Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12180. 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 21-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 1 -Reaction of Butadiene with Ethylene\TS opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.07159 0.95595 -0.28005 C -1.40017 -0.401 -0.29081 H -2.10297 -0.76794 -1.03876 C -0.70388 -1.30762 0.50113 H -0.83027 -2.37179 0.36523 H -0.33681 -1.03523 1.48384 H -1.52893 1.618 -1.014 C -0.0226 1.42616 0.51338 H 0.31522 2.45024 0.41254 H 0.14791 1.01574 1.50502 C 1.56032 0.38643 -0.246 H 2.23858 0.78989 0.49803 H 1.55389 0.94128 -1.17831 C 1.27807 -0.98125 -0.25682 H 1.01663 -1.47849 -1.18105 H 1.6858 -1.63371 0.50251 Add virtual bond connecting atoms C11 and C8 Dist= 3.86D+00. Add virtual bond connecting atoms C14 and C4 Dist= 4.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0891 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3968 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.09 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.3907 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0802 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0838 calculate D2E/DX2 analytically ! ! R8 R(4,14) 2.1469 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0831 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0867 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.0404 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0846 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0849 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3965 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0816 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.081 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.1291 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.5502 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 119.5723 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.962 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 120.7559 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 119.6132 calculate D2E/DX2 analytically ! ! A7 A(2,4,5) 120.798 calculate D2E/DX2 analytically ! ! A8 A(2,4,6) 121.4714 calculate D2E/DX2 analytically ! ! A9 A(2,4,14) 99.3267 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 113.6588 calculate D2E/DX2 analytically ! ! A11 A(5,4,14) 102.3189 calculate D2E/DX2 analytically ! ! A12 A(6,4,14) 88.2376 calculate D2E/DX2 analytically ! ! A13 A(1,8,9) 119.9777 calculate D2E/DX2 analytically ! ! A14 A(1,8,10) 120.6005 calculate D2E/DX2 analytically ! ! A15 A(1,8,11) 101.5173 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.1499 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 101.841 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 91.458 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 92.3085 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 93.1309 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 110.1898 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 113.7623 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 119.7355 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 119.537 calculate D2E/DX2 analytically ! ! A25 A(4,14,11) 109.434 calculate D2E/DX2 analytically ! ! A26 A(4,14,15) 90.4953 calculate D2E/DX2 analytically ! ! A27 A(4,14,16) 90.484 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.3784 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.6261 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.4528 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 0.3902 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,4) 170.9811 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -169.6588 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,4) 0.9321 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) 171.4401 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) -38.283 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,11) 60.3832 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,9) 1.4349 calculate D2E/DX2 analytically ! ! D9 D(7,1,8,10) 151.7118 calculate D2E/DX2 analytically ! ! D10 D(7,1,8,11) -109.6219 calculate D2E/DX2 analytically ! ! D11 D(1,2,4,5) -168.7977 calculate D2E/DX2 analytically ! ! D12 D(1,2,4,6) 35.3342 calculate D2E/DX2 analytically ! ! D13 D(1,2,4,14) -58.3346 calculate D2E/DX2 analytically ! ! D14 D(3,2,4,5) 1.7325 calculate D2E/DX2 analytically ! ! D15 D(3,2,4,6) -154.1356 calculate D2E/DX2 analytically ! ! D16 D(3,2,4,14) 112.1956 calculate D2E/DX2 analytically ! ! D17 D(2,4,14,11) 50.9082 calculate D2E/DX2 analytically ! ! D18 D(2,4,14,15) -71.73 calculate D2E/DX2 analytically ! ! D19 D(2,4,14,16) 173.8107 calculate D2E/DX2 analytically ! ! D20 D(5,4,14,11) 175.4471 calculate D2E/DX2 analytically ! ! D21 D(5,4,14,15) 52.8089 calculate D2E/DX2 analytically ! ! D22 D(5,4,14,16) -61.6504 calculate D2E/DX2 analytically ! ! D23 D(6,4,14,11) -70.7105 calculate D2E/DX2 analytically ! ! D24 D(6,4,14,15) 166.6512 calculate D2E/DX2 analytically ! ! D25 D(6,4,14,16) 52.192 calculate D2E/DX2 analytically ! ! D26 D(1,8,11,12) -175.8349 calculate D2E/DX2 analytically ! ! D27 D(1,8,11,13) 70.2064 calculate D2E/DX2 analytically ! ! D28 D(1,8,11,14) -52.8975 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) 59.8504 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -54.1084 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) -177.2123 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) -54.1757 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) -168.1344 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) 68.7617 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,4) 1.0291 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) 103.5883 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) -101.6379 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,4) 106.068 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -151.3728 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 3.401 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,4) -104.9477 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -2.3885 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 152.3853 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071588 0.955946 -0.280052 2 6 0 -1.400170 -0.400997 -0.290811 3 1 0 -2.102966 -0.767942 -1.038761 4 6 0 -0.703881 -1.307619 0.501133 5 1 0 -0.830269 -2.371790 0.365227 6 1 0 -0.336814 -1.035230 1.483842 7 1 0 -1.528928 1.618003 -1.013997 8 6 0 -0.022595 1.426161 0.513379 9 1 0 0.315220 2.450240 0.412542 10 1 0 0.147905 1.015740 1.505020 11 6 0 1.560320 0.386426 -0.246002 12 1 0 2.238584 0.789886 0.498025 13 1 0 1.553893 0.941276 -1.178312 14 6 0 1.278072 -0.981249 -0.256822 15 1 0 1.016630 -1.478485 -1.181049 16 1 0 1.685795 -1.633710 0.502512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396201 0.000000 3 H 2.147363 1.089954 0.000000 4 C 2.422640 1.390668 2.149410 0.000000 5 H 3.398301 2.153880 2.482593 1.080233 0.000000 6 H 2.759710 2.163879 3.090997 1.083813 1.811406 7 H 1.089107 2.148473 2.454153 3.396408 4.278882 8 C 1.396790 2.425477 3.398701 2.817420 3.885707 9 H 2.153099 3.401003 4.279089 3.894601 4.956446 10 H 2.162688 2.762008 3.836504 2.670454 3.705578 11 C 2.693038 3.063747 3.921823 2.924826 3.700847 12 H 3.404441 3.909091 4.861851 3.613535 4.408139 13 H 2.774930 3.363903 4.039000 3.602167 4.363845 14 C 3.045352 2.740589 3.476830 2.146893 2.601087 15 H 3.331502 2.791850 3.202655 2.412279 2.569046 16 H 3.862886 3.416449 4.180883 2.411823 2.625678 6 7 8 9 10 6 H 0.000000 7 H 3.834055 0.000000 8 C 2.664391 2.153769 0.000000 9 H 3.704232 2.475584 1.083063 0.000000 10 H 2.107577 3.085439 1.086677 1.810882 0.000000 11 C 2.934720 3.413217 2.040424 2.498656 2.336029 12 H 3.306896 4.143203 2.349045 2.542324 2.331520 13 H 3.816859 3.160497 2.362678 2.518353 3.030283 14 C 2.375012 3.899830 2.842634 3.626327 2.892979 15 H 3.021577 4.011983 3.519665 4.297254 3.767069 16 H 2.326399 4.817456 3.504501 4.308737 3.223308 11 12 13 14 15 11 C 0.000000 12 H 1.084619 0.000000 13 H 1.084943 1.817093 0.000000 14 C 1.396537 2.151580 2.149726 0.000000 15 H 2.155877 3.075381 2.478690 1.081569 0.000000 16 H 2.158001 2.485843 3.077843 1.080986 1.818311 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071588 0.955946 -0.280052 2 6 0 -1.400170 -0.400997 -0.290811 3 1 0 -2.102966 -0.767943 -1.038761 4 6 0 -0.703880 -1.307619 0.501133 5 1 0 -0.830268 -2.371790 0.365227 6 1 0 -0.336814 -1.035230 1.483842 7 1 0 -1.528929 1.618003 -1.013997 8 6 0 -0.022595 1.426161 0.513379 9 1 0 0.315219 2.450240 0.412542 10 1 0 0.147905 1.015740 1.505020 11 6 0 1.560320 0.386427 -0.246002 12 1 0 2.238584 0.789887 0.498025 13 1 0 1.553893 0.941277 -1.178312 14 6 0 1.278072 -0.981248 -0.256822 15 1 0 1.016631 -1.478485 -1.181049 16 1 0 1.685796 -1.633709 0.502512 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4184306 3.8535371 2.4549662 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 143.9356137056 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) = 0.112437952668 A.U. after 16 cycles NFock= 15 Conv=0.20D-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=1.69D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.44D-03 Max=3.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.39D-04 Max=7.19D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.51D-04 Max=1.38D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.14D-05 Max=1.39D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.94D-06 Max=1.57D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.65D-07 Max=6.39D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 47 RMS=1.63D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=2.69D-08 Max=1.88D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.85D-09 Max=2.64D-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 -- -1.05455 -0.95102 -0.92161 -0.80664 -0.75133 Alpha occ. eigenvalues -- -0.65548 -0.61775 -0.58724 -0.52774 -0.51134 Alpha occ. eigenvalues -- -0.49897 -0.46516 -0.46053 -0.44019 -0.42973 Alpha occ. eigenvalues -- -0.33184 -0.31841 Alpha virt. eigenvalues -- 0.01575 0.03147 0.09976 0.18786 0.19174 Alpha virt. eigenvalues -- 0.20578 0.21015 0.21636 0.21709 0.22621 Alpha virt. eigenvalues -- 0.22969 0.23427 0.23935 0.24006 0.24341 Alpha virt. eigenvalues -- 0.24383 0.24931 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166690 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.147086 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.863034 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.275129 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865745 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851851 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861792 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.255255 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867731 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853292 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.272242 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863415 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 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 0.857742 0.000000 0.000000 0.000000 14 C 0.000000 4.277899 0.000000 0.000000 15 H 0.000000 0.000000 0.857259 0.000000 16 H 0.000000 0.000000 0.000000 0.863839 Mulliken charges: 1 1 C -0.166690 2 C -0.147086 3 H 0.136966 4 C -0.275129 5 H 0.134255 6 H 0.148149 7 H 0.138208 8 C -0.255255 9 H 0.132269 10 H 0.146708 11 C -0.272242 12 H 0.136585 13 H 0.142258 14 C -0.277899 15 H 0.142741 16 H 0.136161 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028482 2 C -0.010120 4 C 0.007275 8 C 0.023723 11 C 0.006601 14 C 0.001003 APT charges: 1 1 C -0.166690 2 C -0.147086 3 H 0.136966 4 C -0.275129 5 H 0.134255 6 H 0.148149 7 H 0.138208 8 C -0.255255 9 H 0.132269 10 H 0.146708 11 C -0.272242 12 H 0.136585 13 H 0.142258 14 C -0.277899 15 H 0.142741 16 H 0.136161 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.028482 2 C -0.010120 4 C 0.007275 8 C 0.023723 11 C 0.006601 14 C 0.001003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5942 Y= -0.0663 Z= 0.1384 Tot= 0.6137 N-N= 1.439356137056D+02 E-N=-2.459704383154D+02 KE=-2.101686823334D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.055 0.554 60.220 4.413 -1.452 24.685 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 -0.000034632 0.000011289 0.000009887 2 6 0.000086374 -0.000012589 0.000101883 3 1 -0.000027017 -0.000007116 -0.000037016 4 6 0.014445933 0.002475303 -0.005604079 5 1 0.000004151 -0.000016150 0.000017203 6 1 0.000002247 -0.000025280 -0.000002030 7 1 0.000021143 -0.000026076 -0.000001126 8 6 0.010768939 -0.007045941 -0.005210976 9 1 -0.000017863 -0.000005182 0.000027131 10 1 