Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7172. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+et h_opt_opt+freq.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- buta+eth_opt_opt+freq --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.42496 -1.42652 0.50836 H -0.30632 -2.50096 0.42443 H -0.01903 -1.03416 1.43756 C -1.2446 -0.73467 -0.28688 H -1.82164 -1.2112 -1.07897 C -1.24506 0.73363 -0.28718 H -1.822 1.20943 -1.07979 C -0.42626 1.4264 0.50813 H -0.02066 1.03477 1.4378 H -0.30829 2.50087 0.42378 C 1.49291 -0.66327 -0.25215 H 1.94325 -1.2502 0.54239 H 1.27282 -1.24637 -1.14168 C 1.49256 0.66428 -0.25167 H 1.27198 1.24797 -1.14066 H 1.9424 1.25084 0.54343 Add virtual bond connecting atoms C11 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H3 Dist= 4.34D+00. Add virtual bond connecting atoms H12 and H3 Dist= 4.10D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and H9 Dist= 4.34D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0842 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0873 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3352 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1998 calculate D2E/DX2 analytically ! ! R5 R(3,11) 2.2975 calculate D2E/DX2 analytically ! ! R6 R(3,12) 2.1676 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4683 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.3352 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0873 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0842 calculate D2E/DX2 analytically ! ! R13 R(8,14) 2.2 calculate D2E/DX2 analytically ! ! R14 R(9,14) 2.2981 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0856 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0861 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3275 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0861 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0856 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.5148 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.3126 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 102.8067 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 123.4486 calculate D2E/DX2 analytically ! ! A5 A(4,1,11) 98.5976 calculate D2E/DX2 analytically ! ! A6 A(1,3,12) 87.0814 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 122.0991 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 121.2292 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 115.9115 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 115.9092 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 121.2328 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 122.0973 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 123.4472 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 122.3138 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 98.5924 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 112.5124 calculate D2E/DX2 analytically ! ! A17 A(10,8,14) 102.7989 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 85.4719 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 85.4234 calculate D2E/DX2 analytically ! ! A20 A(1,11,14) 110.2802 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 112.4767 calculate D2E/DX2 analytically ! ! A22 A(3,11,14) 99.2645 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 113.1538 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 122.716 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 122.4865 calculate D2E/DX2 analytically ! ! A26 A(8,14,11) 110.2898 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 85.3758 calculate D2E/DX2 analytically ! ! A28 A(8,14,16) 85.4854 calculate D2E/DX2 analytically ! ! A29 A(9,14,11) 99.3029 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 112.4176 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 69.3485 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 122.4909 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 122.7146 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.1569 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,12) 76.8233 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,12) -117.8633 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) -1.4328 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) -171.0355 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -165.3443 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 25.053 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,5) 109.7219 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,6) -59.8808 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,12) -58.5635 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,13) 55.1418 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,14) 178.1562 calculate D2E/DX2 analytically ! ! D12 D(4,1,11,12) 175.3664 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,13) -70.9283 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,14) 52.0861 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,12) -122.1353 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 170.1835 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -0.0268 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -0.0304 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -170.2406 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -25.0654 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 171.0355 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) 59.8939 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 165.3358 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 1.4366 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) -109.705 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) -52.0219 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) 70.98 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) -175.3073 calculate D2E/DX2 analytically ! ! D29 D(10,8,14,11) -178.0885 calculate D2E/DX2 analytically ! ! D30 D(10,8,14,15) -55.0866 calculate D2E/DX2 analytically ! ! D31 D(10,8,14,16) 58.626 calculate D2E/DX2 analytically ! ! D32 D(1,11,14,8) -0.0384 calculate D2E/DX2 analytically ! ! D33 D(1,11,14,9) 26.5139 calculate D2E/DX2 analytically ! ! D34 D(1,11,14,15) -97.7128 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,16) 97.8787 calculate D2E/DX2 analytically ! ! D36 D(3,11,14,8) -26.5815 calculate D2E/DX2 analytically ! ! D37 D(3,11,14,9) -0.0292 calculate D2E/DX2 analytically ! ! D38 D(3,11,14,15) -124.2559 calculate D2E/DX2 analytically ! ! D39 D(3,11,14,16) 71.3357 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,8) -97.9323 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,9) -71.38 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 164.3933 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.0152 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,8) 97.688 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,9) 124.2402 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.0135 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) -164.3949 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.424963 -1.426523 0.508362 2 1 0 -0.306316 -2.500960 0.424426 3 1 0 -0.019031 -1.034158 1.437560 4 6 0 -1.244601 -0.734671 -0.286876 5 1 0 -1.821639 -1.211199 -1.078969 6 6 0 -1.245064 0.733625 -0.287177 7 1 0 -1.821997 1.209428 -1.079792 8 6 0 -0.426261 1.426395 0.508134 9 1 0 -0.020662 1.034770 1.437801 10 1 0 -0.308285 2.500873 0.423783 11 6 0 1.492906 -0.663268 -0.252154 12 1 0 1.943252 -1.250201 0.542394 13 1 0 1.272824 -1.246365 -1.141675 14 6 0 1.492562 0.664276 -0.251671 15 1 0 1.271981 1.247968 -1.140661 16 1 0 1.942397 1.250836 0.543429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084222 0.000000 3 H 1.087263 1.805680 0.000000 4 C 1.335241 2.122759 2.136678 0.000000 5 H 2.125250 2.493969 3.100590 1.089708 0.000000 6 C 2.443704 3.442407 2.757341 1.468296 2.177548 7 H 3.379671 4.280998 3.823797 2.177527 2.420627 8 C 2.852918 3.930078 2.661577 2.443753 3.379775 9 H 2.661819 3.689162 2.068929 2.757437 3.823876 10 H 3.930039 5.001833 3.688883 3.442451 4.281119 11 C 2.199810 2.659337 2.297530 2.738658 3.459777 12 H 2.375014 2.576601 2.167614 3.334047 4.099359 13 H 2.374355 2.553500 2.892469 2.707386 3.095298 14 C 2.937004 3.702943 2.832506 3.074143 3.896891 15 H 3.570966 4.358323 3.677232 3.315568 3.952441 16 H 3.574056 4.375711 3.141316 3.845595 4.781397 6 7 8 9 10 6 C 0.000000 7 H 1.089715 0.000000 8 C 1.335248 2.125244 0.000000 9 H 2.136679 3.100579 1.087272 0.000000 10 H 2.122778 2.493971 1.084222 1.805663 0.000000 11 C 3.073925 3.896223 2.937334 2.833755 3.703102 12 H 3.845662 4.781042 3.574903 3.143216 4.376533 13 H 3.315160 3.951287 3.571051 3.678366 4.358022 14 C 2.738734 3.459664 2.200002 2.298136 2.659394 15 H 2.707120 3.094817 2.373686 2.892204 2.552351 16 H 3.334265 4.099661 2.375417 2.167991 2.577300 11 12 13 14 15 11 C 0.000000 12 H 1.085637 0.000000 13 H 1.086133 1.812616 0.000000 14 C 1.327544 2.121057 2.119184 0.000000 15 H 2.119216 3.086118 2.494333 1.086119 0.000000 16 H 2.121035 2.501037 3.086084 1.085628 1.812629 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.424962 1.426523 0.508362 2 1 0 0.306315 2.500960 0.424426 3 1 0 0.019031 1.034158 1.437560 4 6 0 1.244601 0.734671 -0.286876 5 1 0 1.821638 1.211200 -1.078969 6 6 0 1.245064 -0.733625 -0.287177 7 1 0 1.821997 -1.209427 -1.079792 8 6 0 0.426262 -1.426395 0.508134 9 1 0 0.020662 -1.034770 1.437801 10 1 0 0.308286 -2.500873 0.423783 11 6 0 -1.492906 0.663267 -0.252154 12 1 0 -1.943253 1.250200 0.542394 13 1 0 -1.272825 1.246364 -1.141675 14 6 0 -1.492562 -0.664277 -0.251671 15 1 0 -1.271980 -1.247969 -1.140661 16 1 0 -1.942396 -1.250837 0.543429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3545398 3.8139306 2.4163757 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 143.9732743459 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) = 0.110898570721 A.U. after 13 cycles NFock= 12 Conv=0.90D-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=1.58D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.29D-03 Max=2.78D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.96D-04 Max=4.07D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.52D-05 Max=4.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.04D-05 Max=1.11D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.15D-06 Max=1.89D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.00D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=4.99D-08 Max=3.84D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=8.50D-09 Max=6.35D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 -- -1.06455 -0.96431 -0.94053 -0.80249 -0.75285 Alpha occ. eigenvalues -- -0.66042 -0.62123 -0.59022 -0.53832 -0.51706 Alpha occ. eigenvalues -- -0.51010 -0.46085 -0.45718 -0.43399 -0.42494 Alpha occ. eigenvalues -- -0.33914 -0.33808 Alpha virt. eigenvalues -- 0.02136 0.04175 0.09396 0.17034 0.19680 Alpha virt. eigenvalues -- 0.20761 0.21752 0.21839 0.22073 0.22396 Alpha virt. eigenvalues -- 0.22966 0.23520 0.23941 0.24111 0.24648 Alpha virt. eigenvalues -- 0.24694 0.24992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.288492 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860512 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.845156 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137867 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863412 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137848 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863413 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.288516 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845172 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860510 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.290046 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860875 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853606 0.000000 0.000000 0.000000 14 C 0.000000 4.290104 0.000000 0.000000 15 H 0.000000 0.000000 0.853591 0.000000 16 H 0.000000 0.000000 0.000000 0.860879 Mulliken charges: 1 1 C -0.288492 2 H 0.139488 3 H 0.154844 4 C -0.137867 5 H 0.136588 6 C -0.137848 7 H 0.136587 8 C -0.288516 9 H 0.154828 10 H 0.139490 11 C -0.290046 12 H 0.139125 13 H 0.146394 14 C -0.290104 15 H 0.146409 16 H 0.139121 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005839 4 C -0.001279 6 C -0.001261 8 C 0.005803 11 C -0.004527 14 C -0.004574 APT charges: 1 1 C -0.288492 2 H 0.139488 3 H 0.154844 4 C -0.137867 5 H 0.136588 6 C -0.137848 7 H 0.136587 8 C -0.288516 9 H 0.154828 10 H 0.139490 11 C -0.290046 12 H 0.139125 13 H 0.146394 14 C -0.290104 15 H 0.146409 16 H 0.139121 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005839 4 C -0.001279 6 C -0.001261 8 C 0.005803 11 C -0.004527 14 C -0.004574 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2980 Y= 0.0000 Z= 0.1365 Tot= 0.3278 N-N= 1.439732743459D+02 E-N=-2.458385195383D+02 KE=-2.105374489501D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.823 -0.002 53.935 -13.181 -0.009 25.830 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 -0.009641457 -0.020419143 0.022084853 2 1 0.000000642 -0.000003323 -0.000004765 3 1 -0.000018290 -0.000003502 0.000004178 4 6 -0.013356354 0.025159305 -0.012963387 5 1 0.000001948 0.000001214 0.000002414 6 6 -0.013328368 -0.025162237 -0.012952900 7 1 -0.000000224 -0.000001592 0.000005678 8 6 -0.009677210 0.020409377 0.022082313 9 1 -0.000000644 -0.000003596 -0.000016592 10 1 0.000000985 0.000002326 -0.000006435 11 6 0.023035273 -0.025765674 -0.009123199 12 1 0.000002940 0.000006854 -0.000007881 13 1 -0.000015213 -0.000000713 -0.000004257 14 6 0.022987660 0.025786710 -0.009074913 15 1 0.000006995 -0.000001640 -0.000018213 16 1 0.000001316 -0.000004365 -0.000006895 ------------------------------------------------------------------- Cartesian Forces: Max 0.025786710 RMS 0.011643061 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031637725 RMS 0.005754711 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00612 0.00185 0.00589 0.00820 0.01115 Eigenvalues --- 0.01208 0.01318 0.01520 0.01634 0.01870 Eigenvalues --- 0.02139 0.02314 0.02617 0.02654 0.03136 Eigenvalues --- 0.03506 0.04053 0.04332 0.04679 0.05521 Eigenvalues --- 0.05883 0.06123 0.06624 0.08116 0.09093 Eigenvalues --- 0.10605 0.10890 