0.19 0.11 -0.10 16 1 -0.39 -0.05 0.28 0.34 -0.04 0.17 -0.22 0.02 -0.04 22 23 24 A A A Frequencies -- 1132.4453 1176.4148 1247.8356 Red. masses -- 1.4925 1.2991 1.1551 Frc consts -- 1.1277 1.0593 1.0597 IR Inten -- 0.3246 3.2338 0.8774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 2 1 -0.03 -0.44 -0.17 0.04 0.00 0.01 -0.01 0.01 0.01 3 1 0.14 0.46 -0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 4 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 5 1 -0.14 0.46 0.12 0.05 -0.01 0.03 0.04 0.00 0.03 6 1 0.03 -0.44 0.17 0.04 0.00 0.01 0.01 0.01 -0.01 7 6 0.01 0.00 0.00 -0.04 0.04 0.02 0.05 0.00 -0.05 8 1 -0.07 -0.04 -0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 9 1 -0.03 0.00 -0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 10 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 11 1 -0.01 -0.01 -0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 12 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 13 1 0.01 -0.01 0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 14 6 -0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 15 1 0.07 -0.04 0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 16 1 0.03 0.00 0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 25 26 27 A A A Frequencies -- 1298.0641 1306.1348 1324.1733 Red. masses -- 1.1636 1.0428 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1902 0.3200 23.8635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 -0.07 0.00 2 1 0.02 -0.01 0.00 -0.11 0.44 0.22 -0.15 0.41 0.26 3 1 0.03 0.00 0.02 0.08 0.43 -0.23 0.07 0.39 -0.28 4 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 5 1 0.03 0.00 0.02 0.08 -0.43 -0.23 -0.07 0.39 0.29 6 1 0.02 0.01 0.00 -0.11 -0.44 0.22 0.15 0.41 -0.26 7 6 -0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 8 1 -0.19 0.42 0.12 -0.04 -0.02 -0.01 0.01 0.02 0.01 9 1 -0.16 0.01 0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 10 6 0.04 0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 11 1 0.19 -0.29 -0.16 0.00 -0.01 -0.01 0.00 -0.01 0.00 12 6 0.04 -0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 13 1 0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 -0.01 0.00 14 6 -0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 15 1 -0.19 -0.42 0.12 -0.04 0.02 -0.01 -0.01 0.02 -0.01 16 1 -0.16 -0.02 0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 28 29 30 A A A Frequencies -- 1328.2337 1388.6717 1443.9020 Red. masses -- 1.1035 2.1695 3.9003 Frc consts -- 1.1470 2.4650 4.7910 IR Inten -- 9.6828 15.5494 1.3730 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.04 -0.01 -0.07 0.25 -0.03 2 1 0.00 0.02 0.01 0.08 -0.03 -0.02 0.30 -0.05 -0.12 3 1 0.00 0.00 -0.01 0.05 -0.02 0.08 0.14 -0.04 0.31 4 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 -0.07 -0.26 -0.03 5 1 0.00 0.00 0.01 0.05 0.02 0.08 0.14 0.04 0.31 6 1 0.00 0.02 -0.01 0.08 0.03 -0.02 0.30 0.06 -0.12 7 6 -0.03 0.02 0.03 -0.10 0.07 0.12 0.03 0.08 0.06 8 1 0.15 -0.44 -0.09 0.01 -0.32 -0.01 -0.25 -0.08 -0.09 9 1 0.26 0.01 -0.42 0.25 0.06 -0.41 -0.24 0.02 0.05 10 6 -0.02 0.03 0.03 0.07 0.12 -0.06 0.05 -0.21 -0.04 11 1 0.06 -0.17 -0.05 0.15 -0.18 -0.18 -0.09 0.03 -0.01 12 6 0.02 0.03 -0.03 0.07 -0.12 -0.06 0.05 0.21 -0.04 13 1 -0.05 -0.17 0.05 0.15 0.18 -0.18 -0.09 -0.03 -0.01 14 6 0.03 0.02 -0.03 -0.10 -0.07 0.12 0.03 -0.08 0.06 15 1 -0.15 -0.44 0.09 0.01 0.32 -0.01 -0.25 0.08 -0.09 16 1 -0.26 0.00 0.42 0.25 -0.06 -0.41 -0.24 -0.02 0.05 31 32 33 A A A Frequencies -- 1605.7844 1609.7199 2704.6736 Red. masses -- 8.9489 7.0485 1.0872 Frc consts -- 13.5955 10.7609 4.6859 IR Inten -- 1.6009 0.1675 0.7464 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.39 0.01 0.01 0.00 0.01 0.02 0.00 -0.05 2 1 0.08 0.00 -0.19 0.00 -0.02 -0.01 -0.06 -0.26 0.39 3 1 -0.11 -0.01 0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 4 6 0.01 -0.39 0.00 -0.01 0.02 -0.01 -0.02 0.00 0.05 5 1 -0.11 0.00 0.18 0.06 -0.03 0.01 0.24 0.27 -0.33 6 1 0.08 0.00 -0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 7 6 0.12 -0.15 -0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 8 1 0.12 0.14 -0.02 0.09 0.16 -0.09 0.05 0.05 -0.14 9 1 0.05 -0.10 -0.04 -0.02 -0.16 0.09 -0.01 0.09 0.00 10 6 -0.15 0.35 0.13 -0.25 0.20 0.23 0.00 0.00 0.00 11 1 0.01 0.02 0.07 0.08 -0.37 -0.01 -0.02 -0.02 0.03 12 6 -0.14 -0.34 0.12 0.25 0.21 -0.24 0.00 0.00 0.00 13 1 0.01 -0.03 0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 14 6 0.11 0.14 -0.12 -0.20 -0.19 0.21 0.00 -0.01 -0.01 15 1 0.11 -0.13 -0.01 -0.09 0.16 0.09 -0.05 0.05 0.14 16 1 0.05 0.09 -0.05 0.02 -0.16 -0.09 0.01 0.08 0.00 34 35 36 A A A Frequencies -- 2708.6792 2711.7371 2735.7994 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7089 4.7168 4.8808 IR Inten -- 26.4615 10.0025 86.9928 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 2 1 0.00 -0.01 0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 3 1 -0.03 0.03 0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 4 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.03 0.00 -0.06 5 1 -0.03 -0.04 0.04 0.06 0.07 -0.09 -0.24 -0.29 0.34 6 1 0.00 0.02 0.02 0.02 -0.07 -0.10 -0.07 0.27 0.39 7 6 -0.01 -0.04 0.04 0.01 0.04 -0.04 0.00 0.00 0.00 8 1 0.18 0.17 -0.53 -0.16 -0.16 0.48 -0.01 -0.01 0.03 9 1 -0.05 0.36 -0.01 0.05 -0.36 0.01 0.01 -0.06 0.00 10 6 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 11 1 -0.09 -0.08 0.11 0.11 0.10 -0.14 0.02 0.02 -0.02 12 6 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.09 0.08 0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 14 6 -0.01 0.04 0.04 -0.01 0.04 0.04 0.00 0.00 0.00 15 1 0.18 -0.16 -0.52 0.17 -0.16 -0.49 -0.01 0.01 0.03 16 1 -0.05 -0.35 -0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 37 38 39 A A A Frequencies -- 2752.0882 2758.4129 2762.5821 Red. masses -- 1.0730 1.0528 1.0517 Frc consts -- 4.7882 4.7199 4.7288 IR Inten -- 65.8369 90.5206 28.0857 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 2 1 -0.01 -0.02 0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 3 1 0.01 -0.01 -0.02 0.19 -0.20 -0.28 0.11 -0.11 -0.16 4 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 5 1 -0.01 -0.01 0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 6 1 0.01 -0.02 -0.04 -0.07 0.21 0.35 0.04 -0.13 -0.22 7 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 8 1 -0.04 -0.03 0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 9 1 0.02 -0.16 