0.000032800 -0.000061317 -0.000026563 11 6 -0.010842427 0.007110416 0.005239995 12 1 -0.000012836 -0.000008184 -0.000001280 13 1 0.000052776 -0.000057018 -0.000062205 14 6 -0.014468369 -0.002325769 0.005586842 15 1 -0.000014462 -0.000004707 -0.000008956 16 1 0.000003242 -0.000001681 -0.000028708 ------------------------------------------------------------------- Cartesian Forces: Max 0.014468369 RMS 0.004283103 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015362030 RMS 0.002207507 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.12897 0.00151 0.00451 0.00955 0.01058 Eigenvalues --- 0.01688 0.01860 0.02305 0.02789 0.02892 Eigenvalues --- 0.03011 0.03138 0.03431 0.04103 0.04193 Eigenvalues --- 0.04369 0.04725 0.04950 0.05204 0.06065 Eigenvalues --- 0.06319 0.06416 0.07434 0.09449 0.10763 Eigenvalues --- 0.11014 0.13009 0.13350 0.25767 0.25879 Eigenvalues --- 0.25913 0.26049 0.26608 0.27165 0.27219 Eigenvalues --- 0.27531 0.27904 0.28114 0.40183 0.52814 Eigenvalues --- 0.53543 0.63587 Eigenvectors required to have negative eigenvalues: R11 R8 R14 R3 R1 1 -0.60194 -0.58427 0.18464 0.16200 -0.15995 R5 D39 D43 D6 D12 1 0.15362 0.14691 -0.14389 -0.12940 0.12525 RFO step: Lambda0=2.340167221D-03 Lambda=-1.67463282D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02687362 RMS(Int)= 0.00093666 Iteration 2 RMS(Cart)= 0.00080303 RMS(Int)= 0.00065921 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00065921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63844 -0.00065 0.00000 0.02600 0.02629 2.66473 R2 2.05811 -0.00002 0.00000 0.00133 0.00133 2.05945 R3 2.63955 -0.00038 0.00000 -0.03418 -0.03413 2.60542 R4 2.05971 0.00005 0.00000 -0.00071 -0.00071 2.05901 R5 2.62798 -0.00035 0.00000 -0.01899 -0.01874 2.60925 R6 2.04135 0.00001 0.00000 0.00387 0.00387 2.04522 R7 2.04811 -0.00001 0.00000 0.00388 0.00388 2.05199 R8 4.05704 -0.01536 0.00000 -0.09297 -0.09296 3.96408 R9 2.04669 -0.00001 0.00000 -0.00310 -0.00310 2.04359 R10 2.05352 0.00000 0.00000 -0.00303 -0.00303 2.05050 R11 3.85584 -0.01383 0.00000 0.15295 0.15274 4.00858 R12 2.04963 -0.00001 0.00000 -0.00453 -0.00453 2.04510 R13 2.05025 0.00002 0.00000 -0.00411 -0.00411 2.04613 R14 2.63907 0.00056 0.00000 -0.02842 -0.02871 2.61036 R15 2.04387 0.00001 0.00000 0.00401 0.00401 2.04788 R16 2.04277 -0.00002 0.00000 0.00423 0.00423 2.04700 A1 2.07920 0.00023 0.00000 -0.01334 -0.01339 2.06581 A2 2.10400 -0.00059 0.00000 0.00168 0.00179 2.10578 A3 2.08693 0.00032 0.00000 0.01024 0.01016 2.09709 A4 2.07628 0.00018 0.00000 -0.00968 -0.00986 2.06642 A5 2.10759 -0.00045 0.00000 -0.00173 -0.00144 2.10615 A6 2.08764 0.00022 0.00000 0.00888 0.00865 2.09630 A7 2.10832 -0.00017 0.00000 0.00040 0.00042 2.10874 A8 2.12008 0.00020 0.00000 0.00392 0.00388 2.12396 A9 1.73358 -0.00013 0.00000 0.01662 0.01689 1.75046 A10 1.98372 -0.00001 0.00000 -0.00606 -0.00609 1.97763 A11 1.78580 0.00026 0.00000 -0.00595 -0.00619 1.77961 A12 1.54004 -0.00016 0.00000 -0.00779 -0.00783 1.53220 A13 2.09401 -0.00013 0.00000 0.01995 0.01890 2.11291 A14 2.10488 0.00021 0.00000 0.02357 0.02031 2.12519 A15 1.77181 -0.00037 0.00000 -0.03198 -0.03163 1.74018 A16 1.97484 -0.00001 0.00000 0.00653 0.00483 1.97966 A17 1.77746 0.00048 0.00000 -0.00057 -0.00020 1.77726 A18 1.59624 -0.00022 0.00000 -0.07064 -0.07009 1.52616 A19 1.61109 -0.00026 0.00000 -0.05038 -0.04968 1.56140 A20 1.62544 -0.00022 0.00000 -0.05258 -0.05185 1.57359 A21 1.92318 0.00065 0.00000 -0.00779 -0.00795 1.91522 A22 1.98553 0.00006 0.00000 0.00989 0.00662 1.99214 A23 2.08978 -0.00024 0.00000 0.02353 0.02197 2.11175 A24 2.08631 0.00007 0.00000 0.02218 0.02038 2.10669 A25 1.90998 0.00096 0.00000 0.01145 0.01100 1.92098 A26 1.57944 -0.00041 0.00000 -0.00411 -0.00399 1.57545 A27 1.57924 -0.00039 0.00000 -0.01038 -0.01018 1.56906 A28 2.10100 0.00011 0.00000 0.00352 0.00350 2.10450 A29 2.10532 -0.00024 0.00000 0.00235 0.00247 2.10779 A30 1.99758 0.00004 0.00000 -0.00546 -0.00551 1.99206 D1 0.00681 -0.00007 0.00000 -0.00939 -0.00943 -0.00262 D2 2.98418 -0.00035 0.00000 -0.02623 -0.02606 2.95813 D3 -2.96110 0.00021 0.00000 -0.00104 -0.00123 -2.96233 D4 0.01627 -0.00007 0.00000 -0.01789 -0.01786 -0.00159 D5 2.99219 -0.00036 0.00000 -0.03118 -0.03152 2.96067 D6 -0.66817 -0.00020 0.00000 0.08084 0.08149 -0.58668 D7 1.05389 -0.00064 0.00000 -0.01700 -0.01709 1.03679 D8 0.02504 -0.00007 0.00000 -0.02046 -0.02083 0.00422 D9 2.64787 0.00009 0.00000 0.09156 0.09218 2.74005 D10 -1.91326 -0.00035 0.00000 -0.00628 -0.00640 -1.91967 D11 -2.94608 0.00029 0.00000 -0.02904 -0.02917 -2.97525 D12 0.61670 0.00023 0.00000 -0.02270 -0.02271 0.59399 D13 -1.01813 0.00045 0.00000 -0.02461 -0.02479 -1.04292 D14 0.03024 0.00000 0.00000 -0.04773 -0.04782 -0.01759 D15 -2.69017 -0.00006 0.00000 -0.04140 -0.04136 -2.73154 D16 1.95818 0.00017 0.00000 -0.04330 -0.04344 1.91474 D17 0.88852 0.00036 0.00000 0.01477 0.01468 0.90319 D18 -1.25193 0.00019 0.00000 0.00999 0.00995 -1.24197 D19 3.03357 0.00016 0.00000 0.01564 0.01558 3.04915 D20 3.06213 0.00022 0.00000 0.01941 0.01934 3.08147 D21 0.92169 0.00005 0.00000 0.01463 0.01462 0.93631 D22 -1.07600 0.00002 0.00000 0.02028 0.02025 -1.05575 D23 -1.23413 0.00019 0.00000 0.01107 0.01104 -1.22309 D24 2.90861 0.00002 0.00000 0.00629 0.00632 2.91493 D25 0.91092 -0.00001 0.00000 0.01194 0.01195 0.92287 D26 -3.06890 -0.00013 0.00000 0.00867 0.00850 -3.06040 D27 1.22533 -0.00016 0.00000 0.00626 0.00532 1.23065 D28 -0.92324 -0.00033 0.00000 0.00901 0.00852 -0.91472 D29 1.04459 -0.00003 0.00000 -0.00036 0.00015 1.04474 D30 -0.94437 -0.00006 0.00000 -0.00277 -0.00303 -0.94740 D31 -3.09294 -0.00023 0.00000 -0.00002 0.00017 -3.09277 D32 -0.94554 -0.00003 0.00000 0.01001 0.01097 -0.93458 D33 -2.93450 -0.00006 0.00000 0.00760 0.00779 -2.92671 D34 1.20012 -0.00023 0.00000 0.01035 0.01099 1.21111 D35 0.01796 0.00002 0.00000 -0.01117 -0.01112 0.00684 D36 1.80796 0.00021 0.00000 -0.00684 -0.00689 1.80107 D37 -1.77392 -0.00003 0.00000 -0.00708 -0.00704 -1.78095 D38 1.85124 0.00000 0.00000 -0.06794 -0.06831 1.78292 D39 -2.64195 0.00019 0.00000 -0.06361 -0.06407 -2.70603 D40 0.05936 -0.00004 0.00000 -0.06385 -0.06422 -0.00487 D41 -1.83168 -0.00019 0.00000 0.04904 0.04951 -1.78218 D42 -0.04169 0.00000 0.00000 0.05336 0.05374 0.01206 D43 2.65963 -0.00024 0.00000 0.05312 0.05359 2.71322 Item Value Threshold Converged? Maximum Force 0.015362 0.000450 NO RMS Force 0.002208 0.000300 NO Maximum Displacement 0.085957 0.001800 NO RMS Displacement 0.027165 0.001200 NO Predicted change in Energy= 2.858799D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073541 0.974049 -0.272442 2 6 0 -1.381509 -0.401909 -0.290189 3 1 0 -2.066324 -0.769828 -1.053633 4 6 0 -0.673636 -1.292312 0.492484 5 1 0 -0.800394 -2.360205 0.370518 6 1 0 -0.291327 -1.013852 1.469935 7 1 0 -1.530487 1.616585 -1.024799 8 6 0 -0.060620 1.457371 0.528356 9 1 0 0.292841 2.474462 0.428028 10 1 0 0.164654 1.015606 1.493490 11 6 0 1.571769 0.350665 -0.252808 12 1 0 2.210436 0.771924 0.512600 13 1 0 1.532517 0.931406 -1.165816 14 6 0 1.262109 -0.995506 -0.259284 15 1 0 0.985775 -1.493209 -1.181409 16 1 0 1.656946 -1.658591 0.500843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410114 0.000000 3 H 2.153366 1.089579 0.000000 4 C 2.425166 1.380753 2.145472 0.000000 5 H 3.406649 2.146893 2.481952 1.082284 0.000000 6 H 2.756717 2.158937 3.094925 1.085869 1.811224 7 H 1.089813 2.153176 2.446001 3.390874 4.277243 8 C 1.378727 2.423157 3.389094 2.817416 3.891794 9 H 2.146835 3.404820 4.276260 3.889322 4.957063 10 H 2.157168 2.753450 3.827908 2.651647 3.686256 11 C 2.717841 3.047888 3.890058 2.880395 3.655750 12 H 3.382552 3.863215 4.808406 3.546738 4.346898 13 H 2.755263 3.322047 3.982265 3.544290 4.317117 14 C 3.055255 2.709618 3.429343 2.097703 2.552053 15 H 3.339815 2.754857 3.139254 2.365569 2.520031 16 H 3.870959 3.381892 4.131470 2.359204 2.558861 6 7 8 9 10 6 H 0.000000 7 H 3.831242 0.000000 8 C 2.654570 2.144329 0.000000 9 H 3.687162 2.484187 1.081423 0.000000 10 H 2.080186 3.094586 1.085076 1.811051 0.000000 11 C 2.881125 3.438389 2.121252 2.570935 2.339161 12 H 3.219365 4.131774 2.372295 2.565727 2.281830 13 H 3.749349 3.141870 2.384312 2.541290 2.991663 14 C 2.324586 3.899695 2.895962 3.667772 2.884648 15 H 2.981677 4.003363 3.567094 4.337379 3.758121 16 H 2.269493 4.818101 3.558091 4.352955 3.219257 11 12 13 14 15 11 C 0.000000 12 H 1.082222 0.000000 13 H 1.082767 1.817166 0.000000 14 C 1.381343 2.149172 2.146604 0.000000 15 H 2.146057 3.082255 2.485544 1.083690 0.000000 16 H 2.147640 2.492769 3.082422 1.083223 1.818734 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300614 0.633961 -0.283603 2 6 0 -1.215650 -0.773590 -0.284466 3 1 0 -1.770079 -1.325714 -1.042721 4 6 0 -0.290813 -1.423918 0.508143 5 1 0 -0.116746 -2.486540 0.399174 6 1 0 -0.002811 -1.038948 1.481777 7 1 0 -1.915791 1.115943 -1.043172 8 6 0 -0.462930 1.388235 0.510276 9 1 0 -0.404569 2.462160 0.397346 10 1 0 -0.126443 1.037560 1.480427 11 6 0 1.413838 0.767441 -0.259183 12 1 0 1.909153 1.358067 0.500440 13 1 0 1.217514 1.303759 -1.179077 14 6 0 1.488904 -0.611824 -0.249133 15 1 0 1.363291 -1.177465 -1.164914 16 1 0 2.050069 -1.130650 0.518517 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4068982 3.8749812 2.4609258 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 144.1159700257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 1 -Reaction of Butadiene with Ethylene\TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990225 0.005804 0.000018 -0.139360 Ang= 16.04 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) = 0.112864702305 A.U. after 15 cycles NFock= 14 Conv=0.38D-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 -0.001210808 -0.000893335 -0.001269287 2 6 -0.000639689 0.000722986 -0.000458288 3 1 -0.000065761 0.000003616 0.000037499 4 6 0.001150277 -0.000512393 0.000204362 5 1 -0.000062259 -0.000029879 0.000058898 6 1 -0.000255225 0.000039527 0.000162805 7 1 -0.000106964 0.000030406 0.000061260 8 6 0.002588848 -0.000095015 0.000212761 9 1 -0.000174104 0.000306336 0.000146002 10 1 0.000083305 0.000009294 0.000230672 11 6 -0.000721017 0.002501549 0.000676250 12 1 0.000188208 0.000008319 0.000182529 13 1 -0.000007556 0.000092475 -0.000227195 14 6 -0.001247969 -0.002058040 0.000225684 15 1 0.000209028 -0.000029190 -0.000181371 16 1 0.000271685 -0.000096655 -0.000062582 ------------------------------------------------------------------- Cartesian Forces: Max 0.002588848 RMS 0.000751421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002124610 RMS 0.000364293 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.12495 0.00142 0.00548 0.00945 0.01058 Eigenvalues --- 0.01685 0.01860 0.02306 0.02794 0.02899 Eigenvalues --- 0.03015 0.03126 0.03429 0.04089 0.04194 Eigenvalues --- 0.04365 0.04725 0.04942 0.05202 0.06064 Eigenvalues --- 0.06339 0.06412 0.07388 0.09449 0.10763 Eigenvalues --- 0.11012 0.12985 0.13347 0.25767 0.25879 Eigenvalues --- 0.25913 0.26049 0.26607 0.27167 0.27219 Eigenvalues --- 0.27531 0.27904 0.28115 0.40340 0.52820 Eigenvalues --- 0.53560 0.63729 Eigenvectors required to have negative eigenvalues: R8 R11 R14 R1 R3 1 -0.60345 -0.58984 0.18031 -0.15971 0.15678 R5 D39 D43 D6 D12 1 0.15142 0.14611 -0.14409 -0.12869 0.12625 RFO step: Lambda0=3.065422001D-05 Lambda=-5.02843937D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00653043 RMS(Int)= 0.00002663 Iteration 2 RMS(Cart)= 0.00002188 RMS(Int)= 0.00001773 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66473 -0.00007 0.00000 0.00137 0.00139 2.66612 R2 2.05945 0.00002 0.00000 -0.00039 -0.00039 2.05906 R3 2.60542 0.00194 0.00000 0.00286 0.00286 2.60828 R4 2.05901 0.00001 0.00000 0.00027 0.00027 2.05928 R5 2.60925 0.00102 0.00000 -0.00231 -0.00230 2.60694 R6 2.04522 0.00003 0.00000 -0.00084 -0.00084 2.04438 R7 2.05199 0.00007 0.00000 -0.00075 -0.00075 2.05124 R8 3.96408 -0.00033 0.00000 0.04212 0.04212 4.00620 R9 2.04359 0.00022 0.00000 0.00124 0.00124 2.04483 R10 2.05050 0.00022 0.00000 0.00131 0.00131 2.05180 R11 4.00858 -0.00124 0.00000 -0.02319 -0.02320 3.98539 R12 2.04510 0.00024 0.00000 0.00148 0.00148 2.04658 R13 2.04613 0.00024 0.00000 0.00144 0.00144 2.04757 R14 2.61036 0.00212 0.00000 0.00132 0.00130 2.61166 R15 2.04788 0.00011 0.00000 -0.00091 -0.00091 2.04697 R16 2.04700 0.00011 0.00000 -0.00106 -0.00106 2.04593 A1 2.06581 -0.00002 0.00000 0.00007 0.00007 2.06588 A2 2.10578 0.00005 0.00000 0.00056 0.00057 2.10635 A3 2.09709 -0.00001 0.00000 -0.00030 -0.00031 2.09679 A4 2.06642 -0.00004 0.00000 -0.00098 -0.00098 2.06543 A5 2.10615 0.00004 0.00000 0.00069 0.00071 2.10686 A6 2.09630 0.00001 0.00000 0.00054 0.00054 2.09683 A7 2.10874 -0.00003 0.00000 0.00283 0.00281 2.11155 A8 2.12396 -0.00005 