0.12179 0.21799 0.22654 Eigenvalues --- 0.25007 0.26060 0.26321 0.27101 0.27248 Eigenvalues --- 0.27355 0.27681 0.27899 0.37053 0.66935 Eigenvalues --- 0.69726 0.78243 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D6 D42 1 0.48680 0.46675 0.25406 -0.23707 0.20903 D47 D23 D5 D2 A6 1 -0.20687 0.18977 -0.17609 0.15413 0.14718 RFO step: Lambda0=1.745963100D-02 Lambda=-9.74938065D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.502 Iteration 1 RMS(Cart)= 0.02672332 RMS(Int)= 0.00145901 Iteration 2 RMS(Cart)= 0.00112222 RMS(Int)= 0.00085731 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00085730 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04888 0.00000 0.00000 -0.00001 -0.00001 2.04887 R2 2.05463 -0.00013 0.00000 -0.00178 -0.00132 2.05331 R3 2.52324 0.02363 0.00000 0.03550 0.03555 2.55879 R4 4.15704 0.01863 0.00000 -0.14898 -0.14939 4.00765 R5 4.34170 0.00462 0.00000 -0.01753 -0.01756 4.32414 R6 4.09620 0.00297 0.00000 0.06418 0.06404 4.16024 R7 2.05925 0.00000 0.00000 -0.00009 -0.00009 2.05916 R8 2.77468 -0.01061 0.00000 -0.05349 -0.05328 2.72140 R9 2.05926 0.00000 0.00000 -0.00011 -0.00011 2.05916 R10 2.52325 0.02326 0.00000 0.03509 0.03525 2.55851 R11 2.05465 -0.00114 0.00000 -0.00201 -0.00172 2.05292 R12 2.04888 0.00000 0.00000 -0.00003 -0.00003 2.04885 R13 4.15740 0.02079 0.00000 -0.14233 -0.14220 4.01521 R14 4.34285 0.00459 0.00000 -0.00860 -0.00877 4.33408 R15 2.05156 -0.00173 0.00000 -0.00236 -0.00212 2.04944 R16 2.05249 0.00001 0.00000 -0.00076 -0.00076 2.05174 R17 2.50869 0.03164 0.00000 0.04394 0.04372 2.55242 R18 2.05247 0.00001 0.00000 -0.00108 -0.00108 2.05139 R19 2.05154 -0.00001 0.00000 -0.00157 -0.00157 2.04997 A1 1.96375 -0.00024 0.00000 0.00439 0.00349 1.96724 A2 2.13476 0.00007 0.00000 -0.01567 -0.01603 2.11873 A3 1.79432 -0.00070 0.00000 -0.01396 -0.01421 1.78011 A4 2.15458 0.00060 0.00000 -0.01076 -0.01374 2.14084 A5 1.72085 0.00443 0.00000 0.03896 0.03938 1.76023 A6 1.51986 0.00635 0.00000 -0.05457 -0.05433 1.46552 A7 2.13103 -0.00094 0.00000 -0.01612 -0.01591 2.11512 A8 2.11585 0.00186 0.00000 -0.00945 -0.01016 2.10569 A9 2.02304 -0.00069 0.00000 0.02120 0.02133 2.04437 A10 2.02300 -0.00050 0.00000 0.02126 0.02136 2.04436 A11 2.11591 0.00147 0.00000 -0.00953 -0.01011 2.10580 A12 2.13100 -0.00075 0.00000 -0.01601 -0.01588 2.11512 A13 2.15456 0.00132 0.00000 -0.00879 -0.01066 2.14390 A14 2.13478 0.00035 0.00000 -0.01372 -0.01400 2.12078 A15 1.72076 0.00468 0.00000 0.03638 0.03668 1.75744 A16 1.96371 -0.00093 0.00000 0.00171 0.00009 1.96380 A17 1.79418 -0.00132 0.00000 -0.01772 -0.01774 1.77644 A18 1.49177 -0.00076 0.00000 0.04628 0.04657 1.53834 A19 1.49092 0.00175 0.00000 0.06263 0.06363 1.55455 A20 1.92475 -0.00241 0.00000 0.00161 0.00130 1.92605 A21 1.96309 0.00050 0.00000 0.06761 0.06772 2.03080 A22 1.73249 -0.00053 0.00000 0.00034 0.00093 1.73342 A23 1.97491 -0.00053 0.00000 0.00451 0.00074 1.97564 A24 2.14180 0.00236 0.00000 -0.01220 -0.01310 2.12870 A25 2.13779 -0.00146 0.00000 -0.01953 -0.02157 2.11622 A26 1.92492 -0.00386 0.00000 -0.00181 -0.00228 1.92264 A27 1.49009 0.00220 0.00000 0.06685 0.06795 1.55803 A28 1.49200 0.00110 0.00000 0.05048 0.05119 1.54319 A29 1.73316 -0.00130 0.00000 -0.00390 -0.00291 1.73025 A30 1.96206 0.00051 0.00000 0.07110 0.07109 2.03314 A31 1.21036 0.00099 0.00000 0.04499 0.04483 1.25519 A32 2.13787 -0.00136 0.00000 -0.01928 -0.02138 2.11649 A33 2.14177 0.00166 0.00000 -0.01388 -0.01539 2.12639 A34 1.97496 -0.00008 0.00000 0.00484 0.00110 1.97606 D1 1.34082 -0.00201 0.00000 0.01189 0.01270 1.35352 D2 -2.05710 -0.00020 0.00000 -0.08220 -0.08165 -2.13876 D3 -0.02501 -0.00054 0.00000 -0.00570 -0.00520 -0.03021 D4 -2.98513 -0.00206 0.00000 0.02171 0.02189 -2.96325 D5 -2.88580 -0.00248 0.00000 0.09446 0.09435 -2.79145 D6 0.43726 -0.00401 0.00000 0.12187 0.12144 0.55870 D7 1.91501 0.00188 0.00000 -0.00083 -0.00093 1.91408 D8 -1.04512 0.00036 0.00000 0.02657 0.02616 -1.01896 D9 -1.02213 0.00047 0.00000 -0.01562 -0.01599 -1.03812 D10 0.96241 -0.00018 0.00000 -0.02434 -0.02402 0.93839 D11 3.10941 -0.00141 0.00000 -0.02077 -0.02100 3.08841 D12 3.06072 -0.00109 0.00000 -0.00895 -0.00883 3.05189 D13 -1.23793 -0.00175 0.00000 -0.01767 -0.01686 -1.25480 D14 0.90907 -0.00298 0.00000 -0.01411 -0.01384 0.89523 D15 -2.13166 -0.00084 0.00000 -0.01674 -0.01840 -2.15006 D16 2.97026 0.00137 0.00000 -0.03174 -0.03197 2.93830 D17 -0.00047 0.00008 0.00000 -0.00297 -0.00297 -0.00344 D18 -0.00053 -0.00002 0.00000 -0.00246 -0.00240 -0.00293 D19 -2.97126 -0.00131 0.00000 0.02632 0.02659 -2.94467 D20 -0.43747 0.00458 0.00000 -0.11834 -0.11795 -0.55543 D21 2.98513 0.00138 0.00000 -0.02354 -0.02337 2.96176 D22 1.04535 -0.00055 0.00000 -0.02259 -0.02214 1.02321 D23 2.88565 0.00317 0.00000 -0.09146 -0.09146 2.79419 D24 0.02507 -0.00004 0.00000 0.00333 0.00312 0.02819 D25 -1.91471 -0.00197 0.00000 0.00428 0.00435 -1.91036 D26 -0.90795 0.00325 0.00000 0.00780 0.00773 -0.90022 D27 1.23884 0.00209 0.00000 0.01276 0.01200 1.25083 D28 -3.05969 0.00161 0.00000 0.00330 0.00398 -3.05571 D29 -3.10823 0.00152 0.00000 0.01469 0.01511 -3.09312 D30 -0.96144 0.00035 0.00000 0.01965 0.01937 -0.94207 D31 1.02322 -0.00013 0.00000 0.01019 0.01135 1.03457 D32 -0.00067 -0.00030 0.00000 0.00320 0.00317 0.00250 D33 0.46275 -0.00112 0.00000 0.00820 0.00788 0.47064 D34 -1.70541 0.00020 0.00000 -0.07169 -0.07141 -1.77682 D35 1.70831 -0.00083 0.00000 0.05989 0.05952 1.76783 D36 -0.46393 0.00030 0.00000 -0.00381 -0.00342 -0.46736 D37 -0.00051 -0.00051 0.00000 0.00119 0.00130 0.00078 D38 -2.16867 0.00080 0.00000 -0.07870 -0.07800 -2.24667 D39 1.24504 -0.00022 0.00000 0.05288 0.05294 1.29798 D40 -1.70924 0.00126 0.00000 -0.05131 -0.05095 -1.76019 D41 -1.24582 0.00044 0.00000 -0.04630 -0.04623 -1.29205 D42 2.86920 0.00176 0.00000 -0.12620 -0.12552 2.74368 D43 -0.00026 0.00073 0.00000 0.00539 0.00541 0.00515 D44 1.70498 -0.00041 0.00000 0.07497 0.07464 1.77962 D45 2.16840 -0.00123 0.00000 0.07997 0.07936 2.24776 D46 0.00024 0.00009 0.00000 0.00008 0.00007 0.00030 D47 -2.86923 -0.00093 0.00000 0.13167 0.13100 -2.73823 Item Value Threshold Converged? Maximum Force 0.031638 0.000450 NO RMS Force 0.005755 0.000300 NO Maximum Displacement 0.075901 0.001800 NO RMS Displacement 0.026886 0.001200 NO Predicted change in Energy= 4.380576D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394922 -1.410689 0.492388 2 1 0 -0.269088 -2.482137 0.384261 3 1 0 -0.046252 -1.042136 1.453229 4 6 0 -1.264558 -0.720808 -0.283018 5 1 0 -1.845120 -1.218006 -1.059613 6 6 0 -1.265121 0.719293 -0.283039 7 1 0 -1.843796 1.216005 -1.061350 8 6 0 -0.398844 1.409919 0.495200 9 1 0 -0.049094 1.043204 1.456122 10 1 0 -0.271053 2.481230 0.388112 11 6 0 1.457161 -0.674140 -0.232105 12 1 0 1.949195 -1.247172 0.546169 13 1 0 1.303717 -1.238727 -1.146716 14 6 0 1.457202 0.676540 -0.234069 15 1 0 1.303567 1.238624 -1.149970 16 1 0 1.954108 1.249825 0.541313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084217 0.000000 3 H 1.086562 1.807194 0.000000 4 C 1.354053 2.130376 2.145245 0.000000 5 H 2.132818 2.483280 3.095357 1.089660 0.000000 6 C 2.428036 3.418556 2.757336 1.440101 2.166240 7 H 3.378293 4.271505 3.827986 2.166232 2.434012 8 C 2.820613 3.895799 2.656072 2.427979 3.378631 9 H 2.658942 3.691248 2.085344 2.759293 3.829844 10 H 3.895286 4.963369 3.687698 3.419139 4.272931 11 C 2.120756 2.574626 2.288236 2.722595 3.447553 12 H 2.350429 2.544039 2.201502 3.360479 4.120221 13 H 2.366772 2.522633 2.936117 2.758669 3.150110 14 C 2.883510 3.652348 2.839225 3.059895 3.895659 15 H 3.549798 4.321015 3.714906 3.344584 3.994675 16 H 3.549460 4.346815 3.175865 3.862994 4.804923 6 7 8 9 10 6 C 0.000000 7 H 1.089659 0.000000 8 C 1.353904 2.132683 0.000000 9 H 2.146700 3.096528 1.086360 0.000000 10 H 2.131440 2.485006 1.084207 1.804946 0.000000 11 C 3.058605 3.893150 2.883926 2.840455 3.650719 12 H 3.858289 4.799807 3.546269 3.172853 4.342288 13 H 3.343458 3.992473 3.551046 3.716460 4.321305 14 C 2.723099 3.445578 2.124756 2.293494 2.575049 15 H 2.760332 3.148692 2.373632 2.942720 2.527685 16 H 3.365183 4.122348 2.358843 2.211874 2.547778 11 12 13 14 15 11 C 0.000000 12 H 1.084515 0.000000 13 H 1.085733 1.811787 0.000000 14 C 1.350681 2.133423 2.127141 0.000000 15 H 2.127142 3.077809 2.477353 1.085550 0.000000 16 H 2.132316 2.497006 3.076579 1.084799 1.812117 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385590 1.409966 0.495473 2 1 0 0.262526 2.481637 0.386367 3 1 0 0.025614 1.041551 1.452189 4 6 0 1.262886 0.719123 -0.270389 5 1 0 1.852855 1.215777 -1.040214 6 6 0 1.261369 -0.720977 -0.270979 7 1 0 1.848035 -1.218229 -1.042938 8 6 0 0.385406 -1.410646 0.497202 9 1 0 0.025411 -1.043792 1.454280 10 1 0 0.257279 -2.481729 0.388256 11 6 0 -1.459298 0.676379 -0.250078 12 1 0 -1.959218 1.249825 0.522847 13 1 0 -1.294772 1.241093 -1.162682 14 6 0 -1.461268 -0.674299 -0.252582 15 1 0 -1.298163 -1.236254 -1.166924 16 1 0 -1.967682 -1.247160 0.516939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4297267 3.8778428 2.4516794 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 144.3091216146 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\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000078 0.005620 0.000592 Ang= -0.65 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) = 0.114351634640 A.U. after 15 cycles NFock= 14 Conv=0.21D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002672190 -0.014010375 0.014388815 2 1 -0.000033124 -0.000120448 0.000142798 3 1 -0.000181827 0.000283293 0.000583455 4 6 -0.008914140 0.018213335 -0.010021374 5 1 -0.000330181 0.000073673 0.000130669 6 6 -0.008836050 -0.018139659 -0.009789297 7 1 -0.000374336 -0.000066009 0.000169012 8 6 -0.001997252 0.014195846 0.014149251 9 1 -0.000214677 -0.000557287 0.000490108 10 1 -0.000250525 0.000137693 0.000014390 11 6 0.013116510 -0.019311860 -0.005973979 12 1 -0.000051442 0.000054649 0.000631545 13 1 -0.000994529 -0.000315742 0.000037715 14 6 0.013431117 0.019113578 -0.005696468 15 1 -0.001151338 0.000368286 0.000123308 16 1 -0.000546017 0.000081027 0.000620051 ------------------------------------------------------------------- Cartesian Forces: Max 0.019311860 RMS 0.007898756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022717770 RMS 0.003790830 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02411 0.00185 0.00593 0.00820 0.01125 Eigenvalues --- 0.01209 0.01338 0.01524 0.01635 0.01868 Eigenvalues --- 0.02137 0.02308 0.02651 0.02710 0.03130 Eigenvalues --- 0.03507 0.04057 0.04332 0.04767 0.05515 Eigenvalues --- 0.05877 0.06208 0.06632 0.08095 0.09119 Eigenvalues --- 0.10607 0.10885 0.12174 0.21777 0.22639 Eigenvalues --- 0.24994 0.26060 0.26316 0.27098 0.27245 Eigenvalues --- 0.27349 0.27680 0.27897 0.36854 0.66925 Eigenvalues --- 0.69685 0.77466 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D6 D23 1 -0.51971 -0.49199 -0.24447 0.21849 -0.19849 D42 D47 D5 A6 D2 1 -0.18553 0.18252 0.17627 -0.15899 -0.13193 RFO step: Lambda0=3.459756912D-03 Lambda=-3.37375349D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.976 Iteration 1 RMS(Cart)= 0.02252887 RMS(Int)= 0.00111968 Iteration 2 RMS(Cart)= 0.00083863 RMS(Int)= 0.00066296 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00066296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04887 0.00010 0.00000 -0.00153 -0.00153 2.04734 R2 2.05331 -0.00001 0.00000 -0.00140 -0.00043 2.05288 R3 2.55879 0.01708 0.00000 0.04954 0.04961 2.60840 R4 4.00765 0.00916 0.00000 -0.12836 -0.12833 3.87932 R5 4.32414 0.00288 0.00000 0.03931 0.03854 4.36267 R6 4.16024 0.00182 0.00000 0.11903 0.11921 4.27945 R7 2.05916 0.00005 0.00000 0.00045 0.00045 2.05961 R8 2.72140 -0.00758 0.00000 -0.07069 -0.07055 2.65084 R9 2.05916 0.00005 0.00000 0.00050 0.00050 2.05966 R10 2.55851 0.01681 0.00000 0.04947 0.04954 2.60805 R11 2.05292 -0.00039 0.00000 -0.00046 0.00047 2.05340 R12 2.04885 0.00011 0.00000 -0.00178 -0.00178 2.04708 R13 4.01521 0.01020 0.00000 -0.13052 -0.13036 3.88485 R14 4.33408 0.00304 0.00000 0.04042 0.03983 4.37390 R15 2.04944 -0.00034 0.00000 -0.00131 -0.00125 2.04819 R16 2.05174 0.00027 0.00000 -0.00241 -0.00241 2.04933 R17 2.55242 0.02272 0.00000 0.05955 0.05941 2.61183 R18 2.05139 0.00025 0.00000 -0.00223 -0.00223 2.04916 R19 2.04997 0.00024 0.00000 -0.00155 -0.00155 2.04842 A1 1.96724 -0.00019 0.00000 0.00611 0.00475 1.97199 A2 2.11873 0.00033 0.00000 -0.01599 -0.01640 2.10232 A3 1.78011 -0.00021 0.00000 -0.00270 -0.00302 1.77709 A4 2.14084 0.00033 0.00000 -0.01722 -0.01903 2.12181 A5 1.76023 0.00135 0.00000 0.00252 0.00261 1.76283 A6 1.46552 0.00294 0.00000 -0.07109 -0.07096 1.39457 A7 2.11512 -0.00058 0.00000 -0.02084 -0.02078 2.09434 A8 2.10569 0.00149 0.00000 -0.00472 -0.00484 2.10085 A9 2.04437 -0.00067 0.00000 0.02552 0.02559 2.06996 A10 2.04436 -0.00063 0.00000 0.02547 0.02555 2.06990 A11 2.10580 0.00140 0.00000 -0.00475 -0.00487 2.10093 A12 2.11512 -0.00054 0.00000 -0.02081 -0.02075 2.09436 A13 2.14390 0.00042 0.00000 -0.01971 -0.02122 2.12268 A14 2.12078 0.00041 0.00000 -0.01633 -0.01683 2.10395 A15 1.75744 0.00141 0.00000 0.00132 0.00133 1.75877 A16 1.96380 -0.00025 0.00000 0.00829 0.00637 1.97017 A17 1.77644 -0.00032 0.00000 0.00016 0.00006 1.77649 A18 1.53834 -0.00040 0.00000 0.04528 0.04526 1.58360 A19 1.55455 0.00064 0.00000 0.04857 0.04953 1.60408 A20 1.92605 -0.00152 0.00000 -0.00316 -0.00325 1.92280 A21 2.03080 0.00005 0.00000 0.04776 0.04741 2.07821 A22 1.73342 -0.00052 0.00000 -0.00519 -0.00449 1.72893 A23 1.97564 -0.00022 0.00000 0.00925 0.00670 1.98234 A24 2.12870 0.00122 0.00000 -0.02407 -0.02467 2.10403 A25 2.11622 -0.00049 0.00000 -0.01694 -0.01820 2.09802 A26 1.92264 -0.00203 0.00000 0.00024 0.00003 1.92268 A27 1.55803 0.00072 0.00000 0.04763 0.04869 1.60673 A28 1.54319 0.00040 0.00000 0.03977 0.03985 1.58305 A29 1.73025 -0.00083 0.00000 -0.00551 -0.00470 1.72555 A30 2.03314 -0.00003 0.00000 0.04797 0.04755 2.08069 A31 1.25519 0.00036 0.00000 0.03988 0.04033 1.29552 A32 2.11649 -0.00044 0.00000 -0.01732 -0.01861 2.09788 A33 2.12639 0.00093 0.00000 -0.02228 -0.02305 2.10333 A34 1.97606 -0.00009 0.00000 0.00836 0.00624 1.98230 D1 1.35352 -0.00074 0.00000 0.03886 0.03938 1.39290 D2 -2.13876 0.00072 0.00000 -0.04506 -0.04490 -2.18365 D3 -0.03021 0.00004 0.00000 0.00766 