0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 10 6 0.03 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 11 1 -0.37 -0.32 0.47 0.16 0.14 -0.20 -0.02 -0.02 0.03 12 6 -0.03 0.03 0.03 -0.01 0.01 0.02 0.00 0.00 0.00 13 1 0.37 -0.32 -0.47 0.16 -0.14 -0.20 0.01 -0.01 -0.01 14 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 15 1 0.04 -0.03 -0.11 -0.02 0.03 0.07 0.10 -0.13 -0.32 16 1 -0.02 -0.16 -0.01 -0.03 -0.28 -0.03 0.06 0.50 0.05 40 41 42 A A A Frequencies -- 2763.7482 2771.6619 2774.1122 Red. masses -- 1.0707 1.0500 1.0525 Frc consts -- 4.8184 4.7523 4.7721 IR Inten -- 118.3345 24.6905 141.1273 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 2 1 0.03 0.10 -0.16 0.04 0.12 -0.20 -0.07 -0.22 0.37 3 1 -0.07 0.07 0.10 -0.13 0.13 0.18 0.21 -0.22 -0.30 4 6 0.00 0.01 0.01 0.01 0.02 0.00 0.01 0.04 0.00 5 1 -0.07 -0.08 0.11 -0.12 -0.12 0.17 -0.21 -0.22 0.31 6 1 0.03 -0.10 -0.17 0.04 -0.11 -0.19 0.07 -0.22 -0.37 7 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 -0.01 0.01 0.01 8 1 0.07 0.07 -0.20 -0.09 -0.12 0.29 0.06 0.07 -0.18 9 1 0.01 -0.09 0.01 -0.06 0.51 -0.05 0.03 -0.25 0.03 10 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.33 0.29 -0.42 0.04 0.03 -0.04 0.04 0.03 -0.05 12 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.34 -0.29 -0.42 0.04 -0.03 -0.05 -0.04 0.03 0.05 14 6 -0.01 0.00 0.02 0.01 0.03 -0.02 0.01 0.01 -0.01 15 1 0.07 -0.07 -0.21 -0.09 0.11 0.29 -0.06 0.07 0.19 16 1 0.01 0.11 0.02 -0.06 -0.51 -0.05 -0.03 -0.27 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.23085 466.80058 734.92515 X 0.99964 -0.00129 -0.02687 Y 0.00129 1.00000 -0.00009 Z 0.02687 0.00006 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39933 3.86619 2.45568 1 imaginary frequencies ignored. Zero-point vibrational energy 339299.7 (Joules/Mol) 81.09457 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.85 288.74 391.83 510.90 585.46 (Kelvin) 672.78 852.39 952.56 1025.83 1146.51 1241.94 1292.15 1329.77 1333.96 1373.61 1400.72 1490.06 1507.61 1571.56 1572.24 1629.33 1692.60 1795.35 1867.62 1879.23 1905.19 1911.03 1997.99 2077.45 2310.36 2316.03 3891.42 3897.18 3901.58 3936.20 3959.64 3968.74 3974.73 3976.41 3987.80 3991.32 Zero-point correction= 0.129232 (Hartree/Particle) Thermal correction to Energy= 0.135650 Thermal correction to Enthalpy= 0.136594 Thermal correction to Gibbs Free Energy= 0.099769 Sum of electronic and zero-point Energies= 0.242093 Sum of electronic and thermal Energies= 0.248510 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212629 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.122 24.775 77.505 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.813 11.930 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.127 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.744 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128687D-45 -45.890465 -105.666700 Total V=0 0.356615D+14 13.552200 31.205093 Vib (Bot) 0.327861D-58 -58.484310 -134.665100 Vib (Bot) 1 0.139880D+01 0.145756 0.335617 Vib (Bot) 2 0.993318D+00 -0.002912 -0.006705 Vib (Bot) 3 0.708789D+00 -0.149483 -0.344197 Vib (Bot) 4 0.517859D+00 -0.285789 -0.658053 Vib (Bot) 5 0.435792D+00 -0.360720 -0.830590 Vib (Bot) 6 0.361445D+00 -0.441958 -1.017645 Vib (Bot) 7 0.254000D+00 -0.595166 -1.370421 Vib (V=0) 0.908562D+01 0.958355 2.206693 Vib (V=0) 1 0.198548D+01 0.297865 0.685860 Vib (V=0) 2 0.161206D+01 0.207382 0.477514 Vib (V=0) 3 0.136740D+01 0.135895 0.312911 Vib (V=0) 4 0.121985D+01 0.086305 0.198724 Vib (V=0) 5 0.116326D+01 0.065677 0.151227 Vib (V=0) 6 0.111696D+01 0.048039 0.110613 Vib (V=0) 7 0.106082D+01 0.025641 0.059040 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134291D+06 5.128048 11.807766 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025254 -0.000068555 -0.000006848 2 1 -0.000007139 -0.000004034 0.000004694 3 1 -0.000036420 -0.000007117 -0.000024486 4 6 0.000002366 0.000057861 -0.000004061 5 1 -0.000015892 0.000003103 -0.000009043 6 1 -0.000019087 0.000002215 -0.000002790 7 6 0.000057284 -0.000010663 -0.000021749 8 1 0.000029184 0.000010444 0.000015479 9 1 0.000016345 0.000002062 0.000002341 10 6 -0.000030487 -0.000005258 0.000027358 11 1 0.000004786 0.000002895 0.000006375 12 6 -0.000023775 0.000024838 0.000003904 13 1 0.000001131 -0.000002421 0.000003715 14 6 0.000023718 0.000005332 0.000000517 15 1 0.000012490 -0.000006432 0.000006451 16 1 0.000010751 -0.000004268 -0.000001857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068555 RMS 0.000020842 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054331 RMS 0.000010878 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 --- -0.09065 0.00167 0.00613 0.00757 0.01017 Eigenvalues --- 0.01227 0.01519 0.01647 0.01866 0.02038 Eigenvalues --- 0.02118 0.02496 0.02570 0.02887 0.03174 Eigenvalues --- 0.03906 0.04339 0.04542 0.04731 0.05583 Eigenvalues --- 0.06033 0.06110 0.06926 0.08344 0.09931 Eigenvalues --- 0.10826 0.10935 0.12413 0.21565 0.22360 Eigenvalues --- 0.24865 0.26005 0.26486 0.26990 0.27079 Eigenvalues --- 0.27204 0.27700 0.27824 0.39967 0.54352 Eigenvalues --- 0.55794 0.63915 Eigenvectors required to have negative eigenvalues: R9 R4 D43 D46 A23 1 0.57048 0.51326 0.21231 0.19369 0.17084 D35 R15 R3 D34 R5 1 -0.16626 0.15523 -0.15258 -0.14909 0.13925 Angle between quadratic step and forces= 65.54 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031204 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04723 -0.00001 0.00000 -0.00003 -0.00003 2.04720 R2 2.04624 -0.00001 0.00000 -0.00005 -0.00005 2.04619 R3 2.61117 -0.00005 0.00000 -0.00003 -0.00003 2.61114 R4 3.99516 0.00004 0.00000 0.00110 0.00110 3.99626 R5 4.40699 0.00002 0.00000 0.00140 0.00140 4.40838 R6 4.29743 0.00002 0.00000 0.00243 0.00243 4.29987 R7 2.04615 0.00000 0.00000 0.00004 0.00004 2.04619 R8 2.04717 0.00000 0.00000 0.00003 0.00003 2.04720 R9 3.99721 0.00002 0.00000 -0.00095 -0.00095 3.99626 R10 4.40818 0.00002 0.00000 0.00021 0.00021 4.40839 R11 2.05144 0.00000 0.00000 -0.00003 -0.00003 2.05141 R12 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04454 R13 2.60745 -0.00005 0.00000 -0.00007 -0.00007 2.60738 R14 2.05915 0.00000 0.00000 0.00003 0.00003 2.05918 R15 2.66673 -0.00003 0.00000 -0.00013 -0.00013 2.66661 R16 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R17 2.60730 -0.00002 0.00000 0.00008 0.00008 2.60738 R18 2.05140 -0.00001 0.00000 0.00000 0.00000 2.05141 R19 2.04449 0.00000 0.00000 0.00005 0.00005 2.04454 A1 1.99337 0.00000 0.00000 -0.00012 -0.00012 1.99325 A2 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A3 1.57234 0.00000 0.00000 -0.00025 -0.00025 1.57209 A4 2.04337 0.00000 0.00000 -0.00040 -0.00040 2.04297 A5 2.11009 0.00000 0.00000 0.00004 0.00004 2.11013 A6 1.56355 0.00001 0.00000 0.00045 0.00045 1.56401 A7 1.91795 0.00000 0.00000 -0.00005 -0.00005 1.91790 A8 1.72110 0.00001 0.00000 0.00003 0.00003 1.72113 A9 2.11026 0.00000 0.00000 -0.00013 -0.00013 2.11013 A10 2.10582 -0.00001 0.00000 -0.00008 -0.00008 2.10574 A11 1.91781 0.00000 0.00000 0.00009 0.00009 1.91790 A12 1.72097 0.00000 0.00000 0.00016 0.00016 1.72113 A13 1.99341 0.00000 0.00000 -0.00016 -0.00016 1.99325 A14 1.56347 0.00001 0.00000 0.00053 0.00053 1.56401 A15 1.28188 0.00000 0.00000 0.00047 0.00047 1.28235 A16 1.57180 0.00001 0.00000 0.00028 0.00028 1.57209 A17 2.04272 0.00000 0.00000 0.00025 0.00025 2.04296 A18 1.78108 0.00001 0.00000 0.00026 0.00026 1.78134 A19 1.74434 0.00000 0.00000 -0.00033 -0.00033 1.74401 A20 1.97865 0.00000 0.00000 -0.00003 -0.00003 1.97862 A21 2.12516 0.00001 0.00000 0.00004 0.00004 2.12521 A22 2.11118 -0.00001 0.00000 -0.00006 -0.00006 2.11113 A23 1.42014 0.00001 0.00000 -0.00019 -0.00019 1.41994 A24 2.09692 0.00000 0.00000 -0.00006 -0.00006 2.09686 A25 2.10677 0.00000 0.00000 0.00007 0.00007 2.10684 A26 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A27 2.06542 0.00000 0.00000 0.00004 0.00004 2.06545 A28 2.10678 0.00001 0.00000 0.00007 0.00007 2.10684 A29 2.09695 -0.00001 0.00000 -0.00009 -0.00009 2.09686 A30 1.74391 0.00000 0.00000 0.00010 0.00010 1.74401 A31 1.78132 0.00001 0.00000 0.00003 0.00003 1.78134 A32 2.12525 0.00000 0.00000 -0.00004 -0.00004 2.12521 A33 2.11131 0.00000 0.00000 -0.00018 -0.00018 2.11113 A34 1.97865 0.00000 0.00000 -0.00003 -0.00003 1.97862 D1 -2.71449 0.00001 0.00000 0.00020 0.00020 -2.71429 D2 0.00086 0.00000 0.00000 -0.00086 -0.00086 0.00000 D3 1.78895 0.00000 0.00000 -0.00048 -0.00048 1.78847 D4 2.24569 0.00000 0.00000 -0.00044 -0.00044 2.24525 D5 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D6 2.71536 -0.00001 0.00000 -0.00107 -0.00107 2.71429 D7 -1.77973 -0.00001 0.00000 -0.00069 -0.00069 -1.78043 D8 -1.32299 -0.00001 0.00000 -0.00066 -0.00066 -1.32365 D9 1.77988 0.00001 0.00000 0.00054 0.00054 1.78043 D10 -1.78795 0.00000 0.00000 -0.00051 -0.00051 -1.78847 D11 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D12 0.45688 0.00000 0.00000 -0.00010 -0.00010 0.45678 D13 1.32295 0.00001 0.00000 0.00070 0.00070 1.32365 D14 -2.24489 0.00000 0.00000 -0.00036 -0.00036 -2.24525 D15 -0.45680 0.00000 0.00000 0.00002 0.00002 -0.45678 D16 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D17 0.94347 0.00000 0.00000 0.00007 0.00007 0.94354 D18 -1.23566 0.00000 0.00000 0.00017 0.00017 -1.23549 D19 -1.04990 0.00000 0.00000 0.00020 0.00020 -1.04971 D20 3.05416 0.00000 0.00000 0.00029 0.00029 3.05445 D21 3.08788 0.00000 0.00000 -0.00003 -0.00003 3.08785 D22 0.90876 0.00000 0.00000 0.00007 0.00007 0.90882 D23 -0.87114 0.00000 0.00000 0.00001 0.00001 -0.87113 D24 -0.90893 0.00001 0.00000 