0.00000 0.00195 0.00186 2.12581 A9 1.75046 0.00001 0.00000 -0.00863 -0.00861 1.74185 A10 1.97763 0.00000 0.00000 0.00123 0.00121 1.97885 A11 1.77961 0.00008 0.00000 0.00292 0.00292 1.78253 A12 1.53220 0.00013 0.00000 -0.00903 -0.00902 1.52318 A13 2.11291 -0.00001 0.00000 -0.00240 -0.00243 2.11048 A14 2.12519 -0.00001 0.00000 -0.00087 -0.00090 2.12429 A15 1.74018 -0.00006 0.00000 0.00558 0.00559 1.74577 A16 1.97966 -0.00004 0.00000 -0.00146 -0.00149 1.97818 A17 1.77726 0.00021 0.00000 0.00341 0.00341 1.78066 A18 1.52616 0.00002 0.00000 0.00324 0.00325 1.52941 A19 1.56140 -0.00007 0.00000 0.00426 0.00428 1.56568 A20 1.57359 -0.00002 0.00000 0.00209 0.00211 1.57571 A21 1.91522 0.00017 0.00000 0.00291 0.00288 1.91810 A22 1.99214 0.00005 0.00000 0.00057 0.00055 1.99269 A23 2.11175 0.00001 0.00000 -0.00235 -0.00236 2.10939 A24 2.10669 -0.00009 0.00000 -0.00185 -0.00187 2.10483 A25 1.92098 -0.00016 0.00000 -0.00368 -0.00370 1.91728 A26 1.57545 0.00014 0.00000 -0.00544 -0.00542 1.57003 A27 1.56906 0.00023 0.00000 -0.00584 -0.00582 1.56324 A28 2.10450 -0.00002 0.00000 0.00178 0.00173 2.10623 A29 2.10779 -0.00006 0.00000 0.00281 0.00277 2.11056 A30 1.99206 0.00000 0.00000 0.00170 0.00165 1.99371 D1 -0.00262 0.00011 0.00000 0.00317 0.00317 0.00055 D2 2.95813 0.00013 0.00000 0.00486 0.00487 2.96299 D3 -2.96233 0.00001 0.00000 0.00117 0.00116 -2.96117 D4 -0.00159 0.00003 0.00000 0.00286 0.00286 0.00127 D5 2.96067 0.00024 0.00000 0.01386 0.01386 2.97453 D6 -0.58668 0.00003 0.00000 -0.00052 -0.00051 -0.58718 D7 1.03679 0.00002 0.00000 0.00669 0.00670 1.04349 D8 0.00422 0.00014 0.00000 0.01178 0.01177 0.01599 D9 2.74005 -0.00006 0.00000 -0.00260 -0.00259 2.73746 D10 -1.91967 -0.00007 0.00000 0.00461 0.00461 -1.91505 D11 -2.97525 -0.00004 0.00000 0.00522 0.00522 -2.97002 D12 0.59399 0.00019 0.00000 -0.01188 -0.01190 0.58209 D13 -1.04292 0.00004 0.00000 0.00393 0.00392 -1.03900 D14 -0.01759 -0.00002 0.00000 0.00679 0.00679 -0.01079 D15 -2.73154 0.00021 0.00000 -0.01032 -0.01033 -2.74186 D16 1.91474 0.00006 0.00000 0.00549 0.00549 1.92023 D17 0.90319 0.00003 0.00000 0.00414 0.00416 0.90735 D18 -1.24197 0.00003 0.00000 0.00548 0.00550 -1.23647 D19 3.04915 0.00003 0.00000 0.00381 0.00383 3.05298 D20 3.08147 0.00002 0.00000 0.00498 0.00497 3.08644 D21 0.93631 0.00003 0.00000 0.00631 0.00631 0.94262 D22 -1.05575 0.00002 0.00000 0.00464 0.00464 -1.05111 D23 -1.22309 0.00005 0.00000 0.00445 0.00442 -1.21868 D24 2.91493 0.00006 0.00000 0.00578 0.00576 2.92069 D25 0.92287 0.00005 0.00000 0.00411 0.00409 0.92695 D26 -3.06040 0.00008 0.00000 0.00351 0.00351 -3.05688 D27 1.23065 0.00004 0.00000 0.00297 0.00297 1.23362 D28 -0.91472 0.00010 0.00000 0.00340 0.00341 -0.91131 D29 1.04474 0.00004 0.00000 0.00282 0.00281 1.04755 D30 -0.94740 -0.00001 0.00000 0.00227 0.00227 -0.94513 D31 -3.09277 0.00006 0.00000 0.00270 0.00271 -3.09006 D32 -0.93458 0.00007 0.00000 0.00349 0.00349 -0.93108 D33 -2.92671 0.00002 0.00000 0.00295 0.00295 -2.92376 D34 1.21111 0.00009 0.00000 0.00338 0.00339 1.21449 D35 0.00684 0.00007 0.00000 -0.00484 -0.00483 0.00200 D36 1.80107 0.00012 0.00000 -0.01337 -0.01338 1.78769 D37 -1.78095 -0.00008 0.00000 0.00370 0.00371 -1.77725 D38 1.78292 0.00011 0.00000 0.00140 0.00139 1.78432 D39 -2.70603 0.00016 0.00000 -0.00713 -0.00715 -2.71318 D40 -0.00487 -0.00005 0.00000 0.00993 0.00994 0.00507 D41 -1.78218 0.00002 0.00000 -0.00856 -0.00855 -1.79073 D42 0.01206 0.00007 0.00000 -0.01709 -0.01710 -0.00504 D43 2.71322 -0.00013 0.00000 -0.00003 -0.00001 2.71321 Item Value Threshold Converged? Maximum Force 0.002125 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.022382 0.001800 NO RMS Displacement 0.006534 0.001200 NO Predicted change in Energy=-9.919569D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070842 0.970000 -0.275429 2 6 0 -1.385762 -0.405190 -0.288635 3 1 0 -2.071895 -0.771454 -1.051898 4 6 0 -0.685480 -1.295985 0.498260 5 1 0 -0.812129 -2.363704 0.378613 6 1 0 -0.294216 -1.014963 1.470982 7 1 0 -1.526163 1.612597 -1.028419 8 6 0 -0.054374 1.452172 0.524177 9 1 0 0.293454 2.472180 0.426745 10 1 0 0.168337 1.012262 1.491530 11 6 0 1.573035 0.357115 -0.250531 12 1 0 2.212522 0.775097 0.517090 13 1 0 1.537065 0.939380 -1.163608 14 6 0 1.269282 -0.991061 -0.263507 15 1 0 0.986294 -1.484983 -1.185081 16 1 0 1.660079 -1.656806 0.495584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410849 0.000000 3 H 2.153526 1.089724 0.000000 4 C 2.425240 1.379534 2.144824 0.000000 5 H 3.407093 2.147103 2.483673 1.081840 0.000000 6 H 2.755572 2.158599 3.095862 1.085472 1.811244 7 H 1.089606 2.153707 2.445828 3.390774 4.277914 8 C 1.380242 2.425500 3.391006 2.819811 3.893108 9 H 2.147300 3.407461 4.278133 3.893905 4.960887 10 H 2.158586 2.755608 3.830053 2.653976 3.687416 11 C 2.714098 3.055657 3.898893 2.897295 3.672558 12 H 3.383275 3.871681 4.817652 3.562043 4.361165 13 H 2.755173 3.334121 3.995501 3.563477 4.336764 14 C 3.053209 2.719032 3.439950 2.119991 2.574634 15 H 3.329597 2.756124 3.143148 2.379954 2.540003 16 H 3.866846 3.385069 4.135962 2.373151 2.573947 6 7 8 9 10 6 H 0.000000 7 H 3.829983 0.000000 8 C 2.653436 2.145333 0.000000 9 H 3.687270 2.483423 1.082078 0.000000 10 H 2.079428 3.095460 1.085768 1.811293 0.000000 11 C 2.886665 3.433128 2.108976 2.563109 2.331774 12 H 3.224588 4.131315 2.365861 2.563411 2.276944 13 H 3.756876 3.139246 2.375764 2.534812 2.988057 14 C 2.335284 3.895977 2.888235 3.663704 2.881933 15 H 2.985849 3.991489 3.554073 4.328643 3.750937 16 H 2.276541 4.812870 3.550481 4.349819 3.215762 11 12 13 14 15 11 C 0.000000 12 H 1.083003 0.000000 13 H 1.083529 1.818785 0.000000 14 C 1.382032 2.149034 2.146740 0.000000 15 H 2.147318 3.083664 2.486231 1.083209 0.000000 16 H 2.149452 2.493954 3.083542 1.082662 1.818830 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238232 0.740844 -0.284894 2 6 0 -1.280907 -0.669359 -0.285898 3 1 0 -1.881529 -1.168184 -1.046112 4 6 0 -0.423067 -1.400810 0.509216 5 1 0 -0.340341 -2.473847 0.399092 6 1 0 -0.095673 -1.040880 1.479531 7 1 0 -1.807763 1.276530 -1.043786 8 6 0 -0.336045 1.417658 0.510750 9 1 0 -0.192083 2.484822 0.404315 10 1 0 -0.034418 1.037644 1.482090 11 6 0 1.474221 0.651723 -0.253491 12 1 0 2.019057 1.192291 0.510600 13 1 0 1.328124 1.208022 -1.171762 14 6 0 1.437272 -0.729815 -0.254502 15 1 0 1.257215 -1.277197 -1.171722 16 1 0 1.947969 -1.300650 0.510673 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3996474 3.8662557 2.4562944 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 144.0486832125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 1 -Reaction of Butadiene with Ethylene\TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999088 -0.001439 0.000369 0.042682 Ang= -4.90 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) = 0.112862020062 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 0.000053735 0.000088915 0.000016565 2 6 -0.000033855 0.000006107 -0.000116813 3 1 -0.000028174 -0.000002499 0.000021195 4 6 0.000342501 -0.000076262 -0.000030264 5 1 0.000031920 0.000015422 -0.000003972 6 1 -0.000000278 -0.000012540 -0.000021527 7 1 -0.000019861 0.000009202 0.000017471 8 6 0.000006954 0.000030998 -0.000011877 9 1 0.000003918 -0.000025935 -0.000017406 10 1 0.000001561 0.000008401 -0.000035112 11 6 -0.000034258 -0.000063162 0.000024480 12 1 -0.000002811 -0.000023358 -0.000017775 13 1 -0.000029525 -0.000002838 0.000033753 14 6 -0.000255844 0.000025706 0.000123910 15 1 0.000006704 0.000009594 0.000023547 16 1 -0.000042687 0.000012251 -0.000006175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342501 RMS 0.000072188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330371 RMS 0.000044140 Search for a saddle point. Step number 3 out of a maximum of 99 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 --- -0.12275 0.00120 0.00695 0.00953 0.01058 Eigenvalues --- 0.01691 0.01866 0.02305 0.02794 0.02910 Eigenvalues --- 0.03025 0.03125 0.03428 0.04082 0.04198 Eigenvalues --- 0.04360 0.04725 0.04944 0.05210 0.06065 Eigenvalues --- 0.06393 0.06414 0.07386 0.09478 0.10765 Eigenvalues --- 0.11012 0.12988 0.13348 0.25768 0.25879 Eigenvalues --- 0.25913 0.26049 0.26608 0.27168 0.27222 Eigenvalues --- 0.27532 0.27904 0.28115 0.40398 0.52828 Eigenvalues --- 0.53617 0.63735 Eigenvectors required to have negative eigenvalues: R11 R8 R14 R1 R3 1 0.59938 0.59050 -0.18200 0.16136 -0.15839 R5 D43 D39 D6 D12 1 -0.14980 0.14674 -0.14573 0.12972 -0.12533 RFO step: Lambda0=3.352257039D-07 Lambda=-4.22228701D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00243621 RMS(Int)= 0.00000373 Iteration 2 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66612 0.00009 0.00000 0.00043 0.00043 2.66655 R2 2.05906 0.00000 0.00000 0.00012 0.00012 2.05918 R3 2.60828 -0.00003 0.00000 -0.00090 -0.00089 2.60738 R4 2.05928 0.00000 0.00000 -0.00012 -0.00012 2.05916 R5 2.60694 0.00013 0.00000 0.00056 0.00056 2.60750 R6 2.04438 -0.00002 0.00000 0.00017 0.00017 2.04455 R7 2.05124 -0.00002 0.00000 0.00020 0.00020 2.05145 R8 4.00620 -0.00033 0.00000 -0.01082 -0.01082 3.99538 R9 2.04483 -0.00002 0.00000 -0.00034 -0.00034 2.04449 R10 2.05180 -0.00003 0.00000 -0.00041 -0.00041 2.05139 R11 3.98539 -0.00005 0.00000 0.01126 0.01126 3.99665 R12 2.04658 -0.00002 0.00000 -0.00044 -0.00044 2.04614 R13 2.04757 -0.00003 0.00000 -0.00041 -0.00041 2.04716 R14 2.61166 -0.00007 0.00000 -0.00047 -0.00047 2.61119 R15 2.04697 -0.00003 0.00000 0.00027 0.00027 2.04724 R16 2.04593 -0.00003 0.00000 0.00028 0.00028 2.04622 A1 2.06588 0.00000 0.00000 -0.00039 -0.00039 2.06548 A2 2.10635 -0.00001 0.00000 0.00045 0.00045 2.10680 A3 2.09679 0.00001 0.00000 0.00007 0.00007 2.09686 A4 2.06543 0.00001 0.00000 0.00006 0.00006 2.06550 A5 2.10686 -0.00001 0.00000 -0.00010 -0.00010 2.10676 A6 2.09683 0.00000 0.00000 0.00003 0.00003 2.09686 A7 2.11155 0.00001 0.00000 -0.00045 -0.00045 2.11110 A8 2.12581 0.00000 0.00000 -0.00069 -0.00070 2.12512 A9 1.74185 0.00000 0.00000 0.00216 0.00216 1.74401 A10 1.97885 0.00000 0.00000 -0.00027 -0.00027 1.97857 A11 1.78253 -0.00001 0.00000 -0.00106 -0.00106 1.78147 A12 1.52318 -0.00001 0.00000 0.00249 0.00249 1.52567 A13 2.11048 0.00000 0.00000 0.00075 0.00075 2.11123 A14 2.12429 0.00001 0.00000 0.00087 0.00086 2.12515 A15 1.74577 -0.00002 0.00000 -0.00182 -0.00182 1.74395 A16 1.97818 0.00000 0.00000 0.00051 0.00051 1.97869 A17 1.78066 0.00003 0.00000 0.00031 0.00031 1.78098 A18 1.52941 -0.00003 0.00000 -0.00392 -0.00392 1.52549 A19 1.56568 0.00000 0.00000 -0.00189 -0.00189 1.56379 A20 1.57571 -0.00003 0.00000 -0.00361 -0.00361 1.57210 A21 1.91810 0.00003 0.00000 -0.00030 -0.00030 1.91780 A22 1.99269 0.00000 0.00000 0.00059 0.00058 1.99327 A23 2.10939 -0.00001 0.00000 0.00084 0.00084 2.11022 A24 2.10483 0.00001 0.00000 0.00092 0.00092 2.10574 A25 1.91728 0.00005 0.00000 0.00068 0.00067 1.91795 A26 1.57003 -0.00002 0.00000 0.00239 0.00240 1.57243 A27 1.56324 -0.00004 0.00000 0.00084 0.00084 1.56409 A28 2.10623 -0.00001 0.00000 -0.00062 -0.00062 2.10561 A29 2.11056 0.00001 0.00000 -0.00048 -0.00048 2.11008 A30 1.99371 0.00000 0.00000 -0.00048 -0.00048 1.99323 D1 0.00055 -0.00002 0.00000 -0.00079 -0.00079 -0.00024 D2 2.96299 -0.00002 0.00000 -0.00083 -0.00083 2.96217 D3 -2.96117 -0.00001 0.00000 -0.00160 -0.00160 -2.96277 D4 0.00127 -0.00001 0.00000 -0.00164 -0.00164 -0.00036 D5 2.97453 -0.00004 0.00000 -0.00334 -0.00334 2.97119 D6 -0.58718 -0.00001 0.00000 0.00289 0.00289 -0.58429 D7 1.04349 -0.00006 0.00000 -0.00275 -0.00275 1.04074 D8 0.01599 -0.00003 0.00000 -0.00412 -0.00412 0.01187 D9 2.73746 0.00000 0.00000 0.00211 0.00212 2.73957 D10 -1.91505 -0.00005 0.00000 -0.00353 -0.00353 -1.91858 D11 -2.97002 0.00002 0.00000 -0.00183 -0.00183 -2.97186 D12 0.58209 0.00000 0.00000 0.00238 0.00238 0.58447 D13 -1.03900 0.00001 0.00000 -0.00181 -0.00181 -1.04081 D14 -0.01079 0.00002 0.00000 -0.00187 -0.00187 -0.01266 D15 -2.74186 0.00000 0.00000 0.00234 0.00234 -2.73952 D16 1.92023 0.00001 0.00000 -0.00185 -0.00185 1.91839 D17 0.90735 -0.00001 0.00000 0.00225 0.00225 0.90960 D18 -1.23647 0.00000 0.00000 0.00174 0.00174 -1.23474 D19 3.05298 0.00000 0.00000 0.00224 0.00224 3.05522 D20 3.08644 0.00000 0.00000 0.00220 0.00220 3.08865 D21 0.94262 0.00000 0.00000 0.00169 0.00169 0.94431 D22 -1.05111 0.00001 0.00000 0.00219 0.00219 -1.04892 D23 -1.21868 -0.00001 0.00000 0.00241 0.00241 -1.21627 D24 2.92069 0.00000 0.00000 0.00190 0.00190 2.92258 D25 0.92695 0.00000 0.00000 0.00240 0.00240 0.92935 D26 -3.05688 0.00000 0.00000 0.00303 0.00303 -3.05386 D27 1.23362 0.00000 0.00000 0.00243 0.00243 1.23605 D28 -0.91131 0.00000 0.00000 0.00306 0.00306 -0.90825 D29 1.04755 0.00000 0.00000 0.00279 0.00279 1.05034 D30 -0.94513 0.00000 0.00000 0.00220 0.00220 -0.94293 D31 -3.09006 -0.00001 0.00000 0.00283 0.00283 -3.08723 D32 -0.93108 0.00000 0.00000 0.00309 0.00309 -0.92799 D33 -2.92376 0.00000 0.00000 0.00249 0.00250 -2.92126 D34 1.21449 0.00000 0.00000 0.00313 0.00313 1.21762 D35 0.00200 -0.00002 0.00000 -0.00282 -0.00282 -0.00082 D36 1.78769 -0.00001 0.00000 0.00037 0.00037 1.78806 D37 -1.77725 0.00000 0.00000 -0.00411 -0.00411 -1.78136 D38 1.78432 0.00000 0.00000 -0.00500 -0.00500 1.77932 D39 -2.71318 0.00001 0.00000 -0.00181 -0.00182 -2.71499 D40 0.00507 0.00001 0.00000 -0.00629 -0.00629 -0.00122 D41 -1.79073 0.00000 0.00000 0.00149 0.00149 -1.78924 D42 -0.00504 0.00001 0.00000 0.00468 0.00468 -0.00036 D43 2.71321 0.00002 0.00000 0.00020 0.00020 2.71341 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.007030 0.001800 NO RMS Displacement 0.002437 0.001200 NO Predicted change in Energy=-1.943559D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071783 0.971129 -0.275210 2 6 0 -1.384553 -0.404782 -0.288704 3 1 0 -2.070759 -0.771872 -1.051414 4 6 0 -0.681848 -1.294873 0.497348 5 1 0 -0.808409 -2.362751 0.378216 6 1 0 -0.292222 -1.013469 1.470736 7 1 0 -1.528487 1.612878 -1.028180 8 6 0 -0.057048 1.455282 0.524582 9 1 0 0.291438 2.474728 0.425621 10 1 0 0.168332 1.015054 1.490927 11 6 0 1.574156 0.354210 -0.249860 12 1 0 2.211386 0.771589 0.519637 13 1 0 1.537541 0.938402 -1.161421 14 6 0 1.267424 -0.993027 -0.263796 15 1 0 0.985302 -1.485575 -1.186537 16 1 0 1.658738 -1.660264 0.493931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411077 0.000000 3 H 2.153717 1.089661 0.000000 4 C 2.425626 1.379831 2.145056 0.000000 5 H 3.407505 2.147177 2.483599 1.081931 0.000000 6 H 2.755844 2.158545 3.095611 1.085579 1.811246 7 H 1.089671 2.153716 2.445737 3.391024 4.278094 8 C 1.379768 2.425601 3.391020 2.820367 3.894014 9 H 2.147172 3.407460 4.278086 3.893883 4.961161 10 H 2.158485 2.755807 3.830161 2.654387 3.688051 11 C 2.717026 3.054757 3.898200 2.892637 3.667830 12 H 3.383903 3.868855 4.815313 3.555498 4.354682 13 H 2.755905 3.332328 3.994617 3.558753 4.332618 14 C 3.054493 2.716548 3.436964 2.114264 2.568542 15 H 3.331293 2.755074 3.141201 2.377231 2.536788 16 H 3.869309 3.383839 4.133579 2.368938 2.567819 6 7 8 9 10 6 H 0.000000 7 H 3.830226 0.000000 8 C 2.654289 2.145003 0.000000 9 H 3.687878 2.483637 1.081899 0.000000 10 H 2.080246 3.095560 1.085551 1.811265 0.000000 11 C 2.883465 3.437502 2.114935 2.568703 2.333110 12 H 3.218552 4.134024 2.369231 2.568214 2.275248 13 H 3.753144 3.142164 2.377495 2.536093 2.985894 14 C 2.332706 3.897710 2.893092 3.667856 2.884346 15 H 2.985977 3.993072 3.558520 4.331801 3.753586 16 H 2.275684 4.815462 3.556893 4.355724 3.220658 11 12 13 14 15 11 C 0.000000 12 H 1.082771 0.000000 13 H 1.083312 1.818750 0.000000 14 C 1.381784 2.149116 2.146885 0.000000 15 H 2.146840 3.083683 2.486215 1.083350 0.000000 16 H 2.149066 2.493990 3.083496 1.082812 1.818792 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260791 0.704476 -0.285251 2 6 0 -1.259597 -0.706600 -0.284990 3 1 0 -1.845260 -1.224571 -1.043980 4 6 0 -0.378219 -1.410343 0.509900 5 1 0 -0.263777 -2.480723 0.401447 6 1 0 -0.063105 -1.039836 1.480421 7 1 0 -1.847159 1.221165 -1.044585 8 6 0 -0.380957 1.410023 0.509643 9 1 0 -0.267781 2.480436 0.400494 10 1 0 -0.065419 1.040409 1.480334 11 6 0 1.456023 0.691960 -0.253794 12 1 0 1.982735 1.248127 0.511482 13 1 0 1.292369 1.244453 -1.171145 14 6 0 1.456726 -0.689823 -0.254262 15 1 0 1.293283 -1.241761 -1.172030 16 1 0 1.985002 -1.245861 0.510085 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992614 3.8664406 2.4558725 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 144.0487156718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 1 -Reaction of Butadiene with Ethylene\TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 0.000557 -0.000068 -0.014708 Ang= 1.69 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) = 0.112860208876 A.U. after 14 cycles NFock= 13 Conv=0.15D-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 -0.000016361 -0.000013935 -0.000017634 2 6 0.000010778 0.000006136 -0.000001226 3 1 -0.000005182 -0.000001400 0.000005124 4 6 0.000019360 0.000010495 -0.000008514 5 1 0.000004199 0.000003641 -0.000005767 6 1 -0.000007277 -0.000003511 -0.000000392 7 1 -0.000004885 0.000001040 0.000004295 8 6 0.000061907 -0.000019960 -0.000020569 9 1 -0.000014081 0.000013520 0.000007232 10 1 0.000003125 0.000002285 0.000002968 11 6 -0.000054046 0.000038602 0.000027773 12 1 0.000024371 -0.000008903 -0.000002960 13 1 -0.000006737 0.000005085 -0.000001977 14 6 -0.000021925 -0.000031012 0.000009836 15 1 0.000011722 -0.000003480 0.000000680 16 1 -0.000004968 0.000001396 0.000001131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061907 RMS 0.000017369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035769 RMS 0.000007438 Search for a saddle point. Step number 4 out of a maximum of 99 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 --- -0.12077 0.00134 0.00714 0.00953 0.01058 Eigenvalues --- 0.01696 0.01864 0.02304 0.02795 0.02910 Eigenvalues --- 0.03025 0.03123 0.03427 0.04071 0.04197 Eigenvalues --- 0.04359 0.04725 0.04944 0.05210 0.06065 Eigenvalues --- 0.06362 0.06413 0.07365 0.09483 0.10762 Eigenvalues --- 0.11012 0.12983 0.13349 0.25768 0.25879 Eigenvalues --- 0.25913 0.26049 0.26608 0.27168 0.27222 Eigenvalues --- 0.27532 0.27904 0.28117 0.40396 0.52834 Eigenvalues --- 0.53634 0.63731 Eigenvectors required to have negative eigenvalues: R8 R11 R14 R1 R3 1 -0.59600 -0.59468 0.18200 -0.16161 0.15801 R5 D43 D39 D6 D12 1 0.15023 -0.14824 0.14272 -0.12806 0.12625 RFO step: Lambda0=2.130592645D-08 Lambda=-8.14011085D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051414 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66655 -0.00001 0.00000 0.00004 0.00004 2.66659 R2 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R3 2.60738 0.00002 0.00000 0.00000 0.00000 2.60738 R4 2.05916 0.00000 0.00000 0.00002 0.00002 2.05918 R5 2.60750 0.00000 0.00000 -0.00011 -0.00011 2.60739 R6 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R7 2.05145 0.00000 0.00000 -0.00004 -0.00004 2.05141 R8 3.99538 -0.00003 0.00000 0.00085 0.00085 3.99623 R9 2.04449 0.00001 0.00000 0.00004 0.00004 2.04453 R10 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R11 3.99665 -0.00004 0.00000 -0.00047 -0.00047 3.99618 R12 2.04614 0.00001 0.00000 0.00004 0.00004 2.04618 R13 2.04716 0.00000 0.00000 0.00003 0.00003 2.04720 R14 2.61119 0.00002 0.00000 -0.00005 -0.00005 2.61115 R15 2.04724 0.00000 0.00000 -0.00004 -0.00004 2.04720 R16 2.04622 0.00000 0.00000 -0.00002 -0.00002 2.04619 A1 2.06548 0.00000 0.00000 -0.00002 -0.00002 2.06546 A2 2.10680 0.00000 0.00000 0.00002 0.00002 2.10682 A3 2.09686 0.00000 0.00000 0.00000 0.00000 2.09685 A4 2.06550 0.00000 0.00000 -0.00003 -0.00003 2.06546 A5 2.10676 0.00000 0.00000 0.00007 0.00007 2.10683 A6 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09685 A7 2.11110 0.00000 0.00000 0.00002 0.00002 2.11111 A8 2.12512 0.00000 0.00000 0.00009 0.00009 2.12520 A9 1.74401 0.00000 0.00000 0.00003 0.00003 1.74404 A10 1.97857 0.00000 0.00000 0.00004 0.00004 1.97861 A11 1.78147 0.00000 0.00000 -0.00011 -0.00011 1.78136 A12 1.52567 0.00000 0.00000 -0.00028 -0.00028 1.52539 A13 2.11123 0.00000 0.00000 -0.00008 -0.00008 2.11115 A14 2.12515 0.00000 0.00000 0.00003 0.00003 2.12518 A15 1.74395 0.00000 0.00000 0.00004 0.00004 1.74398 A16 1.97869 0.00000 0.00000 -0.00006 -0.00006 1.97863 A17 1.78098 0.00002 0.00000 0.00023 0.00023 1.78121 A18 1.52549 0.00000 0.00000 0.00003 0.00003 1.52552 A19 1.56379 0.00001 0.00000 0.00016 0.00016 1.56395 A20 1.57210 -0.00001 0.00000 0.00010 0.00010 1.57220 A21 1.91780 0.00001 0.00000 0.00005 0.00005 1.91785 A22 1.99327 0.00000 0.00000 -0.00004 -0.00004 1.99323 A23 2.11022 -0.00001 0.00000 -0.00007 -0.00007 2.11015 A24 2.10574 0.00000 0.00000 -0.00002 -0.00002 2.10572 A25 1.91795 -0.00001 0.00000 -0.00002 -0.00002 1.91794 A26 1.57243 0.00000 0.00000 -0.00033 -0.00033 1.57210 A27 1.56409 0.00001 0.00000 -0.00006 -0.00006 1.56402 A28 2.10561 0.00000 0.00000 0.00012 0.00012 2.10573 A29 2.11008 0.00000 0.00000 0.00003 0.00003 2.11011 A30 1.99323 0.00000 0.00000 0.00001 0.00001 1.99324 D1 -0.00024 0.00000 0.00000 0.00020 0.00020 -0.00004 D2 2.96217 0.00001 0.00000 0.00038 0.00038 2.96254 D3 -2.96277 0.00000 0.00000 0.00016 0.00016 -2.96261 D4 -0.00036 0.00000 0.00000 0.00034 0.00034 -0.00002 D5 2.97119 0.00001 0.00000 0.00031 0.00031 2.97150 D6 -0.58429 0.00000 0.00000 -0.00003 -0.00003 -0.58432 D7 1.04074 -0.00001 0.00000 0.00004 0.00004 1.04078 D8 0.01187 0.00001 0.00000 0.00028 0.00028 0.01215 D9 2.73957 0.00000 0.00000 -0.00007 -0.00007 2.73950 D10 -1.91858 -0.00001 0.00000 0.00000 0.00000 -1.91858 D11 -2.97186 0.00000 0.00000 0.00029 0.00029 -2.97157 D12 0.58447 0.00000 0.00000 -0.00012 -0.00012 0.58435 D13 -1.04081 0.00000 0.00000 0.00018 0.00018 -1.04063 D14 -0.01266 0.00001 0.00000 0.00047 0.00047 -0.01219 D15 -2.73952 0.00001 0.00000 0.00006 0.00006 -2.73946 D16 1.91839 0.00000 0.00000 0.00036 0.00036 1.91874 D17 0.90960 0.00000 0.00000 -0.00096 -0.00096 0.90864 D18 -1.23474 0.00000 0.00000 -0.00095 -0.00095 -1.23568 D19 3.05522 0.00000 0.00000 -0.00096 -0.00096 3.05426 D20 3.08865 0.00000 0.00000 -0.00098 -0.00098 3.08767 D21 0.94431 0.00000 0.00000 -0.00096 -0.00096 0.94335 D22 -1.04892 0.00000 0.00000 -0.00097 -0.00097 -1.04989 D23 -1.21627 0.00000 0.00000 -0.00100 -0.00100 -1.21727 D24 2.92258 0.00000 0.00000 -0.00099 -0.00099 2.92159 D25 0.92935 0.00000 0.00000 -0.00100 -0.00100 0.92835 D26 -3.05386 0.00000 0.00000 -0.00080 -0.00080 -3.05466 D27 1.23605 0.00000 0.00000 -0.00076 -0.00076 1.23529 D28 -0.90825 0.00000 0.00000 -0.00080 -0.00080 -0.90904 D29 1.05034 0.00000 0.00000 -0.00081 -0.00081 1.04953 D30 -0.94293 0.00000 0.00000 -0.00077 -0.00077 -0.94370 D31 -3.08723 0.00000 0.00000 -0.00080 -0.00080 -3.08804 D32 -0.92799 0.00000 0.00000 -0.00077 -0.00077 -0.92875 D33 -2.92126 0.00000 0.00000 -0.00072 -0.00072 -2.92199 D34 1.21762 0.00000 0.00000 -0.00076 -0.00076 1.21686 D35 -0.00082 0.00000 0.00000 0.00104 0.00104 0.00023 D36 1.78806 0.00000 0.00000 0.00067 0.00067 1.78873 D37 -1.78136 0.00000 0.00000 0.00112 0.00112 -1.78024 D38 1.77932 0.00001 0.00000 0.00125 0.00125 1.78057 D39 -2.71499 0.00001 0.00000 0.00088 0.00088 -2.71412 D40 -0.00122 0.00001 0.00000 0.00132 0.00132 0.00010 D41 -1.78924 0.00000 0.00000 0.00088 0.00088 -1.78835 D42 -0.00036 0.00000 0.00000 0.00052 0.00052 0.00015 D43 2.71341 0.00000 0.00000 0.00096 0.00096 2.71437 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001815 0.001800 NO RMS Displacement 0.000514 0.001200 YES Predicted change in Energy=-3.004746D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071726 0.971201 -0.275069 2 6 0 -1.384605 -0.404703 -0.288826 3 1 0 -2.070843 -0.771563 -1.051631 4 6 0 -0.682202 -1.295005 0.497150 5 1 0 -0.808671 -2.362841 0.377615 6 1 0 -0.292603 -1.013903 1.470616 7 1 0 -1.528529 1.613146 -1.027810 8 6 0 -0.056842 1.455127 0.524672 9 1 0 0.291439 2.474692 0.426001 10 1 0 0.168663 1.014719 1.490915 11 6 0 1.574049 0.354339 -0.250158 12 1 0 2.211741 0.772113 0.518774 13 1 0 1.536879 0.938149 -1.161964 14 6 0 1.267749 -0.992977 -0.263432 15 1 0 0.985872 -1.486193 -1.185869 16 1 0 1.658838 -1.659647 0.494891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411097 0.000000 3 H 2.153720 1.089670 0.000000 4 C 2.425642 1.379770 2.145003 0.000000 5 H 3.407497 2.147126 2.483544 1.081924 0.000000 6 H 2.755919 2.158525 3.095577 1.085560 1.811246 7 H 1.089670 2.153723 2.445712 3.391034 4.278070 8 C 1.379768 2.425634 3.391030 2.820471 3.894067 9 H 2.147138 3.407494 4.278077 3.894054 4.961282 10 H 2.158508 2.755881 3.830239 2.654498 3.688161 11 C 2.716849 3.054714 3.898109 2.893005 3.668041 12 H 3.383929 3.869214 4.815561 3.556452 4.355543 13 H 2.755449 3.331770 3.993864 3.558645 4.332256 14 C 3.054713 2.716927 3.437510 2.114714 2.568850 15 H 3.331974 2.755625 3.142009 2.377305 2.536411 16 H 3.869132 3.384028 4.134120 2.369270 2.568431 6 7 8 9 10 6 H 0.000000 7 H 3.830278 0.000000 8 C 2.654526 2.145001 0.000000 9 H 3.688174 2.483568 1.081919 0.000000 10 H 2.080502 3.095569 1.085559 1.811253 0.000000 11 C 2.884015 3.437343 2.114687 2.568692 2.332927 12 H 3.219875 4.133869 2.369179 2.568062 2.275540 13 H 3.753397 3.141710 2.377383 2.536477 2.985908 14 C 2.332822 3.898117 2.892898 3.667864 2.883845 15 H 2.985711 3.994132 3.558731 4.332317 3.753340 16 H 2.275334 4.815506 3.556158 4.355145 3.219459 11 12 13 14 15 11 C 0.000000 12 H 1.082794 0.000000 13 H 1.083330 1.818760 0.000000 14 C 1.381759 2.149072 2.146867 0.000000 15 H 2.146873 3.083587 2.486285 1.083331 0.000000 16 H 2.149053 2.493938 3.083600 1.082799 