0.00792 -0.02229 D4 -2.96325 -0.00127 0.00000 0.00489 0.00508 -2.95816 D5 -2.79145 -0.00145 0.00000 0.09446 0.09433 -2.69712 D6 0.55870 -0.00275 0.00000 0.09169 0.09150 0.65019 D7 1.91408 0.00092 0.00000 -0.00100 -0.00116 1.91291 D8 -1.01896 -0.00039 0.00000 -0.00377 -0.00400 -1.02296 D9 -1.03812 0.00011 0.00000 -0.02258 -0.02321 -1.06132 D10 0.93839 -0.00012 0.00000 -0.01681 -0.01663 0.92176 D11 3.08841 -0.00072 0.00000 -0.01496 -0.01525 3.07316 D12 3.05189 -0.00071 0.00000 -0.00505 -0.00516 3.04673 D13 -1.25480 -0.00095 0.00000 0.00072 0.00142 -1.25338 D14 0.89523 -0.00155 0.00000 0.00257 0.00280 0.89803 D15 -2.15006 -0.00055 0.00000 -0.02008 -0.02079 -2.17085 D16 2.93830 0.00127 0.00000 -0.00149 -0.00143 2.93687 D17 -0.00344 0.00000 0.00000 0.00134 0.00135 -0.00209 D18 -0.00293 0.00002 0.00000 0.00107 0.00109 -0.00184 D19 -2.94467 -0.00125 0.00000 0.00390 0.00387 -2.94080 D20 -0.55543 0.00299 0.00000 -0.09373 -0.09352 -0.64895 D21 2.96176 0.00111 0.00000 -0.00354 -0.00360 2.95816 D22 1.02321 0.00029 0.00000 0.00246 0.00265 1.02586 D23 2.79419 0.00168 0.00000 -0.09619 -0.09607 2.69812 D24 0.02819 -0.00021 0.00000 -0.00601 -0.00615 0.02204 D25 -1.91036 -0.00102 0.00000 -0.00001 0.00010 -1.91026 D26 -0.90022 0.00172 0.00000 -0.00790 -0.00806 -0.90828 D27 1.25083 0.00109 0.00000 -0.00619 -0.00668 1.24415 D28 -3.05571 0.00097 0.00000 -0.00054 -0.00023 -3.05594 D29 -3.09312 0.00084 0.00000 0.00933 0.00973 -3.08340 D30 -0.94207 0.00021 0.00000 0.01104 0.01111 -0.93096 D31 1.03457 0.00008 0.00000 0.01669 0.01756 1.05213 D32 0.00250 -0.00015 0.00000 0.00338 0.00340 0.00590 D33 0.47064 -0.00053 0.00000 -0.00051 -0.00170 0.46894 D34 -1.77682 0.00057 0.00000 -0.04873 -0.04900 -1.82581 D35 1.76783 -0.00061 0.00000 0.04329 0.04251 1.81035 D36 -0.46736 0.00011 0.00000 0.00599 0.00719 -0.46017 D37 0.00078 -0.00026 0.00000 0.00211 0.00209 0.00287 D38 -2.24667 0.00084 0.00000 -0.04612 -0.04521 -2.29188 D39 1.29798 -0.00034 0.00000 0.04590 0.04630 1.34428 D40 -1.76019 0.00083 0.00000 -0.04033 -0.03950 -1.79968 D41 -1.29205 0.00046 0.00000 -0.04422 -0.04460 -1.33665 D42 2.74368 0.00155 0.00000 -0.09244 -0.09190 2.65179 D43 0.00515 0.00037 0.00000 -0.00042 -0.00039 0.00476 D44 1.77962 -0.00065 0.00000 0.05450 0.05479 1.83441 D45 2.24776 -0.00102 0.00000 0.05062 0.04969 2.29745 D46 0.00030 0.00008 0.00000 0.00239 0.00239 0.00269 D47 -2.73823 -0.00110 0.00000 0.09441 0.09390 -2.64433 Item Value Threshold Converged? Maximum Force 0.022718 0.000450 NO RMS Force 0.003791 0.000300 NO Maximum Displacement 0.075217 0.001800 NO RMS Displacement 0.022538 0.001200 NO Predicted change in Energy= 1.742241D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.365276 -1.399302 0.493147 2 1 0 -0.245499 -2.469072 0.370620 3 1 0 -0.085999 -1.051854 1.483809 4 6 0 -1.260674 -0.701133 -0.291751 5 1 0 -1.837950 -1.222477 -1.055183 6 6 0 -1.261042 0.701632 -0.290775 7 1 0 -1.837217 1.223696 -1.054584 8 6 0 -0.367811 1.399170 0.496824 9 1 0 -0.088897 1.050607 1.487497 10 1 0 -0.247201 2.469043 0.377283 11 6 0 1.421990 -0.690895 -0.226583 12 1 0 1.962438 -1.238870 0.536556 13 1 0 1.306938 -1.239336 -1.155037 14 6 0 1.419927 0.691220 -0.230503 15 1 0 1.300743 1.233855 -1.161738 16 1 0 1.962634 1.244539 0.527332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083405 0.000000 3 H 1.086337 1.809181 0.000000 4 C 1.380304 2.143577 2.157656 0.000000 5 H 2.144145 2.474432 3.089486 1.089898 0.000000 6 C 2.414716 3.394427 2.757642 1.402765 2.149265 7 H 3.382632 4.266300 3.832536 2.149252 2.446174 8 C 2.798476 3.872232 2.657269 2.414607 3.382760 9 H 2.658415 3.695954 2.102465 2.758147 3.832925 10 H 3.871880 4.938120 3.694198 3.394812 4.267290 11 C 2.052845 2.509798 2.308628 2.683475 3.405344 12 H 2.333640 2.532966 2.264587 3.371009 4.120298 13 H 2.353380 2.499987 2.989804 2.761803 3.146518 14 C 2.842693 3.622490 2.871408 3.021261 3.867312 15 H 3.528141 4.295422 3.761175 3.325946 3.987019 16 H 3.522815 4.323345 3.222602 3.853083 4.799475 6 7 8 9 10 6 C 0.000000 7 H 1.089923 0.000000 8 C 1.380121 2.144018 0.000000 9 H 2.158231 3.090107 1.086611 0.000000 10 H 2.144275 2.475739 1.083266 1.808203 0.000000 11 C 3.023560 3.869584 2.845185 2.872922 3.624371 12 H 3.852382 4.799306 3.520070 3.217758 4.319316 13 H 3.332991 3.995289 3.534847 3.764994 4.302956 14 C 2.681667 3.401710 2.055775 2.314570 2.511848 15 H 2.757641 3.139806 2.358438 2.997186 2.508068 16 H 3.369887 4.116037 2.335769 2.273391 2.530869 11 12 13 14 15 11 C 0.000000 12 H 1.083855 0.000000 13 H 1.084459 1.814158 0.000000 14 C 1.382121 2.146612 2.143496 0.000000 15 H 2.143333 3.071874 2.473209 1.084369 0.000000 16 H 2.146296 2.483426 3.070821 1.083978 1.814158 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.336148 1.402618 0.498811 2 1 0 0.207574 2.471201 0.374848 3 1 0 0.043355 1.051590 1.484296 4 6 0 1.252070 0.714221 -0.270888 5 1 0 1.837095 1.242009 -1.023923 6 6 0 1.266764 -0.688467 -0.270714 7 1 0 1.861363 -1.204045 -1.024746 8 6 0 0.367231 -1.395684 0.500920 9 1 0 0.067686 -1.050733 1.486822 10 1 0 0.259651 -2.466643 0.378695 11 6 0 -1.431075 0.676537 -0.252124 12 1 0 -1.990207 1.218389 0.501871 13 1 0 -1.305605 1.226824 -1.178133 14 6 0 -1.414813 -0.705481 -0.256804 15 1 0 -1.274009 -1.246170 -1.186151 16 1 0 -1.964852 -1.264885 0.491215 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4570960 3.9700304 2.5035502 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 144.6547510991 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\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000090 0.003396 -0.005704 Ang= -0.76 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) = 0.111205866732 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023379604 -0.003464587 0.003424193 2 1 -0.000624262 -0.000467000 0.000521246 3 1 -0.001965199 -0.000349964 0.001524616 4 6 -0.009849313 0.013874522 -0.010038752 5 1 -0.001103443 -0.000164927 0.000739258 6 6 -0.009891984 -0.013850177 -0.009969125 7 1 -0.001142443 0.000165867 0.000764209 8 6 0.023653240 0.003435657 0.003443802 9 1 -0.001871421 0.000251096 0.001241317 10 1 -0.000681019 0.000487269 0.000404539 11 6 -0.013227062 -0.024627478 0.005102196 12 1 0.002124542 0.000165398 -0.000213152 13 1 0.001160985 0.000054439 -0.001039548 14 6 -0.012915460 0.024626604 0.005288770 15 1 0.001047168 -0.000013837 -0.000983206 16 1 0.001906067 -0.000122881 -0.000210364 ------------------------------------------------------------------- Cartesian Forces: Max 0.024627478 RMS 0.008625562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020339378 RMS 0.003553914 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.08214 0.00185 0.00673 0.00839 0.01154 Eigenvalues --- 0.01254 0.01429 0.01532 0.01691 0.01881 Eigenvalues --- 0.02133 0.02320 0.02642 0.02942 0.03168 Eigenvalues --- 0.03500 0.04073 0.04318 0.04853 0.05504 Eigenvalues --- 0.05856 0.06333 0.06765 0.08059 0.09146 Eigenvalues --- 0.10661 0.10890 0.12164 0.21693 0.22573 Eigenvalues --- 0.24958 0.26059 0.26305 0.27089 0.27238 Eigenvalues --- 0.27327 0.27679 0.27891 0.36308 0.66909 Eigenvalues --- 0.69409 0.74787 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D6 1 -0.54637 -0.50745 -0.22403 -0.20437 0.19226 D5 A6 D42 D47 R8 1 0.17502 -0.17336 -0.15066 0.14638 -0.13560 RFO step: Lambda0=5.503858463D-03 Lambda=-1.72060895D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01788407 RMS(Int)= 0.00042283 Iteration 2 RMS(Cart)= 0.00033735 RMS(Int)= 0.00023223 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00023223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04734 0.00033 0.00000 -0.00233 -0.00233 2.04501 R2 2.05288 0.00074 0.00000 -0.00138 -0.00121 2.05166 R3 2.60840 0.01656 0.00000 -0.00457 -0.00455 2.60385 R4 3.87932 -0.00947 0.00000 0.12187 0.12184 4.00115 R5 4.36267 -0.00199 0.00000 0.04308 0.04307 4.40574 R6 4.27945 0.00005 0.00000 0.01519 0.01514 4.29459 R7 2.05961 0.00015 0.00000 0.00041 0.00041 2.06002 R8 2.65084 -0.00536 0.00000 0.01288 0.01292 2.66376 R9 2.05966 0.00015 0.00000 0.00041 0.00041 2.06007 R10 2.60805 0.01666 0.00000 -0.00437 -0.00436 2.60369 R11 2.05340 0.00099 0.00000 -0.00169 -0.00150 2.05190 R12 2.04708 0.00036 0.00000 -0.00225 -0.00225 2.04483 R13 3.88485 -0.01047 0.00000 0.12006 0.12014 4.00499 R14 4.37390 -0.00118 0.00000 0.03289 0.03271 4.40662 R15 2.04819 0.00139 0.00000 -0.00093 -0.00095 2.04724 R16 2.04933 0.00074 0.00000 -0.00147 -0.00147 2.04786 R17 2.61183 0.02034 0.00000 -0.00584 -0.00588 2.60595 R18 2.04916 0.00072 0.00000 -0.00139 -0.00139 2.04777 R19 2.04842 0.00074 0.00000 -0.00146 -0.00146 2.04696 A1 1.97199 -0.00032 0.00000 0.00610 0.00581 1.97780 A2 2.10232 0.00032 0.00000 0.00921 0.00910 2.11142 A3 1.77709 0.00033 0.00000 0.00704 0.00704 1.78413 A4 2.12181 -0.00083 0.00000 0.00506 0.00420 2.12601 A5 1.76283 -0.00158 0.00000 -0.01869 -0.01869 1.74415 A6 1.39457 -0.00309 0.00000 0.03095 0.03111 1.42568 A7 2.09434 -0.00005 0.00000 0.00149 0.00145 2.09578 A8 2.10085 0.00042 0.00000 0.00957 0.00936 2.11021 A9 2.06996 -0.00029 0.00000 -0.00650 -0.00655 2.06341 A10 2.06990 -0.00035 0.00000 -0.00655 -0.00658 2.06332 A11 2.10093 0.00054 0.00000 0.00973 0.00952 2.11044 A12 2.09436 -0.00010 0.00000 0.00142 0.00138 2.09575 A13 2.12268 -0.00147 0.00000 0.00346 0.00282 2.12549 A14 2.10395 0.00005 0.00000 0.00781 0.00773 2.11168 A15 1.75877 -0.00154 0.00000 -0.01650 -0.01651 1.74226 A16 1.97017 0.00010 0.00000 0.00904 0.00852 1.97870 A17 1.77649 0.00060 0.00000 0.00940 0.00935 1.78584 A18 1.58360 0.00107 0.00000 -0.01870 -0.01866 1.56494 A19 1.60408 0.00023 0.00000 -0.03301 -0.03279 1.57130 A20 1.92280 -0.00012 0.00000 -0.00384 -0.00383 1.91897 A21 2.07821 0.00073 0.00000 -0.03660 -0.03672 2.04149 A22 1.72893 -0.00057 0.00000 -0.00448 -0.00422 1.72471 A23 1.98234 0.00034 0.00000 0.00929 0.00842 1.99076 A24 2.10403 -0.00087 0.00000 0.00650 0.00626 2.11029 A25 2.09802 0.00004 0.00000 0.00993 0.00933 2.10735 A26 1.92268 0.00015 0.00000 -0.00322 -0.00330 1.91938 A27 1.60673 0.00015 0.00000 -0.03619 -0.03590 1.57083 A28 1.58305 0.00064 0.00000 -0.01947 -0.01932 1.56372 A29 1.72555 -0.00055 0.00000 -0.00298 -0.00263 1.72293 A30 2.08069 0.00069 0.00000 -0.03896 -0.03912 2.04157 A31 1.29552 0.00069 0.00000 -0.01363 -0.01369 1.28183 A32 2.09788 0.00000 0.00000 0.01025 0.00958 2.10746 A33 2.10333 -0.00061 0.00000 0.00786 0.00747 2.11081 A34 1.98230 0.00020 0.00000 0.00918 0.00831 1.99061 D1 1.39290 0.00122 0.00000 -0.00513 -0.00515 1.38775 D2 -2.18365 -0.00064 0.00000 0.04514 0.04512 -2.13853 D3 -0.02229 0.00013 0.00000 0.01034 0.01041 -0.01187 D4 -2.95816 -0.00027 0.00000 -0.01454 -0.01458 -2.97275 D5 -2.69712 0.00231 0.00000 -0.04275 -0.04272 -2.73984 D6 0.65019 0.00191 0.00000 -0.06763 -0.06772 0.58247 D7 1.91291 -0.00044 0.00000 0.00988 0.00979 1.92270 D8 -1.02296 -0.00083 0.00000 -0.01499 -0.01521 -1.03817 D9 -1.06132 -0.00032 0.00000 0.00744 0.00733 -1.05399 D10 0.92176 0.00008 0.00000 0.01501 0.01502 0.93678 D11 3.07316 0.00019 0.00000 0.00965 0.00959 3.08275 D12 3.04673 -0.00017 0.00000 0.00198 0.00205 3.04878 D13 -1.25338 0.00022 0.00000 0.00955 0.00973 -1.24364 D14 0.89803 0.00033 0.00000 0.00419 0.00431 0.90234 D15 -2.17085 -0.00022 0.00000 0.01235 0.01191 -2.15894 D16 2.93687 0.00043 0.00000 0.02817 0.02818 2.96505 D17 -0.00209 -0.00002 0.00000 0.00238 0.00239 0.00030 D18 -0.00184 0.00002 0.00000 0.00274 0.00275 0.00091 D19 -2.94080 -0.00044 0.00000 -0.02305 -0.02305 -2.96384 D20 -0.64895 -0.00259 0.00000 0.06856 0.06862 -0.58033 D21 2.95816 0.00075 0.00000 0.01458 0.01465 2.97281 D22 1.02586 0.00107 0.00000 0.01123 0.01148 1.03734 D23 2.69812 -0.00302 0.00000 0.04331 0.04325 2.74137 D24 0.02204 0.00032 0.00000 -0.01066 -0.01073 0.01132 D25 -1.91026 0.00064 0.00000 -0.01402 -0.01389 -1.92415 D26 -0.90828 -0.00043 0.00000 0.00160 0.00151 -0.90677 D27 1.24415 -0.00032 0.00000 -0.00477 -0.00493 1.23922 D28 -3.05594 -0.00009 0.00000 0.00250 0.00260 -3.05335 D29 -3.08340 -0.00012 0.00000 -0.00407 -0.00397 -3.08736 D30 -0.93096 0.00000 0.00000 -0.01045 -0.01041 -0.94137 D31 1.05213 0.00023 0.00000 -0.00317 -0.00288 1.04925 D32 0.00590 0.00011 0.00000 -0.00314 -0.00312 0.00278 D33 0.46894 0.00025 0.00000 -0.00870 -0.00882 0.46013 D34 -1.82581 -0.00019 0.00000 0.03978 0.03983 -1.78598 D35 1.81035 0.00071 0.00000 -0.02605 -0.02614 1.78421 D36 -0.46017 -0.00017 0.00000 0.00432 0.00443 -0.45573 D37 0.00287 -0.00003 0.00000 -0.00125 -0.00126 0.00161 D38 -2.29188 -0.00047 0.00000 0.04723 0.04739 -2.24449 D39 1.34428 0.00044 0.00000 -0.01859 -0.01858 1.32570 D40 -1.79968 -0.00072 0.00000 0.01994 0.02004 -1.77965 D41 -1.33665 -0.00058 0.00000 0.01437 0.01434 -1.32230 D42 2.65179 -0.00102 0.00000 0.06285 0.06299 2.71478 D43 0.00476 -0.00011 0.00000 -0.00297 -0.00298 0.00178 D44 1.83441 0.00034 0.00000 -0.04258 -0.04262 1.79179 D45 2.29745 0.00047 0.00000 -0.04815 -0.04831 2.24914 D46 0.00269 0.00004 0.00000 0.00033 0.00034 0.00303 D47 -2.64433 0.00094 0.00000 -0.06549 -0.06563 -2.70997 Item Value Threshold Converged? Maximum Force 0.020339 0.000450 NO RMS Force 0.003554 0.000300 NO Maximum Displacement 0.069252 0.001800 NO RMS Displacement 0.017876 0.001200 NO Predicted change in Energy= 2.051034D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389068 -1.412354 0.503383 2 1 0 -0.276919 -2.483060 0.393354 3 1 0 -0.080054 -1.045700 1.477451 4 6 0 -1.259766 -0.704611 -0.296360 5 1 0 -1.840610 -1.220002 -1.061435 6 6 0 -1.260638 0.704989 -0.295400 7 1 0 -1.842858 1.220624 -1.059304 8 6 0 -0.390749 1.412948 0.504889 9 1 0 -0.079680 1.044127 1.477620 10 1 0 -0.279996 2.483857 0.396373 11 6 0 1.457674 -0.689607 -0.238387 12 1 0 1.977529 -1.244558 0.533257 13 1 0 1.306867 -1.245054 -1.156589 14 6 0 1.456574 0.689401 -0.240449 15 1 0 1.302115 1.241933 -1.159749 16 1 0 1.976680 1.247892 0.528260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082171 0.000000 3 H 1.085694 1.811084 0.000000 4 C 1.377898 2.145826 2.157420 0.000000 5 H 2.143042 2.481301 3.094491 1.090113 0.000000 6 C 2.425043 3.406720 2.757116 1.409601 2.151457 7 H 3.389406 4.275471 3.831296 2.151421 2.440627 8 C 2.825303 3.899266 2.662209 2.425128 3.389379 9 H 2.660669 3.695346 2.089827 2.756391 3.830659 10 H 3.899207 4.966919 3.696820 3.406781 4.275428 11 C 2.117320 2.573788 2.331418 2.718100 3.440553 12 H 2.372726 