Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2368. 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 11-Dec-2015 ****************************************** %chk=D:\Transition states\Tut part 2\TSpt2am1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.72379 -2.4072 0.06878 C -3.04973 -2.4072 0.06942 H -1.13019 -3.33126 0.0696 H -1.13019 -1.48314 0.06943 H -3.64333 -3.33127 0.06843 H -3.64333 -1.48314 0.0686 C -4.05387 -1.64008 -1.64679 C -1.0455 -1.64009 -1.71835 H 0.04756 -1.57391 -1.64295 H -5.14694 -1.57389 -1.72219 C -1.82623 -0.56044 -1.63583 H -1.37501 0.43796 -1.49157 C -3.27312 -0.56043 -1.72931 H -3.72433 0.43798 -1.87357 H -1.43965 -2.65345 -1.86926 H -3.65974 -2.65345 -1.49589 Add virtual bond connecting atoms C7 and H6 Dist= 3.35D+00. Add virtual bond connecting atoms C8 and H4 Dist= 3.40D+00. Add virtual bond connecting atoms H16 and C2 Dist= 3.21D+00. Add virtual bond connecting atoms H16 and H5 Dist= 3.22D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0983 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0983 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0983 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0983 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.6979 calculate D2E/DX2 analytically ! ! R7 R(4,8) 1.7967 calculate D2E/DX2 analytically ! ! R8 R(5,16) 1.7049 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.7708 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.0977 calculate D2E/DX2 analytically ! ! R11 R(7,13) 1.3349 calculate D2E/DX2 analytically ! ! R12 R(7,16) 1.0977 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.0977 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.3349 calculate D2E/DX2 analytically ! ! R15 R(8,15) 1.0977 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.1051 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.4499 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.1051 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.7158 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.7158 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 114.5683 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 122.7157 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 122.7158 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 111.0283 calculate D2E/DX2 analytically ! ! A7 A(5,2,6) 114.5684 calculate D2E/DX2 analytically ! ! A8 A(6,2,16) 85.8228 calculate D2E/DX2 analytically ! ! A9 A(1,4,8) 87.2139 calculate D2E/DX2 analytically ! ! A10 A(2,6,7) 92.9498 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 106.9819 calculate D2E/DX2 analytically ! ! A12 A(6,7,13) 81.5243 calculate D2E/DX2 analytically ! ! A13 A(6,7,16) 82.2648 calculate D2E/DX2 analytically ! ! A14 A(10,7,13) 121.9652 calculate D2E/DX2 analytically ! ! A15 A(10,7,16) 115.0017 calculate D2E/DX2 analytically ! ! A16 A(13,7,16) 123.0327 calculate D2E/DX2 analytically ! ! A17 A(4,8,9) 88.471 calculate D2E/DX2 analytically ! ! A18 A(4,8,11) 80.8088 calculate D2E/DX2 analytically ! ! A19 A(4,8,15) 101.5663 calculate D2E/DX2 analytically ! ! A20 A(9,8,11) 121.9651 calculate D2E/DX2 analytically ! ! A21 A(9,8,15) 115.0019 calculate D2E/DX2 analytically ! ! A22 A(11,8,15) 123.0327 calculate D2E/DX2 analytically ! ! A23 A(8,11,12) 119.9974 calculate D2E/DX2 analytically ! ! A24 A(8,11,13) 125.4265 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 114.5746 calculate D2E/DX2 analytically ! ! A26 A(7,13,11) 125.4267 calculate D2E/DX2 analytically ! ! A27 A(7,13,14) 119.9975 calculate D2E/DX2 analytically ! ! A28 A(11,13,14) 114.5743 calculate D2E/DX2 analytically ! ! A29 A(2,16,7) 96.9985 calculate D2E/DX2 analytically ! ! A30 A(5,16,7) 119.775 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -0.1474 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 179.9998 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,16) -81.13 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) 179.979 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) 0.1262 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,16) 98.9965 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,8) -95.0439 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,8) 85.073 calculate D2E/DX2 analytically ! ! D9 D(1,2,6,7) 104.0204 calculate D2E/DX2 analytically ! ! D10 D(5,2,6,7) -75.8434 calculate D2E/DX2 analytically ! ! D11 D(16,2,6,7) -8.357 calculate D2E/DX2 analytically ! ! D12 D(1,2,16,7) -109.894 calculate D2E/DX2 analytically ! ! D13 D(6,2,16,7) 13.6447 calculate D2E/DX2 analytically ! ! D14 D(1,4,8,9) -126.0564 calculate D2E/DX2 analytically ! ! D15 D(1,4,8,11) 111.2056 calculate D2E/DX2 analytically ! ! D16 D(1,4,8,15) -10.8362 calculate D2E/DX2 analytically ! ! D17 D(2,6,7,10) 126.9365 calculate D2E/DX2 analytically ! ! D18 D(2,6,7,13) -112.1232 calculate D2E/DX2 analytically ! ! D19 D(2,6,7,16) 13.0773 calculate D2E/DX2 analytically ! ! D20 D(6,7,13,11) 75.0161 calculate D2E/DX2 analytically ! ! D21 D(6,7,13,14) -104.5181 calculate D2E/DX2 analytically ! ! D22 D(10,7,13,11) 179.7946 calculate D2E/DX2 analytically ! ! D23 D(10,7,13,14) 0.2604 calculate D2E/DX2 analytically ! ! D24 D(16,7,13,11) 0.0395 calculate D2E/DX2 analytically ! ! D25 D(16,7,13,14) -179.4947 calculate D2E/DX2 analytically ! ! D26 D(6,7,16,2) -8.4683 calculate D2E/DX2 analytically ! ! D27 D(6,7,16,5) 23.4625 calculate D2E/DX2 analytically ! ! D28 D(10,7,16,2) -113.6501 calculate D2E/DX2 analytically ! ! D29 D(10,7,16,5) -81.7193 calculate D2E/DX2 analytically ! ! D30 D(13,7,16,2) 66.1206 calculate D2E/DX2 analytically ! ! D31 D(13,7,16,5) 98.0514 calculate D2E/DX2 analytically ! ! D32 D(4,8,11,12) 82.6269 calculate D2E/DX2 analytically ! ! D33 D(4,8,11,13) -97.8385 calculate D2E/DX2 analytically ! ! D34 D(9,8,11,12) 0.2601 calculate D2E/DX2 analytically ! ! D35 D(9,8,11,13) 179.7948 calculate D2E/DX2 analytically ! ! D36 D(15,8,11,12) -179.4954 calculate D2E/DX2 analytically ! ! D37 D(15,8,11,13) 0.0393 calculate D2E/DX2 analytically ! ! D38 D(8,11,13,7) 14.0128 calculate D2E/DX2 analytically ! ! D39 D(8,11,13,14) -166.4308 calculate D2E/DX2 analytically ! ! D40 D(12,11,13,7) -166.4304 calculate D2E/DX2 analytically ! ! D41 D(12,11,13,14) 13.1261 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.723787 -2.407204 0.068784 2 6 0 -3.049731 -2.407204 0.069418 3 1 0 -1.130190 -3.331264 0.069605 4 1 0 -1.130190 -1.483142 0.069433 5 1 0 -3.643327 -3.331265 0.068429 6 1 0 -3.643328 -1.483143 0.068600 7 6 0 -4.053874 -1.640079 -1.646792 8 6 0 -1.045501 -1.640086 -1.718353 9 1 0 0.047564 -1.573911 -1.642950 10 1 0 -5.146939 -1.573889 -1.722194 11 6 0 -1.826231 -0.560437 -1.635833 12 1 0 -1.375005 0.437964 -1.491570 13 6 0 -3.273116 -0.560428 -1.729313 14 1 0 -3.724326 0.437983 -1.873568 15 1 0 -1.439648 -2.653450 -1.869256 16 1 0 -3.659743 -2.653449 -1.495887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325945 0.000000 3 H 1.098292 2.130382 0.000000 4 H 1.098293 2.130382 1.848122 0.000000 5 H 2.130381 1.098293 2.513138 3.119522 0.000000 6 H 2.130382 1.098292 3.119522 2.513139 1.848122 7 C 2.993491 2.131235 3.788675 3.393816 2.443490 8 C 2.059709 2.793123 2.462529 1.796659 3.577902 9 H 2.600402 3.635907 2.721808 2.080289 4.431680 10 H 3.952212 2.881417 4.736368 4.399140 2.924987 11 C 2.515305 2.795600 3.327232 2.060047 3.726102 12 H 3.263638 3.651900 4.087088 2.487432 4.667545 13 C 3.007350 2.587647 3.937737 2.946018 3.323624 14 H 3.983714 3.510749 4.971186 3.767694 4.240890 15 H 1.974175 2.532086 2.077108 2.285585 3.011687 16 H 2.501351 1.697920 3.051039 3.196636 1.704931 6 7 8 9 10 6 H 0.000000 7 C 1.770805 0.000000 8 C 3.156983 3.009224 0.000000 9 H 4.069439 4.101974 1.097659 0.000000 10 H 2.340090 1.097660 4.101974 5.195108 0.000000 11 C 2.656750 2.475508 1.334913 2.130327 3.472987 12 H 3.357094 3.393920 2.116199 2.468657 4.281148 13 C 2.054496 1.334930 2.475490 3.472971 2.130344 14 H 2.733003 2.116216 3.393901 4.281128 2.468678 15 H 3.159290 2.812577 1.097739 1.851599 3.864076 16 H 1.953844 1.097739 2.812589 3.864086 1.851599 11 12 13 14 15 11 C 0.000000 12 H 1.105089 0.000000 13 C 1.449901 2.157808 0.000000 14 H 2.157805 2.380174 1.105090 0.000000 15 H 2.141176 3.115071 2.786024 3.844051 0.000000 16 H 2.786046 3.844071 2.141193 3.115087 2.251272 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292849 0.912943 -0.286170 2 6 0 0.096533 1.484397 -0.306172 3 1 0 2.117295 1.283407 0.337762 4 1 0 1.540136 0.032042 -0.893713 5 1 0 -0.150855 2.365095 0.301623 6 1 0 -0.727913 1.113936 -0.930106 7 6 0 -1.558827 0.373342 0.447157 8 6 0 1.134614 -0.965041 0.544815 9 1 0 2.122703 -1.435622 0.460606 10 1 0 -2.588247 0.754308 0.443155 11 6 0 0.117468 -1.310513 -0.247684 12 1 0 0.255721 -2.094727 -1.013919 13 6 0 -1.215935 -0.743142 -0.199317 14 1 0 -1.977710 -1.310863 -0.763777 15 1 0 1.050568 -0.199242 1.326812 16 1 0 -0.841912 0.979744 1.015788 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5779370 4.0895386 2.4979436 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 144.7413056622 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(RAM1) = 0.201012949087 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 1.0094 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=1.65D-02 Max=1.11D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.70D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.95D-04 Max=4.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.36D-05 Max=7.81D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.44D-05 Max=9.55D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.91D-06 Max=1.30D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.23D-07 Max=2.46D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.23D-08 Max=4.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=8.99D-09 Max=6.63D-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 -- -1.41940 -1.17325 -1.16211 -0.88323 -0.81816 Alpha occ. eigenvalues -- -0.68142 -0.62106 -0.60171 -0.56082 -0.52421 Alpha occ. eigenvalues -- -0.50496 -0.46324 -0.45003 -0.43106 -0.41989 Alpha occ. eigenvalues -- -0.33657 -0.31590 Alpha virt. eigenvalues -- 0.01970 0.05107 0.09647 0.14342 0.14599 Alpha virt. eigenvalues -- 0.15041 0.15676 0.16229 0.16728 0.18496 Alpha virt. eigenvalues -- 0.18871 0.19049 0.20572 0.20726 0.21204 Alpha virt. eigenvalues -- 0.21691 0.22034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.255420 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.247676 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.894662 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.863013 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895649 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858393 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.208566 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.162882 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.887762 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.884551 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.188161 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878849 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 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 C 4.158256 0.000000 0.000000 0.000000 14 H 0.000000 0.880478 0.000000 0.000000 15 H 0.000000 0.000000 0.875411 0.000000 16 H 0.000000 0.000000 0.000000 0.860270 Mulliken charges: 1 1 C -0.255420 2 C -0.247676 3 H 0.105338 4 H 0.136987 5 H 0.104351 6 H 0.141607 7 C -0.208566 8 C -0.162882 9 H 0.112238 10 H 0.115449 11 C -0.188161 12 H 0.121151 13 C -0.158256 14 H 0.119522 15 H 0.124589 16 H 0.139730 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013095 2 C -0.001718 7 C 0.046612 8 C 0.073944 11 C -0.067010 13 C -0.038733 APT charges: 1 1 C -0.255420 2 C -0.247676 3 H 0.105338 4 H 0.136987 5 H 0.104351 6 H 0.141607 7 C -0.208566 8 C -0.162882 9 H 0.112238 10 H 0.115449 11 C -0.188161 12 H 0.121151 13 C -0.158256 14 H 0.119522 15 H 0.124589 16 H 0.139730 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013095 2 C -0.001718 7 C 0.046612 8 C 0.073944 11 C -0.067010 13 C -0.038733 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0989 Y= 0.0982 Z= 0.3251 Tot= 0.3538 N-N= 1.447413056622D+02 E-N=-2.448505845433D+02 KE=-2.149598118533D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.675 -8.552 43.936 5.949 12.671 23.175 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 0.010762095 -0.025402731 0.052775155 2 6 0.000278798 -0.024530468 0.066086485 3 1 0.000035683 -0.003501123 0.004720352 4 1 0.005995203 -0.000684658 0.043223444 5 1 0.000357453 -0.008003768 0.013861364 6 1 -0.001360617 0.003400263 0.044228863 7 6 -0.029009957 0.011041779 -0.054320722 8 6 0.020157943 0.001273076 -0.048558764 9 1 0.003058018 0.000522240 -0.003172764 10 1 -0.001087569 0.000159664 0.001531498 11 6 -0.024321196 0.035372387 -0.031354879 12 1 -0.000128185 -0.000023537 -0.000778275 13 6 0.019877014 0.026576360 -0.024412391 14 1 0.000081645 -0.000012106 0.000840464 15 1 0.002333477 -0.004215639 -0.024179694 16 1 -0.007029804 -0.011971739 -0.040490134 ------------------------------------------------------------------- Cartesian Forces: Max 0.066086485 RMS 0.023429306 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.090734450 RMS 0.018576440 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00374 0.00834 0.01115 0.01575 0.01654 Eigenvalues --- 0.01775 0.01887 0.02017 0.02166 0.02507 Eigenvalues --- 0.02600 0.03197 0.03700 0.04015 0.04574 Eigenvalues --- 0.05459 0.06859 0.07088 0.07634 0.08722 Eigenvalues --- 0.09360 0.09859 0.10921 0.12128 0.12378 Eigenvalues --- 0.13190 0.15700 0.20918 0.27888 0.30181 Eigenvalues --- 0.33307 0.34537 0.35053 0.35264 0.36016 Eigenvalues --- 0.37123 0.37467 0.37891 0.46356 0.72741 Eigenvalues --- 0.76117 0.84561 Eigenvectors required to have negative eigenvalues: D37 A9 A19 D39 D6 1 0.36738 -0.24249 0.23134 -0.22954 0.22801 D36 D30 A11 D24 D21 1 0.22512 0.20672 -0.20608 -0.18307 0.18112 RFO step: Lambda0=1.153956577D-02 Lambda=-9.69851873D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.333 Iteration 1 RMS(Cart)= 0.04170296 RMS(Int)= 0.00226409 Iteration 2 RMS(Cart)= 0.00204607 RMS(Int)= 0.00093156 Iteration 3 RMS(Cart)= 0.00000752 RMS(Int)= 0.00093153 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50567 0.02444 0.00000 0.01253 0.01286 2.51853 R2 2.07547 0.00297 0.00000 0.00471 0.00471 2.08018 R3 2.07547 0.02751 0.00000 -0.01279 -0.01270 2.06277 R4 2.07547 -0.00508 0.00000 -0.00074 -0.00132 2.07415 R5 2.07547 0.02028 0.00000 0.00163 0.00155 2.07702 R6 3.20860 0.04279 0.00000 0.10188 0.10286 3.31146 R7 3.39519 0.09073 0.00000 0.14996 0.14995 3.54514 R8 3.22185 0.03177 0.00000 0.08198 0.08173 3.30359 R9 3.34634 0.06020 0.00000 0.07880 0.07855 3.42489 R10 2.07428 0.00099 0.00000 0.00014 0.00014 2.07442 R11 2.52265 0.03841 0.00000 0.01337 0.01328 2.53594 R12 2.07443 0.03695 0.00000 0.00655 0.00689 2.08131 R13 2.07428 0.00286 0.00000 -0.00220 -0.00220 2.07207 R14 2.52262 0.03131 0.00000 0.01361 0.01332 2.53594 R15 2.07443 0.00638 0.00000 0.00527 0.00527 2.07969 R16 2.08832 -0.00018 0.00000 -0.00292 -0.00292 2.08540 R17 2.73992 -0.00751 0.00000 -0.01432 -0.01465 2.72527 R18 2.08832 -0.00015 0.00000 -0.00088 -0.00088 2.08744 A1 2.14179 0.00452 0.00000 -0.02103 -0.02205 2.11974 A2 2.14179 -0.01287 0.00000 0.03946 0.03785 2.17965 A3 1.99959 0.00837 0.00000 -0.01860 -0.01956 1.98003 A4 2.14179 0.00164 0.00000 -0.01518 -0.01599 2.12580 A5 2.14179 0.00459 0.00000 0.00766 0.00814 2.14993 A6 1.93781 -0.00628 0.00000 -0.04861 -0.04737 1.89044 A7 1.99959 -0.00626 0.00000 0.00748 0.00760 2.00719 A8 1.49789 -0.00706 0.00000 0.03029 0.02992 1.52781 A9 1.52217 0.04365 0.00000 -0.06588 -0.06365 1.45852 A10 1.62228 0.01082 0.00000 -0.02671 -0.02665 1.59563 A11 1.86719 -0.00207 0.00000 -0.08991 -0.09038 1.77680 A12 1.42287 0.02133 0.00000 0.05680 0.05763 1.48050 A13 1.43579 -0.01794 0.00000 0.03828 0.03854 1.47434 A14 2.12869 -0.01077 0.00000 -0.00577 -0.00514 2.12355 A15 2.00716 -0.00386 0.00000 0.00153 0.00235 2.00950 A16 2.14733 0.01463 0.00000 0.00429 0.00276 2.15008 A17 1.54411 0.00326 0.00000 -0.03559 -0.03621 1.50790 A18 1.41038 0.02613 0.00000 0.05369 0.05436 1.46474 A19 1.77267 -0.00931 0.00000 0.08412 0.08675 1.85941 A20 2.12869 0.00296 0.00000 0.01308 0.01201 2.14070 A21 2.00716 -0.00170 0.00000 0.02282 0.02144 2.02860 A22 2.14733 -0.00135 0.00000 -0.03633 -0.04018 2.10714 A23 2.09435 0.00107 0.00000 0.01424 0.01419 2.10854 A24 2.18911 -0.00214 0.00000 -0.01921 -0.02078 2.16832 A25 1.99970 0.00111 0.00000 0.00538 0.00538 2.00509 A26 2.18911 0.00618 0.00000 -0.00503 -0.00605 2.18306 A27 2.09435 -0.00313 0.00000 -0.00998 -0.01019 2.08416 A28 1.99970 -0.00311 0.00000 0.01463 0.01439 2.01408 A29 1.69294 0.01352 0.00000 -0.04212 -0.04230 1.65065 A30 2.09047 0.00622 0.00000 -0.04696 -0.04678 2.04369 D1 -0.00257 -0.00481 0.00000 -0.05638 -0.05606 -0.05863 D2 3.14159 0.00998 0.00000 -0.03250 -0.03297 3.10862 D3 -1.41598 -0.00131 0.00000 -0.02434 -0.02470 -1.44068 D4 3.14123 -0.02002 0.00000 0.04026 0.04110 -3.10086 D5 0.00220 -0.00522 0.00000 0.06415 0.06419 0.06639 D6 1.72781 -0.01652 0.00000 0.07230 0.07246 1.80028 D7 -1.65883 0.02716 0.00000 -0.04054 -0.04210 -1.70093 D8 1.48480 0.01309 0.00000 0.04887 0.04824 1.53304 D9 1.81550 -0.01309 0.00000 -0.03602 -0.03504 1.78046 D10 -1.32372 0.00059 0.00000 -0.01389 -0.01335 -1.33707 D11 -0.14586 -0.00170 0.00000 0.00091 0.00044 -0.14542 D12 -1.91801 0.00211 0.00000 -0.01016 -0.00907 -1.92708 D13 0.23814 0.00312 0.00000 0.00252 0.00334 0.24148 D14 -2.20010 -0.00533 0.00000 0.00125 0.00105 -2.19905 D15 1.94090 -0.00413 0.00000 -0.01229 -0.01038 1.93053 D16 -0.18913 -0.00700 0.00000 0.02261 0.02011 -0.16902 D17 2.21546 -0.00683 0.00000 0.01780 0.01764 2.23310 D18 -1.95692 -0.01243 0.00000 0.02608 0.02407 -1.93285 D19 0.22824 0.00209 0.00000 0.00450 0.00530 0.23354 D20 1.30928 -0.00891 0.00000 0.01275 0.01327 1.32254 D21 -1.82418 -0.00040 0.00000 0.07440 0.07418 -1.75001 D22 3.13801 0.00147 0.00000 -0.05886 -0.05812 3.07989 D23 0.00454 0.00997 0.00000 0.00279 0.00279 0.00734 D24 0.00069 0.00288 0.00000 -0.07372 -0.07325 -0.07256 D25 -3.13277 0.01139 0.00000 -0.01207 -0.01234 3.13807 D26 -0.14780 -0.00097 0.00000 0.00229 0.00171 -0.14609 D27 0.40950 -0.00610 0.00000 -0.02919 -0.02866 0.38084 D28 -1.98357 0.00926 0.00000 0.08443 0.08406 -1.89951 D29 -1.42627 0.00414 0.00000 0.05296 0.05369 -1.37258 D30 1.15402 0.00792 0.00000 0.09832 0.09827 1.25230 D31 1.71132 0.00279 0.00000 0.06684 0.06790 1.77922 D32 1.44211 0.01616 0.00000 -0.03009 -0.02965 1.41246 D33 -1.70760 0.02193 0.00000 0.03439 0.03472 -1.67288 D34 0.00454 -0.00405 0.00000 -0.01897 -0.01908 -0.01455 D35 3.13801 0.00172 0.00000 0.04551 0.04529 -3.09989 D36 -3.13278 0.02170 0.00000 0.10715 0.10595 -3.02684 D37 0.00069 0.02746 0.00000 0.17163 0.17032 0.17100 D38 0.24457 0.01559 0.00000 -0.03256 -0.03255 0.21202 D39 -2.90477 0.00748 0.00000 -0.09136 -0.09138 -2.99614 D40 -2.90476 0.02108 0.00000 0.02889 0.02844 -2.87632 D41 0.22909 0.01298 0.00000 -0.02991 -0.03039 0.19870 Item Value Threshold Converged? Maximum Force 0.090734 0.000450 NO RMS Force 0.018576 0.000300 NO Maximum Displacement 0.179000 0.001800 NO RMS Displacement 0.042336 0.001200 NO Predicted change in Energy=-2.490872D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.729409 -2.394378 0.084327 2 6 0 -3.061966 -2.413670 0.096166 3 1 0 -1.141416 -3.324936 0.091353 4 1 0 -1.117429 -1.493345 0.156092 5 1 0 -3.627148 -3.353815 0.058676 6 1 0 -3.676574 -1.502769 0.119957 7 6 0 -4.030602 -1.641061 -1.652115 8 6 0 -1.053635 -1.642448 -1.712893 9 1 0 0.037407 -1.608112 -1.609217 10 1 0 -5.126301 -1.576172 -1.667930 11 6 0 -1.818707 -0.540306 -1.684337 12 1 0 -1.368458 0.456714 -1.539285 13 6 0 -3.258411 -0.549643 -1.767792 14 1 0 -3.733219 0.441951 -1.874993 15 1 0 -1.487784 -2.622054 -1.963978 16 1 0 -3.623721 -2.658961 -1.545477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332750 0.000000 3 H 1.100783 2.125780 0.000000 4 H 1.091573 2.152165 1.832891 0.000000 5 H 2.126638 1.097592 2.486114 3.125625 0.000000 6 H 2.141889 1.099113 3.122200 2.559418 1.852719 7 C 2.979631 2.142817 3.771274 3.431910 2.454202 8 C 2.062055 2.810849 2.468558 1.876008 3.562332 9 H 2.570592 3.628135 2.688688 2.112613 4.388429 10 H 3.908803 2.841640 4.693886 4.405108 2.896316 11 C 2.563928 2.867992 3.371344 2.187979 3.771523 12 H 3.300777 3.712382 4.124488 2.596160 4.709065 13 C 3.028405 2.643393 3.954787 3.029143 3.366799 14 H 3.987349 3.534207 4.977288 3.835758 4.261240 15 H 2.075035 2.601089 2.199637 2.430194 3.033724 16 H 2.512903 1.752349 3.047059 3.245843 1.748182 6 7 8 9 10 6 H 0.000000 7 C 1.812374 0.000000 8 C 3.202914 2.977588 0.000000 9 H 4.098145 4.068368 1.096494 0.000000 10 H 2.302963 1.097733 4.073454 5.164140 0.000000 11 C 2.762875 2.470866 1.341964 2.142665 3.466045 12 H 3.452544 3.391225 2.129726 2.498970 4.274408 13 C 2.155669 1.341959 2.461356 3.465244 2.133717 14 H 2.786570 2.115905 3.398701 4.300118 2.460970 15 H 3.222792 2.743269 1.100526 1.865513 3.797410 16 H 2.028114 1.101383 2.768875 3.809488 1.856119 11 12 13 14 15 11 C 0.000000 12 H 1.103546 0.000000 13 C 1.442151 2.153345 0.000000 14 H 2.160217 2.388518 1.104624 0.000000 15 H 2.126355 3.110211 2.732855 3.799740 0.000000 16 H 2.786765 3.846256 2.152232 3.120293 2.176863 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.387620 0.774379 -0.285810 2 6 0 0.269692 1.499788 -0.301270 3 1 0 2.243425 1.051515 0.348631 4 1 0 1.589384 -0.075613 -0.940284 5 1 0 0.135152 2.369055 0.355224 6 1 0 -0.589815 1.266655 -0.945432 7 6 0 -1.490769 0.532934 0.445479 8 6 0 1.011009 -1.079223 0.535405 9 1 0 1.961065 -1.620300 0.452170 10 1 0 -2.450197 1.064108 0.396802 11 6 0 -0.047200 -1.350070 -0.244148 12 1 0 0.007895 -2.132940 -1.019966 13 6 0 -1.294900 -0.628332 -0.197912 14 1 0 -2.114969 -1.060847 -0.798421 15 1 0 0.923818 -0.376171 1.377588 16 1 0 -0.718463 1.017680 1.063225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4869819 4.0844023 2.4740834 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 144.2380453091 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: "D:\Transition states\Tut part 2\TSpt2am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998442 -0.003562 0.001264 0.055671 Ang= -6.40 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(RAM1) = 0.176086122998 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 1.0082 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 0.007866593 -0.024547474 0.045997818 2 6 0.003199081 -0.017407389 0.053093330 3 1 -0.000428801 -0.002489109 0.001771350 4 1 0.003208335 0.004183599 0.034168348 5 1 -0.000612158 -0.007046769 0.012550064 6 1 -0.000735344 0.001980866 0.038072865 7 6 -0.019845169 0.010828438 -0.047716032 8 6 0.011581826 0.001558911 -0.046127441 9 1 0.002270294 0.000313436 -0.002319729 10 1 -0.000690322 -0.000193752 0.000687072 11 6 -0.017030720 0.024608321 -0.021013417 12 1 0.000858787 -0.000281951 -0.000538990 13 6 0.011559772 0.018306842 -0.017054299 14 1 0.000632673 0.000250003 -0.000154582 15 1 0.004779789 -0.003107041 -0.015255654 16 1 -0.006614634 -0.006956929 -0.036160704 ------------------------------------------------------------------- Cartesian Forces: Max 0.053093330 RMS 0.019151782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072783890 RMS 0.014520107 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00490 0.00836 0.01114 0.01569 0.01653 Eigenvalues --- 0.01774 0.01885 0.02013 0.02165 0.02503 Eigenvalues --- 0.02599 0.03186 0.03692 0.04008 0.04582 Eigenvalues --- 0.05459 0.06855 0.07091 0.07626 0.08674 Eigenvalues --- 0.09380 0.09828 0.10898 0.12113 0.12357 Eigenvalues --- 0.13168 0.15638 0.20911 0.27868 0.30173 Eigenvalues --- 0.33280 0.34532 0.35046 0.35249 0.36012 Eigenvalues --- 0.37113 0.37458 0.37877 0.46341 0.72707 Eigenvalues --- 0.76097 0.84509 Eigenvectors required to have negative eigenvalues: D37 D39 A9 D36 A11 1 -0.33133 0.24900 0.22495 -0.22407 0.22262 D6 D30 A19 D21 D24 1 -0.21913 -0.21700 -0.20305 -0.20222 0.18059 RFO step: Lambda0=1.160401798D-02 Lambda=-7.21315389D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.309 Iteration 1 RMS(Cart)= 0.04006913 RMS(Int)= 0.00171491 Iteration 2 RMS(Cart)= 0.00157713 RMS(Int)= 0.00076061 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00076061 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51853 0.01671 0.00000 0.01123 0.01164 2.53017 R2 2.08018 0.00189 0.00000 0.00441 0.00441 2.08459 R3 2.06277 0.02050 0.00000 -0.01134 -0.01102 2.05176 R4 2.07415 -0.00363 0.00000 -0.00002 -0.00059 2.07356 R5 2.07702 0.01479 0.00000 -0.00163 -0.00187 2.07515 R6 3.31146 0.03623 0.00000 0.11184 0.11285 3.42431 R7 3.54514 0.07278 0.00000 0.14865 0.14851 3.69365 R8 3.30359 0.02730 0.00000 0.08778 0.08771 3.39130 R9 3.42489 0.05061 0.00000 0.07584 0.07551 3.50040 R10 2.07442 0.00067 0.00000 0.00004 0.00004 2.07446 R11 2.53594 0.02697 0.00000 0.00975 0.00946 2.54540 R12 2.08131 0.02671 0.00000 0.00000 0.00031 2.08162 R13 2.07207 0.00205 0.00000 -0.00065 -0.00065 2.07142 R14 2.53594 0.02220 0.00000 0.01118 0.01104 2.54698 R15 2.07969 0.00436 0.00000 0.00285 0.00285 2.08255 R16 2.08540 0.00002 0.00000 -0.00162 -0.00162 2.08378 R17 2.72527 -0.00434 0.00000 -0.01309 -0.01350 2.71177 R18 2.08744 -0.00003 0.00000 -0.00065 -0.00065 2.08678 A1 2.11974 0.00465 0.00000 -0.02201 -0.02303 2.09671 A2 2.17965 -0.01109 0.00000 0.03231 0.03081 2.21046 A3 1.98003 0.00742 0.00000 -0.01761 -0.01855 1.96148 A4 2.12580 0.00170 0.00000 -0.01403 -0.01470 2.11111 A5 2.14993 0.00323 0.00000 0.00782 0.00827 2.15820 A6 1.89044 -0.00447 0.00000 -0.04348 -0.04227 1.84817 A7 2.00719 -0.00517 0.00000 0.00597 0.00615 2.01334 A8 1.52781 -0.00591 0.00000 0.03529 0.03490 1.56271 A9 1.45852 0.03249 0.00000 -0.06855 -0.06697 1.39155 A10 1.59563 0.00857 0.00000 -0.03303 -0.03311 1.56252 A11 1.77680 -0.00071 0.00000 -0.09633 -0.09686 1.67995 A12 1.48050 0.01573 0.00000 0.05243 0.05332 1.53381 A13 1.47434 -0.01483 0.00000 0.05006 0.05056 1.52489 A14 2.12355 -0.00783 0.00000 -0.00192 -0.00117 2.12239 A15 2.00950 -0.00355 0.00000 0.00587 0.00715 2.01665 A16 2.15008 0.01139 0.00000 -0.00408 -0.00622 2.14386 A17 1.50790 0.00285 0.00000 -0.02724 -0.02748 1.48042 A18 1.46474 0.01842 0.00000 0.03983 0.04028 1.50501 A19 1.85941 -0.00762 0.00000 0.07044 0.07112 1.93054 A20 2.14070 0.00163 0.00000 0.00134 0.00061 2.14131 A21 2.02860 -0.00223 0.00000 0.00820 0.00734 2.03594 A22 2.10714 -0.00118 0.00000 -0.01984 -0.02227 2.08488 A23 2.10854 0.00003 0.00000 0.00566 0.00589 2.11443 A24 2.16832 -0.00063 0.00000 -0.01381 -0.01512 2.15320 A25 2.00509 0.00043 0.00000 0.00611 0.00634 2.01143 A26 2.18306 0.00523 0.00000 -0.00813 -0.00959 2.17347 A27 2.08416 -0.00259 0.00000 -0.00736 -0.00731 2.07685 A28 2.01408 -0.00296 0.00000 0.01231 0.01238 2.02646 A29 1.65065 0.01168 0.00000 -0.05294 -0.05321 1.59743 A30 2.04369 0.00576 0.00000 -0.05831 -0.05820 1.98549 D1 -0.05863 -0.00340 0.00000 -0.05613 -0.05587 -0.11450 D2 3.10862 0.00849 0.00000 -0.04437 -0.04474 3.06388 D3 -1.44068 -0.00082 0.00000 -0.02712 -0.02739 -1.46807 D4 -3.10086 -0.01674 0.00000 0.04105 0.04164 -3.05922 D5 0.06639 -0.00485 0.00000 0.05281 0.05276 0.11916 D6 1.80028 -0.01416 0.00000 0.07006 0.07012 1.87040 D7 -1.70093 0.02090 0.00000 -0.05266 -0.05399 -1.75492 D8 1.53304 0.00854 0.00000 0.03819 0.03763 1.57067 D9 1.78046 -0.00995 0.00000 -0.02661 -0.02559 1.75487 D10 -1.33707 0.00112 0.00000 -0.01531 -0.01475 -1.35182 D11 -0.14542 -0.00114 0.00000 0.00045 -0.00003 -0.14546 D12 -1.92708 0.00210 0.00000 -0.01004 -0.00874 -1.93582 D13 0.24148 0.00258 0.00000 0.00386 0.00481 0.24629 D14 -2.19905 -0.00442 0.00000 -0.00481 -0.00490 -2.20394 D15 1.93053 -0.00291 0.00000 -0.00498 -0.00376 1.92677 D16 -0.16902 -0.00648 0.00000 0.00098 -0.00060 -0.16962 D17 2.23310 -0.00469 0.00000 0.02285 0.02234 2.25545 D18 -1.93285 -0.00972 0.00000 0.02878 0.02684 -1.90601 D19 0.23354 0.00169 0.00000 0.00652 0.00747 0.24100 D20 1.32254 -0.00719 0.00000 0.02547 0.02591 1.34846 D21 -1.75001 -0.00123 0.00000 0.08324 0.08320 -1.66681 D22 3.07989 0.00139 0.00000 -0.05577 -0.05522 3.02468 D23 0.00734 0.00735 0.00000 0.00200 0.00207 0.00941 D24 -0.07256 0.00246 0.00000 -0.07178 -0.07117 -0.14373 D25 3.13807 0.00842 0.00000 -0.01400 -0.01388 3.12419 D26 -0.14609 -0.00059 0.00000 0.00156 0.00089 -0.14520 D27 0.38084 -0.00448 0.00000 -0.02966 -0.02895 0.35188 D28 -1.89951 0.00696 0.00000 0.08504 0.08444 -1.81506 D29 -1.37258 0.00307 0.00000 0.05383 0.05459 -1.31799 D30 1.25230 0.00599 0.00000 0.10013 0.09954 1.35184 D31 1.77922 0.00210 0.00000 0.06891 0.06970 1.84892 D32 1.41246 0.01272 0.00000 -0.00767 -0.00742 1.40504 D33 -1.67288 0.01671 0.00000 0.03847 0.03848 -1.63440 D34 -0.01455 -0.00260 0.00000 -0.00100 -0.00090 -0.01545 D35 -3.09989 0.00139 0.00000 0.04513 0.04500 -3.05488 D36 -3.02684 0.01460 0.00000 0.09666 0.09630 -2.93054 D37 0.17100 0.01859 0.00000 0.14280 0.14221 0.31321 D38 0.21202 0.01162 0.00000 -0.04461 -0.04432 0.16770 D39 -2.99614 0.00587 0.00000 -0.10098 -0.10078 -3.09692 D40 -2.87632 0.01540 0.00000 -0.00097 -0.00093 -2.87725 D41 0.19870 0.00965 0.00000 -0.05734 -0.05739 0.14131 Item Value Threshold Converged? Maximum Force 0.072784 0.000450 NO RMS Force 0.014520 0.000300 NO Maximum Displacement 0.153844 0.001800 NO RMS Displacement 0.040574 0.001200 NO Predicted change in Energy=-1.616305D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.739526 -2.374167 0.096455 2 6 0 -3.077565 -2.419109 0.113861 3 1 0 -1.153797 -3.308797 0.112543 4 1 0 -1.118709 -1.494662 0.237502 5 1 0 -3.611285 -3.374721 0.036553 6 1 0 -3.715763 -1.527274 0.170468 7 6 0 -4.009590 -1.640560 -1.654897 8 6 0 -1.064260 -1.650964 -1.710072 9 1 0 0.024213 -1.633471 -1.581758 10 1 0 -5.104418 -1.578795 -1.603848 11 6 0 -1.812719 -0.530294 -1.732018 12 1 0 -1.354073 0.464466 -1.605464 13 6 0 -3.246288 -0.539695 -1.795549 14 1 0 -3.736713 0.448109 -1.851725 15 1 0 -1.508391 -2.605695 -2.035217 16 1 0 -3.588490 -2.657374 -1.608280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338907 0.000000 3 H 1.103119 2.119535 0.000000 4 H 1.085742 2.169564 1.818772 0.000000 5 H 2.123247 1.097282 2.459546 3.128568 0.000000 6 H 2.151330 1.098122 3.121034 2.598124 1.855238 7 C 2.959493 2.145534 3.749988 3.458273 2.454987 8 C 2.059744 2.823151 2.465432 1.954595 3.536860 9 H 2.544760 3.621240 2.658022 2.152962 4.343700 10 H 3.853069 2.786536 4.641800 4.391301 2.854069 11 C 2.597795 2.928264 3.399510 2.300145 3.801769 12 H 3.332107 3.773793 4.150804 2.700020 4.746640 13 C 3.035671 2.684496 3.960714 3.093841 3.395172 14 H 3.968551 3.538213 4.964287 3.872103 4.265601 15 H 2.156630 2.667519 2.287566 2.559590 3.050541 16 H 2.530809 1.812067 3.051772 3.295243 1.794598 6 7 8 9 10 6 H 0.000000 7 C 1.852330 0.000000 8 C 3.253030 2.945865 0.000000 9 H 4.131465 4.034472 1.096150 0.000000 10 H 2.253711 1.097756 4.042198 5.128970 0.000000 11 C 2.869669 2.462698 1.347804 2.147999 3.457031 12 H 3.563502 3.389004 2.137751 2.510294 4.270832 13 C 2.249655 1.346966 2.450198 3.455174 2.137551 14 H 2.826985 2.115595 3.401202 4.307020 2.457722 15 H 3.301596 2.707790 1.102036 1.870754 3.764573 16 H 2.111225 1.101548 2.719367 3.755090 1.860481 11 12 13 14 15 11 C 0.000000 12 H 1.102687 0.000000 13 C 1.435006 2.150569 0.000000 14 H 2.161794 2.395388 1.104278 0.000000 15 H 2.119395 3.103932 2.710366 3.784813 0.000000 16 H 2.773651 3.839077 2.153308 3.118535 2.124090 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474825 0.585044 -0.292484 2 6 0 0.477880 1.478780 -0.289710 3 1 0 2.360534 0.741452 0.346208 4 1 0 1.609621 -0.233342 -0.993134 5 1 0 0.473420 2.317205 0.418140 6 1 0 -0.395743 1.418049 -0.952255 7 6 0 -1.388049 0.716853 0.445879 8 6 0 0.849145 -1.197947 0.527279 9 1 0 1.732849 -1.839872 0.434844 10 1 0 -2.232558 1.412093 0.353611 11 6 0 -0.249417 -1.357240 -0.237158 12 1 0 -0.298384 -2.143678 -1.008544 13 6 0 -1.372233 -0.464356 -0.201279 14 1 0 -2.227337 -0.732743 -0.846410 15 1 0 0.801712 -0.547016 1.415266 16 1 0 -0.577027 1.041045 1.117110 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4442040 4.0707044 2.4619493 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 143.9003278756 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: "D:\Transition states\Tut part 2\TSpt2am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997673 -0.003770 0.000561 0.068075 Ang= -7.