1.818770 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260036 0.705862 -0.285068 2 6 0 -1.260404 -0.705235 -0.285116 3 1 0 -1.846691 -1.222362 -1.044212 4 6 0 -0.379987 -1.410183 0.509667 5 1 0 -0.266568 -2.480621 0.400774 6 1 0 -0.064438 -1.040333 1.480275 7 1 0 -1.846022 1.223350 -1.044151 8 6 0 -0.379269 1.410288 0.509787 9 1 0 -0.265219 2.480660 0.400959 10 1 0 -0.063936 1.040169 1.480361 11 6 0 1.456593 0.690561 -0.254089 12 1 0 1.984251 1.246643 0.510629 13 1 0 1.293040 1.242753 -1.171661 14 6 0 1.456309 -0.691197 -0.253938 15 1 0 1.292671 -1.243532 -1.171410 16 1 0 1.983677 -1.247295 0.510976 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991949 3.8662378 2.4557023 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 144.0473623201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 1 -Reaction of Butadiene with Ethylene\TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 -0.000001 0.000521 Ang= -0.06 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) = 0.112860181616 A.U. after 10 cycles NFock= 9 Conv=0.52D-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 -0.000006916 -0.000002885 -0.000006960 2 6 -0.000001643 0.000004016 -0.000004899 3 1 -0.000000298 -0.000000035 0.000000354 4 6 0.000009814 -0.000003732 0.000001362 5 1 0.000000856 0.000000672 -0.000000135 6 1 0.000000159 0.000000261 -0.000001041 7 1 -0.000001421 0.000000076 0.000001065 8 6 0.000018494 -0.000001258 -0.000003377 9 1 -0.000004612 0.000003655 0.000002376 10 1 0.000002551 0.000000122 -0.000000363 11 6 -0.000011452 0.000014370 0.000007954 12 1 0.000002516 -0.000001709 0.000001461 13 1 0.000000448 0.000000546 -0.000000770 14 6 -0.000007407 -0.000014343 0.000003276 15 1 -0.000002175 0.000000441 0.000000827 16 1 0.000001086 -0.000000196 -0.000001131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018494 RMS 0.000005323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011582 RMS 0.000002646 Search for a saddle point. Step number 5 out of a maximum of 99 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 --- -0.12002 0.00176 0.00708 0.00955 0.01057 Eigenvalues --- 0.01698 0.01865 0.02302 0.02777 0.02909 Eigenvalues --- 0.03024 0.03123 0.03394 0.04064 0.04196 Eigenvalues --- 0.04334 0.04724 0.04944 0.05209 0.06066 Eigenvalues --- 0.06350 0.06414 0.07360 0.09476 0.10762 Eigenvalues --- 0.11012 0.12982 0.13348 0.25768 0.25879 Eigenvalues --- 0.25913 0.26049 0.26607 0.27168 0.27222 Eigenvalues --- 0.27532 0.27904 0.28115 0.40388 0.52829 Eigenvalues --- 0.53617 0.63734 Eigenvectors required to have negative eigenvalues: R11 R8 R14 R1 R3 1 -0.59615 -0.59358 0.18184 -0.16201 0.15792 R5 D39 D43 D6 D12 1 0.14960 0.14897 -0.14299 -0.12854 0.12752 RFO step: Lambda0=2.240476672D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009556 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66659 0.00000 0.00000 0.00002 0.00002 2.66661 R2 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R3 2.60738 0.00001 0.00000 0.00000 0.00000 2.60738 R4 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R5 2.60739 0.00001 0.00000 -0.00001 -0.00001 2.60738 R6 2.04454 0.00000 0.00000 0.00000 0.00000 2.04453 R7 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R8 3.99623 -0.00001 0.00000 0.00005 0.00005 3.99628 R9 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R10 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R11 3.99618 -0.00001 0.00000 0.00004 0.00004 3.99622 R12 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R13 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R14 2.61115 0.00001 0.00000 0.00000 0.00000 2.61114 R15 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.04619 0.00000 0.00000 -0.00001 -0.00001 2.04619 A1 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A2 2.10682 0.00000 0.00000 0.00001 0.00001 2.10684 A3 2.09685 0.00000 0.00000 0.00000 0.00000 2.09686 A4 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A5 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A6 2.09685 0.00000 0.00000 0.00000 0.00000 2.09686 A7 2.11111 0.00000 0.00000 0.00001 0.00001 2.11113 A8 2.12520 0.00000 0.00000 0.00001 0.00001 2.12521 A9 1.74404 0.00000 0.00000 -0.00003 -0.00003 1.74401 A10 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A11 1.78136 0.00000 0.00000 -0.00001 -0.00001 1.78135 A12 1.52539 0.00000 0.00000 -0.00003 -0.00003 1.52536 A13 2.11115 0.00000 0.00000 -0.00001 -0.00001 2.11113 A14 2.12518 0.00000 0.00000 0.00002 0.00002 2.12520 A15 1.74398 0.00000 0.00000 0.00002 0.00002 1.74401 A16 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A17 1.78121 0.00001 0.00000 0.00011 0.00011 1.78132 A18 1.52552 0.00000 0.00000 -0.00012 -0.00012 1.52541 A19 1.56395 0.00000 0.00000 0.00004 0.00004 1.56400 A20 1.57220 0.00000 0.00000 -0.00009 -0.00009 1.57211 A21 1.91785 0.00000 0.00000 0.00004 0.00004 1.91789 A22 1.99323 0.00000 0.00000 0.00001 0.00001 1.99324 A23 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A24 2.10572 0.00000 0.00000 0.00001 0.00001 2.10574 A25 1.91794 0.00000 0.00000 -0.00003 -0.00003 1.91790 A26 1.57210 0.00000 0.00000 -0.00002 -0.00002 1.57208 A27 1.56402 0.00000 0.00000 -0.00002 -0.00002 1.56400 A28 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A29 2.11011 0.00000 0.00000 0.00002 0.00002 2.11013 A30 1.99324 0.00000 0.00000 0.00001 0.00001 1.99325 D1 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D2 2.96254 0.00000 0.00000 0.00006 0.00006 2.96260 D3 -2.96261 0.00000 0.00000 -0.00001 -0.00001 -2.96262 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 D5 2.97150 0.00000 0.00000 0.00008 0.00008 2.97159 D6 -0.58432 0.00000 0.00000 0.00006 0.00006 -0.58427 D7 1.04078 0.00000 0.00000 -0.00006 -0.00006 1.04071 D8 0.01215 0.00000 0.00000 0.00004 0.00004 0.01219 D9 2.73950 0.00000 0.00000 0.00002 0.00002 2.73952 D10 -1.91858 0.00000 0.00000 -0.00010 -0.00010 -1.91868 D11 -2.97157 0.00000 0.00000 -0.00001 -0.00001 -2.97158 D12 0.58435 0.00000 0.00000 -0.00010 -0.00010 0.58425 D13 -1.04063 0.00000 0.00000 -0.00004 -0.00004 -1.04068 D14 -0.01219 0.00000 0.00000 0.00001 0.00001 -0.01218 D15 -2.73946 0.00000 0.00000 -0.00007 -0.00007 -2.73954 D16 1.91874 0.00000 0.00000 -0.00002 -0.00002 1.91873 D17 0.90864 0.00000 0.00000 0.00016 0.00016 0.90880 D18 -1.23568 0.00000 0.00000 0.00017 0.00017 -1.23551 D19 3.05426 0.00000 0.00000 0.00016 0.00016 3.05442 D20 3.08767 0.00000 0.00000 0.00016 0.00016 3.08784 D21 0.94335 0.00000 0.00000 0.00017 0.00017 0.94352 D22 -1.04989 0.00000 0.00000 0.00016 0.00016 -1.04973 D23 -1.21727 0.00000 0.00000 0.00017 0.00017 -1.21711 D24 2.92159 0.00000 0.00000 0.00017 0.00017 2.92177 D25 0.92835 0.00000 0.00000 0.00016 0.00016 0.92852 D26 -3.05466 0.00000 0.00000 0.00019 0.00019 -3.05447 D27 1.23529 0.00000 0.00000 0.00017 0.00017 1.23547 D28 -0.90904 0.00000 0.00000 0.00019 0.00019 -0.90885 D29 1.04953 0.00000 0.00000 0.00015 0.00015 1.04969 D30 -0.94370 0.00000 0.00000 0.00014 0.00014 -0.94356 D31 -3.08804 0.00000 0.00000 0.00016 0.00016 -3.08788 D32 -0.92875 0.00000 0.00000 0.00019 0.00019 -0.92857 D33 -2.92199 0.00000 0.00000 0.00017 0.00017 -2.92181 D34 1.21686 0.00000 0.00000 0.00019 0.00019 1.21705 D35 0.00023 0.00000 0.00000 -0.00020 -0.00020 0.00003 D36 1.78873 0.00000 0.00000 -0.00024 -0.00024 1.78849 D37 -1.78024 0.00000 0.00000 -0.00015 -0.00015 -1.78039 D38 1.78057 0.00000 0.00000 -0.00013 -0.00013 1.78044 D39 -2.71412 0.00000 0.00000 -0.00017 -0.00017 -2.71429 D40 0.00010 0.00000 0.00000 -0.00008 -0.00008 0.00002 D41 -1.78835 0.00000 0.00000 -0.00012 -0.00012 -1.78847 D42 0.00015 0.00000 0.00000 -0.00016 -0.00016 -0.00001 D43 2.71437 0.00000 0.00000 -0.00007 -0.00007 2.71430 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000322 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-1.617100D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3798 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,4) 1.3798 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0819 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0856 -DE/DX = 0.0 ! ! R8 R(4,14) 2.1147 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0856 -DE/DX = 0.0 ! ! R11 R(8,11) 2.1147 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,7) 118.3424 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.7121 -DE/DX = 0.0 ! ! A3 A(7,1,8) 120.1409 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.3422 -DE/DX = 0.0 ! ! A5 A(1,2,4) 120.7126 -DE/DX = 0.0 ! ! A6 A(3,2,4) 120.1409 -DE/DX = 0.0 ! ! A7 A(2,4,5) 120.958 -DE/DX = 0.0 ! ! A8 A(2,4,6) 121.7651 -DE/DX = 0.0 ! ! A9 A(2,4,14) 99.9259 -DE/DX = 0.0 ! ! A10 A(5,4,6) 113.3659 -DE/DX = 0.0 ! ! A11 A(5,4,14) 102.0644 -DE/DX = 0.0 ! ! A12 A(6,4,14) 87.3985 -DE/DX = 0.0 ! ! A13 A(1,8,9) 120.9597 -DE/DX = 0.0 ! ! A14 A(1,8,10) 121.7638 -DE/DX = 0.0 ! ! A15 A(1,8,11) 99.923 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3671 -DE/DX = 0.0 ! ! A17 A(9,8,11) 102.0558 -DE/DX = 0.0 ! ! A18 A(10,8,11) 87.406 -DE/DX = 0.0 ! ! A19 A(8,11,12) 89.6079 -DE/DX = 0.0 ! ! A20 A(8,11,13) 90.0806 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.8847 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2038 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9029 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6491 -DE/DX = 0.0 ! ! A25 A(4,14,11) 109.8897 -DE/DX = 0.0 ! ! A26 A(4,14,15) 90.0745 -DE/DX = 0.0 ! ! A27 A(4,14,16) 89.6118 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.6496 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.9007 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2043 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -0.0024 -DE/DX = 0.0 ! ! D2 D(7,1,2,4) 169.7412 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -169.745 -DE/DX = 0.0 ! ! D4 D(8,1,2,4) -0.0014 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 170.2547 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -33.4793 -DE/DX = 0.0 ! ! D7 D(2,1,8,11) 59.632 -DE/DX = 0.0 ! ! D8 D(7,1,8,9) 0.696 -DE/DX = 0.0 ! ! D9 D(7,1,8,10) 156.962 -DE/DX = 0.0 ! ! D10 D(7,1,8,11) -109.9267 -DE/DX = 0.0 ! ! D11 D(1,2,4,5) -170.2584 -DE/DX = 0.0 ! ! D12 D(1,2,4,6) 33.4807 -DE/DX = 0.0 ! ! D13 D(1,2,4,14) -59.6237 -DE/DX = 0.0 ! ! D14 D(3,2,4,5) -0.6987 -DE/DX = 0.0 ! ! D15 D(3,2,4,6) -156.9596 -DE/DX = 0.0 ! ! D16 D(3,2,4,14) 109.936 -DE/DX = 0.0 ! ! D17 D(2,4,14,11) 52.0611 -DE/DX = 0.0 ! ! D18 D(2,4,14,15) -70.7994 -DE/DX = 0.0 ! ! D19 D(2,4,14,16) 174.9962 -DE/DX = 0.0 ! ! D20 D(5,4,14,11) 176.9106 -DE/DX = 0.0 ! ! D21 D(5,4,14,15) 54.0501 -DE/DX = 0.0 ! ! D22 D(5,4,14,16) -60.1543 -DE/DX = 0.0 ! ! D23 D(6,4,14,11) -69.7445 -DE/DX = 0.0 ! ! D24 D(6,4,14,15) 167.395 -DE/DX = 0.0 ! ! D25 D(6,4,14,16) 53.1907 -DE/DX = 0.0 ! ! D26 D(1,8,11,12) -175.0191 -DE/DX = 0.0 ! ! D27 D(1,8,11,13) 70.7771 -DE/DX = 0.0 ! ! D28 D(1,8,11,14) -52.0843 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 60.1337 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -54.07 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) -176.9314 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) -53.2137 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -167.4175 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) 69.7211 -DE/DX = 0.0 ! ! D35 D(8,11,14,4) 0.0129 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) 102.4867 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) -102.0002 -DE/DX = 0.0 ! ! D38 D(12,11,14,4) 102.0189 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -155.5074 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0057 -DE/DX = 0.0 ! ! D41 D(13,11,14,4) -102.4649 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0088 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 155.5219 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071726 0.971201 -0.275069 2 6 0 -1.384605 -0.404703 -0.288826 3 1 0 -2.070843 -0.771563 -1.051631 4 6 0 -0.682202 -1.295005 0.497150 5 1 0 -0.808671 -2.362841 0.377615 6 1 0 -0.292603 -1.013903 1.470616 7 1 0 -1.528529 1.613146 -1.027810 8 6 0 -0.056842 1.455127 0.524672 9 1 0 0.291439 2.474692 0.426001 10 1 0 0.168663 1.014719 1.490915 11 6 0 1.574049 0.354339 -0.250158 12 1 0 2.211741 0.772113 0.518774 13 1 0 1.536879 0.938149 -1.161964 14 6 0 1.267749 -0.992977 -0.263432 15 1 0 0.985872 -1.486193 -1.185869 16 1 0 1.658838 -1.659647 0.494891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411097 0.000000 3 H 2.153720 1.089670 0.000000 4 C 2.425642 1.379770 2.145003 0.000000 5 H 3.407497 2.147126 2.483544 1.081924 0.000000 6 H 2.755919 2.158525 3.095577 1.085560 1.811246 7 H 1.089670 2.153723 2.445712 3.391034 4.278070 8 C 1.379768 2.425634 3.391030 2.820471 3.894067 9 H 2.147138 3.407494 4.278077 3.894054 4.961282 10 H 2.158508 2.755881 3.830239 2.654498 3.688161 11 C 