0.00011 0.00011 -0.90882 D25 -3.08812 0.00001 0.00000 0.00026 0.00026 -3.08785 D26 -3.05445 0.00000 0.00000 0.00000 0.00000 -3.05445 D27 1.04956 0.00000 0.00000 0.00015 0.00015 1.04971 D28 1.23533 0.00000 0.00000 0.00016 0.00016 1.23549 D29 -0.94385 0.00000 0.00000 0.00032 0.00032 -0.94354 D30 1.38438 0.00001 0.00000 0.00055 0.00055 1.38493 D31 -2.14254 0.00001 0.00000 0.00040 0.00040 -2.14214 D32 1.91836 0.00001 0.00000 0.00035 0.00035 1.91871 D33 -1.04090 0.00001 0.00000 0.00021 0.00021 -1.04069 D34 -2.73997 0.00000 0.00000 0.00044 0.00044 -2.73953 D35 0.58396 0.00000 0.00000 0.00029 0.00029 0.58425 D36 -0.01247 0.00000 0.00000 0.00028 0.00028 -0.01219 D37 -2.97174 0.00000 0.00000 0.00014 0.00014 -2.97159 D38 2.96254 0.00000 0.00000 0.00007 0.00007 2.96261 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D41 -2.96248 -0.00001 0.00000 -0.00013 -0.00013 -2.96261 D42 1.04043 0.00000 0.00000 0.00026 0.00026 1.04069 D43 -0.58379 0.00000 0.00000 -0.00046 -0.00046 -0.58425 D44 2.97130 0.00001 0.00000 0.00029 0.00029 2.97159 D45 -1.91890 0.00000 0.00000 0.00018 0.00018 -1.91872 D46 2.74007 0.00000 0.00000 -0.00054 -0.00054 2.73953 D47 0.01198 0.00000 0.00000 0.00021 0.00021 0.01219 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001179 0.001800 YES RMS Displacement 0.000312 0.001200 YES Predicted change in Energy=-9.604696D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = -0.0001 ! ! R4 R(1,7) 2.1141 -DE/DX = 0.0 ! ! R5 R(1,8) 2.3321 -DE/DX = 0.0 ! ! R6 R(3,8) 2.2741 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R9 R(4,14) 2.1152 -DE/DX = 0.0 ! ! R10 R(4,15) 2.3327 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0856 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R13 R(7,10) 1.3798 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R15 R(10,12) 1.4112 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3797 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0856 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2117 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6489 -DE/DX = 0.0 ! ! A3 A(2,1,7) 90.0884 -DE/DX = 0.0 ! ! A4 A(2,1,8) 117.0765 -DE/DX = 0.0 ! ! A5 A(3,1,4) 120.8993 -DE/DX = 0.0 ! ! A6 A(3,1,7) 89.585 -DE/DX = 0.0 ! ! A7 A(4,1,7) 109.8903 -DE/DX = 0.0 ! ! A8 A(4,1,8) 98.6115 -DE/DX = 0.0 ! ! A9 A(1,4,5) 120.9088 -DE/DX = 0.0 ! ! A10 A(1,4,6) 120.6548 -DE/DX = 0.0 ! ! A11 A(1,4,14) 109.8822 -DE/DX = 0.0 ! ! A12 A(1,4,15) 98.6043 -DE/DX = 0.0 ! ! A13 A(5,4,6) 114.2138 -DE/DX = 0.0 ! ! A14 A(5,4,14) 89.5803 -DE/DX = 0.0 ! ! A15 A(5,4,15) 73.4462 -DE/DX = 0.0 ! ! A16 A(6,4,14) 90.0576 -DE/DX = 0.0 ! ! A17 A(6,4,15) 117.0391 -DE/DX = 0.0 ! ! A18 A(1,7,9) 102.0483 -DE/DX = 0.0 ! ! A19 A(1,7,10) 99.9434 -DE/DX = 0.0 ! ! A20 A(8,7,9) 113.3684 -DE/DX = 0.0 ! ! A21 A(8,7,10) 121.7629 -DE/DX = 0.0 ! ! A22 A(9,7,10) 120.962 -DE/DX = 0.0 ! ! A23 A(3,8,7) 81.3679 -DE/DX = 0.0 ! ! A24 A(7,10,11) 120.1444 -DE/DX = 0.0 ! ! A25 A(7,10,12) 120.709 -DE/DX = 0.0 ! ! A26 A(11,10,12) 118.3412 -DE/DX = 0.0 ! ! A27 A(10,12,13) 118.3397 -DE/DX = 0.0 ! ! A28 A(10,12,14) 120.7094 -DE/DX = 0.0 ! ! A29 A(13,12,14) 120.1461 -DE/DX = 0.0 ! ! A30 A(4,14,12) 99.9188 -DE/DX = 0.0 ! ! A31 