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.159831339211 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 1.0074 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 0.006471011 -0.024787303 0.039914258 2 6 0.004401799 -0.012202842 0.042076249 3 1 -0.000490818 -0.001876622 -0.000551939 4 1 0.001370522 0.008944704 0.027679968 5 1 -0.001345405 -0.006267808 0.011377857 6 1 -0.000564595 0.001537191 0.033282821 7 6 -0.014233695 0.009587142 -0.041721859 8 6 0.007756147 0.000538103 -0.042927674 9 1 0.001877343 0.000159800 -0.001920674 10 1 -0.000492329 -0.000476748 -0.000509912 11 6 -0.012814987 0.018482732 -0.013794581 12 1 0.001274086 -0.000372591 -0.000066368 13 6 0.006674622 0.014202855 -0.010810804 14 1 0.001068027 0.000520696 -0.001319301 15 1 0.005496125 -0.003123260 -0.008645547 16 1 -0.006447855 -0.004866050 -0.032062493 ------------------------------------------------------------------- Cartesian Forces: Max 0.042927674 RMS 0.016163115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058358207 RMS 0.011575251 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- 0.00485 0.00834 0.01112 0.01556 0.01651 Eigenvalues --- 0.01775 0.01886 0.02006 0.02164 0.02493 Eigenvalues --- 0.02597 0.03169 0.03673 0.03984 0.04586 Eigenvalues --- 0.05455 0.06844 0.07088 0.07604 0.08588 Eigenvalues --- 0.09381 0.09748 0.10835 0.12066 0.12309 Eigenvalues --- 0.13112 0.15535 0.20901 0.27796 0.30143 Eigenvalues --- 0.33234 0.34520 0.35034 0.35228 0.36005 Eigenvalues --- 0.37096 0.37443 0.37857 0.46306 0.72625 Eigenvalues --- 0.76042 0.84407 Eigenvectors required to have negative eigenvalues: D37 D39 D36 D6 A9 1 0.31865 -0.24627 0.24085 0.23453 -0.22331 A11 D30 D21 A19 A29 1 -0.21042 0.20352 0.19603 0.18513 -0.18280 RFO step: Lambda0=1.075097018D-02 Lambda=-5.48863870D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.292 Iteration 1 RMS(Cart)= 0.03795382 RMS(Int)= 0.00134404 Iteration 2 RMS(Cart)= 0.00136073 RMS(Int)= 0.00066031 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00066031 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53017 0.01248 0.00000 0.01178 0.01216 2.54233 R2 2.08459 0.00132 0.00000 0.00371 0.00371 2.08830 R3 2.05176 0.01676 0.00000 -0.00564 -0.00529 2.04646 R4 2.07356 -0.00227 0.00000 0.00065 0.00003 2.07360 R5 2.07515 0.01144 0.00000 -0.00364 -0.00392 2.07123 R6 3.42431 0.03089 0.00000 0.12146 0.12220 3.54651 R7 3.69365 0.05836 0.00000 0.14423 0.14405 3.83770 R8 3.39130 0.02331 0.00000 0.08941 0.08959 3.48089 R9 3.50040 0.04284 0.00000 0.08745 0.08715 3.58755 R10 2.07446 0.00044 0.00000 0.00014 0.00014 2.07460 R11 2.54540 0.02047 0.00000 0.00853 0.00824 2.55364 R12 2.08162 0.01975 0.00000 -0.00314 -0.00279 2.07883 R13 2.07142 0.00164 0.00000 0.00114 0.00114 2.07257 R14 2.54698 0.01750 0.00000 0.01181 0.01169 2.55867 R15 2.08255 0.00304 0.00000 0.00106 0.00106 2.08360 R16 2.08378 0.00019 0.00000 -0.00060 -0.00060 2.08318 R17 2.71177 -0.00217 0.00000 -0.01262 -0.01300 2.69877 R18 2.08678 0.00006 0.00000 -0.00045 -0.00045 2.08633 A1 2.09671 0.00478 0.00000 -0.01971 -0.02060 2.07611 A2 2.21046 -0.00999 0.00000 0.01765 0.01611 2.22656 A3 1.96148 0.00683 0.00000 -0.01171 -0.01251 1.94897 A4 2.11111 0.00196 0.00000 -0.01025 -0.01083 2.10028 A5 2.15820 0.00216 0.00000 0.00723 0.00755 2.16575 A6 1.84817 -0.00286 0.00000 -0.03208 -0.03116 1.81701 A7 2.01334 -0.00439 0.00000 0.00335 0.00357 2.01690 A8 1.56271 -0.00481 0.00000 0.04485 0.04444 1.60715 A9 1.39155 0.02419 0.00000 -0.07208 -0.07126 1.32029 A10 1.56252 0.00671 0.00000 -0.04457 -0.04467 1.51785 A11 1.67995 0.00053 0.00000 -0.08628 -0.08666 1.59329 A12 1.53381 0.01124 0.00000 0.04203 0.04252 1.57633 A13 1.52489 -0.01227 0.00000 0.05954 0.05996 1.58485 A14 2.12239 -0.00572 0.00000 -0.00239 -0.00181 2.12057 A15 2.01665 -0.00331 0.00000 0.00755 0.00885 2.02550 A16 2.14386 0.00905 0.00000 -0.00566 -0.00775 2.13612 A17 1.48042 0.00283 0.00000 -0.01904 -0.01901 1.46141 A18 1.50501 0.01266 0.00000 0.02918 0.02938 1.53439 A19 1.93054 -0.00694 0.00000 0.05666 0.05635 1.98689 A20 2.14131 0.00058 0.00000 -0.00871 -0.00912 2.13219 A21 2.03594 -0.00258 0.00000 -0.00385 -0.00439 2.03155 A22 2.08488 0.00000 0.00000 -0.00245 -0.00424 2.08064 A23 2.11443 -0.00088 0.00000 -0.00254 -0.00208 2.11235 A24 2.15320 0.00080 0.00000 -0.00834 -0.00953 2.14367 A25 2.01143 -0.00012 0.00000 0.00851 0.00890 2.02033 A26 2.17347 0.00444 0.00000 -0.01000 -0.01148 2.16199 A27 2.07685 -0.00184 0.00000 -0.00299 -0.00274 2.07410 A28 2.02646 -0.00297 0.00000 0.00827 0.00860 2.03507 A29 1.59743 0.00996 0.00000 -0.06208 -0.06227 1.53516 A30 1.98549 0.00518 0.00000 -0.06685 -0.06673 1.91876 D1 -0.11450 -0.00212 0.00000 -0.04328 -0.04311 -0.15761 D2 3.06388 0.00717 0.00000 -0.05471 -0.05492 3.00895 D3 -1.46807 -0.00014 0.00000 -0.01817 -0.01834 -1.48641 D4 -3.05922 -0.01381 0.00000 0.05061 0.05086 -3.00836 D5 0.11916 -0.00453 0.00000 0.03918 0.03905 0.15821 D6 1.87040 -0.01184 0.00000 0.07572 0.07563 1.94603 D7 -1.75492 0.01614 0.00000 -0.06160 -0.06260 -1.81752 D8 1.57067 0.00524 0.00000 0.02723 0.02680 1.59747 D9 1.75487 -0.00721 0.00000 -0.00861 -0.00763 1.74724 D10 -1.35182 0.00148 0.00000 -0.01919 -0.01865 -1.37046 D11 -0.14546 -0.00082 0.00000 -0.00246 -0.00289 -0.14835 D12 -1.93582 0.00209 0.00000 -0.00652 -0.00513 -1.94095 D13 0.24629 0.00218 0.00000 0.01037 0.01142 0.25772 D14 -2.20394 -0.00352 0.00000 -0.01030 -0.01040 -2.21435 D15 1.92677 -0.00179 0.00000 0.00032 0.00093 1.92770 D16 -0.16962 -0.00582 0.00000 -0.01665 -0.01778 -0.18740 D17 2.25545 -0.00316 0.00000 0.02605 0.02533 2.28078 D18 -1.90601 -0.00772 0.00000 0.02604 0.02448 -1.88152 D19 0.24100 0.00139 0.00000 0.01263 0.01375 0.25476 D20 1.34846 -0.00588 0.00000 0.03110 0.03147 1.37993 D21 -1.66681 -0.00197 0.00000 0.07688 0.07705 -1.58976 D22 3.02468 0.00149 0.00000 -0.04445 -0.04418 2.98050 D23 0.00941 0.00540 0.00000 0.00133 0.00140 0.01081 D24 -0.14373 0.00225 0.00000 -0.06778 -0.06730 -0.21103 D25 3.12419 0.00616 0.00000 -0.02199 -0.02172 3.10247 D26 -0.14520 -0.00036 0.00000 -0.00178 -0.00241 -0.14760 D27 0.35188 -0.00329 0.00000 -0.03170 -0.03082 0.32106 D28 -1.81506 0.00489 0.00000 0.06551 0.06475 -1.75032 D29 -1.31799 0.00196 0.00000 0.03559 0.03633 -1.28165 D30 1.35184 0.00422 0.00000 0.08766 0.08683 1.43867 D31 1.84892 0.00130 0.00000 0.05774 0.05841 1.90733 D32 1.40504 0.01012 0.00000 0.01056 0.01070 1.41574 D33 -1.63440 0.01270 0.00000 0.03934 0.03926 -1.59514 D34 -0.01545 -0.00153 0.00000 0.01274 0.01294 -0.00251 D35 -3.05488 0.00106 0.00000 0.04152 0.04149 -3.01339 D36 -2.93054 0.00943 0.00000 0.09279 0.09286 -2.83768 D37 0.31321 0.01202 0.00000 0.12157 0.12141 0.43463 D38 0.16770 0.00875 0.00000 -0.05067 -0.05032 0.11738 D39 -3.09692 0.00500 0.00000 -0.09595 -0.09567 3.09059 D40 -2.87725 0.01124 0.00000 -0.02291 -0.02263 -2.89988 D41 0.14131 0.00749 0.00000 -0.06819 -0.06799 0.07332 Item Value Threshold Converged? Maximum Force 0.058358 0.000450 NO RMS Force 0.011575 0.000300 NO Maximum Displacement 0.147661 0.001800 NO RMS Displacement 0.038288 0.001200 NO Predicted change in Energy=-1.102653D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.749001 -2.351968 0.103464 2 6 0 -3.092397 -2.421648 0.122865 3 1 0 -1.164350 -3.289495 0.124326 4 1 0 -1.129372 -1.489527 0.315641 5 1 0 -3.598918 -3.388471 0.009931 6 1 0 -3.751237 -1.551707 0.225116 7 6 0 -3.993381 -1.640608 -1.655728 8 6 0 -1.075639 -1.662657 -1.707074 9 1 0 0.011007 -1.646663 -1.559364 10 1 0 -5.083801 -1.581225 -1.543077 11 6 0 -1.810734 -0.527575 -1.774277 12 1 0 -1.336464 0.463018 -1.679328 13 6 0 -3.238332 -0.530982 -1.812931 14 1 0 -3.735112 0.454966 -1.817062 15 1 0 -1.505163 -2.605100 -2.085262 16 1 0 -3.564478 -2.653362 -1.678684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345342 0.000000 3 H 1.105083 2.114362 0.000000 4 H 1.082942 2.181623 1.810445 0.000000 5 H 2.122564 1.097299 2.439263 3.130192 0.000000 6 H 2.159668 1.096049 3.118021 2.624164 1.855589 7 C 2.939053 2.141305 3.727042 3.480182 2.446435 8 C 2.051003 2.827023 2.451224 2.030822 3.506206 9 H 2.521920 3.614085 2.629672 2.200182 4.304433 10 H 3.798162 2.728986 4.589175 4.370441 2.807642 11 C 2.618804 2.971418 3.413314 2.399451 3.816508 12 H 3.357481 3.827858 4.167031 2.799147 4.775590 13 C 3.034249 2.709838 3.957748 3.146004 3.408532 14 H 3.938520 3.528641 4.939514 3.888362 4.257753 15 H 2.216766 2.725581 2.338126 2.673959 3.063872 16 H 2.561805 1.876734 3.068571 3.355828 1.842007 6 7 8 9 10 6 H 0.000000 7 C 1.898450 0.000000 8 C 3.302195 2.918277 0.000000 9 H 4.165077 4.005552 1.096756 0.000000 10 H 2.214296 1.097831 4.012343 5.095254 0.000000 11 C 2.968497 2.452926 1.353992 2.148787 3.446245 12 H 3.676568 3.388953 2.141797 2.506157 4.270834 13 C 2.336362 1.351326 2.443182 3.444887 2.140464 14 H 2.863125 2.117584 3.401356 4.303099 2.457662 15 H 3.390034 2.702956 1.102595 1.869208 3.761508 16 H 2.207482 1.100071 2.678922 3.716419 1.864460 11 12 13 14 15 11 C 0.000000 12 H 1.102370 0.000000 13 C 1.428126 2.150113 0.000000 14 H 2.161122 2.402612 1.104039 0.000000 15 H 2.122781 3.099450 2.716617 3.795868 0.000000 16 H 2.757486 3.830910 2.151486 3.116083 2.099622 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536911 0.364669 -0.301023 2 6 0 0.694571 1.413362 -0.275483 3 1 0 2.435426 0.384450 0.342008 4 1 0 1.598611 -0.414655 -1.050430 5 1 0 0.815678 2.203340 0.476404 6 1 0 -0.152266 1.537908 -0.960083 7 6 0 -1.254306 0.899730 0.447877 8 6 0 0.662872 -1.299264 0.519951 9 1 0 1.451698 -2.053332 0.410376 10 1 0 -1.948938 1.739927 0.318301 11 6 0 -0.465081 -1.322025 -0.228712 12 1 0 -0.629691 -2.107448 -0.984513 13 6 0 -1.429085 -0.268542 -0.208379 14 1 0 -2.286445 -0.369639 -0.896576 15 1 0 0.682470 -0.700210 1.445406 16 1 0 -0.441839 1.052082 1.173717 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4341308 4.0520791 2.4589197 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 143.6657754878 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: "D:\Transition states\Tut part 2\TSpt2am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997275 -0.003598 0.000449 0.073678 Ang= -8.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.148629086310 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 1.0069 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 0.006609144 -0.023985069 0.033265115 2 6 0.004029921 -0.008092730 0.032672444 3 1 -0.000307929 -0.001328827 -0.002124196 4 1 -0.000117961 0.011593937 0.022764156 5 1 -0.001617117 -0.005615938 0.010194942 6 1 -0.000444989 0.001673692 0.029401992 7 6 -0.010769223 0.007600280 -0.035477887 8 6 0.006329549 -0.000956606 -0.037662888 9 1 0.001596437 0.000075055 -0.001755842 10 1 -0.000480976 -0.000754841 -0.001643466 11 6 -0.010530877 0.014660125 -0.009284447 12 1 0.001143899 -0.000383697 0.000573825 13 6 0.005083317 0.012007208 -0.006016978 14 1 0.001141541 0.000631258 -0.002354737 15 1 0.004650622 -0.002971389 -0.004272936 16 1 -0.006315357 -0.004152459 -0.028279098 ------------------------------------------------------------------- Cartesian Forces: Max 0.037662888 RMS 0.013672648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046053988 RMS 0.009245539 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.00142 0.00857 0.01118 0.01575 0.01651 Eigenvalues --- 0.01779 0.01891 0.02007 0.02167 0.02465 Eigenvalues --- 0.02600 0.03162 0.03643 0.03954 0.04579 Eigenvalues --- 0.05435 0.06818 0.07084 0.07574 0.08529 Eigenvalues --- 0.09347 0.09624 0.10743 0.12001 0.12258 Eigenvalues --- 0.13028 0.15430 0.20880 0.27646 0.30087 Eigenvalues --- 0.33186 0.34500 0.35023 0.35212 0.35993 Eigenvalues --- 0.37079 0.37431 0.37839 0.46243 0.72515 Eigenvalues --- 0.75961 0.84245 Eigenvectors required to have negative eigenvalues: D37 D6 D36 A9 A19 1 -0.35740 -0.27946 -0.26062 0.24267 -0.23179 D4 D39 D24 A29 D7 1 -0.22727 0.20193 0.19413 0.18550 0.18434 RFO step: Lambda0=9.468729021D-03 Lambda=-4.09375244D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.323 Iteration 1 RMS(Cart)= 0.03265874 RMS(Int)= 0.00108833 Iteration 2 RMS(Cart)= 0.00101550 RMS(Int)= 0.00053679 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00053679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54233 0.01028 0.00000 0.01388 0.01407 2.55640 R2 2.08830 0.00092 0.00000 0.00252 0.00252 2.09083 R3 2.04646 0.01349 0.00000 -0.00263 -0.00249 2.04398 R4 2.07360 -0.00109 0.00000 0.00100 0.00041 2.07401 R5 2.07123 0.00912 0.00000 -0.00498 -0.00506 2.06618 R6 3.54651 0.02604 0.00000 0.12659 0.12705 3.67356 R7 3.83770 0.04605 0.00000 0.13383 0.13366 3.97136 R8 3.48089 0.01958 0.00000 0.08522 0.08548 3.56637 R9 3.58755 0.03614 0.00000 0.11891 0.11870 3.70625 R10 2.07460 0.00027 0.00000 0.00021 0.00021 2.07481 R11 2.55364 0.01664 0.00000 0.00953 0.00946 2.56309 R12 2.07883 0.01455 0.00000 -0.00420 -0.00395 2.07488 R13 2.07257 0.00135 0.00000 0.00130 0.00130 2.07387 R14 2.55867 0.01457 0.00000 0.01386 0.01372 2.57240 R15 2.08360 0.00219 0.00000 0.00120 0.00120 2.08480 R16 2.08318 0.00020 0.00000 -0.00083 -0.00083 2.08235 R17 2.69877 -0.00146 0.00000 -0.01317 -0.01338 2.68539 R18 2.08633 0.00006 0.00000 -0.00053 -0.00053 2.08581 A1 2.07611 0.00472 0.00000 -0.01451 -0.01513 2.06098 A2 2.22656 -0.00872 0.00000 0.00116 -0.00046 2.22611 A3 1.94897 0.00597 0.00000 -0.00501 -0.00556 1.94341 A4 2.10028 0.00207 0.00000 -0.00713 -0.00769 2.09259 A5 2.16575 0.00136 0.00000 0.00390 0.00373 2.16948 A6 1.81701 -0.00173 0.00000 -0.01855 -0.01798 1.79903 A7 2.01690 -0.00357 0.00000 0.00391 0.00417 2.02108 A8 1.60715 -0.00363 0.00000 0.05443 0.05410 1.66125 A9 1.32029 0.01779 0.00000 -0.07609 -0.07574 1.24454 A10 1.51785 0.00495 0.00000 -0.05552 -0.05538 1.46247 A11 1.59329 0.00146 0.00000 -0.05700 -0.05703 1.53626 A12 1.57633 0.00769 0.00000 0.02745 0.02731 1.60364 A13 1.58485 -0.00991 0.00000 0.05712 0.05713 1.64199 A14 2.12057 -0.00410 0.00000 -0.00520 -0.00498 2.11559 A15 2.02550 -0.00307 0.00000 0.00306 0.00369 2.02919 A16 2.13612 0.00719 0.00000 0.00074 -0.00060 2.13551 A17 1.46141 0.00270 0.00000 -0.01949 -0.01937 1.44204 A18 1.53439 0.00872 0.00000 0.02835 0.02829 1.56268 A19 1.98689 -0.00637 0.00000 0.06455 0.06452 2.05141 A20 2.13219 0.00004 0.00000 -0.00955 -0.01004 2.12215 A21 2.03155 -0.00230 0.00000 -0.00342 -0.00413 2.02742 A22 2.08064 0.00061 0.00000 -0.00943 -0.01155 2.06908 A23 2.11235 -0.00123 0.00000 -0.00166 -0.00132 2.11103 A24 2.14367 0.00160 0.00000 -0.01119 -0.01223 2.13145 A25 2.02033 -0.00054 0.00000 0.00954 0.00983 2.03016 A26 2.16199 0.00378 0.00000 -0.01046 -0.01135 2.15064 A27 2.07410 -0.00127 0.00000 0.00029 0.00052 2.07462 A28 2.03507 -0.00280 0.00000 0.00616 0.00648 2.04155 A29 1.53516 0.00825 0.00000 -0.05960 -0.05967 1.47549 A30 1.91876 0.00450 0.00000 -0.06327 -0.06317 1.85559 D1 -0.15761 -0.00104 0.00000 -0.01962 -0.01953 -0.17714 D2 3.00895 0.00597 0.00000 -0.05441 -0.05453 2.95442 D3 -1.48641 0.00061 0.00000 0.00265 0.00258 -1.48383 D4 -3.00836 -0.01115 0.00000 0.06433 0.06438 -2.94398 D5 0.15821 -0.00414 0.00000 0.02954 0.02938 0.18759 D6 1.94603 -0.00950 0.00000 0.08660 0.08649 2.03252 D7 -1.81752 0.01267 0.00000 -0.06053 -0.06116 -1.87868 D8 1.59747 0.00313 0.00000 0.01980 0.01953 1.61700 D9 1.74724 -0.00501 0.00000 0.01327 0.01411 1.76135 D10 -1.37046 0.00163 0.00000 -0.01987 -0.01944 -1.38990 D11 -0.14835 -0.00060 0.00000 -0.00437 -0.00472 -0.15306 D12 -1.94095 0.00204 0.00000 -0.00148 -0.00040 -1.94135 D13 0.25772 0.00186 0.00000 0.01676 0.01773 0.27545 D14 -2.21435 -0.00255 0.00000 -0.00616 -0.00635 -2.22069 D15 1.92770 -0.00094 0.00000 0.00566 0.00625 1.93395 D16 -0.18740 -0.00449 0.00000 -0.01235 -0.01368 -0.20108 D17 2.28078 -0.00221 0.00000 0.02050 0.02010 2.30088 D18 -1.88152 -0.00606 0.00000 0.01496 0.01417 -1.86735 D19 0.25476 0.00113 0.00000 0.01713 0.01814 0.27289 D20 1.37993 -0.00477 0.00000 0.01911 0.01946 1.39938 D21 -1.58976 -0.00244 0.00000 0.04686 0.04705 -1.54271 D22 2.98050 0.00157 0.00000 -0.03104 -0.03081 2.94969 D23 0.01081 0.00389 0.00000 -0.00329 -0.00321 0.00760 D24 -0.21103 0.00196 0.00000 -0.06598 -0.06564 -0.27667 D25 3.10247 0.00428 0.00000 -0.03823 -0.03804 3.06443 D26 -0.14760 -0.00021 0.00000 -0.00400 -0.00437 -0.15197 D27 0.32106 -0.00241 0.00000 -0.03052 -0.02971 0.29135 D28 -1.75032 0.00311 0.00000 0.03142 0.03096 -1.71935 D29 -1.28165 0.00091 0.00000 0.00489 0.00562 -1.27603 D30 1.43867 0.00279 0.00000 0.06479 0.06440 1.50307 D31 1.90733 0.00058 0.00000 0.03827 0.03906 1.94640 D32 1.41574 0.00783 0.00000 -0.00481 -0.00467 1.41107 D33 -1.59514 0.00942 0.00000 0.02602 0.02595 -1.56919 D34 -0.00251 -0.00097 0.00000 -0.00112 -0.00084 -0.00335 D35 -3.01339 0.00062 0.00000 0.02971 0.02977 -2.98362 D36 -2.83768 0.00581 0.00000 0.08564 0.08546 -2.75221 D37 0.43463 0.00740 0.00000 0.11647 0.11608 0.55071 D38 0.11738 0.00658 0.00000 -0.03947 -0.03929 0.07808 D39 3.09059 0.00442 0.00000 -0.06713 -0.06690 3.02369 D40 -2.89988 0.00815 0.00000 -0.00945 -0.00933 -2.90921 D41 0.07332 0.00600 0.00000 -0.03712 -0.03693 0.03639 Item Value Threshold Converged? Maximum Force 0.046054 0.000450 NO RMS Force 0.009246 0.000300 NO Maximum Displacement 0.147973 0.001800 NO RMS Displacement 0.032853 0.001200 NO Predicted change in Energy=-8.668650D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.749044 -2.332771 0.108341 2 6 0 -3.098966 -2.417975 0.130460 3 1 0 -1.167439 -3.273906 0.121123 4 1 0 -1.137147 -1.487830 0.393945 5 1 0 -3.588035 -3.390728 -0.007763 6 1 0 -3.767530 -1.567507 0.289178 7 6 0 -3.980579 -1.644013 -1.658976 8 6 0 -1.091587 -1.675682 -1.698698 9 1 0 -0.006537 -1.660427 -1.534929 10 1 0 -5.066010 -1.585542 -1.504405 11 6 0 -1.812703 -0.526167 -1.806498 12 1 0 -1.324413 0.458606 -1.728718 13 6 0 -3.233563 -0.524847 -1.829456 14 1 0 -3.733749 0.458737 -1.803681 15 1 0 -1.504440 -2.600144 -2.136914 16 1 0 -3.555630 -2.652811 -1.744456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352789 0.000000 3 H 1.106419 2.112700 0.000000 4 H 1.081626 2.187081 1.807047 0.000000 5 H 2.124768 1.097517 2.426838 3.128776 0.000000 6 H 2.166245 1.093373 3.114565 2.633674 1.855944 7 C 2.928744 2.139706 3.706624 3.510553 2.435490 8 C 2.032093 2.815384 2.423184 2.101551 3.468846 9 H 2.487712 3.593120 2.587182 2.242459 4.260669 10 H 3.763185 2.689794 4.548820 4.364543 2.771830 11 C 2.633340 2.997535 3.417917 2.494619 3.820074 12 H 3.368514 3.857499 4.168716 2.886066 4.785712 13 C 3.037671 2.728245 3.953600 3.204030 3.414307 14 H 3.922677 3.524106 4.921731 3.919314 4.250286 15 H 2.274311 2.777892 2.380390 2.788799 3.082154 16 H 2.607496 1.943966 3.093477 3.432055 1.887240 6 7 8 9 10 6 H 0.000000 7 C 1.961262 0.000000 8 C 3.335269 2.889438 0.000000 9 H 4.181037 3.976011 1.097445 0.000000 10 H 2.214343 1.097940 3.980189 5.060119 0.000000 11 C 3.049197 2.443569 1.361254 2.150007 3.434755 12 H 3.761099 3.388376 2.147159 2.502928 4.269474 13 C 2.420924 1.356329 2.435072 3.433654 2.142100 14 H 2.913222 2.122127 3.398203 4.295950 2.458366 15 H 3.474743 2.697012 1.103228 1.867931 3.756895 16 H 2.314834 1.097980 2.651109 3.691177 1.864922 11 12 13 14 15 11 C 0.000000 12 H 1.101932 0.000000 13 C 1.421046 2.149926 0.000000 14 H 2.158810 2.410502 1.103761 0.000000 15 H 2.122635 3.091114 2.718686 3.799686 0.000000 16 H 2.750320 3.828772 2.153876 3.117204 2.089061 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.570380 0.145937 -0.302795 2 6 0 0.888511 1.313722 -0.265788 3 1 0 2.452297 0.036593 0.356317 4 1 0 1.580184 -0.586695 -1.098451 5 1 0 1.108799 2.051259 0.516552 6 1 0 0.113323 1.597603 -0.982698 7 6 0 -1.111290 1.052143 0.448856 8 6 0 0.478330 -1.359811 0.515465 9 1 0 1.165062 -2.207300 0.394847 10 1 0 -1.653335 1.993995 0.292098 11 6 0 -0.659295 -1.252950 -0.224402 12 1 0 -0.922821 -2.017942 -0.972463 13 6 0 -1.457846 -0.077521 -0.217018 14 1 0 -2.296984 -0.037882 -0.932953 15 1 0 0.534893 -0.820843 1.476415 16 1 0 -0.334157 1.062090 1.224436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4534273 4.0192642 2.4614314 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 143.4835339984 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: "D:\Transition states\Tut part 2\TSpt2am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997602 -0.002327 0.002170 0.069135 Ang= -7.94 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(RAM1) = 0.139691544185 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 1.0065 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 0.007806956 -0.021940334 0.023432605 2 6 0.001783338 -0.004330196 0.023443007 3 1 -0.000141717 -0.000971993 -0.002618351 4 1 -0.000734524 0.012859139 0.019080666 5 1 -0.001613967 -0.004837903 0.008999608 6 1 -0.000434585 0.002112561 0.025815405 7 6 -0.008295905 0.004852186 -0.027730864 8 6 0.005262357 -0.003034653 -0.030807903 9 1 0.001536872 0.000033294 -0.001796450 10 1 -0.000507269 -0.000902862 -0.002161201 11 6 -0.010191481 0.012696885 -0.005083897 12 1 0.001063364 -0.000326503 0.000682140 13 6 0.005383406 0.010343751 -0.002836390 14 1 0.000895613 0.000583326 -0.002843041 15 1 0.003832607 -0.003285379 -0.000746829 16 1 -0.005645065 -0.003851321 -0.024828504 ------------------------------------------------------------------- Cartesian Forces: Max 0.030807903 RMS 0.011154775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034040143 RMS 0.007075183 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00573 0.00860 0.01111 0.01567 0.01647 Eigenvalues --- 0.01777 0.01885 0.02008 0.02167 0.02407 Eigenvalues --- 0.02609 0.03168 0.03599 0.03953 0.04571 Eigenvalues --- 0.05413 0.06779 0.07093 0.07529 0.08473 Eigenvalues --- 0.09320 0.09461 0.10633 0.11945 0.12192 Eigenvalues --- 0.12932 0.15337 0.20932 0.27430 0.30010 Eigenvalues --- 0.33111 0.34471 0.35010 0.35196 0.35978 Eigenvalues --- 0.37061 0.37415 0.37818 0.46143 0.72390 Eigenvalues --- 0.75853 0.84024 Eigenvectors required to have negative eigenvalues: D37 D6 D36 A9 D4 1 0.33002 0.28331 0.25097 -0.24770 0.23713 A19 D24 D2 A29 A13 1 0.21291 -0.21009 -0.21008 -0.19829 0.19040 RFO step: Lambda0=3.673757807D-03 Lambda=-2.88122497D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.02728889 RMS(Int)= 0.00077107 Iteration 2 RMS(Cart)= 0.00081668 RMS(Int)= 0.00028762 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00028762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55640 0.00984 0.00000 0.01427 0.01429 2.57069 R2 2.09083 0.00072 0.00000 -0.00011 -0.00011 2.09072 R3 2.04398 0.01128 0.00000 0.00617 0.00623 2.05021 R4 2.07401 -0.00011 0.00000 0.00119 0.00070 2.07471 R5 2.06618 0.00726 0.00000 -0.00475 -0.00468 2.06150 R6 3.67356 0.02075 0.00000 0.13635 0.13648 3.81005 R7 3.97136 0.03404 0.00000 0.12940 0.12930 4.10065 R8 3.56637 0.01568 0.00000 0.09697 0.09730 3.66367 R9 3.70625 0.02908 0.00000 0.14940 0.14927 3.85552 R10 2.07481 0.00015 0.00000 -0.00030 -0.00030 2.07451 R11 2.56309 0.01354 0.00000 0.00859 0.00858 2.57167 R12 2.07488 0.01031 0.00000 -0.00541 -0.00543 2.06945 R13 2.07387 0.00125 0.00000 0.00279 0.00279 2.07666 R14 2.57240 0.01342 0.00000 0.01424 0.01424 2.58664 R15 2.08480 0.00162 0.00000 -0.00053 -0.00053 2.08427 R16 2.08235 0.00023 0.00000 0.00034 0.00034 2.08270 R17 2.68539 -0.00189 0.00000 -0.01339 -0.01340 2.67198 R18 2.08581 0.00005 0.00000 -0.00038 -0.00038 2.08542 A1 2.06098 0.00435 0.00000 -0.00296 -0.00319 2.05779 A2 2.22611 -0.00776 0.00000 -0.02113 -0.02181 2.20430 A3 1.94341 0.00530 0.00000 0.00888 0.00854 1.95195 A4 2.09259 0.00197 0.00000 -0.00224 -0.00276 2.08982 A5 2.16948 0.00074 0.00000 -0.00061 -0.00121 2.16827 A6 1.79903 -0.00101 0.00000 -0.00971 -0.00975 1.78927 A7 2.02108 -0.00268 0.00000 0.00246 0.00259 2.02367 A8 1.66125 -0.00214 0.00000 0.05684 0.05690 1.71815 A9 1.24454 0.01130 0.00000 -0.05848 -0.05884 1.18570 A10 1.46247 0.00295 0.00000 -0.05732 -0.05731 1.40516 A11 1.53626 0.00179 0.00000 -0.03065 -0.03048 1.50578 A12 1.60364 0.00489 0.00000 0.01029 0.01000 1.61364 A13 1.64199 -0.00715 0.00000 0.04973 0.04974 1.69172 A14 2.11559 -0.00263 0.00000 -0.00249 -0.00245 2.11314 A15 2.02919 -0.00258 0.00000 0.00109 0.00122 2.03041 A16 2.13551 0.00520 0.00000 -0.00106 -0.00175 2.13376 A17 1.44204 0.00252 0.00000 0.00070 0.00094 1.44298 A18 1.56268 0.00530 0.00000 0.00855 0.00831 1.57100 A19 2.05141 -0.00578 0.00000 0.02390 0.02356 2.07496 A20 2.12215 -0.00061 0.00000 -0.01645 -0.01649 2.10566 A21 2.02742 -0.00225 0.00000 -0.01254 -0.01273 2.01468 A22 2.06908 0.00185 0.00000 0.01404 0.01346 2.08254 A23 2.11103 -0.00163 0.00000 -0.01011 -0.00987 2.10116 A24 2.13145 0.00230 0.00000 -0.00069 -0.00116 2.13028 A25 2.03016 -0.00075 0.00000 0.00949 0.00968 2.03984 A26 2.15064 0.00287 0.00000 -0.00891 -0.00941 2.14123 A27 2.07462 -0.00071 0.00000 0.00377 0.00397 2.07859 A28 2.04155 -0.00229 0.00000 0.00387 0.00412 2.04567 A29 1.47549 0.00606 0.00000 -0.05121 -0.05141 