2.716849 3.054714 3.898109 2.893005 3.668041 12 H 3.383929 3.869214 4.815561 3.556452 4.355543 13 H 2.755449 3.331770 3.993864 3.558645 4.332256 14 C 3.054713 2.716927 3.437510 2.114714 2.568850 15 H 3.331974 2.755625 3.142009 2.377305 2.536411 16 H 3.869132 3.384028 4.134120 2.369270 2.568431 6 7 8 9 10 6 H 0.000000 7 H 3.830278 0.000000 8 C 2.654526 2.145001 0.000000 9 H 3.688174 2.483568 1.081919 0.000000 10 H 2.080502 3.095569 1.085559 1.811253 0.000000 11 C 2.884015 3.437343 2.114687 2.568692 2.332927 12 H 3.219875 4.133869 2.369179 2.568062 2.275540 13 H 3.753397 3.141710 2.377383 2.536477 2.985908 14 C 2.332822 3.898117 2.892898 3.667864 2.883845 15 H 2.985711 3.994132 3.558731 4.332317 3.753340 16 H 2.275334 4.815506 3.556158 4.355145 3.219459 11 12 13 14 15 11 C 0.000000 12 H 1.082794 0.000000 13 H 1.083330 1.818760 0.000000 14 C 1.381759 2.149072 2.146867 0.000000 15 H 2.146873 3.083587 2.486285 1.083331 0.000000 16 H 2.149053 2.493938 3.083600 1.082799 1.818770 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260036 0.705862 -0.285068 2 6 0 -1.260404 -0.705235 -0.285116 3 1 0 -1.846691 -1.222362 -1.044212 4 6 0 -0.379987 -1.410183 0.509667 5 1 0 -0.266568 -2.480621 0.400774 6 1 0 -0.064438 -1.040333 1.480275 7 1 0 -1.846022 1.223350 -1.044151 8 6 0 -0.379269 1.410288 0.509787 9 1 0 -0.265219 2.480660 0.400959 10 1 0 -0.063936 1.040169 1.480361 11 6 0 1.456593 0.690561 -0.254089 12 1 0 1.984251 1.246643 0.510629 13 1 0 1.293040 1.242753 -1.171661 14 6 0 1.456309 -0.691197 -0.253938 15 1 0 1.292671 -1.243532 -1.171410 16 1 0 1.983677 -1.247295 0.510976 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991949 3.8662378 2.4557023 ********************************************************************** 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 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46230 -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 4.153915 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153901 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862497 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268446 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865342 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850795 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862496 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268427 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865342 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850798 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 0.862549 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 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 0.856147 0.000000 0.000000 0.000000 14 C 0.000000 4.280323 0.000000 0.000000 15 H 0.000000 0.000000 0.856144 0.000000 16 H 0.000000 0.000000 0.000000 0.862554 Mulliken charges: 1 1 C -0.153915 2 C -0.153901 3 H 0.137503 4 C -0.268446 5 H 0.134658 6 H 0.149205 7 H 0.137504 8 C -0.268427 9 H 0.134658 10 H 0.149202 11 C -0.280326 12 H 0.137451 13 H 0.143853 14 C -0.280323 15 H 0.143856 16 H 0.137446 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016411 2 C -0.016398 4 C 0.015417 8 C 0.015434 11 C 0.000979 14 C 0.000979 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5318 Y= -0.0001 Z= 0.1478 Tot= 0.5519 N-N= 1.440473623201D+02 E-N=-2.461446966701D+02 KE=-2.102708369262D+01 1|1| IMPERIAL COLLEGE-CHWS-109|FTS|RPM6|ZDO|C6H10|LCL114|21-Nov-2016|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,-1.0717263363,0.9712010691,-0.275 0688543|C,-1.3846054538,-0.4047027812,-0.2888262115|H,-2.0708427899,-0 .7715632399,-1.0516314161|C,-0.6822019696,-1.2950045796,0.4971500451|H ,-0.8086707188,-2.3628414094,0.3776148746|H,-0.2926032881,-1.013903391 7,1.4706157589|H,-1.5285289539,1.6131455867,-1.0278096243|C,-0.0568419 233,1.455127295,0.5246716568|H,0.2914386447,2.4746924468,0.4260007877| H,0.1686627755,1.0147188685,1.4909148936|C,1.574049371,0.3543393922,-0 .2501584537|H,2.2117405086,0.7721134268,0.518774317|H,1.5368789244,0.9 381492662,-1.1619638386|C,1.2677488713,-0.9929766072,-0.2634320371|H,0 .985872022,-1.4861927722,-1.1858691855|H,1.6588383162,-1.65964657,0.49 48912874||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=5.231e- 009|RMSF=5.323e-006|Dipole=0.2040103,-0.0469412,0.0576733|PG=C01 [X(C6 H10)]||@ LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 21 22:36:19 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 1 -Reaction of Butadiene with Ethylene\TS opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0717263363,0.9712010691,-0.2750688543 C,0,-1.3846054538,-0.4047027812,-0.2888262115 H,0,-2.0708427899,-0.7715632399,-1.0516314161 C,0,-0.6822019696,-1.2950045796,0.4971500451 H,0,-0.8086707188,-2.3628414094,0.3776148746 H,0,-0.2926032881,-1.0139033917,1.4706157589 H,0,-1.5285289539,1.6131455867,-1.0278096243 C,0,-0.0568419233,1.455127295,0.5246716568 H,0,0.2914386447,2.4746924468,0.4260007877 H,0,0.1686627755,1.0147188685,1.4909148936 C,0,1.574049371,0.3543393922,-0.2501584537 H,0,2.2117405086,0.7721134268,0.518774317 H,0,1.5368789244,0.9381492662,-1.1619638386 C,0,1.2677488713,-0.9929766072,-0.2634320371 H,0,0.985872022,-1.4861927722,-1.1858691855 H,0,1.6588383162,-1.65964657,0.4948912874 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0897 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.3798 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0819 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0856 calculate D2E/DX2 analytically ! ! R8 R(4,14) 2.1147 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.1147 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 118.3424 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.7121 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 120.1409 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.3422 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 120.7126 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 120.1409 calculate D2E/DX2 analytically ! ! A7 A(2,4,5) 120.958 calculate D2E/DX2 analytically ! ! A8 A(2,4,6) 121.7651 calculate D2E/DX2 analytically ! ! A9 A(2,4,14) 99.9259 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 113.3659 calculate D2E/DX2 analytically ! ! A11 A(5,4,14) 102.0644 calculate D2E/DX2 analytically ! ! A12 A(6,4,14) 87.3985 calculate D2E/DX2 analytically ! ! A13 A(1,8,9) 120.9597 calculate D2E/DX2 analytically ! ! A14 A(1,8,10) 121.7638 calculate D2E/DX2 analytically ! ! A15 A(1,8,11) 99.923 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3671 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 102.0558 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 87.406 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 89.6079 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 90.0806 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 109.8847 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2038 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.9029 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.6491 calculate D2E/DX2 analytically ! ! A25 A(4,14,11) 109.8897 calculate D2E/DX2 analytically ! ! A26 A(4,14,15) 90.0745 calculate D2E/DX2 analytically ! ! A27 A(4,14,16) 89.6118 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.6496 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.9007 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2043 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -0.0024 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,4) 169.7412 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -169.745 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,4) -0.0014 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) 170.2547 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) -33.4793 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,11) 59.632 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,9) 0.696 calculate D2E/DX2 analytically ! ! D9 D(7,1,8,10) 156.962 calculate D2E/DX2 analytically ! ! D10 D(7,1,8,11) -109.9267 calculate D2E/DX2 analytically ! ! D11 D(1,2,4,5) -170.2584 calculate D2E/DX2 analytically ! ! D12 D(1,2,4,6) 33.4807 calculate D2E/DX2 analytically ! ! D13 D(1,2,4,14) -59.6237 calculate D2E/DX2 analytically ! ! D14 D(3,2,4,5) -0.6987 calculate D2E/DX2 analytically ! ! D15 D(3,2,4,6) -156.9596 calculate D2E/DX2 analytically ! ! D16 D(3,2,4,14) 109.936 calculate D2E/DX2 analytically ! ! D17 D(2,4,14,11) 52.0611 calculate D2E/DX2 analytically ! ! D18 D(2,4,14,15) -70.7994 calculate D2E/DX2 analytically ! ! D19 D(2,4,14,16) 174.9962 calculate D2E/DX2 analytically ! ! D20 D(5,4,14,11) 176.9106 calculate D2E/DX2 analytically ! ! D21 D(5,4,14,15) 54.0501 calculate D2E/DX2 analytically ! ! D22 D(5,4,14,16) -60.1543 calculate D2E/DX2 analytically ! ! D23 D(6,4,14,11) -69.7445 calculate D2E/DX2 analytically ! ! D24 D(6,4,14,15) 167.395 calculate D2E/DX2 analytically ! ! D25 D(6,4,14,16) 53.1907 calculate D2E/DX2 analytically ! ! D26 D(1,8,11,12) -175.0191 calculate D2E/DX2 analytically ! ! D27 D(1,8,11,13) 70.7771 calculate D2E/DX2 analytically ! ! D28 D(1,8,11,14) -52.0843 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) 60.1337 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -54.07 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) -176.9314 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) -53.2137 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) -167.4175 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) 69.7211 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,4) 0.0129 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) 102.4867 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) -102.0002 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,4) 102.0189 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -155.5074 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0057 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,4) -102.4649 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0088 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 155.5219 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071726 0.971201 -0.275069 2 6 0 -1.384605 -0.404703 -0.288826 3 1 0 -2.070843 -0.771563 -1.051631 4 6 0 -0.682202 -1.295005 0.497150 5 1 0 -0.808671 -2.362841 0.377615 6 1 0 -0.292603 -1.013903 1.470616 7 1 0 -1.528529 1.613146 -1.027810 8 6 0 -0.056842 1.455127 0.524672 9 1 0 0.291439 2.474692 0.426001 10 1 0 0.168663 1.014719 1.490915 11 6 0 1.574049 0.354339 -0.250158 12 1 0 2.211741 0.772113 0.518774 13 1 0 1.536879 0.938149 -1.161964 14 6 0 1.267749 -0.992977 -0.263432 15 1 0 0.985872 -1.486193 -1.185869 16 1 0 1.658838 -1.659647 0.494891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411097 0.000000 3 H 2.153720 1.089670 0.000000 4 C 2.425642 1.379770 2.145003 0.000000 5 H 3.407497 2.147126 2.483544 1.081924 0.000000 6 H 2.755919 2.158525 3.095577 1.085560 1.811246 7 H 1.089670 2.153723 2.445712 3.391034 4.278070 8 C 1.379768 2.425634 3.391030 2.820471 3.894067 9 H 2.147138 3.407494 4.278077 3.894054 4.961282 10 H 2.158508 2.755881 3.830239 2.654498 3.688161 11 C 2.716849 3.054714 3.898109 2.893005 3.668041 12 H 3.383929 3.869214 4.815561 3.556452 4.355543 13 H 2.755449 3.331770 3.993864 3.558645 4.332256 14 C 3.054713 2.716927 3.437510 2.114714 2.568850 15 H 3.331974 2.755625 3.142009 2.377305 2.536411 16 H 3.869132 3.384028 4.134120 2.369270 2.568431 6 7 8 9 10 6 H 0.000000 7 H 3.830278 0.000000 8 C 2.654526 2.145001 0.000000 9 H 3.688174 2.483568 1.081919 0.000000 10 H 2.080502 3.095569 1.085559 1.811253 0.000000 11 C 2.884015 3.437343 2.114687 2.568692 2.332927 12 H 3.219875 4.133869 2.369179 2.568062 2.275540 13 H 3.753397 3.141710 2.377383 2.536477 2.985908 14 C 2.332822 3.898117 2.892898 3.667864 2.883845 15 H 2.985711 3.994132 3.558731 4.332317 3.753340 16 H 2.275334 4.815506 3.556158 4.355145 3.219459 11 12 13 14 15 11 C 0.000000 12 H 1.082794 0.000000 13 H 1.083330 1.818760 0.000000 14 C 1.381759 2.149072 2.146867 0.000000 15 H 2.146873 3.083587 2.486285 1.083331 0.000000 16 H 2.149053 2.493938 3.083600 1.082799 1.818770 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260036 0.705862 -0.285068 2 6 0 -1.260404 -0.705235 -0.285116 3 1 0 -1.846691 -1.222362 -1.044212 4 6 0 -0.379987 -1.410183 0.509667 5 1 0 -0.266568 -2.480621 0.400774 6 1 0 -0.064438 -1.040333 1.480275 7 1 0 -1.846022 1.223350 -1.044151 8 6 0 -0.379269 1.410288 0.509787 9 1 0 -0.265219 2.480660 0.400959 10 1 0 -0.063936 1.040169 1.480361 11 6 0 1.456593 0.690561 -0.254089 12 1 0 1.984251 1.246643 0.510629 13 1 0 1.293040 1.242753 -1.171661 14 6 0 1.456309 -0.691197 -0.253938 15 1 0 1.292671 -1.243532 -1.171410 16 1 0 1.983677 -1.247295 0.510976 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991949 