Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5176. 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 16-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State St ructures\Exercise 1\ts_structure_opt.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.40248 0.57276 0. H -0.11167 0.36857 0.93186 H 0.67941 1.61092 -0.11691 C 0.90854 -0.40229 -0.79901 H 1.62455 -0.16302 -1.58607 C 0.37715 -1.73435 -0.78138 H 0.7224 -2.42037 -1.55414 C -0.67189 -2.06352 0.02646 H -0.8534 -1.56299 0.97417 H -1.156 -3.0303 -0.04533 C -2.16357 -0.80391 -0.74704 H -2.82423 -1.16742 0.03278 H -2.17714 -1.4032 -1.65152 C -1.72403 0.48486 -0.76136 H -1.32025 0.94316 -1.65385 H -1.95382 1.18178 0.03209 Add virtual bond connecting atoms C11 and C8 Dist= 3.97D+00. Add virtual bond connecting atoms H12 and H9 Dist= 4.19D+00. Add virtual bond connecting atoms H16 and H2 Dist= 4.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0837 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0808 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3584 calculate D2E/DX2 analytically ! ! R4 R(2,16) 2.2055 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4343 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0895 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3643 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.087 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0836 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.1 calculate D2E/DX2 analytically ! ! R12 R(9,12) 2.2197 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0848 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0851 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.3617 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0815 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0808 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3007 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.1816 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 122.032 calculate D2E/DX2 analytically ! ! A4 A(1,2,16) 88.6244 calculate D2E/DX2 analytically ! ! A5 A(1,4,5) 120.771 calculate D2E/DX2 analytically ! ! A6 A(1,4,6) 121.4256 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 117.1214 calculate D2E/DX2 analytically ! ! A8 A(4,6,7) 117.3021 calculate D2E/DX2 analytically ! ! A9 A(4,6,8) 121.0794 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 120.7784 calculate D2E/DX2 analytically ! ! A11 A(6,8,9) 122.2433 calculate D2E/DX2 analytically ! ! A12 A(6,8,10) 121.3007 calculate D2E/DX2 analytically ! ! A13 A(6,8,11) 100.5654 calculate D2E/DX2 analytically ! ! A14 A(9,8,10) 113.2031 calculate D2E/DX2 analytically ! ! A15 A(9,8,11) 85.7754 calculate D2E/DX2 analytically ! ! A16 A(10,8,11) 101.1517 calculate D2E/DX2 analytically ! ! A17 A(8,9,12) 81.9842 calculate D2E/DX2 analytically ! ! A18 A(8,11,12) 88.0985 calculate D2E/DX2 analytically ! ! A19 A(8,11,13) 89.1198 calculate D2E/DX2 analytically ! ! A20 A(8,11,14) 110.0152 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 113.9869 calculate D2E/DX2 analytically ! ! A22 A(12,11,14) 121.4191 calculate D2E/DX2 analytically ! ! A23 A(13,11,14) 121.1963 calculate D2E/DX2 analytically ! ! A24 A(9,12,11) 79.8542 calculate D2E/DX2 analytically ! ! A25 A(11,14,15) 122.0229 calculate D2E/DX2 analytically ! ! A26 A(11,14,16) 122.272 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 114.3282 calculate D2E/DX2 analytically ! ! A28 A(2,16,14) 83.348 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,16) 79.0259 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,16) -114.6527 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) -164.6291 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) 25.1077 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 0.5266 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -169.7366 calculate D2E/DX2 analytically ! ! D7 D(1,2,16,14) 51.846 calculate D2E/DX2 analytically ! ! D8 D(1,4,6,7) 170.6034 calculate D2E/DX2 analytically ! ! D9 D(1,4,6,8) 1.02 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D11 D(5,4,6,8) -169.5835 calculate D2E/DX2 analytically ! ! D12 D(4,6,8,9) -29.4969 calculate D2E/DX2 analytically ! ! D13 D(4,6,8,10) 172.2684 calculate D2E/DX2 analytically ! ! D14 D(4,6,8,11) 62.1681 calculate D2E/DX2 analytically ! ! D15 D(7,6,8,9) 161.2809 calculate D2E/DX2 analytically ! ! D16 D(7,6,8,10) 3.0462 calculate D2E/DX2 analytically ! ! D17 D(7,6,8,11) -107.0541 calculate D2E/DX2 analytically ! ! D18 D(6,8,9,12) 123.5592 calculate D2E/DX2 analytically ! ! D19 D(10,8,9,12) -76.6054 calculate D2E/DX2 analytically ! ! D20 D(11,8,9,12) 23.7257 calculate D2E/DX2 analytically ! ! D21 D(6,8,11,12) -176.691 calculate D2E/DX2 analytically ! ! D22 D(6,8,11,13) 69.273 calculate D2E/DX2 analytically ! ! D23 D(6,8,11,14) -53.8019 calculate D2E/DX2 analytically ! ! D24 D(9,8,11,12) -54.6574 calculate D2E/DX2 analytically ! ! D25 D(9,8,11,13) -168.6933 calculate D2E/DX2 analytically ! ! D26 D(9,8,11,14) 68.2318 calculate D2E/DX2 analytically ! ! D27 D(10,8,11,12) 58.1793 calculate D2E/DX2 analytically ! ! D28 D(10,8,11,13) -55.8566 calculate D2E/DX2 analytically ! ! D29 D(10,8,11,14) -178.9315 calculate D2E/DX2 analytically ! ! D30 D(8,9,12,11) -52.1057 calculate D2E/DX2 analytically ! ! D31 D(8,11,12,9) 23.8733 calculate D2E/DX2 analytically ! ! D32 D(13,11,12,9) 112.0627 calculate D2E/DX2 analytically ! ! D33 D(14,11,12,9) -88.5234 calculate D2E/DX2 analytically ! ! D34 D(8,11,14,15) 98.0427 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,16) -96.1161 calculate D2E/DX2 analytically ! ! D36 D(12,11,14,15) -161.5214 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,16) 4.3199 calculate D2E/DX2 analytically ! ! D38 D(13,11,14,15) -3.58 calculate D2E/DX2 analytically ! ! D39 D(13,11,14,16) 162.2613 calculate D2E/DX2 analytically ! ! D40 D(11,14,16,2) 88.5126 calculate D2E/DX2 analytically ! ! D41 D(15,14,16,2) -104.6432 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.402477 0.572755 0.000000 2 1 0 -0.111673 0.368568 0.931862 3 1 0 0.679408 1.610920 -0.116906 4 6 0 0.908544 -0.402286 -0.799005 5 1 0 1.624549 -0.163016 -1.586074 6 6 0 0.377147 -1.734354 -0.781379 7 1 0 0.722396 -2.420373 -1.554142 8 6 0 -0.671894 -2.063517 0.026463 9 1 0 -0.853396 -1.562989 0.974167 10 1 0 -1.155997 -3.030299 -0.045334 11 6 0 -2.163568 -0.803909 -0.747039 12 1 0 -2.824229 -1.167425 0.032780 13 1 0 -2.177141 -1.403196 -1.651517 14 6 0 -1.724029 0.484856 -0.761361 15 1 0 -1.320251 0.943163 -1.653845 16 1 0 -1.953815 1.181780 0.032086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083702 0.000000 3 H 1.080807 1.808082 0.000000 4 C 1.358388 2.151966 2.137934 0.000000 5 H 2.133178 3.104360 2.489698 1.090592 0.000000 6 C 2.435969 2.756160 3.423995 1.434259 2.161631 7 H 3.387701 3.828065 4.280049 2.162766 2.431164 8 C 2.846911 2.654926 3.917660 2.436980 3.389075 9 H 2.662259 2.069506 3.689665 2.756048 3.828181 10 H 3.925926 3.687522 4.991468 3.425902 4.280961 11 C 3.006303 2.898911 3.782985 3.098689 3.932500 12 H 3.666188 3.244315 4.474045 3.900115 4.839540 13 H 3.645040 3.752220 4.427166 3.354109 3.999397 14 C 2.260404 2.340987 2.731273 2.778287 3.508969 15 H 2.416650 2.911477 2.608969 2.740166 3.146438 16 H 2.433938 2.205538 2.672120 3.375363 4.151097 6 7 8 9 10 6 C 0.000000 7 H 1.089487 0.000000 8 C 1.364347 2.137686 0.000000 9 H 2.150708 3.100093 1.087021 0.000000 10 H 2.138169 2.485331 1.083595 1.812167 0.000000 11 C 2.705945 3.404873 2.100002 2.292445 2.542519 12 H 3.351577 4.082493 2.331430 2.219654 2.501879 13 H 2.718675 3.074320 2.348917 2.944835 2.504001 14 C 3.056180 3.879929 2.867379 2.822008 3.632034 15 H 3.288078 3.936461 3.504843 3.661311 4.289835 16 H 3.820857 4.759594 3.489313 3.103578 4.287670 11 12 13 14 15 11 C 0.000000 12 H 1.084774 0.000000 13 H 1.085085 1.819661 0.000000 14 C 1.361732 2.138021 2.135984 0.000000 15 H 2.141434 3.092125 2.497932 1.081485 0.000000 16 H 2.143360 2.505271 3.092975 1.080770 1.816784 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937219 -1.210180 0.500236 2 1 0 -0.423069 -1.005994 1.432098 3 1 0 -1.214150 -2.248345 0.383330 4 6 0 -1.443285 -0.235139 -0.298769 5 1 0 -2.159290 -0.474409 -1.085838 6 6 0 -0.911887 1.096929 -0.281143 7 1 0 -1.257136 1.782948 -1.053906 8 6 0 0.137154 1.426091 0.526699 9 1 0 0.318656 0.925563 1.474403 10 1 0 0.621257 2.392873 0.454902 11 6 0 1.628827 0.166482 -0.246803 12 1 0 2.289488 0.529998 0.533016 13 1 0 1.642400 0.765769 -1.151281 14 6 0 1.189287 -1.122283 -0.261125 15 1 0 0.785509 -1.580589 -1.153609 16 1 0 1.419073 -1.819207 0.532322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3895836 3.7725146 2.4167959 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 143.7815489343 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) = 0.110717213768 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 1.0053 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=1.66D-02 Max=1.13D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.81D-03 Max=3.23D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.01D-04 Max=5.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.52D-05 Max=9.15D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.56D-05 Max=1.12D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.84D-06 Max=2.05D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.04D-07 Max=4.71D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.09D-07 Max=8.30D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 11 RMS=1.87D-08 Max=1.47D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.74D-09 Max=1.69D-08 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 -- -1.05921 -0.95750 -0.93121 -0.80539 -0.75242 Alpha occ. eigenvalues -- -0.65943 -0.62028 -0.58885 -0.53512 -0.51579 Alpha occ. eigenvalues -- -0.50485 -0.46116 -0.45706 -0.43952 -0.42890 Alpha occ. eigenvalues -- -0.34050 -0.32357 Alpha virt. eigenvalues -- 0.01427 0.03789 0.09461 0.17871 0.19498 Alpha virt. eigenvalues -- 0.20972 0.21399 0.21668 0.21959 0.22252 Alpha virt. eigenvalues -- 0.22862 0.23628 0.23666 0.23918 0.24562 Alpha virt. eigenvalues -- 0.24615 0.24922 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.291974 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847435 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861578 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.131810 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863802 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158941 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861973 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.265039 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848674 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.863828 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.278764 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861328 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.855184 0.000000 0.000000 0.000000 14 C 0.000000 4.293704 0.000000 0.000000 15 H 0.000000 0.000000 0.854160 0.000000 16 H 0.000000 0.000000 0.000000 0.861809 Mulliken charges: 1 1 C -0.291974 2 H 0.152565 3 H 0.138422 4 C -0.131810 5 H 0.136198 6 C -0.158941 7 H 0.138027 8 C -0.265039 9 H 0.151326 10 H 0.136172 11 C -0.278764 12 H 0.138672 13 H 0.144816 14 C -0.293704 15 H 0.145840 16 H 0.138191 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000986 4 C 0.004389 6 C -0.020914 8 C 0.022458 11 C 0.004725 14 C -0.009673 APT charges: 1 1 C -0.291974 2 H 0.152565 3 H 0.138422 4 C -0.131810 5 H 0.136198 6 C -0.158941 7 H 0.138027 8 C -0.265039 9 H 0.151326 10 H 0.136172 11 C -0.278764 12 H 0.138672 13 H 0.144816 14 C -0.293704 15 H 0.145840 16 H 0.138191 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000986 4 C 0.004389 6 C -0.020914 8 C 0.022458 11 C 0.004725 14 C -0.009673 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3940 Y= -0.0297 Z= 0.1409 Tot= 0.4194 N-N= 1.437815489343D+02 E-N=-2.455532367165D+02 KE=-2.102693900197D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 44.536 3.839 56.684 10.713 -4.383 25.663 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 0.012767504 0.000532103 0.004588892 2 1 0.000002704 -0.000012987 -0.000004084 3 1 0.000002751 0.000000511 -0.000010925 4 6 0.000006790 0.000010228 0.000003334 5 1 -0.000003214 -0.000002669 -0.000001059 6 6 -0.000003591 -0.000013898 -0.000004500 7 1 -0.000000610 0.000006846 0.000000791 8 6 0.015190036 -0.012842298 0.007884041 9 1 -0.000005718 0.000010993 -0.000009794 10 1 0.000007743 -0.000001613 0.000004219 11 6 -0.015196516 0.012824609 -0.007874164 12 1 0.000001041 0.000002506 0.000000901 13 1 0.000007854 0.000010198 0.000001670 14 6 -0.012773581 -0.000535350 -0.004577892 15 1 -0.000003722 0.000007764 0.000001420 16 1 0.000000530 0.000003057 -0.000002851 ------------------------------------------------------------------- Cartesian Forces: Max 0.015196516 RMS 0.005172013 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019745199 RMS 0.003414281 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04828 0.00244 0.00768 0.00868 0.01118 Eigenvalues --- 0.01483 0.01881 0.02102 0.02173 0.02332 Eigenvalues --- 0.02618 0.02824 0.03053 0.03138 0.03592 Eigenvalues --- 0.04160 0.04586 0.04730 0.05482 0.06322 Eigenvalues --- 0.07976 0.08787 0.09164 0.10544 0.10956 Eigenvalues --- 0.11337 0.11617 0.13940 0.22516 0.24457 Eigenvalues --- 0.24825 0.26254 0.26891 0.27013 0.27266 Eigenvalues --- 0.27590 0.27786 0.28159 0.41712 0.62441 Eigenvalues --- 0.64056 0.69625 Eigenvectors required to have negative eigenvalues: R11 A4 D39 D2 D4 1 -0.56577 -0.24473 -0.23482 -0.23452 0.22890 D36 D41 D3 D12 R4 1 0.20918 -0.19347 0.18537 -0.18439 -0.17004 RFO step: Lambda0=1.053710330D-02 Lambda=-4.18786741D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03733166 RMS(Int)= 0.00239904 Iteration 2 RMS(Cart)= 0.00188947 RMS(Int)= 0.00131578 Iteration 3 RMS(Cart)= 0.00000473 RMS(Int)= 0.00131577 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00131577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04790 0.00186 0.00000 -0.00286 -0.00275 2.04515 R2 2.04243 0.00000 0.00000 0.00196 0.00196 2.04439 R3 2.56698 0.00077 0.00000 0.03474 0.03513 2.60211 R4 4.16786 0.00987 0.00000 0.07459 0.07465 4.24251 R5 2.06092 0.00000 0.00000 -0.00099 -0.00099 2.05993 R6 2.71036 0.00231 0.00000 -0.04888 -0.04853 2.66183 R7 2.05883 -0.00001 0.00000 -0.00103 -0.00103 2.05780 R8 2.57824 0.00166 0.00000 0.03773 0.03771 2.61596 R9 2.05417 -0.00002 0.00000 0.00111 0.00131 2.05548 R10 2.04770 0.00000 0.00000 0.00047 0.00047 2.04817 R11 3.96843 0.01975 0.00000 -0.14321 -0.14377 3.82466 R12 4.19454 0.00379 0.00000 0.09248 0.09270 4.28724 R13 2.04993 -0.00116 0.00000 0.00045 0.00053 2.05046 R14 2.05051 -0.00001 0.00000 0.00107 0.00107 2.05158 R15 2.57330 -0.00220 0.00000 0.04121 0.04085 2.61415 R16 2.04371 0.00000 0.00000 0.00100 0.00100 2.04471 R17 2.04236 -0.00036 0.00000 -0.00165 -0.00204 2.04032 A1 1.97747 -0.00015 0.00000 -0.00455 -0.00593 1.97154 A2 2.14993 0.00057 0.00000 -0.00371 -0.00806 2.14187 A3 2.12986 0.00030 0.00000 -0.01838 -0.01978 2.11008 A4 1.54679 0.01188 0.00000 -0.10169 -0.10008 1.44671 A5 2.10785 -0.00077 0.00000 -0.01258 -0.01207 2.09578 A6 2.11928 0.00112 0.00000 -0.01471 -0.01588 2.10340 A7 2.04415 -0.00038 0.00000 0.02336 0.02374 2.06790 A8 2.04731 -0.00102 0.00000 0.02290 0.02367 2.07098 A9 2.11323 0.00224 0.00000 -0.01316 -0.01468 2.09855 A10 2.10798 -0.00089 0.00000 -0.01277 -0.01219 2.09579 A11 2.13355 -0.00058 0.00000 -0.02266 -0.02610 2.10745 A12 2.11710 0.00003 0.00000 -0.01725 -0.01819 2.09891 A13 1.75520 0.00629 0.00000 0.02311 0.02342 1.77861 A14 1.97577 0.00003 0.00000 0.00077 -0.00183 1.97393 A15 1.49706 -0.00357 0.00000 0.07191 0.07286 1.56992 A16 1.76543 -0.00195 0.00000 0.01632 0.01611 1.78154 A17 1.43090 0.00395 0.00000 -0.06165 -0.06166 1.36923 A18 1.53761 -0.00324 0.00000 0.04855 0.04878 1.58638 A19 1.55543 0.00261 0.00000 0.06649 0.06714 1.62257 A20 1.92013 -0.00004 0.00000 0.00944 0.00948 1.92961 A21 1.98945 0.00038 0.00000 -0.00025 -0.00447 1.98497 A22 2.11916 0.00130 0.00000 -0.02073 -0.02196 2.09721 A23 2.11527 -0.00141 0.00000 -0.02308 -0.02600 2.08928 A24 1.39372 0.00393 0.00000 -0.03724 -0.03760 1.35612 A25 2.12970 -0.00138 0.00000 -0.02182 -0.02591 2.10380 A26 2.13405 0.00315 0.00000 -0.01502 -0.01618 2.11786 A27 1.99540 -0.00105 0.00000 0.00646 0.00175 1.99715 A28 1.45470 0.00516 0.00000 -0.04308 -0.04263 1.41206 D1 1.37926 0.00181 0.00000 0.00392 0.00367 1.38293 D2 -2.00107 0.00511 0.00000 -0.11919 -0.11987 -2.12094 D3 -2.87332 -0.00279 0.00000 0.13100 0.13102 -2.74230 D4 0.43821 -0.00262 0.00000 0.15664 0.15581 0.59403 D5 0.00919 0.00074 0.00000 -0.00054 -0.00002 0.00917 D6 -2.96246 0.00092 0.00000 0.02510 0.02477 -2.93769 D7 0.90488 0.00202 0.00000 -0.04931 -0.05265 0.85223 D8 2.97759 -0.00036 0.00000 -0.01784 -0.01733 2.96026 D9 0.01780 -0.00227 0.00000 0.00198 0.00263 0.02044 D10 0.00000 -0.00015 0.00000 0.01010 0.01034 0.01034 D11 -2.95979 -0.00205 0.00000 0.02993 0.03031 -2.92948 D12 -0.51482 0.00133 0.00000 -0.13777 -0.13645 -0.65127 D13 3.00665 0.00302 0.00000 -0.01184 -0.01204 2.99461 D14 1.08504 0.00092 0.00000 -0.04142 -0.04079 1.04425 D15 2.81488 -0.00064 0.00000 -0.12094 -0.11991 2.69497 D16 0.05317 0.00104 0.00000 0.00499 0.00450 0.05767 D17 -1.86845 -0.00105 0.00000 -0.02459 -0.02425 -1.89270 D18 2.15651 0.00385 0.00000 0.06536 0.06423 2.22074 D19 -1.33702 0.00230 0.00000 -0.05443 -0.05478 -1.39179 D20 0.41409 -0.00133 0.00000 -0.00631 -0.00605 0.40804 D21 -3.08384 0.00228 0.00000 0.01387 0.01421 -3.06963 D22 1.20904 0.00192 0.00000 0.01853 0.01801 1.22705 D23 -0.93902 0.00235 0.00000 0.01330 0.01362 -0.92540 D24 -0.95395 0.00126 0.00000 0.00398 0.00468 -0.94927 D25 -2.94425 0.00089 0.00000 0.00864 0.00849 -2.93577 D26 1.19087 0.00132 0.00000 0.00342 0.00409 1.19496 D27 1.01542 0.00063 0.00000 0.01796 0.01871 1.03413 D28 -0.97488 0.00026 0.00000 0.02262 0.02251 -0.95237 D29 -3.12294 0.00069 0.00000 0.01740 0.01812 -3.10483 D30 -0.90942 -0.00199 0.00000 0.04971 0.04985 -0.85956 D31 0.41667 -0.00123 0.00000 -0.00547 -0.00631 0.41036 D32 1.95586 0.00017 0.00000 0.08905 0.08872 2.04459 D33 -1.54502 0.00063 0.00000 -0.04366 -0.04363 -1.58866 D34 1.71117 0.00242 0.00000 0.09289 0.09204 1.80320 D35 -1.67754 0.00589 0.00000 -0.05999 -0.05963 -1.73717 D36 -2.81908 -0.00109 0.00000 0.15091 0.14937 -2.66971 D37 0.07540 0.00239 0.00000 -0.00197 -0.00229 0.07311 D38 -0.06248 -0.00018 0.00000 0.01336 0.01358 -0.04890 D39 2.83199 0.00330 0.00000 -0.13952 -0.13808 2.69391 D40 1.54484 -0.00165 0.00000 0.02154 0.02175 1.56659 D41 -1.82637 0.00149 0.00000 -0.12398 -0.12476 -1.95113 Item Value Threshold Converged? Maximum Force 0.019745 0.000450 NO RMS Force 0.003414 0.000300 NO Maximum Displacement 0.163187 0.001800 NO RMS Displacement 0.037534 0.001200 NO Predicted change in Energy= 3.937691D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.338419 0.558311 -0.015450 2 1 0 -0.080816 0.356890 0.961752 3 1 0 0.593053 1.599929 -0.158900 4 6 0 0.904262 -0.422362 -0.799137 5 1 0 1.625946 -0.155923 -1.571430 6 6 0 0.396012 -1.735899 -0.779126 7 1 0 0.747606 -2.443385 -1.528555 8 6 0 -0.695528 -2.049060 0.012562 9 1 0 -0.817529 -1.598418 0.994987 10 1 0 -1.171424 -3.019132 -0.072328 11 6 0 -2.117116 -0.813764 -0.728651 12 1 0 -2.819528 -1.137845 0.032227 13 1 0 -2.193962 -1.368285 -1.658832 14 6 0 -1.664354 0.493287 -0.745133 15 1 0 -1.343672 0.952416 -1.670942 16 1 0 -1.942844 1.193925 0.027710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082244 0.000000 3 H 1.081843 1.804192 0.000000 4 C 1.376976 2.162948 2.143925 0.000000 5 H 2.142178 3.097261 2.478936 1.090071 0.000000 6 C 2.418660 2.763655 3.398713 1.408580 2.153325 7 H 3.386310 3.837897 4.271794 2.154327 2.450674 8 C 2.805034 2.658464 3.873624 2.421638 3.388545 9 H 2.647391 2.089756 3.681117 2.750737 3.825945 10 H 3.883421 3.695439 4.945361 3.402931 4.274406 11 C 2.901878 2.893857 3.673628 3.047440 3.892755 12 H 3.584947 3.255578 4.379229 3.881970 4.826813 13 H 3.581261 3.782734 4.339072 3.351543 4.008635 14 C 2.132549 2.332307 2.581513 2.727475 3.454029 15 H 2.392782 2.980023 2.540954 2.775476 3.171269 16 H 2.368550 2.245041 2.574963 3.376695 4.137099 6 7 8 9 10 6 C 0.000000 7 H 1.088943 0.000000 8 C 1.384304 2.147828 0.000000 9 H 2.153848 3.087374 1.087715 0.000000 10 H 2.145485 2.476844 1.083846 1.811859 0.000000 11 C 2.677441 3.391481 2.023924 2.296854 2.487718 12 H 3.369815 4.106691 2.311293 2.268708 2.503281 13 H 2.759889 3.134587 2.345703 2.998381 2.507564 14 C 3.035710 3.880122 2.824227 2.849625 3.610088 15 H 3.323984 3.990636 3.501876 3.727031 4.284673 16 H 3.834722 4.784401 3.474619 3.162142 4.284267 11 12 13 14 15 11 C 0.000000 12 H 1.085056 0.000000 13 H 1.085651 1.817723 0.000000 14 C 1.383347 2.144600 2.140277 0.000000 15 H 2.146047 3.073780 2.471597 1.082016 0.000000 16 H 2.152502 2.491134 3.077727 1.079692 1.817347 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709747 -1.294521 0.496638 2 1 0 -0.306015 -1.040476 1.468087 3 1 0 -0.836444 -2.359904 0.357744 4 6 0 -1.401561 -0.392855 -0.280829 5 1 0 -2.094850 -0.747962 -1.043393 6 6 0 -1.058119 0.973163 -0.268975 7 1 0 -1.503363 1.630087 -1.014634 8 6 0 -0.003286 1.420069 0.508136 9 1 0 0.185562 0.990528 1.489438 10 1 0 0.348862 2.440957 0.415929 11 6 0 1.549607 0.366453 -0.249944 12 1 0 2.216553 0.776371 0.501385 13 1 0 1.546004 0.923628 -1.181707 14 6 0 1.260479 -0.986311 -0.258997 15 1 0 0.986822 -1.483882 -1.180026 16 1 0 1.632633 -1.645341 0.511012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4499776 3.9088811 2.4799317 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 144.3908006761 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\ts_structure_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998126 0.001264 -0.006902 -0.060787 Ang= 7.02 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) = 0.112480292401 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012521758 0.008088998 0.000310476 2 1 0.001157702 -0.001227209 0.001771324 3 1 0.000775202 0.000231033 0.000265937 4 6 0.000782096 -0.011917056 -0.005440729 5 1 0.000754667 -0.000334793 0.000580794 6 6 0.007830977 0.007406757 -0.005883181 7 1 0.000669370 -0.000226585 0.000480775 8 6 -0.010860453 0.002618837 0.002145357 9 1 0.000652920 -0.000871151 0.001163218 10 1 -0.000041257 -0.000222578 0.000151805 11 6 0.001582047 -0.014180812 0.002749202 12 1 -0.001438189 0.000407832 -0.000214267 13 1 -0.000631307 -0.000070714 -0.000450865 14 6 0.013919394 0.008771717 0.002788568 15 1 -0.000579488 0.000608362 -0.000576151 16 1 -0.002051922 0.000917361 0.000157738 ------------------------------------------------------------------- Cartesian Forces: Max 0.014180812 RMS 0.004967513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011733636 RMS 0.002623789 Search for a saddle point. Step number 2 out of a maximum of 96 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 --- -0.10322 0.00245 0.00809 0.00908 0.01166 Eigenvalues --- 0.01496 0.01895 0.02129 0.02236 0.02335 Eigenvalues --- 0.02612 0.02827 0.03099 0.03193 0.03642 Eigenvalues --- 0.04156 0.04593 0.04711 0.05470 0.06359 Eigenvalues --- 0.08219 0.08734 0.09391 0.10565 0.10959 Eigenvalues --- 0.11433 0.11971 0.13977 0.22509 0.24430 Eigenvalues --- 0.24821 0.26245 0.26886 0.27011 0.27261 Eigenvalues --- 0.27588 0.27779 0.28155 0.41514 0.62429 Eigenvalues --- 0.64034 0.69273 Eigenvectors required to have negative eigenvalues: R11 A4 D2 D39 D4 1 -0.53379 -0.27949 -0.24953 -0.22591 0.21762 D3 D36 D41 D35 D12 1 0.19343 0.18998 -0.18956 -0.16996 -0.16638 RFO step: Lambda0=2.915682781D-03 Lambda=-1.57513523D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01680510 RMS(Int)= 0.00045691 Iteration 2 RMS(Cart)= 0.00039970 RMS(Int)= 0.00030298 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00030298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04515 0.00084 0.00000 0.00470 0.00476 2.04990 R2 2.04439 0.00037 0.00000 -0.00156 -0.00156 2.04283 R3 2.60211 0.00963 0.00000 -0.00016 -0.00006 2.60205 R4 4.24251 -0.00472 0.00000 0.03267 0.03268 4.27519 R5 2.05993 0.00001 0.00000 0.00018 0.00018 2.06011 R6 2.66183 -0.00622 0.00000 0.00671 0.00677 2.66860 R7 2.05780 0.00003 0.00000 0.00101 0.00101 2.05882 R8 2.61596 0.00759 0.00000 -0.00728 -0.00732 2.60863 R9 2.05548 0.00036 0.00000 -0.00271 -0.00265 2.05283 R10 2.04817 0.00021 0.00000 -0.00226 -0.00226 2.04591 R11 3.82466 -0.00737 0.00000 0.13989 0.13972 3.96438 R12 4.28724 -0.00012 0.00000 0.01761 0.01772 4.30496 R13 2.05046 0.00116 0.00000 -0.00252 -0.00253 2.04793 R14 2.05158 0.00047 0.00000 -0.00270 -0.00270 2.04888 R15 2.61415 0.01173 0.00000 -0.00541 -0.00547 2.60868 R16 2.04471 0.00058 0.00000 0.00062 0.00062 2.04533 R17 2.04032 0.00137 0.00000 0.00413 0.00403 2.04435 A1 1.97154 0.00111 0.00000 0.01042 0.01047 1.98200 A2 2.14187 -0.00245 0.00000 -0.01281 -0.01294 2.12892 A3 2.11008 0.00028 0.00000 0.00595 0.00597 2.11605 A4 1.44671 -0.00681 0.00000 0.00619 0.00651 1.45322 A5 2.09578 -0.00006 0.00000 0.00104 0.00098 2.09677 A6 2.10340 0.00072 0.00000 0.00781 0.00779 2.11119 A7 2.06790 -0.00052 0.00000 -0.00545 -0.00554 2.06236 A8 2.07098 0.00010 0.00000 -0.00624 -0.00626 2.06471 A9 2.09855 -0.00077 0.00000 0.00923 0.00902 2.10758 A10 2.09579 0.00055 0.00000 0.00132 0.00127 2.09706 A11 2.10745 0.00091 0.00000 0.01982 0.01833 2.12578 A12 2.09891 0.00014 0.00000 0.01167 0.01109 2.11000 A13 1.77861 -0.00376 0.00000 -0.02981 -0.02943 1.74919 A14 1.97393 -0.00053 0.00000 0.00071 0.00011 1.97404 A15 1.56992 0.00154 0.00000 -0.03652 -0.03622 1.53371 A16 1.78154 0.00147 0.00000 -0.00094 -0.00091 1.78063 A17 1.36923 -0.00150 0.00000 0.03620 0.03630 1.40554 A18 1.58638 0.00166 0.00000 -0.01997 -0.01997 1.56641 A19 1.62257 -0.00075 0.00000 -0.03925 -0.03898 1.58359 A20 1.92961 -0.00075 0.00000 -0.01154 -0.01145 1.91816 A21 1.98497 -0.00032 0.00000 0.00699 0.00575 1.99072 A22 2.09721 -0.00049 0.00000 0.01217 0.01172 2.10893 A23 2.08928 0.00074 0.00000 0.01538 0.01434 2.10362 A24 1.35612 -0.00188 0.00000 0.02062 0.02065 1.37677 A25 2.10380 0.00111 0.00000 0.00730 0.00724 2.11104 A26 2.11786 -0.00249 0.00000 -0.00334 -0.00323 2.11463 A27 1.99715 0.00043 0.00000 -0.00051 -0.00059 1.99656 A28 1.41206 -0.00347 0.00000 -0.01094 -0.01100 1.40106 D1 1.38293 -0.00079 0.00000 0.00333 0.00327 1.38619 D2 -2.12094 -0.00376 0.00000 0.01542 0.01526 -2.10568 D3 -2.74230 0.00234 0.00000 -0.01842 -0.01829 -2.76059 D4 0.59403 0.00154 0.00000 -0.03817 -0.03816 0.55587 D5 0.00917 -0.00075 0.00000 -0.00495 -0.00492 0.00425 D6 -2.93769 -0.00155 0.00000 -0.02469 -0.02479 -2.96247 D7 0.85223 -0.00210 0.00000 0.01704 0.01686 0.86909 D8 2.96026 0.00040 0.00000 0.01200 0.01209 2.97236 D9 0.02044 0.00101 0.00000 -0.01214 -0.01198 0.00845 D10 0.01034 -0.00043 0.00000 -0.00812 -0.00807 0.00227 D11 -2.92948 0.00018 0.00000 -0.03226 -0.03215 -2.96163 D12 -0.65127 -0.00074 0.00000 0.06588 0.06632 -0.58495 D13 2.99461 -0.00177 0.00000 -0.00791 -0.00805 2.98656 D14 1.04425 -0.00099 0.00000 0.00913 0.00910 1.05335 D15 2.69497 -0.00007 0.00000 0.04225 0.04265 2.73762 D16 0.05767 -0.00110 0.00000 -0.03153 -0.03172 0.02594 D17 -1.89270 -0.00031 0.00000 -0.01449 -0.01457 -1.90727 D18 2.22074 -0.00284 0.00000 -0.06093 -0.06121 2.15954 D19 -1.39179 -0.00173 0.00000 0.01046 0.01036 -1.38144 D20 0.40804 0.00049 0.00000 -0.00648 -0.00631 0.40174 D21 -3.06963 -0.00120 0.00000 -0.00398 -0.00417 -3.07380 D22 1.22705 -0.00096 0.00000 -0.00815 -0.00837 1.21869 D23 -0.92540 -0.00118 0.00000 -0.00273 -0.00299 -0.92839 D24 -0.94927 -0.00036 0.00000 0.00360 0.00380 -0.94546 D25 -2.93577 -0.00012 0.00000 -0.00057 -0.00040 -2.93616 D26 1.19496 -0.00034 0.00000 0.00484 0.00498 1.19995 D27 1.03413 -0.00042 0.00000 -0.00428 -0.00428 1.02985 D28 -0.95237 -0.00017 0.00000 -0.00845 -0.00847 -0.96084 D29 -3.10483 -0.00039 0.00000 -0.00303 -0.00309 -3.10792 D30 -0.85956 0.00110 0.00000 -0.02121 -0.02065 -0.88022 D31 0.41036 0.00038 0.00000 -0.00545 -0.00566 0.40470 D32 2.04459 0.00028 0.00000 -0.05687 -0.05704 1.98755 D33 -1.58866 0.00034 0.00000 0.01775 0.01775 -1.57090 D34 1.80320 -0.00062 0.00000 -0.02040 -0.02040 1.78280 D35 -1.73717 -0.00333 0.00000 -0.01025 -0.01021 -1.74738 D36 -2.66971 0.00071 0.00000 -0.04733 -0.04762 -2.71733 D37 0.07311 -0.00200 0.00000 -0.03719 -0.03743 0.03568 D38 -0.04890 0.00046 0.00000 0.02933 0.02955 -0.01936 D39 2.69391 -0.00225 0.00000 0.03947 0.03973 2.73365 D40 1.56659 0.00116 0.00000 0.00928 0.00923 1.57581 D41 -1.95113 -0.00120 0.00000 0.02058 0.02053 -1.93059 Item Value Threshold Converged? Maximum Force 0.011734 0.000450 NO RMS Force 0.002624 0.000300 NO Maximum Displacement 0.049116 0.001800 NO RMS Displacement 0.016835 0.001200 NO Predicted change in Energy= 6.881601D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.344108 0.562807 -0.015742 2 1 0 -0.087245 0.344015 0.955223 3 1 0 0.609637 1.602550 -0.146230 4 6 0 0.896135 -0.419909 -0.806633 5 1 0 1.618689 -0.158527 -1.579972 6 6 0 0.394162 -1.739616 -0.782076 7 1 0 0.750819 -2.441964 -1.534716 8 6 0 -0.670767 -2.074812 0.029806 9 1 0 -0.823766 -1.603990 0.996755 10 1 0 -1.148958 -3.042692 -0.051863 11 6 0 -2.143107 -0.793679 -0.739565 12 1 0 -2.830354 -1.130513 0.027686 13 1 0 -2.186373 -1.371151 -1.656182 14 6 0 -1.676483 0.505469 -0.750618 15 1 0 -1.329627 0.964625 -1.667315 16 1 0 -1.958346 1.208072 0.022198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084761 0.000000 3 H 1.081017 1.811837 0.000000 4 C 1.376944 2.157487 2.146755 0.000000 5 H 2.142825 3.096768 2.484995 1.090165 0.000000 6 C 2.427123 2.755264 3.408930 1.412163 2.153125 7 H 3.391363 3.829337 4.278542 2.154049 2.443221 8 C 2.826496 2.654735 3.897873 2.427656 3.391924 9 H 2.661595 2.083005 3.693637 2.759042 3.833337 10 H 3.902585 3.689341 4.967880 3.410435 4.279415 11 C 2.924075 2.897106 3.697507 3.062873 3.906509 12 H 3.598114 3.249493 4.396978 3.884297 4.829421 13 H 3.582537 3.763983 4.352071 3.335933 3.994342 14 C 2.150841 2.337014 2.606763 2.734561 3.462207 15 H 2.385485 2.967554 2.545858 2.758935 3.156211 16 H 2.391464 2.262333 2.603558 3.389003 4.150870 6 7 8 9 10 6 C 0.000000 7 H 1.089479 0.000000 8 C 1.380429 2.145563 0.000000 9 H 2.160089 3.096750 1.086311 0.000000 10 H 2.147659 2.483723 1.082648 1.809754 0.000000 11 C 2.708199 3.424021 2.097860 2.326386 2.553296 12 H 3.379975 4.121384 2.357015 2.278085 2.547518 13 H 2.749362 3.128657 2.373764 2.991486 2.538527 14 C 3.054336 3.897944 2.877217 2.868842 3.654584 15 H 3.326863 3.993831 3.542949 3.735096 4.324455 16 H 3.856166 4.804823 3.526364 3.185079 4.327769 11 12 13 14 15 11 C 0.000000 12 H 1.083716 0.000000 13 H 1.084220 1.818799 0.000000 14 C 1.380452 2.147932 2.145167 0.000000 15 H 2.148046 3.084608 2.487968 1.082343 0.000000 16 H 2.149751 2.495878 3.085669 1.081823 1.819067 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.586311 -1.360376 0.504069 2 1 0 -0.206469 -1.041235 1.468733 3 1 0 -0.616612 -2.434437 0.385439 4 6 0 -1.347853 -0.532428 -0.289991 5 1 0 -2.000764 -0.955262 -1.053783 6 6 0 -1.149614 0.865729 -0.282108 7 1 0 -1.658393 1.463797 -1.037371 8 6 0 -0.178802 1.436563 0.516176 9 1 0 0.081867 1.021648 1.485696 10 1 0 0.073139 2.485197 0.421196 11 6 0 1.534180 0.503886 -0.256366 12 1 0 2.135943 0.992442 0.501020 13 1 0 1.441752 1.066694 -1.178450 14 6 0 1.365977 -0.866271 -0.251279 15 1 0 1.122054 -1.400582 -1.160387 16 1 0 1.802024 -1.480883 0.524902 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3935818 3.8506312 2.4478428 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 143.9698620396 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\ts_structure_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998749 0.003094 0.002739 -0.049836 Ang= 5.73 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) = 0.112854833052 A.U. after 14 cycles NFock= 13 Conv=0.76D-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 0.001761867 -0.001252254 0.000044769 2 1 -0.000005338 0.000130873 0.000061394 3 1 -0.000012381 0.000042883 0.000019627 4 6 0.000401781 0.002272211 0.000591770 5 1 -0.000145317 0.000055268 -0.000109211 6 6 -0.002060310 -0.001864484 0.001544796 7 1 -0.000144107 0.000031380 -0.000099087 8 6 0.003618784 -0.001634435 0.000233738 9 1 0.000024980 0.000264670 -0.000376631 10 1 -0.000019696 0.000182255 -0.000271663 11 6 -0.001923305 0.003613639 -0.001213070 12 1 0.000346141 -0.000052493 0.000049860 13 1 0.000257362 -0.000072619 0.000243139 14 6 -0.002282999 -0.001708236 -0.000720650 15 1 0.000040442 0.000000136 -0.000019975 16 1 0.000142096 -0.000008794 0.000021193 ------------------------------------------------------------------- Cartesian Forces: Max 0.003618784 RMS 0.001153310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002642656 RMS 0.000577661 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.12503 0.00242 0.00830 0.00905 0.01195 Eigenvalues --- 0.01441 0.01894 0.02136 0.02243 0.02342 Eigenvalues --- 0.02668 0.02852 0.03093 0.03213 0.03606 Eigenvalues --- 0.04157 0.04576 0.04729 0.05478 0.06393 Eigenvalues --- 0.08323 0.08744 0.09428 0.10640 0.10962 Eigenvalues --- 0.11439 0.12169 0.14071 0.22514 0.24451 Eigenvalues --- 0.24829 0.26246 0.26886 0.27012 0.27264 Eigenvalues --- 0.27589 0.27783 0.28155 0.41606 0.62424 Eigenvalues --- 0.64037 0.69329 Eigenvectors required to have negative eigenvalues: R11 A4 D2 D39 D4 1 -0.57036 -0.26528 -0.22471 -0.21739 0.20114 R4 D36 D3 D12 D41 1 -0.19145 0.18326 0.17457 -0.17398 -0.16733 RFO step: Lambda0=1.491977096D-04 Lambda=-8.38042295D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00938165 RMS(Int)= 0.00007320 Iteration 2 RMS(Cart)= 0.00007148 RMS(Int)= 0.00003474 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04990 -0.00001 0.00000 -0.00045 -0.00045 2.04945 R2 2.04283 0.00004 0.00000 0.00118 0.00118 2.04401 R3 2.60205 -0.00114 0.00000 0.00312 0.00315 2.60520 R4 4.27519 0.00117 0.00000 0.01591 0.01593 4.29112 R5 2.06011 -0.00001 0.00000 -0.00057 -0.00057 2.05954 R6 2.66860 0.00162 0.00000 -0.00166 -0.00163 2.66697 R7 2.05882 0.00000 0.00000 0.00006 0.00006 2.05887 R8 2.60863 -0.00202 0.00000 0.00055 0.00055 2.60918 R9 2.05283 -0.00017 0.00000 -0.00054 -0.00054 2.05229 R10 2.04591 -0.00013 0.00000 -0.00050 -0.00050 2.04541 R11 3.96438 0.00264 0.00000 0.00021 0.00016 3.96454 R12 4.30496 0.00041 0.00000 -0.00008 -0.00006 4.30489 R13 2.04793 -0.00031 0.00000 -0.00049 -0.00048 2.04745 R14 2.04888 -0.00018 0.00000 -0.00067 -0.00067 2.04821 R15 2.60868 -0.00209 0.00000 0.00207 0.00204 2.61072 R16 2.04533 0.00003 0.00000 0.00076 0.00076 2.04610 R17 2.04435 -0.00005 0.00000 0.00050 0.00046 2.04481 A1 1.98200 -0.00024 0.00000 -0.00354 -0.00357 1.97843 A2 2.12892 0.00049 0.00000 0.00052 0.00039 2.12931 A3 2.11605 -0.00009 0.00000 -0.00365 -0.00370 2.11235 A4 1.45322 0.00119 0.00000 -0.02472 -0.02464 1.42858 A5 2.09677 0.00005 0.00000 -0.00002 -0.00003 2.09674 A6 2.11119 -0.00020 0.00000 -0.00366 -0.00366 2.10752 A7 2.06236 0.00013 0.00000 0.00251 0.00250 2.06485 A8 2.06471 0.00000 0.00000 0.00122 0.00124 2.06595 A9 2.10758 0.00012 0.00000 -0.00182 -0.00186 2.10572 A10 2.09706 -0.00010 0.00000 -0.00023 -0.00022 2.09684 A11 2.12578 -0.00018 0.00000 -0.00306 -0.00307 2.12270 A12 2.11000 -0.00003 0.00000 -0.00112 -0.00109 2.10890 A13 1.74919 0.00080 0.00000 0.00114 0.00113 1.75031 A14 1.97404 0.00020 0.00000 0.00304 0.00304 1.97708 A15 1.53371 -0.00049 0.00000 0.00222 0.00223 1.53594 A16 1.78063 -0.00036 0.00000 -0.00049 -0.00050 1.78013 A17 1.40554 0.00051 0.00000 0.00231 0.00229 1.40782 A18 1.56641 -0.00048 0.00000 0.00238 0.00237 1.56879 A19 1.58359 0.00013 0.00000 -0.00178 -0.00176 1.58184 A20 1.91816 0.00009 0.00000 0.00196 0.00193 1.92009 A21 1.99072 0.00008 0.00000 0.00062 0.00062 1.99134 A22 2.10893 0.00015 0.00000 -0.00118 -0.00115 2.10778 A23 2.10362 -0.00011 0.00000 -0.00050 -0.00052 2.10310 A24 1.37677 0.00054 0.00000 0.00217 0.00215 1.37891 A25 2.11104 -0.00011 0.00000 -0.00343 -0.00353 2.10751 A26 2.11463 0.00035 0.00000 -0.00207 -0.00207 2.11256 A27 1.99656 -0.00009 0.00000 -0.00160 -0.00171 1.99484 A28 1.40106 0.00088 0.00000 -0.00427 -0.00425 1.39681 D1 1.38619 0.00018 0.00000 -0.00306 -0.00311 1.38308 D2 -2.10568 0.00063 0.00000 -0.02389 -0.02395 -2.12962 D3 -2.76059 -0.00042 0.00000 0.01627 0.01628 -2.74431 D4 0.55587 -0.00029 0.00000 0.02395 0.02392 0.57979 D5 0.00425 0.00005 0.00000 -0.00602 -0.00601 -0.00176 D6 -2.96247 0.00018 0.00000 0.00166 0.00163 -2.96085 D7 0.86909 0.00032 0.00000 -0.00088 -0.00101 0.86808 D8 2.97236 -0.00010 0.00000 -0.00641 -0.00638 2.96597 D9 0.00845 -0.00021 0.00000 -0.00114 -0.00112 0.00733 D10 0.00227 0.00004 0.00000 0.00135 0.00136 0.00363 D11 -2.96163 -0.00007 0.00000 0.00662 0.00662 -2.95502 D12 -0.58495 0.00026 0.00000 -0.01201 -0.01198 -0.59693 D13 2.98656 0.00025 0.00000 -0.00958 -0.00957 2.97699 D14 1.05335 0.00013 0.00000 -0.00931 -0.00929 1.04406 D15 2.73762 0.00013 0.00000 -0.00679 -0.00677 2.73085 D16 0.02594 0.00012 0.00000 -0.00436 -0.00436 0.02158 D17 -1.90727 0.00001 0.00000 -0.00409 -0.00408 -1.91135 D18 2.15954 0.00045 0.00000 -0.00110 -0.00114 2.15839 D19 -1.38144 0.00042 0.00000 -0.00418 -0.00419 -1.38563 D20 0.40174 -0.00017 0.00000 -0.00359 -0.00361 0.39813 D21 -3.07380 0.00030 0.00000 0.01350 0.01351 -3.06029 D22 1.21869 0.00023 0.00000 0.01285 0.01287 1.23155 D23 -0.92839 0.00027 0.00000 0.01368 0.01373 -0.91466 D24 -0.94546 0.00008 0.00000 0.01089 0.01089 -0.93458 D25 -2.93616 0.00001 0.00000 0.01023 0.01024 -2.92592 D26 1.19995 0.00005 0.00000 0.01107 0.01110 1.21105 D27 1.02985 0.00016 0.00000 0.01445 0.01445 1.04431 D28 -0.96084 0.00009 0.00000 0.01380 0.01381 -0.94704 D29 -3.10792 0.00013 0.00000 0.01464 0.01467 -3.09326 D30 -0.88022 -0.00036 0.00000 0.01029 0.01030 -0.86991 D31 0.40470 -0.00016 0.00000 -0.00362 -0.00364 0.40106 D32 1.98755 -0.00023 0.00000 -0.00450 -0.00450 1.98305 D33 -1.57090 0.00002 0.00000 -0.00720 -0.00718 -1.57808 D34 1.78280 0.00020 0.00000 0.00621 0.00620 1.78900 D35 -1.74738 0.00067 0.00000 -0.01587 -0.01586 -1.76324 D36 -2.71733 -0.00028 0.00000 0.00999 0.00995 -2.70737 D37 0.03568 0.00019 0.00000 -0.01210 -0.01210 0.02358 D38 -0.01936 0.00003 0.00000 0.00736 0.00736 -0.01200 D39 2.73365 0.00050 0.00000 -0.01472 -0.01470 2.71895 D40 1.57581 -0.00037 0.00000 -0.00391 -0.00393 1.57189 D41 -1.93059 0.00005 0.00000 -0.02502 -0.02503 -1.95562 Item Value Threshold Converged? Maximum Force 0.002643 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.035233 0.001800 NO RMS Displacement 0.009399 0.001200 NO Predicted change in Energy= 3.258080D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.330162 0.557943 -0.013858 2 1 0 -0.085716 0.338676 0.963463 3 1 0 0.590992 1.599435 -0.145043 4 6 0 0.893948 -0.420834 -0.804245 5 1 0 1.613588 -0.152534 -1.577507 6 6 0 0.397442 -1.741715 -0.781383 7 1 0 0.755244 -2.442390 -1.535081 8 6 0 -0.669607 -2.078660 0.027479 9 1 0 -0.818235 -1.613098 0.997329 10 1 0 -1.149748 -3.044640 -0.061392 11 6 0 -2.139017 -0.789678 -0.734583 12 1 0 -2.824159 -1.117452 0.038097 13 1 0 -2.191754 -1.370460 -1.648191 14 6 0 -1.665218 0.507908 -0.754990 15 1 0 -1.329583 0.960255 -1.679692 16 1 0 -1.949816 1.217928 0.010352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084522 0.000000 3 H 1.081641 1.810037 0.000000 4 C 1.378613 2.159025 2.146582 0.000000 5 H 2.144052 3.096038 2.483354 1.089863 0.000000 6 C 2.425293 2.757889 3.406710 1.411300 2.153676 7 H 3.390696 3.832006 4.277328 2.154078 2.445812 8 C 2.820092 2.657161 3.891948 2.425872 3.391006 9 H 2.656075 2.084982 3.689350 2.756580 3.831030 10 H 3.894997 3.691791 4.960303 3.407768 4.277723 11 C 2.903854 2.893541 3.675373 3.056104 3.898528 12 H 3.572028 3.236615 4.367868 3.875453 4.820253 13 H 3.570692 3.765272 4.338595 3.337003 3.996120 14 C 2.129159 2.340202 2.579525 2.722925 3.444312 15 H 2.385709 2.986608 2.540139 2.760055 3.148173 16 H 2.373702 2.270764 2.573985 3.381731 4.134889 6 7 8 9 10 6 C 0.000000 7 H 1.089509 0.000000 8 C 1.380718 2.145716 0.000000 9 H 2.158293 3.094619 1.086024 0.000000 10 H 2.147044 2.482632 1.082382 1.811106 0.000000 11 C 2.709647 3.427682 2.097947 2.328519 2.552782 12 H 3.382301 4.128253 2.359264 2.278052 2.554918 13 H 2.755562 3.137934 2.371993 2.990686 2.531124 14 C 3.052223 3.895054 2.879902 2.878658 3.656144 15 H 3.330197 3.993170 3.547535 3.748341 4.323242 16 H 3.859527 4.806625 3.536485 3.204576 4.337597 11 12 13 14 15 11 C 0.000000 12 H 1.083461 0.000000 13 H 1.083868 1.818657 0.000000 14 C 1.381532 2.148005 2.145534 0.000000 15 H 2.147249 3.082437 2.485269 1.082747 0.000000 16 H 2.149699 2.493842 3.083675 1.082069 1.818607 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488936 -1.384880 0.507697 2 1 0 -0.144225 -1.045262 1.478275 3 1 0 -0.448187 -2.459331 0.390042 4 6 0 -1.310225 -0.613640 -0.286814 5 1 0 -1.931289 -1.082842 -1.049658 6 6 0 -1.203883 0.793642 -0.282837 7 1 0 -1.749211 1.356165 -1.039947 8 6 0 -0.268353 1.426570 0.511245 9 1 0 0.011821 1.033865 1.484247 10 1 0 -0.079002 2.487185 0.407345 11 6 0 1.498043 0.591452 -0.252825 12 1 0 2.069311 1.108060 0.509184 13 1 0 1.379245 1.151918 -1.172898 14 6 0 1.406982 -0.787074 -0.254827 15 1 0 1.205029 -1.327237 -1.171222 16 1 0 1.884748 -1.378936 0.514791 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4007984 3.8674009 2.4566275 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 144.0577335664 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\ts_structure_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999530 0.001059 -0.000461 -0.030624 Ang= 3.51 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) = 0.112877868025 A.U. after 14 cycles NFock= 13 Conv=0.41D-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 -0.000849019 0.000717392 -0.000355448 2 1 -0.000100407 -0.000211340 0.000211579 3 1 0.000225540 0.000051907 0.000099816 4 6 0.000084300 -0.000868548 -0.000336952 5 1 0.000044672 -0.000037433 0.000045940 6 6 0.000154182 0.000496632 -0.000209638 7 1 0.000023638 0.000002824 0.000025237 8 6 0.000117456 -0.000251842 0.000287098 9 1 -0.000052611 0.000050297 -0.000058361 10 1 -0.000028685 0.000045902 -0.000038598 11 6 -0.000549772 -0.000464979 -0.000065417 12 1 0.000079751 -0.000025136 0.000006594 13 1 0.000029160 -0.000042304 0.000020684 14 6 0.001041278 0.000355871 0.000418213 15 1 0.000077150 0.000037027 -0.000049544 16 1 -0.000296631 0.000143728 -0.000001203 ------------------------------------------------------------------- Cartesian Forces: Max 0.001041278 RMS 0.000320507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000707002 RMS 0.000169568 Search for a saddle point. Step number 4 out of a maximum of 96 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 --- -0.12906 0.00168 0.00689 0.00877 0.01121 Eigenvalues --- 0.01301 0.01890 0.02123 0.02266 0.02333 Eigenvalues --- 0.02688 0.02880 0.03090 0.03220 0.03607 Eigenvalues --- 0.04148 0.04565 0.04715 0.05474 0.06425 Eigenvalues --- 0.08322 0.08725 0.09413 0.10654 0.10951 Eigenvalues --- 0.11427 0.12208 0.14091 0.22512 0.24450 Eigenvalues --- 0.24829 0.26240 0.26885 0.27011 0.27263 Eigenvalues --- 0.27589 0.27779 0.28148 0.41619 0.62431 Eigenvalues --- 0.64000 0.69303 Eigenvectors required to have negative eigenvalues: R11 A4 D2 D39 D4 1 -0.54274 -0.28390 -0.24655 -0.22340 0.21290 D41 D3 R4 D36 D12 1 -0.18468 0.18285 -0.17872 0.17760 -0.17162 RFO step: Lambda0=4.886681821D-06 Lambda=-5.97877156D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01490204 RMS(Int)= 0.00019305 Iteration 2 RMS(Cart)= 0.00018813 RMS(Int)= 0.00006838 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04945 0.00032 0.00000 0.00319 0.00316 2.05261 R2 2.04401 0.00009 0.00000 0.00074 0.00074 2.04474 R3 2.60520 0.00062 0.00000 0.00273 0.00275 2.60795 R4 4.29112 -0.00034 0.00000 0.01745 0.01747 4.30860 R5 2.05954 -0.00001 0.00000 -0.00046 -0.00046 2.05908 R6 2.66697 -0.00045 0.00000 -0.00079 -0.00075 2.66622 R7 2.05887 -0.00001 0.00000 0.00072 0.00072 2.05959 R8 2.60918 0.00014 0.00000 -0.00245 -0.00243 2.60675 R9 2.05229 -0.00002 0.00000 -0.00162 -0.00158 2.05071 R10 2.04541 -0.00003 0.00000 -0.00105 -0.00105 2.04435 R11 3.96454 -0.00013 0.00000 0.04278 0.04271 4.00726 R12 4.30489 0.00002 0.00000 -0.01697 -0.01693 4.28796 R13 2.04745 -0.00001 0.00000 -0.00172 -0.00175 2.04570 R14 2.04821 0.00000 0.00000 -0.00170 -0.00170 2.04651 R15 2.61072 0.00071 0.00000 0.00016 0.00012 2.61084 R16 2.04610 0.00008 0.00000 0.00159 0.00159 2.04768 R17 2.04481 0.00014 0.00000 0.00192 0.00190 2.04672 A1 1.97843 0.00016 0.00000 0.00057 0.00048 1.97891 A2 2.12931 -0.00032 0.00000 -0.00737 -0.00750 2.12181 A3 2.11235 0.00005 0.00000 -0.00146 -0.00153 2.11082 A4 1.42858 -0.00029 0.00000 -0.01613 -0.01612 1.41246 A5 2.09674 0.00000 0.00000 0.00011 0.00011 2.09685 A6 2.10752 0.00004 0.00000 -0.00131 -0.00131 2.10621 A7 2.06485 -0.00002 0.00000 0.00094 0.00094 2.06579 A8 2.06595 -0.00005 0.00000 -0.00177 -0.00178 2.06417 A9 2.10572 0.00006 0.00000 0.00361 0.00361 2.10933 A10 2.09684 0.00000 0.00000 -0.00120 -0.00120 2.09564 A11 2.12270 0.00009 0.00000 0.00445 0.00431 2.12701 A12 2.10890 -0.00003 0.00000 0.00075 0.00071 2.10961 A13 1.75031 -0.00019 0.00000 -0.00425 -0.00420 1.74611 A14 1.97708 0.00000 0.00000 0.00302 0.00299 1.98007 A15 1.53594 -0.00003 0.00000 -0.01540 -0.01545 1.52049 A16 1.78013 0.00009 0.00000 -0.00053 -0.00049 1.77964 A17 1.40782 0.00002 0.00000 0.02445 0.02450 1.43232 A18 1.56879 0.00009 0.00000 -0.00276 -0.00278 1.56601 A19 1.58184 -0.00010 0.00000 -0.01888 -0.01876 1.56308 A20 1.92009 -0.00011 0.00000 -0.00120 -0.00133 1.91875 A21 1.99134 -0.00002 0.00000 0.00314 0.00298 1.99432 A22 2.10778 -0.00003 0.00000 0.00121 0.00124 2.10903 A23 2.10310 0.00009 0.00000 0.00524 0.00511 2.10821 A24 1.37891 -0.00010 0.00000 0.01234 0.01225 1.39117 A25 2.10751 0.00007 0.00000 -0.00325 -0.00338 2.10414 A26 2.11256 -0.00015 0.00000 -0.00288 -0.00290 2.10966 A27 1.99484 0.00001 0.00000 -0.00342 -0.00359 1.99125 A28 1.39681 -0.00035 0.00000 -0.02077 -0.02088 1.37593 D1 1.38308 0.00002 0.00000 0.00001 0.00004 1.38313 D2 -2.12962 -0.00027 0.00000 -0.02345 -0.02337 -2.15300 D3 -2.74431 0.00011 0.00000 0.00894 0.00889 -2.73542 D4 0.57979 0.00004 0.00000 0.01048 0.01047 0.59025 D5 -0.00176 -0.00018 0.00000 -0.01600 -0.01599 -0.01775 D6 -2.96085 -0.00025 0.00000 -0.01446 -0.01442 -2.97526 D7 0.86808 -0.00012 0.00000 0.01488 0.01471 0.88279 D8 2.96597 -0.00003 0.00000 -0.01122 -0.01127 2.95471 D9 0.00733 -0.00002 0.00000 -0.01504 -0.01507 -0.00774 D10 0.00363 -0.00010 0.00000 -0.00962 -0.00964 -0.00602 D11 -2.95502 -0.00010 0.00000 -0.01344 -0.01345 -2.96846 D12 -0.59693 0.00003 0.00000 0.01105 0.01107 -0.58586 D13 2.97699 -0.00014 0.00000 -0.01238 -0.01240 2.96459 D14 1.04406 -0.00010 0.00000 -0.00903 -0.00912 1.03494 D15 2.73085 0.00004 0.00000 0.00721 0.00724 2.73809 D16 0.02158 -0.00013 0.00000 -0.01621 -0.01623 0.00535 D17 -1.91135 -0.00009 0.00000 -0.01287 -0.01295 -1.92430 D18 2.15839 -0.00023 0.00000 -0.02296 -0.02303 2.13537 D19 -1.38563 -0.00008 0.00000 -0.00172 -0.00171 -1.38734 D20 0.39813 0.00000 0.00000 -0.00878 -0.00878 0.38934 D21 -3.06029 -0.00011 0.00000 0.02573 0.02571 -3.03458 D22 1.23155 -0.00009 0.00000 0.02268 0.02267 1.25423 D23 -0.91466 -0.00012 0.00000 0.02558 0.02555 -0.88911 D24 -0.93458 -0.00003 0.00000 0.02701 0.02698 -0.90760 D25 -2.92592 -0.00001 0.00000 0.02395 0.02395 -2.90198 D26 1.21105 -0.00005 0.00000 0.02686 0.02683 1.23787 D27 1.04431 -0.00003 0.00000 0.02674 0.02673 1.07103 D28 -0.94704 -0.00002 0.00000 0.02369 0.02370 -0.92334 D29 -3.09326 -0.00005 0.00000 0.02659 0.02658 -3.06668 D30 -0.86991 0.00000 0.00000 0.01443 0.01463 -0.85528 D31 0.40106 0.00001 0.00000 -0.00837 -0.00850 0.39256 D32 1.98305 -0.00006 0.00000 -0.03027 -0.03032 1.95273 D33 -1.57808 0.00009 0.00000 -0.00547 -0.00543 -1.58351 D34 1.78900 -0.00010 0.00000 -0.01236 -0.01237 1.77663 D35 -1.76324 -0.00030 0.00000 -0.04058 -0.04050 -1.80375 D36 -2.70737 -0.00007 0.00000 -0.01607 -0.01618 -2.72356 D37 0.02358 -0.00027 0.00000 -0.04429 -0.04432 -0.02075 D38 -0.01200 0.00006 0.00000 0.00973 0.00974 -0.00226 D39 2.71895 -0.00014 0.00000 -0.01849 -0.01840 2.70055 D40 1.57189 0.00015 0.00000 0.00089 0.00074 1.57263 D41 -1.95562 -0.00003 0.00000 -0.02560 -0.02566 -1.98128 Item Value Threshold Converged? Maximum Force 0.000707 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.045730 0.001800 NO RMS Displacement 0.014932 0.001200 NO Predicted change in Energy=-2.810191D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.314599 0.556183 -0.016924 2 1 0 -0.100555 0.328243 0.960577 3 1 0 0.582310 1.597610 -0.137564 4 6 0 0.892523 -0.420576 -0.802120 5 1 0 1.617708 -0.148459 -1.568491 6 6 0 0.401587 -1.743181 -0.783378 7 1 0 0.763361 -2.438826 -1.540382 8 6 0 -0.659796 -2.092460 0.025515 9 1 0 -0.818089 -1.630205 0.994481 10 1 0 -1.141274 -3.055938 -0.075644 11 6 0 -2.144922 -0.777874 -0.724810 12 1 0 -2.816659 -1.095863 0.062296 13 1 0 -2.203753 -1.373110 -1.627614 14 6 0 -1.656317 0.513959 -0.759975 15 1 0 -1.321899 0.951256 -1.693300 16 1 0 -1.950300 1.239925 -0.011911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086195 0.000000 3 H 1.082032 1.812046 0.000000 4 C 1.380068 2.157322 2.147310 0.000000 5 H 2.145221 3.094489 2.483618 1.089617 0.000000 6 C 2.425303 2.753965 3.407436 1.410905 2.153715 7 H 3.390043 3.828554 4.277090 2.152916 2.444684 8 C 2.822509 2.654599 3.896927 2.426905 3.392200 9 H 2.661995 2.086031 3.696138 2.759923 3.833733 10 H 3.894924 3.689110 4.962870 3.407232 4.277149 11 C 2.886184 2.871143 3.664093 3.059364 3.907089 12 H 3.541230 3.195655 4.341398 3.867979 4.818781 13 H 3.557891 3.743898 4.336770 3.343005 4.013331 14 C 2.106755 2.327055 2.563815 2.715090 3.436821 15 H 2.375804 2.987121 2.542459 2.753142 3.141057 16 H 2.365861 2.280012 2.560828 3.385755 4.132945 6 7 8 9 10 6 C 0.000000 7 H 1.089889 0.000000 8 C 1.379433 2.144150 0.000000 9 H 2.158971 3.095220 1.085188 0.000000 10 H 2.145842 2.480709 1.081824 1.811720 0.000000 11 C 2.723959 3.447033 2.120548 2.333006 2.572606 12 H 3.389881 4.145923 2.376262 2.269091 2.582216 13 H 2.763599 3.153906 2.373626 2.976835 2.523763 14 C 3.054537 3.896514 2.898874 2.894509 3.671204 15 H 3.325410 3.983008 3.557656 3.760577 4.325164 16 H 3.876268 4.820103 3.573737 3.245363 4.371845 11 12 13 14 15 11 C 0.000000 12 H 1.082536 0.000000 13 H 1.082969 1.818877 0.000000 14 C 1.381595 2.148034 2.147909 0.000000 15 H 2.145981 3.083363 2.486898 1.083587 0.000000 16 H 2.148864 2.492387 3.082643 1.083075 1.818045 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340720 -1.415431 0.510988 2 1 0 -0.032196 -1.032721 1.479577 3 1 0 -0.204656 -2.483948 0.408266 4 6 0 -1.245096 -0.736037 -0.279653 5 1 0 -1.823667 -1.270785 -1.032358 6 6 0 -1.278689 0.674455 -0.285680 7 1 0 -1.877982 1.173251 -1.047197 8 6 0 -0.416085 1.406062 0.503942 9 1 0 -0.090643 1.052490 1.476931 10 1 0 -0.326375 2.477365 0.383089 11 6 0 1.444609 0.721432 -0.248271 12 1 0 1.956701 1.279372 0.525259 13 1 0 1.272101 1.280056 -1.159864 14 6 0 1.468849 -0.659908 -0.259117 15 1 0 1.313174 -1.206406 -1.181758 16 1 0 2.016333 -1.212115 0.494793 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4015591 3.8640266 2.4523511 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 144.0349984899 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\ts_structure_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998867 0.002215 -0.000587 -0.047531 Ang= 5.46 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) = 0.112873426466 A.U. after 13 cycles NFock= 12 Conv=0.29D-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 -0.000233866 -0.000046426 0.000684532 2 1 0.000106809 0.000193492 -0.000037396 3 1 -0.000129767 -0.000015043 -0.000071773 4 6 -0.000172695 -0.000277719 -0.000317428 5 1 -0.000009080 -0.000007878 -0.000021222 6 6 0.000246681 0.000131541 -0.000309921 7 1 0.000036721 -0.000018975 0.000023119 8 6 -0.000473978 0.000265515 -0.000034686 9 1 0.000073042 0.000046805 0.000038922 10 1 -0.000013996 -0.000076548 0.000195202 11 6 0.000351412 -0.000701535 0.000204796 12 1 -0.000134690 -0.000095040 -0.000022272 13 1 -0.000018022 0.000066222 -0.000125932 14 6 0.000193749 0.000586514 -0.000292247 15 1 -0.000001394 0.000037715 -0.000047201 16 1 0.000179073 -0.000088638 0.000133508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701535 RMS 0.000231228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000572221 RMS 0.000145085 Search for a saddle point. Step number 5 out of a maximum of 96 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 --- -0.11723 0.00281 0.00643 0.00893 0.01119 Eigenvalues --- 0.01315 0.01891 0.02139 0.02260 0.02329 Eigenvalues --- 0.02687 0.02894 0.03076 0.03216 0.03596 Eigenvalues --- 0.04153 0.04559 0.04717 0.05478 0.06456 Eigenvalues --- 0.08286 0.08731 0.09414 0.10651 0.10944 Eigenvalues --- 0.11442 0.12116 0.14072 0.22511 0.24450 Eigenvalues --- 0.24835 0.26240 0.26883 0.27011 0.27267 Eigenvalues --- 0.27589 0.27787 0.28148 0.41671 0.62431 Eigenvalues --- 0.64003 0.69333 Eigenvectors required to have negative eigenvalues: R11 A4 D2 D39 D4 1 -0.54070 -0.29323 -0.24981 -0.22488 0.21439 D41 D3 R4 D35 D36 1 -0.19707 0.18092 -0.17828 -0.17794 0.17083 RFO step: Lambda0=3.617430746D-06 Lambda=-2.86186359D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00799020 RMS(Int)= 0.00004930 Iteration 2 RMS(Cart)= 0.00004946 RMS(Int)= 0.00001497 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05261 -0.00031 0.00000 -0.00133 -0.00134 2.05127 R2 2.04474 -0.00004 0.00000 -0.00015 -0.00015 2.04459 R3 2.60795 0.00038 0.00000 -0.00067 -0.00067 2.60728 R4 4.30860 -0.00015 0.00000 -0.00080 -0.00079 4.30781 R5 2.05908 0.00001 0.00000 0.00010 0.00010 2.05918 R6 2.66622 -0.00018 0.00000 0.00041 0.00041 2.66664 R7 2.05959 0.00001 0.00000 -0.00040 -0.00040 2.05919 R8 2.60675 0.00016 0.00000 0.00054 0.00054 2.60729 R9 2.05071 0.00000 0.00000 0.00057 0.00058 2.05129 R10 2.04435 0.00006 0.00000 0.00023 0.00023 2.04458 R11 4.00726 -0.00036 0.00000 -0.01067 -0.01069 3.99657 R12 4.28796 0.00001 0.00000 0.01023 0.01024 4.29820 R13 2.04570 0.00014 0.00000 0.00049 0.00049 2.04619 R14 2.04651 0.00007 0.00000 0.00063 0.00063 2.04715 R15 2.61084 0.00052 0.00000 0.00013 0.00013 2.61096 R16 2.04768 0.00006 0.00000 -0.00048 -0.00048 2.04721 R17 2.04672 0.00010 0.00000 -0.00059 -0.00059 2.04612 A1 1.97891 -0.00011 0.00000 -0.00053 -0.00054 1.97837 A2 2.12181 0.00023 0.00000 0.00359 0.00357 2.12538 A3 2.11082 -0.00008 0.00000 0.00012 0.00012 2.11094 A4 1.41246 -0.00057 0.00000 0.00286 0.00287 1.41533 A5 2.09685 0.00000 0.00000 0.00002 0.00002 2.09686 A6 2.10621 0.00009 0.00000 0.00052 0.00051 2.10672 A7 2.06579 -0.00007 0.00000 -0.00033 -0.00033 2.06546 A8 2.06417 0.00014 0.00000 0.00130 0.00130 2.06547 A9 2.10933 -0.00024 0.00000 -0.00248 -0.00250 2.10684 A10 2.09564 0.00009 0.00000 0.00114 0.00114 2.09679 A11 2.12701 0.00001 0.00000 -0.00169 -0.00170 2.12531 A12 2.10961 0.00008 0.00000 0.00109 0.00109 2.11070 A13 1.74611 -0.00027 0.00000 -0.00148 -0.00147 1.74464 A14 1.98007 -0.00006 0.00000 -0.00137 -0.00137 1.97870 A15 1.52049 0.00015 0.00000 0.00520 0.00518 1.52566 A16 1.77964 0.00008 0.00000 0.00143 0.00143 1.78107 A17 1.43232 -0.00014 0.00000 -0.01082 -0.01082 1.42150 A18 1.56601 0.00000 0.00000 -0.00131 -0.00133 1.56468 A19 1.56308 0.00004 0.00000 0.00804 0.00807 1.57115 A20 1.91875 -0.00001 0.00000 -0.00018 -0.00022 1.91853 A21 1.99432 -0.00001 0.00000 -0.00115 -0.00117 1.99315 A22 2.10903 0.00002 0.00000 0.00076 0.00077 2.10980 A23 2.10821 -0.00002 0.00000 -0.00221 -0.00222 2.10599 A24 1.39117 -0.00005 0.00000 -0.00448 -0.00452 1.38665 A25 2.10414 0.00011 0.00000 0.00144 0.00143 2.10556 A26 2.10966 -0.00014 0.00000 0.00083 0.00083 2.11049 A27 1.99125 0.00003 0.00000 0.00144 0.00142 1.99267 A28 1.37593 0.00014 0.00000 0.00905 0.00903 1.38496 D1 1.38313 -0.00010 0.00000 0.00066 0.00067 1.38379 D2 -2.15300 -0.00001 0.00000 0.00895 0.00897 -2.14402 D3 -2.73542 0.00005 0.00000 -0.00288 -0.00288 -2.73830 D4 0.59025 -0.00004 0.00000 -0.00411 -0.00411 0.58615 D5 -0.01775 0.00014 0.00000 0.00598 0.00598 -0.01177 D6 -2.97526 0.00006 0.00000 0.00474 0.00476 -2.97051 D7 0.88279 -0.00021 0.00000 -0.00917 -0.00919 0.87360 D8 2.95471 0.00019 0.00000 0.00826 0.00824 2.96295 D9 -0.00774 0.00022 0.00000 0.00842 0.00841 0.00067 D10 -0.00602 0.00010 0.00000 0.00701 0.00700 0.00099 D11 -2.96846 0.00013 0.00000 0.00717 0.00717 -2.96129 D12 -0.58586 0.00006 0.00000 -0.00058 -0.00058 -0.58644 D13 2.96459 0.00000 0.00000 0.00552 0.00551 2.97010 D14 1.03494 0.00007 0.00000 0.00435 0.00433 1.03927 D15 2.73809 0.00009 0.00000 -0.00042 -0.00041 2.73768 D16 0.00535 0.00003 0.00000 0.00568 0.00568 0.01103 D17 -1.92430 0.00009 0.00000 0.00451 0.00449 -1.91980 D18 2.13537 -0.00017 0.00000 0.00630 0.00627 2.14164 D19 -1.38734 -0.00009 0.00000 0.00116 0.00115 -1.38619 D20 0.38934 0.00005 0.00000 0.00491 0.00489 0.39423 D21 -3.03458 -0.00007 0.00000 -0.01527 -0.01527 -3.04986 D22 1.25423 -0.00006 0.00000 -0.01406 -0.01405 1.24017 D23 -0.88911 -0.00005 0.00000 -0.01505 -0.01505 -0.90416 D24 -0.90760 -0.00005 0.00000 -0.01615 -0.01616 -0.92376 D25 -2.90198 -0.00004 0.00000 -0.01494 -0.01494 -2.91692 D26 1.23787 -0.00004 0.00000 -0.01593 -0.01594 1.22193 D27 1.07103 -0.00008 0.00000 -0.01641 -0.01641 1.05462 D28 -0.92334 -0.00007 0.00000 -0.01520 -0.01519 -0.93854 D29 -3.06668 -0.00006 0.00000 -0.01619 -0.01619 -3.08287 D30 -0.85528 0.00002 0.00000 -0.01167 -0.01164 -0.86692 D31 0.39256 0.00002 0.00000 0.00479 0.00475 0.39731 D32 1.95273 0.00007 0.00000 0.01303 0.01302 1.96574 D33 -1.58351 0.00003 0.00000 0.00567 0.00568 -1.57783 D34 1.77663 -0.00001 0.00000 0.00882 0.00883 1.78546 D35 -1.80375 0.00001 0.00000 0.01906 0.01908 -1.78466 D36 -2.72356 -0.00001 0.00000 0.00741 0.00738 -2.71618 D37 -0.02075 0.00001 0.00000 0.01765 0.01764 -0.00311 D38 -0.00226 -0.00005 0.00000 -0.00013 -0.00013 -0.00239 D39 2.70055 -0.00002 0.00000 0.01011 0.01012 2.71068 D40 1.57263 -0.00019 0.00000 0.00088 0.00085 1.57348 D41 -1.98128 -0.00015 0.00000 0.01051 0.01050 -1.97078 Item Value Threshold Converged? Maximum Force 0.000572 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.027219 0.001800 NO RMS Displacement 0.007987 0.001200 NO Predicted change in Energy=-1.256874D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.319904 0.555664 -0.014569 2 1 0 -0.091471 0.330942 0.964489 3 1 0 0.584023 1.597360 -0.139980 4 6 0 0.890499 -0.421061 -0.804535 5 1 0 1.610460 -0.149392 -1.576050 6 6 0 0.399187 -1.743710 -0.782580 7 1 0 0.759630 -2.442057 -1.537424 8 6 0 -0.662504 -2.087675 0.028671 9 1 0 -0.817321 -1.620495 0.996180 10 1 0 -1.143595 -3.052331 -0.064040 11 6 0 -2.142007 -0.781640 -0.731663 12 1 0 -2.819755 -1.106294 0.047892 13 1 0 -2.195228 -1.369957 -1.639735 14 6 0 -1.659076 0.512609 -0.757842 15 1 0 -1.324107 0.958231 -1.686730 16 1 0 -1.950117 1.230490 -0.001327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085488 0.000000 3 H 1.081951 1.811065 0.000000 4 C 1.379716 2.158522 2.146994 0.000000 5 H 2.144962 3.095420 2.483347 1.089672 0.000000 6 C 2.425540 2.756297 3.407322 1.411123 2.153747 7 H 3.390985 3.830596 4.277918 2.153759 2.445755 8 C 2.820325 2.655474 3.893810 2.425623 3.390934 9 H 2.655289 2.082299 3.689067 2.756422 3.830748 10 H 3.893829 3.689359 4.960852 3.407264 4.277622 11 C 2.891990 2.884349 3.666192 3.054736 3.897914 12 H 3.552951 3.217038 4.350948 3.868094 4.814525 13 H 3.560206 3.755108 4.333413 3.334617 3.997136 14 C 2.114396 2.335982 2.567086 2.715557 3.434760 15 H 2.379276 2.990292 2.538086 2.754123 3.138592 16 H 2.368240 2.279595 2.564309 3.382582 4.130561 6 7 8 9 10 6 C 0.000000 7 H 1.089678 0.000000 8 C 1.379720 2.144925 0.000000 9 H 2.158485 3.095301 1.085495 0.000000 10 H 2.146850 2.483054 1.081945 1.811263 0.000000 11 C 2.717689 3.438856 2.114891 2.333219 2.568771 12 H 3.384902 4.136361 2.370065 2.274510 2.570817 13 H 2.757787 3.145004 2.376540 2.984869 2.533600 14 C 3.054182 3.897170 2.893654 2.887088 3.668226 15 H 3.329822 3.990766 3.557789 3.755618 4.330164 16 H 3.869812 4.815592 3.559363 3.225890 4.358551 11 12 13 14 15 11 C 0.000000 12 H 1.082797 0.000000 13 H 1.083303 1.818691 0.000000 14 C 1.381661 2.148774 2.146916 0.000000 15 H 2.146687 3.083528 2.486267 1.083336 0.000000 16 H 2.149158 2.493843 3.083308 1.082762 1.818406 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.375108 -1.410566 0.511060 2 1 0 -0.062765 -1.039755 1.482258 3 1 0 -0.256991 -2.480532 0.402260 4 6 0 -1.257630 -0.709586 -0.284802 5 1 0 -1.841038 -1.229403 -1.044282 6 6 0 -1.262473 0.701529 -0.285736 7 1 0 -1.850183 1.216334 -1.045322 8 6 0 -0.384312 1.409743 0.508551 9 1 0 -0.069009 1.042533 1.480168 10 1 0 -0.273613 2.480290 0.397733 11 6 0 1.454998 0.694690 -0.251976 12 1 0 1.980313 1.249404 0.515348 13 1 0 1.292247 1.249361 -1.168161 14 6 0 1.457678 -0.686964 -0.255731 15 1 0 1.294831 -1.236896 -1.174792 16 1 0 1.987292 -1.244414 0.506588 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990201 3.8665314 2.4559916 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 144.0474785694 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\ts_structure_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.000727 0.000540 0.010134 Ang= -1.17 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) = 0.112861328651 A.U. after 14 cycles NFock= 13 Conv=0.56D-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 -0.000106536 0.000198424 -0.000061265 2 1 -0.000113267 -0.000022798 -0.000043157 3 1 0.000048064 0.000010808 0.000027805 4 6 0.000033172 -0.000209576 -0.000065187 5 1 0.000012052 -0.000008985 0.000008690 6 6 0.000105260 0.000118656 -0.000094751 7 1 -0.000007580 0.000012341 -0.000013844 8 6 -0.000101457 -0.000033384 0.000043708 9 1 -0.000031090 0.000039662 -0.000006593 10 1 -0.000008045 -0.000006554 0.000031814 11 6 -0.000045744 -0.000203559 0.000038441 12 1 -0.000013157 -0.000016539 0.000001398 13 1 0.000032851 -0.000005786 -0.000011946 14 6 0.000153598 0.000144827 0.000093719 15 1 0.000039842 -0.000005165 -0.000002782 16 1 0.000002036 -0.000012373 0.000053949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209576 RMS 0.000076208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201995 RMS 0.000046316 Search for a saddle point. Step number 6 out of a maximum of 96 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 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.11907 0.00145 0.00654 0.00889 0.01113 Eigenvalues --- 0.01294 0.01880 0.02155 0.02268 0.02324 Eigenvalues --- 0.02686 0.02908 0.03103 0.03241 0.03614 Eigenvalues --- 0.04151 0.04568 0.04720 0.05478 0.06537 Eigenvalues --- 0.08287 0.08740 0.09390 0.10661 0.10948 Eigenvalues --- 0.11442 0.12093 0.14081 0.22512 0.24452 Eigenvalues --- 0.24838 0.26241 0.26884 0.27011 0.27267 Eigenvalues --- 0.27590 0.27790 0.28148 0.41696 0.62432 Eigenvalues --- 0.64005 0.69352 Eigenvectors required to have negative eigenvalues: R11 A4 D2 D39 D4 1 -0.54309 -0.29160 -0.25083 -0.22228 0.21724 D41 D3 D36 R4 D35 1 -0.19384 0.18134 0.17536 -0.17446 -0.17119 RFO step: Lambda0=2.626037248D-07 Lambda=-3.97523196D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00493293 RMS(Int)= 0.00001815 Iteration 2 RMS(Cart)= 0.00001745 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05127 0.00007 0.00000 0.00021 0.00021 2.05148 R2 2.04459 0.00002 0.00000 -0.00025 -0.00025 2.04434 R3 2.60728 0.00014 0.00000 -0.00050 -0.00049 2.60679 R4 4.30781 -0.00013 0.00000 -0.01239 -0.01238 4.29543 R5 2.05918 0.00000 0.00000 0.00006 0.00006 2.05924 R6 2.66664 -0.00009 0.00000 0.00004 0.00005 2.66668 R7 2.05919 0.00000 0.00000 -0.00007 -0.00007 2.05912 R8 2.60729 0.00014 0.00000 0.00054 0.00054 2.60783 R9 2.05129 0.00002 0.00000 0.00037 0.00037 2.05166 R10 2.04458 0.00001 0.00000 0.00012 0.00012 2.04470 R11 3.99657 -0.00009 0.00000 -0.00750 -0.00751 3.98905 R12 4.29820 -0.00002 0.00000 0.00688 0.00688 4.30508 R13 2.04619 0.00001 0.00000 0.00021 0.00021 2.04640 R14 2.04715 0.00001 0.00000 0.00031 0.00031 2.04746 R15 2.61096 0.00020 0.00000 0.00010 0.00010 2.61106 R16 2.04721 0.00001 0.00000 -0.00020 -0.00020 2.04701 R17 2.04612 0.00002 0.00000 -0.00021 -0.00022 2.04590 A1 1.97837 0.00005 0.00000 0.00055 0.00055 1.97892 A2 2.12538 -0.00010 0.00000 -0.00018 -0.00018 2.12520 A3 2.11094 0.00003 0.00000 0.00082 0.00082 2.11176 A4 1.41533 0.00003 0.00000 0.01010 0.01011 1.42545 A5 2.09686 0.00000 0.00000 0.00005 0.00005 2.09691 A6 2.10672 0.00000 0.00000 0.00011 0.00011 2.10683 A7 2.06546 0.00000 0.00000 -0.00006 -0.00006 2.06540 A8 2.06547 -0.00003 0.00000 -0.00010 -0.00009 2.06538 A9 2.10684 0.00004 0.00000 0.00005 0.00004 2.10687 A10 2.09679 -0.00001 0.00000 -0.00001 -0.00001 2.09678 A11 2.12531 0.00002 0.00000 -0.00099 -0.00100 2.12431 A12 2.11070 -0.00001 0.00000 -0.00011 -0.00011 2.11059 A13 1.74464 -0.00003 0.00000 0.00116 0.00116 1.74580 A14 1.97870 -0.00001 0.00000 -0.00016 -0.00016 1.97854 A15 1.52566 -0.00001 0.00000 0.00268 0.00267 1.52834 A16 1.78107 0.00002 0.00000 -0.00065 -0.00065 1.78042 A17 1.42150 0.00000 0.00000 -0.00581 -0.00581 1.41569 A18 1.56468 0.00004 0.00000 0.00083 0.00083 1.56551 A19 1.57115 -0.00003 0.00000 0.00332 0.00334 1.57449 A20 1.91853 -0.00002 0.00000 -0.00063 -0.00065 1.91788 A21 1.99315 0.00000 0.00000 -0.00048 -0.00049 1.99266 A22 2.10980 -0.00001 0.00000 0.00002 0.00003 2.10983 A23 2.10599 0.00002 0.00000 -0.00094 -0.00094 2.10505 A24 1.38665 -0.00004 0.00000 -0.00392 -0.00393 1.38272 A25 2.10556 0.00000 0.00000 0.00041 0.00041 2.10597 A26 2.11049 -0.00002 0.00000 0.00030 0.00031 2.11080 A27 1.99267 0.00001 0.00000 0.00079 0.00078 1.99345 A28 1.38496 -0.00010 0.00000 0.00113 0.00112 1.38608 D1 1.38379 0.00001 0.00000 0.00148 0.00148 1.38527 D2 -2.14402 -0.00003 0.00000 0.00490 0.00490 -2.13912 D3 -2.73830 0.00000 0.00000 -0.00263 -0.00263 -2.74093 D4 0.58615 -0.00001 0.00000 -0.00322 -0.00322 0.58292 D5 -0.01177 -0.00004 0.00000 0.00097 0.00097 -0.01080 D6 -2.97051 -0.00006 0.00000 0.00037 0.00037 -2.97013 D7 0.87360 0.00000 0.00000 -0.00376 -0.00377 0.86984 D8 2.96295 -0.00002 0.00000 -0.00106 -0.00106 2.96189 D9 0.00067 -0.00003 0.00000 -0.00068 -0.00068 -0.00001 D10 0.00099 -0.00003 0.00000 -0.00165 -0.00165 -0.00067 D11 -2.96129 -0.00004 0.00000 -0.00128 -0.00128 -2.96257 D12 -0.58644 0.00001 0.00000 -0.00073 -0.00073 -0.58717 D13 2.97010 -0.00001 0.00000 0.00295 0.00295 2.97305 D14 1.03927 -0.00002 0.00000 0.00299 0.00298 1.04225 D15 2.73768 0.00001 0.00000 -0.00034 -0.00034 2.73734 D16 0.01103 -0.00001 0.00000 0.00334 0.00334 0.01437 D17 -1.91980 -0.00002 0.00000 0.00338 0.00337 -1.91643 D18 2.14164 -0.00003 0.00000 0.00554 0.00553 2.14717 D19 -1.38619 -0.00001 0.00000 0.00214 0.00213 -1.38406 D20 0.39423 0.00001 0.00000 0.00258 0.00257 0.39680 D21 -3.04986 -0.00003 0.00000 -0.00856 -0.00856 -3.05842 D22 1.24017 -0.00003 0.00000 -0.00805 -0.00805 1.23212 D23 -0.90416 -0.00003 0.00000 -0.00832 -0.00832 -0.91248 D24 -0.92376 -0.00001 0.00000 -0.00902 -0.00903 -0.93279 D25 -2.91692 -0.00001 0.00000 -0.00852 -0.00852 -2.92544 D26 1.22193 -0.00002 0.00000 -0.00878 -0.00878 1.21315 D27 1.05462 -0.00002 0.00000 -0.00864 -0.00864 1.04598 D28 -0.93854 -0.00002 0.00000 -0.00814 -0.00814 -0.94667 D29 -3.08287 -0.00003 0.00000 -0.00840 -0.00840 -3.09127 D30 -0.86692 0.00000 0.00000 -0.00597 -0.00596 -0.87288 D31 0.39731 0.00001 0.00000 0.00262 0.00261 0.39991 D32 1.96574 0.00000 0.00000 0.00664 0.00664 1.97238 D33 -1.57783 0.00001 0.00000 0.00283 0.00283 -1.57500 D34 1.78546 -0.00003 0.00000 0.00371 0.00371 1.78917 D35 -1.78466 -0.00005 0.00000 0.00800 0.00801 -1.77665 D36 -2.71618 0.00000 0.00000 0.00434 0.00433 -2.71184 D37 -0.00311 -0.00002 0.00000 0.00863 0.00863 0.00552 D38 -0.00239 0.00001 0.00000 0.00041 0.00041 -0.00198 D39 2.71068 -0.00001 0.00000 0.00470 0.00471 2.71538 D40 1.57348 0.00006 0.00000 0.00328 0.00327 1.57675 D41 -1.97078 0.00004 0.00000 0.00724 0.00723 -1.96355 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.016290 0.001800 NO RMS Displacement 0.004930 0.001200 NO Predicted change in Energy=-1.856012D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.323376 0.557032 -0.017652 2 1 0 -0.091949 0.333928 0.960229 3 1 0 0.588914 1.598117 -0.144008 4 6 0 0.892519 -0.421911 -0.805460 5 1 0 1.614150 -0.153029 -1.576434 6 6 0 0.398543 -1.743568 -0.781983 7 1 0 0.757550 -2.443381 -1.536100 8 6 0 -0.664254 -2.084518 0.029578 9 1 0 -0.817163 -1.615644 0.996790 10 1 0 -1.145440 -3.049464 -0.060339 11 6 0 -2.141540 -0.784168 -0.733760 12 1 0 -2.823052 -1.112944 0.040928 13 1 0 -2.190589 -1.368296 -1.644964 14 6 0 -1.662278 0.511611 -0.753642 15 1 0 -1.326746 0.962373 -1.679719 16 1 0 -1.953516 1.224549 0.007294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085597 0.000000 3 H 1.081820 1.811377 0.000000 4 C 1.379455 2.158270 2.147140 0.000000 5 H 2.144781 3.095571 2.483841 1.089702 0.000000 6 C 2.425410 2.755336 3.407362 1.411149 2.153757 7 H 3.390674 3.829720 4.277858 2.153693 2.445630 8 C 2.820537 2.653775 3.893888 2.425921 3.391320 9 H 2.655267 2.080410 3.688731 2.756105 3.830406 10 H 3.894362 3.687647 4.961350 3.407714 4.278226 11 C 2.896108 2.884538 3.671303 3.056450 3.900468 12 H 3.562620 3.224511 4.361830 3.872901 4.819342 13 H 3.560204 3.753517 4.333372 3.332562 3.994698 14 C 2.118152 2.331278 2.572939 2.720504 3.442923 15 H 2.376903 2.981441 2.536204 2.757845 3.147008 16 H 2.372855 2.273043 2.574179 3.386933 4.139343 6 7 8 9 10 6 C 0.000000 7 H 1.089640 0.000000 8 C 1.380006 2.145147 0.000000 9 H 2.158319 3.095222 1.085690 0.000000 10 H 2.147095 2.483259 1.082010 1.811388 0.000000 11 C 2.715658 3.435326 2.110917 2.332409 2.564621 12 H 3.384308 4.132528 2.367380 2.278150 2.564127 13 H 2.754845 3.139934 2.376292 2.987699 2.535685 14 C 3.055098 3.898691 2.889528 2.881570 3.664567 15 H 3.332367 3.995507 3.555859 3.750940 4.330139 16 H 3.868444 4.815148 3.551424 3.215136 4.350258 11 12 13 14 15 11 C 0.000000 12 H 1.082909 0.000000 13 H 1.083469 1.818638 0.000000 14 C 1.381713 2.148934 2.146536 0.000000 15 H 2.146889 3.083261 2.485850 1.083230 0.000000 16 H 2.149292 2.494212 3.083667 1.082646 1.818678 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409452 -1.404360 0.507764 2 1 0 -0.083800 -1.041401 1.477678 3 1 0 -0.317269 -2.476590 0.397486 4 6 0 -1.275784 -0.680582 -0.285023 5 1 0 -1.873892 -1.184607 -1.043755 6 6 0 -1.245760 0.730247 -0.283853 7 1 0 -1.821327 1.260457 -1.042084 8 6 0 -0.349124 1.415530 0.510406 9 1 0 -0.042753 1.038600 1.481376 10 1 0 -0.214235 2.483688 0.402747 11 6 0 1.468932 0.663856 -0.254857 12 1 0 2.009422 1.211228 0.507342 13 1 0 1.315547 1.217102 -1.173714 14 6 0 1.444278 -0.717635 -0.252931 15 1 0 1.269500 -1.268318 -1.169222 16 1 0 1.960265 -1.282493 0.513108 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4006899 3.8646023 2.4545852 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 144.0427771653 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\ts_structure_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.000415 -0.000245 0.011327 Ang= -1.30 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) = 0.112861836444 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 -0.000199457 0.000056095 0.000237342 2 1 0.000079305 0.000035186 0.000021349 3 1 -0.000017334 -0.000000111 -0.000013548 4 6 -0.000071321 -0.000136440 -0.000148957 5 1 0.000003463 -0.000008166 -0.000001395 6 6 0.000002622 0.000071844 -0.000050779 7 1 0.000010880 -0.000010862 0.000009759 8 6 0.000058829 -0.000039914 0.000052031 9 1 -0.000045260 0.000011361 -0.000029614 10 1 -0.000006336 0.000005418 0.000004324 11 6 -0.000051442 -0.000062314 -0.000013216 12 1 0.000038548 -0.000009490 0.000032749 13 1 0.000008769 -0.000010818 0.000007479 14 6 0.000188933 0.000085113 -0.000106449 15 1 -0.000017668 0.000022659 -0.000027525 16 1 0.000017467 -0.000009561 0.000026450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237342 RMS 0.000070598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292633 RMS 0.000057996 Search for a saddle point. Step number 7 out of a maximum of 96 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.12226 0.00136 0.00703 0.00881 0.01003 Eigenvalues --- 0.01276 0.01860 0.02170 0.02267 0.02312 Eigenvalues --- 0.02685 0.02908 0.03124 0.03213 0.03638 Eigenvalues --- 0.04151 0.04575 0.04708 0.05479 0.06630 Eigenvalues --- 0.08234 0.08751 0.09383 0.10643 0.10944 Eigenvalues --- 0.11450 0.11983 0.14053 0.22513 0.24451 Eigenvalues --- 0.24846 0.26243 0.26884 0.27010 0.27267 Eigenvalues --- 0.27591 0.27800 0.28145 0.41656 0.62441 Eigenvalues --- 0.63979 0.69266 Eigenvectors required to have negative eigenvalues: R11 A4 D2 D4 D39 1 -0.52802 -0.28777 -0.25979 0.22345 -0.21735 D41 D3 D36 R4 D35 1 -0.19529 0.18581 0.18417 -0.18391 -0.17046 RFO step: Lambda0=3.511906736D-07 Lambda=-3.63067266D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00218577 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05148 -0.00012 0.00000 -0.00013 -0.00013 2.05135 R2 2.04434 0.00000 0.00000 0.00018 0.00018 2.04453 R3 2.60679 0.00019 0.00000 0.00052 0.00052 2.60731 R4 4.29543 -0.00006 0.00000 0.00374 0.00374 4.29917 R5 2.05924 0.00000 0.00000 -0.00005 -0.00005 2.05919 R6 2.66668 -0.00007 0.00000 -0.00005 -0.00005 2.66663 R7 2.05912 0.00000 0.00000 0.00002 0.00002 2.05914 R8 2.60783 -0.00005 0.00000 -0.00041 -0.00041 2.60742 R9 2.05166 -0.00002 0.00000 -0.00019 -0.00019 2.05147 R10 2.04470 0.00000 0.00000 -0.00017 -0.00017 2.04454 R11 3.98905 -0.00005 0.00000 0.00605 0.00605 3.99511 R12 4.30508 0.00000 0.00000 -0.00398 -0.00398 4.30110 R13 2.04640 0.00003 0.00000 -0.00019 -0.00019 2.04621 R14 2.04746 0.00000 0.00000 -0.00021 -0.00021 2.04725 R15 2.61106 0.00011 0.00000 0.00004 0.00003 2.61109 R16 2.04701 0.00003 0.00000 0.00015 0.00015 2.04716 R17 2.04590 0.00007 0.00000 0.00027 0.00027 2.04618 A1 1.97892 -0.00003 0.00000 -0.00039 -0.00039 1.97853 A2 2.12520 0.00006 0.00000 0.00020 0.00020 2.12540 A3 2.11176 -0.00003 0.00000 -0.00064 -0.00064 2.11112 A4 1.42545 -0.00029 0.00000 -0.00533 -0.00532 1.42012 A5 2.09691 0.00000 0.00000 -0.00006 -0.00006 2.09685 A6 2.10683 0.00004 0.00000 0.00003 0.00004 2.10686 A7 2.06540 -0.00003 0.00000 0.00003 0.00003 2.06543 A8 2.06538 0.00006 0.00000 0.00018 0.00018 2.06556 A9 2.10687 -0.00009 0.00000 -0.00025 -0.00025 2.10662 A10 2.09678 0.00003 0.00000 0.00016 0.00016 2.09694 A11 2.12431 0.00001 0.00000 0.00062 0.00062 2.12492 A12 2.11059 0.00003 0.00000 0.00063 0.00063 2.11121 A13 1.74580 -0.00013 0.00000 -0.00188 -0.00188 1.74392 A14 1.97854 -0.00001 0.00000 0.00005 0.00005 1.97859 A15 1.52834 0.00004 0.00000 -0.00224 -0.00224 1.52610 A16 1.78042 0.00002 0.00000 0.00086 0.00086 1.78127 A17 1.41569 -0.00002 0.00000 0.00301 0.00301 1.41870 A18 1.56551 -0.00001 0.00000 -0.00166 -0.00166 1.56384 A19 1.57449 -0.00001 0.00000 -0.00156 -0.00156 1.57293 A20 1.91788 -0.00001 0.00000 -0.00004 -0.00004 1.91784 A21 1.99266 0.00000 0.00000 0.00043 0.00043 1.99309 A22 2.10983 0.00001 0.00000 0.00045 0.00045 2.11028 A23 2.10505 0.00000 0.00000 0.00044 0.00044 2.10548 A24 1.38272 0.00000 0.00000 0.00240 0.00240 1.38512 A25 2.10597 0.00006 0.00000 -0.00016 -0.00016 2.10581 A26 2.11080 -0.00008 0.00000 -0.00062 -0.00062 2.11018 A27 1.99345 0.00002 0.00000 -0.00018 -0.00018 1.99327 A28 1.38608 0.00006 0.00000 0.00028 0.00028 1.38636 D1 1.38527 -0.00001 0.00000 -0.00016 -0.00016 1.38511 D2 -2.13912 -0.00001 0.00000 -0.00256 -0.00256 -2.14168 D3 -2.74093 0.00004 0.00000 0.00146 0.00146 -2.73947 D4 0.58292 -0.00001 0.00000 0.00143 0.00143 0.58435 D5 -0.01080 0.00004 0.00000 -0.00104 -0.00104 -0.01184 D6 -2.97013 0.00000 0.00000 -0.00107 -0.00107 -2.97121 D7 0.86984 -0.00007 0.00000 0.00041 0.00040 0.87024 D8 2.96189 0.00007 0.00000 0.00106 0.00106 2.96295 D9 -0.00001 0.00009 0.00000 0.00050 0.00050 0.00049 D10 -0.00067 0.00002 0.00000 0.00103 0.00103 0.00037 D11 -2.96257 0.00004 0.00000 0.00048 0.00048 -2.96209 D12 -0.58717 0.00005 0.00000 0.00253 0.00253 -0.58464 D13 2.97305 -0.00004 0.00000 -0.00121 -0.00121 2.97184 D14 1.04225 0.00001 0.00000 -0.00120 -0.00120 1.04105 D15 2.73734 0.00006 0.00000 0.00196 