2.576042 2.272597 3.385245 4.137853 13 H 2.379011 2.538377 2.983531 2.760376 3.149014 14 C 2.894315 3.670315 2.884958 3.053670 3.897596 15 H 3.559684 4.333711 3.754794 3.331323 3.993433 16 H 3.560097 4.360838 3.223614 3.868701 4.815530 6 7 8 9 10 6 C 0.000000 7 H 1.090141 0.000000 8 C 1.377815 2.142968 0.000000 9 H 2.157145 3.094500 1.085817 0.000000 10 H 2.145828 2.481389 1.082076 1.811642 0.000000 11 C 3.055711 3.900820 2.896526 2.883396 3.673321 12 H 3.869513 4.817544 3.559759 3.219008 4.360761 13 H 3.337124 4.001224 3.564741 3.755252 4.339885 14 C 2.717812 3.440780 2.119352 2.331881 2.577070 15 H 2.757374 3.146649 2.380348 2.983991 2.543023 16 H 3.384285 4.136420 2.373291 2.274076 2.576353 11 12 13 14 15 11 C 0.000000 12 H 1.083353 0.000000 13 H 1.083679 1.818067 0.000000 14 C 1.379010 2.147141 2.145656 0.000000 15 H 2.145683 3.083033 2.486993 1.083633 0.000000 16 H 2.147327 2.492456 3.082555 1.083206 1.817814 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.369177 1.415470 0.507427 2 1 0 0.249022 2.485233 0.396682 3 1 0 0.054317 1.045865 1.478502 4 6 0 1.253131 0.715386 -0.284476 5 1 0 1.836624 1.235935 -1.044022 6 6 0 1.265879 -0.694158 -0.283920 7 1 0 1.859429 -1.204585 -1.042584 8 6 0 0.394663 -1.409718 0.508123 9 1 0 0.071560 -1.043891 1.478058 10 1 0 0.293946 -2.481482 0.398279 11 6 0 -1.464504 0.677459 -0.251519 12 1 0 -1.996096 1.227724 0.515470 13 1 0 -1.309943 1.234496 -1.168132 14 6 0 -1.451758 -0.701490 -0.253974 15 1 0 -1.284195 -1.252361 -1.171974 16 1 0 -1.974188 -1.264628 0.509753 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3982011 3.8640454 2.4521314 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 144.0335899055 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\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000104 -0.004490 0.000944 Ang= 0.53 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) = 0.112870431088 A.U. after 15 cycles NFock= 14 Conv=0.50D-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 -0.000420889 -0.000780402 0.001237488 2 1 0.000147899 0.000100863 -0.000046312 3 1 0.000132313 0.000043866 -0.000103763 4 6 -0.000699816 -0.002213657 -0.000631121 5 1 0.000060379 -0.000053780 -0.000096151 6 6 -0.000772218 0.002247761 -0.000640862 7 1 0.000071681 0.000053691 -0.000107621 8 6 -0.000403159 0.000577639 0.001272684 9 1 0.000124305 0.000063446 -0.000138186 10 1 0.000196374 -0.000115142 -0.000040168 11 6 0.001437741 -0.001361584 -0.000522307 12 1 -0.000349972 0.000014513 0.000013903 13 1 -0.000332831 0.000044831 0.000156796 14 6 0.001475704 0.001429642 -0.000573822 15 1 -0.000284085 -0.000047869 0.000131904 16 1 -0.000383427 -0.000003818 0.000087538 ------------------------------------------------------------------- Cartesian Forces: Max 0.002247761 RMS 0.000732192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002556549 RMS 0.000368817 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09145 0.00187 0.00680 0.00853 0.01152 Eigenvalues --- 0.01227 0.01409 0.01531 0.01655 0.01871 Eigenvalues --- 0.02136 0.02384 0.02647 0.02905 0.03199 Eigenvalues --- 0.03520 0.04083 0.04327 0.04882 0.05515 Eigenvalues --- 0.05866 0.06357 0.06747 0.08090 0.09258 Eigenvalues --- 0.10646 0.10894 0.12175 0.21742 0.22610 Eigenvalues --- 0.24976 0.26059 0.26318 0.27095 0.27239 Eigenvalues --- 0.27317 0.27680 0.27889 0.36552 0.66923 Eigenvalues --- 0.69343 0.74174 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D6 1 0.54636 0.50902 0.22294 0.20267 -0.19191 D5 A6 D42 D47 R8 1 -0.17354 0.17270 0.15309 -0.14966 0.14808 RFO step: Lambda0=1.511464257D-05 Lambda=-3.96268101D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00397501 RMS(Int)= 0.00001244 Iteration 2 RMS(Cart)= 0.00001197 RMS(Int)= 0.00000549 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04501 -0.00008 0.00000 -0.00046 -0.00046 2.04455 R2 2.05166 -0.00004 0.00000 -0.00011 -0.00009 2.05157 R3 2.60385 0.00099 0.00000 0.00318 0.00318 2.60703 R4 4.00115 0.00080 0.00000 -0.00518 -0.00518 3.99597 R5 4.40574 0.00020 0.00000 0.01002 0.01002 4.41576 R6 4.29459 -0.00004 0.00000 0.01622 0.01622 4.31080 R7 2.06002 0.00006 0.00000 -0.00104 -0.00104 2.05898 R8 2.66376 0.00256 0.00000 0.00495 0.00495 2.66871 R9 2.06007 0.00006 0.00000 -0.00106 -0.00106 2.05901 R10 2.60369 0.00099 0.00000 0.00320 0.00320 2.60689 R11 2.05190 -0.00011 0.00000 -0.00042 -0.00042 2.05148 R12 2.04483 -0.00009 0.00000 -0.00031 -0.00031 2.04452 R13 4.00499 0.00078 0.00000 -0.00716 -0.00716 3.99784 R14 4.40662 0.00008 0.00000 0.00582 0.00581 4.41243 R15 2.04724 -0.00021 0.00000 -0.00097 -0.00097 2.04627 R16 2.04786 -0.00011 0.00000 -0.00058 -0.00058 2.04727 R17 2.60595 0.00165 0.00000 0.00452 0.00452 2.61047 R18 2.04777 -0.00010 0.00000 -0.00055 -0.00055 2.04722 R19 2.04696 -0.00012 0.00000 -0.00079 -0.00079 2.04617 A1 1.97780 0.00006 0.00000 0.00113 0.00114 1.97894 A2 2.11142 -0.00008 0.00000 -0.00027 -0.00027 2.11115 A3 1.78413 -0.00007 0.00000 -0.00473 -0.00474 1.77940 A4 2.12601 0.00009 0.00000 -0.00184 -0.00184 2.12416 A5 1.74415 0.00015 0.00000 -0.00036 -0.00036 1.74378 A6 1.42568 0.00021 0.00000 -0.00993 -0.00992 1.41576 A7 2.09578 0.00006 0.00000 0.00184 0.00184 2.09763 A8 2.11021 -0.00022 0.00000 -0.00413 -0.00413 2.10608 A9 2.06341 0.00015 0.00000 0.00201 0.00201 2.06543 A10 2.06332 0.00016 0.00000 0.00205 0.00205 2.06537 A11 2.11044 -0.00025 0.00000 -0.00422 -0.00422 2.10622 A12 2.09575 0.00007 0.00000 0.00181 0.00181 2.09756 A13 2.12549 0.00018 0.00000 -0.00023 -0.00024 2.12526 A14 2.11168 -0.00005 0.00000 -0.00044 -0.00044 2.11124 A15 1.74226 0.00019 0.00000 0.00156 0.00156 1.74382 A16 1.97870 -0.00002 0.00000 -0.00007 -0.00006 1.97864 A17 1.78584 -0.00017 0.00000 -0.00613 -0.00613 1.77971 A18 1.56494 -0.00014 0.00000 0.00009 0.00009 1.56503 A19 1.57130 -0.00011 0.00000 0.00200 0.00201 1.57331 A20 1.91897 0.00008 0.00000 -0.00101 -0.00102 1.91794 A21 2.04149 -0.00014 0.00000 0.00214 0.00212 2.04362 A22 1.72471 0.00005 0.00000 -0.00391 -0.00390 1.72081 A23 1.99076 0.00002 0.00000 0.00178 0.00177 1.99254 A24 2.11029 -0.00003 0.00000 -0.00017 -0.00017 2.11012 A25 2.10735 0.00007 0.00000 -0.00185 -0.00185 2.10550 A26 1.91938 0.00001 0.00000 -0.00184 -0.00185 1.91753 A27 1.57083 -0.00008 0.00000 0.00139 0.00140 1.57223 A28 1.56372 -0.00012 0.00000 0.00068 0.00068 1.56440 A29 1.72293 0.00003 0.00000 -0.00211 -0.00210 1.72082 A30 2.04157 -0.00013 0.00000 0.00118 0.00117 2.04273 A31 1.28183 -0.00010 0.00000 0.00141 0.00140 1.28323 A32 2.10746 0.00007 0.00000 -0.00168 -0.00168 2.10577 A33 2.11081 -0.00001 0.00000 -0.00049 -0.00049 2.11032 A34 1.99061 0.00001 0.00000 0.00233 0.00233 1.99294 D1 1.38775 -0.00015 0.00000 -0.00306 -0.00305 1.38470 D2 -2.13853 0.00002 0.00000 -0.00569 -0.00569 -2.14422 D3 -0.01187 0.00003 0.00000 0.00072 0.00073 -0.01115 D4 -2.97275 0.00009 0.00000 0.00231 0.00232 -2.97043 D5 -2.73984 -0.00019 0.00000 0.00330 0.00330 -2.73654 D6 0.58247 -0.00013 0.00000 0.00489 0.00489 0.58736 D7 1.92270 0.00002 0.00000 -0.00550 -0.00550 1.91720 D8 -1.03817 0.00007 0.00000 -0.00391 -0.00391 -1.04208 D9 -1.05399 0.00003 0.00000 0.00527 0.00528 -1.04871 D10 0.93678 0.00005 0.00000 0.00704 0.00704 0.94382 D11 3.08275 0.00010 0.00000 0.00565 0.00566 3.08841 D12 3.04878 0.00008 0.00000 0.00743 0.00743 3.05621 D13 -1.24364 0.00010 0.00000 0.00919 0.00920 -1.23444 D14 0.90234 0.00015 0.00000 0.00781 0.00781 0.91015 D15 -2.15894 0.00008 0.00000 0.00734 0.00733 -2.15161 D16 2.96505 -0.00007 0.00000 -0.00172 -0.00172 2.96333 D17 0.00030 0.00001 0.00000 0.00037 0.00037 0.00066 D18 0.00091 -0.00001 0.00000 -0.00015 -0.00015 0.00075 D19 -2.96384 0.00007 0.00000 0.00193 0.00193 -2.96191 D20 -0.58033 0.00015 0.00000 -0.00538 -0.00538 -0.58571 D21 2.97281 -0.00016 0.00000 -0.00321 -0.00321 2.96960 D22 1.03734 -0.00005 0.00000 0.00346 0.00346 1.04080 D23 2.74137 0.00023 0.00000 -0.00326 -0.00327 2.73810 D24 0.01132 -0.00009 0.00000 -0.00109 -0.00109 0.01022 D25 -1.92415 0.00002 0.00000 0.00557 0.00558 -1.91857 D26 -0.90677 -0.00015 0.00000 -0.00276 -0.00276 -0.90953 D27 1.23922 -0.00010 0.00000 -0.00443 -0.00443 1.23479 D28 -3.05335 -0.00009 0.00000 -0.00211 -0.00211 -3.05545 D29 -3.08736 -0.00010 0.00000 -0.00066 -0.00066 -3.08802 D30 -0.94137 -0.00006 0.00000 -0.00232 -0.00233 -0.94370 D31 1.04925 -0.00004 0.00000 0.00000 0.00000 1.04924 D32 0.00278 -0.00001 0.00000 -0.00300 -0.00300 -0.00023 D33 0.46013 -0.00005 0.00000 -0.00407 -0.00407 0.45605 D34 -1.78598 0.00004 0.00000 -0.00265 -0.00266 -1.78864 D35 1.78421 -0.00016 0.00000 -0.00365 -0.00366 1.78055 D36 -0.45573 0.00004 0.00000 -0.00026 -0.00025 -0.45598 D37 0.00161 0.00000 0.00000 -0.00133 -0.00132 0.00029 D38 -2.24449 0.00010 0.00000 0.00009 0.00010 -2.24440 D39 1.32570 -0.00011 0.00000 -0.00091 -0.00090 1.32479 D40 -1.77965 0.00012 0.00000 -0.00233 -0.00232 -1.78197 D41 -1.32230 0.00008 0.00000 -0.00340 -0.00339 -1.32570 D42 2.71478 0.00018 0.00000 -0.00198 -0.00198 2.71280 D43 0.00178 -0.00003 0.00000 -0.00298 -0.00298 -0.00120 D44 1.79179 -0.00006 0.00000 -0.00209 -0.00209 1.78970 D45 2.24914 -0.00010 0.00000 -0.00316 -0.00316 2.24598 D46 0.00303 0.00000 0.00000 -0.00174 -0.00174 0.00129 D47 -2.70997 -0.00021 0.00000 -0.00275 -0.00274 -2.71271 Item Value Threshold Converged? Maximum Force 0.002557 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.013364 0.001800 NO RMS Displacement 0.003975 0.001200 NO Predicted change in Energy=-1.228231D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387400 -1.409851 0.506286 2 1 0 -0.270442 -2.480002 0.398277 3 1 0 -0.085480 -1.039605 1.481165 4 6 0 -1.260267 -0.706565 -0.297913 5 1 0 -1.837935 -1.224012 -1.063219 6 6 0 -1.261219 0.705655 -0.297609 7 1 0 -1.840189 1.222604 -1.062294 8 6 0 -0.388888 1.409901 0.506202 9 1 0 -0.083944 1.040024 1.480222 10 1 0 -0.272924 2.480130 0.398036 11 6 0 1.455496 -0.690349 -0.240366 12 1 0 1.976989 -1.246380 0.528671 13 1 0 1.301702 -1.242475 -1.159712 14 6 0 1.455405 0.691055 -0.240429 15 1 0 1.300385 1.243314 -1.159455 16 1 0 1.975815 1.247382 0.529051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081929 0.000000 3 H 1.085646 1.811520 0.000000 4 C 1.379581 2.146978 2.157814 0.000000 5 H 2.145213 2.484052 3.094996 1.089563 0.000000 6 C 2.425938 3.407977 2.755419 1.412220 2.154618 7 H 3.391291 4.278629 3.829592 2.154595 2.446617 8 C 2.819753 3.893203 2.653807 2.425970 3.391213 9 H 2.653775 3.687272 2.079629 2.756098 3.830332 10 H 3.893170 4.960133 3.687388 3.407963 4.278457 11 C 2.114577 2.567019 2.336719 2.716421 3.436361 12 H 2.370139 2.567055 2.281179 3.384445 4.133795 13 H 2.378367 2.535831 2.989927 2.755645 3.141174 14 C 2.892632 3.666347 2.886762 3.054754 3.897507 15 H 3.558454 4.330948 3.755691 3.331850 3.993246 16 H 3.556148 4.353868 3.222695 3.869626 4.815372 6 7 8 9 10 6 C 0.000000 7 H 1.089580 0.000000 8 C 1.379506 2.145119 0.000000 9 H 2.158348 3.095500 1.085594 0.000000 10 H 2.146953 2.484000 1.081913 1.811282 0.000000 11 C 3.054938 3.898268 2.893124 2.885220 3.667006 12 H 3.870293 4.816420 3.557205 3.221884 4.355003 13 H 3.332716 3.994694 3.559278 3.754873 4.331721 14 C 2.717265 3.437870 2.115565 2.334956 2.568181 15 H 2.755661 3.142144 2.378194 2.987572 2.535901 16 H 3.384557 4.134595 2.370391 2.278229 2.567812 11 12 13 14 15 11 C 0.000000 12 H 1.082840 0.000000 13 H 1.083371 1.818424 0.000000 14 C 1.381404 2.148771 2.146449 0.000000 15 H 2.146588 3.083203 2.485790 1.083342 0.000000 16 H 2.148846 2.493763 3.083138 1.082786 1.818592 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.376817 1.410458 0.510233 2 1 0 0.259057 2.480418 0.401210 3 1 0 0.066400 1.039612 1.482212 4 6 0 1.258380 0.708728 -0.285798 5 1 0 1.842318 1.227225 -1.045617 6 6 0 1.261731 -0.703488 -0.285589 7 1 0 1.848723 -1.219384 -1.044850 8 6 0 0.383101 -1.409288 0.509957 9 1 0 0.068410 -1.040016 1.481102 10 1 0 0.269977 -2.479702 0.400630 11 6 0 -1.457772 0.687891 -0.253717 12 1 0 -1.987396 1.242966 0.510437 13 1 0 -1.296303 1.240359 -1.171541 14 6 0 -1.455331 -0.693511 -0.253881 15 1 0 -1.290762 -1.245424 -1.171453 16 1 0 -1.981985 -1.250791 0.510646 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3988643 3.8652774 2.4558525 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 144.0415498094 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\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000068 0.000170 0.003319 Ang= 0.38 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) = 0.112862972952 A.U. after 13 cycles NFock= 12 Conv=0.95D-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 -0.000093308 -0.000130805 0.000048114 2 1 -0.000023887 -0.000018554 0.000040532 3 1 0.000220641 0.000003024 -0.000115842 4 6 -0.000070066 0.000951734 -0.000044057 5 1 0.000029406 0.000027806 -0.000019014 6 6 -0.000062669 -0.000946870 -0.000035114 7 1 0.000034743 -0.000025618 -0.000019182 8 6 -0.000021398 0.000149811 0.000039842 9 1 0.000096077 -0.000022125 -0.000076710 10 1 -0.000050409 0.000027984 0.000038758 11 6 0.000179732 -0.000242429 0.000000363 12 1 -0.000101912 -0.000009605 0.000060695 13 1 -0.000103238 -0.000025004 0.000024564 14 6 0.000082207 0.000230517 -0.000000084 15 1 -0.000053651 0.000016713 0.000016450 16 1 -0.000062269 0.000013421 0.000040685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951734 RMS 0.000211270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000809950 RMS 0.000095359 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09168 0.00030 0.00689 0.00832 0.01158 Eigenvalues --- 0.01249 0.01402 0.01531 0.01707 0.01936 Eigenvalues --- 0.02135 0.02396 0.02660 0.02883 0.03194 Eigenvalues --- 0.03537 0.04072 0.04326 0.04862 0.05515 Eigenvalues --- 0.05871 0.06354 0.06723 0.08087 0.09437 Eigenvalues --- 0.10651 0.10893 0.12177 0.21734 0.22603 Eigenvalues --- 0.24986 0.26060 0.26385 0.27095 0.27239 Eigenvalues --- 0.27306 0.27680 0.27886 0.37653 0.66922 Eigenvalues --- 0.69348 0.74064 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D6 1 -0.54662 -0.50890 -0.22231 -0.20135 0.19120 A6 D5 R8 D42 D47 1 -0.17518 0.17222 -0.15585 -0.15241 0.14514 RFO step: Lambda0=1.710429439D-08 Lambda=-4.81031762D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00607578 RMS(Int)= 0.00002886 Iteration 2 RMS(Cart)= 0.00002775 RMS(Int)= 0.00001125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04455 