3.8662378 2.4557023 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 144.0473623201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 1 -Reaction of Butadiene with Ethylene\TS 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) = 0.112860181616 A.U. after 2 cycles NFock= 1 Conv=0.91D-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=2.64D-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 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46230 -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 4.153915 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153901 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862497 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268446 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865342 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850795 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862496 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268427 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865342 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850798 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 0.862549 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 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 0.856147 0.000000 0.000000 0.000000 14 C 0.000000 4.280323 0.000000 0.000000 15 H 0.000000 0.000000 0.856144 0.000000 16 H 0.000000 0.000000 0.000000 0.862554 Mulliken charges: 1 1 C -0.153915 2 C -0.153901 3 H 0.137503 4 C -0.268446 5 H 0.134658 6 H 0.149205 7 H 0.137504 8 C -0.268427 9 H 0.134658 10 H 0.149202 11 C -0.280326 12 H 0.137451 13 H 0.143853 14 C -0.280323 15 H 0.143856 16 H 0.137446 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016411 2 C -0.016398 4 C 0.015417 8 C 0.015434 11 C 0.000979 14 C 0.000979 APT charges: 1 1 C -0.194398 2 C -0.194343 3 H 0.154272 4 C -0.219745 5 H 0.154920 6 H 0.122227 7 H 0.154275 8 C -0.219704 9 H 0.154917 10 H 0.122224 11 C -0.303752 12 H 0.150700 13 H 0.135695 14 C -0.303750 15 H 0.135704 16 H 0.150684 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040124 2 C -0.040072 4 C 0.057402 8 C 0.057437 11 C -0.017357 14 C -0.017361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5318 Y= -0.0001 Z= 0.1478 Tot= 0.5519 N-N= 1.440473623201D+02 E-N=-2.461446966711D+02 KE=-2.102708369219D+01 Exact polarizability: 62.764 0.002 67.155 6.712 -0.002 33.560 Approx polarizability: 52.481 0.002 60.149 7.640 -0.002 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.8464 -2.0564 -0.9597 -0.1998 -0.0063 3.0270 Low frequencies --- 3.5106 145.0539 200.5303 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5127092 4.9023101 3.6311052 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 -- -948.8464 145.0539 200.5303 Red. masses -- 6.8314 2.0453 4.7279 Frc consts -- 3.6237 0.0254 0.1120 IR Inten -- 15.7285 0.5777 2.1967 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 -0.04 -0.01 -0.02 -0.05 -0.12 0.08 0.06 2 6 -0.03 0.11 -0.04 0.01 -0.02 0.05 0.12 0.08 -0.06 3 1 -0.10 -0.05 0.13 0.00 -0.08 0.10 0.22 0.04 -0.12 4 6 0.33 0.09 -0.09 0.07 0.05 0.05 0.24 0.15 -0.10 5 1 0.10 0.06 -0.07 0.06 0.04 0.14 0.26 0.14 -0.10 6 1 -0.25 -0.07 0.17 0.10 0.12 0.02 0.03 0.10 -0.01 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 0.11 9 1 0.10 -0.06 -0.07 -0.06 0.04 -0.14 -0.26 0.14 0.10 10 1 -0.25 0.07 0.17 -0.10 0.12 -0.02 -0.03 0.10 0.01 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 -0.30 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 -- 272.3187 355.0830 406.8786 Red. masses -- 2.6565 2.7483 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4118 0.6347 1.2563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.09 -0.13 0.00 -0.04 -0.11 -0.03 0.12 2 6 -0.14 0.00 0.09 -0.13 0.00 -0.04 0.11 -0.03 -0.12 3 1 -0.33 0.04 0.21 -0.19 -0.11 0.10 0.39 0.01 -0.36 4 6 0.03 -0.07 -0.16 0.02 0.22 0.01 -0.05 -0.01 0.06 5 1 0.03 -0.06 -0.35 0.09 0.21 0.26 0.06 0.00 0.09 6 1 0.12 -0.22 -0.14 0.02 0.47 -0.07 -0.28 0.02 0.13 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 0.03 0.06 -0.35 0.09 -0.21 0.26 -0.06 0.00 -0.09 10 1 0.13 0.22 -0.14 0.02 -0.47 -0.07 0.29 0.02 -0.13 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 592.4233 662.0301 Red. masses -- 3.6319 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2807 IR Inten -- 3.5568 3.2343 6.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.07 -0.12 0.13 -0.13 0.00 0.00 0.02 2 6 0.08 0.04 -0.07 0.12 0.13 0.13 0.00 0.00 0.02 3 1 0.25 0.07 -0.22 0.22 0.05 0.08 0.03 0.00 -0.01 4 6 -0.09 0.02 0.08 0.03 -0.09 0.07 0.01 0.01 0.01 5 1 -0.09 0.02 0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 6 1 -0.01 0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 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 0.09 0.02 -0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 10 1 0.01 0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 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 0.07 -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 -0.08 -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 -- 712.9659 796.7960 863.1727 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4528 IR Inten -- 23.7681 0.0022 9.0533 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.03 0.07 -0.02 -0.03 -0.01 0.00 0.00 2 6 0.05 -0.01 -0.03 -0.07 -0.02 0.03 -0.01 0.00 0.00 3 1 -0.28 -0.02 0.24 0.05 -0.01 -0.06 0.03 0.00 -0.03 4 6 0.00 -0.04 -0.02 -0.02 0.03 0.03 0.00 0.00 0.00 5 1 -0.32 -0.10 0.31 0.40 0.11 -0.33 0.00 0.00 0.00 6 1 0.29 0.16 -0.18 -0.36 -0.14 0.20 0.02 -0.01 -0.01 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 -0.32 0.10 0.31 -0.40 0.11 0.33 0.00 0.00 0.00 10 1 0.29 -0.16 -0.18 0.36 -0.14 -0.20 0.02 0.01 -0.01 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 -- 897.9582 924.2061 927.0241 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9186 26.7622 0.8801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.04 0.04 0.02 -0.04 -0.01 0.00 -0.01 2 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 0.01 0.00 0.01 3 1 0.20 0.06 -0.19 -0.33 -0.02 0.27 0.00 -0.02 0.03 4 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 5 1 0.32 0.02 0.06 0.45 0.03 -0.03 0.01 0.00 0.02 6 1 0.27 0.26 -0.21 -0.27 0.11 0.05 -0.04 0.01 0.02 7 1 0.20 -0.06 -0.19 -0.33 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 0.32 -0.02 0.06 0.45 -0.03 -0.03 -0.01 0.00 -0.02 10 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 0.04 0.01 -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 -0.23 -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 -- 954.6947 973.5306 1035.6148 Red. masses -- 1.3242 1.4212 1.1318 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4576 2.0780 0.7647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 0.01 0.02 -0.02 2 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 -0.01 0.02 0.02 3 1 0.10 0.11 -0.17 0.48 0.03 -0.42 -0.03 0.07 0.00 4 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 0.03 -0.03 -0.02 5 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 -0.19 -0.08 0.27 6 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 -0.39 -0.02 0.12 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 0.04 0.11 0.42 0.17 -0.01 -0.05 0.19 -0.08 -0.27 10 1 -0.31 -0.23 -0.01 -0.20 0.00 0.07 0.39 -0.02 -0.12 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 0.20 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 -- 1047.8487 1092.2910 1092.6739 Red. masses -- 1.4825 1.2133 1.3315 Frc consts -- 0.9590 0.8529 0.9366 IR Inten -- 10.1463 111.4261 2.0035 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.07 0.00 0.02 -0.02 -0.01 0.02 0.00 2 6 -0.01 -0.06 -0.07 0.00 -0.02 -0.02 0.01 0.02 0.00 3 1 -0.04 -0.20 0.06 0.00 -0.06 0.00 0.00 0.08 -0.04 4 6 -0.01 0.10 0.04 -0.06 -0.02 0.05 -0.06 -0.03 0.04 5 1 -0.39 0.05 -0.28 0.26 0.04 -0.15 0.32 0.03 -0.09 6 1 0.15 -0.31 0.10 0.33 0.05 -0.11 0.32 0.14 -0.15 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 0.39 0.05 0.28 0.25 -0.04 -0.15 -0.32 0.03 0.10 10 1 -0.15 -0.31 -0.10 0.33 -0.05 -0.11 -0.33 0.14 0.15 11 6 0.03 0.00 -0.01 -0.04 0.01 0.02 0.09 -0.01 -0.02 12 1 -0.13 0.02 0.08 0.30 -0.07 -0.16 -0.27 0.09 0.13 13 1 -0.20 0.04 0.05 0.36 -0.08 -0.11 -0.35 0.01 0.07 14 6 -0.03 0.00 0.01 -0.05 -0.01 0.02 -0.09 -0.01 0.02 15 1 0.20 0.04 -0.05 0.37 0.08 -0.11 0.34 0.01 -0.07 16 1 0.13 0.02 -0.08 0.31 0.07 -0.16 0.26 0.09 -0.13 22 23 24 A A A Frequencies -- 1132.4197 1176.4540 1247.8498 Red. masses -- 1.4926 1.2990 1.1550 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3244 3.2348 0.8772 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 -0.07 0.04 0.01 -0.03 0.02 2 6 0.00 0.00 0.00 0.06 0.07 0.04 -0.01 -0.03 -0.02 3 1 -0.01 -0.01 0.01 -0.20 0.60 -0.13 -0.26 0.55 -0.21 4 6 0.01 0.00 0.00 -0.03 0.04 -0.02 0.05 0.00 0.05 5 1 -0.03 0.00 0.02 -0.04 0.06 -0.14 0.03 -0.01 0.08 6 1 -0.07 -0.04 0.04 -0.04 0.17 -0.05 0.12 -0.20 0.10 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 0.03 0.00 -0.02 -0.04 -0.06 -0.14 -0.03 -0.01 -0.08 10 1 0.07 -0.04 -0.04 -0.04 -0.17 -0.05 -0.12 -0.20 -0.10 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 -- 1298.0829 1306.1325 1324.1627 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1904 0.3242 23.8896 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.04 0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 3 1 0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 0.01 0.00 4 6 -0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 5 1 -0.16 0.01 -0.30 0.04 0.00 -0.02 0.01 0.00 0.02 6 1 -0.19 0.42 -0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 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 -0.16 -0.01 -0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 10 1 -0.19 -0.42 -0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 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 -- 1328.2361 1388.7173 1443.9804 Red. masses -- 1.1035 2.1700 3.9005 Frc consts -- 1.1471 2.4657 4.7917 IR Inten -- 9.6702 15.5351 1.3763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.03 -0.07 0.12 -0.07 -0.05 -0.21 -0.04 2 6 0.02 -0.03 0.03 -0.07 -0.12 -0.07 -0.05 0.21 -0.04 3 1 -0.06 0.17 -0.05 -0.15 0.18 -0.18 0.09 -0.03 -0.01 4 6 0.03 -0.02 0.03 0.10 -0.07 0.12 -0.03 -0.08 0.06 5 1 -0.26 0.00 -0.42 -0.25 -0.06 -0.41 0.24 -0.02 0.05 6 1 -0.15 0.44 -0.09 -0.01 0.32 -0.01 0.25 0.08 -0.09 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 0.26 -0.01 0.42 -0.25 0.06 -0.41 0.24 0.02 0.05 10 1 0.15 0.44 0.09 -0.01 -0.32 -0.01 0.25 -0.08 -0.09 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 -0.05 -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 0.06 -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 -- 1605.9118 1609.7254 2704.6729 Red. masses -- 8.9515 7.0483 1.0872 Frc consts -- 13.6016 10.7606 4.6858 IR Inten -- 1.6001 0.1672 0.7421 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.35 0.12 0.25 0.21 0.23 0.00 0.00 0.00 2 6 0.14 -0.35 0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 3 1 -0.01 -0.03 0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 4 6 -0.12 0.15 -0.13 0.20 -0.18 0.20 0.00 -0.01 -0.01 5 1 -0.05 0.09 -0.04 -0.02 -0.16 -0.09 -0.01 0.08 0.00 6 1 -0.11 -0.14 -0.01 0.09 0.16 0.09 0.05 0.05 0.14 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 -0.05 -0.09 -0.04 0.02 -0.16 0.09 0.01 0.08 0.00 10 1 -0.11 0.14 -0.01 -0.09 0.16 -0.09 -0.05 0.05 -0.14 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 0.06 -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 -0.05 -0.03 0.02 -0.24 0.27 -0.33 34 35 36 A A A Frequencies -- 2708.7066 2711.7445 2735.7986 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4485 10.0098 86.9606 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 3 1 -0.09 -0.08 -0.11 -0.11 -0.10 -0.14 0.02 0.02 0.02 4 6 -0.01 -0.04 -0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 5 1 -0.05 0.36 0.01 -0.05 0.37 0.01 0.01 -0.06 0.00 6 1 0.18 0.16 0.53 0.16 0.16 0.49 -0.01 -0.01 -0.03 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 -0.05 -0.35 0.01 0.05 0.37 -0.01 0.01 0.06 0.00 10 1 0.18 -0.16 0.53 -0.17 0.16 -0.49 -0.01 0.01 -0.03 11 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 12 1 -0.03 -0.03 -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 -- 2752.0776 2758.4352 2762.5910 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8914 90.7943 28.1836 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.03 0.01 -0.01 0.02 0.00 0.00 0.00 2 6 -0.03 -0.03 -0.03 0.01 0.01 0.02 0.00 0.00 0.00 3 1 0.37 0.32 0.47 -0.16 -0.14 -0.20 -0.02 -0.01 -0.02 4 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 -0.03 0.02 5 1 -0.02 0.16 0.01 0.04 -0.28 -0.03 -0.06 0.50 0.05 6 1 0.04 0.03 0.11 0.02 0.04 0.07 -0.10 -0.13 -0.32 