0.00196 2.73930 D16 0.01437 -0.00002 0.00000 -0.00178 -0.00178 0.01260 D17 -1.91643 0.00003 0.00000 -0.00177 -0.00177 -1.91820 D18 2.14717 -0.00012 0.00000 -0.00425 -0.00425 2.14291 D19 -1.38406 -0.00003 0.00000 -0.00066 -0.00066 -1.38472 D20 0.39680 0.00001 0.00000 -0.00069 -0.00069 0.39611 D21 -3.05842 -0.00001 0.00000 0.00259 0.00259 -3.05583 D22 1.23212 0.00000 0.00000 0.00216 0.00215 1.23427 D23 -0.91248 0.00000 0.00000 0.00236 0.00236 -0.91011 D24 -0.93279 0.00000 0.00000 0.00270 0.00271 -0.93008 D25 -2.92544 0.00000 0.00000 0.00227 0.00227 -2.92317 D26 1.21315 0.00001 0.00000 0.00248 0.00248 1.21563 D27 1.04598 0.00000 0.00000 0.00232 0.00232 1.04829 D28 -0.94667 0.00000 0.00000 0.00188 0.00188 -0.94479 D29 -3.09127 0.00000 0.00000 0.00209 0.00209 -3.08918 D30 -0.87288 0.00001 0.00000 0.00071 0.00071 -0.87217 D31 0.39991 0.00000 0.00000 -0.00073 -0.00073 0.39918 D32 1.97238 -0.00002 0.00000 -0.00319 -0.00319 1.96920 D33 -1.57500 0.00002 0.00000 0.00028 0.00028 -1.57472 D34 1.78917 -0.00001 0.00000 0.00066 0.00066 1.78983 D35 -1.77665 -0.00003 0.00000 -0.00202 -0.00202 -1.77867 D36 -2.71184 -0.00002 0.00000 -0.00125 -0.00125 -2.71309 D37 0.00552 -0.00005 0.00000 -0.00393 -0.00393 0.00159 D38 -0.00198 0.00001 0.00000 0.00244 0.00244 0.00045 D39 2.71538 -0.00001 0.00000 -0.00024 -0.00024 2.71514 D40 1.57675 -0.00007 0.00000 -0.00139 -0.00139 1.57536 D41 -1.96355 -0.00008 0.00000 -0.00389 -0.00389 -1.96744 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.006191 0.001800 NO RMS Displacement 0.002187 0.001200 NO Predicted change in Energy=-1.639764D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321019 0.556169 -0.016206 2 1 0 -0.091589 0.332350 0.962582 3 1 0 0.586146 1.597512 -0.142119 4 6 0 0.890610 -0.421697 -0.805508 5 1 0 1.610874 -0.151289 -1.577188 6 6 0 0.398537 -1.744038 -0.782242 7 1 0 0.758213 -2.443287 -1.536581 8 6 0 -0.662967 -2.086487 0.030012 9 1 0 -0.817451 -1.616856 0.996496 10 1 0 -1.144145 -3.051328 -0.060022 11 6 0 -2.141456 -0.782578 -0.733789 12 1 0 -2.821055 -1.110453 0.042820 13 1 0 -2.191263 -1.368348 -1.643764 14 6 0 -1.660143 0.512430 -0.755511 15 1 0 -1.325676 0.961885 -1.682700 16 1 0 -1.951131 1.226699 0.004477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085526 0.000000 3 H 1.081916 1.811167 0.000000 4 C 1.379729 2.158575 2.147088 0.000000 5 H 2.144968 3.095597 2.483505 1.089674 0.000000 6 C 2.425649 2.756089 3.407479 1.411122 2.153729 7 H 3.391078 3.830423 4.278106 2.153793 2.445799 8 C 2.820282 2.654605 3.893811 2.425535 3.390934 9 H 2.653999 2.080247 3.687640 2.755557 3.829947 10 H 3.893925 3.688207 4.961085 3.407483 4.278101 11 C 2.893259 2.884908 3.668067 3.054309 3.897412 12 H 3.557209 3.221432 4.356179 3.869173 4.815227 13 H 3.558689 3.754204 4.331890 3.331181 3.992732 14 C 2.115062 2.333375 2.568943 2.716880 3.437329 15 H 2.377690 2.986102 2.536233 2.756028 3.142231 16 H 2.369114 2.275021 2.568417 3.383604 4.133810 6 7 8 9 10 6 C 0.000000 7 H 1.089653 0.000000 8 C 1.379789 2.145058 0.000000 9 H 2.158405 3.095511 1.085592 0.000000 10 H 2.147201 2.483729 1.081923 1.811262 0.000000 11 C 2.716305 3.436642 2.114119 2.333002 2.568232 12 H 3.383479 4.133051 2.368576 2.276043 2.567022 13 H 2.755073 3.141081 2.377591 2.986652 2.537147 14 C 3.054592 3.898048 2.892365 2.883318 3.667469 15 H 3.332530 3.994889 3.558811 3.753170 4.332657 16 H 3.868481 4.814997 3.554886 3.217940 4.353952 11 12 13 14 15 11 C 0.000000 12 H 1.082810 0.000000 13 H 1.083357 1.818712 0.000000 14 C 1.381731 2.149138 2.146721 0.000000 15 H 2.146876 3.083530 2.486110 1.083308 0.000000 16 H 2.149059 2.494096 3.083607 1.082791 1.818760 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382428 -1.409761 0.509587 2 1 0 -0.066687 -1.040839 1.480448 3 1 0 -0.270363 -2.480290 0.400252 4 6 0 -1.261323 -0.703262 -0.285431 5 1 0 -1.848024 -1.219286 -1.044965 6 6 0 -1.258803 0.707857 -0.285039 7 1 0 -1.843883 1.226509 -1.044002 8 6 0 -0.376837 1.410515 0.510088 9 1 0 -0.062489 1.039403 1.480640 10 1 0 -0.261172 2.480786 0.401932 11 6 0 1.457260 0.688549 -0.254342 12 1 0 1.985908 1.244427 0.509863 13 1 0 1.294546 1.240378 -1.172313 14 6 0 1.455352 -0.693180 -0.253671 15 1 0 1.291569 -1.245730 -1.170960 16 1 0 1.981269 -1.249664 0.511949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991751 3.8667079 2.4560845 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 144.0499484950 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\ts_structure_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.000287 0.000174 -0.008999 Ang= 1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860272954 A.U. after 12 cycles NFock= 11 Conv=0.53D-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 -0.000051825 0.000052543 -0.000023829 2 1 -0.000012249 -0.000013946 -0.000001490 3 1 0.000012156 0.000004214 0.000004952 4 6 0.000022367 -0.000075986 -0.000027818 5 1 0.000003542 -0.000001739 0.000002833 6 6 0.000040477 0.000049062 -0.000022793 7 1 0.000001723 0.000001438 0.000000233 8 6 -0.000035827 0.000001545 0.000015243 9 1 -0.000016897 -0.000005395 -0.000002961 10 1 0.000003362 -0.000002303 -0.000006274 11 6 -0.000018328 -0.000082788 0.000005763 12 1 0.000003492 0.000012048 0.000007820 13 1 -0.000001620 -0.000009729 0.000002633 14 6 0.000059243 0.000068134 0.000056121 15 1 0.000017450 -0.000003925 0.000000852 16 1 -0.000027065 0.000006827 -0.000011285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082788 RMS 0.000028927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081181 RMS 0.000016712 Search for a saddle point. Step number 8 out of a maximum of 96 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 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12230 0.00037 0.00726 0.00851 0.00972 Eigenvalues --- 0.01282 0.01850 0.02182 0.02261 0.02308 Eigenvalues --- 0.02684 0.02915 0.03151 0.03236 0.03676 Eigenvalues --- 0.04153 0.04584 0.04719 0.05481 0.06921 Eigenvalues --- 0.08213 0.08786 0.09431 0.10643 0.10949 Eigenvalues --- 0.11507 0.11973 0.14061 0.22512 0.24453 Eigenvalues --- 0.24869 0.26246 0.26885 0.27010 0.27273 Eigenvalues --- 0.27596 0.27821 0.28144 0.41730 0.62467 Eigenvalues --- 0.63955 0.69311 Eigenvectors required to have negative eigenvalues: R11 A4 D2 D4 D39 1 -0.51322 -0.30420 -0.26697 0.22733 -0.20965 D41 R4 D3 D36 D35 1 -0.20662 -0.19045 0.18911 0.18631 -0.16634 RFO step: Lambda0=4.051160167D-08 Lambda=-1.27598286D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00614583 RMS(Int)= 0.00003128 Iteration 2 RMS(Cart)= 0.00003146 RMS(Int)= 0.00001018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05135 0.00002 0.00000 0.00053 0.00053 2.05187 R2 2.04453 0.00001 0.00000 0.00008 0.00008 2.04460 R3 2.60731 0.00005 0.00000 0.00016 0.00016 2.60747 R4 4.29917 -0.00002 0.00000 0.00982 0.00982 4.30899 R5 2.05919 0.00000 0.00000 -0.00004 -0.00004 2.05914 R6 2.66663 -0.00004 0.00000 -0.00018 -0.00017 2.66646 R7 2.05914 0.00000 0.00000 0.00021 0.00021 2.05936 R8 2.60742 0.00005 0.00000 -0.00019 -0.00019 2.60723 R9 2.05147 0.00000 0.00000 -0.00036 -0.00035 2.05112 R10 2.04454 0.00000 0.00000 0.00006 0.00006 2.04460 R11 3.99511 -0.00003 0.00000 0.00554 0.00553 4.00063 R12 4.30110 -0.00001 0.00000 -0.01233 -0.01233 4.28877 R13 2.04621 0.00000 0.00000 -0.00012 -0.00012 2.04609 R14 2.04725 0.00000 0.00000 -0.00028 -0.00028 2.04696 R15 2.61109 0.00008 0.00000 0.00007 0.00007 2.61117 R16 2.04716 0.00000 0.00000 0.00024 0.00024 2.04739 R17 2.04618 -0.00001 0.00000 0.00006 0.00006 2.04624 A1 1.97853 0.00001 0.00000 0.00031 0.00031 1.97884 A2 2.12540 -0.00003 0.00000 -0.00159 -0.00160 2.12380 A3 2.11112 0.00001 0.00000 0.00007 0.00007 2.11119 A4 1.42012 0.00001 0.00000 -0.00486 -0.00484 1.41528 A5 2.09685 0.00000 0.00000 0.00005 0.00006 2.09691 A6 2.10686 -0.00001 0.00000 -0.00039 -0.00040 2.10646 A7 2.06543 0.00000 0.00000 0.00015 0.00015 2.06558 A8 2.06556 -0.00001 0.00000 -0.00075 -0.00075 2.06481 A9 2.10662 0.00002 0.00000 0.00154 0.00153 2.10815 A10 2.09694 0.00000 0.00000 -0.00068 -0.00067 2.09627 A11 2.12492 0.00001 0.00000 0.00175 0.00174 2.12667 A12 2.11121 -0.00001 0.00000 -0.00107 -0.00107 2.11015 A13 1.74392 0.00000 0.00000 0.00176 0.00178 1.74570 A14 1.97859 0.00000 0.00000 0.00016 0.00017 1.97876 A15 1.52610 -0.00001 0.00000 -0.00448 -0.00449 1.52160 A16 1.78127 0.00001 0.00000 0.00049 0.00049 1.78176 A17 1.41870 0.00001 0.00000 0.00918 0.00918 1.42788 A18 1.56384 0.00002 0.00000 0.00104 0.00103 1.56488 A19 1.57293 -0.00001 0.00000 -0.00555 -0.00552 1.56741 A20 1.91784 0.00000 0.00000 0.00125 0.00123 1.91907 A21 1.99309 0.00000 0.00000 0.00097 0.00096 1.99405 A22 2.11028 -0.00001 0.00000 -0.00119 -0.00118 2.10910 A23 2.10548 0.00001 0.00000 0.00153 0.00153 2.10701 A24 1.38512 -0.00001 0.00000 0.00379 0.00377 1.38889 A25 2.10581 0.00000 0.00000 -0.00080 -0.00081 2.10501 A26 2.11018 0.00000 0.00000 0.00023 0.00024 2.11042 A27 1.99327 0.00000 0.00000 -0.00094 -0.00094 1.99232 A28 1.38636 -0.00004 0.00000 -0.00573 -0.00574 1.38062 D1 1.38511 0.00000 0.00000 -0.00216 -0.00215 1.38296 D2 -2.14168 -0.00002 0.00000 -0.00540 -0.00538 -2.14706 D3 -2.73947 0.00000 0.00000 0.00078 0.00078 -2.73869 D4 0.58435 0.00000 0.00000 0.00201 0.00201 0.58636 D5 -0.01184 -0.00001 0.00000 -0.00269 -0.00269 -0.01452 D6 -2.97121 -0.00001 0.00000 -0.00146 -0.00145 -2.97266 D7 0.87024 -0.00001 0.00000 0.00758 0.00757 0.87781 D8 2.96295 -0.00001 0.00000 -0.00177 -0.00178 2.96117 D9 0.00049 -0.00001 0.00000 -0.00238 -0.00239 -0.00190 D10 0.00037 -0.00001 0.00000 -0.00056 -0.00056 -0.00019 D11 -2.96209 -0.00001 0.00000 -0.00117 -0.00117 -2.96326 D12 -0.58464 0.00000 0.00000 -0.00031 -0.00031 -0.58495 D13 2.97184 -0.00001 0.00000 -0.00278 -0.00279 2.96906 D14 1.04105 -0.00001 0.00000 -0.00419 -0.00420 1.03685 D15 2.73930 0.00000 0.00000 -0.00093 -0.00093 2.73837 D16 0.01260 -0.00001 0.00000 -0.00340 -0.00340 0.00919 D17 -1.91820 -0.00001 0.00000 -0.00481 -0.00482 -1.92301 D18 2.14291 -0.00001 0.00000 -0.00431 -0.00434 2.13858 D19 -1.38472 -0.00001 0.00000 -0.00233 -0.00234 -1.38706 D20 0.39611 0.00000 0.00000 -0.00373 -0.00374 0.39237 D21 -3.05583 -0.00001 0.00000 0.01276 0.01275 -3.04307 D22 1.23427 -0.00001 0.00000 0.01175 0.01176 1.24603 D23 -0.91011 -0.00001 0.00000 0.01219 0.01219 -0.89792 D24 -0.93008 0.00000 0.00000 0.01383 0.01382 -0.91626 D25 -2.92317 0.00000 0.00000 0.01283 0.01283 -2.91034 D26 1.21563 0.00000 0.00000 0.01326 0.01326 1.22889 D27 1.04829 0.00000 0.00000 0.01306 0.01306 1.06135 D28 -0.94479 0.00000 0.00000 0.01206 0.01206 -0.93273 D29 -3.08918 0.00000 0.00000 0.01249 0.01249 -3.07669 D30 -0.87217 0.00001 0.00000 0.00997 0.00998 -0.86218 D31 0.39918 0.00000 0.00000 -0.00360 -0.00364 0.39555 D32 1.96920 -0.00001 0.00000 -0.00922 -0.00924 1.95996 D33 -1.57472 0.00000 0.00000 -0.00547 -0.00548 -1.58019 D34 1.78983 -0.00002 0.00000 -0.00959 -0.00959 1.78024 D35 -1.77867 -0.00003 0.00000 -0.01395 -0.01394 -1.79261 D36 -2.71309 0.00000 0.00000 -0.00800 -0.00802 -2.72111 D37 0.00159 -0.00001 0.00000 -0.01236 -0.01237 -0.01078 D38 0.00045 0.00000 0.00000 -0.00420 -0.00420 -0.00375 D39 2.71514 -0.00001 0.00000 -0.00856 -0.00855 2.70659 D40 1.57536 0.00002 0.00000 -0.00233 -0.00235 1.57301 D41 -1.96744 0.00001 0.00000 -0.00642 -0.00643 -1.97387 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.021747 0.001800 NO RMS Displacement 0.006147 0.001200 NO Predicted change in Energy=-6.183304D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318371 0.555863 -0.015727 2 1 0 -0.095367 0.329511 0.962310 3 1 0 0.583879 1.597469 -0.138987 4 6 0 0.891617 -0.420910 -0.803885 5 1 0 1.613368 -0.149172 -1.573673 6 6 0 0.400374 -1.743501 -0.782926 7 1 0 0.762237 -2.441153 -1.537859 8 6 0 -0.661600 -2.089664 0.026967 9 1 0 -0.819628 -1.623891 0.994537 10 1 0 -1.141886 -3.054455 -0.068574 11 6 0 -2.143387 -0.780027 -0.728699 12 1 0 -2.818254 -1.102153 0.054328 13 1 0 -2.198603 -1.371194 -1.634684 14 6 0 -1.658673 0.513596 -0.758332 15 1 0 -1.322829 0.955675 -1.688711 16 1 0 -1.951094 1.234690 -0.005327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085804 0.000000 3 H 1.081957 1.811615 0.000000 4 C 1.379815 2.157942 2.147241 0.000000 5 H 2.145061 3.095177 2.483732 1.089651 0.000000 6 C 2.425364 2.754811 3.407405 1.411030 2.153723 7 H 3.390576 3.829217 4.277747 2.153332 2.445176 8 C 2.821520 2.654786 3.895344 2.426424 3.391613 9 H 2.658384 2.083596 3.692137 2.758595 3.832750 10 H 3.894809 3.689058 4.962219 3.407547 4.277549 11 C 2.890187 2.878363 3.665819 3.057101 3.901945 12 H 3.548568 3.207523 4.347394 3.868302 4.816413 13 H 3.559456 3.749717 4.335006 3.338072 4.003522 14 C 2.112334 2.332043 2.566596 2.716497 3.436611 15 H 2.377448 2.987751 2.539504 2.753484 3.139295 16 H 2.368837 2.280218 2.564286 3.385220 4.132817 6 7 8 9 10 6 C 0.000000 7 H 1.089765 0.000000 8 C 1.379689 2.144653 0.000000 9 H 2.159186 3.095681 1.085407 0.000000 10 H 2.146501 2.482060 1.081954 1.811233 0.000000 11 C 2.720651 3.443360 2.117043 2.331091 2.571340 12 H 3.387017 4.141002 2.372148 2.269518 2.576198 13 H 2.760215 3.149724 2.374797 2.979636 2.530359 14 C 3.055285 3.898590 2.896171 2.888840 3.670670 15 H 3.327977 3.988571 3.557368 3.755954 4.328825 16 H 3.873459 4.818988 3.565834 3.232868 4.365270 11 12 13 14 15 11 C 0.000000 12 H 1.082747 0.000000 13 H 1.083207 1.819097 0.000000 14 C 1.381769 2.148415 2.147545 0.000000 15 H 2.146533 3.083689 2.486810 1.083435 0.000000 16 H 2.149263 2.493263 3.083294 1.082823 1.818337 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.361914 -1.412713 0.511038 2 1 0 -0.050067 -1.036510 1.480674 3 1 0 -0.236704 -2.482149 0.404920 4 6 0 -1.253156 -0.720114 -0.282614 5 1 0 -1.834710 -1.245676 -1.039529 6 6 0 -1.269271 0.690822 -0.285354 7 1 0 -1.862795 1.199334 -1.044782 8 6 0 -0.396609 1.408590 0.506361 9 1 0 -0.075053 1.046934 1.477914 10 1 0 -0.295341 2.479707 0.392004 11 6 0 1.451121 0.705274 -0.250682 12 1 0 1.970924 1.261261 0.519399 13 1 0 1.284019 1.261508 -1.165022 14 6 0 1.462869 -0.676430 -0.257080 15 1 0 1.301498 -1.225211 -1.177205 16 1 0 1.999983 -1.231769 0.501611 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3999436 3.8641333 2.4536000 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 144.0352667827 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\ts_structure_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000447 -0.000234 -0.006319 Ang= 0.73 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) = 0.112863826338 A.U. after 12 cycles NFock= 11 Conv=0.47D-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 -0.000045536 0.000022124 0.000260983 2 1 -0.000001984 0.000088585 -0.000046217 3 1 -0.000026846 -0.000009659 -0.000014638 4 6 -0.000126975 -0.000025094 -0.000102281 5 1 0.000017942 -0.000011528 0.000010142 6 6 -0.000018018 -0.000048922 -0.000031482 7 1 -0.000016759 -0.000002689 -0.000012600 8 6 -0.000003766 0.000052624 0.000000325 9 1 0.000102293 0.000030225 0.000008033 10 1 -0.000024397 0.000010086 0.000058756 11 6 0.000078427 -0.000044744 0.000042401 12 1 -0.000075291 -0.000052465 -0.000056194 13 1 0.000010971 0.000045835 -0.000027209 14 6 0.000035834 -0.000014029 -0.000175650 15 1 -0.000020897 0.000021458 -0.000018651 16 1 0.000115001 -0.000061810 0.000104280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260983 RMS 0.000067389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219866 RMS 0.000052713 Search for a saddle point. Step number 9 out of a maximum of 96 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 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12050 0.00216 0.00766 0.00787 0.00950 Eigenvalues --- 0.01254 0.01834 0.02183 0.02255 0.02306 Eigenvalues --- 0.02680 0.02913 0.03153 0.03241 0.03673 Eigenvalues --- 0.04154 0.04585 0.04750 0.05482 0.07034 Eigenvalues --- 0.08225 0.08804 0.09453 0.10658 0.10948 Eigenvalues --- 0.11517 0.12003 0.14071 0.22512 0.24456 Eigenvalues --- 0.24875 0.26247 0.26885 0.27010 0.27274 Eigenvalues --- 0.27597 0.27829 0.28143 0.41833 0.62480 Eigenvalues --- 0.63960 0.69406 Eigenvectors required to have negative eigenvalues: R11 A4 D2 D4 D39 1 -0.52272 -0.30253 -0.26413 0.22442 -0.21093 D41 R4 D3 D36 D35 1 -0.20541 -0.19605 0.18436 0.18049 -0.16810 RFO step: Lambda0=1.110715976D-07 Lambda=-7.37898848D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00546404 RMS(Int)= 0.00002474 Iteration 2 RMS(Cart)= 0.00002490 RMS(Int)= 0.00000810 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05187 -0.00013 0.00000 -0.00045 -0.00045 2.05142 R2 2.04460 -0.00001 0.00000 -0.00006 -0.00006 2.04454 R3 2.60747 0.00011 0.00000 -0.00010 -0.00010 2.60737 R4 4.30899 -0.00010 0.00000 -0.00904 -0.00903 4.29995 R5 2.05914 0.00000 0.00000 0.00003 0.00003 2.05918 R6 2.66646 0.00000 0.00000 0.00015 0.00015 2.66661 R7 2.05936 0.00000 0.00000 -0.00018 -0.00018 2.05918 R8 2.60723 -0.00009 0.00000 0.00014 0.00014 2.60737 R9 2.05112 -0.00003 0.00000 0.00027 0.00028 2.05140 R10 2.04460 0.00000 0.00000 -0.00007 -0.00007 2.04453 R11 4.00063 -0.00008 0.00000 -0.00433 -0.00434 3.99629 R12 4.28877 0.00006 0.00000 0.01106 0.01107 4.29983 R13 2.04609 0.00003 0.00000 0.00008 0.00009 2.04618 R14 2.04696 0.00000 0.00000 0.00023 0.00023 2.04720 R15 2.61117 -0.00001 0.00000 -0.00003 -0.00003 2.61113 R16 2.04739 0.00002 0.00000 -0.00019 -0.00019 2.04720 R17 2.04624 0.00009 0.00000 -0.00004 -0.00005 2.04619 A1 1.97884 -0.00004 0.00000 -0.00024 -0.00024 1.97860 A2 2.12380 0.00007 0.00000 0.00140 0.00139 2.12519 A3 2.11119 -0.00002 0.00000 -0.00008 -0.00007 2.11112 A4 1.41528 -0.00022 0.00000 0.00461 0.00462 1.41990 A5 2.09691 -0.00001 0.00000 -0.00006 -0.00005 2.09686 A6 2.10646 0.00005 0.00000 0.00039 0.00038 2.10684 A7 2.06558 -0.00004 0.00000 -0.00014 -0.00013 2.06545 A8 2.06481 0.00007 0.00000 0.00063 0.00063 2.06545 A9 2.10815 -0.00010 0.00000 -0.00130 -0.00131 2.10685 A10 2.09627 0.00003 0.00000 0.00058 0.00059 2.09685 A11 2.12667 -0.00002 0.00000 -0.00147 -0.00147 2.12520 A12 2.11015 0.00004 0.00000 0.00098 0.00098 2.11113 A13 1.74570 -0.00010 0.00000 -0.00169 -0.00168 1.74402 A14 1.97876 -0.00001 0.00000 -0.00013 -0.00013 1.97863 A15 1.52160 0.00007 0.00000 0.00377 0.00376 1.52536 A16 1.78176 0.00000 0.00000 -0.00043 -0.00043 1.78133 A17 1.42788 -0.00007 0.00000 -0.00793 -0.00793 1.41995 A18 1.56488 -0.00002 0.00000 -0.00089 -0.00090 1.56398 A19 1.56741 0.00003 0.00000 0.00466 0.00467 1.57208 A20 1.91907 -0.00002 0.00000 -0.00115 -0.00117 1.91790 A21 1.99405 -0.00001 0.00000 -0.00080 -0.00080 1.99325 A22 2.10910 0.00003 0.00000 0.00103 0.00104 2.11014 A23 2.10701 -0.00002 0.00000 -0.00127 -0.00127 2.10574 A24 1.38889 -0.00001 0.00000 -0.00336 -0.00337 1.38552 A25 2.10501 0.00005 0.00000 0.00073 0.00073 2.10573 A26 2.11042 -0.00007 0.00000 -0.00029 -0.00029 2.11013 A27 1.99232 0.00002 0.00000 0.00090 0.00089 1.99322 A28 1.38062 0.00011 0.00000 0.00488 0.00487 1.38548 D1 1.38296 0.00001 0.00000 0.00198 0.00199 1.38495 D2 -2.14706 0.00006 0.00000 0.00483 0.00484 -2.14222 D3 -2.73869 0.00001 0.00000 -0.00078 -0.00078 -2.73947 D4 0.58636 -0.00003 0.00000 -0.00200 -0.00200 0.58436 