0.00001 0.00000 -0.00007 -0.00007 2.04448 R2 2.05157 0.00000 0.00000 0.00011 0.00012 2.05169 R3 2.60703 0.00015 0.00000 0.00042 0.00042 2.60745 R4 3.99597 0.00002 0.00000 -0.00128 -0.00130 3.99468 R5 4.41576 -0.00006 0.00000 0.00014 0.00012 4.41587 R6 4.31080 -0.00007 0.00000 0.00562 0.00564 4.31644 R7 2.05898 -0.00002 0.00000 0.00017 0.00017 2.05915 R8 2.66871 -0.00081 0.00000 -0.00354 -0.00353 2.66518 R9 2.05901 -0.00002 0.00000 0.00024 0.00024 2.05925 R10 2.60689 0.00013 0.00000 0.00053 0.00053 2.60742 R11 2.05148 -0.00001 0.00000 -0.00015 -0.00014 2.05134 R12 2.04452 0.00002 0.00000 0.00000 0.00000 2.04452 R13 3.99784 0.00003 0.00000 0.00098 0.00099 3.99883 R14 4.41243 -0.00005 0.00000 -0.00482 -0.00482 4.40760 R15 2.04627 0.00001 0.00000 -0.00022 -0.00021 2.04606 R16 2.04727 0.00001 0.00000 0.00014 0.00014 2.04742 R17 2.61047 0.00025 0.00000 0.00063 0.00063 2.61110 R18 2.04722 0.00000 0.00000 -0.00004 -0.00004 2.04718 R19 2.04617 0.00001 0.00000 -0.00017 -0.00017 2.04600 A1 1.97894 -0.00004 0.00000 -0.00047 -0.00048 1.97846 A2 2.11115 0.00003 0.00000 0.00086 0.00086 2.11200 A3 1.77940 0.00000 0.00000 0.00049 0.00049 1.77988 A4 2.12416 0.00003 0.00000 -0.00029 -0.00028 2.12388 A5 1.74378 0.00001 0.00000 -0.00138 -0.00139 1.74240 A6 1.41576 0.00005 0.00000 -0.00543 -0.00544 1.41032 A7 2.09763 -0.00003 0.00000 -0.00073 -0.00073 2.09690 A8 2.10608 0.00009 0.00000 -0.00006 -0.00007 2.10601 A9 2.06543 -0.00006 0.00000 0.00065 0.00066 2.06608 A10 2.06537 -0.00006 0.00000 0.00025 0.00025 2.06562 A11 2.10622 0.00010 0.00000 0.00075 0.00075 2.10697 A12 2.09756 -0.00003 0.00000 -0.00111 -0.00111 2.09645 A13 2.12526 0.00001 0.00000 0.00009 0.00010 2.12536 A14 2.11124 0.00002 0.00000 -0.00001 -0.00001 2.11123 A15 1.74382 -0.00001 0.00000 0.00140 0.00139 1.74521 A16 1.97864 -0.00003 0.00000 -0.00004 -0.00005 1.97859 A17 1.77971 0.00002 0.00000 0.00132 0.00133 1.78104 A18 1.56503 0.00001 0.00000 -0.00236 -0.00236 1.56267 A19 1.57331 0.00000 0.00000 0.00300 0.00302 1.57633 A20 1.91794 -0.00008 0.00000 -0.00154 -0.00157 1.91637 A21 2.04362 0.00000 0.00000 0.00442 0.00441 2.04803 A22 1.72081 -0.00004 0.00000 -0.00642 -0.00644 1.71438 A23 1.99254 -0.00002 0.00000 -0.00021 -0.00021 1.99233 A24 2.11012 0.00007 0.00000 0.00179 0.00180 2.11192 A25 2.10550 -0.00002 0.00000 -0.00119 -0.00119 2.10431 A26 1.91753 -0.00005 0.00000 0.00099 0.00095 1.91849 A27 1.57223 0.00000 0.00000 -0.00477 -0.00474 1.56748 A28 1.56440 0.00000 0.00000 0.00285 0.00286 1.56726 A29 1.72082 -0.00002 0.00000 0.00568 0.00567 1.72649 A30 2.04273 0.00000 0.00000 -0.00542 -0.00542 2.03732 A31 1.28323 -0.00001 0.00000 -0.00177 -0.00175 1.28148 A32 2.10577 -0.00002 0.00000 -0.00025 -0.00026 2.10552 A33 2.11032 0.00005 0.00000 -0.00004 -0.00004 2.11028 A34 1.99294 -0.00001 0.00000 0.00068 0.00068 1.99362 D1 1.38470 -0.00001 0.00000 -0.00293 -0.00290 1.38180 D2 -2.14422 0.00003 0.00000 -0.00248 -0.00245 -2.14666 D3 -0.01115 -0.00003 0.00000 -0.00237 -0.00236 -0.01351 D4 -2.97043 -0.00006 0.00000 -0.00152 -0.00150 -2.97193 D5 -2.73654 -0.00006 0.00000 -0.00253 -0.00254 -2.73908 D6 0.58736 -0.00009 0.00000 -0.00169 -0.00168 0.58568 D7 1.91720 -0.00001 0.00000 -0.00239 -0.00239 1.91481 D8 -1.04208 -0.00004 0.00000 -0.00155 -0.00153 -1.04361 D9 -1.04871 0.00002 0.00000 0.01305 0.01306 -1.03565 D10 0.94382 -0.00001 0.00000 0.01283 0.01283 0.95665 D11 3.08841 -0.00005 0.00000 0.01247 0.01246 3.10088 D12 3.05621 -0.00002 0.00000 0.01248 0.01248 3.06869 D13 -1.23444 -0.00004 0.00000 0.01225 0.01225 -1.22219 D14 0.91015 -0.00008 0.00000 0.01189 0.01188 0.92203 D15 -2.15161 -0.00004 0.00000 0.01320 0.01319 -2.13842 D16 2.96333 0.00003 0.00000 -0.00316 -0.00318 2.96015 D17 0.00066 -0.00001 0.00000 -0.00233 -0.00233 -0.00167 D18 0.00075 0.00000 0.00000 -0.00219 -0.00219 -0.00144 D19 -2.96191 -0.00004 0.00000 -0.00135 -0.00135 -2.96326 D20 -0.58571 0.00008 0.00000 0.00148 0.00148 -0.58423 D21 2.96960 0.00007 0.00000 0.00137 0.00137 2.97096 D22 1.04080 0.00003 0.00000 -0.00124 -0.00125 1.03955 D23 2.73810 0.00005 0.00000 0.00219 0.00219 2.74030 D24 0.01022 0.00004 0.00000 0.00208 0.00208 0.01230 D25 -1.91857 0.00000 0.00000 -0.00053 -0.00054 -1.91911 D26 -0.90953 0.00007 0.00000 0.01243 0.01244 -0.89709 D27 1.23479 0.00004 0.00000 0.01034 0.01035 1.24514 D28 -3.05545 0.00003 0.00000 0.01104 0.01104 -3.04441 D29 -3.08802 0.00004 0.00000 0.01144 0.01145 -3.07658 D30 -0.94370 0.00001 0.00000 0.00935 0.00935 -0.93435 D31 1.04924 0.00000 0.00000 0.01005 0.01005 1.05929 D32 -0.00023 0.00000 0.00000 -0.01408 -0.01408 -0.01431 D33 0.45605 0.00002 0.00000 -0.01104 -0.01105 0.44500 D34 -1.78864 0.00005 0.00000 -0.00860 -0.00860 -1.79724 D35 1.78055 -0.00001 0.00000 -0.00980 -0.00982 1.77073 D36 -0.45598 -0.00002 0.00000 -0.01142 -0.01140 -0.46738 D37 0.00029 0.00000 0.00000 -0.00837 -0.00837 -0.00808 D38 -2.24440 0.00003 0.00000 -0.00594 -0.00593 -2.25032 D39 1.32479 -0.00003 0.00000 -0.00714 -0.00714 1.31765 D40 -1.78197 0.00001 0.00000 -0.01092 -0.01090 -1.79287 D41 -1.32570 0.00003 0.00000 -0.00787 -0.00787 -1.33357 D42 2.71280 0.00006 0.00000 -0.00544 -0.00542 2.70737 D43 -0.00120 0.00000 0.00000 -0.00664 -0.00664 -0.00783 D44 1.78970 -0.00007 0.00000 -0.01194 -0.01193 1.77777 D45 2.24598 -0.00005 0.00000 -0.00889 -0.00890 2.23707 D46 0.00129 -0.00002 0.00000 -0.00646 -0.00645 -0.00517 D47 -2.71271 -0.00008 0.00000 -0.00766 -0.00767 -2.72038 Item Value Threshold Converged? Maximum Force 0.000810 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.021686 0.001800 NO RMS Displacement 0.006077 0.001200 NO Predicted change in Energy=-2.405105D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385984 -1.408077 0.509249 2 1 0 -0.269204 -2.478650 0.405676 3 1 0 -0.082178 -1.034062 1.482172 4 6 0 -1.259998 -0.707146 -0.296142 5 1 0 -1.837378 -1.227466 -1.059846 6 6 0 -1.261304 0.703201 -0.299632 7 1 0 -1.838717 1.218243 -1.066957 8 6 0 -0.390444 1.410857 0.503263 9 1 0 -0.085421 1.043803 1.478245 10 1 0 -0.276129 2.481016 0.392666 11 6 0 1.453974 -0.690987 -0.244987 12 1 0 1.976273 -1.255422 0.517195 13 1 0 1.294416 -1.235011 -1.168262 14 6 0 1.457271 0.690708 -0.235093 15 1 0 1.305225 1.249705 -1.150511 16 1 0 1.976702 1.240114 0.539879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081893 0.000000 3 H 1.085709 1.811259 0.000000 4 C 1.379805 2.147661 2.157900 0.000000 5 H 2.145047 2.484429 3.095155 1.089653 0.000000 6 C 2.424453 3.406743 2.753769 1.410352 2.153431 7 H 3.390047 4.277738 3.828363 2.153182 2.445720 8 C 2.818944 3.892620 2.651588 2.425099 3.390822 9 H 2.653490 3.686714 2.077872 2.755704 3.830133 10 H 3.892391 4.959688 3.685161 3.406880 4.277865 11 C 2.113891 2.566797 2.336780 2.714502 3.432900 12 H 2.367197 2.559470 2.284163 3.381652 4.126957 13 H 2.380701 2.543389 2.993358 2.750321 3.133680 14 C 2.890767 3.665533 2.879885 3.056349 3.900554 15 H 3.560730 4.336033 3.751200 3.337601 4.002569 16 H 3.549104 4.346413 3.209171 3.868717 4.816147 6 7 8 9 10 6 C 0.000000 7 H 1.089707 0.000000 8 C 1.379788 2.144805 0.000000 9 H 2.158600 3.095566 1.085521 0.000000 10 H 2.147201 2.483300 1.081915 1.811196 0.000000 11 C 3.052783 3.893920 2.894737 2.889423 3.668987 12 H 3.871087 4.814842 3.565191 3.234291 4.364607 13 H 3.323084 3.980608 3.554344 3.755122 4.325732 14 C 2.719369 3.440033 2.116089 2.332403 2.569817 15 H 2.758575 3.145210 2.374075 2.981049 2.529467 16 H 3.387881 4.140027 2.373578 2.274076 2.576190 11 12 13 14 15 11 C 0.000000 12 H 1.082730 0.000000 13 H 1.083447 1.818271 0.000000 14 C 1.381735 2.150053 2.146094 0.000000 15 H 2.146715 3.083377 2.484803 1.083322 0.000000 16 H 2.149048 2.495639 3.083747 1.082699 1.818898 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.374313 1.408877 0.513016 2 1 0 0.255961 2.479161 0.408254 3 1 0 0.062082 1.034176 1.483003 4 6 0 1.257702 0.710012 -0.283900 5 1 0 1.841135 1.231685 -1.042060 6 6 0 1.262431 -0.700328 -0.287281 7 1 0 1.848420 -1.214014 -1.048993 8 6 0 0.385606 -1.410039 0.507265 9 1 0 0.070356 -1.043676 1.479248 10 1 0 0.274931 -2.480475 0.395648 11 6 0 -1.456590 0.687332 -0.258801 12 1 0 -1.987537 1.250544 0.498293 13 1 0 -1.289483 1.231696 -1.180538 14 6 0 -1.456660 -0.694367 -0.248845 15 1 0 -1.294490 -1.253038 -1.162723 16 1 0 -1.982186 -1.244985 0.521142 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4011886 3.8654228 2.4566342 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 144.0546057398 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\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000152 0.000063 -0.000422 Ang= -0.05 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) = 0.112865033929 A.U. after 14 cycles NFock= 13 Conv=0.14D-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 0.000171542 -0.000148263 0.000083985 2 1 -0.000054738 -0.000004968 -0.000028604 3 1 0.000151209 -0.000036916 -0.000072882 4 6 -0.000039204 -0.000545965 -0.000119778 5 1 -0.000031203 -0.000011743 -0.000004368 6 6 0.000007506 0.000660507 -0.000085423 7 1 -0.000051964 0.000020508 0.000015845 8 6 0.000121355 0.000067578 0.000070678 9 1 -0.000015456 -0.000006694 0.000013569 10 1 -0.000002900 -0.000011475 0.000003544 11 6 -0.000126045 -0.000113132 0.000062231 12 1 -0.000026689 0.000094063 0.000097223 13 1 -0.000011557 -0.000058534 0.000028566 14 6 -0.000093311 0.000061327 -0.000068937 15 1 0.000032117 0.000019470 -0.000009548 16 1 -0.000030661 0.000014237 0.000013899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660507 RMS 0.000141041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000676352 RMS 0.000078308 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09080 0.00147 0.00721 0.00894 0.01158 Eigenvalues --- 0.01276 0.01390 0.01538 0.01735 0.01955 Eigenvalues --- 0.02135 0.02355 0.02663 0.02854 0.03171 Eigenvalues --- 0.03535 0.04066 0.04323 0.04846 0.05512 Eigenvalues --- 0.05868 0.06346 0.06707 0.08084 0.09415 Eigenvalues --- 0.10708 0.10893 0.12176 0.21733 0.22604 Eigenvalues --- 0.24984 0.26059 0.26415 0.27095 0.27239 Eigenvalues --- 0.27311 0.27680 0.27887 0.38457 0.66915 Eigenvalues --- 0.69316 0.73880 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D6 1 -0.54788 -0.51044 -0.22387 -0.20059 0.19243 A6 D5 D42 D47 R8 1 -0.17580 0.17136 -0.15324 0.14490 -0.14406 RFO step: Lambda0=2.098200502D-09 Lambda=-8.01856513D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00569861 RMS(Int)= 0.00002627 Iteration 2 RMS(Cart)= 0.00002488 RMS(Int)= 0.00001055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04448 0.00000 0.00000 0.00010 0.00010 2.04458 R2 2.05169 0.00002 0.00000 -0.00018 -0.00017 2.05153 R3 2.60745 0.00018 0.00000 -0.00026 -0.00025 2.60720 R4 3.99468 -0.00006 0.00000 0.00095 0.00094 3.99562 R5 4.41587 -0.00006 0.00000 -0.00410 -0.00412 4.41176 R6 4.31644 -0.00009 0.00000 -0.00988 -0.00986 4.30659 R7 2.05915 0.00003 0.00000 0.00003 0.00003 2.05918 R8 2.66518 0.00068 0.00000 0.00126 0.00127 2.66645 R9 2.05925 0.00003 0.00000 -0.00004 -0.00004 2.05921 R10 2.60742 0.00007 0.00000 -0.00035 -0.00035 2.60707 R11 2.05134 0.00001 0.00000 0.00006 0.00006 2.05140 R12 2.04452 -0.00001 0.00000 0.00003 0.00003 2.04455 R13 3.99883 -0.00004 0.00000 -0.00136 -0.00135 3.99748 R14 4.40760 0.00000 0.00000 0.00213 0.00213 4.40973 R15 2.04606 0.00004 0.00000 0.00017 0.00017 2.04624 R16 2.04742 0.00001 0.00000 -0.00012 -0.00012 2.04730 R17 2.61110 0.00015 0.00000 -0.00037 -0.00037 2.61073 R18 2.04718 0.00001 0.00000 0.00003 0.00003 2.04721 R19 2.04600 0.00000 0.00000 0.00015 0.00015 2.04616 A1 1.97846 0.00000 0.00000 0.00015 0.00014 1.97861 A2 2.11200 0.00000 0.00000 -0.00089 -0.00089 2.11112 A3 1.77988 0.00005 0.00000 0.00068 0.00068 1.78056 A4 2.12388 0.00000 0.00000 0.00078 0.00078 2.12466 A5 1.74240 -0.00005 0.00000 0.00176 0.00176 1.74416 A6 1.41032 0.00002 0.00000 0.00724 0.00723 1.41755 A7 2.09690 0.00002 0.00000 -0.00003 -0.00003 2.09687 A8 2.10601 -0.00004 0.00000 0.00070 0.00069 2.10670 A9 2.06608 0.00001 0.00000 -0.00054 -0.00054 2.06554 A10 2.06562 0.00002 0.00000 -0.00015 -0.00015 2.06547 A11 2.10697 -0.00003 0.00000 -0.00008 -0.00009 2.10688 A12 2.09645 0.00002 0.00000 0.00033 0.00034 2.09679 A13 2.12536 -0.00002 0.00000 -0.00004 -0.00003 2.12533 A14 2.11123 -0.00002 0.00000 -0.00007 -0.00007 2.11116 A15 1.74521 -0.00005 0.00000 -0.00122 -0.00123 1.74398 A16 1.97859 0.00004 0.00000 -0.00001 -0.00002 1.97857 A17 1.78104 0.00005 0.00000 -0.00009 -0.00008 1.78095 A18 1.56267 0.00000 0.00000 0.00239 0.00239 1.56506 A19 1.57633 -0.00005 0.00000 -0.00350 -0.00348 1.57285 A20 1.91637 0.00006 0.00000 0.00135 0.00132 1.91769 A21 2.04803 -0.00004 0.00000 -0.00447 -0.00448 2.04355 A22 1.71438 0.00005 0.00000 0.00625 0.00624 1.72061 A23 1.99233 0.00001 0.00000 0.00031 0.00031 1.99264 A24 2.11192 -0.00006 0.00000 -0.00157 -0.00157 2.11036 A25 2.10431 0.00004 0.00000 0.00114 0.00114 2.10545 A26 1.91849 0.00008 0.00000 -0.00046 -0.00050 1.91799 A27 1.56748 -0.00002 0.00000 0.00428 0.00430 1.57179 A28 1.56726 -0.00005 0.00000 -0.00275 -0.00275 1.56451 A29 1.72649 0.00003 0.00000 -0.00477 -0.00478 1.72171 A30 2.03732 -0.00002 0.00000 0.00510 0.00510 2.04242 A31 1.28148 -0.00002 0.00000 0.00118 0.00119 1.28267 A32 2.10552 0.00003 0.00000 0.00014 0.00013 2.10565 A33 2.11028 -0.00003 0.00000 0.00000 0.00001 2.11029 A34 1.99362 -0.00001 0.00000 -0.00058 -0.00058 1.99304 D1 1.38180 0.00005 0.00000 0.00309 0.00311 1.38491 D2 -2.14666 0.00006 0.00000 0.00297 0.00301 -2.14365 D3 -0.01351 0.00001 0.00000 0.00145 0.00146 -0.01205 D4 -2.97193 0.00001 0.00000 0.00070 0.00072 -2.97122 D5 -2.73908 0.00000 0.00000 0.00131 0.00131 -2.73778 D6 0.58568 0.00000 0.00000 0.00056 0.00056 0.58625 D7 1.91481 0.00003 0.00000 0.00317 0.00318 1.91799 D8 -1.04361 0.00003 0.00000 0.00242 0.00243 -1.04118 D9 -1.03565 -0.00005 0.00000 -0.01267 -0.01266 -1.04831 D10 0.95665 -0.00004 0.00000 -0.01233 -0.01233 0.94432 D11 3.10088 0.00000 0.00000 -0.01228 -0.01228 3.08860 D12 3.06869 -0.00005 0.00000 -0.01262 -0.01262 3.05608 D13 -1.22219 -0.00004 0.00000 -0.01228 -0.01228 -1.23448 D14 0.92203 0.00000 0.00000 -0.01223 -0.01223 0.90980 D15 -2.13842 -0.00004 0.00000 -0.01338 -0.01339 -2.15181 D16 2.96015 0.00000 0.00000 0.00229 0.00227 2.96243 D17 -0.00167 0.00000 0.00000 0.00162 0.00161 -0.00006 D18 -0.00144 0.00000 0.00000 0.00149 