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 0.02 0.16 -0.01 0.04 0.28 -0.03 0.06 0.50 -0.05 10 1 -0.04 0.03 -0.11 0.02 -0.04 0.07 0.10 -0.13 0.32 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 -- 2763.7502 2771.6705 2774.1372 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0670 24.7646 140.8789 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 0.34 0.29 0.42 0.04 0.03 0.04 -0.04 -0.03 -0.05 4 6 -0.01 0.00 -0.02 0.01 -0.03 0.02 0.01 -0.01 0.01 5 1 0.01 -0.10 -0.01 -0.06 0.51 0.05 -0.03 0.26 0.03 6 1 0.07 0.07 0.20 -0.09 -0.12 -0.29 -0.06 -0.07 -0.19 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 0.01 0.10 -0.01 -0.06 -0.51 0.05 0.03 0.26 -0.03 10 1 0.07 -0.07 0.20 -0.09 0.12 -0.29 0.06 -0.07 0.19 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 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 -- 410.24352 466.79519 734.91857 X 0.99964 0.00011 0.02685 Y -0.00011 1.00000 -0.00001 Z -0.02685 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39919 3.86624 2.45570 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.5 (Joules/Mol) 81.09358 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.70 288.52 391.81 510.88 585.41 (Kelvin) 672.53 852.36 952.51 1025.80 1146.41 1241.91 1291.96 1329.72 1333.78 1373.59 1400.69 1490.02 1507.62 1571.56 1572.11 1629.30 1692.65 1795.38 1867.65 1879.23 1905.17 1911.03 1998.05 2077.56 2310.55 2316.03 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= 0.212627 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 1.581 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 0.129054D-45 -45.889230 -105.663857 Total V=0 0.357032D+14 13.552707 31.206262 Vib (Bot) 0.328793D-58 -58.483077 -134.662262 Vib (Bot) 1 0.139985D+01 0.146082 0.336366 Vib (Bot) 2 0.994139D+00 -0.002553 -0.005879 Vib (Bot) 3 0.708847D+00 -0.149447 -0.344115 Vib (Bot) 4 0.517873D+00 -0.285777 -0.658025 Vib (Bot) 5 0.435841D+00 -0.360672 -0.830477 Vib (Bot) 6 0.361630D+00 -0.441736 -1.017134 Vib (Bot) 7 0.254011D+00 -0.595147 -1.370377 Vib (V=0) 0.909620D+01 0.958860 2.207857 Vib (V=0) 1 0.198647D+01 0.298081 0.686358 Vib (V=0) 2 0.161279D+01 0.207579 0.477968 Vib (V=0) 3 0.136745D+01 0.135911 0.312946 Vib (V=0) 4 0.121986D+01 0.086309 0.198733 Vib (V=0) 5 0.116329D+01 0.065689 0.151255 Vib (V=0) 6 0.111707D+01 0.048081 0.110710 Vib (V=0) 7 0.106082D+01 0.025643 0.059044 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134292D+06 5.128050 11.807772 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006916 -0.000002885 -0.000006960 2 6 -0.000001644 0.000004016 -0.000004899 3 1 -0.000000298 -0.000000035 0.000000354 4 6 0.000009814 -0.000003732 0.000001362 5 1 0.000000856 0.000000672 -0.000000135 6 1 0.000000159 0.000000261 -0.000001041 7 1 -0.000001421 0.000000076 0.000001065 8 6 0.000018494 -0.000001258 -0.000003378 9 1 -0.000004612 0.000003654 0.000002376 10 1 0.000002552 0.000000122 -0.000000363 11 6 -0.000011451 0.000014368 0.000007954 12 1 0.000002516 -0.000001709 0.000001461 13 1 0.000000448 0.000000546 -0.000000770 14 6 -0.000007407 -0.000014343 0.000003276 15 1 -0.000002174 0.000000442 0.000000827 16 1 0.000001085 -0.000000196 -0.000001131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018494 RMS 0.000005323 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011581 RMS 0.000002646 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 --- -0.10200 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07165 0.08993 0.10733 Eigenvalues --- 0.11016 0.12591 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40489 0.56160 Eigenvalues --- 0.56703 0.64386 Eigenvectors required to have negative eigenvalues: R8 R11 R14 R1 D39 1 -0.59267 -0.59265 0.16023 -0.15736 0.15620 D43 D12 D6 R5 R3 1 -0.15616 0.13972 -0.13970 0.13641 0.13641 Angle between quadratic step and forces= 81.38 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010908 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66659 0.00000 0.00000 0.00002 0.00002 2.66661 R2 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R3 2.60738 0.00001 0.00000 0.00000 0.00000 2.60738 R4 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R5 2.60739 0.00001 0.00000 -0.00001 -0.00001 2.60738 R6 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R7 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R8 3.99623 -0.00001 0.00000 0.00003 0.00003 3.99626 R9 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R10 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R11 3.99618 -0.00001 0.00000 0.00008 0.00008 3.99626 R12 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R13 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R14 2.61115 0.00001 0.00000 0.00000 0.00000 2.61114 R15 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A2 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A3 2.09685 0.00000 0.00000 0.00000 0.00000 2.09686 A4 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A5 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A6 2.09685 0.00000 0.00000 0.00000 0.00000 2.09686 A7 2.11111 0.00000 0.00000 0.00001 0.00001 2.11113 A8 2.12520 0.00000 0.00000 0.00000 0.00000 2.12521 A9 1.74404 0.00000 0.00000 -0.00003 -0.00003 1.74401 A10 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A11 1.78136 0.00000 0.00000 -0.00002 -0.00002 1.78134 A12 1.52539 0.00000 0.00000 -0.00002 -0.00002 1.52537 A13 2.11115 0.00000 0.00000 -0.00002 -0.00002 2.11113 A14 2.12518 0.00000 0.00000 0.00003 0.00003 2.12521 A15 1.74398 0.00000 0.00000 0.00002 0.00002 1.74401 A16 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A17 1.78121 0.00001 0.00000 0.00013 0.00013 1.78134 A18 1.52552 0.00000 0.00000 -0.00015 -0.00015 1.52537 A19 1.56395 0.00000 0.00000 0.00005 0.00005 1.56401 A20 1.57220 0.00000 0.00000 -0.00012 -0.00012 1.57209 A21 1.91785 0.00000 0.00000 0.00005 0.00005 1.91790 A22 1.99323 0.00000 0.00000 0.00001 0.00001 1.99325 A23 2.11015 0.00000 0.00000 -0.00003 -0.00003 2.11013 A24 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A25 1.91794 0.00000 0.00000 -0.00004 -0.00004 1.91790 A26 1.57210 0.00000 0.00000 -0.00001 -0.00001 1.57209 A27 1.56402 0.00000 0.00000 -0.00001 -0.00001 1.56401 A28 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A29 2.11011 0.00000 0.00000 0.00001 0.00001 2.11013 A30 1.99324 0.00000 0.00000 0.00001 0.00001 1.99325 D1 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D2 2.96254 0.00000 0.00000 0.00007 0.00007 2.96261 D3 -2.96261 0.00000 0.00000 -0.00001 -0.00001 -2.96261 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 2.97150 0.00000 0.00000 0.00009 0.00009 2.97159 D6 -0.58432 0.00000 0.00000 0.00007 0.00007 -0.58425 D7 1.04078 0.00000 0.00000 -0.00009 -0.00009 1.04069 D8 0.01215 0.00000 0.00000 0.00004 0.00004 0.01219 D9 2.73950 0.00000 0.00000 0.00003 0.00003 2.73953 D10 -1.91858 0.00000 0.00000 -0.00013 -0.00013 -1.91871 D11 -2.97157 0.00000 0.00000 -0.00003 -0.00003 -2.97159 D12 0.58435 0.00000 0.00000 -0.00010 -0.00010 0.58425 D13 -1.04063 0.00000 0.00000 -0.00006 -0.00006 -1.04069 D14 -0.01219 0.00000 0.00000 0.00000 0.00000 -0.01219 D15 -2.73946 0.00000 0.00000 -0.00007 -0.00007 -2.73953 D16 1.91874 0.00000 0.00000 -0.00003 -0.00003 1.91871 D17 0.90864 0.00000 0.00000 0.00018 0.00018 0.90882 D18 -1.23568 0.00000 0.00000 0.00019 0.00019 -1.23549 D19 3.05426 0.00000 0.00000 0.00018 0.00018 3.05445 D20 3.08767 0.00000 0.00000 0.00018 0.00018 3.08785 D21 0.94335 0.00000 0.00000 0.00019 0.00019 0.94354 D22 -1.04989 0.00000 0.00000 0.00018 0.00018 -1.04971 D23 -1.21727 0.00000 0.00000 0.00018 0.00018 -1.21709 D24 2.92159 0.00000 0.00000 0.00019 0.00019 2.92179 D25 0.92835 0.00000 0.00000 0.00019 0.00019 0.92854 D26 -3.05466 0.00000 0.00000 0.00021 0.00021 -3.05445 D27 1.23529 0.00000 0.00000 0.00020 0.00020 1.23549 D28 -0.90904 0.00000 0.00000 0.00022 0.00022 -0.90882 D29 1.04953 0.00000 0.00000 0.00018 0.00018 1.04971 D30 -0.94370 0.00000 0.00000 0.00016 0.00016 -0.94354 D31 -3.08804 0.00000 0.00000 0.00018 0.00018 -3.08785 D32 -0.92875 0.00000 0.00000 0.00022 0.00022 -0.92854 D33 -2.92199 0.00000 0.00000 0.00020 0.00020 -2.92179 D34 1.21686 0.00000 0.00000 0.00022 0.00022 1.21709 D35 0.00023 0.00000 0.00000 -0.00022 -0.00022 0.00000 D36 1.78873 0.00000 0.00000 -0.00026 -0.00026 1.78847 D37 -1.78024 0.00000 0.00000 -0.00019 -0.00019 -1.78043 D38 1.78057 0.00000 0.00000 -0.00014 -0.00014 1.78043 D39 -2.71412 0.00000 0.00000 -0.00017 -0.00017 -2.71429 D40 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D41 -1.78835 0.00000 0.00000 -0.00012 -0.00012 -1.78847 D42 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D43 2.71437 0.00000 0.00000 -0.00008 -0.00008 2.71429 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000358 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-1.934230D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3798 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,4) 1.3798 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0819 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0856 -DE/DX = 0.0 ! ! R8 R(4,14) 2.1147 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0856 -DE/DX = 0.0 ! ! R11 R(8,11) 2.1147 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,7) 118.3424 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.7121 -DE/DX = 0.0 ! ! A3 A(7,1,8) 120.1409 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.3422 -DE/DX = 0.0 ! ! A5 A(1,2,4) 120.7126 -DE/DX = 0.0 ! ! A6 A(3,2,4) 120.1409 -DE/DX = 0.0 ! ! A7 A(2,4,5) 120.958 -DE/DX = 0.0 ! ! A8 A(2,4,6) 121.7651 -DE/DX = 0.0 ! ! A9 A(2,4,14) 99.9259 -DE/DX = 0.0 ! ! A10 A(5,4,6) 113.3659 -DE/DX = 0.0 ! ! A11 A(5,4,14) 102.0644 -DE/DX = 0.0 ! ! A12 A(6,4,14) 87.3985 -DE/DX = 0.0 ! ! A13 A(1,8,9) 120.9597 -DE/DX = 0.0 ! ! A14 A(1,8,10) 121.7638 -DE/DX = 0.0 ! ! A15 A(1,8,11) 99.923 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3671 -DE/DX = 0.0 ! ! A17 A(9,8,11) 102.0558 -DE/DX = 0.0 ! ! A18 A(10,8,11) 87.406 -DE/DX = 0.0 ! ! A19 A(8,11,12) 89.6079 -DE/DX = 0.0 ! ! A20 A(8,11,13) 90.0806 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.8847 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2038 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9029 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6491 -DE/DX = 0.0 ! ! A25 A(4,14,11) 109.8897 -DE/DX = 0.0 ! ! A26 A(4,14,15) 90.0745 -DE/DX = 0.0 ! ! A27 A(4,14,16) 89.6118 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.6496 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.9007 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2043 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -0.0024 -DE/DX = 0.0 ! ! D2 D(7,1,2,4) 169.7412 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -169.745 -DE/DX = 0.0 ! ! D4 D(8,1,2,4) -0.0014 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 170.2547 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -33.4793 -DE/DX = 0.0 ! ! D7 D(2,1,8,11) 59.632 -DE/DX = 0.0 ! ! D8 D(7,1,8,9) 0.696 -DE/DX = 0.0 ! ! D9 D(7,1,8,10) 156.962 -DE/DX = 0.0 ! ! D10 D(7,1,8,11) -109.9267 -DE/DX = 0.0 ! ! D11 D(1,2,4,5) -170.2584 -DE/DX = 0.0 ! ! D12 D(1,2,4,6) 33.4807 -DE/DX = 0.0 ! ! D13 D(1,2,4,14) -59.6237 -DE/DX = 0.0 ! ! D14 D(3,2,4,5) -0.6987 -DE/DX = 0.0 ! ! D15 D(3,2,4,6) -156.9596 -DE/DX = 0.0 ! ! D16 D(3,2,4,14) 109.936 -DE/DX = 0.0 ! ! D17 D(2,4,14,11) 52.0611 -DE/DX = 0.0 ! ! D18 D(2,4,14,15) -70.7994 -DE/DX = 0.0 ! ! D19 D(2,4,14,16) 174.9962 -DE/DX = 0.0 ! ! D20 D(5,4,14,11) 176.9106 -DE/DX = 0.0 ! ! D21 D(5,4,14,15) 54.0501 -DE/DX = 0.0 ! ! D22 D(5,4,14,16) -60.1543 -DE/DX = 0.0 ! ! D23 D(6,4,14,11) -69.7445 -DE/DX = 0.0 ! ! D24 D(6,4,14,15) 167.395 -DE/DX = 0.0 ! ! D25 D(6,4,14,16) 53.1907 -DE/DX = 0.0 ! ! D26 D(1,8,11,12) -175.0191 -DE/DX = 0.0 ! ! D27 D(1,8,11,13) 70.7771 -DE/DX = 0.0 ! ! D28 D(1,8,11,14) -52.0843 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 60.1337 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -54.07 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) -176.9314 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) -53.2137 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -167.4175 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) 69.7211 -DE/DX = 0.0 ! ! D35 D(8,11,14,4) 0.0129 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) 102.4867 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) -102.0002 -DE/DX = 0.0 ! ! D38 D(12,11,14,4) 102.0189 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -155.5074 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0057 -DE/DX = 0.0 ! ! D41 D(13,11,14,4) -102.4649 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0088 -DE/DX = 0.0 ! ! 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ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 21 22:36:23 2016.