1.42408 A30 1.85559 0.00329 0.00000 -0.05985 -0.05974 1.79585 D1 -0.17714 -0.00036 0.00000 -0.00495 -0.00497 -0.18211 D2 2.95442 0.00416 0.00000 -0.05492 -0.05477 2.89965 D3 -1.48383 0.00095 0.00000 0.01037 0.01055 -1.47328 D4 -2.94398 -0.00821 0.00000 0.04510 0.04486 -2.89912 D5 0.18759 -0.00368 0.00000 -0.00488 -0.00494 0.18264 D6 2.03252 -0.00689 0.00000 0.06042 0.06038 2.09290 D7 -1.87868 0.00895 0.00000 -0.04384 -0.04365 -1.92233 D8 1.61700 0.00149 0.00000 0.00506 0.00528 1.62228 D9 1.76135 -0.00306 0.00000 0.02972 0.02989 1.79124 D10 -1.38990 0.00132 0.00000 -0.01842 -0.01823 -1.40813 D11 -0.15306 -0.00042 0.00000 -0.00088 -0.00123 -0.15429 D12 -1.94135 0.00178 0.00000 -0.00360 -0.00300 -1.94435 D13 0.27545 0.00151 0.00000 0.01337 0.01404 0.28949 D14 -2.22069 -0.00172 0.00000 -0.00603 -0.00619 -2.22688 D15 1.93395 -0.00004 0.00000 0.01204 0.01184 1.94579 D16 -0.20108 -0.00360 0.00000 -0.01731 -0.01758 -0.21866 D17 2.30088 -0.00158 0.00000 0.01128 0.01121 2.31209 D18 -1.86735 -0.00428 0.00000 0.00804 0.00797 -1.85938 D19 0.27289 0.00086 0.00000 0.01227 0.01291 0.28581 D20 1.39938 -0.00361 0.00000 0.01370 0.01366 1.41304 D21 -1.54271 -0.00258 0.00000 0.02088 0.02088 -1.52182 D22 2.94969 0.00140 0.00000 -0.01596 -0.01597 2.93373 D23 0.00760 0.00243 0.00000 -0.00879 -0.00874 -0.00114 D24 -0.27667 0.00123 0.00000 -0.05186 -0.05174 -0.32841 D25 3.06443 0.00226 0.00000 -0.04469 -0.04452 3.01991 D26 -0.15197 -0.00011 0.00000 -0.00047 -0.00071 -0.15268 D27 0.29135 -0.00167 0.00000 -0.02152 -0.02076 0.27060 D28 -1.71935 0.00160 0.00000 0.00917 0.00875 -1.71060 D29 -1.27603 0.00003 0.00000 -0.01189 -0.01129 -1.28732 D30 1.50307 0.00178 0.00000 0.04356 0.04310 1.54617 D31 1.94640 0.00021 0.00000 0.02251 0.02305 1.96945 D32 1.41107 0.00571 0.00000 0.00855 0.00860 1.41967 D33 -1.56919 0.00643 0.00000 0.01762 0.01765 -1.55154 D34 -0.00335 -0.00063 0.00000 0.00067 0.00082 -0.00253 D35 -2.98362 0.00008 0.00000 0.00973 0.00987 -2.97375 D36 -2.75221 0.00282 0.00000 0.04679 0.04686 -2.70535 D37 0.55071 0.00353 0.00000 0.05585 0.05591 0.60662 D38 0.07808 0.00425 0.00000 -0.02770 -0.02759 0.05049 D39 3.02369 0.00339 0.00000 -0.03472 -0.03467 2.98902 D40 -2.90921 0.00503 0.00000 -0.01736 -0.01717 -2.92639 D41 0.03639 0.00418 0.00000 -0.02438 -0.02425 0.01214 Item Value Threshold Converged? Maximum Force 0.034040 0.000450 NO RMS Force 0.007075 0.000300 NO Maximum Displacement 0.135730 0.001800 NO RMS Displacement 0.027321 0.001200 NO Predicted change in Energy=-8.864272D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.746220 -2.323179 0.115664 2 6 0 -3.103316 -2.414182 0.139300 3 1 0 -1.164200 -3.264073 0.112266 4 1 0 -1.152794 -1.482778 0.460088 5 1 0 -3.586713 -3.387211 -0.018489 6 1 0 -3.770545 -1.580090 0.361003 7 6 0 -3.976459 -1.645531 -1.667776 8 6 0 -1.100994 -1.686528 -1.699677 9 1 0 -0.014775 -1.657338 -1.535636 10 1 0 -5.057954 -1.588835 -1.488112 11 6 0 -1.818848 -0.527993 -1.826466 12 1 0 -1.314726 0.450006 -1.762946 13 6 0 -3.232721 -0.518693 -1.838225 14 1 0 -3.731216 0.464911 -1.795041 15 1 0 -1.486255 -2.613405 -2.156804 16 1 0 -3.559634 -2.648085 -1.810594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360349 0.000000 3 H 1.106363 2.117361 0.000000 4 H 1.084922 2.185167 1.814971 0.000000 5 H 2.130159 1.097887 2.429162 3.127277 0.000000 6 H 2.170314 1.090897 3.112989 2.621432 1.855666 7 C 2.934932 2.149122 3.700949 3.539403 2.430123 8 C 2.029065 2.814359 2.403285 2.169973 3.449278 9 H 2.483553 3.594066 2.572616 2.304012 4.248875 10 H 3.752191 2.674000 4.530888 4.365432 2.749272 11 C 2.645720 3.011943 3.416631 2.565846 3.816969 12 H 3.377265 3.875715 4.163347 2.950213 4.788454 13 C 3.046889 2.742303 3.952252 3.246197 3.415427 14 H 3.919751 3.524927 4.912505 3.940477 4.244510 15 H 2.305628 2.815434 2.382386 2.870128 3.095657 16 H 2.665427 2.016190 3.132879 3.508106 1.938731 6 7 8 9 10 6 H 0.000000 7 C 2.040252 0.000000 8 C 3.374054 2.875935 0.000000 9 H 4.208208 3.963905 1.098923 0.000000 10 H 2.253159 1.097781 3.963816 5.043868 0.000000 11 C 3.114651 2.435027 1.368792 2.148181 3.425153 12 H 3.829295 3.388976 2.148130 2.486452 4.271318 13 C 2.500484 1.360868 2.434604 3.426843 2.144587 14 H 2.971886 2.128452 3.399390 4.287559 2.464206 15 H 3.553178 2.716072 1.102947 1.861496 3.775437 16 H 2.429183 1.095105 2.642311 3.690962 1.863053 11 12 13 14 15 11 C 0.000000 12 H 1.102115 0.000000 13 C 1.413953 2.150059 0.000000 14 H 2.154994 2.416749 1.103558 0.000000 15 H 2.137448 3.093386 2.745807 3.827108 0.000000 16 H 2.743242 3.826232 2.154517 3.117760 2.102371 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.582117 0.032131 -0.301449 2 6 0 0.986170 1.254204 -0.257458 3 1 0 2.437895 -0.151237 0.375352 4 1 0 1.577107 -0.655001 -1.141021 5 1 0 1.242282 1.956360 0.546744 6 1 0 0.289726 1.624828 -1.010889 7 6 0 -1.037242 1.119291 0.454108 8 6 0 0.379022 -1.382998 0.515298 9 1 0 0.996709 -2.282263 0.383324 10 1 0 -1.490417 2.104649 0.284329 11 6 0 -0.757011 -1.201842 -0.226459 12 1 0 -1.064787 -1.956649 -0.968212 13 6 0 -1.463910 0.022718 -0.229590 14 1 0 -2.279851 0.132438 -0.964466 15 1 0 0.468478 -0.886677 1.496194 16 1 0 -0.312019 1.052523 1.271939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4519901 3.9744439 2.4560204 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 143.1947653195 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: "D:\Transition states\Tut part 2\TSpt2am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999356 -0.002646 0.002800 0.035668 Ang= -4.11 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(RAM1) = 0.130616432920 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 1.0061 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 0.006177666 -0.017425904 0.016653538 2 6 0.001990623 -0.002455158 0.015626056 3 1 -0.000012944 -0.000451453 -0.002446050 4 1 -0.001467696 0.010547128 0.014744858 5 1 -0.001323955 -0.003889572 0.007652762 6 1 -0.000506234 0.002551292 0.021543666 7 6 -0.006041895 0.003695366 -0.019971785 8 6 0.004160747 -0.001505117 -0.023796122 9 1 0.001003613 -0.000096611 -0.001303434 10 1 -0.000487618 -0.000802283 -0.002180991 11 6 -0.006192704 0.008461194 -0.003272923 12 1 0.000636197 -0.000271162 0.000733143 13 6 0.004000629 0.007837444 -0.000750510 14 1 0.000495215 0.000366363 -0.002743724 15 1 0.001983109 -0.002309261 0.000559530 16 1 -0.004414751 -0.004252267 -0.021048017 ------------------------------------------------------------------- Cartesian Forces: Max 0.023796122 RMS 0.008536226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024500091 RMS 0.005187775 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00485 0.00877 0.01105 0.01627 0.01654 Eigenvalues --- 0.01778 0.01870 0.02026 0.02168 0.02309 Eigenvalues --- 0.02606 0.03147 0.03557 0.03893 0.04547 Eigenvalues --- 0.05389 0.06729 0.07043 0.07490 0.08350 Eigenvalues --- 0.09244 0.09339 0.10548 0.11923 0.12162 Eigenvalues --- 0.12817 0.15184 0.20667 0.27141 0.29916 Eigenvalues --- 0.33043 0.34401 0.34962 0.35149 0.35962 Eigenvalues --- 0.37015 0.37398 0.37800 0.46079 0.72286 Eigenvalues --- 0.75771 0.83855 Eigenvectors required to have negative eigenvalues: D37 D6 D36 D4 A9 1 0.35739 0.27974 0.25130 0.23656 -0.23471 A19 D24 D2 A29 A10 1 0.23157 -0.21994 -0.20476 -0.19183 -0.19087 RFO step: Lambda0=1.351293128D-03 Lambda=-2.02938673D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.02499242 RMS(Int)= 0.00067573 Iteration 2 RMS(Cart)= 0.00066261 RMS(Int)= 0.00025693 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00025693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57069 0.00682 0.00000 0.01100 0.01089 2.58158 R2 2.09072 0.00038 0.00000 -0.00180 -0.00180 2.08892 R3 2.05021 0.00812 0.00000 0.00738 0.00731 2.05752 R4 2.07471 0.00037 0.00000 0.00036 -0.00013 2.07458 R5 2.06150 0.00593 0.00000 -0.00153 -0.00137 2.06012 R6 3.81005 0.01595 0.00000 0.13862 0.13870 3.94874 R7 4.10065 0.02450 0.00000 0.11693 0.11683 4.21749 R8 3.66367 0.01206 0.00000 0.10269 0.10299 3.76666 R9 3.85552 0.02230 0.00000 0.16426 0.16418 4.01969 R10 2.07451 0.00008 0.00000 -0.00024 -0.00024 2.07426 R11 2.57167 0.01023 0.00000 0.00873 0.00886 2.58053 R12 2.06945 0.00793 0.00000 -0.00209 -0.00216 2.06729 R13 2.07666 0.00079 0.00000 0.00143 0.00143 2.07809 R14 2.58664 0.00865 0.00000 0.01038 0.01036 2.59701 R15 2.08427 0.00102 0.00000 -0.00036 -0.00036 2.08391 R16 2.08270 0.00009 0.00000 -0.00032 -0.00032 2.08237 R17 2.67198 -0.00091 0.00000 -0.00832 -0.00821 2.66377 R18 2.08542 0.00000 0.00000 -0.00039 -0.00039 2.08504 A1 2.05779 0.00346 0.00000 0.00688 0.00695 2.06474 A2 2.20430 -0.00560 0.00000 -0.03102 -0.03144 2.17285 A3 1.95195 0.00378 0.00000 0.01391 0.01384 1.96579 A4 2.08982 0.00166 0.00000 0.00109 0.00047 2.09029 A5 2.16827 0.00027 0.00000 -0.00633 -0.00716 2.16110 A6 1.78927 -0.00065 0.00000 -0.00602 -0.00604 1.78324 A7 2.02367 -0.00180 0.00000 0.00241 0.00247 2.02613 A8 1.71815 -0.00090 0.00000 0.06035 0.06053 1.77868 A9 1.18570 0.00803 0.00000 -0.04248 -0.04294 1.14277 A10 1.40516 0.00150 0.00000 -0.05975 -0.05973 1.34543 A11 1.50578 0.00157 0.00000 -0.01470 -0.01437 1.49142 A12 1.61364 0.00297 0.00000 0.00067 0.00025 1.61389 A13 1.69172 -0.00474 0.00000 0.04620 0.04609 1.73781 A14 2.11314 -0.00178 0.00000 -0.00402 -0.00411 2.10903 A15 2.03041 -0.00205 0.00000 -0.00515 -0.00532 2.02509 A16 2.13376 0.00380 0.00000 0.00534 0.00498 2.13874 A17 1.44298 0.00201 0.00000 0.00463 0.00480 1.44778 A18 1.57100 0.00362 0.00000 0.00600 0.00569 1.57669 A19 2.07496 -0.00484 0.00000 0.01410 0.01414 2.08911 A20 2.10566 -0.00039 0.00000 -0.00856 -0.00850 2.09716 A21 2.01468 -0.00139 0.00000 -0.00724 -0.00738 2.00731 A22 2.08254 0.00128 0.00000 0.00398 0.00370 2.08624 A23 2.10116 -0.00105 0.00000 -0.00419 -0.00409 2.09707 A24 2.13028 0.00161 0.00000 -0.00407 -0.00435 2.12593 A25 2.03984 -0.00060 0.00000 0.00642 0.00652 2.04635 A26 2.14123 0.00233 0.00000 -0.00331 -0.00341 2.13782 A27 2.07859 -0.00070 0.00000 0.00139 0.00143 2.08003 A28 2.04567 -0.00165 0.00000 0.00247 0.00252 2.04819 A29 1.42408 0.00393 0.00000 -0.04823 -0.04840 1.37568 A30 1.79585 0.00202 0.00000 -0.05824 -0.05806 1.73778 D1 -0.18211 0.00013 0.00000 0.01074 0.01068 -0.17144 D2 2.89965 0.00280 0.00000 -0.04837 -0.04817 2.85148 D3 -1.47328 0.00123 0.00000 0.02225 0.02242 -1.45086 D4 -2.89912 -0.00576 0.00000 0.03666 0.03643 -2.86269 D5 0.18264 -0.00309 0.00000 -0.02245 -0.02242 0.16023 D6 2.09290 -0.00466 0.00000 0.04816 0.04817 2.14107 D7 -1.92233 0.00661 0.00000 -0.02849 -0.02807 -1.95040 D8 1.62228 0.00093 0.00000 -0.00323 -0.00291 1.61937 D9 1.79124 -0.00178 0.00000 0.03690 0.03684 1.82808 D10 -1.40813 0.00090 0.00000 -0.02021 -0.02008 -1.42821 D11 -0.15429 -0.00035 0.00000 -0.00033 -0.00071 -0.15500 D12 -1.94435 0.00145 0.00000 -0.00217 -0.00186 -1.94621 D13 0.28949 0.00115 0.00000 0.01277 0.01336 0.30285 D14 -2.22688 -0.00082 0.00000 0.00576 0.00556 -2.22132 D15 1.94579 0.00027 0.00000 0.01566 0.01532 1.96111 D16 -0.21866 -0.00188 0.00000 0.00163 0.00147 -0.21719 D17 2.31209 -0.00121 0.00000 0.00332 0.00349 2.31558 D18 -1.85938 -0.00312 0.00000 -0.00091 -0.00074 -1.86013 D19 0.28581 0.00063 0.00000 0.01063 0.01114 0.29695 D20 1.41304 -0.00237 0.00000 0.00943 0.00935 1.42239 D21 -1.52182 -0.00204 0.00000 0.00598 0.00587 -1.51595 D22 2.93373 0.00123 0.00000 -0.00739 -0.00729 2.92644 D23 -0.00114 0.00155 0.00000 -0.01084 -0.01076 -0.01190 D24 -0.32841 0.00078 0.00000 -0.04690 -0.04683 -0.37524 D25 3.01991 0.00110 0.00000 -0.05035 -0.05030 2.96961 D26 -0.15268 -0.00008 0.00000 0.00059 0.00042 -0.15226 D27 0.27060 -0.00121 0.00000 -0.01732 -0.01664 0.25395 D28 -1.71060 0.00073 0.00000 -0.00513 -0.00529 -1.71590 D29 -1.28732 -0.00040 0.00000 -0.02304 -0.02236 -1.30968 D30 1.54617 0.00117 0.00000 0.03260 0.03244 1.57861 D31 1.96945 0.00003 0.00000 0.01469 0.01537 1.98482 D32 1.41967 0.00421 0.00000 0.00461 0.00462 1.42429 D33 -1.55154 0.00459 0.00000 0.01707 0.01706 -1.53448 D34 -0.00253 -0.00034 0.00000 -0.00514 -0.00503 -0.00756 D35 -2.97375 0.00004 0.00000 0.00731 0.00742 -2.96633 D36 -2.70535 0.00129 0.00000 0.02716 0.02709 -2.67826 D37 0.60662 0.00167 0.00000 0.03961 0.03954 0.64616 D38 0.05049 0.00295 0.00000 -0.02061 -0.02066 0.02983 D39 2.98902 0.00272 0.00000 -0.01732 -0.01735 2.97167 D40 -2.92639 0.00336 0.00000 -0.00763 -0.00761 -2.93400 D41 0.01214 0.00314 0.00000 -0.00434 -0.00430 0.00784 Item Value Threshold Converged? Maximum Force 0.024500 0.000450 NO RMS Force 0.005188 0.000300 NO Maximum Displacement 0.142952 0.001800 NO RMS Displacement 0.025006 0.001200 NO Predicted change in Energy=-7.339665D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.743035 -2.321736 0.125186 2 6 0 -3.106091 -2.409188 0.151445 3 1 0 -1.158136 -3.259354 0.098801 4 1 0 -1.171337 -1.482186 0.517338 5 1 0 -3.593361 -3.378531 -0.016339 6 1 0 -3.761571 -1.586100 0.436651 7 6 0 -3.972296 -1.650403 -1.679040 8 6 0 -1.105030 -1.691309 -1.703651 9 1 0 -0.018335 -1.655769 -1.538960 10 1 0 -5.051299 -1.593404 -1.485792 11 6 0 -1.820715 -0.526380 -1.842836 12 1 0 -1.309413 0.447913 -1.782812 13 6 0 -3.230280 -0.516340 -1.846554 14 1 0 -3.730384 0.465910 -1.796847 15 1 0 -1.474900 -2.616300 -2.176577 16 1 0 -3.571190 -2.649826 -1.871459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366112 0.000000 3 H 1.105409 2.126049 0.000000 4 H 1.088791 2.176347 1.825835 0.000000 5 H 2.135544 1.097819 2.440857 3.122040 0.000000 6 H 2.170866 1.090169 3.113165 2.593573 1.856421 7 C 2.945424 2.162577 3.697153 3.563389 2.427878 8 C 2.036942 2.821520 2.389649 2.231797 3.447539 9 H 2.487465 3.599910 2.559862 2.363875 4.250540 10 H 3.751044 2.670183 4.521399 4.367952 2.733414 11 C 2.665042 3.028914 3.417326 2.627866 3.822713 12 H 3.391083 3.890043 4.160190 3.005834 4.793591 13 C 3.059267 2.755050 3.949977 3.280258 3.416673 14 H 3.926161 3.528707 4.907905 3.962228 4.238951 15 H 2.335974 2.850152 2.385625 2.938629 3.120176 16 H 2.726974 2.089585 3.174316 3.581764 1.993232 6 7 8 9 10 6 H 0.000000 7 C 2.127131 0.000000 8 C 3.413088 2.867663 0.000000 9 H 4.233167 3.956445 1.099678 0.000000 10 H 2.315002 1.097653 3.953490 5.033631 0.000000 11 C 3.175845 2.433015 1.374277 2.148589 3.420921 12 H 3.882822 3.391850 2.150421 2.480287 4.272811 13 C 2.576758 1.365557 2.432624 3.421915 2.146235 14 H 3.033188 2.133350 3.399229 4.283379 2.466242 15 H 3.622034 2.723506 1.102757 1.857622 3.783402 16 H 2.548554 1.093963 2.651200 3.704252 1.858894 11 12 13 14 15 11 C 0.000000 12 H 1.101943 0.000000 13 C 1.409606 2.150251 0.000000 14 H 2.152578 2.421079 1.103354 0.000000 15 H 2.144467 3.093840 2.756829 3.838153 0.000000 16 H 2.752092 3.836598 2.160694 3.120692 2.118644 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.591605 -0.077836 -0.293641 2 6 0 1.080060 1.188215 -0.252430 3 1 0 2.409023 -0.335778 0.404374 4 1 0 1.569617 -0.723554 -1.170015 5 1 0 1.365930 1.865254 0.563109 6 1 0 0.473234 1.623642 -1.046555 7 6 0 -0.961637 1.182263 0.460433 8 6 0 0.274628 -1.404654 0.515223 9 1 0 0.825259 -2.346733 0.378896 10 1 0 -1.332374 2.200002 0.282664 11 6 0 -0.848804 -1.147044 -0.233224 12 1 0 -1.198008 -1.880432 -0.977856 13 6 0 -1.460636 0.122828 -0.241953 14 1 0 -2.254324 0.298033 -0.988111 15 1 0 0.383364 -0.940798 1.509752 16 1 0 -0.293016 1.057731 1.317284 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4390639 3.9228941 2.4442820 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 142.8514505077 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: "D:\Transition states\Tut part 2\TSpt2am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999368 -0.002255 0.003798 0.035268 Ang= -4.07 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(RAM1) = 0.123121359643 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 1.0057 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 0.003508601 -0.012689701 0.012164171 2 6 0.002474848 -0.001338160 0.009674568 3 1 -0.000103493 -0.000115090 -0.002069570 4 1 -0.001322633 0.007744323 0.010439281 5 1 -0.001197663 -0.003089093 0.006127774 6 1 -0.000423230 0.002447029 0.016731431 7 6 -0.003247260 0.003772745 -0.013607342 8 6 0.003299834 0.000752076 -0.019398536 9 1 0.000584613 -0.000121036 -0.000809969 10 1 -0.000478842 -0.000559088 -0.001801287 11 6 -0.003746746 0.004324751 -0.000866240 12 1 0.000486514 -0.000196016 0.000582354 13 6 0.002033272 0.004405966 0.000202574 14 1 0.000224852 0.000220819 -0.002274351 15 1 0.000794893 -0.001967686 0.001925057 16 1 -0.002887559 -0.003591839 -0.017019913 ------------------------------------------------------------------- Cartesian Forces: Max 0.019398536 RMS 0.006319694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017111808 RMS 0.003604786 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00040 0.00874 0.01058 0.01580 0.01636 Eigenvalues --- 0.01746 0.01879 0.01934 0.02134 0.02254 Eigenvalues --- 0.02599 0.03088 0.03549 0.03844 0.04527 Eigenvalues --- 0.05325 0.06676 0.06933 0.07449 0.08191 Eigenvalues --- 0.09166 0.09250 0.10481 0.11924 0.12128 Eigenvalues --- 0.12720 0.15022 0.20432 0.26797 0.29821 Eigenvalues --- 0.32972 0.34308 0.34913 0.35125 0.35948 Eigenvalues --- 0.36966 0.37386 0.37785 0.46036 0.72209 Eigenvalues --- 0.75701 0.83833 Eigenvectors required to have negative eigenvalues: D37 D6 D36 D24 A9 1 0.35387 0.27091 0.24644 -0.23598 -0.22685 D4 A19 D2 A29 D30 1 0.22481 0.21925 -0.20615 -0.19033 0.18668 RFO step: Lambda0=2.795350813D-03 Lambda=-1.45841922D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.345 Iteration 1 RMS(Cart)= 0.02895293 RMS(Int)= 0.00110994 Iteration 2 RMS(Cart)= 0.00107312 RMS(Int)= 0.00045690 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00045690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58158 0.00377 0.00000 0.01594 0.01588 2.59746 R2 2.08892 0.00009 0.00000 -0.00019 -0.00019 2.08873 R3 2.05752 0.00556 0.00000 0.00710 0.00710 2.06462 R4 2.07458 0.00066 0.00000 0.00075 0.00021 2.07479 R5 2.06012 0.00457 0.00000 0.00121 0.00129 2.06141 R6 3.94874 0.01163 0.00000 0.11955 0.11987 4.06861 R7 4.21749 0.01711 0.00000 0.09176 0.09159 4.30908 R8 3.76666 0.00904 0.00000 0.09032 0.09062 3.85729 R9 4.01969 0.01601 0.00000 0.13085 0.13064 4.15033 R10 2.07426 0.00012 0.00000 0.00015 0.00015 2.07442 R11 2.58053 0.00561 0.00000 0.01190 0.01201 2.59254 R12 2.06729 0.00589 0.00000 0.00227 0.00227 2.06956 R13 2.07809 0.00045 0.00000 0.00197 0.00197 2.08006 R14 2.59701 0.00440 0.00000 0.01438 0.01433 2.61133 R15 2.08391 0.00056 0.00000 0.00095 0.00095 2.08486 R16 2.08237 0.00008 0.00000 -0.00084 -0.00084 2.08153 R17 2.66377 -0.00052 0.00000 -0.01451 -0.01446 2.64931 R18 2.08504 -0.00001 0.00000 -0.00097 -0.00097 2.08407 A1 2.06474 0.00232 0.00000 -0.00549 -0.00581 2.05893 A2 2.17285 -0.00355 0.00000 -0.02579 -0.02718 2.14568 A3 1.96579 0.00263 0.00000 0.00657 0.00608 1.97187 A4 2.09029 0.00132 0.00000 -0.00379 -0.00471 2.08558 A5 2.16110 -0.00002 0.00000 -0.00719 -0.00837 2.15273 A6 1.78324 -0.00045 0.00000 -0.01582 -0.01568 1.76756 A7 2.02613 -0.00115 0.00000 0.00382 0.00361 2.02974 A8 1.77868 -0.00022 0.00000 0.08145 0.08151 1.86019 A9 1.14277 0.00556 0.00000 -0.06572 -0.06622 1.07655 A10 1.34543 0.00065 0.00000 -0.08028 -0.08028 1.26515 A11 1.49142 0.00114 0.00000 -0.03972 -0.03938 1.45204 A12 1.61389 0.00178 0.00000 0.01452 0.01396 1.62785 A13 1.73781 -0.00290 0.00000 0.07292 0.07287 1.81068 A14 2.10903 -0.00117 0.00000 -0.00424 -0.00437 2.10466 A15 2.02509 -0.00140 0.00000 -0.00257 -0.00226 2.02283 A16 2.13874 0.00251 0.00000 -0.00088 -0.00251 2.13623 A17 1.44778 0.00152 0.00000 -0.00331 -0.00309 1.44469 A18 1.57669 0.00207 0.00000 0.01891 0.01869 1.59538 A19 2.08911 -0.00418 0.00000 0.03385 0.03378 2.12289 A20 2.09716 -0.00018 0.00000 -0.01095 -0.01101 2.08616 A21 2.00731 -0.00091 0.00000 -0.00951 -0.00992 1.99739 A22 2.08624 0.00126 0.00000 -0.00394 -0.00505 2.08119 A23 2.09707 -0.00089 0.00000 -0.00251 -0.00223 2.09484 A24 2.12593 0.00135 0.00000 -0.01282 -0.01360 2.11233 A25 2.04635 -0.00044 0.00000 0.01151 0.01173 2.05808 A26 2.13782 0.00166 0.00000 -0.01285 -0.01340 2.12443 A27 2.08003 -0.00055 0.00000 0.00054 0.00074 2.08077 A28 2.04819 -0.00105 0.00000 0.00996 0.01022 2.05841 A29 1.37568 0.00233 0.00000 -0.07592 -0.07606 1.29962 A30 1.73778 0.00106 0.00000 -0.08317 -0.08281 1.65497 D1 -0.17144 0.00036 0.00000 -0.00184 -0.00180 -0.17324 D2 2.85148 0.00179 0.00000 -0.07649 -0.07621 2.77527 D3 -1.45086 0.00111 0.00000 0.01370 0.01379 -1.43707 D4 -2.86269 -0.00413 0.00000 0.06230 0.06200 -2.80069 D5 0.16023 -0.00270 0.00000 -0.01235 -0.01240 0.14782 D6 2.14107 -0.00337 0.00000 0.07784 0.07759 2.21867 D7 -1.95040 0.00470 0.00000 -0.04682 -0.04656 -1.99696 D8 1.61937 0.00040 0.00000 0.01633 0.01658 1.63595 D9 1.82808 -0.00102 0.00000 0.04007 0.04036 1.86843 D10 -1.42821 0.00051 0.00000 -0.03252 -0.03234 -1.46055 D11 -0.15500 -0.00024 0.00000 -0.00249 -0.00303 -0.15803 D12 -1.94621 0.00106 0.00000 -0.00761 -0.00676 -1.95296 D13 0.30285 0.00074 0.00000 0.01374 0.01486 0.31771 D14 -2.22132 -0.00050 0.00000 -0.00106 -0.00137 -2.22269 D15 1.96111 0.00006 0.00000 0.01242 0.01211 1.97322 D16 -0.21719 -0.00123 0.00000 -0.00965 -0.01031 -0.22750 D17 2.31558 -0.00086 0.00000 0.00325 0.00294 2.31852 D18 -1.86013 -0.00215 0.00000 -0.00209 -0.00263 -1.86276 D19 0.29695 0.00036 0.00000 0.01230 0.01327 0.31022 D20 1.42239 -0.00125 0.00000 0.01486 0.01494 1.43733 D21 -1.51595 -0.00142 0.00000 0.02743 0.02742 -1.48853 D22 2.92644 0.00114 0.00000 -0.02277 -0.02260 2.90384 D23 -0.01190 0.00097 0.00000 -0.01020 -0.01011 -0.02202 D24 -0.37524 0.00057 0.00000 -0.08225 -0.08193 -0.45718 D25 2.96961 0.00040 0.00000 -0.06968 -0.06945 2.90016 D26 -0.15226 -0.00002 0.00000 -0.00109 -0.00144 -0.15370 D27 0.25395 -0.00075 0.00000 -0.01521 -0.01449 0.23947 D28 -1.71590 0.00033 0.00000 0.00850 0.00823 -1.70767 D29 -1.30968 -0.00040 0.00000 -0.00562 -0.00482 -1.31450 D30 1.57861 0.00088 0.00000 0.06546 0.06515 1.64376 D31 1.98482 0.00015 0.00000 0.05135 0.05210 2.03692 D32 1.42429 0.00306 0.00000 -0.00119 -0.00110 1.42319 D33 -1.53448 0.00298 0.00000 0.02266 0.02261 -1.51187 D34 -0.00756 0.00008 0.00000 -0.00926 -0.00900 -0.01656 D35 -2.96633 0.00000 0.00000 0.01459 0.01471 -2.95163 D36 -2.67826 -0.00009 0.00000 0.05159 0.05148 -2.62678 D37 0.64616 -0.00016 0.00000 0.07544 0.07518 0.72134 D38 0.02983 0.00194 0.00000 -0.02698 -0.02688 0.00296 D39 2.97167 0.00215 0.00000 -0.04031 -0.04020 2.93147 D40 -2.93400 0.00192 0.00000 -0.00248 -0.00233 -2.93633 D41 0.00784 0.00213 0.00000 -0.01581 -0.01566 -0.00782 Item Value Threshold Converged? Maximum Force 0.017112 0.000450 NO RMS Force 0.003605 0.000300 NO Maximum Displacement 0.138776 0.001800 NO RMS Displacement 0.029220 0.001200 NO Predicted change in Energy=-3.507686D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.742924 -2.305696 0.116480 2 6 0 -3.114197 -2.394795 0.147542 3 1 0 -1.163099 -3.245948 0.078625 4 1 0 -1.190585 -1.482132 0.575093 5 1 0 -3.597043 -3.364723 -0.030075 6 1 0 -3.759066 -1.593132 0.510088 7 6 0 -3.954439 -1.660745 -1.676422 8 6 0 -1.119169 -1.701735 -1.693450 9 1 0 -0.032258 -1.664410 -1.523687 10 1 0 -5.027706 -1.610801 -1.451426 11 6 0 -1.822701 -0.524621 -1.863684 12 1 0 -1.298618 0.442911 -1.813525 13 6 0 -3.224586 -0.513000 -1.855705 14 1 0 -3.732856 0.463661 -1.792004 15 1 0 -1.471285 -2.617790 -2.197476 16 1 0 -3.566839 -2.650048 -1.941822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374515 0.000000 3 H 1.105308 2.129788 0.000000 4 H 1.092549 2.171644 1.832562 0.000000 5 H 2.140275 1.097930 2.439264 3.114711 0.000000 6 H 2.174281 1.090851 3.107572 2.571700 1.859183 7 C 2.919119 2.138148 3.658502 3.569329 2.396191 8 C 2.007408 2.801736 2.350909 2.280267 3.416462 9 H 2.455152 3.581175 2.519417 2.404126 4.222515 10 H 3.705536 2.613974 4.466537 4.341294 2.672691 11 C 2.664516 3.034888 3.407823 2.695187 3.817931 12 H 3.387797 3.898036 4.148045 3.069684 4.791819 13 C 3.049359 2.750697 3.931967 3.314386 3.406461 14 H 3.907874 3.509323 4.885090 3.981508 4.216558 15 H 2.350657 2.871933 2.381218 3.009262 3.126402 16 H 2.771615 2.153017 3.196134 3.653146 2.041188 6 7 8 9 10 6 H 0.000000 7 C 2.196262 0.000000 8 C 3.440411 2.835617 0.000000 9 H 4.246223 3.925155 1.100721 0.000000 10 H 2.336086 1.097734 3.917079 4.996258 0.000000 11 C 3.244382 2.422840 1.381859 2.149512 3.409077 12 H 3.949488 3.390804 2.155487 2.475576 4.272581 13 C 2.655057 1.371914 2.423262 3.409829 2.149385 14 H 3.087185 2.139056 3.395587 4.277278 2.469013 15 H 3.689819 2.711731 1.103262 1.853031 3.770776 16 H 2.676916 1.095167 2.636679 3.693180 1.858670 11 12 13 14 15 11 C 0.000000 12 H 1.101497 0.000000 13 C 1.401956 2.150557 0.000000 14 H 2.151867 2.434422 1.102843 0.000000 15 H 2.148550 3.089518 2.760618 3.843755 0.000000 16 H 2.750557 3.837666 2.165994 3.121728 2.111338 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.571231 -0.195324 -0.289615 2 6 0 1.152510 1.113196 -0.247908 3 1 0 2.355017 -0.511724 0.422618 4 1 0 1.557974 -0.794469 -1.203132 5 1 0 1.475311 1.757930 0.580082 6 1 0 0.654292 1.610150 -1.081439 7 6 0 -0.859973 1.233770 0.464169 8 6 0 0.181472 -1.403280 0.509820 9 1 0 0.666756 -2.381017 0.367988 10 1 0 -1.127562 2.280940 0.272198 11 6 0 -0.939626 -1.085278 -0.232844 12 1 0 -1.332623 -1.801389 -0.971785 13 6 0 -1.449349 0.220635 -0.248811 14 1 0 -2.212861 0.468077 -1.005173 15 1 0 0.295344 -0.979694 1.522141 16 1 0 -0.269242 1.048881 1.367631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4686000 3.9311808 2.4647053 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 142.8970557585 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: "D:\Transition states\Tut part 2\TSpt2am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999369 -0.001485 0.001531 0.035451 Ang= -4.07 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(RAM1) = 0.118935899811 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 1.0055 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 0.011847713 -0.006085590 -0.000748255 2 6 -0.007737743 0.002963304 -0.001752523 3 1 0.000078604 -0.000519366 -0.000408450 4 1 -0.001478540 0.005541492 0.007815327 5 1 -0.001131767 -0.003028426 0.006267554 6 1 0.000156583 0.001527870 0.014365177 7 6 -0.002103959 -0.004991493 -0.001516416 8 6 0.003816382 -0.006127902 -0.005772491 9 1 0.000780545 0.000148115 -0.001270152 10 1 -0.000766943 -0.000332758 -0.002398244 11 6 -0.009351057 0.007478999 0.000929738 12 1 0.000419094 -0.000126490 -0.000292231 13 6 0.007933099 0.007165969 0.000788577 14 1 0.000095188 0.000254297 -0.002643493 15 1 0.000235275 -0.001707514 0.001697020 16 1 -0.002792473 -0.002160508 -0.015061138 ------------------------------------------------------------------- Cartesian Forces: Max 0.015061138 RMS 0.005082593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010638970 RMS 0.002561983 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03406 0.00876 0.01103 0.01597 0.01640 Eigenvalues --- 0.01774 0.01862 0.02043 0.02114 0.02246 Eigenvalues --- 0.02631 0.03194 0.03540 0.03965 0.04509 Eigenvalues --- 0.05261 0.06593 0.06912 0.07390 0.08294 Eigenvalues --- 0.09054 0.09163 0.10348 0.11887 0.12065 Eigenvalues --- 0.12657 0.15025 0.20605 0.26285 0.29710 Eigenvalues --- 0.32895 0.34257 0.34912 0.35119 0.35931 Eigenvalues --- 0.36947 0.37371 0.37765 0.45922 0.72069 Eigenvalues --- 0.75556 0.83645 Eigenvectors required to have negative eigenvalues: D37 D6 A9 D4 D2 1 0.29009 0.27010 -0.25877 0.25751 -0.25344 D24 D36 A8 A10 A29 1 -0.22796 0.22492 0.21601 -0.21363 -0.20882 RFO step: Lambda0=1.043344316D-03 Lambda=-6.36964934D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.891 Iteration 1 RMS(Cart)= 0.03782499 RMS(Int)= 0.00237318 Iteration 2 RMS(Cart)= 0.00241191 RMS(Int)= 0.00107856 Iteration 3 RMS(Cart)= 0.00000979 RMS(Int)= 0.00107852 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59746 0.01064 0.00000 0.00125 0.00074 2.59819 R2 2.08873 0.00050 0.00000 -0.00600 -0.00600 2.08273 R3 2.06462 0.00453 0.00000 0.01420 0.01352 2.07814 R4 2.07479 0.00168 0.00000 -0.00239 -0.00251 2.07227 R5 2.06141 0.00304 0.00000 0.00172 0.00161 2.06302 R6 4.06861 0.00588 0.00000 0.09849 0.09841 4.16703 R7 4.30908 0.00554 0.00000 0.08516 0.08544 4.39452 R8 3.85729 0.00547 0.00000 0.12490 0.12479 3.98208 R9 4.15033 0.00912 0.00000 0.13916 0.13905 4.28939 R10 2.07442 0.00024 0.00000 -0.00052 -0.00052 2.07390 R11 2.59254 0.00799 0.00000 -0.00329 -0.00269 2.58985 R12 2.06956 0.00238 0.00000 -0.00488 -0.00463 2.06494 R13 2.08006 0.00058 0.00000 0.00095 0.00095 2.08101 R14 2.61133 0.00887 0.00000 -0.00530 -0.00537 2.60596 R15 2.08486 0.00057 0.00000 -0.00505 -0.00505 2.07981 R16 2.08153 0.00007 0.00000 0.00323 0.00323 2.08476 R17 2.64931 -0.00441 0.00000 -0.00060 -0.00010 2.64921 R18 2.08407 0.00003 0.00000 0.00084 0.00084 2.08491 A1 2.05893 0.00165 0.00000 0.03018 0.03026 2.08919 A2 2.14568 -0.00393 0.00000 -0.02821 -0.03089 2.11479 A3 1.97187 0.00217 0.00000 0.03103 0.03122 2.00309 A4 2.08558 0.00113 0.00000 0.01197 0.01183 2.09741 A5 2.15273 -0.00104 0.00000 -0.01283 -0.01386 2.13887 A6 1.76756 -0.00007 0.00000 0.01004 0.01067 1.77823 A7 2.02974 -0.00043 0.00000 -0.00781 -0.00794 2.02181 A8 1.86019 0.00211 0.00000 0.01965 0.01969 1.87988 A9 1.07655 -0.00171 0.00000 0.04352 0.04464 1.12119 A10 1.26515 -0.00208 0.00000 -0.01600 -0.01600 1.24915 A11 1.45204 0.00111 0.00000 0.05717 0.05682 1.50886 A12 1.62785 0.00002 0.00000 -0.03904 -0.03825 1.58960 A13 1.81068 0.00054 0.00000 -0.00107 -0.00125 1.80943 A14 2.10466 0.00001 0.00000 0.00067 0.00101 2.10566 A15 2.02283 -0.00090 0.00000 -0.00551 -0.00558 2.01726 A16 2.13623 0.00054 0.00000 0.00212 0.00166 2.13789 A17 1.44469 0.00111 0.00000 0.05048 0.04990 1.49459 A18 1.59538 0.00002 0.00000 -0.05684 -0.05620 1.53918 A19 2.12289 -0.00201 0.00000 -0.11470 -0.11135 2.01154 A20 2.08616 -0.00111 0.00000 -0.00505 -0.00636 2.07980 A21 1.99739 -0.00065 0.00000 -0.00663 -0.00818 1.98921 A22 2.08119 0.00196 0.00000 0.07231 0.06699 2.14818 A23 2.09484 -0.00139 0.00000 -0.02154 -0.02223 2.07261 A24 2.11233 0.00195 0.00000 0.03345 0.03281 2.14515 A25 2.05808 -0.00046 0.00000 -0.00092 -0.00129 2.05679 A26 2.12443 0.00040 0.00000 0.01259 0.01280 2.13722 A27 2.08077 0.00052 0.00000 0.00796 0.00725 2.08802 A28 2.05841 -0.00072 0.00000 -0.01002 -0.01088 2.04753 A29 1.29962 -0.00066 0.00000 0.00256 0.00251 1.30213 A30 1.65497 -0.00101 0.00000 -0.01582 -0.01538 1.63959 D1 -0.17324 0.00079 0.00000 0.04602 0.04617 -0.12707 D2 2.77527 -0.00141 0.00000 -0.00951 -0.00962 2.76565 D3 -1.43707 0.00073 0.00000 0.01778 0.01750 -1.41957 D4 -2.80069 0.00034 0.00000 -0.03765 -0.03741 -2.83810 D5 0.14782 -0.00186 0.00000 -0.09318 -0.09321 0.05461 D6 2.21867 0.00028 0.00000 -0.06589 -0.06608 2.15259 D7 -1.99696 0.00069 0.00000 0.04307 0.04266 -1.95430 D8 1.63595 0.00029 0.00000 -0.03773 -0.03794 1.59801 D9 1.86843 0.00088 0.00000 0.03245 0.03228 1.90071 D10 -1.46055 -0.00109 0.00000 -0.01939 -0.01920 -1.47975 D11 -0.15803 -0.00020 0.00000 0.00988 0.00964 -0.14840 D12 -1.95296 0.00077 0.00000 -0.01121 -0.01098 -1.96394 D13 0.31771 0.00060 0.00000 -0.01048 -0.01069 0.30702 D14 -2.22269 0.00008 0.00000 0.00287 0.00277 -2.21991 D15 1.97322 0.00125 0.00000 0.00267 0.00558 1.97879 D16 -0.22750 -0.00029 0.00000 0.01029 0.00582 -0.22169 D17 2.31852 -0.00036 0.00000 -0.00672 -0.00622 2.31230 D18 -1.86276 -0.00036 0.00000 -0.00218 -0.00258 -1.86534 D19 0.31022 0.00034 0.00000 -0.01332 -0.01336 0.29686 D20 1.43733 -0.00048 0.00000 0.00785 0.00869 1.44601 D21 -1.48853 -0.00150 0.00000 -0.04814 -0.04828 -1.53681 D22 2.90384 0.00082 0.00000 0.05129 0.05212 2.95596 D23 -0.02202 -0.00019 0.00000 -0.00470 -0.00485 -0.02686 D24 -0.45718 -0.00130 0.00000 0.03545 0.03579 -0.42138 D25 2.90016 -0.00231 0.00000 -0.02054 -0.02117 2.87898 D26 -0.15370 -0.00009 0.00000 0.01095 0.01070 -0.14299 D27 0.23947 -0.00021 0.00000 0.00715 0.00683 0.24630 D28 -1.70767 -0.00141 0.00000 -0.05221 -0.05196 -1.75963 D29 -1.31450 -0.00152 0.00000 -0.05601 -0.05584 -1.37034 D30 1.64376 0.00052 0.00000 -0.03774 -0.03713 1.60663 D31 2.03692 0.00041 0.00000 -0.04153 -0.04101 1.99592 D32 1.42319 0.00099 0.00000 0.05688 0.05688 1.48008 D33 -1.51187 0.00047 0.00000 -0.00547 -0.00559 -1.51746 D34 -0.01656 -0.00036 0.00000 0.03085 0.03091 0.01435 D35 -2.95163 -0.00088 0.00000 -0.03150 -0.03156 -2.98319 D36 -2.62678 -0.00057 0.00000 -0.09273 -0.09482 -2.72160 D37 0.72134 -0.00109 0.00000 -0.15508 -0.15729 0.56405 D38 0.00296 -0.00053 0.00000 0.01156 0.01119 0.01415 D39 2.93147 0.00061 0.00000 0.06895 0.06898 3.00045 D40 -2.93633 -0.00093 0.00000 -0.04703 -0.04829 -2.98462 D41 -0.00782 0.00022 0.00000 0.01036 0.00950 0.00168 Item Value Threshold Converged? Maximum Force 0.010639 0.000450 NO RMS Force 0.002562 0.000300 NO Maximum Displacement 0.153199 0.001800 NO RMS Displacement 0.038247 0.001200 NO Predicted change in Energy=-3.086621D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.744317 -2.332939 0.144274 2 6 0 -3.117242 -2.403395 0.166146 3 1 0 -1.150805 -3.259778 0.085880 4 1 0 -1.211758 -1.470980 0.571775 5 1 0 -3.622479 -3.363426 0.006126 6 1 0 -3.740585 -1.597011 0.557304 7 6 0 -3.975832 -1.655568 -1.699560 8 6 0 -1.089731 -1.689145 -1.740231 9 1 0 0.001007 -1.621103 -1.604756 10 1 0 -5.057033 -1.599181 -1.520001 11 6 0 -1.827588 -0.528837 -1.844814 12 1 0 -1.301624 0.440039 -1.803514 13 6 0 -3.229359 -0.513972 -1.832907 14 1 0 -3.724833 0.470606 -1.784352 15 1 0 -1.431315 -2.656301 -2.139260 16 1 0 -3.593878 -2.642012 -1.973556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374905 0.000000 3 H 1.102133 2.146325 0.000000 4 H 1.099704 2.159815 1.854618 0.000000 5 H 2.146737 1.096600 2.475132 3.116551 0.000000 6 H 2.167318 1.091703 3.113518 2.532006 1.854176 7 C 2.972912 2.185699 3.707029 3.582336 2.439467 8 C 2.096261 2.873192 2.409419 2.325480 3.502541 9 H 2.571375 3.670361 2.621102 2.496121 4.331314 10 H 3.779192 2.693073 4.538177 4.379280 2.738534 11 C 2.686668 3.036632 3.412280 2.665854 3.831776 12 H 3.417493 3.906552 4.157067 3.049929 4.809108 13 C 3.069728 2.752944 3.942281 3.281626 3.414084 14 H 3.937245 3.526115 4.902973 3.954317 4.232740 15 H 2.327458 2.867265 2.322525 2.966969 3.147047 16 H 2.828711 2.205096 3.254461 3.677570 2.107225 6 7 8 9 10 6 H 0.000000 7 C 2.269846 0.000000 8 C 3.509157 2.886583 0.000000 9 H 4.321410 3.978117 1.101222 0.000000 10 H 2.459316 1.097459 3.974429 5.058797 0.000000 11 C 3.251264 2.430139 1.379016 2.143462 3.417668 12 H 3.958733 3.399083 2.140638 2.446356 4.282744 13 C 2.673468 1.370491 2.442873 3.422434 2.148483 14 H 3.123881 2.142617 3.407379 4.276608 2.475613 15 H 3.704899 2.769362 1.100588 1.846314 3.827115 16 H 2.742043 1.092719 2.689452 3.755191 1.853114 11 12 13 14 15 11 C 0.000000 12 H 1.103207 0.000000 13 C 1.401901 2.151085 0.000000 14 H 2.145246 2.423478 1.103289 0.000000 15 H 2.183995 3.117189 2.813607 3.894063 0.000000 16 H 2.757148 3.844787 2.163610 3.121112 2.168949 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.605286 -0.183130 -0.282706 2 6 0 1.170458 1.120545 -0.241203 3 1 0 2.367264 -0.527761 0.435149 4 1 0 1.542463 -0.774903 -1.207480 5 1 0 1.488261 1.781875 0.573766 6 1 0 0.701721 1.610870 -1.096588 7 6 0 -0.889126 1.243104 0.480168 8 6 0 0.143873 -1.451978 0.522656 9 1 0 0.586193 -2.449891 0.377002 10 1 0 -1.191544 2.285918 0.320483 11 6 0 -0.929690 -1.072698 -0.255351 12 1 0 -1.326824 -1.787145 -0.996239 13 6 0 -1.435865 0.234554 -0.269597 14 1 0 -2.205898 0.471113 -1.023477 15 1 0 0.361703 -1.005281 1.504647 16 1 0 -0.312956 1.052821 1.388933 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3547826 3.8571750 2.4170857 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 142.1866635643 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: "D:\Transition states\Tut part 2\TSpt2am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.003909 0.004571 0.001412 Ang= -0.71 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(RAM1) = 0.114424042665 A.U. after 13 cycles NFock= 12 Conv=0.40D-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 -0.010107233 -0.004308540 0.015929698 2 6 0.013316348 -0.002821897 0.009514797 3 1 -0.000147725 0.001090920 -0.002315366 4 1 -0.001152944 0.000015943 0.002825944 5 1 -0.001028097 -0.002254126 0.002243552 6 1 -0.000357889 0.002363875 0.007391649 7 6 0.000235899 0.008766658 -0.009884290 8 6 0.000315615 0.009472784 -0.014384478 9 1 -0.000675170 -0.000488467 0.000722503 10 1 -0.000140199 -0.000316236 -0.000025112 11 6 0.011733298 -0.006416702 -0.003119377 12 1 -0.000663226 0.000050854 0.001296989 13 6 -0.008421678 -0.002567065 -0.000463412 14 1 -0.000403985 -0.000291318 -0.000064033 15 1 -0.002213288 0.001105940 -0.000175213 16 1 -0.000289725 -0.003402623 -0.009493850 ------------------------------------------------------------------- Cartesian Forces: Max 0.015929698 RMS 0.005750050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012856640 RMS 0.003124926 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04955 0.00844 0.01057 0.01249 0.01628 Eigenvalues --- 0.01780 0.01829 0.01976 0.02111 0.02205 Eigenvalues --- 0.02706 0.03087 0.03465 0.03896 0.04538 Eigenvalues --- 0.05240 0.06569 0.06793 0.07433 0.08096 Eigenvalues --- 0.09164 0.09599 0.10570 0.12000 0.12281 Eigenvalues --- 0.12691 0.14976 0.20631 0.26197 0.29712 Eigenvalues --- 0.32977 0.34220 0.34889 0.35118 0.35940 Eigenvalues --- 0.36937 0.37389 0.37779 0.46082 0.72187 Eigenvalues --- 0.75675 0.83743 Eigenvectors required to have negative eigenvalues: D37 A9 D36 D6 A19 1 0.36489 -0.27143 0.26931 0.26657 0.24803 D4 R7 D24 D2 D7 1 0.24133 -0.19684 -0.18928 -0.18819 -0.17044 RFO step: Lambda0=4.880759915D-03 Lambda=-7.77804709D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.613 Iteration 1 RMS(Cart)= 0.03342279 RMS(Int)= 0.00135830 Iteration 2 RMS(Cart)= 0.00119230 RMS(Int)= 0.00053829 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00053828 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59819 -0.00969 0.00000 0.01047 0.01027 2.60847 R2 2.08273 -0.00087 0.00000 0.00034 0.00034 2.08307 R3 2.07814 -0.00175 0.00000 -0.00400 -0.00430 2.07384 R4 2.07227 0.00082 0.00000 0.00298 0.00240 2.07468 R5 2.06302 0.00248 0.00000 0.00504 0.00525 2.06827 R6 4.16703 0.00826 0.00000 0.11740 0.11777 4.28480 R7 4.39452 0.01286 0.00000 0.08027 0.08024 4.47476 R8 3.98208 0.00557 0.00000 0.08822 0.08827 4.07035 R9 4.28939 0.00924 0.00000 0.13121 0.13101 4.42040 R10 2.07390 0.00012 0.00000 0.00104 0.00104 2.07493 R11 2.58985 -0.00216 0.00000 0.01173 0.01209 2.60194 R12 2.06494 0.00484 0.00000 0.00652 0.00659 2.07153 R13 2.08101 -0.00061 0.00000 -0.00226 -0.00226 2.07875 R14 2.60596 -0.00884 0.00000 0.00715 0.00698 2.61294 R15 2.07981 -0.00022 0.00000 0.00313 0.00313 2.08294 R16 2.08476 -0.00022 0.00000 -0.00337 -0.00337 2.08139 R17 2.64921 0.00671 0.00000 -0.00364 -0.00346 2.64575 R18 2.08491 -0.00008 0.00000 -0.00152 -0.00152 2.08339 A1 2.08919 0.00002 0.00000 -0.00402 -0.00380 2.08539 A2 2.11479 0.00266 0.00000 -0.01067 -0.01212 2.10267 A3 2.00309 -0.00094 0.00000 -0.00135 -0.00113 2.00196 A4 2.09741 0.00032 0.00000 -0.00585 -0.00679 2.09062 A5 2.13887 0.00047 0.00000 -0.01467 -0.01583 2.12304 A6 1.77823 -0.00024 0.00000 -0.01568 -0.01516 1.76307 A7 2.02181 -0.00026 0.00000 0.00598 0.00582 2.02763 A8 1.87988 -0.00114 0.00000 0.08206 0.08202 1.96190 A9 1.12119 0.00844 0.00000 -0.05839 -0.05824 1.06295 A10 1.24915 0.00168 0.00000 -0.07934 -0.07920 1.16995 A11 1.50886 -0.00001 0.00000 -0.02734 -0.02676 1.48210 A12 1.58960 0.00135 0.00000 0.00956 0.00882 1.59842 A13 1.80943 -0.00238 0.00000 0.07027 0.06998 1.87941 A14 2.10566 -0.00129 0.00000 -0.00881 -0.00916 2.09651 A15 2.01726 -0.00065 0.00000 -0.01078 -0.01071 2.00654 A16 2.13789 0.00210 0.00000 0.00704 0.00550 2.14339 A17 1.49459 0.00032 0.00000 -0.01524 -0.01552 1.47907 A18 1.53918 0.00256 0.00000 0.02715 0.02719 1.56636 A19 2.01154 -0.00206 0.00000 0.06130 0.06288 2.07442 A20 2.07980 0.00178 0.00000 0.00969 0.00932 2.08912 A21 1.98921 0.00114 0.00000 0.01161 0.01065 1.99986 A22 2.14818 -0.00301 0.00000 -0.04846 -0.04999 2.09819 A23 2.07261 0.00195 0.00000 0.01993 0.01970 2.09231 A24 2.14515 -0.00215 0.00000 -0.03168 -0.03245 2.11269 A25 2.05679 0.00014 0.00000 0.00591 0.00588 2.06267 A26 2.13722 0.00135 0.00000 -0.01003 -0.00992 2.12730 A27 2.08802 -0.00159 0.00000 -0.00343 -0.00348 2.08454 A28 2.04753 0.00016 0.00000 0.01164 0.01154 2.05908 A29 1.30213 0.00180 0.00000 -0.07430 -0.07419 1.22794 A30 1.63959 0.00118 0.00000 -0.07847 -0.07803 1.56156 D1 -0.12707 0.00030 0.00000 0.01937 0.01932 -0.10774 D2 2.76565 0.00285 0.00000 -0.05063 -0.05046 2.71518 D3 -1.41957 0.00141 0.00000 0.03651 0.03636 -1.38321 D4 -2.83810 -0.00412 0.00000 0.06276 0.06272 -2.77538 D5 0.05461 -0.00156 0.00000 -0.00723 -0.00707 0.04755 D6 2.15259 -0.00301 0.00000 0.07990 0.07976 2.23234 D7 -1.95430 0.00433 0.00000 -0.03688 -0.03684 -1.99115 D8 1.59801 -0.00006 0.00000 0.00499 0.00505 1.60307 D9 1.90071 -0.00112 0.00000 0.03790 0.03815 1.93886 D10 -1.47975 0.00141 0.00000 -0.03070 -0.03081 -1.51056 D11 -0.14840 -0.00010 0.00000 -0.00302 -0.00354 -0.15194 D12 -1.96394 0.00038 0.00000 -0.00478 -0.00427 -1.96822 D13 0.30702 0.00018 0.00000 0.01321 0.01422 0.32124 D14 -2.21991 0.00021 0.00000 0.01851 0.01804 -2.20187 D15 1.97879 -0.00128 0.00000 0.01042 0.01052 1.98931 D16 -0.22169 0.00137 0.00000 0.03210 0.03103 -0.19066 D17 2.31230 -0.00075 0.00000 -0.00330 -0.00335 2.30894 D18 -1.86534 -0.00213 0.00000 -0.01231 -0.01272 -1.87806 D19 0.29686 0.00003 0.00000 0.01105 0.01179 0.30865 D20 1.44601 -0.00001 0.00000 0.01140 0.01160 1.45761 D21 -1.53681 0.00058 0.00000 0.02414 0.02393 -1.51287 D22 2.95596 0.00081 0.00000 -0.01457 -0.01407 2.94188 D23 -0.02686 0.00139 0.00000 -0.00182 -0.00174 -0.02860 D24 -0.42138 0.00151 0.00000 -0.08120 -0.08088 -0.50226 D25 2.87898 0.00209 0.00000 -0.06845 -0.06855 2.81044 D26 -0.14299 0.00009 0.00000 -0.00063 -0.00085 -0.14385 D27 0.24630 -0.00042 0.00000 -0.01145 -0.01083 0.23547 D28 -1.75963 0.00144 0.00000 -0.00106 -0.00090 -1.76053 D29 -1.37034 0.00093 0.00000 -0.01188 -0.01088 -1.38122 D30 1.60663 0.00088 0.00000 0.06234 0.06269 1.66932 D31 1.99592 0.00037 0.00000 0.05152 0.05272 2.04864 D32 1.48008 0.00208 0.00000 -0.03367 -0.03366 1.44642 D33 -1.51746 0.00259 0.00000 0.01409 0.01408 -1.50338 D34 0.01435 0.00042 0.00000 -0.03062 -0.03054 -0.01619 D35 -2.98319 0.00093 0.00000 0.01714 0.01720 -2.96598 D36 -2.72160 0.00040 0.00000 0.04608 0.04509 -2.67651 D37 0.56405 0.00091 0.00000 0.09384 0.09283 0.65688 D38 0.01415 0.00275 0.00000 -0.01908 -0.01927 -0.00511 D39 3.00045 0.00203 0.00000 -0.03279 -0.03269 2.96776 D40 -2.98462 0.00312 0.00000 0.02714 0.02654 -2.95808 D41 0.00168 0.00239 0.00000 0.01344 0.01312 0.01480 Item Value Threshold Converged? Maximum Force 0.012857 0.000450 NO RMS Force 0.003125 0.000300 NO Maximum Displacement 0.132590 0.001800 NO RMS Displacement 0.033633 0.001200 NO Predicted change in Energy=-1.583871D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.743971 -2.312428 0.143826 2 6 0 -3.122345 -2.381810 0.168539 3 1 0 -1.155406 -3.240792 0.061232 4 1 0 -1.219896 -1.478684 0.628151 5 1 0 -3.622930 -3.344997 0.004198 6 1 0 -3.728722 -1.594677 0.627467 7 6 0 -3.947561 -1.675366 -1.700051 8 6 0 -1.107202 -1.697118 -1.727001 9 1 0 -0.018056 -1.661074 -1.576917 10 1 0 -5.026563 -1.626760 -1.502536 11 6 0 -1.819140 -0.519735 -1.864102 12 1 0 -1.295810 0.447747 -1.807227 13 6 0 -3.219103 -0.516233 -1.846953 14 1 0 -3.733213 0.457467 -1.791572 15 1 0 -1.475354 -2.625518 -2.193347 16 1 0 -3.582099 -2.653026 -2.035152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380341 0.000000 3 H 1.102311 2.149003 0.000000 4 H 1.097431 2.155503 1.852183 0.000000 5 H 2.148530 1.097871 2.470381 3.105964 0.000000 6 H 2.165251 1.094480 3.106810 2.511506 1.860989 7 C 2.943050 2.161406 3.653602 3.591568 2.407804 8 C 2.069801 2.850032 2.362844 2.367943 3.470078 9 H 2.522697 3.633551 2.544132 2.517937 4.281429 10 H 3.735781 2.643603 4.476195 4.364913 2.681934 11 C 2.692800 3.049147 3.398765 2.736786 3.837487 12 H 3.409696 3.904649 4.137170 3.106117 4.804337 13 C 3.060316 2.748081 3.914491 3.324046 3.404665 14 H 3.921119 3.503811 4.873920 3.990050 4.206624 15 H 2.373301 2.889720 2.358825 3.056360 3.155778 16 H 2.871005 2.267419 3.260236 3.748635 2.153936 6 7 8 9 10 6 H 0.000000 7 C 2.339176 0.000000 8 C 3.525107 2.840570 0.000000 9 H 4.316568 3.931460 1.100029 0.000000 10 H 2.494461 1.098007 3.926414 5.009177 0.000000 11 C 3.318120 2.427462 1.382708 2.151519 3.412301 12 H 4.002286 3.398659 2.154635 2.476453 4.279596 13 C 2.746909 1.376888 2.422602 3.410320 2.149141 14 H 3.172233 2.145530 3.397402 4.282135 2.469878 15 H 3.754637 2.694056 1.102244 1.853067 3.753109 16 H 2.868997 1.096209 2.670923 3.727781 1.850237 11 12 13 14 15 11 C 0.000000 12 H 1.101422 0.000000 13 C 1.400072 2.151719 0.000000 14 H 2.150316 2.437473 1.102483 0.000000 15 H 2.158915 3.102625 2.758575 3.842415 0.000000 16 H 2.772762 3.859256 2.175561 3.123672 2.112855 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.571636 -0.342977 -0.274863 2 6 0 1.268027 1.003160 -0.242036 3 1 0 2.267825 -0.760470 0.470864 4 1 0 1.519768 -0.902392 -1.217582 5 1 0 1.638864 1.625889 0.582591 6 1 0 0.927810 1.536954 -1.134898 7 6 0 -0.745473 1.305610 0.483233 8 6 0 0.003624 -1.434134 0.521875 9 1 0 0.377137 -2.461161 0.396309 10 1 0 -0.921924 2.375923 0.313186 11 6 0 -1.043384 -0.985378 -0.261881 12 1 0 -1.487932 -1.651895 -1.017702 13 6 0 -1.405174 0.367044 -0.278154 14 1 0 -2.130335 0.699303 -1.039215 15 1 0 0.170859 -1.004574 1.523101 16 1 0 -0.257602 1.062476 1.434306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989621 3.8567289 2.4425941 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 142.2947122344 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: "D:\Transition states\Tut part 2\TSpt2am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998779 0.000403 0.003617 0.049269 Ang= 5.66 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(RAM1) = 0.113102050971 A.U. after 14 cycles NFock= 13 Conv=0.25D-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 -0.001970918 -0.002875259 0.003006244 2 6 0.002668499 0.000472080 0.000553728 3 1 -0.000234778 0.000147999 -0.000407716 4 1 0.000104694 0.001680542 0.001929294 5 1 -0.001035783 -0.001419652 0.002652993 6 1 -0.000090818 0.000814473 0.004614998 7 6 0.000647497 0.002018040 -0.000854331 8 6 0.001695247 0.002020242 -0.006923461 9 1 -0.000064032 -0.000123509 0.000086141 10 1 -0.000265891 -0.000141599 -0.000151835 11 6 -0.000738083 -0.000724428 0.001621369 12 1 0.000234389 -0.000027486 0.000042265 13 6 -0.000701504 -0.000340127 -0.000844282 14 1 -0.000120423 -0.000012868 -0.000360143 15 1 -0.000132082 -0.000777705 0.002090173 16 1 0.000003986 -0.000710742 -0.007055439 ------------------------------------------------------------------- Cartesian Forces: Max 0.007055439 RMS 0.001981606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003408402 RMS 0.000874452 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05167 0.00702 0.00923 0.01445 0.01620 Eigenvalues --- 0.01786 0.01879 0.01933 0.02132 0.02327 Eigenvalues --- 0.02670 0.03126 0.03514 0.03839 0.04506 Eigenvalues --- 0.05134 0.06420 0.06668 0.07383 0.08004 Eigenvalues --- 0.09034 0.09469 0.10467 0.11970 0.12188 Eigenvalues --- 0.12621 0.14856 0.20644 0.25608 0.29608 Eigenvalues --- 0.32901 0.34159 0.34882 0.35112 0.35925 Eigenvalues --- 0.36914 0.37371 0.37760 0.46031 0.72051 Eigenvalues --- 0.75563 0.83724 Eigenvectors required to have negative eigenvalues: D37 A9 D6 D36 D4 1 -0.34828 0.27678 -0.27174 -0.25340 -0.25111 A19 D24 D2 D7 R7 1 -0.24432 0.20681 0.20465 0.17302 0.16379 RFO step: Lambda0=2.801565205D-04 Lambda=-3.09980794D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.02870447 RMS(Int)= 0.00112471 Iteration 2 RMS(Cart)= 0.00099562 RMS(Int)= 0.00044498 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00044498 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60847 -0.00126 0.00000 0.00338 0.00337 2.61184 R2 2.08307 -0.00022 0.00000 -0.00275 -0.00275 2.08032 R3 2.07384 0.00145 0.00000 0.01286 0.01279 2.08663 R4 2.07468 0.00081 0.00000 0.00019 0.00002 2.07470 R5 2.06827 0.00132 0.00000 0.00474 0.00453 2.07280 R6 4.28480 0.00291 0.00000 0.11895 0.11875 4.40356 R7 4.47476 0.00341 0.00000 0.07213 0.07226 4.54702 R8 4.07035 0.00300 0.00000 0.14993 0.15032 4.22067 R9 4.42040 0.00319 0.00000 0.09114 0.09097 4.51137 R10 2.07493 0.00023 0.00000 0.00078 0.00078 2.07572 R11 2.60194 -0.00068 0.00000 0.00423 0.00423 2.60617 R12 2.07153 0.00174 0.00000 0.00464 0.00480 2.07633 R13 2.07875 -0.00006 0.00000 0.00086 0.00086 2.07961 R14 2.61294 -0.00036 0.00000 0.00111 0.00112 2.61406 R15 2.08294 -0.00019 0.00000 -0.00262 -0.00262 2.08032 R16 2.08139 0.00009 0.00000 0.00161 0.00161 2.08300 R17 2.64575 0.00010 0.00000 -0.00518 -0.00517 2.64058 R18 2.08339 0.00003 0.00000 -0.00065 -0.00065 2.08274 A1 2.08539 0.00018 0.00000 0.00707 0.00732 2.09272 A2 2.10267 -0.00037 0.00000 -0.01969 -0.02018 2.08249 A3 2.00196 0.00059 0.00000 0.01358 0.01387 2.01582 A4 2.09062 0.00055 0.00000 0.00634 0.00547 2.09609 A5 2.12304 -0.00020 0.00000 -0.01473 -0.01539 2.10765 A6 1.76307 -0.00007 0.00000 -0.02075 -0.02058 1.74249 A7 2.02763 -0.00043 0.00000 -0.01228 -0.01326 2.01437 A8 1.96190 0.00032 0.00000 0.06827 0.06845 2.03036 A9 1.06295 0.00137 0.00000 -0.00200 -0.00206 1.06089 A10 1.16995 -0.00019 0.00000 -0.06495 -0.06568 1.10427 A11 1.48210 0.00006 0.00000 -0.03589 -0.03624 1.44586 A12 1.59842 0.00025 0.00000 0.01149 0.01204 1.61047 A13 1.87941 0.00003 0.00000 0.08072 0.08132 1.96073 A14 2.09651 -0.00015 0.00000 0.00133 0.00097 2.09748 A15 2.00654 -0.00017 0.00000 0.00745 0.00759 2.01413 A16 2.14339 0.00021 0.00000 -0.02525 -0.02699 2.11640 A17 1.47907 0.00048 0.00000 0.01787 0.01779 1.49686 A18 1.56636 -0.00013 0.00000 -0.01084 -0.01043 1.55594 A19 2.07442 -0.00178 0.00000 -0.05439 -0.05399 2.02043 A20 2.08912 0.00028 0.00000 -0.00230 -0.00238 2.08673 A21 1.99986 -0.00027 0.00000 -0.00923 -0.00958 1.99028 A22 2.09819 0.00068 0.00000 0.03255 0.03173 2.12992 A23 2.09231 -0.00052 0.00000 -0.00944 -0.00919 2.08311 A24 2.11269 0.00070 0.00000 0.00842 0.00790 2.12059 A25 2.06267 -0.00014 0.00000 0.00213 0.00238 2.06505 A26 2.12730 0.00030 0.00000 -0.01027 -0.01086 2.11645 A27 2.08454 -0.00026 0.00000 -0.00022 0.00000 2.08454 A28 2.05908 -0.00004 0.00000 0.00805 0.00826 2.06734 A29 1.22794 -0.00014 0.00000 -0.07722 -0.07769 1.15025 A30 1.56156 -0.00043 0.00000 -0.09660 -0.09579 1.46577 D1 -0.10774 0.00031 0.00000 0.02294 0.02283 -0.08492 D2 2.71518 -0.00008 0.00000 -0.05562 -0.05552 2.65967 D3 -1.38321 0.00015 0.00000 0.00839 0.00827 -1.37494 D4 -2.77538 -0.00080 0.00000 0.01696 0.01675 -2.75863 D5 0.04755 -0.00119 0.00000 -0.06159 -0.06159 -0.01404 D6 2.23234 -0.00096 0.00000 0.00241 0.00220 2.23454 D7 -1.99115 0.00078 0.00000 -0.00646 -0.00639 -1.99754 D8 1.60307 -0.00019 0.00000 -0.01103 -0.01104 1.59203 D9 1.93886 0.00003 0.00000 0.03359 0.03328 1.97214 D10 -1.51056 -0.00017 0.00000 -0.03904 -0.03831 -1.54887 D11 -0.15194 0.00000 0.00000 0.01101 0.01066 -0.14127 D12 -1.96822 0.00005 0.00000 -0.02682 -0.02605 -1.99427 D13 0.32124 -0.00006 0.00000 -0.01780 -0.01726 0.30398 D14 -2.20187 -0.00029 0.00000 -0.00808 -0.00831 -2.21018 D15 1.98931 -0.00056 0.00000 -0.00591 -0.00592 1.98339 D16 -0.19066 -0.00062 0.00000 -0.01720 -0.01778 -0.20844 D17 2.30894 -0.00026 0.00000 -0.01497 -0.01578 2.29317 D18 -1.87806 -0.00043 0.00000 -0.01392 -0.01521 -1.89327 D19 0.30865 -0.00010 0.00000 -0.01556 -0.01509 0.29356 D20 1.45761 0.00000 0.00000 0.01468 0.01457 1.47218 D21 -1.51287 -0.00003 0.00000 0.03080 0.03070 -1.48218 D22 2.94188 0.00021 0.00000 -0.02019 -0.02039 2.92150 D23 -0.02860 0.00019 0.00000 -0.00407 -0.00426 -0.03286 D24 -0.50226 -0.00027 0.00000 -0.08495 -0.08467 -0.58693 D25 2.81044 -0.00030 0.00000 -0.06883 -0.06854 2.74189 D26 -0.14385 0.00006 0.00000 0.01075 0.01019 -0.13366 D27 0.23547 0.00013 0.00000 0.01296 0.01316 0.24862 D28 -1.76053 0.00003 0.00000 0.01085 0.01005 -1.75048 D29 -1.38122 0.00010 0.00000 0.01306 0.01302 -1.36820 D30 1.66932 0.00050 0.00000 0.07317 0.07215 1.74147 D31 2.04864 0.00057 0.00000 0.07538 0.07512 2.12375 D32 1.44642 0.00094 0.00000 0.02975 0.02994 1.47636 D33 -1.50338 0.00068 0.00000 0.02278 0.02296 -1.48042 D34 -0.01619 0.00048 0.00000 0.01522 0.01525 -0.00093 D35 -2.96598 0.00022 0.00000 0.00824 0.00827 -2.95772 D36 -2.67651 -0.00106 0.00000 -0.03162 -0.03191 -2.70842 D37 0.65688 -0.00132 0.00000 -0.03860 -0.03890 0.61798 D38 -0.00511 0.00038 0.00000 0.00114 0.00124 -0.00388 D39 2.96776 0.00038 0.00000 -0.01550 -0.01549 2.95228 D40 -2.95808 0.00017 0.00000 -0.00446 -0.00443 -2.96251 D41 0.01480 0.00018 0.00000 -0.02110 -0.02115 -0.00636 Item Value Threshold Converged? Maximum Force 0.003408 0.000450 NO RMS Force 0.000874 0.000300 NO Maximum Displacement 0.139088 0.001800 NO RMS Displacement 0.029015 0.001200 NO Predicted change in Energy=-1.480028D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.761276 -2.315496 0.144001 2 6 0 -3.142049 -2.372096 0.167114 3 1 0 -1.175467 -3.242815 0.050241 4 1 0 -1.246109 -1.476270 0.643558 5 1 0 -3.656488 -3.329541 0.012202 6 1 0 -3.726458 -1.602183 0.685611 7 6 0 -3.929617 -1.685257 -1.691591 8 6 0 -1.094327 -1.690970 -1.748214 9 1 0 -0.004714 -1.642881 -1.601598 10 1 0 -5.003518 -1.649349 -1.463608 11 6 0 -1.817754 -0.519146 -1.878633 12 1 0 -1.291812 0.448483 -1.832908 13 6 0 -3.214762 -0.516342 -1.848462 14 1 0 -3.736382 0.451690 -1.774041 15 1 0 -1.448768 -2.645647 -2.166364 16 1 0 -3.567870 -2.635184 -2.108755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382125 0.000000 3 H 1.100857 2.153893 0.000000 4 H 1.104198 2.150369 1.864858 0.000000 5 H 2.153482 1.097883 2.482828 3.105342 0.000000 6 H 2.159652 1.096877 3.098859 2.483899 1.855300 7 C 2.910034 2.132322 3.611829 3.563398 2.383523 8 C 2.101269 2.885408 2.376815 2.406181 3.514065 9 H 2.566133 3.674638 2.580509 2.570904 4.334124 10 H 3.679713 2.578117 4.414165 4.311406 2.610661 11 C 2.705755 3.061414 3.398744 2.757591 3.854156 12 H 3.430473 3.921623 4.145536 3.136821 4.823856 13 C 3.052783 2.740740 3.898391 3.317713 3.401658 14 H 3.903492 3.477799 4.851357 3.970299 4.182673 15 H 2.354665 2.896057 2.311848 3.050274 3.176144 16 H 2.905321 2.330261 3.279340 3.782707 2.233482 6 7 8 9 10 6 H 0.000000 7 C 2.387313 0.000000 8 C 3.586015 2.835861 0.000000 9 H 4.368565 3.926163 1.100484 0.000000 10 H 2.500450 1.098421 3.919759 5.000712 0.000000 11 C 3.375125 2.419662 1.383303 2.150963 3.405685 12 H 4.059023 3.395707 2.150217 2.466562 4.279490 13 C 2.803999 1.379126 2.426117 3.410929 2.152084 14 H 3.204432 2.147249 3.401782 4.282793 2.473129 15 H 3.796110 2.702289 1.100857 1.846563 3.758021 16 H 2.983408 1.098748 2.672067 3.733357 1.857194 11 12 13 14 15 11 C 0.000000 12 H 1.102275 0.000000 13 C 1.397336 2.151479 0.000000 14 H 2.152811 2.445281 1.102140 0.000000 15 H 2.177371 3.116002 2.784553 3.870477 0.000000 16 H 2.755626 3.842594 2.163776 3.109537 2.119910 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481226 -0.619447 -0.271458 2 6 0 1.432935 0.761314 -0.233548 3 1 0 2.069846 -1.168844 0.479259 4 1 0 1.335456 -1.139311 -1.234654 5 1 0 1.913873 1.306647 0.589043 6 1 0 1.265178 1.342108 -1.148794 7 6 0 -0.465800 1.403235 0.494144 8 6 0 -0.292630 -1.427268 0.513523 9 1 0 -0.133984 -2.506960 0.371530 10 1 0 -0.399902 2.486455 0.324376 11 6 0 -1.220611 -0.764998 -0.269917 12 1 0 -1.788781 -1.328910 -1.027675 13 6 0 -1.304237 0.629790 -0.280966 14 1 0 -1.929463 1.112220 -1.049774 15 1 0 0.002313 -1.057668 1.507651 16 1 0 -0.119831 1.058518 1.478381 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3859930 3.8507279 2.4417263 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 142.1822414752 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: "D:\Transition states\Tut part 2\TSpt2am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995328 -0.005193 0.001925 0.096396 Ang= -11.08 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(RAM1) = 0.112004418047 A.U. after 14 cycles NFock= 13 Conv=0.16D-08 -V/T= 1.0052 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 0.000446412 0.002114486 0.003851153 2 6 0.001073077 0.000528295 -0.001468655 3 1 0.000089011 0.000571785 -0.000381346 4 1 -0.000480502 -0.002443060 -0.001187279 5 1 -0.000480594 -0.001925357 0.001689256 6 1 -0.000069220 0.001160596 0.001305704 7 6 -0.000241183 -0.000839772 0.000526333 8 6 0.000870254 0.001222501 -0.001305127 9 1 -0.000536273 0.000135513 0.000403377 10 1 -0.000303903 -0.000191210 -0.001161844 11 6 0.001269197 -0.001193074 0.000045870 12 1 -0.000160772 -0.000097223 -0.000127884 13 6 0.000121917 0.000786291 0.001247575 14 1 0.000321595 0.000223837 -0.000370036 15 1 -0.001309591 0.000730889 -0.000459001 16 1 -0.000609427 -0.000784496 -0.002608095 ------------------------------------------------------------------- Cartesian Forces: Max 0.003851153 RMS 0.001152776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002812133 RMS 0.000666607 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05181 0.00867 0.01006 0.01374 0.01631 Eigenvalues --- 0.01786 0.01858 0.02095 0.02181 0.02359 Eigenvalues --- 0.02654 0.03111 0.03469 0.03808 0.04477 Eigenvalues --- 0.05020 0.06243 0.06552 0.07359 0.08032 Eigenvalues --- 0.08918 0.09544 0.10507 0.11935 0.12209 Eigenvalues --- 0.12569 0.14759 0.20586 0.24962 0.29578 Eigenvalues --- 0.33043 0.34119 0.34884 0.35112 0.35917 Eigenvalues --- 0.36891 0.37408 0.37781 0.46008 0.71998 Eigenvalues --- 0.75588 0.83719 Eigenvectors required to have negative eigenvalues: D37 A9 D6 D36 D4 1 0.35278 -0.27908 0.27145 0.25812 0.25292 A19 D24 D2 D7 R7 1 0.24241 -0.20389 -0.20185 -0.17129 -0.16398 RFO step: Lambda0=2.964768764D-05 Lambda=-7.01684512D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01846525 RMS(Int)= 0.00037571 Iteration 2 RMS(Cart)= 0.00034808 RMS(Int)= 0.00020627 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00020627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61184 -0.00009 0.00000 0.00370 0.00374 2.61558 R2 2.08032 -0.00040 0.00000 -0.00028 -0.00028 2.08003 R3 2.08663 -0.00281 0.00000 -0.01043 -0.01048 2.07615 R4 2.07470 0.00157 0.00000 -0.00165 -0.00184 2.07286 R5 2.07280 0.00088 0.00000 0.00661 0.00668 2.07948 R6 4.40356 0.00109 0.00000 0.06481 0.06482 4.46838 R7 4.54702 0.00079 0.00000 0.03902 0.03899 4.58601 R8 4.22067 0.00131 0.00000 0.11101 0.11102 4.33169 R9 4.51137 0.00072 0.00000 0.05568 0.05575 4.56712 R10 2.07572 0.00005 0.00000 0.00101 0.00101 2.07673 R11 2.60617 0.00160 0.00000 0.00609 0.00617 2.61234 R12 2.07633 0.00075 0.00000 0.00610 0.00620 2.08254 R13 2.07961 -0.00047 0.00000 -0.00328 -0.00328 2.07634 R14 2.61406 -0.00198 0.00000 -0.00325 -0.00338 2.61068 R15 2.08032 -0.00004 0.00000 0.00072 0.00072 2.08103 R16 2.08300 -0.00017 0.00000 -0.00120 -0.00120 2.08180 R17 2.64058 0.00029 0.00000 -0.00187 -0.00192 2.63866 R18 2.08274 0.00002 0.00000 -0.00070 -0.00070 2.08205 A1 2.09272 -0.00017 0.00000 0.00056 0.00053 2.09324 A2 2.08249 0.00162 0.00000 0.01154 0.01161 2.09410 A3 2.01582 -0.00117 0.00000 -0.01042 -0.01046 2.00537 A4 2.09609 0.00001 0.00000 -0.00366 -0.00453 2.09156 A5 2.10765 -0.00047 0.00000 -0.01446 -0.01491 2.09274 A6 1.74249 0.00044 0.00000 0.00186 0.00210 1.74458 A7 2.01437 0.00028 0.00000 -0.00395 -0.00458 2.00979 A8 2.03036 0.00007 0.00000 0.03117 0.03115 2.06150 A9 1.06089 0.00122 0.00000 -0.00379 -0.00396 1.05693 A10 1.10427 -0.00015 0.00000 -0.03101 -0.03102 1.07326 A11 1.44586 0.00034 0.00000 0.02395 0.02433 1.47019 A12 1.61047 -0.00059 0.00000 -0.01725 -0.01767 1.59280 A13 1.96073 0.00038 0.00000 0.03559 0.03560 1.99634 A14 2.09748 0.00000 0.00000 -0.00964 -0.00997 2.08751 A15 2.01413 -0.00048 0.00000 -0.01941 -0.02004 1.99409 A16 2.11640 0.00043 0.00000 0.01336 0.01327 2.12966 A17 1.49686 -0.00030 0.00000 -0.00974 -0.00960 1.48726 A18 1.55594 0.00037 0.00000 0.00152 0.00120 1.55713 A19 2.02043 0.00026 0.00000 0.00632 0.00642 2.02685 A20 2.08673 0.00039 0.00000 0.00929 0.00932 2.09605 A21 1.99028 0.00087 0.00000 0.01427 0.01427 2.00455 A22 2.12992 -0.00133 0.00000 -0.02138 -0.02133 2.10859 A23 2.08311 0.00049 0.00000 0.00620 0.00621 2.08933 A24 2.12059 -0.00059 0.00000 -0.01059 -0.01066 2.10993 A25 2.06505 0.00015 0.00000 0.00540 0.00543 2.07048 A26 2.11645 0.00014 0.00000 -0.00027 -0.00012 2.11632 A27 2.08454 0.00030 0.00000 0.00315 0.00307 2.08761 A28 2.06734 -0.00038 0.00000 -0.00101 -0.00113 2.06621 A29 1.15025 -0.00033 0.00000 -0.03493 -0.03488 1.11537 A30 1.46577 -0.00001 0.00000 -0.03863 -0.03847 1.42731 D1 -0.08492 0.00073 0.00000 0.05729 0.05723 -0.02768 D2 2.65967 0.00026 0.00000 -0.00798 -0.00782 2.65185 D3 -1.37494 0.00043 0.00000 0.02591 0.02582 -1.34911 D4 -2.75863 0.00035 0.00000 0.05600 0.05593 -2.70269 D5 -0.01404 -0.00012 0.00000 -0.00927 -0.00912 -0.02317 D6 2.23454 0.00005 0.00000 0.02462 0.02452 2.25906 D7 -1.99754 0.00081 0.00000 0.00109 0.00106 -1.99648 D8 1.59203 0.00023 0.00000 -0.00267 -0.00267 1.58936 D9 1.97214 0.00024 0.00000 0.02136 0.02127 1.99341 D10 -1.54887 -0.00025 0.00000 -0.04082 -0.04073 -1.58959 D11 -0.14127 -0.00005 0.00000 0.00115 0.00120 -0.14007 D12 -1.99427 0.00027 0.00000 -0.00325 -0.00339 -1.99766 D13 0.30398 0.00006 0.00000 0.00041 0.00029 0.30427 D14 -2.21018 0.00013 0.00000 -0.00383 -0.00387 -2.21406 D15 1.98339 -0.00024 0.00000 -0.01361 -0.01371 1.96968 D16 -0.20844 0.00099 0.00000 0.00819 0.00822 -0.20023 D17 2.29317 -0.00026 0.00000 -0.00892 -0.00831 2.28486 D18 -1.89327 -0.00020 0.00000 -0.01718 -0.01707 -1.91035 D19 0.29356 0.00010 0.00000 0.00087 0.00075 0.29431 D20 1.47218 0.00058 0.00000 0.00978 0.00961 1.48179 D21 -1.48218 0.00026 0.00000 -0.00181 -0.00201 -1.48418 D22 2.92150 0.00063 0.00000 0.02777 0.02787 2.94936 D23 -0.03286 0.00031 0.00000 0.01618 0.01625 -0.01661 D24 -0.58693 0.00038 0.00000 -0.02654 -0.02657 -0.61350 D25 2.74189 0.00005 0.00000 -0.03813 -0.03818 2.70371 D26 -0.13366 -0.00008 0.00000 0.00116 0.00118 -0.13248 D27 0.24862 -0.00001 0.00000 -0.00475 -0.00462 0.24401 D28 -1.75048 -0.00047 0.00000 -0.03649 -0.03614 -1.78662 D29 -1.36820 -0.00040 0.00000 -0.04241 -0.04193 -1.41014 D30 1.74147 -0.00031 0.00000 0.01385 0.01407 1.75554 D31 2.12375 -0.00024 0.00000 0.00793 0.00828 2.13203 D32 1.47636 0.00014 0.00000 -0.00205 -0.00209 1.47427 D33 -1.48042 -0.00017 0.00000 -0.00905 -0.00903 -1.48946 D34 -0.00093 0.00030 0.00000 0.00894 0.00897 0.00803 D35 -2.95772 -0.00001 0.00000 0.00193 0.00202 -2.95569 D36 -2.70842 0.00025 0.00000 -0.00061 -0.00068 -2.70910 D37 0.61798 -0.00005 0.00000 -0.00761 -0.00762 0.61036 D38 -0.00388 0.00041 0.00000 0.00497 0.00487 0.00099 D39 2.95228 0.00080 0.00000 0.01689 0.01678 2.96905 D40 -2.96251 0.00007 0.00000 -0.00207 -0.00211 -2.96462 D41 -0.00636 0.00046 0.00000 0.00985 0.00981 0.00345 Item Value Threshold Converged? Maximum Force 0.002812 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.070874 0.001800 NO RMS Displacement 0.018526 0.001200 NO Predicted change in Energy=-3.535162D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.761604 -2.312055 0.151837 2 6 0 -3.144822 -2.358962 0.167892 3 1 0 -1.181688 -3.241696 0.046860 4 1 0 -1.234108 -1.492608 0.659080 5 1 0 -3.659701 -3.320284 0.049707 6 1 0 -3.713718 -1.586933 0.707553 7 6 0 -3.917926 -1.700003 -1.697963 8 6 0 -1.095698 -1.686060 -1.756047 9 1 0 -0.007989 -1.653004 -1.604232 10 1 0 -4.997772 -1.664146 -1.497085 11 6 0 -1.814904 -0.512263 -1.872320 12 1 0 -1.291991 0.455937 -1.819755 13 6 0 -3.210909 -0.521095 -1.843957 14 1 0 -3.739472 0.443021 -1.773210 15 1 0 -1.474138 -2.624833 -2.189879 16 1 0 -3.570932 -2.648019 -2.139928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384106 0.000000 3 H 1.100706 2.155866 0.000000 4 H 1.098654 2.154683 1.853880 0.000000 5 H 2.151680 1.096908 2.479260 3.097618 0.000000 6 H 2.155313 1.100412 3.096115 2.481877 1.854774 7 C 2.906216 2.124460 3.592801 3.577924 2.397152 8 C 2.115495 2.890198 2.382828 2.426812 3.536318 9 H 2.567741 3.671311 2.574416 2.579084 4.341698 10 H 3.689379 2.586183 4.408506 4.340926 2.631690 11 C 2.709115 3.056377 3.396177 2.776037 3.870716 12 H 3.430669 3.912465 4.143538 3.153537 4.833299 13 C 3.048150 2.725740 3.885176 3.334182 3.409228 14 H 3.899770 3.460143 4.840666 3.992435 4.182326 15 H 2.379937 2.901888 2.338599 3.075079 3.205633 16 H 2.939171 2.364563 3.292868 3.824939 2.292231 6 7 8 9 10 6 H 0.000000 7 C 2.416814 0.000000 8 C 3.596273 2.822860 0.000000 9 H 4.368197 3.911343 1.098750 0.000000 10 H 2.552486 1.098957 3.910719 4.990946 0.000000 11 C 3.378780 2.421534 1.381512 2.153626 3.405625 12 H 4.052822 3.399771 2.151916 2.478455 4.281552 13 C 2.810521 1.382393 2.416400 3.405493 2.149364 14 H 3.205552 2.151757 3.394528 4.283204 2.469760 15 H 3.806319 2.658832 1.101236 1.853922 3.717375 16 H 3.042111 1.102031 2.683190 3.737859 1.848547 11 12 13 14 15 11 C 0.000000 12 H 1.101641 0.000000 13 C 1.396321 2.153468 0.000000 14 H 2.150895 2.447958 1.101772 0.000000 15 H 2.163311 3.108265 2.749863 3.836284 0.000000 16 H 2.777895 3.864017 2.177388 3.117277 2.097517 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466517 -0.665372 -0.264199 2 6 0 1.449927 0.718349 -0.236064 3 1 0 2.024891 -1.223678 0.502657 4 1 0 1.330591 -1.196845 -1.216092 5 1 0 1.972115 1.254210 0.566045 6 1 0 1.322388 1.284608 -1.170939 7 6 0 -0.419075 1.409807 0.500176 8 6 0 -0.350401 -1.412141 0.520954 9 1 0 -0.211298 -2.494551 0.393321 10 1 0 -0.338267 2.494530 0.343491 11 6 0 -1.241791 -0.728671 -0.283329 12 1 0 -1.817460 -1.274973 -1.047378 13 6 0 -1.274762 0.667234 -0.291909 14 1 0 -1.879347 1.172157 -1.062254 15 1 0 -0.074320 -1.023926 1.513822 16 1 0 -0.111787 1.073231 1.503552 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3860014 3.8421884 2.4500398 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 142.1440310079 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: "D:\Transition states\Tut part 2\TSpt2am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 0.001573 0.003005 0.015827 Ang= 1.85 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(RAM1) = 0.111785405573 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0052 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 0.000105536 -0.001014460 -0.001311115 2 6 0.000495380 0.002419337 0.000213024 3 1 -0.000189031 -0.000023824 -0.000495673 4 1 0.000235123 0.001007092 -0.000553086 5 1 -0.001172279 -0.001916360 -0.000312750 6 1 0.000122939 0.000223747 -0.001292660 7 6 -0.000504483 -0.001115297 0.001206470 8 6 0.000990099 -0.001630773 0.001329481 9 1 0.000090196 0.000013326 -0.000060455 10 1 -0.000226931 -0.000103624 0.000383324 11 6 -0.000546793 0.000984132 0.000140538 12 1 -0.000139241 0.000117452 0.000005339 13 6 -0.000104378 -0.000232478 -0.000088378 14 1 -0.000154396 0.000014693 0.000174567 15 1 0.000320999 -0.000264974 0.000675563 16 1 0.000677259 0.001522012 -0.000014188 ------------------------------------------------------------------- Cartesian Forces: Max 0.002419337 RMS 0.000802034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002095090 RMS 0.000535856 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05325 0.00442 0.00934 0.01570 0.01662 Eigenvalues --- 0.01798 0.01933 0.02100 0.02181 0.02415 Eigenvalues --- 0.02808 0.03112 0.03510 0.03791 0.04464 Eigenvalues --- 0.04963 0.06113 0.06511 0.07349 0.08005 Eigenvalues --- 0.08886 0.09631 0.10552 0.11957 0.12222 Eigenvalues --- 0.12610 0.14731 0.20657 0.24736 0.29689 Eigenvalues --- 0.33048 0.34118 0.34884 0.35114 0.35917 Eigenvalues --- 0.36879 0.37407 0.37777 0.46003 0.72007 Eigenvalues --- 0.75648 0.83724 Eigenvectors required to have negative eigenvalues: D37 A9 D6 D4 D36 1 0.33984 -0.27420 0.27230 0.26513 0.24726 A19 D24 D2 A29 A13 1 0.23685 -0.21709 -0.20138 -0.17765 0.17310 RFO step: Lambda0=2.066396293D-05 Lambda=-2.54230516D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01299449 RMS(Int)= 0.00021657 Iteration 2 RMS(Cart)= 0.00021222 RMS(Int)= 0.00010249 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61558 0.00042 0.00000 -0.00358 -0.00347 2.61211 R2 2.08003 -0.00003 0.00000 -0.00216 -0.00216 2.07787 R3 2.07615 0.00130 0.00000 0.00789 0.00794 2.08409 R4 2.07286 0.00210 0.00000 0.00874 0.00881 2.08167 R5 2.07948 -0.00009 0.00000 -0.00138 -0.00138 2.07809 R6 4.46838 -0.00062 0.00000 0.01882 0.01875 4.48713 R7 4.58601 -0.00179 0.00000 -0.02305 -0.02301 4.56300 R8 4.33169 -0.00004 0.00000 0.05231 0.05233 4.38402 R9 4.56712 -0.00117 0.00000 -0.01363 -0.01364 4.55348 R10 2.07673 0.00029 0.00000 0.00024 0.00024 2.07697 R11 2.61234 -0.00045 0.00000 -0.00015 -0.00022 2.61213 R12 2.08254 -0.00088 0.00000 -0.00346 -0.00342 2.07911 R13 2.07634 0.00008 0.00000 -0.00011 -0.00011 2.07623 R14 2.61068 0.00186 0.00000 0.00079 0.00074 2.61142 R15 2.08103 -0.00015 0.00000 -0.00132 -0.00132 2.07971 R16 2.08180 0.00004 0.00000 0.00040 0.00040 2.08220 R17 2.63866 0.00043 0.00000 0.00536 0.00525 2.64392 R18 2.08205 0.00010 0.00000 0.00029 0.00029 2.08234 A1 2.09324 -0.00001 0.00000 0.01027 0.01000 2.10324 A2 2.09410 -0.00089 0.00000 -0.01354 -0.01373 2.08037 A3 2.00537 0.00079 0.00000 0.01919 0.01902 2.02439 A4 2.09156 -0.00021 0.00000 0.00350 0.00348 2.09504 A5 2.09274 0.00020 0.00000 -0.00258 -0.00249 2.09025 A6 1.74458 -0.00006 0.00000 -0.01266 -0.01251 1.73207 A7 2.00979 0.00000 0.00000 -0.00201 -0.00209 2.00770 A8 2.06150 -0.00008 0.00000 0.00305 0.00280 2.06431 A9 1.05693 -0.00090 0.00000 0.02067 0.02079 1.07772 A10 1.07326 -0.00012 0.00000 -0.00236 -0.00249 1.07076 A11 1.47019 -0.00004 0.00000 -0.00418 -0.00431 1.46588 A12 1.59280 -0.00031 0.00000 -0.00041 -0.00021 1.59259 A13 1.99634 0.00064 0.00000 0.02418 0.02415 2.02049 A14 2.08751 0.00039 0.00000 0.00583 0.00575 2.09326 A15 1.99409 0.00017 0.00000 0.01096 0.01089 2.00498 A16 2.12966 -0.00061 0.00000 -0.02330 -0.02329 2.10638 A17 1.48726 0.00026 0.00000 0.00863 0.00862 1.49588 A18 1.55713 -0.00074 0.00000 -0.00218 -0.00205 1.55509 A19 2.02685 -0.00011 0.00000 -0.02283 -0.02288 2.00397 A20 2.09605 -0.00011 0.00000 0.00044 0.00039 2.09643 A21 2.00455 -0.00027 0.00000 -0.00047 -0.00049 2.00406 A22 2.10859 0.00061 0.00000 0.00674 0.00664 2.11522 A23 2.08933 -0.00014 0.00000 -0.00016 -0.00009 2.08924 A24 2.10993 0.00049 0.00000 0.00681 0.00668 2.11661 A25 2.07048 -0.00037 0.00000 -0.00710 -0.00705 2.06343 A26 2.11632 0.00000 0.00000 -0.00056 -0.00072 2.11560 A27 2.08761 -0.00007 0.00000 0.00011 0.00018 2.08779 A28 2.06621 0.00007 0.00000 -0.00037 -0.00030 2.06591 A29 1.11537 -0.00035 0.00000 -0.01613 -0.01626 1.09911 A30 1.42731 -0.00006 0.00000 -0.02647 -0.02660 1.40071 D1 -0.02768 0.00002 0.00000 0.02884 0.02880 0.00112 D2 2.65185 0.00000 0.00000 0.02565 0.02557 2.67742 D3 -1.34911 -0.00002 0.00000 0.01640 0.01635 -1.33276 D4 -2.70269 0.00008 0.00000 -0.01479 -0.01480 -2.71749 D5 -0.02317 0.00005 0.00000 -0.01798 -0.01803 -0.04120 D6 2.25906 0.00004 0.00000 -0.02723 -0.02725 2.23181 D7 -1.99648 -0.00091 0.00000 0.01201 0.01183 -1.98465 D8 1.58936 -0.00068 0.00000 -0.02779 -0.02804 1.56132 D9 1.99341 0.00023 0.00000 -0.00149 -0.00142 1.99199 D10 -1.58959 0.00015 0.00000 -0.00313 -0.00306 -1.59266 D11 -0.14007 0.00020 0.00000 0.01725 0.01719 -0.12288 D12 -1.99766 -0.00052 0.00000 -0.02440 -0.02443 -2.02209 D13 0.30427 -0.00037 0.00000 -0.03676 -0.03662 0.26764 D14 -2.21406 -0.00018 0.00000 0.00074 0.00077 -2.21328 D15 1.96968 -0.00013 0.00000 0.00063 0.00073 1.97040 D16 -0.20023 -0.00036 0.00000 0.00136 0.00129 -0.19894 D17 2.28486 -0.00002 0.00000 -0.02007 -0.02019 2.26466 D18 -1.91035 0.00041 0.00000 -0.01403 -0.01424 -1.92459 D19 0.29431 -0.00025 0.00000 -0.03248 -0.03265 0.26167 D20 1.48179 -0.00003 0.00000 0.00345 0.00341 1.48520 D21 -1.48418 -0.00002 0.00000 0.00900 0.00901 -1.47517 D22 2.94936 -0.00027 0.00000 -0.00181 -0.00190 2.94746 D23 -0.01661 -0.00025 0.00000 0.00374 0.00370 -0.01291 D24 -0.61350 -0.00035 0.00000 -0.01724 -0.01722 -0.63072 D25 2.70371 -0.00034 0.00000 -0.01169 -0.01162 2.69210 D26 -0.13248 0.00008 0.00000 0.01405 0.01418 -0.11830 D27 0.24401 0.00060 0.00000 0.02407 0.02411 0.26812 D28 -1.78662 -0.00026 0.00000 0.00183 0.00174 -1.78488 D29 -1.41014 0.00025 0.00000 0.01185 0.01167 -1.39846 D30 1.75554 -0.00024 0.00000 0.01710 0.01696 1.77250 D31 2.13203 0.00027 0.00000 0.02713 0.02689 2.15892 D32 1.47427 -0.00013 0.00000 0.01135 0.01142 1.48569 D33 -1.48946 0.00006 0.00000 0.01505 0.01512 -1.47434 D34 0.00803 0.00000 0.00000 0.00266 0.00265 0.01069 D35 -2.95569 0.00019 0.00000 0.00635 0.00636 -2.94933 D36 -2.70910 -0.00057 0.00000 -0.01554 -0.01553 -2.72463 D37 0.61036 -0.00038 0.00000 -0.01184 -0.01183 0.59854 D38 0.00099 -0.00051 0.00000 -0.00332 -0.00326 -0.00227 D39 2.96905 -0.00054 0.00000 -0.00876 -0.00874 2.96031 D40 -2.96462 -0.00035 0.00000 -0.00034 -0.00028 -2.96489 D41 0.00345 -0.00037 0.00000 -0.00577 -0.00576 -0.00231 Item Value Threshold Converged? Maximum Force 0.002095 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.041289 0.001800 NO RMS Displacement 0.013019 0.001200 NO Predicted change in Energy=-1.193202D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.769675 -2.325192 0.151316 2 6 0 -3.151414 -2.358316 0.170604 3 1 0 -1.190809 -3.251651 0.026300 4 1 0 -1.244628 -1.490130 0.644552 5 1 0 -3.681550 -3.317734 0.061355 6 1 0 -3.708732 -1.577284 0.707895 7 6 0 -3.916269 -1.702814 -1.689463 8 6 0 -1.084326 -1.681810 -1.757122 9 1 0 0.003011 -1.640080 -1.605201 10 1 0 -4.995192 -1.674099 -1.481878 11 6 0 -1.813011 -0.513790 -1.877155 12 1 0 -1.297295 0.458779 -1.829945 13 6 0 -3.211648 -0.523499 -1.842484 14 1 0 -3.740210 0.440453 -1.767225 15 1 0 -1.456980 -2.631171 -2.170674 16 1 0 -3.558644 -2.634666 -2.152321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382271 0.000000 3 H 1.099563 2.159361 0.000000 4 H 1.102853 2.148070 1.867643 0.000000 5 H 2.156038 1.101573 2.491864 3.101426 0.000000 6 H 2.151532 1.099680 3.099679 2.466458 1.856857 7 C 2.895461 2.115311 3.573636 3.553945 2.393413 8 C 2.127388 2.906311 2.378305 2.414638 3.567727 9 H 2.587884 3.690493 2.585375 2.576912 4.378118 10 H 3.673583 2.568729 4.385955 4.315354 2.609360 11 C 2.719881 3.063808 3.392073 2.763206 3.887333 12 H 3.449498 3.921222 4.150214 3.150263 4.850128 13 C 3.049693 2.724465 3.875430 3.314950 3.413673 14 H 3.900334 3.454703 4.831957 3.971366 4.179846 15 H 2.362845 2.902953 2.298377 3.045088 3.225218 16 H 2.933075 2.374487 3.276232 3.806196 2.319924 6 7 8 9 10 6 H 0.000000 7 C 2.409597 0.000000 8 C 3.602047 2.832829 0.000000 9 H 4.373944 3.920687 1.098691 0.000000 10 H 2.541547 1.099086 3.920547 4.999840 0.000000 11 C 3.377464 2.423366 1.381904 2.154164 3.410108 12 H 4.049841 3.398712 2.152390 2.479216 4.283078 13 C 2.803924 1.382278 2.423731 3.411317 2.152893 14 H 3.193505 2.151891 3.399680 4.285623 2.475425 15 H 3.803580 2.672361 1.100537 1.852996 3.729527 16 H 3.053100 1.100219 2.680739 3.738171 1.853606 11 12 13 14 15 11 C 0.000000 12 H 1.101854 0.000000 13 C 1.399100 2.151691 0.000000 14 H 2.153314 2.443789 1.101927 0.000000 15 H 2.167075 3.112778 2.762037 3.848478 0.000000 16 H 2.760627 3.845390 2.161812 3.104452 2.101747 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420197 -0.762132 -0.261051 2 6 0 1.498582 0.617729 -0.238442 3 1 0 1.920251 -1.362376 0.512702 4 1 0 1.223267 -1.274182 -1.217768 5 1 0 2.065969 1.124809 0.558052 6 1 0 1.403318 1.185332 -1.175484 7 6 0 -0.306989 1.432296 0.503806 8 6 0 -0.457809 -1.396505 0.511247 9 1 0 -0.404405 -2.484941 0.371325 10 1 0 -0.137298 2.507726 0.353319 11 6 0 -1.296682 -0.635913 -0.280872 12 1 0 -1.918878 -1.127134 -1.046154 13 6 0 -1.221691 0.761167 -0.285875 14 1 0 -1.785370 1.312988 -1.055293 15 1 0 -0.130263 -1.041143 1.499990 16 1 0 -0.050231 1.059070 1.506432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3785459 3.8404618 2.4425816 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 142.1072375399 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: "D:\Transition states\Tut part 2\TSpt2am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999331 -0.002457 -0.000701 0.036483 Ang= -4.19 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(RAM1) = 0.111766013119 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 1.0052 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 0.000574203 0.002816418 0.000459184 2 6 -0.000501463 -0.001527748 0.000312525 3 1 -0.000078056 0.000067536 0.000732101 4 1 0.000218846 -0.002312457 -0.000953345 5 1 0.000447372 0.000674929 -0.000256122 6 1 -0.000337645 0.000513332 -0.000845601 7 6 0.000007164 0.000830736 -0.001019019 8 6 -0.001056867 0.000956513 -0.000496570 9 1 -0.000100947 0.000076768 0.000126443 10 1 0.000111198 -0.000136613 0.000039945 11 6 -0.001180671 -0.000697665 0.000543533 12 1 0.000139625 -0.000074562 -0.000056031 13 6 0.001376837 -0.000100742 0.000911732 14 1 0.000175920 -0.000024303 0.000139094 15 1 0.000086200 -0.000062040 -0.000396887 16 1 0.000118281 -0.001000102 0.000759019 ------------------------------------------------------------------- Cartesian Forces: Max 0.002816418 RMS 0.000799006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002324792 RMS 0.000462743 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05369 0.00133 0.00946 0.01652 0.01746 Eigenvalues --- 0.01820 0.01990 0.02121 0.02178 0.02460 Eigenvalues --- 0.02788 0.03164 0.03514 0.03807 0.04467 Eigenvalues --- 0.05011 0.06155 0.06566 0.07384 0.08081 Eigenvalues --- 0.08997 0.09759 0.10679 0.11948 0.12221 Eigenvalues --- 0.12595 0.14718 0.20732 0.24710 0.29820 Eigenvalues --- 0.33196 0.34144 0.34912 0.35120 0.35915 Eigenvalues --- 0.36878 0.37467 0.37809 0.46101 0.72030 Eigenvalues --- 0.75654 0.83765 Eigenvectors required to have negative eigenvalues: D37 A9 D6 D4 D36 1 0.34489 -0.28204 0.27515 0.26185 0.25071 A19 D24 D2 D7 A29 1 0.23883 -0.21206 -0.20688 -0.17546 -0.17030 RFO step: Lambda0=1.775689960D-06 Lambda=-1.68971010D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01332555 RMS(Int)= 0.00014535 Iteration 2 RMS(Cart)= 0.00016582 RMS(Int)= 0.00003880 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61211 0.00021 0.00000 0.00401 0.00405 2.61617 R2 2.07787 -0.00018 0.00000 0.00106 0.00106 2.07893 R3 2.08409 -0.00232 0.00000 -0.00669 -0.00669 2.07740 R4 2.08167 -0.00061 0.00000 -0.00487 -0.00486 2.07681 R5 2.07809 0.00011 0.00000 0.00157 0.00160 2.07969 R6 4.48713 0.00007 0.00000 0.01735 0.01733 4.50446 R7 4.56300 0.00006 0.00000 0.00022 0.00025 4.56326 R8 4.38402 -0.00023 0.00000 0.04193 0.04193 4.42595 R9 4.55348 -0.00054 0.00000 -0.00912 -0.00914 4.54434 R10 2.07697 -0.00011 0.00000 -0.00009 -0.00009 2.07688 R11 2.61213 -0.00010 0.00000 0.00075 0.00073 2.61286 R12 2.07911 0.00053 0.00000 0.00463 0.00465 2.08376 R13 2.07623 -0.00008 0.00000 0.00024 0.00024 2.07646 R14 2.61142 -0.00113 0.00000 -0.00171 -0.00174 2.60969 R15 2.07971 0.00017 0.00000 0.00042 0.00042 2.08014 R16 2.08220 0.00000 0.00000 0.00010 0.00010 2.08231 R17 2.64392 -0.00159 0.00000 -0.00723 -0.00727 2.63664 R18 2.08234 -0.00010 0.00000 -0.00090 -0.00090 2.08144 A1 2.10324 -0.00037 0.00000 -0.00936 -0.00937 2.09387 A2 2.08037 0.00117 0.00000 0.02055 0.02059 2.10095 A3 2.02439 -0.00083 0.00000 -0.01457 -0.01457 2.00982 A4 2.09504 0.00001 0.00000 -0.00202 -0.00203 2.09301 A5 2.09025 0.00000 0.00000 0.00315 0.00320 2.09344 A6 1.73207 -0.00001 0.00000 -0.01061 -0.01065 1.72142 A7 2.00770 0.00010 0.00000 -0.00135 -0.00139 2.00632 A8 2.06431 -0.00013 0.00000 -0.00105 -0.00110 2.06321 A9 1.07772 0.00045 0.00000 0.00144 0.00137 1.07909 A10 1.07076 0.00015 0.00000 0.00082 0.00076 1.07152 A11 1.46588 -0.00018 0.00000 0.00353 0.00361 1.46949 A12 1.59259 -0.00048 0.00000 -0.01522 -0.01533 1.57726 A13 2.02049 0.00006 0.00000 0.01453 0.01455 2.03503 A14 2.09326 -0.00012 0.00000 -0.00042 -0.00043 2.09283 A15 2.00498 -0.00015 0.00000 -0.00527 -0.00531 1.99968 A16 2.10638 0.00049 0.00000 0.00462 0.00468 2.11106 A17 1.49588 -0.00039 0.00000 -0.01060 -0.01057 1.48531 A18 1.55509 0.00003 0.00000 0.00363 0.00362 1.55870 A19 2.00397 0.00050 0.00000 -0.00106 -0.00110 2.00287 A20 2.09643 0.00007 0.00000 -0.00179 -0.00178 2.09466 A21 2.00406 0.00004 0.00000 -0.00010 -0.00011 2.00395 A22 2.11522 -0.00016 0.00000 0.00448 0.00446 2.11968 A23 2.08924 0.00000 0.00000 -0.00111 -0.00107 2.08817 A24 2.11661 -0.00024 0.00000 -0.00371 -0.00382 2.11279 A25 2.06343 0.00030 0.00000 0.00610 0.00613 2.06957 A26 2.11560 -0.00010 0.00000 -0.00802 -0.00811 2.10749 A27 2.08779 0.00012 0.00000 0.00335 0.00340 2.09118 A28 2.06591 0.00002 0.00000 0.00457 0.00461 2.07052 A29 1.09911 -0.00011 0.00000 -0.01052 -0.01055 1.08856 A30 1.40071 -0.00014 0.00000 -0.01711 -0.01710 1.38360 D1 0.00112 -0.00021 0.00000 0.01238 0.01237 0.01350 D2 2.67742 0.00007 0.00000 0.01149 0.01149 2.68891 D3 -1.33276 -0.00011 0.00000 0.00285 0.00283 -1.32994 D4 -2.71749 0.00006 0.00000 0.02477 0.02472 -2.69277 D5 -0.04120 0.00035 0.00000 0.02387 0.02384 -0.01736 D6 2.23181 0.00017 0.00000 0.01523 0.01518 2.24699 D7 -1.98465 0.00066 0.00000 0.00078 0.00077 -1.98388 D8 1.56132 0.00085 0.00000 0.01187 0.01184 1.57315 D9 1.99199 -0.00020 0.00000 -0.00545 -0.00550 1.98649 D10 -1.59266 0.00005 0.00000 -0.00655 -0.00659 -1.59924 D11 -0.12288 -0.00006 0.00000 0.00854 0.00852 -0.11436 D12 -2.02209 0.00016 0.00000 -0.01288 -0.01291 -2.03499 D13 0.26764 0.00006 0.00000 -0.01852 -0.01847 0.24917 D14 -2.21328 -0.00017 0.00000 -0.02114 -0.02117 -2.23445 D15 1.97040 -0.00026 0.00000 -0.01965 -0.01968 1.95072 D16 -0.19894 -0.00024 0.00000 -0.02644 -0.02644 -0.22537 D17 2.26466 -0.00015 0.00000 -0.01867 -0.01864 2.24602 D18 -1.92459 -0.00021 0.00000 -0.01756 -0.01752 -1.94211 D19 0.26167 0.00009 0.00000 -0.01604 -0.01611 0.24556 D20 1.48520 0.00072 0.00000 0.01157 0.01148 1.49668 D21 -1.47517 0.00048 0.00000 0.01170 0.01166 -1.46351 D22 2.94746 0.00024 0.00000 0.00688 0.00682 2.95428 D23 -0.01291 0.00000 0.00000 0.00701 0.00700 -0.00592 D24 -0.63072 0.00079 0.00000 0.00276 0.00273 -0.62799 D25 2.69210 0.00055 0.00000 0.00289 0.00290 2.69500 D26 -0.11830 -0.00006 0.00000 0.00680 0.00685 -0.11145 D27 0.26812 -0.00020 0.00000 0.00871 0.00874 0.27686 D28 -1.78488 0.00020 0.00000 -0.00217 -0.00216 -1.78704 D29 -1.39846 0.00006 0.00000 -0.00026 -0.00027 -1.39873 D30 1.77250 -0.00032 0.00000 0.00076 0.00074 1.77324 D31 2.15892 -0.00046 0.00000 0.00267 0.00263 2.16155 D32 1.48569 -0.00027 0.00000 -0.00784 -0.00781 1.47788 D33 -1.47434 -0.00069 0.00000 -0.01675 -0.01668 -1.49101 D34 0.01069 0.00017 0.00000 0.00220 0.00219 0.01288 D35 -2.94933 -0.00025 0.00000 -0.00671 -0.00668 -2.95601 D36 -2.72463 0.00031 0.00000 -0.00523 -0.00524 -2.72987 D37 0.59854 -0.00011 0.00000 -0.01415 -0.01411 0.58443 D38 -0.00227 0.00032 0.00000 0.00573 0.00576 0.00349 D39 2.96031 0.00056 0.00000 0.00551 0.00548 2.96579 D40 -2.96489 -0.00006 0.00000 -0.00234 -0.00230 -2.96720 D41 -0.00231 0.00018 0.00000 -0.00257 -0.00258 -0.00489 Item Value Threshold Converged? Maximum Force 0.002325 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.045064 0.001800 NO RMS Displacement 0.013415 0.001200 NO Predicted change in Energy=-8.442934D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.769249 -2.322438 0.151478 2 6 0 -3.153285 -2.347622 0.171979 3 1 0 -1.204303 -3.258537 0.029717 4 1 0 -1.220781 -1.506196 0.642829 5 1 0 -3.685574 -3.304638 0.079306 6 1 0 -3.709429 -1.555905 0.696424 7 6 0 -3.906100 -1.710198 -1.695308 8 6 0 -1.092473 -1.680099 -1.762252 9 1 0 -0.004572 -1.640699 -1.612865 10 1 0 -4.986741 -1.693433 -1.495771 11 6 0 -1.817959 -0.509868 -1.868803 12 1 0 -1.298275 0.460328 -1.815399 13 6 0 -3.212811 -0.522439 -1.837926 14 1 0 -3.747607 0.437018 -1.756522 15 1 0 -1.467906 -2.628310 -2.176522 16 1 0 -3.540306 -2.639966 -2.161810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384416 0.000000 3 H 1.100124 2.156046 0.000000 4 H 1.099315 2.159691 1.856577 0.000000 5 H 2.154583 1.099000 2.482195 3.102765 0.000000 6 H 2.156116 1.100525 3.101470 2.489721 1.854581 7 C 2.889912 2.111825 3.559884 3.566433 2.395856 8 C 2.129082 2.904097 2.390633 2.414772 3.571364 9 H 2.586843 3.687790 2.599005 2.566205 4.379716 10 H 3.668969 2.563380 4.368467 4.334873 2.601901 11 C 2.714649 3.053723 3.396489 2.767235 3.885082 12 H 3.440088 3.908365 4.152498 3.148986 4.843973 13 C 3.046571 2.715613 3.874071 3.330182 3.411732 14 H 3.894734 3.438976 4.828682 3.989713 4.168226 15 H 2.367267 2.904263 2.309581 3.044496 3.234847 16 H 2.930660 2.383657 3.262258 3.812037 2.342113 6 7 8 9 10 6 H 0.000000 7 C 2.404759 0.000000 8 C 3.592906 2.814584 0.000000 9 H 4.366460 3.903018 1.098816 0.000000 10 H 2.540897 1.099036 3.903398 4.983824 0.000000 11 C 3.354436 2.414794 1.380986 2.152360 3.403111 12 H 4.023446 3.395049 2.150954 2.475682 4.283181 13 C 2.781656 1.382664 2.416968 3.404990 2.152934 14 H 3.160718 2.153928 3.395873 4.283439 2.478360 15 H 3.798460 2.649394 1.100761 1.853222 3.704000 16 H 3.061583 1.102677 2.659488 3.715009 1.852487 11 12 13 14 15 11 C 0.000000 12 H 1.101909 0.000000 13 C 1.395251 2.152159 0.000000 14 H 2.152380 2.450150 1.101450 0.000000 15 H 2.169107 3.114301 2.755727 3.843133 0.000000 16 H 2.754933 3.841683 2.167042 3.110477 2.072485 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424940 -0.753200 -0.258933 2 6 0 1.489072 0.629657 -0.244759 3 1 0 1.937325 -1.335147 0.521498 4 1 0 1.243524 -1.291657 -1.200020 5 1 0 2.062575 1.143822 0.539160 6 1 0 1.374334 1.194562 -1.182240 7 6 0 -0.317176 1.419832 0.512137 8 6 0 -0.452638 -1.391488 0.515844 9 1 0 -0.391568 -2.480267 0.380831 10 1 0 -0.153161 2.497848 0.374796 11 6 0 -1.287235 -0.641321 -0.289028 12 1 0 -1.898649 -1.142099 -1.056880 13 6 0 -1.223366 0.752466 -0.291108 14 1 0 -1.782181 1.305275 -1.062678 15 1 0 -0.130312 -1.029688 1.504217 16 1 0 -0.063471 1.041683 1.516395 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3935694 3.8445297 2.4569790 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 142.2061002921 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: "D:\Transition states\Tut part 2\TSpt2am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000245 0.000637 -0.003408 Ang= 0.40 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(RAM1) = 0.111741015946 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 1.0052 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 -0.000639955 -0.000283210 -0.001237994 2 6 0.001377205 0.001458245 -0.000004067 3 1 -0.000064048 -0.000148464 0.000212768 4 1 -0.000460700 0.000190465 -0.000166439 5 1 -0.000332492 -0.000762529 -0.000719831 6 1 0.000358193 0.000067986 -0.000603249 7 6 -0.001539080 -0.001301688 -0.000336920 8 6 0.001029233 -0.001114315 0.001693463 9 1 -0.000033504 -0.000090214 -0.000013437 10 1 -0.000079344 -0.000013937 0.000077178 11 6 0.001799836 0.001121702 -0.000710937 12 1 -0.000052408 0.000029343 -0.000010770 13 6 -0.001421124 -0.000028974 0.000732746 14 1 -0.000075112 0.000047705 0.000063725 15 1 0.000344313 0.000252967 -0.000480435 16 1 -0.000211012 0.000574918 0.001504197 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799836 RMS 0.000765054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002523343 RMS 0.000479304 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05429 -0.00511 0.00947 0.01664 0.01712 Eigenvalues --- 0.01813 0.01985 0.02130 0.02202 0.02577 Eigenvalues --- 0.02735 0.03148 0.03579 0.03876 0.04476 Eigenvalues --- 0.05155 0.06154 0.06912 0.07389 0.08095 Eigenvalues --- 0.09104 0.09820 0.10853 0.11950 0.12237 Eigenvalues --- 0.12765 0.14715 0.20752 0.24706 0.29990 Eigenvalues --- 0.33201 0.34237 0.34935 0.35129 0.35919 Eigenvalues --- 0.36877 0.37496 0.37831 0.46457 0.72141 Eigenvalues --- 0.75700 0.83835 Eigenvectors required to have negative eigenvalues: D37 D6 D4 A9 D36 1 -0.33572 -0.28152 -0.28087 0.27188 -0.24424 A19 D24 D2 A29 A13 1 -0.23139 0.21774 0.19615 0.18026 -0.18019 RFO step: Lambda0=2.909747050D-06 Lambda=-5.14597897D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.607 Iteration 1 RMS(Cart)= 0.06725973 RMS(Int)= 0.00356972 Iteration 2 RMS(Cart)= 0.00370908 RMS(Int)= 0.00082271 Iteration 3 RMS(Cart)= 0.00000673 RMS(Int)= 0.00082267 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61617 -0.00059 0.00000 -0.01599 -0.01571 2.60046 R2 2.07893 0.00007 0.00000 -0.00340 -0.00340 2.07553 R3 2.07740 0.00045 0.00000 -0.00540 -0.00522 2.07219 R4 2.07681 0.00103 0.00000 0.00104 0.00119 2.07799 R5 2.07969 -0.00011 0.00000 0.00204 0.00232 2.08201 R6 4.50446 -0.00046 0.00000 0.07777 0.07758 4.58204 R7 4.56326 -0.00082 0.00000 -0.08189 -0.08179 4.48147 R8 4.42595 -0.00056 0.00000 0.19597 0.19558 4.62154 R9 4.54434 -0.00054 0.00000 -0.01941 -0.01897 4.52537 R10 2.07688 0.00009 0.00000 0.00215 0.00215 2.07903 R11 2.61286 0.00073 0.00000 0.00910 0.00886 2.62172 R12 2.08376 -0.00077 0.00000 -0.00451 -0.00461 2.07914 R13 2.07646 -0.00004 0.00000 -0.00175 -0.00175 2.07471 R14 2.60969 0.00116 0.00000 -0.00295 -0.00302 2.60666 R15 2.08014 -0.00015 0.00000 -0.00161 -0.00161 2.07853 R16 2.08231 0.00000 0.00000 -0.00049 -0.00049 2.08182 R17 2.63664 0.00252 0.00000 0.02815 0.02786 2.66450 R18 2.08144 0.00008 0.00000 0.00033 0.00033 2.08177 A1 2.09387 0.00017 0.00000 0.01678 0.01641 2.11029 A2 2.10095 -0.00094 0.00000 -0.02582 -0.02460 2.07635 A3 2.00982 0.00053 0.00000 0.01592 0.01517 2.02499 A4 2.09301 -0.00011 0.00000 0.01396 0.01336 2.10637 A5 2.09344 -0.00009 0.00000 -0.03730 -0.03645 2.05699 A6 1.72142 0.00045 0.00000 -0.01529 -0.01619 1.70523 A7 2.00632 0.00013 0.00000 0.01352 0.01312 2.01944 A8 2.06321 -0.00018 0.00000 -0.00340 -0.00555 2.05766 A9 1.07909 0.00036 0.00000 0.06463 0.06444 1.14353 A10 1.07152 0.00002 0.00000 0.00320 0.00156 1.07309 A11 1.46949 0.00026 0.00000 0.06362 0.06454 1.53402 A12 1.57726 -0.00076 0.00000 -0.09950 -0.09985 1.47741 A13 2.03503 0.00019 0.00000 0.06285 0.06216 2.09720 A14 2.09283 0.00005 0.00000 -0.00705 -0.00627 2.08656 A15 1.99968 -0.00014 0.00000 -0.02723 -0.02868 1.97100 A16 2.11106 0.00024 0.00000 0.02459 0.02533 2.13639 A17 1.48531 0.00054 0.00000 -0.01115 -0.01021 1.47510 A18 1.55870 -0.00061 0.00000 0.01252 0.01090 1.56961 A19 2.00287 0.00028 0.00000 -0.02996 -0.02977 1.97310 A20 2.09466 0.00017 0.00000 0.00835 0.00809 2.10275 A21 2.00395 -0.00015 0.00000 0.00607 0.00571 2.00966 A22 2.11968 -0.00006 0.00000 -0.00300 -0.00273 2.11696 A23 2.08817 0.00005 0.00000 0.00147 0.00163 2.08980 A24 2.11279 0.00007 0.00000 0.01546 0.01507 2.12786 A25 2.06957 -0.00018 0.00000 -0.01686 -0.01673 2.05284 A26 2.10749 0.00067 0.00000 0.02527 0.02464 2.13212 A27 2.09118 -0.00039 0.00000 -0.01327 -0.01294 2.07825 A28 2.07052 -0.00033 0.00000 -0.01452 -0.01440 2.05612 A29 1.08856 -0.00001 0.00000 -0.03820 -0.03977 1.04879 A30 1.38360 0.00018 0.00000 -0.07111 -0.07216 1.31144 D1 0.01350 -0.00018 0.00000 0.10754 0.10768 0.12117 D2 2.68891 -0.00032 0.00000 0.08724 0.08765 2.77656 D3 -1.32994 -0.00023 0.00000 0.04409 0.04446 -1.28547 D4 -2.69277 0.00032 0.00000 0.08554 0.08538 -2.60739 D5 -0.01736 0.00018 0.00000 0.06524 0.06535 0.04800 D6 2.24699 0.00027 0.00000 0.02209 0.02217 2.26915 D7 -1.98388 -0.00069 0.00000 0.02555 0.02662 -1.95726 D8 1.57315 -0.00015 0.00000 0.00371 0.00447 1.57762 D9 1.98649 0.00048 0.00000 -0.00358 -0.00440 1.98209 D10 -1.59924 0.00029 0.00000 -0.02194 -0.02253 -1.62178 D11 -0.11436 0.00007 0.00000 0.05849 0.05744 -0.05693 D12 -2.03499 -0.00023 0.00000 -0.06041 -0.05984 -2.09483 D13 0.24917 -0.00009 0.00000 -0.12459 -0.12332 0.12586 D14 -2.23445 -0.00015 0.00000 -0.06305 -0.06319 -2.29764 D15 1.95072 -0.00035 0.00000 -0.07082 -0.07076 1.87996 D16 -0.22537 -0.00003 0.00000 -0.06519 -0.06465 -0.29002 D17 2.24602 -0.00004 0.00000 -0.10556 -0.10273 2.14329 D18 -1.94211 0.00008 0.00000 -0.10461 -0.10438 -2.04649 D19 0.24556 -0.00004 0.00000 -0.11441 -0.11704 0.12852 D20 1.49668 -0.00041 0.00000 -0.00672 -0.00837 1.48832 D21 -1.46351 -0.00008 0.00000 0.01103 0.00989 -1.45362 D22 2.95428 -0.00055 0.00000 0.00965 0.00914 2.96342 D23 -0.00592 -0.00022 0.00000 0.02740 0.02740 0.02148 D24 -0.62799 -0.00019 0.00000 -0.02252 -0.02285 -0.65084 D25 2.69500 0.00014 0.00000 -0.00476 -0.00459 2.69041 D26 -0.11145 0.00001 0.00000 0.05048 0.05238 -0.05907 D27 0.27686 0.00023 0.00000 0.06767 0.06861 0.34547 D28 -1.78704 -0.00033 0.00000 -0.04496 -0.04383 -1.83086 D29 -1.39873 -0.00011 0.00000 -0.02778 -0.02760 -1.42633 D30 1.77324 -0.00071 0.00000 -0.01835 -0.01799 1.75524 D31 2.16155 -0.00049 0.00000 -0.00116 -0.00176 2.15978 D32 1.47788 0.00030 0.00000 0.00776 0.00811 1.48599 D33 -1.49101 0.00072 0.00000 0.00900 0.01001 -1.48100 D34 0.01288 0.00004 0.00000 0.01398 0.01412 0.02699 D35 -2.95601 0.00046 0.00000 0.01523 0.01601 -2.94000 D36 -2.72987 0.00020 0.00000 -0.02099 -0.02138 -2.75125 D37 0.58443 0.00062 0.00000 -0.01975 -0.01949 0.56494 D38 0.00349 0.00004 0.00000 0.01609 0.01572 0.01921 D39 2.96579 -0.00030 0.00000 -0.00139 -0.00223 2.96356 D40 -2.96720 0.00043 0.00000 0.01559 0.01589 -2.95131 D41 -0.00489 0.00010 0.00000 -0.00189 -0.00207 -0.00696 Item Value Threshold Converged? Maximum Force 0.002523 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.243973 0.001800 NO RMS Displacement 0.067587 0.001200 NO Predicted change in Energy=-7.715469D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.782586 -2.375706 0.127783 2 6 0 -3.156392 -2.310526 0.173323 3 1 0 -1.267425 -3.336575 -0.005078 4 1 0 -1.197141 -1.577019 0.598724 5 1 0 -3.761462 -3.228534 0.191544 6 1 0 -3.614481 -1.426800 0.645595 7 6 0 -3.917801 -1.751851 -1.707496 8 6 0 -1.042544 -1.644747 -1.766752 9 1 0 0.039124 -1.572988 -1.592947 10 1 0 -5.003238 -1.733383 -1.528966 11 6 0 -1.815205 -0.504983 -1.848238 12 1 0 -1.339339 0.484978 -1.763597 13 6 0 -3.224136 -0.556658 -1.830353 14 1 0 -3.771952 0.393402 -1.726122 15 1 0 -1.385039 -2.598857 -2.193566 16 1 0 -3.577754 -2.682758 -2.185302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376105 0.000000 3 H 1.098323 2.157035 0.000000 4 H 1.096555 2.134869 1.861600 0.000000 5 H 2.155767 1.099627 2.504107 3.077180 0.000000 6 H 2.127062 1.101752 3.095043 2.422457 1.863870 7 C 2.883849 2.104600 3.526197 3.570884 2.410682 8 C 2.161302 2.945422 2.452825 2.371490 3.706187 9 H 2.631329 3.724915 2.708992 2.516304 4.513279 10 H 3.678314 2.577153 4.341515 4.363243 2.595696 11 C 2.721273 3.024149 3.422750 2.742059 3.919994 12 H 3.457933 3.855929 4.207354 3.138887 4.845557 13 C 3.036659 2.663712 3.858534 3.324194 3.393480 14 H 3.881044 3.361255 4.811172 3.989627 4.098290 15 H 2.365693 2.970353 2.312475 2.979320 3.425293 16 H 2.944023 2.424709 3.243219 3.826327 2.445611 6 7 8 9 10 6 H 0.000000 7 C 2.394723 0.000000 8 C 3.532956 2.877862 0.000000 9 H 4.287338 3.962621 1.097890 0.000000 10 H 2.598337 1.100175 3.968815 5.045317 0.000000 11 C 3.210349 2.448551 1.379386 2.155074 3.431392 12 H 3.825621 3.413945 2.150308 2.482842 4.289561 13 C 2.653269 1.387355 2.438714 3.426099 2.154233 14 H 2.993823 2.150287 3.406666 4.290539 2.465391 15 H 3.795388 2.714511 1.099909 1.855098 3.779167 16 H 3.097217 1.100235 2.771271 3.829397 1.834146 11 12 13 14 15 11 C 0.000000 12 H 1.101651 0.000000 13 C 1.409992 2.154512 0.000000 14 H 2.156587 2.434625 1.101627 0.000000 15 H 2.165319 3.114001 2.772144 3.856096 0.000000 16 H 2.821860 3.901652 2.184339 3.116299 2.194336 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292594 -0.973694 -0.208877 2 6 0 1.548272 0.376201 -0.286838 3 1 0 1.719573 -1.583073 0.598996 4 1 0 1.007766 -1.513715 -1.119746 5 1 0 2.274252 0.849848 0.389763 6 1 0 1.410113 0.870882 -1.261549 7 6 0 -0.051691 1.465397 0.539666 8 6 0 -0.718399 -1.333838 0.496412 9 1 0 -0.845368 -2.411086 0.326771 10 1 0 0.276644 2.507210 0.408490 11 6 0 -1.369667 -0.418051 -0.303520 12 1 0 -2.041813 -0.770500 -1.102040 13 6 0 -1.051697 0.955335 -0.275550 14 1 0 -1.486436 1.599493 -1.056347 15 1 0 -0.346959 -1.058460 1.494410 16 1 0 0.135757 1.081307 1.553498 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2935976 3.8824336 2.4453524 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 142.0035160095 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: "D:\Transition states\Tut part 2\TSpt2am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996337 0.000001 -0.000166 0.085509 Ang= 9.81 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(RAM1) = 0.113057358575 A.U. after 14 cycles NFock= 13 Conv=0.44D-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 0.002484880 -0.001443952 0.002564490 2 6 -0.002039527 -0.000204468 0.005099609 3 1 0.000266785 0.000181379 -0.000847843 4 1 0.003144164 0.000912932 0.000727894 5 1 -0.000542268 0.000642297 -0.003508029 6 1 -0.002680942 -0.001269801 0.000337072 7 6 0.003242816 0.008854774 -0.006269631 8 6 -0.005625227 0.002694008 -0.002691077 9 1 -0.000164440 0.000014469 0.000217547 10 1 0.000263020 0.000952284 0.001651601 11 6 -0.008945070 -0.003892019 -0.000650995 12 1 0.000137837 0.000010956 0.000158878 13 6 0.006222385 -0.007687891 0.000339624 14 1 0.000246479 0.000133460 -0.000096322 15 1 -0.000083256 -0.000163240 -0.000099363 16 1 0.004072364 0.000264811 0.003066546 ------------------------------------------------------------------- Cartesian Forces: Max 0.008945070 RMS 0.003152218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011660595 RMS 0.002250098 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05442 -0.00324 0.00950 0.01689 0.01785 Eigenvalues --- 0.01839 0.01995 0.02129 0.02222 0.02571 Eigenvalues --- 0.02768 0.03185 0.03661 0.04040 0.04499 Eigenvalues --- 0.05467 0.06113 0.07194 0.07436 0.08067 Eigenvalues --- 0.09095 0.09881 0.10925 0.11935 0.12248 Eigenvalues --- 0.13095 0.14719 0.20753 0.24499 0.30102 Eigenvalues --- 0.33263 0.34272 0.34963 0.35134 0.35921 Eigenvalues --- 0.36862 0.37495 0.37834 0.46895 0.72477 Eigenvalues --- 0.75819 0.84075 Eigenvectors required to have negative eigenvalues: D37 A9 D6 D4 D36 1 0.33979 -0.28084 0.27644 0.26569 0.24665 A19 D24 D2 D7 A13 1 0.23680 -0.21730 -0.20978 -0.17622 0.17187 RFO step: Lambda0=5.808763042D-05 Lambda=-3.87349198D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.749 Iteration 1 RMS(Cart)= 0.07125725 RMS(Int)= 0.00525132 Iteration 2 RMS(Cart)= 0.00514130 RMS(Int)= 0.00180616 Iteration 3 RMS(Cart)= 0.00001688 RMS(Int)= 0.00180609 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00180609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60046 0.00291 0.00000 0.02365 0.02477 2.62523 R2 2.07553 0.00007 0.00000 0.00445 0.00445 2.07998 R3 2.07219 -0.00061 0.00000 0.00691 0.00653 2.07872 R4 2.07799 -0.00082 0.00000 0.02499 0.02763 2.10562 R5 2.08201 -0.00036 0.00000 -0.00438 -0.00405 2.07796 R6 4.58204 -0.00011 0.00000 0.03023 0.02704 4.60907 R7 4.48147 0.00279 0.00000 -0.03662 -0.03519 4.44627 R8 4.62154 -0.00084 0.00000 0.14918 0.14985 4.77139 R9 4.52537 0.00193 0.00000 0.00974 0.00956 4.53493 R10 2.07903 0.00002 0.00000 -0.00505 -0.00505 2.07398 R11 2.62172 -0.00983 0.00000 -0.01725 -0.01731 2.60441 R12 2.07914 0.00029 0.00000 -0.00578 -0.00447 2.07467 R13 2.07471 -0.00013 0.00000 0.00095 0.00095 2.07567 R14 2.60666 -0.00408 0.00000 -0.00055 -0.00149 2.60517 R15 2.07853 0.00021 0.00000 0.00035 0.00035 2.07888 R16 2.08182 0.00008 0.00000 0.00061 0.00061 2.08243 R17 2.66450 -0.01166 0.00000 -0.03578 -0.03676 2.62774 R18 2.08177 -0.00002 0.00000 0.00005 0.00005 2.08182 A1 2.11029 -0.00054 0.00000 -0.02839 -0.02915 2.08114 A2 2.07635 0.00283 0.00000 0.06880 0.06880 2.14515 A3 2.02499 -0.00132 0.00000 -0.02911 -0.02861 1.99638 A4 2.10637 -0.00024 0.00000 0.00115 0.00089 2.10726 A5 2.05699 0.00221 0.00000 0.03249 0.03325 2.09025 A6 1.70523 -0.00268 0.00000 -0.11263 -0.11152 1.59370 A7 2.01944 -0.00063 0.00000 -0.01175 -0.01302 2.00642 A8 2.05766 -0.00016 0.00000 0.01539 0.01202 2.06968 A9 1.14353 -0.00315 0.00000 -0.01907 -0.02174 1.12179 A10 1.07309 0.00059 0.00000 -0.00825 -0.01253 1.06056 A11 1.53402 -0.00172 0.00000 0.02455 0.02378 1.55780 A12 1.47741 0.00376 0.00000 -0.03106 -0.03140 1.44601 A13 2.09720 -0.00190 0.00000 0.03074 0.02489 2.12209 A14 2.08656 0.00017 0.00000 0.02933 0.02911 2.11567 A15 1.97100 0.00244 0.00000 0.06295 0.06137 2.03237 A16 2.13639 -0.00273 0.00000 -0.09670 -0.09405 2.04234 A17 1.47510 -0.00306 0.00000 -0.06891 -0.06852 1.40658 A18 1.56961 0.00303 0.00000 0.06949 0.07088 1.64049 A19 1.97310 0.00055 0.00000 0.01906 0.01690 1.99000 A20 2.10275 -0.00014 0.00000 -0.01015 -0.00898 2.09377 A21 2.00966 0.00020 0.00000 0.00214 0.00224 2.01190 A22 2.11696 -0.00035 0.00000 -0.00186 -0.00383 2.11313 A23 2.08980 0.00001 0.00000 0.00090 0.00201 2.09181 A24 2.12786 -0.00054 0.00000 -0.02146 -0.02359 2.10427 A25 2.05284 0.00071 0.00000 0.02066 0.02159 2.07443 A26 2.13212 -0.00139 0.00000 -0.05306 -0.05442 2.07770 A27 2.07825 0.00105 0.00000 0.03385 0.03452 2.11277 A28 2.05612 0.00061 0.00000 0.02041 0.02091 2.07703 A29 1.04879 0.00148 0.00000 -0.01719 -0.02020 1.02859 A30 1.31144 0.00098 0.00000 -0.08201 -0.08713 1.22430 D1 0.12117 -0.00088 0.00000 0.07570 0.07441 0.19558 D2 2.77656 0.00199 0.00000 0.12224 0.12254 2.89910 D3 -1.28547 0.00099 0.00000 0.07394 0.07187 -1.21360 D4 -2.60739 -0.00328 0.00000 0.05094 0.04894 -2.55845 D5 0.04800 -0.00040 0.00000 0.09749 0.09707 0.14507 D6 2.26915 -0.00141 0.00000 0.04919 0.04640 2.31555 D7 -1.95726 0.00256 0.00000 0.00913 0.00643 -1.95084 D8 1.57762 0.00016 0.00000 -0.01315 -0.01638 1.56125 D9 1.98209 -0.00206 0.00000 -0.02763 -0.02902 1.95307 D10 -1.62178 0.00073 0.00000 0.01941 0.01937 -1.60240 D11 -0.05693 -0.00001 0.00000 0.09125 0.09057 0.03365 D12 -2.09483 -0.00066 0.00000 -0.16483 -0.16714 -2.26197 D13 0.12586 -0.00001 0.00000 -0.20130 -0.20084 -0.07498 D14 -2.29764 0.00044 0.00000 -0.09090 -0.09196 -2.38960 D15 1.87996 0.00074 0.00000 -0.07689 -0.07608 1.80388 D16 -0.29002 -0.00059 0.00000 -0.11606 -0.11732 -0.40735 D17 2.14329 0.00122 0.00000 -0.10755 -0.10876 2.03453 D18 -2.04649 0.00126 0.00000 -0.07813 -0.07977 -2.12627 D19 0.12852 -0.00013 0.00000 -0.20446 -0.20564 -0.07712 D20 1.48832 0.00175 0.00000 0.02314 0.02251 1.51083 D21 -1.45362 0.00001 0.00000 0.01339 0.01414 -1.43948 D22 2.96342 0.00191 0.00000 0.02927 0.02674 2.99016 D23 0.02148 0.00017 0.00000 0.01953 0.01837 0.03985 D24 -0.65084 0.00226 0.00000 0.03561 0.03392 -0.61692 D25 2.69041 0.00053 0.00000 0.02587 0.02555 2.71596 D26 -0.05907 0.00010 0.00000 0.09376 0.09446 0.03539 D27 0.34547 0.00009 0.00000 0.14604 0.14250 0.48797 D28 -1.83086 0.00169 0.00000 0.00264 0.00248 -1.82839 D29 -1.42633 0.00167 0.00000 0.05492 0.05052 -1.37581 D30 1.75524 0.00180 0.00000 0.00150 0.00104 1.75628 D31 2.15978 0.00179 0.00000 0.05378 0.04908 2.20886 D32 1.48599 -0.00228 0.00000 -0.05238 -0.05189 1.43410 D33 -1.48100 -0.00350 0.00000 -0.05515 -0.05416 -1.53516 D34 0.02699 -0.00053 0.00000 -0.01414 -0.01422 0.01277 D35 -2.94000 -0.00175 0.00000 -0.01690 -0.01649 -2.95649 D36 -2.75125 0.00035 0.00000 0.01757 0.01799 -2.73326 D37 0.56494 -0.00087 0.00000 0.01481 0.01572 0.58066 D38 0.01921 -0.00083 0.00000 0.00301 0.00366 0.02288 D39 2.96356 0.00093 0.00000 0.01424 0.01358 2.97714 D40 -2.95131 -0.00197 0.00000 0.00208 0.00323 -2.94808 D41 -0.00696 -0.00020 0.00000 0.01332 0.01315 0.00619 Item Value Threshold Converged? Maximum Force 0.011661 0.000450 NO RMS Force 0.002250 0.000300 NO Maximum Displacement 0.378515 0.001800 NO RMS Displacement 0.073749 0.001200 NO Predicted change in Energy=-2.324346D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.776119 -2.377249 0.128139 2 6 0 -3.157852 -2.254322 0.203040 3 1 0 -1.334865 -3.362369 -0.087098 4 1 0 -1.086089 -1.664636 0.603605 5 1 0 -3.809141 -3.157880 0.233875 6 1 0 -3.602418 -1.346878 0.636688 7 6 0 -3.864488 -1.773958 -1.710199 8 6 0 -1.106613 -1.651498 -1.749136 9 1 0 -0.023070 -1.593570 -1.578693 10 1 0 -4.949161 -1.849267 -1.560786 11 6 0 -1.853330 -0.495622 -1.832174 12 1 0 -1.358772 0.484750 -1.739277 13 6 0 -3.242814 -0.549501 -1.827044 14 1 0 -3.813432 0.388475 -1.736311 15 1 0 -1.461752 -2.590453 -2.199078 16 1 0 -3.377453 -2.629026 -2.196996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389211 0.000000 3 H 1.100678 2.152958 0.000000 4 H 1.100012 2.190978 1.849663 0.000000 5 H 2.180308 1.114246 2.503374 3.127537 0.000000 6 H 2.157697 1.099611 3.118953 2.536529 1.866741 7 C 2.846881 2.095368 3.399485 3.617339 2.386991 8 C 2.121112 2.895163 2.396153 2.352867 3.674939 9 H 2.569165 3.665790 2.659757 2.428473 4.479598 10 H 3.633102 2.546358 4.186212 4.431930 2.496583 11 C 2.718328 2.989465 3.395929 2.808607 3.896328 12 H 3.442740 3.809436 4.186955 3.191131 4.813148 13 C 3.051982 2.652333 3.818364 3.435556 3.372203 14 H 3.908458 3.342939 4.788739 4.138704 4.056881 15 H 2.358012 2.959714 2.252202 2.975448 3.428041 16 H 2.834416 2.439015 3.026817 3.744831 2.524910 6 7 8 9 10 6 H 0.000000 7 C 2.399782 0.000000 8 C 3.466120 2.760867 0.000000 9 H 4.216693 3.847899 1.098395 0.000000 10 H 2.625834 1.097502 3.852241 4.932755 0.000000 11 C 3.143123 2.386164 1.378597 2.149324 3.389716 12 H 3.746201 3.373607 2.151101 2.475743 4.286069 13 C 2.614402 1.378196 2.404957 3.393893 2.161459 14 H 2.947388 2.163193 3.389472 4.280209 2.515587 15 H 3.764372 2.584339 1.100095 1.857003 3.621988 16 H 3.118377 1.097869 2.512539 3.564597 1.866294 11 12 13 14 15 11 C 0.000000 12 H 1.101974 0.000000 13 C 1.390538 2.151045 0.000000 14 H 2.152397 2.456549 1.101651 0.000000 15 H 2.162469 3.111092 2.734241 3.823422 0.000000 16 H 2.647161 3.739008 2.116463 3.083443 1.916090 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479373 -0.670222 -0.193317 2 6 0 1.409469 0.710842 -0.326295 3 1 0 1.978035 -1.100913 0.688348 4 1 0 1.393138 -1.357980 -1.047470 5 1 0 2.003991 1.377884 0.339395 6 1 0 1.126331 1.152531 -1.292675 7 6 0 -0.371562 1.353109 0.571471 8 6 0 -0.390005 -1.406398 0.486819 9 1 0 -0.263650 -2.485323 0.324256 10 1 0 -0.245396 2.442798 0.537239 11 6 0 -1.235691 -0.682005 -0.325953 12 1 0 -1.792510 -1.190086 -1.129790 13 6 0 -1.242453 0.707747 -0.279695 14 1 0 -1.808334 1.264887 -1.043245 15 1 0 -0.124939 -1.048782 1.492830 16 1 0 -0.161454 0.866540 1.532939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4471252 3.8938421 2.5192850 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 142.7624702672 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: "D:\Transition states\Tut part 2\TSpt2am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993720 -0.003180 0.001446 -0.111843 Ang= -12.85 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(RAM1) = 0.114695962681 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 -0.001849767 -0.001416706 -0.005566963 2 6 -0.000584897 -0.004899606 -0.004291480 3 1 -0.000357277 -0.001401780 0.003366201 4 1 -0.004236823 0.000786769 0.001629699 5 1 0.006762131 0.007064053 -0.001748459 6 1 0.000261426 -0.001174326 0.003196364 7 6 -0.007175279 -0.005047434 0.001787118 8 6 0.005946885 -0.004658711 0.003717000 9 1 0.000556919 -0.000478306 -0.000829107 10 1 -0.000076344 -0.000188050 -0.000057241 11 6 0.005111710 0.008962691 -0.001621604 12 1 0.000100102 0.000001056 -0.000512846 13 6 -0.002523952 0.011796209 0.000687623 14 1 -0.000322571 -0.000735238 -0.000433117 15 1 0.002897320 -0.000730287 -0.001722340 16 1 -0.004509584 -0.007880338 0.002399151 ------------------------------------------------------------------- Cartesian Forces: Max 0.011796209 RMS 0.003907173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014470886 RMS 0.003096159 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05454 -0.00279 0.00949 0.01691 0.01769 Eigenvalues --- 0.01821 0.02009 0.02132 0.02217 0.02567 Eigenvalues --- 0.02747 0.03219 0.03667 0.04129 0.04506 Eigenvalues --- 0.05675 0.06058 0.07303 0.07833 0.08297 Eigenvalues --- 0.09120 0.10039 0.11094 0.11930 0.12237 Eigenvalues --- 0.13725 0.14790 0.20719 0.24165 0.30250 Eigenvalues --- 0.33231 0.34173 0.35014 0.35124 0.35909 Eigenvalues --- 0.36842 0.37495 0.37840 0.47165 0.72950 Eigenvalues --- 0.75886 0.84742 Eigenvectors required to have negative eigenvalues: D37 D6 D4 A9 D36 1 0.33962 0.28311 0.27982 -0.26639 0.24933 A19 D24 D2 D7 A13 1 0.22976 -0.21105 -0.20182 -0.18311 0.18217 RFO step: Lambda0=4.357153028D-05 Lambda=-4.83062865D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.746 Iteration 1 RMS(Cart)= 0.06899181 RMS(Int)= 0.00424172 Iteration 2 RMS(Cart)= 0.00469592 RMS(Int)= 0.00158245 Iteration 3 RMS(Cart)= 0.00000673 RMS(Int)= 0.00158243 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00158243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62523 -0.00240 0.00000 -0.00571 -0.00510 2.62013 R2 2.07998 0.00045 0.00000 -0.00061 -0.00061 2.07937 R3 2.07872 0.00245 0.00000 0.00036 0.00009 2.07881 R4 2.10562 -0.00730 0.00000 -0.01722 -0.01529 2.09033 R5 2.07796 0.00128 0.00000 -0.00084 -0.00064 2.07732 R6 4.60907 0.00011 0.00000 -0.05851 -0.06067 4.54840 R7 4.44627 -0.00036 0.00000 0.05925 0.06038 4.50666 R8 4.77139 -0.00321 0.00000 -0.20731 -0.20720 4.56419 R9 4.53493 -0.00043 0.00000 -0.00163 -0.00142 4.53352 R10 2.07398 0.00008 0.00000 0.00201 0.00201 2.07599 R11 2.60441 0.01447 0.00000 0.00401 0.00374 2.60815 R12 2.07467 0.00443 0.00000 0.00259 0.00303 2.07770 R13 2.07567 0.00040 0.00000 0.00029 0.00029 2.07595 R14 2.60517 0.00949 0.00000 0.00489 0.00456 2.60973 R15 2.07888 0.00039 0.00000 0.00090 0.00090 2.07978 R16 2.08243 0.00000 0.00000 -0.00011 -0.00011 2.08232 R17 2.62774 0.01065 0.00000 0.00504 0.00445 2.63219 R18 2.08182 -0.00049 0.00000 0.00031 0.00031 2.08213 A1 2.08114 0.00166 0.00000 0.00775 0.00714 2.08827 A2 2.14515 -0.00546 0.00000 -0.02796 -0.02689 2.11825 A3 1.99638 0.00263 0.00000 0.00994 0.00947 2.00586 A4 2.10726 0.00030 0.00000 -0.01057 -0.00990 2.09736 A5 2.09025 -0.00210 0.00000 0.00247 0.00384 2.09409 A6 1.59370 0.00274 0.00000 0.07811 0.07701 1.67071 A7 2.00642 0.00068 0.00000 0.00151 0.00003 2.00644 A8 2.06968 0.00060 0.00000 -0.00031 -0.00379 2.06588 A9 1.12179 0.00514 0.00000 -0.02240 -0.02567 1.09613 A10 1.06056 0.00017 0.00000 0.01464 0.01057 1.07113 A11 1.55780 0.00129 0.00000 -0.05347 -0.05361 1.50419 A12 1.44601 -0.00222 0.00000 0.07916 0.07910 1.52511 A13 2.12209 -0.00076 0.00000 -0.04198 -0.04645 2.07564 A14 2.11567 -0.00074 0.00000 -0.01545 -0.01487 2.10080 A15 2.03237 -0.00214 0.00000 -0.01622 -0.01796 2.01441 A16 2.04234 0.00358 0.00000 0.03800 0.03945 2.08179 A17 1.40658 0.00435 0.00000 0.04365 0.04472 1.45130 A18 1.64049 -0.00250 0.00000 -0.04668 -0.04695 1.59354 A19 1.99000 -0.00117 0.00000 0.01579 0.01472 2.00472 A20 2.09377 -0.00015 0.00000 0.00027 0.00106 2.09482 A21 2.01190 -0.00181 0.00000 -0.00316 -0.00351 2.00839 A22 2.11313 0.00174 0.00000 0.00019 -0.00020 2.11293 A23 2.09181 -0.00038 0.00000 -0.00236 -0.00132 2.09049 A24 2.10427 0.00131 0.00000 0.00562 0.00354 2.10781 A25 2.07443 -0.00122 0.00000 -0.00332 -0.00245 2.07198 A26 2.07770 0.00299 0.00000 0.02040 0.01831 2.09601 A27 2.11277 -0.00230 0.00000 -0.01356 -0.01251 2.10025 A28 2.07703 -0.00110 0.00000 -0.00540 -0.00466 2.07237 A29 1.02859 0.00008 0.00000 0.03938 0.03617 1.06476 A30 1.22430 0.00017 0.00000 0.09980 0.09658 1.32088 D1 0.19558 -0.00063 0.00000 -0.10852 -0.10927 0.08631 D2 2.89910 -0.00339 0.00000 -0.12535 -0.12470 2.77440 D3 -1.21360 -0.00159 0.00000 -0.06936 -0.06948 -1.28307 D4 -2.55845 0.00234 0.00000 -0.07937 -0.08146 -2.63991 D5 0.14507 -0.00042 0.00000 -0.09620 -0.09689 0.04817 D6 2.31555 0.00138 0.00000 -0.04022 -0.04167 2.27389 D7 -1.95084 -0.00109 0.00000 -0.02059 -0.01981 -1.97064 D8 1.56125 0.00184 0.00000 0.00721 0.00678 1.56802 D9 1.95307 0.00199 0.00000 0.02455 0.02139 1.97446 D10 -1.60240 -0.00065 0.00000 0.00569 0.00426 -1.59815 D11 0.03365 -0.00067 0.00000 -0.08615 -0.08823 -0.05459 D12 -2.26197 0.00207 0.00000 0.13727 0.13593 -2.12604 D13 -0.07498 0.00165 0.00000 0.19356 0.19474 0.11975 D14 -2.38960 -0.00050 0.00000 0.09909 0.09793 -2.29167 D15 1.80388 -0.00066 0.00000 0.09239 0.09166 1.89554 D16 -0.40735 -0.00070 0.00000 0.11391 0.11416 -0.29319 D17 2.03453 -0.00022 0.00000 0.12814 0.12857 2.16309 D18 -2.12627 -0.00096 0.00000 0.11349 0.11243 -2.01384 D19 -0.07712 0.00175 0.00000 0.20083 0.19749 0.12037 D20 1.51083 -0.00347 0.00000 -0.00326 -0.00456 1.50626 D21 -1.43948 -0.00093 0.00000 -0.01144 -0.01116 -1.45063 D22 2.99016 -0.00319 0.00000 -0.01464 -0.01729 2.97286 D23 0.03985 -0.00065 0.00000 -0.02282 -0.02389 0.01597 D24 -0.61692 -0.00205 0.00000 -0.00342 -0.00557 -0.62249 D25 2.71596 0.00049 0.00000 -0.01160 -0.01216 2.70380 D26 0.03539 -0.00078 0.00000 -0.09214 -0.09045 -0.05506 D27 0.48797 -0.00259 0.00000 -0.12484 -0.12607 0.36190 D28 -1.82839 -0.00032 0.00000 0.02353 0.02316 -1.80522 D29 -1.37581 -0.00212 0.00000 -0.00917 -0.01245 -1.38826 D30 1.75628 -0.00168 0.00000 0.01354 0.01214 1.76843 D31 2.20886 -0.00349 0.00000 -0.01916 -0.02347 2.18539 D32 1.43410 0.00391 0.00000 0.02309 0.02401 1.45811 D33 -1.53516 0.00601 0.00000 0.02385 0.02583 -1.50934 D34 0.01277 0.00032 0.00000 -0.00057 -0.00055 0.01222 D35 -2.95649 0.00242 0.00000 0.00019 0.00126 -2.95523 D36 -2.73326 0.00136 0.00000 0.00805 0.00794 -2.72532 D37 0.58066 0.00346 0.00000 0.00881 0.00976 0.59042 D38 0.02288 0.00160 0.00000 -0.01749 -0.01729 0.00559 D39 2.97714 -0.00103 0.00000 -0.01046 -0.01172 2.96542 D40 -2.94808 0.00360 0.00000 -0.01682 -0.01559 -2.96367 D41 0.00619 0.00097 0.00000 -0.00979 -0.01003 -0.00385 Item Value Threshold Converged? Maximum Force 0.014471 0.000450 NO RMS Force 0.003096 0.000300 NO Maximum Displacement 0.234443 0.001800 NO RMS Displacement 0.068024 0.001200 NO Predicted change in Energy=-3.031001D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.768847 -2.344729 0.142822 2 6 0 -3.154302 -2.311417 0.185544 3 1 0 -1.252048 -3.303047 -0.016313 4 1 0 -1.162127 -1.565711 0.627745 5 1 0 -3.734598 -3.252143 0.142314 6 1 0 -3.668837 -1.470940 0.672626 7 6 0 -3.890486 -1.734094 -1.701607 8 6 0 -1.100286 -1.670461 -1.753972 9 1 0 -0.013988 -1.625728 -1.596607 10 1 0 -4.974536 -1.752036 -1.524534 11 6 0 -1.832393 -0.503906 -1.855729 12 1 0 -1.321551 0.470235 -1.790110 13 6 0 -3.224817 -0.532247 -1.833272 14 1 0 -3.772742 0.419756 -1.746894 15 1 0 -1.470618 -2.612760 -2.185463 16 1 0 -3.475196 -2.633777 -2.177996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386513 0.000000 3 H 1.100354 2.154680 0.000000 4 H 1.100059 2.172644 1.855056 0.000000 5 H 2.165080 1.106154 2.488133 3.114049 0.000000 6 H 2.157350 1.099271 3.110003 2.508902 1.859634 7 C 2.876829 2.106326 3.501883 3.591403 