0.00149 0.00006 D19 -2.96326 0.00000 0.00000 0.00083 0.00083 -2.96243 D20 -0.58423 -0.00002 0.00000 -0.00057 -0.00058 -0.58481 D21 2.97096 -0.00002 0.00000 -0.00023 -0.00024 2.97073 D22 1.03955 -0.00004 0.00000 0.00078 0.00076 1.04031 D23 2.74030 -0.00002 0.00000 -0.00120 -0.00120 2.73909 D24 0.01230 -0.00002 0.00000 -0.00086 -0.00086 0.01145 D25 -1.91911 -0.00004 0.00000 0.00015 0.00014 -1.91897 D26 -0.89709 -0.00007 0.00000 -0.01087 -0.01086 -0.90795 D27 1.24514 -0.00002 0.00000 -0.00899 -0.00898 1.23616 D28 -3.04441 -0.00003 0.00000 -0.00958 -0.00957 -3.05398 D29 -3.07658 -0.00005 0.00000 -0.01029 -0.01029 -3.08686 D30 -0.93435 -0.00001 0.00000 -0.00841 -0.00841 -0.94275 D31 1.05929 -0.00001 0.00000 -0.00900 -0.00900 1.05029 D32 -0.01431 0.00002 0.00000 0.01330 0.01331 -0.00100 D33 0.44500 0.00001 0.00000 0.01087 0.01086 0.45586 D34 -1.79724 -0.00002 0.00000 0.00814 0.00813 -1.78911 D35 1.77073 0.00000 0.00000 0.00949 0.00948 1.78021 D36 -0.46738 0.00001 0.00000 0.01014 0.01015 -0.45723 D37 -0.00808 0.00000 0.00000 0.00771 0.00771 -0.00037 D38 -2.25032 -0.00003 0.00000 0.00497 0.00498 -2.24534 D39 1.31765 -0.00001 0.00000 0.00632 0.00633 1.32398 D40 -1.79287 0.00001 0.00000 0.01012 0.01014 -1.78273 D41 -1.33357 -0.00001 0.00000 0.00769 0.00770 -1.32587 D42 2.70737 -0.00003 0.00000 0.00496 0.00497 2.71235 D43 -0.00783 -0.00001 0.00000 0.00631 0.00631 -0.00152 D44 1.77777 0.00002 0.00000 0.01037 0.01038 1.78815 D45 2.23707 0.00001 0.00000 0.00794 0.00793 2.24501 D46 -0.00517 -0.00002 0.00000 0.00521 0.00521 0.00004 D47 -2.72038 0.00000 0.00000 0.00656 0.00655 -2.71383 Item Value Threshold Converged? Maximum Force 0.000676 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.021214 0.001800 NO RMS Displacement 0.005696 0.001200 NO Predicted change in Energy=-4.020774D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387238 -1.409922 0.505919 2 1 0 -0.271521 -2.480248 0.398153 3 1 0 -0.083238 -1.039920 1.480217 4 6 0 -1.260402 -0.706001 -0.297554 5 1 0 -1.838595 -1.223779 -1.062394 6 6 0 -1.261204 0.705022 -0.297675 7 1 0 -1.840062 1.221949 -1.062613 8 6 0 -0.389020 1.410247 0.505604 9 1 0 -0.083190 1.040894 1.479502 10 1 0 -0.274293 2.480607 0.397264 11 6 0 1.455660 -0.690492 -0.240262 12 1 0 1.977046 -1.247075 0.528421 13 1 0 1.301240 -1.242133 -1.159809 14 6 0 1.455476 0.691047 -0.239645 15 1 0 1.300899 1.243634 -1.158544 16 1 0 1.975545 1.246996 0.530330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081943 0.000000 3 H 1.085621 1.811313 0.000000 4 C 1.379670 2.147055 2.158168 0.000000 5 H 2.144923 2.483472 3.095150 1.089670 0.000000 6 C 2.425401 3.407286 2.755600 1.411023 2.153706 7 H 3.390831 4.277899 3.829943 2.153673 2.445728 8 C 2.820170 3.893752 2.654561 2.425464 3.390867 9 H 2.654582 3.688254 2.080814 2.755975 3.830329 10 H 3.893685 4.960856 3.688279 3.407294 4.277864 11 C 2.114389 2.567870 2.334600 2.716710 3.436919 12 H 2.369992 2.567827 2.278947 3.384681 4.134048 13 H 2.377764 2.536484 2.987877 2.755527 3.141400 14 C 2.892323 3.666936 2.884756 3.054683 3.897997 15 H 3.558315 4.331640 3.754134 3.332063 3.994220 16 H 3.555637 4.354208 3.220382 3.869230 4.815513 6 7 8 9 10 6 C 0.000000 7 H 1.089687 0.000000 8 C 1.379604 2.144827 0.000000 9 H 2.158445 3.095436 1.085555 0.000000 10 H 2.147007 2.483364 1.081929 1.811224 0.000000 11 C 3.054850 3.898137 2.893486 2.885021 3.668112 12 H 3.870321 4.816407 3.558110 3.222411 4.356759 13 H 3.331788 3.993611 3.558890 3.754307 4.331925 14 C 2.717336 3.437980 2.115375 2.333528 2.569101 15 H 2.756006 3.142500 2.377598 2.985983 2.536113 16 H 3.384653 4.134846 2.370322 2.276356 2.569294 11 12 13 14 15 11 C 0.000000 12 H 1.082822 0.000000 13 H 1.083383 1.818477 0.000000 14 C 1.381538 2.149018 2.146549 0.000000 15 H 2.146633 3.083287 2.485768 1.083339 0.000000 16 H 2.148942 2.494073 3.083346 1.082780 1.818641 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.375243 1.410869 0.509970 2 1 0 0.257777 2.480902 0.401187 3 1 0 0.062817 1.039964 1.481254 4 6 0 1.257963 0.709323 -0.285096 5 1 0 1.842160 1.228697 -1.044270 6 6 0 1.262453 -0.701693 -0.285334 7 1 0 1.850020 -1.217019 -1.044692 8 6 0 0.384397 -1.409286 0.509422 9 1 0 0.068213 -1.040843 1.480353 10 1 0 0.273519 -2.479929 0.399884 11 6 0 -1.458476 0.686713 -0.254038 12 1 0 -1.988714 1.241845 0.509624 13 1 0 -1.296625 1.238861 -1.172001 14 6 0 -1.454689 -0.694820 -0.253542 15 1 0 -1.289801 -1.246897 -1.170955 16 1 0 -1.980714 -1.252214 0.511325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3998228 3.8656532 2.4556893 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 144.0467015743 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\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000132 0.000037 -0.000037 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860738246 A.U. after 13 cycles NFock= 12 Conv=0.94D-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 0.000086099 -0.000119326 0.000121760 2 1 -0.000003066 -0.000002025 0.000009499 3 1 0.000104568 0.000002870 -0.000058248 4 6 -0.000086359 -0.000000080 -0.000112725 5 1 0.000001620 0.000005029 -0.000013933 6 6 -0.000095989 0.000007627 -0.000102369 7 1 -0.000003810 -0.000004032 -0.000009482 8 6 0.000131729 0.000106900 0.000091345 9 1 0.000029025 -0.000010803 -0.000019507 10 1 -0.000009669 0.000003655 0.000012759 11 6 0.000017030 -0.000249291 -0.000007912 12 1 -0.000072987 0.000009273 0.000050067 13 1 -0.000044817 -0.000014628 0.000010606 14 6 0.000015192 0.000241588 -0.000007105 15 1 -0.000034589 0.000016717 0.000007954 16 1 -0.000033976 0.000006528 0.000027292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249291 RMS 0.000074273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265980 RMS 0.000040311 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09129 0.00129 0.00449 0.00800 0.01116 Eigenvalues --- 0.01207 0.01330 0.01511 0.01626 0.01884 Eigenvalues --- 0.02136 0.02306 0.02668 0.02750 0.03146 Eigenvalues --- 0.03525 0.04040 0.04325 0.04745 0.05512 Eigenvalues --- 0.05868 0.06373 0.06649 0.08080 0.09301 Eigenvalues --- 0.10738 0.10894 0.12176 0.21736 0.22603 Eigenvalues --- 0.24988 0.26059 0.26440 0.27096 0.27235 Eigenvalues --- 0.27293 0.27680 0.27882 0.38457 0.66916 Eigenvalues --- 0.69241 0.73061 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D6 1 -0.55300 -0.51277 -0.21878 -0.19614 0.18528 D5 A6 D42 R8 D47 1 0.16490 -0.16410 -0.15144 -0.15073 0.13987 RFO step: Lambda0=4.089236876D-08 Lambda=-1.57508044D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00144589 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 R2 2.05153 0.00000 0.00000 -0.00015 -0.00015 2.05138 R3 2.60720 0.00018 0.00000 0.00012 0.00012 2.60732 R4 3.99562 -0.00003 0.00000 -0.00017 -0.00017 3.99544 R5 4.41176 -0.00003 0.00000 -0.00616 -0.00616 4.40559 R6 4.30659 -0.00006 0.00000 -0.01052 -0.01052 4.29606 R7 2.05918 0.00001 0.00000 0.00002 0.00002 2.05920 R8 2.66645 0.00010 0.00000 0.00072 0.00072 2.66717 R9 2.05921 0.00001 0.00000 0.00000 0.00000 2.05921 R10 2.60707 0.00018 0.00000 0.00020 0.00020 2.60727 R11 2.05140 0.00001 0.00000 -0.00005 -0.00005 2.05135 R12 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04453 R13 3.99748 -0.00003 0.00000 -0.00104 -0.00104 3.99644 R14 4.40973 -0.00002 0.00000 -0.00220 -0.00220 4.40753 R15 2.04624 0.00001 0.00000 0.00003 0.00003 2.04626 R16 2.04730 0.00000 0.00000 -0.00013 -0.00013 2.04717 R17 2.61073 0.00027 0.00000 0.00034 0.00034 2.61107 R18 2.04721 0.00001 0.00000 -0.00007 -0.00007 2.04714 R19 2.04616 0.00001 0.00000 0.00008 0.00008 2.04624 A1 1.97861 -0.00001 0.00000 -0.00021 -0.00020 1.97840 A2 2.11112 0.00001 0.00000 -0.00032 -0.00032 2.11080 A3 1.78056 0.00001 0.00000 0.00226 0.00226 1.78282 A4 2.12466 0.00001 0.00000 0.00107 0.00107 2.12574 A5 1.74416 -0.00002 0.00000 -0.00044 -0.00044 1.74372 A6 1.41755 0.00001 0.00000 0.00295 0.00295 1.42050 A7 2.09687 0.00001 0.00000 -0.00009 -0.00009 2.09678 A8 2.10670 0.00000 0.00000 0.00044 0.00044 2.10714 A9 2.06554 -0.00001 0.00000 -0.00022 -0.00022 2.06533 A10 2.06547 -0.00001 0.00000 -0.00020 -0.00020 2.06526 A11 2.10688 0.00000 0.00000 0.00030 0.00030 2.10718 A12 2.09679 0.00001 0.00000 0.00001 0.00001 2.09680 A13 2.12533 0.00000 0.00000 -0.00011 -0.00011 2.12522 A14 2.11116 0.00000 0.00000 -0.00035 -0.00035 2.11081 A15 1.74398 -0.00002 0.00000 0.00025 0.00025 1.74423 A16 1.97857 0.00000 0.00000 0.00031 0.00031 1.97888 A17 1.78095 0.00002 0.00000 0.00082 0.00082 1.78177 A18 1.56506 -0.00001 0.00000 -0.00194 -0.00194 1.56311 A19 1.57285 -0.00002 0.00000 0.00005 0.00005 1.57290 A20 1.91769 0.00001 0.00000 0.00061 0.00061 1.91831 A21 2.04355 -0.00002 0.00000 0.00064 0.00064 2.04418 A22 1.72061 0.00000 0.00000 0.00005 0.00005 1.72066 A23 1.99264 0.00000 0.00000 0.00082 0.00082 1.99345 A24 2.11036 0.00000 0.00000 -0.00075 -0.00075 2.10961 A25 2.10545 0.00001 0.00000 0.00047 0.00047 2.10593 A26 1.91799 0.00001 0.00000 0.00008 0.00008 1.91807 A27 1.57179 -0.00002 0.00000 -0.00004 -0.00004 1.57174 A28 1.56451 -0.00001 0.00000 -0.00013 -0.00013 1.56438 A29 1.72171 0.00000 0.00000 0.00077 0.00077 1.72248 A30 2.04242 -0.00001 0.00000 -0.00010 -0.00010 2.04232 A31 1.28267 -0.00001 0.00000 -0.00125 -0.00125 1.28141 A32 2.10565 0.00001 0.00000 0.00050 0.00050 2.10615 A33 2.11029 0.00000 0.00000 -0.00058 -0.00058 2.10971 A34 1.99304 0.00000 0.00000 0.00012 0.00012 1.99315 D1 1.38491 0.00000 0.00000 0.00054 0.00054 1.38545 D2 -2.14365 0.00003 0.00000 0.00191 0.00191 -2.14175 D3 -0.01205 0.00000 0.00000 -0.00021 -0.00021 -0.01226 D4 -2.97122 0.00000 0.00000 -0.00110 -0.00110 -2.97232 D5 -2.73778 -0.00002 0.00000 -0.00174 -0.00174 -2.73952 D6 0.58625 -0.00003 0.00000 -0.00263 -0.00263 0.58362 D7 1.91799 0.00000 0.00000 0.00214 0.00214 1.92012 D8 -1.04118 -0.00001 0.00000 0.00125 0.00125 -1.03993 D9 -1.04831 0.00000 0.00000 -0.00018 -0.00018 -1.04849 D10 0.94432 0.00000 0.00000 0.00064 0.00064 0.94496 D11 3.08860 0.00001 0.00000 0.00132 0.00132 3.08993 D12 3.05608 0.00000 0.00000 -0.00048 -0.00048 3.05560 D13 -1.23448 0.00000 0.00000 0.00034 0.00034 -1.23414 D14 0.90980 0.00000 0.00000 0.00103 0.00103 0.91083 D15 -2.15181 0.00000 0.00000 0.00001 0.00000 -2.15181 D16 2.96243 0.00001 0.00000 -0.00043 -0.00043 2.96199 D17 -0.00006 0.00000 0.00000 -0.00115 -0.00115 -0.00121 D18 0.00006 0.00000 0.00000 -0.00132 -0.00132 -0.00126 D19 -2.96243 0.00000 0.00000 -0.00204 -0.00204 -2.96446 D20 -0.58481 0.00002 0.00000 0.00076 0.00076 -0.58405 D21 2.97073 0.00001 0.00000 0.00113 0.00113 2.97186 D22 1.04031 0.00001 0.00000 0.00008 0.00008 1.04039 D23 2.73909 0.00001 0.00000 0.00005 0.00005 2.73914 D24 0.01145 0.00000 0.00000 0.00042 0.00042 0.01187 D25 -1.91897 0.00000 0.00000 -0.00063 -0.00063 -1.91960 D26 -0.90795 -0.00001 0.00000 0.00215 0.00215 -0.90580 D27 1.23616 0.00000 0.00000 0.00269 0.00269 1.23886 D28 -3.05398 0.00000 0.00000 0.00281 0.00281 -3.05117 D29 -3.08686 -0.00001 0.00000 0.00213 0.00213 -3.08473 D30 -0.94275 0.00000 0.00000 0.00268 0.00268 -0.94007 D31 1.05029 0.00000 0.00000 0.00279 0.00279 1.05308 D32 -0.00100 0.00000 0.00000 -0.00206 -0.00206 -0.00306 D33 0.45586 0.00000 0.00000 -0.00144 -0.00144 0.45442 D34 -1.78911 0.00001 0.00000 -0.00232 -0.00232 -1.79143 D35 1.78021 -0.00001 0.00000 -0.00246 -0.00246 1.77775 D36 -0.45723 0.00000 0.00000 -0.00255 -0.00255 -0.45978 D37 -0.00037 0.00000 0.00000 -0.00193 -0.00193 -0.00230 D38 -2.24534 0.00001 0.00000 -0.00281 -0.00281 -2.24815 D39 1.32398 -0.00002 0.00000 -0.00295 -0.00295 1.32103 D40 -1.78273 0.00001 0.00000 0.00035 0.00035 -1.78238 D41 -1.32587 0.00001 0.00000 0.00097 0.00097 -1.32490 D42 2.71235 0.00002 0.00000 0.00009 0.00009 2.71244 D43 -0.00152 0.00000 0.00000 -0.00005 -0.00005 -0.00157 D44 1.78815 -0.00001 0.00000 -0.00134 -0.00134 1.78681 D45 2.24501 -0.00001 0.00000 -0.00071 -0.00071 2.24429 D46 0.00004 0.00000 0.00000 -0.00159 -0.00159 -0.00155 D47 -2.71383 -0.00003 0.00000 -0.00173 -0.00173 -2.71556 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.007253 0.001800 NO RMS Displacement 0.001446 0.001200 NO Predicted change in Energy=-7.670768D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386955 -1.410714 0.505882 2 1 0 -0.272951 -2.481302 0.398847 3 1 0 -0.079400 -1.040346 1.478837 4 6 0 -1.260411 -0.706542 -0.297160 5 1 0 -1.840137 -1.224478 -1.060745 6 6 0 -1.260829 0.704862 -0.298237 7 1 0 -1.839919 1.221230 -1.063372 8 6 0 -0.388793 1.410809 0.504752 9 1 0 -0.082822 1.041881 1.478736 10 1 0 -0.275002 2.481210 0.395923 11 6 0 1.455163 -0.690235 -0.240955 12 1 0 1.975328 -1.247217 0.528288 13 1 0 1.300375 -1.241225 -1.160749 14 6 0 1.455682 0.691483 -0.238864 15 1 0 1.302760 1.245576 -1.157089 16 1 0 1.975016 1.245833 0.532821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081949 0.000000 3 H 1.085543 1.811131 0.000000 4 C 1.379732 2.146923 2.158791 0.000000 5 H 2.144934 2.483161 3.095735 1.089680 0.000000 6 C 2.426092 3.407854 2.756723 1.411404 2.153919 7 H 3.391282 4.278109 3.831055 2.153884 2.445709 8 C 2.821524 3.895275 2.655697 2.426099 3.391447 9 H 2.655967 3.689869 2.082230 2.756357 3.830600 10 H 3.895086 4.962513 3.689488 3.407808 4.278276 11 C 2.114297 2.569756 2.331340 2.716204 3.437510 12 H 2.368040 2.567972 2.273378 3.382854 4.133197 13 H 2.377702 2.538796 2.985221 2.754867 3.142148 14 C 2.892955 3.668981 2.882050 3.055329 3.899849 15 H 3.560405 4.335138 3.752854 3.334679 3.998531 16 H 3.554838 4.354635 3.215927 3.868930 4.816356 6 7 8 9 10 6 C 0.000000 7 H 1.089685 0.000000 8 C 1.379710 2.144929 0.000000 9 H 2.158452 3.095460 1.085528 0.000000 10 H 2.146887 2.483155 1.081920 1.811376 0.000000 11 C 3.053881 3.897132 2.893206 2.884954 3.668398 12 H 3.868652 4.814844 3.557348 3.221692 4.356911 13 H 3.330307 3.991818 3.558155 3.754022 4.331461 14 C 2.717193 3.438232 2.114825 2.332364 2.569308 15 H 2.757170 3.144171 2.377051 2.984779 2.535344 16 H 3.384376 4.135477 2.369725 2.273994 2.570501 11 12 13 14 15 11 C 0.000000 12 H 1.082837 0.000000 13 H 1.083314 1.818913 0.000000 14 C 1.381720 2.148747 2.146940 0.000000 15 H 2.147066 3.083320 2.486804 1.083301 0.000000 16 H 2.148799 2.493055 3.083630 1.082824 1.818715 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381610 1.409927 0.509873 2 1 0 0.270989 2.480746 0.401600 3 1 0 0.063600 1.040345 1.479761 4 6 0 1.261483 