A(4,14,16) 102.0619 -DE/DX = 0.0 ! ! A32 A(12,14,15) 121.7679 -DE/DX = 0.0 ! ! A33 A(12,14,16) 120.9691 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.3681 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.5288 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0492 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) 102.4991 -DE/DX = 0.0 ! ! D4 D(2,1,4,15) 128.6686 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 0.0008 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 155.5789 -DE/DX = 0.0 ! ! D7 D(3,1,4,14) -101.9713 -DE/DX = 0.0 ! ! D8 D(3,1,4,15) -75.8017 -DE/DX = 0.0 ! ! D9 D(7,1,4,5) 101.9797 -DE/DX = 0.0 ! ! D10 D(7,1,4,6) -102.4422 -DE/DX = 0.0 ! ! D11 D(7,1,4,14) 0.0076 -DE/DX = 0.0 ! ! D12 D(7,1,4,15) 26.1772 -DE/DX = 0.0 ! ! D13 D(8,1,4,5) 75.7993 -DE/DX = 0.0 ! ! D14 D(8,1,4,6) -128.6226 -DE/DX = 0.0 ! ! D15 D(8,1,4,14) -26.1727 -DE/DX = 0.0 ! ! D16 D(8,1,4,15) -0.0032 -DE/DX = 0.0 ! ! D17 D(2,1,7,9) 54.0567 -DE/DX = 0.0 ! ! D18 D(2,1,7,10) -70.798 -DE/DX = 0.0 ! ! D19 D(3,1,7,9) -60.1551 -DE/DX = 0.0 ! ! D20 D(3,1,7,10) 174.9902 -DE/DX = 0.0 ! ! D21 D(4,1,7,9) 176.9226 -DE/DX = 0.0 ! ! D22 D(4,1,7,10) 52.0679 -DE/DX = 0.0 ! ! D23 D(7,3,8,1) -49.9127 -DE/DX = 0.0 ! ! D24 D(1,4,14,12) -52.0781 -DE/DX = 0.0 ! ! D25 D(1,4,14,16) -176.936 -DE/DX = 0.0 ! ! D26 D(5,4,14,12) -175.0069 -DE/DX = 0.0 ! ! D27 D(5,4,14,16) 60.1352 -DE/DX = 0.0 ! ! D28 D(6,4,14,12) 70.7791 -DE/DX = 0.0 ! ! D29 D(6,4,14,16) -54.0788 -DE/DX = 0.0 ! ! D30 D(9,7,8,3) 79.319 -DE/DX = 0.0 ! ! D31 D(10,7,8,3) -122.7587 -DE/DX = 0.0 ! ! D32 D(1,7,10,11) 109.914 -DE/DX = 0.0 ! ! D33 D(1,7,10,12) -59.6392 -DE/DX = 0.0 ! ! D34 D(8,7,10,11) -156.9885 -DE/DX = 0.0 ! ! D35 D(8,7,10,12) 33.4583 -DE/DX = 0.0 ! ! D36 D(9,7,10,11) -0.7148 -DE/DX = 0.0 ! ! D37 D(9,7,10,12) -170.2679 -DE/DX = 0.0 ! ! D38 D(7,10,12,13) 169.7412 -DE/DX = 0.0 ! ! D39 D(7,10,12,14) -0.0002 -DE/DX = 0.0 ! ! D40 D(11,10,12,13) 0.0035 -DE/DX = 0.0 ! ! D41 D(11,10,12,14) -169.7379 -DE/DX = 0.0 ! ! D42 D(10,12,14,4) 59.6121 -DE/DX = 0.0 ! ! D43 D(10,12,14,15) -33.4487 -DE/DX = 0.0 ! ! D44 D(10,12,14,16) 170.2432 -DE/DX = 0.0 ! ! D45 D(13,12,14,4) -109.9446 -DE/DX = 0.0 ! ! D46 D(13,12,14,15) 156.9947 -DE/DX = 0.0 ! ! D47 D(13,12,14,16) 0.6865 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-139|Freq|RPM6|ZDO|C6H10|GCW114|23-Jan-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||opt_ TS_02_after proposed structure||0,1|C,-1.7468995901,2.2658157351,0.014 2230008|H,-1.6021942947,2.8212081526,-0.9046031882|H,-2.2747589747,2.8 128497253,0.7853406898|C,-1.7246790553,0.884221486,0.0131273722|H,-2.2 34590249,0.3191447191,0.7832472049|H,-1.5614350946,0.3351610105,-0.906 3575335|C,0.0848552706,3.0140538889,0.7588302079|H,-0.2145768842,2.638 3347447,1.7323032046|H,-0.0474941314,4.0825218776,0.6519492356|C,0.968 5969499,2.324250497,-0.045550598|H,1.5381518261,2.851356206,-0.8104785 937|C,0.9917329628,0.9132670322,-0.0463142166|H,1.5783103993,0.4059674 094,-0.8117853431|C,0.1311509365,0.1940233524,0.7572593285|H,-0.180587 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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 23 15:33:37 2017.