D5 -0.01452 0.00006 0.00000 0.00228 0.00228 -0.01224 D6 -2.97266 0.00001 0.00000 0.00106 0.00107 -2.97159 D7 0.87781 -0.00005 0.00000 -0.00672 -0.00673 0.87108 D8 2.96117 0.00006 0.00000 0.00143 0.00142 2.96259 D9 -0.00190 0.00007 0.00000 0.00190 0.00190 0.00001 D10 -0.00019 0.00001 0.00000 0.00022 0.00022 0.00003 D11 -2.96326 0.00002 0.00000 0.00070 0.00070 -2.96256 D12 -0.58495 0.00004 0.00000 0.00067 0.00067 -0.58428 D13 2.96906 0.00000 0.00000 0.00249 0.00249 2.97154 D14 1.03685 0.00005 0.00000 0.00381 0.00380 1.04065 D15 2.73837 0.00004 0.00000 0.00116 0.00116 2.73953 D16 0.00919 0.00000 0.00000 0.00298 0.00297 0.01217 D17 -1.92301 0.00006 0.00000 0.00429 0.00428 -1.91873 D18 2.13858 -0.00006 0.00000 0.00359 0.00357 2.14215 D19 -1.38706 -0.00001 0.00000 0.00217 0.00216 -1.38490 D20 0.39237 0.00002 0.00000 0.00332 0.00330 0.39567 D21 -3.04307 -0.00003 0.00000 -0.01137 -0.01138 -3.05445 D22 1.24603 -0.00002 0.00000 -0.01055 -0.01054 1.23549 D23 -0.89792 -0.00001 0.00000 -0.01090 -0.01090 -0.90882 D24 -0.91626 -0.00004 0.00000 -0.01228 -0.01229 -0.92855 D25 -2.91034 -0.00003 0.00000 -0.01146 -0.01146 -2.92180 D26 1.22889 -0.00002 0.00000 -0.01181 -0.01182 1.21707 D27 1.06135 -0.00003 0.00000 -0.01163 -0.01164 1.04971 D28 -0.93273 -0.00003 0.00000 -0.01081 -0.01081 -0.94354 D29 -3.07669 -0.00001 0.00000 -0.01116 -0.01116 -3.08785 D30 -0.86218 -0.00001 0.00000 -0.00899 -0.00897 -0.87116 D31 0.39555 0.00000 0.00000 0.00325 0.00322 0.39877 D32 1.95996 0.00003 0.00000 0.00796 0.00795 1.96791 D33 -1.58019 0.00003 0.00000 0.00494 0.00494 -1.57525 D34 1.78024 0.00002 0.00000 0.00830 0.00830 1.78854 D35 -1.79261 0.00002 0.00000 0.01215 0.01216 -1.78045 D36 -2.72111 0.00000 0.00000 0.00688 0.00687 -2.71424 D37 -0.01078 0.00000 0.00000 0.01074 0.01073 -0.00005 D38 -0.00375 0.00000 0.00000 0.00383 0.00383 0.00008 D39 2.70659 0.00001 0.00000 0.00768 0.00768 2.71427 D40 1.57301 -0.00007 0.00000 0.00231 0.00230 1.57531 D41 -1.97387 -0.00005 0.00000 0.00591 0.00591 -1.96796 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.019340 0.001800 NO RMS Displacement 0.005464 0.001200 NO Predicted change in Energy=-3.642828D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.320692 0.556176 -0.016278 2 1 0 -0.092276 0.332066 0.962335 3 1 0 0.586050 1.597515 -0.141803 4 6 0 0.890733 -0.421635 -0.805382 5 1 0 1.611298 -0.151141 -1.576743 6 6 0 0.398745 -1.743999 -0.782358 7 1 0 0.758621 -2.443036 -1.536822 8 6 0 -0.662686 -2.086952 0.029734 9 1 0 -0.817729 -1.617624 0.996236 10 1 0 -1.143758 -3.051787 -0.060894 11 6 0 -2.141787 -0.782225 -0.733217 12 1 0 -2.820859 -1.109474 0.044093 13 1 0 -2.191982 -1.368693 -1.642688 14 6 0 -1.660019 0.512622 -0.755720 15 1 0 -1.325167 0.961251 -1.683197 16 1 0 -1.951351 1.227621 0.003461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085565 0.000000 3 H 1.081924 1.811245 0.000000 4 C 1.379763 2.158517 2.147123 0.000000 5 H 2.144997 3.095573 2.483543 1.089669 0.000000 6 C 2.425650 2.755921 3.407508 1.411109 2.153724 7 H 3.391034 3.830275 4.278074 2.153723 2.445697 8 C 2.820510 2.654573 3.894107 2.425657 3.391037 9 H 2.654542 2.080557 3.688204 2.755913 3.830269 10 H 3.894099 3.688234 4.961330 3.407509 4.278069 11 C 2.892944 2.883927 3.667974 3.054736 3.898134 12 H 3.556315 3.219684 4.355385 3.869192 4.815550 13 H 3.558633 3.753331 4.332265 3.331836 3.993961 14 C 2.114684 2.332837 2.568796 2.716916 3.437466 15 H 2.377300 2.985755 2.536430 2.755566 3.141906 16 H 2.369263 2.275438 2.568332 3.384037 4.134065 6 7 8 9 10 6 C 0.000000 7 H 1.089670 0.000000 8 C 1.379763 2.144996 0.000000 9 H 2.158512 3.095572 1.085556 0.000000 10 H 2.147123 2.483543 1.081920 1.811255 0.000000 11 C 2.716934 3.437506 2.114746 2.332816 2.568851 12 H 3.384006 4.134049 2.369257 2.275373 2.568321 13 H 2.755520 3.141891 2.377318 2.985709 2.536465 14 C 3.054760 3.898186 2.892991 2.883878 3.668014 15 H 3.331931 3.994092 3.558729 3.753325 4.332350 16 H 3.869236 4.815615 3.556366 3.219646 4.355420 11 12 13 14 15 11 C 0.000000 12 H 1.082794 0.000000 13 H 1.083330 1.818767 0.000000 14 C 1.381751 2.149057 2.146869 0.000000 15 H 2.146867 3.083590 2.486293 1.083332 0.000000 16 H 2.149055 2.493934 3.083595 1.082798 1.818756 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379371 -1.410307 0.509702 2 1 0 -0.063974 -1.040289 1.480300 3 1 0 -0.265498 -2.480701 0.400851 4 6 0 -1.260110 -0.705767 -0.285074 5 1 0 -1.846175 -1.223164 -1.044157 6 6 0 -1.260366 0.705342 -0.285066 7 1 0 -1.846642 1.222533 -1.044127 8 6 0 -0.379882 1.410203 0.509708 9 1 0 -0.064287 1.040269 1.480265 10 1 0 -0.266369 2.480629 0.400836 11 6 0 1.456354 0.691111 -0.254028 12 1 0 1.983769 1.247314 0.510769 13 1 0 1.292596 1.243333 -1.171545 14 6 0 1.456586 -0.690640 -0.253993 15 1 0 1.293087 -1.242959 -1.171500 16 1 0 1.984231 -1.246620 0.510814 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991815 3.8661885 2.4556452 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 144.0470116067 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\ts_structure_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000385 0.000193 0.005363 Ang= -0.62 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) = 0.112860180274 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003855 0.000006511 0.000008739 2 1 -0.000001451 0.000000252 -0.000003252 3 1 -0.000000483 -0.000000001 -0.000000393 4 6 -0.000002315 -0.000010008 -0.000006815 5 1 0.000001161 -0.000000335 0.000000546 6 6 0.000004305 0.000005760 -0.000005316 7 1 0.000000551 -0.000000279 0.000000171 8 6 -0.000004414 0.000002234 0.000001478 9 1 -0.000000615 -0.000000669 0.000001287 10 1 0.000000183 -0.000000863 0.000001152 11 6 0.000001393 -0.000012489 0.000001347 12 1 -0.000001658 0.000000323 0.000000937 13 1 -0.000000542 -0.000000285 -0.000000727 14 6 0.000005293 0.000011238 -0.000000053 15 1 0.000001894 -0.000000590 -0.000000527 16 1 0.000000553 -0.000000799 0.000001428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012489 RMS 0.000003921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011045 RMS 0.000002086 Search for a saddle point. Step number 10 out of a maximum of 96 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 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12249 0.00216 0.00730 0.00839 0.00952 Eigenvalues --- 0.01265 0.01823 0.02185 0.02248 0.02306 Eigenvalues --- 0.02672 0.02907 0.03161 0.03229 0.03684 Eigenvalues --- 0.04152 0.04592 0.04750 0.05481 0.07121 Eigenvalues --- 0.08215 0.08815 0.09456 0.10668 0.10954 Eigenvalues --- 0.11526 0.12008 0.14094 0.22513 0.24457 Eigenvalues --- 0.24887 0.26248 0.26885 0.27010 0.27275 Eigenvalues --- 0.27600 0.27837 0.28143 0.41845 0.62488 Eigenvalues --- 0.63955 0.69405 Eigenvectors required to have negative eigenvalues: R11 A4 D2 D4 D41 1 -0.51297 -0.30101 -0.27174 0.22783 -0.20927 R4 D39 D3 D36 D35 1 -0.20799 -0.20735 0.18473 0.18065 -0.16873 RFO step: Lambda0=7.964105625D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R2 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R3 2.60737 0.00001 0.00000 0.00000 0.00000 2.60738 R4 4.29995 0.00000 0.00000 -0.00009 -0.00009 4.29986 R5 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R6 2.66661 0.00000 0.00000 0.00000 0.00000 2.66661 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.60737 0.00000 0.00000 0.00000 0.00000 2.60738 R9 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 R10 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R11 3.99629 0.00000 0.00000 -0.00001 -0.00001 3.99628 R12 4.29983 0.00000 0.00000 0.00002 0.00002 4.29985 R13 2.04618 0.00000 0.00000 0.00000 0.00000 2.04619 R14 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R15 2.61113 0.00001 0.00000 0.00001 0.00001 2.61114 R16 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R17 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 1.97860 0.00000 0.00000 0.00001 0.00001 1.97861 A2 2.12519 0.00000 0.00000 0.00001 0.00001 2.12520 A3 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A4 1.41990 0.00000 0.00000 0.00004 0.00004 1.41993 A5 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A6 2.10684 0.00000 0.00000 0.00001 0.00001 2.10684 A7 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A8 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A9 2.10685 0.00000 0.00000 0.00000 0.00000 2.10684 A10 2.09685 0.00000 0.00000 0.00000 0.00000 2.09686 A11 2.12520 0.00000 0.00000 0.00001 0.00001 2.12520 A12 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A13 1.74402 0.00000 0.00000 -0.00001 -0.00001 1.74401 A14 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A15 1.52536 0.00000 0.00000 0.00001 0.00001 1.52537 A16 1.78133 0.00000 0.00000 0.00001 0.00001 1.78134 A17 1.41995 0.00000 0.00000 0.00000 0.00000 1.41995 A18 1.56398 0.00000 0.00000 0.00002 0.00002 1.56400 A19 1.57208 0.00000 0.00000 0.00000 0.00000 1.57209 A20 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A21 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 A22 2.11014 0.00000 0.00000 -0.00001 -0.00001 2.11013 A23 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A24 1.38552 0.00000 0.00000 -0.00001 -0.00001 1.38551 A25 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A26 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A27 1.99322 0.00000 0.00000 0.00002 0.00002 1.99324 A28 1.38548 0.00000 0.00000 0.00003 0.00003 1.38551 D1 1.38495 0.00000 0.00000 -0.00002 -0.00002 1.38494 D2 -2.14222 0.00000 0.00000 0.00006 0.00006 -2.14215 D3 -2.73947 0.00000 0.00000 -0.00004 -0.00004 -2.73952 D4 0.58436 0.00000 0.00000 -0.00009 -0.00009 0.58427 D5 -0.01224 0.00000 0.00000 0.00004 0.00004 -0.01220 D6 -2.97159 0.00000 0.00000 0.00000 0.00000 -2.97160 D7 0.87108 0.00000 0.00000 0.00005 0.00005 0.87113 D8 2.96259 0.00000 0.00000 0.00001 0.00001 2.96260 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D10 0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D11 -2.96256 0.00000 0.00000 -0.00006 -0.00006 -2.96262 D12 -0.58428 0.00000 0.00000 0.00003 0.00003 -0.58425 D13 2.97154 0.00000 0.00000 0.00004 0.00004 2.97159 D14 1.04065 0.00000 0.00000 0.00004 0.00004 1.04069 D15 2.73953 0.00000 0.00000 0.00001 0.00001 2.73954 D16 0.01217 0.00000 0.00000 0.00002 0.00002 0.01219 D17 -1.91873 0.00000 0.00000 0.00002 0.00002 -1.91871 D18 2.14215 0.00000 0.00000 -0.00002 -0.00002 2.14213 D19 -1.38490 0.00000 0.00000 -0.00002 -0.00002 -1.38493 D20 0.39567 0.00000 0.00000 -0.00001 -0.00001 0.39566 D21 -3.05445 0.00000 0.00000 0.00001 0.00001 -3.05444 D22 1.23549 0.00000 0.00000 0.00001 0.00001 1.23550 D23 -0.90882 0.00000 0.00000 0.00001 0.00001 -0.90882 D24 -0.92855 0.00000 0.00000 0.00002 0.00002 -0.92853 D25 -2.92180 0.00000 0.00000 0.00002 0.00002 -2.92178 D26 1.21707 0.00000 0.00000 0.00002 0.00002 1.21709 D27 1.04971 0.00000 0.00000 0.00001 0.00001 1.04972 D28 -0.94354 0.00000 0.00000 0.00001 0.00001 -0.94353 D29 -3.08785 0.00000 0.00000 0.00001 0.00001 -3.08785 D30 -0.87116 0.00000 0.00000 0.00002 0.00002 -0.87113 D31 0.39877 0.00000 0.00000 -0.00001 -0.00001 0.39876 D32 1.96791 0.00000 0.00000 0.00000 0.00000 1.96791 D33 -1.57525 0.00000 0.00000 -0.00001 -0.00001 -1.57526 D34 1.78854 0.00000 0.00000 -0.00005 -0.00005 1.78849 D35 -1.78045 0.00000 0.00000 0.00002 0.00002 -1.78043 D36 -2.71424 0.00000 0.00000 -0.00004 -0.00004 -2.71428 D37 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D38 0.00008 0.00000 0.00000 -0.00006 -0.00006 0.00002 D39 2.71427 0.00000 0.00000 0.00002 0.00002 2.71429 D40 1.57531 0.00000 0.00000 -0.00004 -0.00004 1.57527 D41 -1.96796 0.00000 0.00000 0.00002 0.00002 -1.96794 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000083 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-4.700609D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(2,16) 2.2754 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,11) 2.1147 -DE/DX = 0.0 ! ! R12 R(9,12) 2.2754 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R15 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3655 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7646 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9583 -DE/DX = 0.0 ! ! A4 A(1,2,16) 81.3541 -DE/DX = 0.0 ! ! A5 A(1,4,5) 120.141 -DE/DX = 0.0 ! ! A6 A(1,4,6) 120.7129 -DE/DX = 0.0 ! ! A7 A(5,4,6) 118.3415 -DE/DX = 0.0 ! ! A8 A(4,6,7) 118.3414 -DE/DX = 0.0 ! ! A9 A(4,6,8) 120.7134 -DE/DX = 0.0 ! ! A10 A(7,6,8) 120.1408 -DE/DX = 0.0 ! ! A11 A(6,8,9) 121.7648 -DE/DX = 0.0 ! ! A12 A(6,8,10) 120.9586 -DE/DX = 0.0 ! ! A13 A(6,8,11) 99.925 -DE/DX = 0.0 ! ! A14 A(9,8,10) 113.3673 -DE/DX = 0.0 ! ! A15 A(9,8,11) 87.3966 -DE/DX = 0.0 ! ! A16 A(10,8,11) 102.0627 -DE/DX = 0.0 ! ! A17 A(8,9,12) 81.3571 -DE/DX = 0.0 ! ! A18 A(8,11,12) 89.6095 -DE/DX = 0.0 ! ! A19 A(8,11,13) 90.0736 -DE/DX = 0.0 ! ! A20 A(8,11,14) 109.8875 -DE/DX = 0.0 ! ! A21 A(12,11,13) 114.2046 -DE/DX = 0.0 ! ! A22 A(12,11,14) 120.9022 -DE/DX = 0.0 ! ! A23 A(13,11,14) 120.65 -DE/DX = 0.0 ! ! A24 A(9,12,11) 79.3845 -DE/DX = 0.0 ! ! A25 A(11,14,15) 120.6497 -DE/DX = 0.0 ! ! A26 A(11,14,16) 120.9016 -DE/DX = 0.0 ! ! A27 A(15,14,16) 114.2029 -DE/DX = 0.0 ! ! A28 A(2,16,14) 79.3824 -DE/DX = 0.0 ! ! D1 D(3,1,2,16) 79.3518 -DE/DX = 0.0 ! ! D2 D(4,1,2,16) -122.74 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -156.9602 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) 33.4814 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -0.7013 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -170.2597 -DE/DX = 0.0 ! ! D7 D(1,2,16,14) 49.9092 -DE/DX = 0.0 ! ! D8 D(1,4,6,7) 169.7441 -DE/DX = 0.0 ! ! D9 D(1,4,6,8) 0.0003 -DE/DX = 0.0 ! ! D10 D(5,4,6,7) 0.0017 -DE/DX = 0.0 ! ! D11 D(5,4,6,8) -169.7421 -DE/DX = 0.0 ! ! D12 D(4,6,8,9) -33.4768 -DE/DX = 0.0 ! ! D13 D(4,6,8,10) 170.2569 -DE/DX = 0.0 ! ! D14 D(4,6,8,11) 59.6247 -DE/DX = 0.0 ! ! D15 D(7,6,8,9) 156.9633 -DE/DX = 0.0 ! ! D16 D(7,6,8,10) 0.6971 -DE/DX = 0.0 ! ! D17 D(7,6,8,11) -109.9351 -DE/DX = 0.0 ! ! D18 D(6,8,9,12) 122.7361 -DE/DX = 0.0 ! ! D19 D(10,8,9,12) -79.3492 -DE/DX = 0.0 ! ! D20 D(11,8,9,12) 22.6703 -DE/DX = 0.0 ! ! D21 D(6,8,11,12) -175.007 -DE/DX = 0.0 ! ! D22 D(6,8,11,13) 70.7883 -DE/DX = 0.0 ! ! D23 D(6,8,11,14) -52.0717 -DE/DX = 0.0 ! ! D24 D(9,8,11,12) -53.2022 -DE/DX = 0.0 ! ! D25 D(9,8,11,13) -167.4068 -DE/DX = 0.0 ! ! D26 D(9,8,11,14) 69.7332 -DE/DX = 0.0 ! ! D27 D(10,8,11,12) 60.1438 -DE/DX = 0.0 ! ! D28 D(10,8,11,13) -54.0608 -DE/DX = 0.0 ! ! D29 D(10,8,11,14) -176.9209 -DE/DX = 0.0 ! ! D30 D(8,9,12,11) -49.9135 -DE/DX = 0.0 ! ! D31 D(8,11,12,9) 22.8477 -DE/DX = 0.0 ! ! D32 D(13,11,12,9) 112.7528 -DE/DX = 0.0 ! ! D33 D(14,11,12,9) -90.2552 -DE/DX = 0.0 ! ! D34 D(8,11,14,15) 102.476 -DE/DX = 0.0 ! ! D35 D(8,11,14,16) -102.0123 -DE/DX = 0.0 ! ! D36 D(12,11,14,15) -155.5145 -DE/DX = 0.0 ! ! D37 D(12,11,14,16) -0.0028 -DE/DX = 0.0 ! ! D38 D(13,11,14,15) 0.0046 -DE/DX = 0.0 ! ! D39 D(13,11,14,16) 155.5163 -DE/DX = 0.0 ! ! D40 D(11,14,16,2) 90.2587 -DE/DX = 0.0 ! ! D41 D(15,14,16,2) -112.756 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.320692 0.556176 -0.016278 2 1 0 -0.092276 0.332066 0.962335 3 1 0 0.586050 1.597515 -0.141803 4 6 0 0.890733 -0.421635 -0.805382 5 1 0 1.611298 -0.151141 -1.576743 6 6 0 0.398745 -1.743999 -0.782358 7 1 0 0.758621 -2.443036 -1.536822 8 6 0 -0.662686 -2.086952 0.029734 9 1 0 -0.817729 -1.617624 0.996236 10 1 0 -1.143758 -3.051787 -0.060894 11 6 0 -2.141787 -0.782225 -0.733217 12 1 0 -2.820859 -1.109474 0.044093 13 1 0 -2.191982 -1.368693 -1.642688 14 6 0 -1.660019 0.512622 -0.755720 15 1 0 -1.325167 0.961251 -1.683197 16 1 0 -1.951351 1.227621 0.003461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085565 0.000000 3 H 1.081924 1.811245 0.000000 4 C 1.379763 2.158517 2.147123 0.000000 5 H 2.144997 3.095573 2.483543 1.089669 0.000000 6 C 2.425650 2.755921 3.407508 1.411109 2.153724 7 H 3.391034 3.830275 4.278074 2.153723 2.445697 8 C 2.820510 2.654573 3.894107 2.425657 3.391037 9 H 2.654542 2.080557 3.688204 2.755913 3.830269 10 H 3.894099 3.688234 4.961330 3.407509 4.278069 11 C 2.892944 2.883927 3.667974 3.054736 3.898134 12 H 3.556315 3.219684 4.355385 3.869192 4.815550 13 H 3.558633 3.753331 4.332265 3.331836 3.993961 14 C 2.114684 2.332837 2.568796 2.716916 3.437466 15 H 2.377300 2.985755 2.536430 2.755566 3.141906 16 H 2.369263 2.275438 2.568332 3.384037 4.134065 6 7 8 9 10 6 C 0.000000 7 H 1.089670 0.000000 8 C 1.379763 2.144996 0.000000 9 H 2.158512 3.095572 1.085556 0.000000 10 H 2.147123 2.483543 1.081920 1.811255 0.000000 11 C 2.716934 3.437506 2.114746 2.332816 2.568851 12 H 3.384006 4.134049 2.369257 2.275373 2.568321 13 H 2.755520 3.141891 2.377318 2.985709 2.536465 14 C 3.054760 3.898186 2.892991 2.883878 3.668014 15 H 3.331931 3.994092 3.558729 3.753325 4.332350 16 H 3.869236 4.815615 3.556366 3.219646 4.355420 11 12 13 14 15 11 C 0.000000 12 H 1.082794 0.000000 13 H 1.083330 1.818767 0.000000 14 C 1.381751 2.149057 2.146869 0.000000 15 H 2.146867 3.083590 2.486293 1.083332 0.000000 16 H 2.149055 2.493934 3.083595 1.082798 1.818756 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379371 -1.410307 0.509702 2 1 0 -0.063974 -1.040289 1.480300 3 1 0 -0.265498 -2.480701 0.400851 4 6 0 -1.260110 -0.705767 -0.285074 5 1 0 -1.846175 -1.223164 -1.044157 6 6 0 -1.260366 0.705342 -0.285066 7 1 0 -1.846642 1.222533 -1.044127 8 6 0 -0.379882 1.410203 0.509708 9 1 0 -0.064287 1.040269 1.480265 10 1 0 -0.266369 2.480629 0.400836 11 6 0 1.456354 0.691111 -0.254028 12 1 0 1.983769 1.247314 0.510769 13 1 0 1.292596 1.243333 -1.171545 14 6 0 1.456586 -0.690640 -0.253993 15 1 0 1.293087 -1.242959 -1.171500 16 1 0 1.984231 -1.246620 0.510814 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991815 3.8661885 2.4556452 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268433 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850795 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865342 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153913 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862497 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153898 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862498 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268449 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850793 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865340 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280326 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862551 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856143 0.000000 0.000000 0.000000 14 C 0.000000 4.280324 0.000000 0.000000 15 H 0.000000 0.000000 0.856145 0.000000 16 H 0.000000 0.000000 0.000000 0.862552 Mulliken charges: 1 1 C -0.268433 2 H 0.149205 3 H 0.134658 4 C -0.153913 5 H 0.137503 6 C -0.153898 7 H 0.137502 8 C -0.268449 9 H 0.149207 10 H 0.134660 11 C -0.280326 12 H 0.137449 13 H 0.143857 14 C -0.280324 15 H 0.143855 16 H 0.137448 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015429 4 C -0.016409 6 C -0.016396 8 C 0.015418 11 C 0.000979 14 C 0.000979 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= 0.0000 Z= 0.1477 Tot= 0.5519 N-N= 1.440470116067D+02 E-N=-2.461439963244D+02 KE=-2.102707517565D+01 1|1| IMPERIAL COLLEGE-CHWS-129|FTS|RPM6|ZDO|C6H10|LB3714|16-Feb-2017|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,0.3206921899,0.5561762134,-0.0162777194|H ,-0.09227637,0.3320656811,0.9623348437|H,0.5860500499,1.5975154305,-0. 