0.703771 -0.284374 5 1 0 1.849888 1.220360 -1.042211 6 6 0 1.258863 -0.707630 -0.285302 7 1 0 1.844414 -1.225342 -1.044590 8 6 0 0.377366 -1.411594 0.509051 9 1 0 0.062526 -1.041885 1.479908 10 1 0 0.262351 -2.481760 0.399206 11 6 0 -1.454544 0.693334 -0.255165 12 1 0 -1.981126 1.251533 0.508813 13 1 0 -1.289431 1.243873 -1.173431 14 6 0 -1.458069 -0.688381 -0.252937 15 1 0 -1.297223 -1.242916 -1.169540 16 1 0 -1.986243 -1.241512 0.513604 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3979271 3.8669526 2.4552171 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 144.0438053830 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\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000072 0.000127 0.002360 Ang= 0.27 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) = 0.112860787226 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045621 0.000053311 0.000009668 2 1 0.000042442 0.000008955 -0.000016218 3 1 -0.000062556 0.000012282 0.000021084 4 6 -0.000037699 0.000263344 0.000026662 5 1 0.000026962 0.000016020 -0.000014164 6 6 -0.000041289 -0.000258992 0.000007443 7 1 0.000013094 -0.000015985 -0.000002669 8 6 -0.000023028 -0.000058780 -0.000007275 9 1 0.000000590 0.000002171 0.000009734 10 1 0.000032195 0.000003087 0.000014233 11 6 0.000093270 -0.000042363 0.000004833 12 1 0.000010450 -0.000032264 -0.000020020 13 1 -0.000001068 0.000001396 -0.000000766 14 6 0.000029883 0.000046059 -0.000016851 15 1 -0.000034239 -0.000016451 -0.000004788 16 1 -0.000003386 0.000018211 -0.000010905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263344 RMS 0.000060603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291436 RMS 0.000033149 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09388 0.00154 0.00613 0.00850 0.01098 Eigenvalues --- 0.01215 0.01305 0.01549 0.01659 0.01898 Eigenvalues --- 0.02134 0.02270 0.02658 0.02695 0.03140 Eigenvalues --- 0.03528 0.03994 0.04315 0.04654 0.05515 Eigenvalues --- 0.05866 0.06295 0.06659 0.08088 0.09348 Eigenvalues --- 0.10797 0.10902 0.12178 0.21738 0.22600 Eigenvalues --- 0.24988 0.26059 0.26462 0.27096 0.27215 Eigenvalues --- 0.27277 0.27680 0.27877 0.38704 0.66916 Eigenvalues --- 0.68880 0.71866 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D6 1 -0.55898 -0.51261 -0.21730 -0.19610 0.17908 A6 D5 R8 D42 R17 1 -0.16238 0.16088 -0.15245 -0.14553 0.13902 RFO step: Lambda0=6.917151858D-09 Lambda=-1.28683625D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00156220 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04459 0.00000 0.00000 -0.00005 -0.00005 2.04454 R2 2.05138 -0.00001 0.00000 0.00003 0.00003 2.05141 R3 2.60732 0.00000 0.00000 0.00003 0.00003 2.60734 R4 3.99544 0.00001 0.00000 0.00056 0.00056 3.99600 R5 4.40559 0.00002 0.00000 0.00180 0.00180 4.40740 R6 4.29606 0.00004 0.00000 0.00176 0.00176 4.29782 R7 2.05920 -0.00001 0.00000 -0.00002 -0.00002 2.05918 R8 2.66717 -0.00029 0.00000 -0.00082 -0.00081 2.66635 R9 2.05921 -0.00001 0.00000 -0.00003 -0.00003 2.05918 R10 2.60727 0.00000 0.00000 0.00004 0.00004 2.60731 R11 2.05135 0.00000 0.00000 0.00007 0.00007 2.05142 R12 2.04453 0.00001 0.00000 0.00001 0.00001 2.04454 R13 3.99644 0.00000 0.00000 -0.00036 -0.00036 3.99608 R14 4.40753 0.00000 0.00000 0.00133 0.00133 4.40886 R15 2.04626 -0.00001 0.00000 -0.00008 -0.00008 2.04618 R16 2.04717 0.00000 0.00000 0.00004 0.00004 2.04721 R17 2.61107 0.00001 0.00000 0.00001 0.00001 2.61108 R18 2.04714 0.00000 0.00000 0.00005 0.00005 2.04719 R19 2.04624 0.00000 0.00000 -0.00006 -0.00006 2.04618 A1 1.97840 0.00000 0.00000 0.00023 0.00023 1.97864 A2 2.11080 0.00000 0.00000 0.00033 0.00034 2.11113 A3 1.78282 -0.00004 0.00000 -0.00162 -0.00162 1.78120 A4 2.12574 0.00000 0.00000 -0.00047 -0.00047 2.12527 A5 1.74372 0.00003 0.00000 0.00060 0.00060 1.74431 A6 1.42050 -0.00001 0.00000 -0.00011 -0.00011 1.42039 A7 2.09678 0.00000 0.00000 0.00003 0.00003 2.09681 A8 2.10714 0.00001 0.00000 -0.00036 -0.00037 2.10678 A9 2.06533 -0.00001 0.00000 0.00020 0.00020 2.06553 A10 2.06526 -0.00001 0.00000 0.00026 0.00026 2.06552 A11 2.10718 0.00000 0.00000 -0.00044 -0.00044 2.10674 A12 2.09680 0.00001 0.00000 0.00003 0.00003 2.09683 A13 2.12522 0.00001 0.00000 -0.00001 -0.00001 2.12520 A14 2.11081 0.00001 0.00000 0.00039 0.00039 2.11120 A15 1.74423 0.00003 0.00000 -0.00014 -0.00014 1.74409 A16 1.97888 -0.00001 0.00000 -0.00034 -0.00034 1.97854 A17 1.78177 -0.00004 0.00000 -0.00084 -0.00084 1.78093 A18 1.56311 0.00001 0.00000 0.00049 0.00049 1.56361 A19 1.57290 0.00002 0.00000 -0.00072 -0.00072 1.57219 A20 1.91831 -0.00005 0.00000 -0.00042 -0.00042 1.91789 A21 2.04418 0.00001 0.00000 -0.00104 -0.00104 2.04314 A22 1.72066 -0.00003 0.00000 0.00054 0.00054 1.72120 A23 1.99345 -0.00001 0.00000 -0.00006 -0.00006 1.99340 A24 2.10961 0.00002 0.00000 0.00061 0.00061 2.11022 A25 2.10593 -0.00001 0.00000 -0.00029 -0.00029 2.10564 A26 1.91807 -0.00003 0.00000 -0.00029 -0.00029 1.91778 A27 1.57174 0.00001 0.00000 0.00096 0.00096 1.57271 A28 1.56438 0.00000 0.00000 -0.00074 -0.00074 1.56364 A29 1.72248 -0.00002 0.00000 -0.00154 -0.00154 1.72093 A30 2.04232 0.00001 0.00000 0.00124 0.00124 2.04356 A31 1.28141 0.00001 0.00000 0.00069 0.00069 1.28210 A32 2.10615 -0.00001 0.00000 -0.00057 -0.00057 2.10558 A33 2.10971 0.00002 0.00000 0.00048 0.00048 2.11019 A34 1.99315 0.00000 0.00000 0.00014 0.00014 1.99329 D1 1.38545 -0.00004 0.00000 -0.00089 -0.00089 1.38455 D2 -2.14175 -0.00004 0.00000 -0.00055 -0.00054 -2.14229 D3 -0.01226 0.00000 0.00000 0.00018 0.00018 -0.01209 D4 -2.97232 0.00001 0.00000 0.00100 0.00100 -2.97131 D5 -2.73952 0.00000 0.00000 -0.00016 -0.00016 -2.73968 D6 0.58362 0.00000 0.00000 0.00067 0.00067 0.58428 D7 1.92012 -0.00003 0.00000 -0.00127 -0.00127 1.91886 D8 -1.03993 -0.00003 0.00000 -0.00044 -0.00044 -1.04037 D9 -1.04849 0.00001 0.00000 -0.00154 -0.00154 -1.05003 D10 0.94496 0.00000 0.00000 -0.00159 -0.00159 0.94337 D11 3.08993 -0.00001 0.00000 -0.00231 -0.00231 3.08761 D12 3.05560 0.00001 0.00000 -0.00154 -0.00154 3.05406 D13 -1.23414 0.00000 0.00000 -0.00159 -0.00159 -1.23573 D14 0.91083 -0.00001 0.00000 -0.00232 -0.00232 0.90851 D15 -2.15181 0.00000 0.00000 -0.00142 -0.00142 -2.15323 D16 2.96199 0.00000 0.00000 -0.00011 -0.00011 2.96188 D17 -0.00121 0.00001 0.00000 0.00084 0.00084 -0.00037 D18 -0.00126 0.00001 0.00000 0.00072 0.00072 -0.00055 D19 -2.96446 0.00001 0.00000 0.00167 0.00167 -2.96280 D20 -0.58405 -0.00001 0.00000 -0.00039 -0.00039 -0.58444 D21 2.97186 -0.00001 0.00000 -0.00042 -0.00042 2.97144 D22 1.04039 0.00002 0.00000 0.00056 0.00056 1.04095 D23 2.73914 0.00000 0.00000 0.00056 0.00056 2.73970 D24 0.01187 0.00000 0.00000 0.00053 0.00053 0.01239 D25 -1.91960 0.00002 0.00000 0.00151 0.00151 -1.91809 D26 -0.90580 0.00000 0.00000 -0.00335 -0.00335 -0.90916 D27 1.23886 -0.00001 0.00000 -0.00363 -0.00363 1.23523 D28 -3.05117 -0.00001 0.00000 -0.00350 -0.00350 -3.05467 D29 -3.08473 0.00000 0.00000 -0.00342 -0.00342 -3.08815 D30 -0.94007 -0.00002 0.00000 -0.00370 -0.00370 -0.94377 D31 1.05308 -0.00002 0.00000 -0.00356 -0.00356 1.04952 D32 -0.00306 0.00001 0.00000 0.00338 0.00338 0.00031 D33 0.45442 0.00001 0.00000 0.00257 0.00257 0.45698 D34 -1.79143 0.00002 0.00000 0.00264 0.00264 -1.78879 D35 1.77775 0.00000 0.00000 0.00248 0.00248 1.78022 D36 -0.45978 0.00001 0.00000 0.00315 0.00315 -0.45663 D37 -0.00230 0.00001 0.00000 0.00234 0.00234 0.00004 D38 -2.24815 0.00002 0.00000 0.00242 0.00242 -2.24573 D39 1.32103 0.00000 0.00000 0.00225 0.00225 1.32328 D40 -1.78238 0.00001 0.00000 0.00274 0.00274 -1.77965 D41 -1.32490 0.00001 0.00000 0.00193 0.00193 -1.32297 D42 2.71244 0.00002 0.00000 0.00201 0.00201 2.71444 D43 -0.00157 0.00000 0.00000 0.00184 0.00184 0.00027 D44 1.78681 -0.00001 0.00000 0.00204 0.00204 1.78885 D45 2.24429 -0.00001 0.00000 0.00123 0.00123 2.24552 D46 -0.00155 0.00000 0.00000 0.00130 0.00130 -0.00025 D47 -2.71556 -0.00002 0.00000 0.00114 0.00114 -2.71443 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.005549 0.001800 NO RMS Displacement 0.001563 0.001200 NO Predicted change in Energy=-6.399556D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387401 -1.410265 0.505535 2 1 0 -0.272133 -2.480614 0.397706 3 1 0 -0.081201 -1.040143 1.479029 4 6 0 -1.260649 -0.705945 -0.297626 5 1 0 -1.839287 -1.223525 -1.062265 6 6 0 -1.261068 0.705028 -0.297693 7 1 0 -1.839598 1.222184 -1.062698 8 6 0 -0.388524 1.409886 0.505735 9 1 0 -0.082625 1.040015 1.479426 10 1 0 -0.273851 2.480310 0.398009 11 6 0 1.455794 -0.690248 -0.239929 12 1 0 1.975530 -1.246067 0.530381 13 1 0 1.301586 -1.242632 -1.159011 14 6 0 1.455182 0.691477 -0.240133 15 1 0 1.300711 1.243400 -1.159437 16 1 0 1.974637 1.247964 0.529885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081925 0.000000 3 H 1.085559 1.811262 0.000000 4 C 1.379746 2.147115 2.158539 0.000000 5 H 2.144957 2.483497 3.095589 1.089670 0.000000 6 C 2.425476 3.407328 2.755803 1.410973 2.153653 7 H 3.390873 4.277901 3.830204 2.153647 2.445708 8 C 2.820151 3.893739 2.654127 2.425434 3.390897 9 H 2.654284 3.687934 2.080158 2.755727 3.830099 10 H 3.893717 4.960924 3.687724 3.407330 4.278011 11 C 2.114595 2.568602 2.332295 2.717101 3.437757 12 H 2.368760 2.567820 2.274309 3.383813 4.133988 13 H 2.377287 2.536248 2.985357 2.755915 3.142421 14 C 2.892828 3.667780 2.883487 3.054804 3.898288 15 H 3.558622 4.332067 3.753099 3.332151 3.994339 16 H 3.556122 4.355197 3.219128 3.869059 4.815518 6 7 8 9 10 6 C 0.000000 7 H 1.089670 0.000000 8 C 1.379730 2.144955 0.000000 9 H 2.158493 3.095567 1.085565 0.000000 10 H 2.147144 2.483569 1.081926 1.811209 0.000000 11 C 3.054746 3.897942 2.892764 2.883873 3.667571 12 H 3.868857 4.815119 3.555762 3.219139 4.354667 13 H 3.332034 3.993949 3.558610 3.753381 4.332045 14 C 2.716894 3.437126 2.114635 2.333069 2.568405 15 H 2.755932 3.141870 2.377821 2.986399 2.536697 16 H 3.383704 4.133446 2.368825 2.275346 2.567443 11 12 13 14 15 11 C 0.000000 12 H 1.082792 0.000000 13 H 1.083337 1.818862 0.000000 14 C 1.381725 2.149077 2.146790 0.000000 15 H 2.146751 3.083555 2.486032 1.083329 0.000000 16 H 2.149065 2.494031 3.083575 1.082792 1.818793 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380039 1.410005 0.509568 2 1 0 0.266596 2.480435 0.400613 3 1 0 0.064054 1.040110 1.480016 4 6 0 1.260609 0.705055 -0.285001 5 1 0 1.847078 1.222216 -1.043936 6 6 0 1.260021 -0.705918 -0.285062 7 1 0 1.845646 -1.223493 -1.044364 8 6 0 0.379145 -1.410146 0.509781 9 1 0 0.063988 -1.040049 1.480428 10 1 0 0.264768 -2.480489 0.400938 11 6 0 -1.456280 0.691299 -0.253915 12 1 0 -1.983139 1.247495 0.511268 13 1 0 -1.292683 1.243565 -1.171442 14 6 0 -1.456652 -0.690426 -0.254111 15 1 0 -1.293579 -1.242467 -1.171858 16 1 0 -1.984023 -1.246537 0.510782 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3998992 3.8661694 2.4558470 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 144.0503412526 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\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000050 -0.000702 Ang= -0.08 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) = 0.112860271297 A.U. after 13 cycles NFock= 12 Conv=0.25D-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 0.000047300 -0.000040802 0.000024782 2 1 -0.000010763 -0.000003410 0.000006365 3 1 -0.000023792 -0.000006268 0.000015449 4 6 -0.000018886 -0.000085676 -0.000040167 5 1 -0.000006433 -0.000002882 -0.000002112 6 6 -0.000019354 0.000071014 -0.000047060 7 1 -0.000017476 0.000003589 0.000006175 8 6 0.000071069 0.000063989 0.000021326 9 1 0.000001451 -0.000002915 -0.000001400 10 1 -0.000013951 0.000004299 0.000001385 11 6 -0.000034425 -0.000058199 0.000002939 12 1 0.000027632 0.000001128 -0.000012396 13 1 0.000010652 -0.000008349 0.000002493 14 6 -0.000016089 0.000049945 0.000019493 15 1 -0.000014106 0.000014408 0.000006691 16 1 0.000017170 0.000000128 -0.000003964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085676 RMS 0.000029683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121827 RMS 0.000018798 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09476 -0.00010 0.00771 0.00898 0.01101 Eigenvalues --- 0.01272 0.01321 0.01570 0.01717 0.01948 Eigenvalues --- 0.02143 0.02414 0.02649 0.02693 0.03194 Eigenvalues --- 0.03553 0.03990 0.04335 0.04655 0.05528 Eigenvalues --- 0.05875 0.06258 0.06679 0.08087 0.09414 Eigenvalues --- 0.10827 0.10918 0.12184 0.21738 0.22599 Eigenvalues --- 0.24988 0.26059 0.26476 0.27097 0.27195 Eigenvalues --- 0.27272 0.27680 0.27874 0.38765 0.66917 Eigenvalues --- 0.68679 0.71404 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D6 1 -0.56445 -0.51252 -0.21661 -0.19425 0.17527 A6 D5 R8 R17 R5 1 -0.16146 0.15641 -0.15488 0.14455 -0.13852 RFO step: Lambda0=5.903904685D-09 Lambda=-1.00118196D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.042 Iteration 1 RMS(Cart)= 0.09485392 RMS(Int)= 0.00720793 Iteration 2 RMS(Cart)= 0.00677832 RMS(Int)= 0.00276637 Iteration 3 RMS(Cart)= 0.00002247 RMS(Int)= 0.00276628 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00276628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04454 0.00000 0.00000 0.00041 0.00041 2.04495 R2 2.05141 0.00000 0.00000 -0.00379 0.00042 2.05183 R3 2.60734 0.00006 0.00000 -0.00550 -0.00462 2.60272 R4 3.99600 -0.00001 0.00000 0.05180 0.04843 4.04443 R5 4.40740 0.00001 0.00000 -0.04912 -0.05492 4.35248 R6 4.29782 0.00001 0.00000 -0.12073 -0.11612 4.18170 R7 2.05918 0.00001 0.00000 0.00094 0.00094 2.06012 R8 2.66635 0.00012 0.00000 0.02291 0.02462 2.69097 R9 2.05918 0.00001 0.00000 -0.00028 -0.00028 2.05890 R10 2.60731 0.00007 0.00000 -0.00130 -0.00037 2.60694 R11 2.05142 0.00001 0.00000 0.00163 0.00313 2.05455 R12 2.04454 0.00000 0.00000 0.00071 0.00071 2.04525 R13 3.99608 -0.00001 0.00000 -0.04244 -0.04080 3.95528 R14 4.40886 -0.00001 0.00000 -0.03059 -0.03209 4.37677 R15 2.04618 0.00001 0.00000 -0.00044 0.00122 2.04740 R16 2.04721 0.00000 0.00000 -0.00221 -0.00221 2.04500 R17 2.61108 0.00008 0.00000 -0.00392 -0.00572 2.60536 R18 2.04719 0.00000 0.00000 0.00173 0.00173 2.04893 R19 2.04618 0.00001 0.00000 0.00241 0.00241 2.04859 A1 1.97864 0.00000 0.00000 0.00027 -0.00003 1.97860 A2 2.11113 0.00000 0.00000 -0.00765 -0.00773 2.10340 A3 1.78120 0.00001 0.00000 0.02161 0.02225 1.80345 A4 2.12527 0.00000 0.00000 0.00955 0.01105 2.13631 