1418025894|C,0.8907325047,-0.4216345503,-0.805382121|H,1.6112977012,-0 .1511412964,-1.5767431173|C,0.3987452447,-1.7439990606,-0.7823579372|H ,0.7586209494,-2.4430363791,-1.536822367|C,-0.6626859754,-2.0869520617 ,0.0297338803|H,-0.8177285315,-1.6176238662,0.9962355997|H,-1.14375761 96,-3.0517874852,-0.0608940069|C,-2.1417874829,-0.7822246145,-0.733217 2279|H,-2.820859052,-1.1094741137,0.0440934246|H,-2.1919824688,-1.3686 934368,-1.6426883645|C,-1.660018901,0.5126222021,-0.7557199801|H,-1.32 51668329,0.961251074,-1.6831969506|H,-1.9513509258,1.2276208236,0.0034 606333||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=8.789e-00 9|RMSF=3.921e-006|Dipole=-0.1953457,0.0737372,0.0595287|PG=C01 [X(C6H1 0)]||@ THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 16 16:03:46 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\ts_structure_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3206921899,0.5561762134,-0.0162777194 H,0,-0.09227637,0.3320656811,0.9623348437 H,0,0.5860500499,1.5975154305,-0.1418025894 C,0,0.8907325047,-0.4216345503,-0.805382121 H,0,1.6112977012,-0.1511412964,-1.5767431173 C,0,0.3987452447,-1.7439990606,-0.7823579372 H,0,0.7586209494,-2.4430363791,-1.536822367 C,0,-0.6626859754,-2.0869520617,0.0297338803 H,0,-0.8177285315,-1.6176238662,0.9962355997 H,0,-1.1437576196,-3.0517874852,-0.0608940069 C,0,-2.1417874829,-0.7822246145,-0.7332172279 H,0,-2.820859052,-1.1094741137,0.0440934246 H,0,-2.1919824688,-1.3686934368,-1.6426883645 C,0,-1.660018901,0.5126222021,-0.7557199801 H,0,-1.3251668329,0.961251074,-1.6831969506 H,0,-1.9513509258,1.2276208236,0.0034606333 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(2,16) 2.2754 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.1147 calculate D2E/DX2 analytically ! ! R12 R(9,12) 2.2754 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3655 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7646 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.9583 calculate D2E/DX2 analytically ! ! A4 A(1,2,16) 81.3541 calculate D2E/DX2 analytically ! ! A5 A(1,4,5) 120.141 calculate D2E/DX2 analytically ! ! A6 A(1,4,6) 120.7129 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 118.3415 calculate D2E/DX2 analytically ! ! A8 A(4,6,7) 118.3414 calculate D2E/DX2 analytically ! ! A9 A(4,6,8) 120.7134 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 120.1408 calculate D2E/DX2 analytically ! ! A11 A(6,8,9) 121.7648 calculate D2E/DX2 analytically ! ! A12 A(6,8,10) 120.9586 calculate D2E/DX2 analytically ! ! A13 A(6,8,11) 99.925 calculate D2E/DX2 analytically ! ! A14 A(9,8,10) 113.3673 calculate D2E/DX2 analytically ! ! A15 A(9,8,11) 87.3966 calculate D2E/DX2 analytically ! ! A16 A(10,8,11) 102.0627 calculate D2E/DX2 analytically ! ! A17 A(8,9,12) 81.3571 calculate D2E/DX2 analytically ! ! A18 A(8,11,12) 89.6095 calculate D2E/DX2 analytically ! ! A19 A(8,11,13) 90.0736 calculate D2E/DX2 analytically ! ! A20 A(8,11,14) 109.8875 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 114.2046 calculate D2E/DX2 analytically ! ! A22 A(12,11,14) 120.9022 calculate D2E/DX2 analytically ! ! A23 A(13,11,14) 120.65 calculate D2E/DX2 analytically ! ! A24 A(9,12,11) 79.3845 calculate D2E/DX2 analytically ! ! A25 A(11,14,15) 120.6497 calculate D2E/DX2 analytically ! ! A26 A(11,14,16) 120.9016 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 114.2029 calculate D2E/DX2 analytically ! ! A28 A(2,16,14) 79.3824 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,16) 79.3518 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,16) -122.74 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) -156.9602 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) 33.4814 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -0.7013 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -170.2597 calculate D2E/DX2 analytically ! ! D7 D(1,2,16,14) 49.9092 calculate D2E/DX2 analytically ! ! D8 D(1,4,6,7) 169.7441 calculate D2E/DX2 analytically ! ! D9 D(1,4,6,8) 0.0003 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,7) 0.0017 calculate D2E/DX2 analytically ! ! D11 D(5,4,6,8) -169.7421 calculate D2E/DX2 analytically ! ! D12 D(4,6,8,9) -33.4768 calculate D2E/DX2 analytically ! ! D13 D(4,6,8,10) 170.2569 calculate D2E/DX2 analytically ! ! D14 D(4,6,8,11) 59.6247 calculate D2E/DX2 analytically ! ! D15 D(7,6,8,9) 156.9633 calculate D2E/DX2 analytically ! ! D16 D(7,6,8,10) 0.6971 calculate D2E/DX2 analytically ! ! D17 D(7,6,8,11) -109.9351 calculate D2E/DX2 analytically ! ! D18 D(6,8,9,12) 122.7361 calculate D2E/DX2 analytically ! ! D19 D(10,8,9,12) -79.3492 calculate D2E/DX2 analytically ! ! D20 D(11,8,9,12) 22.6703 calculate D2E/DX2 analytically ! ! D21 D(6,8,11,12) -175.007 calculate D2E/DX2 analytically ! ! D22 D(6,8,11,13) 70.7883 calculate D2E/DX2 analytically ! ! D23 D(6,8,11,14) -52.0717 calculate D2E/DX2 analytically ! ! D24 D(9,8,11,12) -53.2022 calculate D2E/DX2 analytically ! ! D25 D(9,8,11,13) -167.4068 calculate D2E/DX2 analytically ! ! D26 D(9,8,11,14) 69.7332 calculate D2E/DX2 analytically ! ! D27 D(10,8,11,12) 60.1438 calculate D2E/DX2 analytically ! ! D28 D(10,8,11,13) -54.0608 calculate D2E/DX2 analytically ! ! D29 D(10,8,11,14) -176.9209 calculate D2E/DX2 analytically ! ! D30 D(8,9,12,11) -49.9135 calculate D2E/DX2 analytically ! ! D31 D(8,11,12,9) 22.8477 calculate D2E/DX2 analytically ! ! D32 D(13,11,12,9) 112.7528 calculate D2E/DX2 analytically ! ! D33 D(14,11,12,9) -90.2552 calculate D2E/DX2 analytically ! ! D34 D(8,11,14,15) 102.476 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,16) -102.0123 calculate D2E/DX2 analytically ! ! D36 D(12,11,14,15) -155.5145 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,16) -0.0028 calculate D2E/DX2 analytically ! ! D38 D(13,11,14,15) 0.0046 calculate D2E/DX2 analytically ! ! D39 D(13,11,14,16) 155.5163 calculate D2E/DX2 analytically ! ! D40 D(11,14,16,2) 90.2587 calculate D2E/DX2 analytically ! ! D41 D(15,14,16,2) -112.756 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.320692 0.556176 -0.016278 2 1 0 -0.092276 0.332066 0.962335 3 1 0 0.586050 1.597515 -0.141803 4 6 0 0.890733 -0.421635 -0.805382 5 1 0 1.611298 -0.151141 -1.576743 6 6 0 0.398745 -1.743999 -0.782358 7 1 0 0.758621 -2.443036 -1.536822 8 6 0 -0.662686 -2.086952 0.029734 9 1 0 -0.817729 -1.617624 0.996236 10 1 0 -1.143758 -3.051787 -0.060894 11 6 0 -2.141787 -0.782225 -0.733217 12 1 0 -2.820859 -1.109474 0.044093 13 1 0 -2.191982 -1.368693 -1.642688 14 6 0 -1.660019 0.512622 -0.755720 15 1 0 -1.325167 0.961251 -1.683197 16 1 0 -1.951351 1.227621 0.003461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085565 0.000000 3 H 1.081924 1.811245 0.000000 4 C 1.379763 2.158517 2.147123 0.000000 5 H 2.144997 3.095573 2.483543 1.089669 0.000000 6 C 2.425650 2.755921 3.407508 1.411109 2.153724 7 H 3.391034 3.830275 4.278074 2.153723 2.445697 8 C 2.820510 2.654573 3.894107 2.425657 3.391037 9 H 2.654542 2.080557 3.688204 2.755913 3.830269 10 H 3.894099 3.688234 4.961330 3.407509 4.278069 11 C 2.892944 2.883927 3.667974 3.054736 3.898134 12 H 3.556315 3.219684 4.355385 3.869192 4.815550 13 H 3.558633 3.753331 4.332265 3.331836 3.993961 14 C 2.114684 2.332837 2.568796 2.716916 3.437466 15 H 2.377300 2.985755 2.536430 2.755566 3.141906 16 H 2.369263 2.275438 2.568332 3.384037 4.134065 6 7 8 9 10 6 C 0.000000 7 H 1.089670 0.000000 8 C 1.379763 2.144996 0.000000 9 H 2.158512 3.095572 1.085556 0.000000 10 H 2.147123 2.483543 1.081920 1.811255 0.000000 11 C 2.716934 3.437506 2.114746 2.332816 2.568851 12 H 3.384006 4.134049 2.369257 2.275373 2.568321 13 H 2.755520 3.141891 2.377318 2.985709 2.536465 14 C 3.054760 3.898186 2.892991 2.883878 3.668014 15 H 3.331931 3.994092 3.558729 3.753325 4.332350 16 H 3.869236 4.815615 3.556366 3.219646 4.355420 11 12 13 14 15 11 C 0.000000 12 H 1.082794 0.000000 13 H 1.083330 1.818767 0.000000 14 C 1.381751 2.149057 2.146869 0.000000 15 H 2.146867 3.083590 2.486293 1.083332 0.000000 16 H 2.149055 2.493934 3.083595 1.082798 1.818756 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379371 -1.410307 0.509702 2 1 0 -0.063974 -1.040289 1.480300 3 1 0 -0.265498 -2.480701 0.400851 4 6 0 -1.260110 -0.705767 -0.285074 5 1 0 -1.846175 -1.223164 -1.044157 6 6 0 -1.260366 0.705342 -0.285066 7 1 0 -1.846642 1.222533 -1.044127 8 6 0 -0.379882 1.410203 0.509708 9 1 0 -0.064287 1.040269 1.480265 10 1 0 -0.266369 2.480629 0.400836 11 6 0 1.456354 0.691111 -0.254028 12 1 0 1.983769 1.247314 0.510769 13 1 0 1.292596 1.243333 -1.171545 14 6 0 1.456586 -0.690640 -0.253993 15 1 0 1.293087 -1.242959 -1.171500 16 1 0 1.984231 -1.246620 0.510814 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991815 3.8661885 2.4556452 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 144.0470116067 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\ts_structure_opt.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) = 0.112860180275 A.U. after 2 cycles NFock= 1 Conv=0.70D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.97D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.70D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268433 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850795 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865342 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153913 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862497 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153898 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862498 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268449 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850793 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865340 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280326 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862551 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856143 0.000000 0.000000 0.000000 14 C 0.000000 4.280324 0.000000 0.000000 15 H 0.000000 0.000000 0.856145 0.000000 16 H 0.000000 0.000000 0.000000 0.862552 Mulliken charges: 1 1 C -0.268433 2 H 0.149205 3 H 0.134658 4 C -0.153913 5 H 0.137503 6 C -0.153898 7 H 0.137502 8 C -0.268449 9 H 0.149207 10 H 0.134660 11 C -0.280326 12 H 0.137449 13 H 0.143857 14 C -0.280324 15 H 0.143855 16 H 0.137448 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015429 4 C -0.016409 6 C -0.016396 8 C 0.015418 11 C 0.000979 14 C 0.000979 APT charges: 1 1 C -0.219719 2 H 0.122227 3 H 0.154923 4 C -0.194392 5 H 0.154276 6 C -0.194344 7 H 0.154271 8 C -0.219756 9 H 0.122230 10 H 0.154923 11 C -0.303753 12 H 0.150695 13 H 0.135702 14 C -0.303756 15 H 0.135703 16 H 0.150695 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057430 4 C -0.040115 6 C -0.040074 8 C 0.057397 11 C -0.017356 14 C -0.017358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= 0.0000 Z= 0.1477 Tot= 0.5519 N-N= 1.440470116067D+02 E-N=-2.461439963238D+02 KE=-2.102707517612D+01 Exact polarizability: 62.763 -0.001 67.155 6.714 0.001 33.559 Approx polarizability: 52.480 -0.001 60.149 7.642 0.002 24.971 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 --- -948.7615 -2.3007 -1.0808 -0.1962 -0.0063 2.7125 Low frequencies --- 3.6257 145.0368 200.5304 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5130935 4.9022457 3.6313075 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 -- -948.7615 145.0368 200.5304 Red. masses -- 6.8313 2.0454 4.7273 Frc consts -- 3.6230 0.0253 0.1120 IR Inten -- 15.7294 0.5776 2.1966 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 -0.09 0.07 0.05 0.05 0.24 0.15 -0.10 2 1 -0.25 -0.07 0.17 0.10 0.12 0.02 0.03 0.10 -0.01 3 1 0.10 0.06 -0.07 0.06 0.04 0.14 0.26 0.14 -0.10 4 6 -0.03 0.11 -0.04 0.01 -0.02 0.05 0.12 0.08 -0.06 5 1 -0.10 -0.05 0.13 0.00 -0.08 0.10 0.22 0.04 -0.12 6 6 -0.03 -0.11 -0.04 -0.01 -0.02 -0.05 -0.12 0.08 0.06 7 1 -0.10 0.05 0.13 0.00 -0.08 -0.10 -0.22 0.04 0.12 8 6 0.33 -0.09 -0.09 -0.07 0.05 -0.05 -0.24 0.15 0.10 9 1 -0.25 0.07 0.17 -0.10 0.12 -0.02 -0.03 0.10 0.01 10 1 0.10 -0.06 -0.07 -0.06 0.04 -0.14 -0.26 0.14 0.10 11 6 -0.31 0.14 0.12 0.07 -0.04 0.16 0.02 -0.21 -0.09 12 1 0.19 -0.05 -0.08 0.02 -0.28 0.37 -0.09 -0.09 -0.12 13 1 0.19 -0.05 -0.08 0.20 0.21 0.29 -0.17 -0.30 -0.09 14 6 -0.31 -0.14 0.12 -0.07 -0.04 -0.16 -0.02 -0.21 0.09 15 1 0.19 0.05 -0.08 -0.20 0.21 -0.29 0.17 -0.30 0.09 16 1 0.19 0.05 -0.08 -0.02 -0.28 -0.37 0.09 -0.09 0.12 4 5 6 A A A Frequencies -- 272.3069 355.0672 406.8699 Red. masses -- 2.6565 2.7484 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4118 0.6347 1.2559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.16 0.02 0.22 0.01 0.05 0.01 -0.06 2 1 -0.12 0.22 0.14 0.02 0.47 -0.07 0.28 -0.02 -0.13 3 1 -0.03 0.06 0.35 0.09 0.21 0.26 -0.06 0.00 -0.09 4 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 -0.11 0.03 0.12 5 1 0.33 -0.04 -0.21 -0.19 -0.11 0.10 -0.39 -0.01 0.36 6 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 0.11 0.03 -0.12 7 1 0.33 0.04 -0.21 -0.19 0.11 0.10 0.39 -0.01 -0.36 8 6 -0.03 -0.07 0.16 0.02 -0.22 0.01 -0.05 0.01 0.06 9 1 -0.12 -0.22 0.14 0.02 -0.47 -0.07 -0.29 -0.02 0.13 10 1 -0.03 -0.06 0.35 0.09 -0.21 0.26 0.06 0.00 0.09 11 6 -0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 -0.03 0.02 12 1 -0.03 0.01 -0.13 0.09 0.01 0.01 -0.17 0.03 0.01 13 1 -0.20 0.00 -0.06 0.09 0.01 0.01 -0.18 -0.06 0.01 14 6 -0.10 0.00 -0.07 0.11 0.00 0.00 0.11 -0.03 -0.02 15 1 -0.20 0.00 -0.06 0.09 -0.01 0.01 0.18 -0.06 -0.01 16 1 -0.03 -0.01 -0.13 0.09 -0.01 0.01 0.17 0.03 -0.01 7 8 9 A A A Frequencies -- 467.4347 592.4194 662.0083 Red. masses -- 3.6316 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2807 IR Inten -- 3.5574 3.2335 5.9974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.08 0.03 -0.09 0.07 0.01 0.01 0.01 2 1 -0.01 0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 0.02 3 1 -0.09 0.02 0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 4 6 0.08 0.04 -0.07 0.12 0.13 0.13 0.00 0.00 0.02 5 1 0.25 0.07 -0.22 0.22 0.05 0.08 0.03 0.00 -0.01 6 6 -0.08 0.04 0.07 -0.12 0.13 -0.13 0.00 0.00 0.02 7 1 -0.25 0.07 0.22 -0.22 0.05 -0.08 0.03 0.00 -0.01 8 6 0.09 0.02 -0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 9 1 0.01 0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 0.02 10 1 0.09 0.02 -0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 11 6 -0.27 -0.07 0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 12 1 -0.30 -0.06 0.14 0.00 0.00 0.01 -0.41 -0.08 0.29 13 1 -0.29 -0.05 0.11 0.04 0.01 0.00 0.47 0.08 -0.08 14 6 0.27 -0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 0.29 -0.05 -0.11 -0.04 0.01 0.00 0.47 -0.07 -0.08 16 1 0.30 -0.06 -0.14 0.00 0.00 -0.01 -0.41 0.08 0.29 10 11 12 A A A Frequencies -- 712.9541 796.7929 863.1636 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7728 0.0022 9.0545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 -0.02 0.03 0.03 0.00 0.00 0.00 2 1 0.29 0.16 -0.18 -0.36 -0.14 0.20 0.02 -0.01 -0.01 3 1 -0.32 -0.10 0.31 0.40 0.11 -0.33 0.00 0.00 0.00 4 6 0.05 -0.01 -0.03 -0.07 -0.02 0.03 -0.01 0.00 0.00 5 1 -0.28 -0.02 0.24 0.05 -0.01 -0.06 0.03 0.00 -0.03 6 6 0.05 0.01 -0.03 0.07 -0.02 -0.03 -0.01 0.00 0.00 7 1 -0.28 0.02 0.24 -0.05 -0.01 0.06 0.03 0.00 -0.03 8 6 0.00 0.04 -0.02 0.02 0.03 -0.03 0.00 0.00 0.00 9 1 0.29 -0.16 -0.18 0.36 -0.14 -0.20 0.02 0.01 -0.01 10 1 -0.32 0.10 0.31 -0.40 0.11 0.33 0.00 0.00 0.00 11 6 -0.03 0.00 0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.03 12 1 -0.04 -0.01 0.04 -0.06 -0.02 0.04 0.22 -0.42 0.16 13 1 0.01 0.02 0.02 -0.03 0.02 0.03 -0.04 0.42 0.26 14 6 -0.03 0.00 0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.03 15 1 0.01 -0.02 0.02 0.03 0.02 -0.03 -0.04 -0.42 0.26 16 1 -0.04 0.01 0.04 0.06 -0.02 -0.04 0.22 0.42 0.16 13 14 15 A A A Frequencies -- 897.9625 924.2104 927.0266 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9105 26.7671 0.8794 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 2 1 0.27 0.26 -0.21 -0.27 0.11 0.05 -0.04 0.01 0.02 3 1 0.32 0.02 0.06 0.45 0.03 -0.03 0.01 0.00 0.02 4 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 0.01 0.00 0.01 5 1 0.20 0.06 -0.19 -0.33 -0.02 0.27 0.00 -0.02 0.03 6 6 -0.01 0.04 0.04 0.04 0.02 -0.04 -0.01 0.00 -0.01 7 1 0.20 -0.06 -0.19 -0.34 0.02 0.27 0.00 -0.02 -0.03 8 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 9 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 0.04 0.01 -0.02 10 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 -0.01 0.00 -0.02 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.00 0.05 12 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 0.45 -0.02 -0.25 13 1 -0.24 -0.01 0.07 -0.09 0.02 0.03 -0.46 0.02 0.13 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.01 0.00 -0.05 15 1 -0.24 0.01 0.07 -0.10 -0.02 0.03 0.46 0.02 -0.13 16 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 -0.45 -0.02 0.25 16 17 18 A A A Frequencies -- 954.6986 973.5331 1035.6165 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4574 2.0774 0.7642 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 0.03 -0.03 -0.02 2 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 -0.39 -0.02 0.12 3 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 -0.19 -0.08 0.27 4 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 -0.01 0.02 0.02 5 1 0.10 0.11 -0.17 0.48 0.03 -0.42 -0.03 0.07 0.00 6 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 0.01 0.02 -0.02 7 1 0.10 -0.11 -0.17 -0.48 0.03 0.42 0.03 0.07 0.00 8 6 0.01 0.10 -0.03 -0.02 0.02 0.02 -0.03 -0.03 0.02 9 1 -0.31 -0.23 -0.01 -0.20 0.00 0.07 0.39 -0.02 -0.12 10 1 0.04 0.11 0.42 0.17 -0.01 -0.05 0.19 -0.08 -0.27 11 6 0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 -0.02 12 1 0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 0.05 0.16 13 1 0.21 -0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 0.10 14 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.02 15 1 0.21 0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 -0.10 16 1 0.21 0.02 -0.10 0.00 0.02 0.01 0.28 0.05 -0.16 19 20 21 A A A Frequencies -- 1047.8473 1092.2933 1092.6753 Red. masses -- 1.4826 1.2134 1.3314 Frc consts -- 0.9591 0.8530 0.9366 IR Inten -- 10.1477 111.3732 2.0742 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.04 -0.06 -0.02 0.05 -0.06 -0.03 0.04 2 1 -0.15 0.31 -0.10 0.32 0.05 -0.11 0.33 0.14 -0.15 3 1 0.39 -0.05 0.28 0.25 0.04 -0.15 0.33 0.03 -0.10 4 6 0.01 0.06 0.07 0.00 -0.02 -0.02 0.01 0.02 0.00 5 1 0.04 0.20 -0.06 0.00 -0.06 0.00 0.00 0.08 -0.04 6 6 -0.01 0.06 -0.07 0.00 0.02 -0.02 -0.01 0.02 0.00 7 1 -0.04 0.20 0.06 0.00 0.06 0.00 0.00 0.08 0.04 8 6 -0.01 -0.10 0.04 -0.06 0.02 0.05 0.06 -0.03 -0.04 9 1 0.15 0.31 0.10 0.34 -0.05 -0.12 -0.31 0.13 0.15 10 1 -0.39 -0.05 -0.28 0.26 -0.04 -0.15 -0.31 0.03 0.09 11 6 -0.03 0.00 0.01 -0.05 0.01 0.02 0.09 -0.01 -0.02 12 1 0.13 -0.02 -0.08 0.31 -0.08 -0.16 -0.26 0.09 0.13 13 1 0.20 -0.04 -0.05 0.37 -0.08 -0.11 -0.33 0.01 0.07 14 6 0.03 0.00 -0.01 -0.04 -0.01 0.02 -0.09 -0.01 0.02 15 1 -0.20 -0.04 0.05 0.36 0.08 -0.11 0.35 0.01 -0.07 16 1 -0.13 -0.02 0.08 0.30 0.07 -0.15 0.27 0.09 -0.14 22 23 24 A A A Frequencies -- 1132.4184 1176.4482 1247.8521 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3244 3.2346 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 0.04 -0.02 0.05 0.00 0.05 2 1 -0.07 -0.04 0.04 -0.04 0.17 -0.05 0.12 -0.20 0.10 3 1 -0.03 0.00 0.02 -0.04 0.06 -0.14 0.03 -0.01 0.08 4 6 0.00 0.00 0.00 0.06 0.07 0.04 -0.01 -0.03 -0.02 5 1 -0.01 -0.01 0.01 -0.20 0.60 -0.13 -0.26 0.55 -0.21 6 6 0.00 0.00 0.00 0.06 -0.07 0.04 0.01 -0.03 0.02 7 1 0.01 -0.01 -0.01 -0.20 -0.60 -0.13 0.26 0.55 0.21 8 6 -0.01 0.00 0.00 -0.03 -0.04 -0.02 -0.05 0.00 -0.05 9 1 0.07 -0.04 -0.04 -0.04 -0.17 -0.05 -0.12 -0.20 -0.10 10 1 0.03 0.00 -0.02 -0.04 -0.06 -0.14 -0.03 -0.01 -0.08 11 6 0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.14 0.46 -0.12 0.05 -0.01 -0.03 0.04 0.00 -0.03 13 1 0.03 -0.44 -0.17 0.04 0.00 -0.01 0.01 0.01 0.01 14 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.03 -0.44 0.17 0.04 0.00 -0.01 -0.01 0.01 -0.01 16 1 0.14 0.46 0.12 0.05 0.01 -0.03 -0.04 0.00 0.03 25 26 27 A A A Frequencies -- 1298.0818 1306.1354 1324.1627 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1897 0.3238 23.8862 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 2 1 -0.19 0.42 -0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 3 1 -0.16 0.01 -0.30 0.04 0.00 -0.02 0.01 0.00 0.02 4 6 0.04 0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 5 1 0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 0.01 0.00 6 6 0.04 -0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 7 1 0.18 0.30 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 8 6 -0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 9 1 -0.19 -0.42 -0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 10 1 -0.16 -0.01 -0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 0.03 0.00 -0.02 -0.08 0.43 -0.23 0.07 -0.39 0.28 13 1 0.02 0.01 0.00 0.11 0.44 0.22 -0.15 -0.41 -0.26 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 0.02 -0.01 0.00 0.11 -0.44 0.22 0.15 -0.41 0.26 16 1 0.03 0.00 -0.02 -0.08 -0.43 -0.23 -0.07 -0.39 -0.28 28 29 30 A A A Frequencies -- 1328.2351 1388.7123 1443.9922 Red. masses -- 1.1035 2.1698 3.9008 Frc consts -- 1.1470 2.4654 4.7921 IR Inten -- 9.6731 15.5376 1.3761 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.10 0.07 -0.12 -0.03 -0.08 0.06 2 1 -0.15 0.44 -0.09 0.01 -0.32 0.01 0.25 0.08 -0.09 3 1 -0.26 0.00 -0.42 0.25 0.06 0.41 0.24 -0.02 0.05 4 6 0.02 -0.03 0.03 0.07 0.12 0.06 -0.05 0.21 -0.04 5 1 -0.06 0.17 -0.05 0.15 -0.18 0.18 0.09 -0.03 -0.01 6 6 -0.02 -0.03 -0.03 0.07 -0.12 0.06 -0.05 -0.21 -0.04 7 1 0.06 0.17 0.05 0.15 0.18 0.18 0.09 0.03 -0.01 8 6 -0.03 -0.02 -0.03 -0.10 -0.07 -0.12 -0.03 0.08 0.06 9 1 0.15 0.44 0.09 0.01 0.32 0.01 0.25 -0.08 -0.09 10 1 0.26 0.00 0.42 0.25 -0.06 0.41 0.24 0.02 0.05 11 6 0.00 0.00 0.00 -0.02 -0.04 0.01 0.07 0.26 -0.03 12 1 0.00 0.00 0.01 0.05 0.02 -0.08 -0.14 -0.04 0.31 13 1 0.00 -0.02 -0.01 0.08 0.03 0.02 -0.30 -0.06 -0.12 14 6 0.00 0.00 0.00 -0.02 0.04 0.01 0.07 -0.26 -0.03 15 1 0.00 -0.02 0.01 0.08 -0.03 0.02 -0.30 0.05 -0.12 16 1 0.00 0.00 -0.01 0.05 -0.02 -0.08 -0.14 0.04 0.31 31 32 33 A A A Frequencies -- 1605.9229 1609.7459 2704.6737 Red. masses -- 8.9514 7.0485 1.0872 Frc consts -- 13.6016 10.7613 4.6858 IR Inten -- 1.6004 0.1671 0.7425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.15 -0.13 0.20 -0.18 0.20 0.00 -0.01 -0.01 2 1 -0.11 -0.14 -0.01 0.09 0.16 0.09 0.05 0.05 0.14 3 1 -0.05 0.09 -0.04 -0.02 -0.16 -0.09 -0.01 0.08 0.00 4 6 0.14 -0.35 0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 5 1 -0.01 -0.03 0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 6 6 0.14 0.35 0.12 0.25 0.21 0.23 0.00 0.00 0.00 7 1 -0.01 0.03 0.07 -0.08 -0.37 0.00 0.02 -0.02 0.03 8 6 -0.12 -0.15 -0.13 -0.20 -0.18 -0.20 0.00 -0.01 0.01 9 1 -0.11 0.14 -0.01 -0.09 0.16 -0.09 -0.05 0.05 -0.14 10 1 -0.05 -0.09 -0.04 0.02 -0.16 0.09 0.01 0.08 0.00 11 6 -0.01 0.39 0.01 -0.01 0.01 0.01 -0.02 0.00 -0.05 12 1 0.11 0.00 0.18 0.05 -0.03 -0.02 0.24 0.27 0.33 13 1 -0.08 0.00 -0.19 0.00 -0.02 -0.02 0.06 -0.26 0.39 14 6 -0.01 -0.39 0.01 0.01 0.01 -0.01 0.02 0.00 0.05 15 1 -0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 -0.26 -0.39 16 1 0.11 0.00 0.18 -0.06 -0.03 0.02 -0.24 0.27 -0.33 34 35 36 A A A Frequencies -- 2708.7045 2711.7416 2735.8001 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8808 IR Inten -- 26.4502 10.0091 86.9600 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 2 1 0.18 0.16 0.53 0.16 0.16 0.48 -0.01 -0.01 -0.03 3 1 -0.05 0.36 0.01 -0.05 0.37 0.01 0.01 -0.06 0.00 4 6 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 5 1 -0.09 -0.08 -0.11 -0.11 -0.10 -0.14 0.02 0.02 0.02 6 6 0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 7 1 -0.09 0.08 -0.11 0.11 -0.10 0.14 0.02 -0.02 0.02 8 6 -0.01 0.04 -0.04 0.01 -0.04 0.04 0.00 0.00 0.00 9 1 0.18 -0.16 0.52 -0.17 0.16 -0.49 -0.01 0.01 -0.03 10 1 -0.05 -0.35 0.01 0.05 0.37 -0.01 0.01 0.06 0.00 11 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 12 1 -0.03 -0.04 -0.04 -0.06 -0.07 -0.09 -0.24 -0.29 -0.34 13 1 0.00 0.02 -0.02 -0.01 0.07 -0.10 -0.06 0.27 -0.39 14 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 15 1 0.00 -0.02 -0.02 0.01 0.07 0.10 -0.06 -0.27 -0.39 16 1 -0.03 0.03 -0.04 0.06 -0.07 0.09 -0.24 0.29 -0.34 37 38 39 A A A Frequencies -- 2752.0779 2758.4378 2762.5909 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8783 90.7948 28.2129 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 -0.03 0.02 2 1 0.04 0.03 0.11 0.02 0.04 0.07 -0.10 -0.13 -0.32 3 1 -0.02 0.16 0.01 0.04 -0.28 -0.03 -0.06 0.50 0.05 4 6 -0.03 -0.03 -0.03 0.01 0.01 0.02 0.00 0.00 0.00 5 1 0.37 0.32 0.47 -0.16 -0.14 -0.20 -0.02 -0.01 -0.02 6 6 0.03 -0.03 0.03 0.01 -0.01 0.02 0.00 0.00 0.00 7 1 -0.37 0.32 -0.47 -0.16 0.14 -0.20 0.02 -0.01 0.02 8 6 0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 9 1 -0.04 0.03 -0.11 0.02 -0.04 0.07 0.10 -0.13 0.32 10 1 0.02 0.16 -0.01 0.04 0.28 -0.03 0.06 0.50 -0.05 11 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 12 1 0.01 0.01 0.02 -0.19 -0.20 -0.28 -0.11 -0.12 -0.16 13 1 -0.01 0.02 -0.04 0.07 -0.21 0.36 0.04 -0.13 0.21 14 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.00 15 1 0.01 0.02 0.04 0.07 0.21 0.36 -0.04 -0.13 -0.21 16 1 -0.01 0.01 -0.02 -0.19 0.20 -0.28 0.11 -0.12 0.16 40 41 42 A A A Frequencies -- 2763.7504 2771.6706 2774.1390 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0644 24.7626 140.8685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.01 -0.03 0.02 0.01 -0.01 0.01 2 1 0.07 0.07 0.20 -0.09 -0.12 -0.29 -0.06 -0.07 -0.19 3 1 0.01 -0.10 -0.01 -0.06 0.51 0.05 -0.03 0.26 0.03 4 6 -0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.34 0.29 0.42 0.04 0.03 0.04 -0.04 -0.03 -0.05 6 6 -0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.34 -0.29 0.42 0.04 -0.03 0.04 0.04 -0.03 0.05 8 6 -0.01 0.00 -0.02 0.01 0.03 0.02 -0.01 -0.01 -0.01 9 1 0.07 -0.07 0.20 -0.09 0.12 -0.29 0.06 -0.07 0.19 10 1 0.01 0.10 -0.01 -0.06 -0.51 0.05 0.03 0.26 -0.03 11 6 0.00 0.01 -0.01 0.01 0.02 0.00 -0.01 -0.04 0.00 12 1 -0.07 -0.07 -0.11 -0.12 -0.13 -0.18 0.21 0.22 0.31 13 1 0.03 -0.10 0.17 0.04 -0.12 0.20 -0.07 0.22 -0.37 14 6 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.01 -0.04 0.00 15 1 0.03 0.10 0.16 0.04 0.12 0.20 0.07 0.22 0.37 16 1 -0.07 0.07 -0.11 -0.12 0.13 -0.18 -0.21 0.22 -0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 410.24477 466.80114 734.93565 X 0.99964 -0.00008 0.02685 Y 0.00007 1.00000 0.00000 Z -0.02685 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39918 3.86619 2.45565 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.3 (Joules/Mol) 81.09352 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.68 288.52 391.79 510.86 585.39 (Kelvin) 672.53 852.36 952.48 1025.78 1146.41 1241.90 1291.97 1329.73 1333.78 1373.60 1400.70 1490.02 1507.62 1571.56 1572.11 1629.30 1692.64 1795.38 1867.65 1879.24 1905.17 1911.03 1998.04 2077.58 2310.56 2316.06 3891.42 3897.22 3901.59 3936.20 3959.62 3968.77 3974.75 3976.42 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129087D-45 -45.889117 -105.663596 Total V=0 0.357087D+14 13.552774 31.206415 Vib (Bot) 0.328872D-58 -58.482973 -134.662021 Vib (Bot) 1 0.140002D+01 0.146135 0.336489 Vib (Bot) 2 0.994138D+00 -0.002553 -0.005879 Vib (Bot) 3 0.708882D+00 -0.149426 -0.344066 Vib (Bot) 4 0.517902D+00 -0.285753 -0.657970 Vib (Bot) 5 0.435853D+00 -0.360660 -0.830449 Vib (Bot) 6 0.361630D+00 -0.441736 -1.017135 Vib (Bot) 7 0.254014D+00 -0.595143 -1.370366 Vib (V=0) 0.909741D+01 0.958918 2.207990 Vib (V=0) 1 0.198663D+01 0.298117 0.686439 Vib (V=0) 2 0.161279D+01 0.207579 0.477968 Vib (V=0) 3 0.136748D+01 0.135920 0.312966 Vib (V=0) 4 0.121988D+01 0.086316 0.198750 Vib (V=0) 5 0.116330D+01 0.065692 0.151262 Vib (V=0) 6 0.111707D+01 0.048081 0.110710 Vib (V=0) 7 0.106082D+01 0.025643 0.059046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134295D+06 5.128059 11.807791 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003858 0.000006513 0.000008739 2 1 -0.000001451 0.000000252 -0.000003252 3 1 -0.000000483 -0.000000001 -0.000000393 4 6 -0.000002314 -0.000010011 -0.000006816 5 1 0.000001162 -0.000000335 0.000000546 6 6 0.000004307 0.000005762 -0.000005317 7 1 0.000000551 -0.000000279 0.000000171 8 6 -0.000004417 0.000002235 0.000001478 9 1 -0.000000614 -0.000000669 0.000001287 10 1 0.000000183 -0.000000863 0.000001152 11 6 0.000001394 -0.000012492 0.000001348 12 1 -0.000001659 0.000000323 0.000000937 13 1 -0.000000542 -0.000000285 -0.000000727 14 6 0.000005295 0.000011240 -0.000000053 15 1 0.000001893 -0.000000590 -0.000000527 16 1 0.000000553 -0.000000799 0.000001428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012492 RMS 0.000003922 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011046 RMS 0.000002086 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 --- -0.17474 0.00236 0.00767 0.00894 0.01092 Eigenvalues --- 0.01229 0.01783 0.02190 0.02263 0.02449 Eigenvalues --- 0.02630 0.03019 0.03211 0.03444 0.03678 Eigenvalues --- 0.04128 0.04539 0.05435 0.05925 0.06788 Eigenvalues --- 0.08062 0.08755 0.09657 0.10545 0.11023 Eigenvalues --- 0.11405 0.12339 0.14115 0.22592 0.24629 Eigenvalues --- 0.24993 0.26236 0.26856 0.26978 0.27339 Eigenvalues --- 0.27525 0.27824 0.28242 0.43441 0.57465 Eigenvalues --- 0.59126 0.66592 Eigenvectors required to have negative eigenvalues: R11 A4 D2 R4 R15 1 -0.50133 -0.31263 -0.25227 -0.23161 0.20599 D39 R6 R3 D35 D4 1 -0.19416 -0.19407 0.18497 -0.18341 0.17480 Angle between quadratic step and forces= 77.27 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R2 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R3 2.60737 0.00001 0.00000 0.00001 0.00001 2.60738 R4 4.29995 0.00000 0.00000 -0.00009 -0.00009 4.29987 R5 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R6 2.66661 0.00000 0.00000 0.00000 0.00000 2.66661 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.60737 0.00000 0.00000 0.00001 0.00001 2.60738 R9 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 R10 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R11 3.99629 0.00000 0.00000 -0.00003 -0.00003 3.99626 R12 4.29983 0.00000 0.00000 0.00004 0.00004 4.29987 R13 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R14 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R15 2.61113 0.00001 0.00000 0.00001 0.00001 2.61114 R16 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R17 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 1.97860 0.00000 0.00000 0.00002 0.00002 1.97862 A2 2.12519 0.00000 0.00000 0.00001 0.00001 2.12521 A3 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A4 1.41990 0.00000 0.00000 0.00005 0.00005 1.41994 A5 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A6 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A7 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A8 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 A9 2.10685 0.00000 0.00000 0.00000 0.00000 2.10684 A10 2.09685 0.00000 0.00000 0.00000 0.00000 2.09686 A11 2.12520 0.00000 0.00000 0.00001 0.00001 2.12521 A12 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A13 1.74402 0.00000 0.00000 -0.00001 -0.00001 1.74401 A14 1.97863 0.00000 0.00000 -0.00002 -0.00002 1.97862 A15 1.52536 0.00000 0.00000 0.00001 0.00001 1.52537 A16 1.78133 0.00000 0.00000 0.00001 0.00001 1.78134 A17 1.41995 0.00000 0.00000 -0.00001 -0.00001 1.41994 A18 1.56398 0.00000 0.00000 0.00003 0.00003 1.56401 A19 1.57208 0.00000 0.00000 0.00000 0.00000 1.57209 A20 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A21 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 A22 2.11014 0.00000 0.00000 -0.00001 -0.00001 2.11013 A23 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A24 1.38552 0.00000 0.00000 -0.00002 -0.00002 1.38550 A25 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A26 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A27 1.99322 0.00000 0.00000 0.00003 0.00003 1.99325 A28 1.38548 0.00000 0.00000 0.00002 0.00002 1.38550 D1 1.38495 0.00000 0.00000 -0.00002 -0.00002 1.38493 D2 -2.14222 0.00000 0.00000 0.00008 0.00008 -2.14214 D3 -2.73947 0.00000 0.00000 -0.00006 -0.00006 -2.73953 D4 0.58436 0.00000 0.00000 -0.00011 -0.00011 0.58425 D5 -0.01224 0.00000 0.00000 0.00005 0.00005 -0.01219 D6 -2.97159 0.00000 0.00000 0.00000 0.00000 -2.97159 D7 0.87108 0.00000 0.00000 0.00005 0.00005 0.87113 D8 2.96259 0.00000 0.00000 0.00002 0.00002 2.96261 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D10 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 -2.96256 0.00000 0.00000 -0.00006 -0.00006 -2.96261 D12 -0.58428 0.00000 0.00000 0.00003 0.00003 -0.58425 D13 2.97154 0.00000 0.00000 0.00005 0.00005 2.97159 D14 1.04065 0.00000 0.00000 0.00004 0.00004 1.04069 D15 2.73953 0.00000 0.00000 0.00000 0.00000 2.73953 D16 0.01217 0.00000 0.00000 0.00002 0.00002 0.01219 D17 -1.91873 0.00000 0.00000 0.00002 0.00002 -1.91871 D18 2.14215 0.00000 0.00000 -0.00001 -0.00001 2.14214 D19 -1.38490 0.00000 0.00000 -0.00003 -0.00003 -1.38493 D20 0.39567 0.00000 0.00000 -0.00001 -0.00001 0.39566 D21 -3.05445 0.00000 0.00000 0.00000 0.00000 -3.05445 D22 1.23549 0.00000 0.00000 0.00000 0.00000 1.23549 D23 -0.90882 0.00000 0.00000 0.00000 0.00000 -0.90882 D24 -0.92855 0.00000 0.00000 0.00002 0.00002 -0.92854 D25 -2.92180 0.00000 0.00000 0.00001 0.00001 -2.92179 D26 1.21707 0.00000 0.00000 0.00001 0.00001 1.21709 D27 1.04971 0.00000 0.00000 0.00000 0.00000 1.04971 D28 -0.94354 0.00000 0.00000 0.00000 0.00000 -0.94354 D29 -3.08785 0.00000 0.00000 0.00000 0.00000 -3.08785 D30 -0.87116 0.00000 0.00000 0.00003 0.00003 -0.87113 D31 0.39877 0.00000 0.00000 -0.00001 -0.00001 0.39876 D32 1.96791 0.00000 0.00000 0.00001 0.00001 1.96792 D33 -1.57525 0.00000 0.00000 -0.00002 -0.00002 -1.57527 D34 1.78854 0.00000 0.00000 -0.00007 -0.00007 1.78847 D35 -1.78045 0.00000 0.00000 0.00002 0.00002 -1.78043 D36 -2.71424 0.00000 0.00000 -0.00005 -0.00005 -2.71429 D37 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D38 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D39 2.71427 0.00000 0.00000 0.00002 0.00002 2.71429 D40 1.57531 0.00000 0.00000 -0.00004 -0.00004 1.57527 D41 -1.96796 0.00000 0.00000 0.00004 0.00004 -1.96792 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000087 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-5.948895D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(2,16) 2.2754 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,11) 2.1147 -DE/DX = 0.0 ! ! R12 R(9,12) 2.2754 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R15 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3655 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7646 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9583 -DE/DX = 0.0 ! ! A4 A(1,2,16) 81.3541 -DE/DX = 0.0 ! ! A5 A(1,4,5) 120.141 -DE/DX = 0.0 ! ! A6 A(1,4,6) 120.7129 -DE/DX = 0.0 ! ! A7 A(5,4,6) 118.3415 -DE/DX = 0.0 ! ! A8 A(4,6,7) 118.3414 -DE/DX = 0.0 ! ! A9 A(4,6,8) 120.7134 -DE/DX = 0.0 ! ! A10 A(7,6,8) 120.1408 -DE/DX = 0.0 ! ! A11 A(6,8,9) 121.7648 -DE/DX = 0.0 ! ! A12 A(6,8,10) 120.9586 -DE/DX = 0.0 ! ! A13 A(6,8,11) 99.925 -DE/DX = 0.0 ! ! A14 A(9,8,10) 113.3673 -DE/DX = 0.0 ! ! A15 A(9,8,11) 87.3966 -DE/DX = 0.0 ! ! A16 A(10,8,11) 102.0627 -DE/DX = 0.0 ! ! A17 A(8,9,12) 81.3571 -DE/DX = 0.0 ! ! A18 A(8,11,12) 89.6095 -DE/DX = 0.0 ! ! A19 A(8,11,13) 90.0736 -DE/DX = 0.0 ! ! A20 A(8,11,14) 109.8875 -DE/DX = 0.0 ! ! A21 A(12,11,13) 114.2046 -DE/DX = 0.0 ! ! A22 A(12,11,14) 120.9022 -DE/DX = 0.0 ! ! A23 A(13,11,14) 120.65 -DE/DX = 0.0 ! ! A24 A(9,12,11) 79.3845 -DE/DX = 0.0 ! ! A25 A(11,14,15) 120.6497 -DE/DX = 0.0 ! ! A26 A(11,14,16) 120.9016 -DE/DX = 0.0 ! ! A27 A(15,14,16) 114.2029 -DE/DX = 0.0 ! ! A28 A(2,16,14) 79.3824 -DE/DX = 0.0 ! ! D1 D(3,1,2,16) 79.3518 -DE/DX = 0.0 ! ! D2 D(4,1,2,16) -122.74 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -156.9602 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) 33.4814 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -0.7013 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -170.2597 -DE/DX = 0.0 ! ! D7 D(1,2,16,14) 49.9092 -DE/DX = 0.0 ! ! D8 D(1,4,6,7) 169.7441 -DE/DX = 0.0 ! ! D9 D(1,4,6,8) 0.0003 -DE/DX = 0.0 ! ! D10 D(5,4,6,7) 0.0017 -DE/DX = 0.0 ! ! D11 D(5,4,6,8) -169.7421 -DE/DX = 0.0 ! ! D12 D(4,6,8,9) -33.4768 -DE/DX = 0.0 ! ! D13 D(4,6,8,10) 170.2569 -DE/DX = 0.0 ! ! D14 D(4,6,8,11) 59.6247 -DE/DX = 0.0 ! ! D15 D(7,6,8,9) 156.9633 -DE/DX = 0.0 ! ! D16 D(7,6,8,10) 0.6971 -DE/DX = 0.0 ! ! D17 D(7,6,8,11) -109.9351 -DE/DX = 0.0 ! ! D18 D(6,8,9,12) 122.7361 -DE/DX = 0.0 ! ! D19 D(10,8,9,12) -79.3492 -DE/DX = 0.0 ! ! D20 D(11,8,9,12) 22.6703 -DE/DX = 0.0 ! ! D21 D(6,8,11,12) -175.007 -DE/DX = 0.0 ! ! D22 D(6,8,11,13) 70.7883 -DE/DX = 0.0 ! ! D23 D(6,8,11,14) -52.0717 -DE/DX = 0.0 ! ! D24 D(9,8,11,12) -53.2022 -DE/DX = 0.0 ! ! D25 D(9,8,11,13) -167.4068 -DE/DX = 0.0 ! ! D26 D(9,8,11,14) 69.7332 -DE/DX = 0.0 ! ! D27 D(10,8,11,12) 60.1438 -DE/DX = 0.0 ! ! D28 D(10,8,11,13) -54.0608 -DE/DX = 0.0 ! ! D29 D(10,8,11,14) -176.9209 -DE/DX = 0.0 ! ! D30 D(8,9,12,11) -49.9135 -DE/DX = 0.0 ! ! D31 D(8,11,12,9) 22.8477 -DE/DX = 0.0 ! ! D32 D(13,11,12,9) 112.7528 -DE/DX = 0.0 ! ! D33 D(14,11,12,9) -90.2552 -DE/DX = 0.0 ! ! D34 D(8,11,14,15) 102.476 -DE/DX = 0.0 ! ! D35 D(8,11,14,16) -102.0123 -DE/DX = 0.0 ! ! D36 D(12,11,14,15) -155.5145 -DE/DX = 0.0 ! ! D37 D(12,11,14,16) -0.0028 -DE/DX = 0.0 ! ! D38 D(13,11,14,15) 0.0046 -DE/DX = 0.0 ! ! D39 D(13,11,14,16) 155.5163 -DE/DX = 0.0 ! ! D40 D(11,14,16,2) 90.2587 -DE/DX = 0.0 ! ! 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THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 16 16:03:52 2017.