A5 1.74431 -0.00002 0.00000 0.02102 0.01955 1.76386 A6 1.42039 -0.00001 0.00000 0.11997 0.11794 1.53832 A7 2.09681 0.00000 0.00000 -0.00121 -0.00061 2.09621 A8 2.10678 0.00000 0.00000 0.01094 0.00948 2.11626 A9 2.06553 0.00000 0.00000 -0.00769 -0.00731 2.05822 A10 2.06552 0.00000 0.00000 -0.00330 -0.00289 2.06263 A11 2.10674 0.00000 0.00000 0.00215 0.00053 2.10727 A12 2.09683 0.00000 0.00000 0.00166 0.00263 2.09947 A13 2.12520 -0.00001 0.00000 0.00013 0.00213 2.12734 A14 2.11120 0.00000 0.00000 -0.00148 -0.00056 2.11064 A15 1.74409 -0.00002 0.00000 -0.01443 -0.01542 1.72868 A16 1.97854 0.00000 0.00000 -0.00448 -0.00721 1.97133 A17 1.78093 0.00002 0.00000 0.02727 0.02945 1.81038 A18 1.56361 0.00000 0.00000 0.04321 0.04283 1.60644 A19 1.57219 -0.00001 0.00000 -0.07040 -0.06412 1.50807 A20 1.91789 0.00001 0.00000 0.01878 0.01013 1.92802 A21 2.04314 -0.00001 0.00000 -0.08827 -0.08972 1.95342 A22 1.72120 0.00001 0.00000 0.09970 0.09566 1.81686 A23 1.99340 0.00000 0.00000 0.00342 0.00271 1.99611 A24 2.11022 -0.00001 0.00000 -0.01365 -0.01140 2.09882 A25 2.10564 0.00001 0.00000 0.01312 0.01286 2.11849 A26 1.91778 0.00002 0.00000 -0.00564 -0.01451 1.90328 A27 1.57271 -0.00002 0.00000 0.04421 0.05013 1.62284 A28 1.56364 0.00000 0.00000 -0.00384 -0.00242 1.56121 A29 1.72093 0.00001 0.00000 -0.07985 -0.08420 1.63673 A30 2.04356 -0.00001 0.00000 0.06637 0.06638 2.10994 A31 1.28210 0.00000 0.00000 0.06106 0.06457 1.34667 A32 2.10558 0.00001 0.00000 -0.00367 -0.00457 2.10101 A33 2.11019 0.00000 0.00000 -0.00064 0.00126 2.11146 A34 1.99329 0.00000 0.00000 -0.00984 -0.01052 1.98277 D1 1.38455 0.00002 0.00000 0.05895 0.06401 1.44856 D2 -2.14229 0.00001 0.00000 0.06291 0.07104 -2.07125 D3 -0.01209 0.00000 0.00000 0.01255 0.01407 0.00198 D4 -2.97131 0.00000 0.00000 0.00023 0.00444 -2.96687 D5 -2.73968 0.00000 0.00000 0.00620 0.00448 -2.73520 D6 0.58428 0.00000 0.00000 -0.00613 -0.00515 0.57914 D7 1.91886 0.00001 0.00000 0.05100 0.05230 1.97116 D8 -1.04037 0.00000 0.00000 0.03867 0.04268 -0.99769 D9 -1.05003 0.00000 0.00000 -0.18637 -0.18435 -1.23438 D10 0.94337 0.00000 0.00000 -0.18252 -0.18292 0.76046 D11 3.08761 0.00000 0.00000 -0.19419 -0.19367 2.89394 D12 3.05406 0.00000 0.00000 -0.19394 -0.19237 2.86169 D13 -1.23573 0.00000 0.00000 -0.19009 -0.19093 -1.42666 D14 0.90851 0.00000 0.00000 -0.20176 -0.20169 0.70682 D15 -2.15323 0.00000 0.00000 -0.20490 -0.20591 -2.35914 D16 2.96188 0.00001 0.00000 0.04429 0.04153 3.00341 D17 -0.00037 0.00000 0.00000 0.04091 0.03952 0.03915 D18 -0.00055 0.00001 0.00000 0.03156 0.03147 0.03092 D19 -2.96280 0.00000 0.00000 0.02818 0.02946 -2.93333 D20 -0.58444 0.00000 0.00000 0.01425 0.01283 -0.57161 D21 2.97144 0.00001 0.00000 0.03216 0.03052 3.00195 D22 1.04095 -0.00001 0.00000 0.00924 0.00525 1.04620 D23 2.73970 0.00000 0.00000 0.01131 0.01135 2.75105 D24 0.01239 0.00000 0.00000 0.02923 0.02904 0.04143 D25 -1.91809 -0.00001 0.00000 0.00630 0.00377 -1.91432 D26 -0.90916 0.00000 0.00000 -0.17576 -0.17314 -1.08230 D27 1.23523 0.00001 0.00000 -0.16200 -0.15989 1.07534 D28 -3.05467 0.00000 0.00000 -0.17215 -0.17034 3.05818 D29 -3.08815 0.00000 0.00000 -0.17851 -0.17714 3.01789 D30 -0.94377 0.00000 0.00000 -0.16475 -0.16389 -1.10766 D31 1.04952 0.00000 0.00000 -0.17490 -0.17434 0.87518 D32 0.00031 0.00000 0.00000 0.22008 0.21925 0.21956 D33 0.45698 0.00000 0.00000 0.18610 0.18129 0.63827 D34 -1.78879 0.00000 0.00000 0.16983 0.16809 -1.62069 D35 1.78022 0.00001 0.00000 0.21101 0.20687 1.98710 D36 -0.45663 0.00000 0.00000 0.17227 0.17739 -0.27924 D37 0.00004 0.00000 0.00000 0.13829 0.13943 0.13947 D38 -2.24573 0.00000 0.00000 0.12203 0.12623 -2.11950 D39 1.32328 0.00001 0.00000 0.16320 0.16501 1.48829 D40 -1.77965 -0.00001 0.00000 0.15918 0.16360 -1.61605 D41 -1.32297 -0.00001 0.00000 0.12520 0.12563 -1.19734 D42 2.71444 -0.00001 0.00000 0.10893 0.11244 2.82688 D43 0.00027 0.00000 0.00000 0.15011 0.15122 0.15149 D44 1.78885 0.00000 0.00000 0.15044 0.15135 1.94019 D45 2.24552 0.00000 0.00000 0.11646 0.11338 2.35890 D46 -0.00025 0.00001 0.00000 0.10019 0.10019 0.09994 D47 -2.71443 0.00001 0.00000 0.14137 0.13897 -2.57546 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.338746 0.001800 NO RMS Displacement 0.095067 0.001200 NO Predicted change in Energy=-5.136314D-05 Optimization stopped. -- Wrong number of Negative eigenvalues: Desired= 1 Actual= 2 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0821 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0858 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3773 -DE/DX = 0.0001 ! ! R4 R(1,11) 2.1402 -DE/DX = 0.0 ! ! R5 R(3,11) 2.3032 -DE/DX = 0.0 ! ! R6 R(3,12) 2.2129 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0902 -DE/DX = 0.0 ! ! R8 R(4,6) 1.424 -DE/DX = 0.0001 ! ! R9 R(6,7) 1.0895 -DE/DX = 0.0 ! ! R10 R(6,8) 1.3795 -DE/DX = 0.0001 ! ! R11 R(8,9) 1.0872 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0823 -DE/DX = 0.0 ! ! R13 R(8,14) 2.093 -DE/DX = 0.0 ! ! R14 R(9,14) 2.3161 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0834 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0822 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3787 -DE/DX = 0.0001 ! ! R18 R(14,15) 1.0842 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0841 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3656 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.5158 -DE/DX = 0.0 ! ! A3 A(2,1,11) 103.3302 -DE/DX = 0.0 ! ! A4 A(3,1,4) 122.4017 -DE/DX = 0.0 ! ! A5 A(4,1,11) 101.0618 -DE/DX = 0.0 ! ! A6 A(1,3,12) 88.1395 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1037 -DE/DX = 0.0 ! ! A8 A(1,4,6) 121.2525 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.9275 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.1802 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.7375 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.2906 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.8875 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9309 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.0458 -DE/DX = 0.0 ! ! A16 A(9,8,10) 112.9488 -DE/DX = 0.0 ! ! A17 A(10,8,14) 103.727 -DE/DX = 0.0 ! ! A18 A(1,11,12) 92.0423 -DE/DX = 0.0 ! ! A19 A(1,11,13) 86.4059 -DE/DX = 0.0 ! ! A20 A(1,11,14) 110.4673 -DE/DX = 0.0 ! ! A21 A(3,11,13) 111.923 -DE/DX = 0.0 ! ! A22 A(3,11,14) 104.0985 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.3688 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.2534 -DE/DX = 0.0 ! ! A25 A(13,11,14) 121.3806 -DE/DX = 0.0 ! ! A26 A(8,14,11) 109.0497 -DE/DX = 0.0 ! ! A27 A(8,14,15) 92.9819 -DE/DX = 0.0 ! ! A28 A(8,14,16) 89.451 -DE/DX = 0.0 ! ! A29 A(9,14,11) 93.778 -DE/DX = 0.0 ! ! A30 A(9,14,15) 120.8909 -DE/DX = 0.0 ! ! A31 A(9,14,16) 77.1586 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.3791 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.9777 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.6045 -DE/DX = 0.0 ! ! D1 D(2,1,3,12) 82.9963 -DE/DX = 0.0 ! ! D2 D(4,1,3,12) -118.6739 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 0.1134 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) -169.9892 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -156.7152 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 33.1822 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) 112.9391 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) -57.1635 -DE/DX = 0.0 ! ! D9 D(2,1,11,12) -70.7247 -DE/DX = 0.0 ! ! D10 D(2,1,11,13) 43.571 -DE/DX = 0.0 ! ! D11 D(2,1,11,14) 165.8105 -DE/DX = 0.0 ! ! D12 D(4,1,11,12) 163.9627 -DE/DX = 0.0 ! ! D13 D(4,1,11,13) -81.7416 -DE/DX = 0.0 ! ! D14 D(4,1,11,14) 40.4979 -DE/DX = 0.0 ! ! D15 D(1,3,11,12) -135.1687 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 172.0828 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 2.2434 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 1.7718 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -168.0676 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -32.7511 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 171.9992 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) 59.9428 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 157.6235 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 2.3739 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) -109.6826 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) -62.0112 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) 61.6123 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 175.2206 -DE/DX = 0.0 ! ! D29 D(10,8,14,11) 172.9124 -DE/DX = 0.0 ! ! D30 D(10,8,14,15) -63.4642 -DE/DX = 0.0 ! ! D31 D(10,8,14,16) 50.1442 -DE/DX = 0.0 ! ! D32 D(1,11,14,8) 12.58 -DE/DX = 0.0 ! ! D33 D(1,11,14,9) 36.5701 -DE/DX = 0.0 ! ! D34 D(1,11,14,15) -92.8589 -DE/DX = 0.0 ! ! D35 D(1,11,14,16) 113.8522 -DE/DX = 0.0 ! ! D36 D(3,11,14,8) -15.9992 -DE/DX = 0.0 ! ! D37 D(3,11,14,9) 7.9908 -DE/DX = 0.0 ! ! D38 D(3,11,14,15) -121.4382 -DE/DX = 0.0 ! ! D39 D(3,11,14,16) 85.273 -DE/DX = 0.0 ! ! D40 D(12,11,14,8) -92.5927 -DE/DX = 0.0 ! ! D41 D(12,11,14,9) -68.6026 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) 161.9684 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 8.6796 -DE/DX = 0.0 ! ! D44 D(13,11,14,8) 111.1649 -DE/DX = 0.0 ! ! D45 D(13,11,14,9) 135.1549 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 5.7259 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) -147.5629 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387401 -1.410265 0.505535 2 1 0 -0.272133 -2.480614 0.397706 3 1 0 -0.081201 -1.040143 1.479029 4 6 0 -1.260649 -0.705945 -0.297626 5 1 0 -1.839287 -1.223525 -1.062265 6 6 0 -1.261068 0.705028 -0.297693 7 1 0 -1.839598 1.222184 -1.062698 8 6 0 -0.388524 1.409886 0.505735 9 1 0 -0.082625 1.040015 1.479426 10 1 0 -0.273851 2.480310 0.398009 11 6 0 1.455794 -0.690248 -0.239929 12 1 0 1.975530 -1.246067 0.530381 13 1 0 1.301586 -1.242632 -1.159011 14 6 0 1.455182 0.691477 -0.240133 15 1 0 1.300711 1.243400 -1.159437 16 1 0 1.974637 1.247964 0.529885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081925 0.000000 3 H 1.085559 1.811262 0.000000 4 C 1.379746 2.147115 2.158539 0.000000 5 H 2.144957 2.483497 3.095589 1.089670 0.000000 6 C 2.425476 3.407328 2.755803 1.410973 2.153653 7 H 3.390873 4.277901 3.830204 2.153647 2.445708 8 C 2.820151 3.893739 2.654127 2.425434 3.390897 9 H 2.654284 3.687934 2.080158 2.755727 3.830099 10 H 3.893717 4.960924 3.687724 3.407330 4.278011 11 C 2.114595 2.568602 2.332295 2.717101 3.437757 12 H 2.368760 2.567820 2.274309 3.383813 4.133988 13 H 2.377287 2.536248 2.985357 2.755915 3.142421 14 C 2.892828 3.667780 2.883487 3.054804 3.898288 15 H 3.558622 4.332067 3.753099 3.332151 3.994339 16 H 3.556122 4.355197 3.219128 3.869059 4.815518 6 7 8 9 10 6 C 0.000000 7 H 1.089670 0.000000 8 C 1.379730 2.144955 0.000000 9 H 2.158493 3.095567 1.085565 0.000000 10 H 2.147144 2.483569 1.081926 1.811209 0.000000 11 C 3.054746 3.897942 2.892764 2.883873 3.667571 12 H 3.868857 4.815119 3.555762 3.219139 4.354667 13 H 3.332034 3.993949 3.558610 3.753381 4.332045 14 C 2.716894 3.437126 2.114635 2.333069 2.568405 15 H 2.755932 3.141870 2.377821 2.986399 2.536697 16 H 3.383704 4.133446 2.368825 2.275346 2.567443 11 12 13 14 15 11 C 0.000000 12 H 1.082792 0.000000 13 H 1.083337 1.818862 0.000000 14 C 1.381725 2.149077 2.146790 0.000000 15 H 2.146751 3.083555 2.486032 1.083329 0.000000 16 H 2.149065 2.494031 3.083575 1.082792 1.818793 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380039 1.410005 0.509568 2 1 0 0.266596 2.480435 0.400613 3 1 0 0.064054 1.040110 1.480016 4 6 0 1.260609 0.705055 -0.285001 5 1 0 1.847078 1.222216 -1.043936 6 6 0 1.260021 -0.705918 -0.285062 7 1 0 1.845646 -1.223493 -1.044364 8 6 0 0.379145 -1.410146 0.509781 9 1 0 0.063988 -1.040049 1.480428 10 1 0 0.264768 -2.480489 0.400938 11 6 0 -1.456280 0.691299 -0.253915 12 1 0 -1.983139 1.247495 0.511268 13 1 0 -1.292683 1.243565 -1.171442 14 6 0 -1.456652 -0.690426 -0.254111 15 1 0 -1.293579 -1.242467 -1.171858 16 1 0 -1.984023 -1.246537 0.510782 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3998992 3.8661694 2.4558470 ********************************************************************** 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 -- -1.05772 -0.95271 -0.92622 -0.80598 -0.75185 Alpha occ. eigenvalues -- -0.65648 -0.61928 -0.58828 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50173 -0.46232 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32535 Alpha virt. eigenvalues -- 0.01733 0.03067 0.09827 0.18496 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21009 0.21629 0.21824 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23826 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268476 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865339 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850785 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153905 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862493 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153910 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862487 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268420 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850808 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865345 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280338 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862541 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856136 0.000000 0.000000 0.000000 14 C 0.000000 4.280321 0.000000 0.000000 15 H 0.000000 0.000000 0.856156 0.000000 16 H 0.000000 0.000000 0.000000 0.862540 Mulliken charges: 1 1 C -0.268476 2 H 0.134661 3 H 0.149215 4 C -0.153905 5 H 0.137507 6 C -0.153910 7 H 0.137513 8 C -0.268420 9 H 0.149192 10 H 0.134655 11 C -0.280338 12 H 0.137459 13 H 0.143864 14 C -0.280321 15 H 0.143844 16 H 0.137460 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015399 4 C -0.016398 6 C -0.016397 8 C 0.015427 11 C 0.000986 14 C 0.000983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5323 Y= 0.0001 Z= 0.1476 Tot= 0.5524 N-N= 1.440503412526D+02 E-N=-2.461500405864D+02 KE=-2.102729918220D+01 A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Thu Feb 08 13:40:54 2018. Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1