2.393495 8 C 2.121188 2.896813 2.389105 2.384821 3.610708 9 H 2.573345 3.675296 2.616012 2.503910 4.417239 10 H 3.661667 2.559400 4.305494 4.381950 2.562450 11 C 2.717881 3.030072 3.399329 2.782864 3.894016 12 H 3.443882 3.872954 4.169993 3.164887 4.838714 13 C 3.051210 2.691846 3.856227 3.373328 3.400095 14 H 3.902435 3.402365 4.817475 4.049235 4.129576 15 H 2.362560 2.923572 2.286805 3.017551 3.309526 16 H 2.895060 2.406909 3.172252 3.789886 2.415264 6 7 8 9 10 6 H 0.000000 7 C 2.399033 0.000000 8 C 3.539158 2.791416 0.000000 9 H 4.304799 3.879433 1.098548 0.000000 10 H 2.571260 1.098564 3.881895 4.962679 0.000000 11 C 3.271125 2.402678 1.381010 2.152261 3.397143 12 H 3.917011 3.386196 2.152404 2.477948 4.284078 13 C 2.712530 1.380176 2.411525 3.400167 2.155162 14 H 3.072394 2.157541 3.392799 4.281919 2.492074 15 H 3.782141 2.619529 1.100571 1.855466 3.668122 16 H 3.084757 1.099473 2.597686 3.651594 1.858090 11 12 13 14 15 11 C 0.000000 12 H 1.101915 0.000000 13 C 1.392893 2.151570 0.000000 14 H 2.151732 2.452092 1.101814 0.000000 15 H 2.164919 3.111814 2.744046 3.832529 0.000000 16 H 2.709060 3.797833 2.144284 3.098136 2.004703 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.461260 -0.696063 -0.232473 2 6 0 1.446123 0.689634 -0.277566 3 1 0 1.981754 -1.208245 0.590652 4 1 0 1.324540 -1.300079 -1.141650 5 1 0 2.022183 1.276254 0.462441 6 1 0 1.250048 1.206235 -1.227868 7 6 0 -0.367621 1.387994 0.534367 8 6 0 -0.397837 -1.403100 0.504611 9 1 0 -0.288964 -2.486765 0.360996 10 1 0 -0.242391 2.475104 0.437657 11 6 0 -1.255686 -0.681843 -0.302278 12 1 0 -1.838162 -1.198883 -1.081770 13 6 0 -1.245620 0.710937 -0.287580 14 1 0 -1.817283 1.253004 -1.057877 15 1 0 -0.109100 -1.033239 1.500147 16 1 0 -0.126343 0.971262 1.522780 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4188192 3.8628562 2.4801470 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 142.4291207052 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: "D:\Transition states\Tut part 2\TSpt2am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.002321 -0.000610 0.006425 Ang= 0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112288590112 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 1.0052 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 -0.000800509 -0.000265930 -0.003540006 2 6 0.000092741 -0.001785460 -0.002540108 3 1 -0.000149881 -0.000634450 0.001708885 4 1 -0.002183671 0.000001135 0.000545011 5 1 0.002631915 0.003238192 -0.000870764 6 1 0.000213679 -0.000184144 0.001284689 7 6 -0.004343127 -0.003071057 0.000960219 8 6 0.002500229 -0.002262201 0.002264524 9 1 0.000229869 -0.000222896 -0.000393561 10 1 0.000029076 -0.000267064 0.000203149 11 6 0.003561633 0.003859697 -0.000699769 12 1 0.000047386 -0.000067198 -0.000172409 13 6 -0.001299952 0.005862927 0.000660029 14 1 -0.000176539 -0.000393309 -0.000219573 15 1 0.001420984 -0.000317335 -0.000898845 16 1 -0.001773835 -0.003490907 0.001708530 ------------------------------------------------------------------- Cartesian Forces: Max 0.005862927 RMS 0.001954212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007196193 RMS 0.001500816 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05624 0.00368 0.00916 0.01322 0.01691 Eigenvalues --- 0.01814 0.02006 0.02130 0.02208 0.02575 Eigenvalues --- 0.02720 0.03204 0.03651 0.04131 0.04495 Eigenvalues --- 0.05778 0.06146 0.07345 0.07968 0.08460 Eigenvalues --- 0.09117 0.09987 0.11216 0.11944 0.12238 Eigenvalues --- 0.14387 0.15074 0.20806 0.24637 0.30211 Eigenvalues --- 0.33279 0.34320 0.35091 0.35134 0.35919 Eigenvalues --- 0.36878 0.37511 0.37859 0.47584 0.73343 Eigenvalues --- 0.75980 0.85408 Eigenvectors required to have negative eigenvalues: D37 D6 A9 D4 D36 1 -0.34416 -0.28584 0.27787 -0.26797 -0.25140 A19 D2 D24 D7 A29 1 -0.23739 0.20490 0.20001 0.18566 0.16740 RFO step: Lambda0=2.917323545D-05 Lambda=-1.04071955D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02688168 RMS(Int)= 0.00070429 Iteration 2 RMS(Cart)= 0.00070589 RMS(Int)= 0.00032046 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00032046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62013 -0.00116 0.00000 -0.00697 -0.00683 2.61330 R2 2.07937 0.00024 0.00000 -0.00061 -0.00061 2.07876 R3 2.07881 0.00089 0.00000 -0.00161 -0.00166 2.07716 R4 2.09033 -0.00302 0.00000 -0.00943 -0.00916 2.08117 R5 2.07732 0.00080 0.00000 0.00178 0.00171 2.07903 R6 4.54840 -0.00041 0.00000 -0.05277 -0.05316 4.49524 R7 4.50666 -0.00074 0.00000 0.02153 0.02178 4.52843 R8 4.56419 -0.00174 0.00000 -0.12906 -0.12906 4.43513 R9 4.53352 -0.00059 0.00000 0.00667 0.00675 4.54027 R10 2.07599 0.00001 0.00000 0.00000 0.00000 2.07599 R11 2.60815 0.00720 0.00000 0.00421 0.00412 2.61228 R12 2.07770 0.00201 0.00000 0.00368 0.00385 2.08155 R13 2.07595 0.00016 0.00000 0.00056 0.00056 2.07652 R14 2.60973 0.00407 0.00000 0.00009 0.00003 2.60976 R15 2.07978 0.00015 0.00000 0.00011 0.00011 2.07989 R16 2.08232 -0.00005 0.00000 -0.00027 -0.00027 2.08205 R17 2.63219 0.00582 0.00000 0.01142 0.01128 2.64346 R18 2.08213 -0.00027 0.00000 -0.00059 -0.00059 2.08154 A1 2.08827 0.00070 0.00000 0.00714 0.00695 2.09522 A2 2.11825 -0.00270 0.00000 -0.02171 -0.02167 2.09658 A3 2.00586 0.00125 0.00000 0.00590 0.00583 2.01169 A4 2.09736 0.00010 0.00000 0.00133 0.00139 2.09875 A5 2.09409 -0.00092 0.00000 -0.00352 -0.00315 2.09094 A6 1.67071 0.00127 0.00000 0.03208 0.03212 1.70283 A7 2.00644 0.00026 0.00000 0.00352 0.00318 2.00963 A8 2.06588 0.00038 0.00000 -0.00080 -0.00152 2.06436 A9 1.09613 0.00221 0.00000 -0.00597 -0.00647 1.08966 A10 1.07113 -0.00013 0.00000 0.00481 0.00411 1.07524 A11 1.50419 0.00054 0.00000 -0.01799 -0.01838 1.48581 A12 1.52511 -0.00148 0.00000 0.02260 0.02277 1.54788 A13 2.07564 -0.00012 0.00000 -0.04171 -0.04208 2.03356 A14 2.10080 -0.00019 0.00000 -0.00161 -0.00175 2.09905 A15 2.01441 -0.00101 0.00000 -0.01012 -0.01084 2.00356 A16 2.08179 0.00163 0.00000 0.02665 0.02685 2.10865 A17 1.45130 0.00210 0.00000 0.02289 0.02295 1.47426 A18 1.59354 -0.00148 0.00000 -0.02337 -0.02310 1.57043 A19 2.00472 -0.00031 0.00000 0.00076 0.00050 2.00522 A20 2.09482 -0.00009 0.00000 -0.00015 0.00001 2.09484 A21 2.00839 -0.00087 0.00000 -0.00451 -0.00453 2.00386 A22 2.11293 0.00086 0.00000 0.00528 0.00512 2.11805 A23 2.09049 -0.00019 0.00000 -0.00113 -0.00093 2.08956 A24 2.10781 0.00058 0.00000 0.00699 0.00662 2.11443 A25 2.07198 -0.00053 0.00000 -0.00615 -0.00600 2.06598 A26 2.09601 0.00127 0.00000 0.01434 0.01392 2.10994 A27 2.10025 -0.00106 0.00000 -0.00877 -0.00858 2.09168 A28 2.07237 -0.00039 0.00000 -0.00473 -0.00456 2.06781 A29 1.06476 -0.00019 0.00000 0.03031 0.02970 1.09446 A30 1.32088 -0.00026 0.00000 0.05402 0.05363 1.37452 D1 0.08631 -0.00047 0.00000 -0.05779 -0.05792 0.02839 D2 2.77440 -0.00179 0.00000 -0.05358 -0.05353 2.72087 D3 -1.28307 -0.00081 0.00000 -0.03080 -0.03097 -1.31404 D4 -2.63991 0.00131 0.00000 -0.03504 -0.03537 -2.67528 D5 0.04817 -0.00002 0.00000 -0.03082 -0.03099 0.01719 D6 2.27389 0.00096 0.00000 -0.00805 -0.00842 2.26547 D7 -1.97064 -0.00113 0.00000 -0.01086 -0.01095 -1.98159 D8 1.56802 0.00064 0.00000 0.01022 0.00992 1.57794 D9 1.97446 0.00105 0.00000 0.00721 0.00668 1.98114 D10 -1.59815 -0.00023 0.00000 0.01079 0.01051 -1.58764 D11 -0.05459 -0.00032 0.00000 -0.03564 -0.03618 -0.09076 D12 -2.12604 0.00056 0.00000 0.05689 0.05673 -2.06931 D13 0.11975 0.00058 0.00000 0.07674 0.07722 0.19698 D14 -2.29167 -0.00033 0.00000 0.03338 0.03319 -2.25848 D15 1.89554 -0.00033 0.00000 0.03158 0.03158 1.92712 D16 -0.29319 -0.00036 0.00000 0.03886 0.03880 -0.25439 D17 2.16309 -0.00032 0.00000 0.04360 0.04370 2.20679 D18 -2.01384 -0.00041 0.00000 0.04128 0.04103 -1.97281 D19 0.12037 0.00056 0.00000 0.07453 0.07348 0.19385 D20 1.50626 -0.00143 0.00000 -0.01211 -0.01227 1.49400 D21 -1.45063 -0.00025 0.00000 -0.01691 -0.01679 -1.46742 D22 2.97286 -0.00166 0.00000 -0.01946 -0.01998 2.95288 D23 0.01597 -0.00048 0.00000 -0.02426 -0.02450 -0.00853 D24 -0.62249 -0.00083 0.00000 0.01510 0.01482 -0.60767 D25 2.70380 0.00035 0.00000 0.01029 0.01030 2.71410 D26 -0.05506 -0.00028 0.00000 -0.03387 -0.03325 -0.08831 D27 0.36190 -0.00093 0.00000 -0.04821 -0.04796 0.31395 D28 -1.80522 -0.00025 0.00000 0.02009 0.01979 -1.78543 D29 -1.38826 -0.00089 0.00000 0.00574 0.00509 -1.38317 D30 1.76843 -0.00120 0.00000 -0.01437 -0.01484 1.75358 D31 2.18539 -0.00185 0.00000 -0.02871 -0.02955 2.15584 D32 1.45811 0.00177 0.00000 0.01149 0.01168 1.46979 D33 -1.50934 0.00273 0.00000 0.01403 0.01434 -1.49500 D34 0.01222 0.00019 0.00000 -0.00143 -0.00145 0.01077 D35 -2.95523 0.00116 0.00000 0.00111 0.00121 -2.95402 D36 -2.72532 0.00067 0.00000 -0.00219 -0.00216 -2.72747 D37 0.59042 0.00163 0.00000 0.00034 0.00050 0.59092 D38 0.00559 0.00084 0.00000 0.00069 0.00082 0.00641 D39 2.96542 -0.00040 0.00000 0.00494 0.00482 2.97024 D40 -2.96367 0.00176 0.00000 0.00272 0.00297 -2.96070 D41 -0.00385 0.00052 0.00000 0.00698 0.00697 0.00312 Item Value Threshold Converged? Maximum Force 0.007196 0.000450 NO RMS Force 0.001501 0.000300 NO Maximum Displacement 0.097385 0.001800 NO RMS Displacement 0.026690 0.001200 NO Predicted change in Energy=-5.426600D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.769329 -2.337215 0.140433 2 6 0 -3.151752 -2.332122 0.176394 3 1 0 -1.225207 -3.284388 0.010580 4 1 0 -1.201758 -1.533591 0.630591 5 1 0 -3.712157 -3.277280 0.102240 6 1 0 -3.682532 -1.512508 0.683241 7 6 0 -3.909164 -1.719254 -1.699700 8 6 0 -1.087240 -1.673919 -1.758898 9 1 0 -0.000452 -1.627566 -1.603315 10 1 0 -4.990032 -1.713349 -1.503399 11 6 0 -1.820900 -0.508438 -1.862003 12 1 0 -1.310462 0.465848 -1.797805 13 6 0 -3.219378 -0.529146 -1.836627 14 1 0 -3.757454 0.428644 -1.756511 15 1 0 -1.452824 -2.620404 -2.185401 16 1 0 -3.526730 -2.648317 -2.151264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382900 0.000000 3 H 1.100031 2.155431 0.000000 4 H 1.099183 2.155556 1.857487 0.000000 5 H 2.158648 1.101306 2.488648 3.101888 0.000000 6 H 2.152935 1.100177 3.103301 2.481422 1.858187 7 C 2.889093 2.114003 3.546594 3.576979 2.390239 8 C 2.124304 2.905305 2.396601 2.396344 3.595106 9 H 2.583251 3.687066 2.617202 2.538170 4.405363 10 H 3.669375 2.565902 4.351345 4.351694 2.580100 11 C 2.712349 3.041718 3.401076 2.765375 3.886076 12 H 3.438675 3.887987 4.164348 3.147487 4.836250 13 C 3.046395 2.703248 3.870433 3.341686 3.399158 14 H 3.898848 3.424153 4.829233 4.010013 4.146189 15 H 2.364292 2.923617 2.305432 3.028863 3.281672 16 H 2.904672 2.378777 3.221050 3.792997 2.346968 6 7 8 9 10 6 H 0.000000 7 C 2.402606 0.000000 8 C 3.567301 2.822910 0.000000 9 H 4.335815 3.910975 1.098846 0.000000 10 H 2.555638 1.098564 3.911345 4.991317 0.000000 11 C 3.309394 2.419352 1.381027 2.152533 3.409370 12 H 3.961842 3.396697 2.151731 2.477162 4.286585 13 C 2.744311 1.382357 2.421273 3.409171 2.156060 14 H 3.118665 2.153999 3.398650 4.285619 2.484241 15 H 3.798439 2.661124 1.100632 1.853089 3.714796 16 H 3.057574 1.101510 2.656034 3.711714 1.853415 11 12 13 14 15 11 C 0.000000 12 H 1.101772 0.000000 13 C 1.398861 2.153017 0.000000 14 H 2.153947 2.447623 1.101502 0.000000 15 H 2.168057 3.113752 2.759659 3.846032 0.000000 16 H 2.751838 3.838594 2.164336 3.110749 2.074374 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436668 -0.732261 -0.243256 2 6 0 1.471503 0.650071 -0.262155 3 1 0 1.960375 -1.285636 0.550201 4 1 0 1.269278 -1.292662 -1.173920 5 1 0 2.044646 1.201077 0.499931 6 1 0 1.314980 1.188091 -1.208952 7 6 0 -0.335699 1.417244 0.521730 8 6 0 -0.432950 -1.403961 0.509082 9 1 0 -0.355563 -2.490526 0.364690 10 1 0 -0.183462 2.497734 0.394416 11 6 0 -1.274215 -0.658409 -0.293203 12 1 0 -1.873667 -1.159139 -1.070267 13 6 0 -1.230156 0.739738 -0.285639 14 1 0 -1.798266 1.287270 -1.054251 15 1 0 -0.125047 -1.047096 1.503684 16 1 0 -0.064179 1.026354 1.515111 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3787857 3.8616834 2.4601996 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 142.2389837468 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: "D:\Transition states\Tut part 2\TSpt2am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.000531 -0.000844 0.012793 Ang= 1.47 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(RAM1) = 0.111704247077 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 1.0052 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 -0.000224194 -0.000484778 0.000188039 2 6 -0.000087030 -0.000191921 0.000135205 3 1 -0.000042564 -0.000118524 0.000194595 4 1 -0.000004611 0.000242836 0.000165367 5 1 0.000675986 0.000616874 -0.000458650 6 1 -0.000012825 -0.000291749 0.000115742 7 6 0.000140477 0.000149126 -0.000518759 8 6 0.000237378 -0.000142520 0.000251956 9 1 -0.000042319 -0.000080523 0.000010794 10 1 -0.000126387 0.000282179 -0.000167431 11 6 -0.001255445 0.000474847 -0.000433432 12 1 0.000025107 -0.000021930 -0.000084025 13 6 0.000942443 -0.000306590 0.000174892 14 1 -0.000028712 -0.000048584 0.000070559 15 1 0.000266643 0.000056699 -0.000409568 16 1 -0.000463947 -0.000135441 0.000764715 ------------------------------------------------------------------- Cartesian Forces: Max 0.001255445 RMS 0.000363209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000818441 RMS 0.000209907 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05664 0.00330 0.00934 0.01060 0.01706 Eigenvalues --- 0.01810 0.02012 0.02131 0.02181 0.02621 Eigenvalues --- 0.02645 0.03178 0.03642 0.04143 0.04466 Eigenvalues --- 0.05808 0.06200 0.07346 0.07988 0.08428 Eigenvalues --- 0.09108 0.09905 0.11160 0.11952 0.12236 Eigenvalues --- 0.14412 0.15058 0.20823 0.24843 0.30159 Eigenvalues --- 0.33274 0.34326 0.35072 0.35137 0.35920 Eigenvalues --- 0.36888 0.37511 0.37853 0.47582 0.73340 Eigenvalues --- 0.75923 0.85149 Eigenvectors required to have negative eigenvalues: D37 D6 A9 D4 D36 1 0.33935 0.28287 -0.28024 0.26994 0.24740 A19 D24 D2 D7 A29 1 0.23482 -0.20978 -0.20506 -0.18237 -0.17348 RFO step: Lambda0=7.779253082D-07 Lambda=-1.09508385D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01731660 RMS(Int)= 0.00026135 Iteration 2 RMS(Cart)= 0.00028760 RMS(Int)= 0.00009726 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61330 -0.00022 0.00000 0.00043 0.00046 2.61376 R2 2.07876 0.00006 0.00000 0.00050 0.00050 2.07925 R3 2.07716 0.00018 0.00000 0.00148 0.00147 2.07863 R4 2.08117 -0.00067 0.00000 -0.00210 -0.00198 2.07919 R5 2.07903 -0.00014 0.00000 -0.00091 -0.00089 2.07815 R6 4.49524 0.00002 0.00000 -0.02131 -0.02146 4.47378 R7 4.52843 0.00043 0.00000 0.01456 0.01463 4.54306 R8 4.43513 -0.00032 0.00000 -0.06916 -0.06913 4.36600 R9 4.54027 0.00017 0.00000 0.00439 0.00438 4.54465 R10 2.07599 0.00010 0.00000 0.00060 0.00060 2.07658 R11 2.61228 -0.00013 0.00000 -0.00072 -0.00075 2.61153 R12 2.08155 -0.00015 0.00000 -0.00269 -0.00268 2.07887 R13 2.07652 -0.00004 0.00000 -0.00006 -0.00006 2.07646 R14 2.60976 0.00049 0.00000 0.00164 0.00162 2.61139 R15 2.07989 0.00002 0.00000 0.00043 0.00043 2.08032 R16 2.08205 -0.00001 0.00000 0.00014 0.00014 2.08219 R17 2.64346 -0.00082 0.00000 -0.00445 -0.00448 2.63898 R18 2.08154 -0.00002 0.00000 0.00061 0.00061 2.08215 A1 2.09522 0.00009 0.00000 -0.00135 -0.00138 2.09384 A2 2.09658 -0.00027 0.00000 -0.00221 -0.00215 2.09443 A3 2.01169 0.00019 0.00000 0.00035 0.00031 2.01200 A4 2.09875 -0.00015 0.00000 -0.00583 -0.00579 2.09296 A5 2.09094 -0.00003 0.00000 0.00298 0.00309 2.09404 A6 1.70283 0.00015 0.00000 0.01874 0.01863 1.72145 A7 2.00963 0.00019 0.00000 0.00433 0.00421 2.01384 A8 2.06436 -0.00012 0.00000 -0.00370 -0.00392 2.06045 A9 1.08966 0.00035 0.00000 -0.01231 -0.01246 1.07720 A10 1.07524 0.00012 0.00000 0.00238 0.00210 1.07733 A11 1.48581 0.00007 0.00000 -0.00658 -0.00651 1.47930 A12 1.54788 0.00000 0.00000 0.01953 0.01956 1.56744 A13 2.03356 -0.00022 0.00000 -0.01939 -0.01956 2.01400 A14 2.09905 -0.00025 0.00000 -0.00591 -0.00590 2.09315 A15 2.00356 0.00004 0.00000 -0.00028 -0.00035 2.00322 A16 2.10865 0.00024 0.00000 0.00743 0.00752 2.11617 A17 1.47426 0.00007 0.00000 0.00596 0.00601 1.48027 A18 1.57043 0.00010 0.00000 -0.00598 -0.00599 1.56444 A19 2.00522 0.00011 0.00000 0.01247 0.01242 2.01764 A20 2.09484 0.00015 0.00000 0.00023 0.00024 2.09508 A21 2.00386 -0.00011 0.00000 -0.00051 -0.00057 2.00329 A22 2.11805 -0.00013 0.00000 -0.00416 -0.00419 2.11386 A23 2.08956 -0.00005 0.00000 -0.00157 -0.00151 2.08805 A24 2.11443 0.00009 0.00000 0.00001 -0.00012 2.11431 A25 2.06598 -0.00006 0.00000 0.00121 0.00126 2.06725 A26 2.10994 0.00045 0.00000 0.00381 0.00367 2.11360 A27 2.09168 -0.00030 0.00000 -0.00386 -0.00378 2.08789 A28 2.06781 -0.00017 0.00000 0.00009 0.00015 2.06796 A29 1.09446 0.00019 0.00000 0.01334 0.01313 1.10759 A30 1.37452 0.00020 0.00000 0.02901 0.02883 1.40335 D1 0.02839 -0.00011 0.00000 -0.03371 -0.03375 -0.00536 D2 2.72087 -0.00004 0.00000 -0.02888 -0.02885 2.69201 D3 -1.31404 -0.00008 0.00000 -0.01608 -0.01605 -1.33009 D4 -2.67528 -0.00018 0.00000 -0.02543 -0.02555 -2.70083 D5 0.01719 -0.00011 0.00000 -0.02060 -0.02065 -0.00346 D6 2.26547 -0.00016 0.00000 -0.00780 -0.00785 2.25761 D7 -1.98159 0.00029 0.00000 -0.00507 -0.00501 -1.98660 D8 1.57794 0.00024 0.00000 0.00320 0.00320 1.58113 D9 1.98114 0.00003 0.00000 0.00527 0.00512 1.98627 D10 -1.58764 0.00001 0.00000 0.00736 0.00734 -1.58029 D11 -0.09076 -0.00006 0.00000 -0.02170 -0.02172 -0.11249 D12 -2.06931 0.00013 0.00000 0.03015 0.03016 -2.03915 D13 0.19698 0.00014 0.00000 0.04691 0.04701 0.24399 D14 -2.25848 -0.00009 0.00000 0.02020 0.02013 -2.23835 D15 1.92712 -0.00023 0.00000 0.01964 0.01957 1.94670 D16 -0.25439 -0.00017 0.00000 0.02376 0.02380 -0.23059 D17 2.20679 0.00018 0.00000 0.03819 0.03820 2.24499 D18 -1.97281 -0.00008 0.00000 0.03055 0.03054 -1.94227 D19 0.19385 0.00013 0.00000 0.04462 0.04438 0.23823 D20 1.49400 -0.00017 0.00000 -0.00293 -0.00303 1.49097 D21 -1.46742 -0.00006 0.00000 -0.00322 -0.00323 -1.47065 D22 2.95288 -0.00006 0.00000 0.00148 0.00132 2.95420 D23 -0.00853 0.00005 0.00000 0.00118 0.00111 -0.00742 D24 -0.60767 0.00001 0.00000 0.00485 0.00475 -0.60292 D25 2.71410 0.00013 0.00000 0.00455 0.00455 2.71864 D26 -0.08831 -0.00005 0.00000 -0.02001 -0.01981 -0.10812 D27 0.31395 -0.00027 0.00000 -0.02988 -0.02996 0.28399 D28 -1.78543 -0.00005 0.00000 -0.00146 -0.00140 -1.78683 D29 -1.38317 -0.00027 0.00000 -0.01133 -0.01155 -1.39473 D30 1.75358 -0.00005 0.00000 -0.00325 -0.00328 1.75030 D31 2.15584 -0.00027 0.00000 -0.01312 -0.01343 2.14241 D32 1.46979 0.00013 0.00000 0.00265 0.00271 1.47251 D33 -1.49500 0.00025 0.00000 0.00487 0.00499 -1.49001 D34 0.01077 0.00001 0.00000 -0.00075 -0.00075 0.01002 D35 -2.95402 0.00012 0.00000 0.00147 0.00153 -2.95249 D36 -2.72747 0.00029 0.00000 0.01225 0.01224 -2.71523 D37 0.59092 0.00041 0.00000 0.01447 0.01452 0.60544 D38 0.00641 0.00008 0.00000 -0.00779 -0.00777 -0.00136 D39 2.97024 -0.00004 0.00000 -0.00790 -0.00798 2.96226 D40 -2.96070 0.00020 0.00000 -0.00533 -0.00525 -2.96596 D41 0.00312 0.00007 0.00000 -0.00544 -0.00546 -0.00233 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.060788 0.001800 NO RMS Displacement 0.017275 0.001200 NO Predicted change in Energy=-5.577552D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.765510 -2.326024 0.144959 2 6 0 -3.148264 -2.343518 0.172757 3 1 0 -1.206227 -3.266125 0.026385 4 1 0 -1.215713 -1.511516 0.639142 5 1 0 -3.687151 -3.297375 0.071133 6 1 0 -3.697603 -1.544675 0.691828 7 6 0 -3.914871 -1.709699 -1.697571 8 6 0 -1.090643 -1.681181 -1.755684 9 1 0 -0.003425 -1.638969 -1.602177 10 1 0 -4.995578 -1.687708 -1.499765 11 6 0 -1.819341 -0.512397 -1.867733 12 1 0 -1.302756 0.459238 -1.811773 13 6 0 -3.215452 -0.526128 -1.838243 14 1 0 -3.748847 0.434627 -1.757876 15 1 0 -1.459628 -2.625052 -2.185626 16 1 0 -3.546363 -2.646501 -2.141202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383144 0.000000 3 H 1.100294 2.155026 0.000000 4 H 1.099962 2.155109 1.858550 0.000000 5 H 2.154456 1.100259 2.481525 3.101602 0.000000 6 H 2.154658 1.099708 3.100509 2.482670 1.859389 7 C 2.897331 2.118381 3.568086 3.575606 2.387653 8 C 2.117478 2.896788 2.387714 2.404084 3.562471 9 H 2.574776 3.679238 2.597418 2.551352 4.372656 10 H 3.680476 2.576817 4.379465 4.346648 2.602063 11 C 2.709810 3.046743 3.398030 2.765326 3.873503 12 H 3.435204 3.898680 4.155295 3.146178 4.831441 13 C 3.045496 2.711373 3.875746 3.332774 3.398239 14 H 3.895587 3.436005 4.831570 3.993737 4.156552 15 H 2.369517 2.914228 2.316933 3.046107 3.241426 16 H 2.915592 2.367422 3.249401 3.801372 2.310386 6 7 8 9 10 6 H 0.000000 7 C 2.404926 0.000000 8 C 3.578434 2.824970 0.000000 9 H 4.349517 3.913248 1.098813 0.000000 10 H 2.551133 1.098881 3.913318 4.993442 0.000000 11 C 3.338386 2.419449 1.381887 2.153424 3.406646 12 H 4.002372 3.397128 2.151635 2.476826 4.282950 13 C 2.769688 1.381961 2.419871 3.407530 2.152367 14 H 3.149812 2.151589 3.397454 4.283950 2.474928 15 H 3.802038 2.665387 1.100860 1.852917 3.721823 16 H 3.043510 1.100092 2.666651 3.722644 1.852282 11 12 13 14 15 11 C 0.000000 12 H 1.101847 0.000000 13 C 1.396490 2.151756 0.000000 14 H 2.152188 2.446808 1.101825 0.000000 15 H 2.166509 3.110823 2.758455 3.845144 0.000000 16 H 2.758947 3.845506 2.167318 3.111476 2.087318 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455441 -0.690162 -0.253501 2 6 0 1.455424 0.692980 -0.250931 3 1 0 2.000115 -1.241226 0.527720 4 1 0 1.301695 -1.238429 -1.194607 5 1 0 1.996145 1.240283 0.535612 6 1 0 1.304923 1.244236 -1.190518 7 6 0 -0.385186 1.412326 0.512111 8 6 0 -0.381394 -1.412641 0.513163 9 1 0 -0.268503 -2.496744 0.373996 10 1 0 -0.276541 2.496691 0.371087 11 6 0 -1.254150 -0.699707 -0.286608 12 1 0 -1.841413 -1.225889 -1.056232 13 6 0 -1.255693 0.696781 -0.287907 14 1 0 -1.842079 1.220917 -1.059562 15 1 0 -0.089780 -1.042307 1.508003 16 1 0 -0.091216 1.045010 1.506528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3813605 3.8595621 2.4569778 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 142.2279749376 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: "D:\Transition states\Tut part 2\TSpt2am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 0.000824 -0.000015 -0.015876 Ang= 1.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111659192346 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 1.0052 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 0.000531553 0.000181944 -0.000340620 2 6 -0.000291831 0.000085284 -0.000457400 3 1 -0.000002256 -0.000001079 0.000094587 4 1 -0.000114475 -0.000178129 -0.000079953 5 1 -0.000080685 0.000007597 0.000297952 6 1 -0.000050072 -0.000095087 -0.000143095 7 6 -0.000476795 0.000081800 0.000589030 8 6 0.000134116 -0.000517451 0.000300544 9 1 0.000020723 0.000016687 -0.000000539 10 1 -0.000036277 -0.000099300 0.000079053 11 6 0.000600798 0.000695475 0.000018374 12 1 -0.000002386 0.000028974 -0.000005741 13 6 -0.000496739 0.000232699 0.000050591 14 1 0.000045469 0.000035575 -0.000118212 15 1 0.000189711 -0.000098899 0.000027054 16 1 0.000029146 -0.000376089 -0.000311625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695475 RMS 0.000264126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000840309 RMS 0.000172402 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05694 0.00358 0.00908 0.01066 0.01686 Eigenvalues --- 0.01792 0.01983 0.02057 0.02131 0.02595 Eigenvalues --- 0.02699 0.03166 0.03632 0.04117 0.04453 Eigenvalues --- 0.05827 0.06238 0.07329 0.07900 0.08405 Eigenvalues --- 0.09116 0.09878 0.11088 0.11952 0.12230 Eigenvalues --- 0.14405 0.14991 0.20827 0.24903 0.30003 Eigenvalues --- 0.33238 0.34306 0.35068 0.35141 0.35919 Eigenvalues --- 0.36887 0.37508 0.37836 0.47661 0.73318 Eigenvalues --- 0.75915 0.85136 Eigenvectors required to have negative eigenvalues: D37 D6 A9 D4 D36 1 -0.34327 -0.28569 0.28566 -0.26688 -0.25084 A19 D2 D24 D7 A8 1 -0.24255 0.20754 0.20055 0.18513 -0.16675 RFO step: Lambda0=1.857433357D-06 Lambda=-1.20207169D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00261443 RMS(Int)= 0.00000543 Iteration 2 RMS(Cart)= 0.00000508 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61376 0.00052 0.00000 -0.00040 -0.00040 2.61336 R2 2.07925 -0.00001 0.00000 -0.00014 -0.00014 2.07911 R3 2.07863 -0.00001 0.00000 -0.00046 -0.00046 2.07817 R4 2.07919 0.00002 0.00000 -0.00045 -0.00044 2.07875 R5 2.07815 0.00008 0.00000 -0.00012 -0.00012 2.07803 R6 4.47378 -0.00005 0.00000 -0.00115 -0.00115 4.47263 R7 4.54306 -0.00031 0.00000 -0.00341 -0.00341 4.53965 R8 4.36600 0.00007 0.00000 0.00796 0.00796 4.37396 R9 4.54465 -0.00031 0.00000 -0.00656 -0.00656 4.53809 R10 2.07658 0.00005 0.00000 0.00003 0.00003 2.07661 R11 2.61153 0.00052 0.00000 -0.00024 -0.00024 2.61129 R12 2.07887 0.00043 0.00000 0.00168 0.00168 2.08055 R13 2.07646 0.00002 0.00000 0.00017 0.00017 2.07662 R14 2.61139 0.00066 0.00000 -0.00006 -0.00006 2.61133 R15 2.08032 0.00001 0.00000 -0.00017 -0.00017 2.08015 R16 2.08219 0.00002 0.00000 -0.00003 -0.00003 2.08216 R17 2.63898 0.00084 0.00000 0.00211 0.00211 2.64109 R18 2.08215 0.00000 0.00000 0.00002 0.00002 2.08217 A1 2.09384 0.00005 0.00000 0.00055 0.00055 2.09439 A2 2.09443 -0.00018 0.00000 -0.00011 -0.00011 2.09432 A3 2.01200 0.00005 0.00000 -0.00015 -0.00015 2.01185 A4 2.09296 0.00011 0.00000 0.00224 0.00224 2.09520 A5 2.09404 -0.00007 0.00000 0.00012 0.00012 2.09416 A6 1.72145 0.00013 0.00000 0.00055 0.00055 1.72200 A7 2.01384 -0.00012 0.00000 -0.00264 -0.00264 2.01120 A8 2.06045 0.00002 0.00000 -0.00348 -0.00348 2.05696 A9 1.07720 0.00001 0.00000 0.00302 0.00303 1.08022 A10 1.07733 0.00003 0.00000 0.00350 0.00350 1.08083 A11 1.47930 0.00004 0.00000 0.00034 0.00034 1.47964 A12 1.56744 -0.00007 0.00000 -0.00087 -0.00087 1.56657 A13 2.01400 0.00002 0.00000 -0.00075 -0.00076 2.01324 A14 2.09315 0.00011 0.00000 0.00135 0.00135 2.09449 A15 2.00322 -0.00008 0.00000 -0.00046 -0.00046 2.00276 A16 2.11617 -0.00001 0.00000 -0.00021 -0.00021 2.11596 A17 1.48027 0.00011 0.00000 -0.00080 -0.00080 1.47947 A18 1.56444 -0.00011 0.00000 0.00054 0.00054 1.56498 A19 2.01764 -0.00007 0.00000 -0.00294 -0.00294 2.01469 A20 2.09508 -0.00009 0.00000 -0.00071 -0.00071 2.09437 A21 2.00329 -0.00010 0.00000 -0.00063 -0.00064 2.00266 A22 2.11386 0.00021 0.00000 0.00245 0.00245 2.11631 A23 2.08805 0.00003 0.00000 0.00029 0.00029 2.08834 A24 2.11431 -0.00001 0.00000 0.00081 0.00080 2.11512 A25 2.06725 -0.00003 0.00000 -0.00104 -0.00104 2.06620 A26 2.11360 0.00011 0.00000 0.00145 0.00145 2.11505 A27 2.08789 0.00002 0.00000 0.00057 0.00057 2.08847 A28 2.06796 -0.00014 0.00000 -0.00178 -0.00178 2.06618 A29 1.10759 -0.00008 0.00000 0.00116 0.00116 1.10876 A30 1.40335 -0.00010 0.00000 -0.00026 -0.00027 1.40308 D1 -0.00536 0.00007 0.00000 0.00493 0.00494 -0.00042 D2 2.69201 -0.00017 0.00000 0.00357 0.00357 2.69558 D3 -1.33009 -0.00007 0.00000 -0.00052 -0.00052 -1.33062 D4 -2.70083 0.00025 0.00000 0.00424 0.00425 -2.69659 D5 -0.00346 0.00002 0.00000 0.00288 0.00288 -0.00058 D6 2.25761 0.00011 0.00000 -0.00121 -0.00121 2.25640 D7 -1.98660 -0.00015 0.00000 0.00162 0.00162 -1.98498 D8 1.58113 0.00002 0.00000 0.00079 0.00079 1.58192 D9 1.98627 0.00011 0.00000 -0.00138 -0.00138 1.98489 D10 -1.58029 -0.00006 0.00000 -0.00153 -0.00153 -1.58182 D11 -0.11249 -0.00004 0.00000 0.00109 0.00108 -0.11140 D12 -2.03915 0.00000 0.00000 -0.00095 -0.00095 -2.04010 D13 0.24399 0.00003 0.00000 -0.00263 -0.00263 0.24136 D14 -2.23835 -0.00005 0.00000 -0.00237 -0.00237 -2.24072 D15 1.94670 0.00004 0.00000 -0.00165 -0.00165 1.94505 D16 -0.23059 -0.00011 0.00000 -0.00383 -0.00383 -0.23442 D17 2.24499 -0.00004 0.00000 -0.00267 -0.00267 2.24232 D18 -1.94227 0.00007 0.00000 -0.00124 -0.00124 -1.94351 D19 0.23823 0.00003 0.00000 -0.00223 -0.00223 0.23600 D20 1.49097 -0.00015 0.00000 -0.00216 -0.00217 1.48881 D21 -1.47065 -0.00008 0.00000 -0.00353 -0.00354 -1.47418 D22 2.95420 -0.00015 0.00000 -0.00236 -0.00236 2.95184 D23 -0.00742 -0.00008 0.00000 -0.00373 -0.00373 -0.01115 D24 -0.60292 -0.00012 0.00000 -0.00057 -0.00057 -0.60349 D25 2.71864 -0.00005 0.00000 -0.00194 -0.00194 2.71671 D26 -0.10812 -0.00002 0.00000 0.00083 0.00084 -0.10729 D27 0.28399 0.00001 0.00000 0.00146 0.00145 0.28544 D28 -1.78683 -0.00004 0.00000 0.00105 0.00105 -1.78578 D29 -1.39473 -0.00001 0.00000 0.00167 0.00167 -1.39306 D30 1.75030 -0.00011 0.00000 -0.00106 -0.00106 1.74924 D31 2.14241 -0.00007 0.00000 -0.00044 -0.00044 2.14197 D32 1.47251 0.00009 0.00000 0.00013 0.00013 1.47263 D33 -1.49001 0.00016 0.00000 -0.00011 -0.00011 -1.49012 D34 0.01002 0.00003 0.00000 0.00069 0.00069 0.01072 D35 -2.95249 0.00010 0.00000 0.00045 0.00045 -2.95204 D36 -2.71523 0.00000 0.00000 -0.00224 -0.00224 -2.71748 D37 0.60544 0.00007 0.00000 -0.00248 -0.00248 0.60295 D38 -0.00136 0.00002 0.00000 0.00240 0.00240 0.00104 D39 2.96226 -0.00003 0.00000 0.00398 0.00398 2.96624 D40 -2.96596 0.00008 0.00000 0.00203 0.00203 -2.96393 D41 -0.00233 0.00003 0.00000 0.00362 0.00362 0.00128 Item Value Threshold Converged? Maximum Force 0.000840 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.010222 0.001800 NO RMS Displacement 0.002614 0.001200 NO Predicted change in Energy=-5.080859D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.765402 -2.328791 0.144218 2 6 0 -3.147958 -2.344434 0.172433 3 1 0 -1.206916 -3.269346 0.026198 4 1 0 -1.214623 -1.514432 0.637014 5 1 0 -3.690064 -3.296789 0.076542 6 1 0 -3.696248 -1.542783 0.688141 7 6 0 -3.916717 -1.709157 -1.697377 8 6 0 -1.088816 -1.679644 -1.756273 9 1 0 -0.001759 -1.635317 -1.601595 10 1 0 -4.997218 -1.687559 -1.498325 11 6 0 -1.819075 -0.511764 -1.867217 12 1 0 -1.304153 0.460658 -1.809902 13 6 0 -3.216314 -0.526396 -1.838720 14 1 0 -3.748721 0.435160 -1.761283 15 1 0 -1.455052 -2.625136 -2.184771 16 1 0 -3.548335 -2.647275 -2.140530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382932 0.000000 3 H 1.100218 2.155108 0.000000 4 H 1.099720 2.154651 1.858192 0.000000 5 H 2.155441 1.100025 2.483810 3.101408 0.000000 6 H 2.154490 1.099646 3.100962 2.482313 1.857586 7 C 2.898893 2.119141 3.570424 3.576117 2.391388 8 C 2.119205 2.898606 2.391297 2.402279 3.569434 9 H 2.576666 3.680841 2.602338 2.548926 4.379524 10 H 3.681544 2.577340 4.380937 4.347145 2.603551 11 C 2.711151 3.047094 3.400591 2.764395 3.877520 12 H 3.436912 3.898436 4.158563 3.145854 4.834216 13 C 3.047264 2.711949 3.878064 3.333503 3.401139 14 H 3.899219 3.438940 4.835206 3.996797 4.160346 15 H 2.368192 2.915671 2.316239 3.042030 3.249606 16 H 2.915537 2.366814 3.250219 3.800565 2.314598 6 7 8 9 10 6 H 0.000000 7 C 2.401454 0.000000 8 C 3.576673 2.828668 0.000000 9 H 4.347494 3.916826 1.098901 0.000000 10 H 2.548356 1.098895 3.916913 4.996799 0.000000 11 C 3.334161 2.421301 1.381858 2.153036 3.408690 12 H 3.997013 3.397977 2.151776 2.476436 4.283765 13 C 2.765575 1.381834 2.421369 3.408710 2.153087 14 H 3.148760 2.151836 3.398163 4.283935 2.476656 15 H 3.801062 2.671398 1.100770 1.852538 3.727895 16 H 3.040256 1.100979 2.670804 3.727293 1.852766 11 12 13 14 15 11 C 0.000000 12 H 1.101832 0.000000 13 C 1.397607 2.152084 0.000000 14 H 2.152073 2.445184 1.101836 0.000000 15 H 2.167878 3.112142 2.761614 3.847814 0.000000 16 H 2.761421 3.847715 2.167822 3.112135 2.093868 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456584 -0.690116 -0.252490 2 6 0 1.455512 0.692816 -0.251583 3 1 0 2.002738 -1.240308 0.528205 4 1 0 1.301106 -1.239406 -1.192432 5 1 0 2.000134 1.243501 0.529562 6 1 0 1.299725 1.242906 -1.190919 7 6 0 -0.385094 1.414107 0.511744 8 6 0 -0.382151 -1.414560 0.512536 9 1 0 -0.269794 -2.498488 0.370902 10 1 0 -0.275499 2.498308 0.370091 11 6 0 -1.254336 -0.700125 -0.286467 12 1 0 -1.841798 -1.224687 -1.057023 13 6 0 -1.256210 0.697480 -0.286423 14 1 0 -1.846071 1.220493 -1.056203 15 1 0 -0.087435 -1.046895 1.507353 16 1 0 -0.088936 1.046972 1.506559 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765936 3.8580616 2.4537580 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 142.1978871967 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: "D:\Transition states\Tut part 2\TSpt2am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000241 -0.000010 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655204010 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0052 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 -0.000016089 -0.000006386 0.000058128 2 6 0.000019526 0.000191964 0.000143138 3 1 -0.000008626 0.000009804 -0.000041195 4 1 -0.000019622 -0.000034536 -0.000028649 5 1 0.000015437 -0.000131718 -0.000060836 6 1 -0.000006884 0.000040533 0.000014031 7 6 0.000079301 -0.000144191 -0.000105931 8 6 -0.000014963 0.000013424 0.000045611 9 1 -0.000013821 -0.000003167 0.000009137 10 1 0.000030718 -0.000008496 0.000024689 11 6 -0.000116642 -0.000042552 -0.000024920 12 1 0.000011652 -0.000004999 -0.000015197 13 6 0.000129270 0.000002928 0.000010183 14 1 -0.000013778 -0.000013570 0.000027608 15 1 0.000010933 0.000016321 -0.000036190 16 1 -0.000086414 0.000114643 -0.000019607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191964 RMS 0.000062685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147993 RMS 0.000033312 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05672 0.00175 0.00947 0.01042 0.01644 Eigenvalues --- 0.01762 0.01955 0.01987 0.02141 0.02672 Eigenvalues --- 0.02762 0.03244 0.03636 0.04152 0.04544 Eigenvalues --- 0.05861 0.06325 0.07339 0.07931 0.08471 Eigenvalues --- 0.09151 0.09886 0.11096 0.11988 0.12232 Eigenvalues --- 0.14385 0.15034 0.20895 0.25003 0.30094 Eigenvalues --- 0.33237 0.34333 0.35092 0.35147 0.35921 Eigenvalues --- 0.36931 0.37509 0.37836 0.47842 0.73327 Eigenvalues --- 0.75928 0.85284 Eigenvectors required to have negative eigenvalues: D37 A9 D6 D4 D36 1 -0.34130 0.28695 -0.28578 -0.27656 -0.24980 A19 D2 D24 D7 A8 1 -0.24069 0.21415 0.19985 0.18440 -0.16771 RFO step: Lambda0=1.880268560D-08 Lambda=-1.31219420D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00200010 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61336 -0.00005 0.00000 -0.00003 -0.00003 2.61334 R2 2.07911 -0.00001 0.00000 -0.00001 -0.00001 2.07910 R3 2.07817 -0.00006 0.00000 -0.00020 -0.00020 2.07797 R4 2.07875 0.00011 0.00000 0.00044 0.00044 2.07918 R5 2.07803 -0.00002 0.00000 -0.00003 -0.00003 2.07800 R6 4.47263 0.00005 0.00000 0.00405 0.00405 4.47668 R7 4.53965 0.00000 0.00000 -0.00219 -0.00219 4.53746 R8 4.37396 0.00000 0.00000 0.00511 0.00511 4.37906 R9 4.53809 0.00004 0.00000 0.00089 0.00089 4.53898 R10 2.07661 -0.00003 0.00000 -0.00005 -0.00005 2.07656 R11 2.61129 -0.00002 0.00000 0.00019 0.00019 2.61148 R12 2.08055 -0.00015 0.00000 -0.00062 -0.00062 2.07993 R13 2.07662 -0.00001 0.00000 -0.00004 -0.00004 2.07658 R14 2.61133 -0.00004 0.00000 -0.00010 -0.00010 2.61123 R15 2.08015 0.00000 0.00000 -0.00003 -0.00003 2.08012 R16 2.08216 0.00000 0.00000 0.00004 0.00004 2.08220 R17 2.64109 -0.00012 0.00000 -0.00038 -0.00038 2.64071 R18 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A1 2.09439 -0.00001 0.00000 -0.00005 -0.00005 2.09434 A2 2.09432 0.00000 0.00000 0.00036 0.00036 2.09468 A3 2.01185 0.00001 0.00000 0.00040 0.00040 2.01225 A4 2.09520 -0.00009 0.00000 -0.00142 -0.00143 2.09377 A5 2.09416 0.00003 0.00000 0.00010 0.00011 2.09426 A6 1.72200 -0.00001 0.00000 -0.00196 -0.00196 1.72004 A7 2.01120 0.00008 0.00000 0.00171 0.00171 2.01291 A8 2.05696 -0.00001 0.00000 0.00039 0.00039 2.05735 A9 1.08022 -0.00001 0.00000 0.00154 0.00154 1.08176 A10 1.08083 -0.00003 0.00000 -0.00044 -0.00045 1.08039 A11 1.47964 -0.00003 0.00000 0.00036 0.00036 1.48000 A12 1.56657 -0.00003 0.00000 -0.00300 -0.00300 1.56357 A13 2.01324 0.00006 0.00000 0.00267 0.00267 2.01591 A14 2.09449 0.00000 0.00000 0.00009 0.00009 2.09458 A15 2.00276 -0.00001 0.00000 -0.00011 -0.00011 2.00265 A16 2.11596 0.00001 0.00000 0.00008 0.00008 2.11604 A17 1.47947 -0.00001 0.00000 -0.00115 -0.00115 1.47832 A18 1.56498 0.00000 0.00000 0.00099 0.00099 1.56597 A19 2.01469 0.00003 0.00000 -0.00041 -0.00041 2.01429 A20 2.09437 0.00001 0.00000 0.00010 0.00010 2.09447 A21 2.00266 0.00000 0.00000 0.00006 0.00006 2.00272 A22 2.11631 -0.00002 0.00000 0.00003 0.00003 2.11634 A23 2.08834 -0.00001 0.00000 -0.00020 -0.00020 2.08814 A24 2.11512 -0.00001 0.00000 0.00009 0.00009 2.11520 A25 2.06620 0.00002 0.00000 0.00013 0.00014 2.06634 A26 2.11505 0.00000 0.00000 -0.00001 -0.00001 2.11504 A27 2.08847 -0.00002 0.00000 -0.00025 -0.00025 2.08821 A28 2.06618 0.00002 0.00000 0.00025 0.00025 2.06643 A29 1.10876 -0.00003 0.00000 -0.00178 -0.00178 1.10698 A30 1.40308 0.00002 0.00000 -0.00262 -0.00262 1.40046 D1 -0.00042 -0.00001 0.00000 0.00305 0.00305 0.00263 D2 2.69558 0.00003 0.00000 0.00447 0.00447 2.70006 D3 -1.33062 0.00003 0.00000 0.00336 0.00336 -1.32726 D4 -2.69659 -0.00003 0.00000 0.00114 0.00114 -2.69545 D5 -0.00058 0.00001 0.00000 0.00256 0.00256 0.00198 D6 2.25640 0.00001 0.00000 0.00145 0.00145 2.25785 D7 -1.98498 0.00000 0.00000 0.00044 0.00044 -1.98454 D8 1.58192 -0.00002 0.00000 -0.00128 -0.00127 1.58065 D9 1.98489 0.00001 0.00000 -0.00035 -0.00036 1.98453 D10 -1.58182 0.00001 0.00000 0.00026 0.00026 -1.58156 D11 -0.11140 0.00001 0.00000 0.00209 0.00209 -0.10931 D12 -2.04010 -0.00001 0.00000 -0.00310 -0.00310 -2.04319 D13 0.24136 0.00001 0.00000 -0.00433 -0.00433 0.23704 D14 -2.24072 0.00000 0.00000 -0.00296 -0.00296 -2.24368 D15 1.94505 -0.00001 0.00000 -0.00302 -0.00302 1.94203 D16 -0.23442 0.00000 0.00000 -0.00349 -0.00349 -0.23791 D17 2.24232 0.00000 0.00000 -0.00359 -0.00359 2.23873 D18 -1.94351 0.00000 0.00000 -0.00320 -0.00320 -1.94671 D19 0.23600 0.00001 0.00000 -0.00396 -0.00396 0.23204 D20 1.48881 0.00004 0.00000 0.00095 0.00095 1.48976 D21 -1.47418 0.00004 0.00000 0.00098 0.00098 -1.47321 D22 2.95184 -0.00001 0.00000 -0.00038 -0.00039 2.95145 D23 -0.01115 -0.00001 0.00000 -0.00036 -0.00036 -0.01151 D24 -0.60349 -0.00001 0.00000 -0.00024 -0.00024 -0.60373 D25 2.71671 -0.00001 0.00000 -0.00021 -0.00022 2.71649 D26 -0.10729 0.00000 0.00000 0.00180 0.00180 -0.10548 D27 0.28544 -0.00001 0.00000 0.00227 0.00227 0.28771 D28 -1.78578 0.00001 0.00000 0.00005 0.00005 -1.78573 D29 -1.39306 0.00000 0.00000 0.00051 0.00051 -1.39254 D30 1.74924 0.00001 0.00000 -0.00013 -0.00013 1.74911 D31 2.14197 0.00000 0.00000 0.00034 0.00034 2.14230 D32 1.47263 -0.00001 0.00000 -0.00032 -0.00031 1.47232 D33 -1.49012 -0.00001 0.00000 -0.00046 -0.00046 -1.49058 D34 0.01072 0.00000 0.00000 0.00045 0.00045 0.01116 D35 -2.95204 0.00001 0.00000 0.00030 0.00030 -2.95174 D36 -2.71748 0.00002 0.00000 -0.00011 -0.00011 -2.71759 D37 0.60295 0.00002 0.00000 -0.00025 -0.00025 0.60270 D38 0.00104 -0.00001 0.00000 0.00007 0.00007 0.00110 D39 2.96624 -0.00002 0.00000 -0.00001 -0.00001 2.96624 D40 -2.96393 -0.00001 0.00000 -0.00004 -0.00004 -2.96396 D41 0.00128 -0.00001 0.00000 -0.00011 -0.00011 0.00117 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008599 0.001800 NO RMS Displacement 0.002001 0.001200 NO Predicted change in Energy=-6.471694D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.765938 -2.329826 0.143998 2 6 0 -3.148487 -2.342341 0.173389 3 1 0 -1.209774 -3.271457 0.023680 4 1 0 -1.212608 -1.516966 0.636176 5 1 0 -3.691555 -3.294553 0.078886 6 1 0 -3.694671 -1.538233 0.687468 7 6 0 -3.916129 -1.710628 -1.698006 8 6 0 -1.088323 -1.678893 -1.756250 9 1 0 -0.001398 -1.633924 -1.600986 10 1 0 -4.996608 -1.690022 -1.498863 11 6 0 -1.819447 -0.511559 -1.866552 12 1 0 -1.305084 0.461143 -1.808533 13 6 0 -3.216482 -0.527193 -1.838431 14 1 0 -3.749830 0.433797 -1.760455 15 1 0 -1.453780 -2.624425 -2.185281 16 1 0 -3.547258 -2.647923 -2.141683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382918 0.000000 3 H 1.100210 2.155058 0.000000 4 H 1.099615 2.154772 1.858332 0.000000 5 H 2.154749 1.100255 2.482502 3.100898 0.000000 6 H 2.154528 1.099630 3.101515 2.482685 1.858775 7 C 2.898226 2.119070 3.567176 3.577002 2.390941 8 C 2.119863 2.899646 2.391477 2.401119 3.571401 9 H 2.577373 3.681634 2.604079 2.546685 4.381429 10 H 3.680431 2.576334 4.377120 4.348217 2.601341 11 C 2.711323 3.046223 3.400252 2.764551 3.877445 12 H 3.437190 3.896880 4.159133 3.146120 4.833513 13 C 3.046899 2.710500 3.876250 3.334493 3.400012 14 H 3.898767 3.436322 4.833624 3.998351 4.157784 15 H 2.368496 2.918035 2.314669 3.040600 3.253177 16 H 2.915241 2.368957 3.246756 3.800810 2.317300 6 7 8 9 10 6 H 0.000000 7 C 2.401926 0.000000 8 C 3.575555 2.828585 0.000000 9 H 4.345854 3.916685 1.098879 0.000000 10 H 2.549141 1.098870 3.916767 4.996568 0.000000 11 C 3.330697 2.421209 1.381802 2.153028 3.408566 12 H 3.992198 3.397994 2.151621 2.476284 4.283778 13 C 2.762432 1.381935 2.421204 3.408519 2.153212 14 H 3.143926 2.151770 3.398102 4.283881 2.476589 15 H 3.801854 2.671259 1.100752 1.852540 3.727722 16 H 3.042571 1.100653 2.670944 3.727422 1.852406 11 12 13 14 15 11 C 0.000000 12 H 1.101855 0.000000 13 C 1.397406 2.152009 0.000000 14 H 2.152053 2.445371 1.101835 0.000000 15 H 2.167833 3.112038 2.761486 3.847732 0.000000 16 H 2.761355 3.847678 2.167688 3.111811 2.094065 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455105 -0.693749 -0.251067 2 6 0 1.456751 0.689166 -0.253334 3 1 0 1.998420 -1.243163 0.532142 4 1 0 1.298926 -1.245181 -1.189515 5 1 0 2.003628 1.239328 0.526928 6 1 0 1.299982 1.237500 -1.193514 7 6 0 -0.380843 1.414560 0.513157 8 6 0 -0.386860 -1.414018 0.511952 9 1 0 -0.277508 -2.498125 0.369520 10 1 0 -0.267426 2.498432 0.372181 11 6 0 -1.255974 -0.696272 -0.287335 12 1 0 -1.844361 -1.218632 -1.058714 13 6 0 -1.253521 0.701132 -0.286341 14 1 0 -1.840927 1.226735 -1.056235 15 1 0 -0.091750 -1.047938 1.507217 16 1 0 -0.086934 1.046121 1.507796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759679 3.8588678 2.4544989 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 142.2023423132 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: "D:\Transition states\Tut part 2\TSpt2am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000065 0.000089 0.001402 Ang= -0.16 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(RAM1) = 0.111655060761 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.0052 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 -0.000071196 0.000005170 0.000063741 2 6 0.000177070 -0.000060606 0.000020528 3 1 -0.000004540 0.000008718 0.000030465 4 1 0.000005051 -0.000007906 0.000026023 5 1 -0.000044848 0.000068260 -0.000009772 6 1 -0.000037017 -0.000060070 0.000039311 7 6 0.000029412 0.000174121 -0.000045569 8 6 -0.000015438 0.000036213 -0.000040270 9 1 -0.000006767 -0.000005669 0.000010636 10 1 -0.000005263 0.000019392 -0.000001833 11 6 0.000164023 -0.000022658 -0.000056909 12 1 -0.000002248 0.000000046 -0.000007267 13 6 -0.000216768 -0.000087063 -0.000022103 14 1 -0.000000028 -0.000001489 0.000030677 15 1 0.000010071 0.000008344 -0.000025790 16 1 0.000018487 -0.000074802 -0.000011870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216768 RMS 0.000062972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145386 RMS 0.000031039 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05876 0.00231 0.00953 0.01000 0.01627 Eigenvalues --- 0.01738 0.01940 0.01976 0.02149 0.02673 Eigenvalues --- 0.02780 0.03250 0.03628 0.04127 0.04570 Eigenvalues --- 0.05890 0.06338 0.07371 0.07980 0.08504 Eigenvalues --- 0.09167 0.09893 0.11091 0.12000 0.12236 Eigenvalues --- 0.14376 0.15090 0.20915 0.25036 0.30153 Eigenvalues --- 0.33233 0.34340 0.35098 0.35151 0.35922 Eigenvalues --- 0.36937 0.37509 0.37835 0.47962 0.73333 Eigenvalues --- 0.75937 0.85336 Eigenvectors required to have negative eigenvalues: D37 A9 D6 D4 D36 1 0.33428 -0.29382 0.27511 0.26331 0.24555 A19 D2 D24 D7 A8 1 0.24044 -0.23621 -0.19983 -0.18739 0.17057 RFO step: Lambda0=1.031574891D-07 Lambda=-7.60546612D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00129820 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61334 -0.00007 0.00000 0.00001 0.00001 2.61335 R2 2.07910 -0.00001 0.00000 -0.00001 -0.00001 2.07909 R3 2.07797 -0.00002 0.00000 0.00006 0.00006 2.07803 R4 2.07918 -0.00004 0.00000 -0.00010 -0.00010 2.07908 R5 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 R6 4.47668 0.00004 0.00000 -0.00112 -0.00112 4.47556 R7 4.53746 0.00009 0.00000 0.00171 0.00171 4.53917 R8 4.37906 0.00001 0.00000 -0.00293 -0.00293 4.37613 R9 4.53898 0.00004 0.00000 0.00017 0.00017 4.53915 R10 2.07656 0.00001 0.00000 0.00003 0.00003 2.07659 R11 2.61148 -0.00011 0.00000 -0.00009 -0.00009 2.61139 R12 2.07993 0.00007 0.00000 0.00021 0.00021 2.08014 R13 2.07658 -0.00001 0.00000 0.00000 0.00000 2.07658 R14 2.61123 -0.00003 0.00000 0.00004 0.00004 2.61127 R15 2.08012 0.00000 0.00000 0.00001 0.00001 2.08013 R16 2.08220 0.00000 0.00000 -0.00002 -0.00002 2.08218 R17 2.64071 0.00015 0.00000 0.00018 0.00018 2.64089 R18 2.08217 0.00000 0.00000 0.00001 0.00001 2.08217 A1 2.09434 -0.00001 0.00000 0.00005 0.00005 2.09439 A2 2.09468 0.00003 0.00000 -0.00020 -0.00020 2.09448 A3 2.01225 -0.00002 0.00000 -0.00009 -0.00009 2.01216 A4 2.09377 0.00006 0.00000 0.00048 0.00048 2.09425 A5 2.09426 0.00000 0.00000 0.00007 0.00007 2.09433 A6 1.72004 0.00002 0.00000 0.00130 0.00130 1.72134 A7 2.01291 -0.00006 0.00000 -0.00074 -0.00074 2.01217 A8 2.05735 -0.00001 0.00000 -0.00012 -0.00012 2.05723 A9 1.08176 0.00004 0.00000 -0.00090 -0.00090 1.08086 A10 1.08039 0.00003 0.00000 0.00001 0.00001 1.08039 A11 1.48000 0.00001 0.00000 -0.00064 -0.00064 1.47936 A12 1.56357 0.00003 0.00000 0.00171 0.00171 1.56528 A13 2.01591 -0.00005 0.00000 -0.00103 -0.00103 2.01488 A14 2.09458 -0.00002 0.00000 -0.00016 -0.00016 2.09443 A15 2.00265 0.00001 0.00000 -0.00004 -0.00004 2.00260 A16 2.11604 0.00001 0.00000 0.00012 0.00012 2.11616 A17 1.47832 0.00000 0.00000 0.00075 0.00075 1.47907 A18 1.56597 0.00002 0.00000 -0.00063 -0.00063 1.56535 A19 2.01429 0.00000 0.00000 0.00022 0.00022 2.01450 A20 2.09447 0.00001 0.00000 -0.00001 -0.00001 2.09445 A21 2.00272 0.00000 0.00000 -0.00004 -0.00004 2.00268 A22 2.11634 -0.00001 0.00000 -0.00005 -0.00005 2.11629 A23 2.08814 0.00001 0.00000 0.00009 0.00009 2.08822 A24 2.11520 -0.00001 0.00000 -0.00009 -0.00009 2.11511 A25 2.06634 0.00000 0.00000 -0.00001 -0.00001 2.06632 A26 2.11504 0.00000 0.00000 0.00004 0.00004 2.11508 A27 2.08821 0.00000 0.00000 0.00002 0.00002 2.08824 A28 2.06643 0.00000 0.00000 -0.00008 -0.00008 2.06635 A29 1.10698 0.00003 0.00000 0.00056 0.00055 1.10753 A30 1.40046 0.00000 0.00000 0.00127 0.00127 1.40173 D1 0.00263 -0.00001 0.00000 -0.00195 -0.00195 0.00067 D2 2.70006 -0.00001 0.00000 -0.00262 -0.00262 2.69744 D3 -1.32726 -0.00001 0.00000 -0.00160 -0.00160 -1.32886 D4 -2.69545 -0.00002 0.00000 -0.00134 -0.00134 -2.69679 D5 0.00198 -0.00002 0.00000 -0.00200 -0.00200 -0.00002 D6 2.25785 -0.00002 0.00000 -0.00099 -0.00099 2.25686 D7 -1.98454 0.00002 0.00000 -0.00026 -0.00026 -1.98480 D8 1.58065 0.00001 0.00000 0.00029 0.00029 1.58094 D9 1.98453 0.00001 0.00000 0.00044 0.00044 1.98497 D10 -1.58156 0.00004 0.00000 0.00009 0.00009 -1.58148 D11 -0.10931 -0.00001 0.00000 -0.00145 -0.00145 -0.11077 D12 -2.04319 0.00000 0.00000 0.00203 0.00203 -2.04117 D13 0.23704 0.00002 0.00000 0.00312 0.00312 0.24015 D14 -2.24368 0.00000 0.00000 0.00183 0.00183 -2.24185 D15 1.94203 -0.00001 0.00000 0.00182 0.00182 1.94385 D16 -0.23791 0.00000 0.00000 0.00217 0.00217 -0.23574 D17 2.23873 0.00002 0.00000 0.00246 0.00246 2.24119 D18 -1.94671 -0.00001 0.00000 0.00216 0.00216 -1.94455 D19 0.23204 0.00001 0.00000 0.00295 0.00294 0.23498 D20 1.48976 -0.00002 0.00000 -0.00005 -0.00005 1.48970 D21 -1.47321 -0.00001 0.00000 0.00011 0.00011 -1.47310 D22 2.95145 0.00000 0.00000 0.00021 0.00021 2.95166 D23 -0.01151 0.00002 0.00000 0.00037 0.00037 -0.01114 D24 -0.60373 0.00001 0.00000 -0.00002 -0.00002 -0.60375 D25 2.71649 0.00003 0.00000 0.00014 0.00014 2.71663 D26 -0.10548 0.00000 0.00000 -0.00132 -0.00132 -0.10680 D27 0.28771 0.00000 0.00000 -0.00179 -0.00179 0.28592 D28 -1.78573 0.00001 0.00000 0.00002 0.00002 -1.78571 D29 -1.39254 0.00002 0.00000 -0.00045 -0.00045 -1.39299 D30 1.74911 0.00001 0.00000 0.00027 0.00027 1.74938 D31 2.14230 0.00002 0.00000 -0.00020 -0.00020 2.14210 D32 1.47232 0.00001 0.00000 0.00050 0.00050 1.47282 D33 -1.49058 0.00002 0.00000 0.00061 0.00061 -1.48997 D34 0.01116 0.00000 0.00000 0.00000 0.00000 0.01117 D35 -2.95174 0.00002 0.00000 0.00011 0.00011 -2.95163 D36 -2.71759 0.00002 0.00000 0.00031 0.00031 -2.71728 D37 0.60270 0.00003 0.00000 0.00042 0.00042 0.60312 D38 0.00110 0.00000 0.00000 -0.00065 -0.00065 0.00046 D39 2.96624 -0.00001 0.00000 -0.00080 -0.00080 2.96544 D40 -2.96396 0.00002 0.00000 -0.00055 -0.00055 -2.96452 D41 0.00117 0.00000 0.00000 -0.00070 -0.00070 0.00047 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.005283 0.001800 NO RMS Displacement 0.001298 0.001200 NO Predicted change in Energy=-3.286717D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.765718 -2.329007 0.144370 2 6 0 -3.148272 -2.343423 0.172933 3 1 0 -1.208127 -3.269922 0.025110 4 1 0 -1.213974 -1.515200 0.636832 5 1 0 -3.690427 -3.295951 0.077024 6 1 0 -3.695902 -1.541028 0.688167 7 6 0 -3.916388 -1.709861 -1.697741 8 6 0 -1.088558 -1.679401 -1.756290 9 1 0 -0.001567 -1.634857 -1.601349 10 1 0 -4.996829 -1.688575 -1.498384 11 6 0 -1.819147 -0.511758 -1.867135 12 1 0 -1.304378 0.460761 -1.809888 13 6 0 -3.216272 -0.526798 -1.838478 14 1 0 -3.749098 0.434459 -1.760194 15 1 0 -1.454515 -2.624941 -2.184893 16 1 0 -3.548198 -2.647502 -2.141530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382925 0.000000 3 H 1.100206 2.155091 0.000000 4 H 1.099646 2.154684 1.858302 0.000000 5 H 2.154999 1.100200 2.482980 3.101174 0.000000 6 H 2.154585 1.099637 3.101249 2.482593 1.858300 7 C 2.898637 2.119156 3.568849 3.576474 2.390927 8 C 2.119679 2.899181 2.391117 2.402025 3.569874 9 H 2.577131 3.681290 2.602805 2.548275 4.379938 10 H 3.680879 2.576681 4.379036 4.347321 2.602355 11 C 2.711346 3.046875 3.400207 2.764595 3.877264 12 H 3.437261 3.898073 4.158663 3.146274 4.833896 13 C 3.046924 2.711185 3.876898 3.333661 3.400320 14 H 3.898449 3.437238 4.833869 3.996719 4.158699 15 H 2.368521 2.916747 2.315345 3.041631 3.250512 16 H 2.916164 2.368363 3.249257 3.801317 2.315750 6 7 8 9 10 6 H 0.000000 7 C 2.402014 0.000000 8 C 3.576697 2.828600 0.000000 9 H 4.347274 3.916725 1.098881 0.000000 10 H 2.548565 1.098885 3.916782 4.996611 0.000000 11 C 3.333343 2.421273 1.381824 2.153041 3.408598 12 H 3.995851 3.398054 2.151685 2.476372 4.283792 13 C 2.764532 1.381886 2.421243 3.408570 2.153085 14 H 3.146403 2.151743 3.398073 4.283840 2.476419 15 H 3.801731 2.671238 1.100759 1.852524 3.727743 16 H 3.041921 1.100765 2.671228 3.727712 1.852488 11 12 13 14 15 11 C 0.000000 12 H 1.101843 0.000000 13 C 1.397500 2.152075 0.000000 14 H 2.152087 2.445366 1.101838 0.000000 15 H 2.167826 3.112030 2.761521 3.847781 0.000000 16 H 2.761578 3.847859 2.167811 3.111955 2.094254 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455269 -0.693131 -0.251986 2 6 0 1.456807 0.689793 -0.252238 3 1 0 1.999241 -1.243691 0.529954 4 1 0 1.298929 -1.243036 -1.191339 5 1 0 2.002572 1.239287 0.529195 6 1 0 1.301701 1.239555 -1.191868 7 6 0 -0.381856 1.414647 0.512436 8 6 0 -0.385742 -1.413951 0.512304 9 1 0 -0.275771 -2.498063 0.370369 10 1 0 -0.269309 2.498544 0.370840 11 6 0 -1.255851 -0.697196 -0.286827 12 1 0 -1.844417 -1.220268 -1.057569 13 6 0 -1.254139 0.700303 -0.286591 14 1 0 -1.841771 1.225097 -1.056868 15 1 0 -0.090501 -1.047235 1.507303 16 1 0 -0.087607 1.047017 1.507398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761722 3.8583110 2.4541171 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 142.1992411273 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: "D:\Transition states\Tut part 2\TSpt2am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000030 -0.000005 -0.000273 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654687892 A.U. after 11 cycles NFock= 10 Conv=0.19D-08 -V/T= 1.0052 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 -0.000078374 0.000003755 0.000050007 2 6 0.000116880 -0.000004386 0.000068998 3 1 -0.000003475 0.000005867 0.000003319 4 1 0.000003880 -0.000017450 0.000000539 5 1 -0.000011658 0.000001916 -0.000011926 6 1 -0.000018083 -0.000009813 0.000003281 7 6 0.000024629 0.000072587 -0.000064115 8 6 -0.000014104 0.000038323 -0.000024994 9 1 -0.000005170 -0.000001454 0.000009094 10 1 0.000005342 0.000003947 0.000012051 11 6 0.000044967 -0.000036942 -0.000025879 12 1 0.000000541 -0.000001030 -0.000000157 13 6 -0.000068021 -0.000058686 -0.000007967 14 1 -0.000000692 -0.000002919 0.000015570 15 1 0.000006548 0.000007071 -0.000018124 16 1 -0.000003211 -0.000000785 -0.000009698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116880 RMS 0.000033460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075251 RMS 0.000016511 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06047 0.00278 0.00840 0.01031 0.01608 Eigenvalues --- 0.01711 0.01921 0.01942 0.02156 0.02625 Eigenvalues --- 0.02701 0.03246 0.03626 0.03929 0.04624 Eigenvalues --- 0.05939 0.06311 0.07377 0.07901 0.08531 Eigenvalues --- 0.09160 0.09892 0.11081 0.12011 0.12237 Eigenvalues --- 0.14361 0.14923 0.20692 0.25049 0.30168 Eigenvalues --- 0.33213 0.34346 0.35102 0.35154 0.35922 Eigenvalues --- 0.36947 0.37506 0.37831 0.47954 0.73322 Eigenvalues --- 0.75940 0.85155 Eigenvectors required to have negative eigenvalues: D37 A9 D6 D4 A19 1 -0.32756 0.29220 -0.29085 -0.29011 -0.24539 D36 D2 D7 D24 A8 1 -0.23912 0.22572 0.18631 0.18554 -0.17695 RFO step: Lambda0=6.043068893D-08 Lambda=-1.29898759D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027702 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61335 -0.00008 0.00000 -0.00002 -0.00002 2.61333 R2 2.07909 -0.00001 0.00000 0.00001 0.00001 2.07910 R3 2.07803 -0.00003 0.00000 0.00000 0.00000 2.07803 R4 2.07908 0.00000 0.00000 0.00001 0.00001 2.07909 R5 2.07801 0.00000 0.00000 -0.00001 -0.00001 2.07800 R6 4.47556 0.00003 0.00000 0.00059 0.00059 4.47615 R7 4.53917 0.00004 0.00000 0.00038 0.00038 4.53955 R8 4.37613 0.00001 0.00000 -0.00004 -0.00004 4.37610 R9 4.53915 0.00003 0.00000 0.00013 0.00013 4.53928 R10 2.07659 0.00000 0.00000 0.00001 0.00001 2.07660 R11 2.61139 -0.00007 0.00000 -0.00003 -0.00003 2.61136 R12 2.08014 0.00000 0.00000 -0.00001 -0.00001 2.08013 R13 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R14 2.61127 -0.00004 0.00000 0.00005 0.00005 2.61132 R15 2.08013 0.00000 0.00000 0.00001 0.00001 2.08014 R16 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R17 2.64089 0.00003 0.00000 0.00000 0.00000 2.64089 R18 2.08217 0.00000 0.00000 0.00000 0.00000 2.08218 A1 2.09439 0.00000 0.00000 -0.00010 -0.00010 2.09429 A2 2.09448 0.00002 0.00000 0.00004 0.00004 2.09453 A3 2.01216 -0.00001 0.00000 -0.00009 -0.00009 2.01206 A4 2.09425 0.00000 0.00000 0.00004 0.00004 2.09428 A5 2.09433 0.00001 0.00000 0.00014 0.00014 2.09448 A6 1.72134 0.00000 0.00000 0.00027 0.00027 1.72160 A7 2.01217 -0.00001 0.00000 -0.00017 -0.00017 2.01200 A8 2.05723 -0.00002 0.00000 -0.00011 -0.00011 2.05712 A9 1.08086 0.00003 0.00000 -0.00035 -0.00035 1.08050 A10 1.08039 0.00002 0.00000 -0.00001 -0.00001 1.08038 A11 1.47936 -0.00001 0.00000 -0.00044 -0.00044 1.47892 A12 1.56528 0.00001 0.00000 0.00033 0.00033 1.56561 A13 2.01488 -0.00002 0.00000 0.00019 0.00019 2.01507 A14 2.09443 -0.00001 0.00000 -0.00009 -0.00009 2.09434 A15 2.00260 0.00000 0.00000 0.00002 0.00002 2.00262 A16 2.11616 0.00001 0.00000 0.00001 0.00001 2.11617 A17 1.47907 -0.00001 0.00000 -0.00010 -0.00010 1.47897 A18 1.56535 0.00001 0.00000 0.00014 0.00014 1.56549 A19 2.01450 0.00001 0.00000 0.00032 0.00032 2.01482 A20 2.09445 0.00001 0.00000 -0.00005 -0.00005 2.09440 A21 2.00268 0.00000 0.00000 -0.00001 -0.00001 2.00267 A22 2.11629 -0.00001 0.00000 -0.00008 -0.00008 2.11620 A23 2.08822 0.00000 0.00000 -0.00001 -0.00001 2.08821 A24 2.11511 -0.00001 0.00000 -0.00002 -0.00002 2.11509 A25 2.06632 0.00000 0.00000 0.00000 0.00000 2.06632 A26 2.11508 0.00000 0.00000 -0.00001 -0.00001 2.11506 A27 2.08824 -0.00001 0.00000 -0.00003 -0.00003 2.08820 A28 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A29 1.10753 0.00001 0.00000 -0.00021 -0.00021 1.10732 A30 1.40173 0.00001 0.00000 -0.00007 -0.00007 1.40165 D1 0.00067 -0.00001 0.00000 -0.00047 -0.00047 0.00020 D2 2.69744 0.00001 0.00000 -0.00049 -0.00049 2.69695 D3 -1.32886 0.00000 0.00000 -0.00030 -0.00030 -1.32917 D4 -2.69679 -0.00002 0.00000 -0.00006 -0.00006 -2.69684 D5 -0.00002 0.00000 0.00000 -0.00007 -0.00007 -0.00010 D6 2.25686 -0.00001 0.00000 0.00011 0.00011 2.25697 D7 -1.98480 0.00001 0.00000 -0.00023 -0.00023 -1.98503 D8 1.58094 0.00000 0.00000 0.00017 0.00017 1.58111 D9 1.98497 0.00000 0.00000 0.00011 0.00011 1.98508 D10 -1.58148 0.00002 0.00000 0.00015 0.00015 -1.58133 D11 -0.11077 0.00000 0.00000 -0.00031 -0.00031 -0.11108 D12 -2.04117 0.00000 0.00000 0.00039 0.00039 -2.04078 D13 0.24015 0.00000 0.00000 0.00072 0.00072 0.24088 D14 -2.24185 -0.00001 0.00000 0.00007 0.00007 -2.24178 D15 1.94385 -0.00001 0.00000 0.00013 0.00013 1.94398 D16 -0.23574 -0.00001 0.00000 0.00004 0.00004 -0.23570 D17 2.24119 0.00001 0.00000 0.00058 0.00058 2.24177 D18 -1.94455 0.00000 0.00000 0.00048 0.00048 -1.94407 D19 0.23498 0.00000 0.00000 0.00075 0.00075 0.23573 D20 1.48970 0.00000 0.00000 0.00005 0.00005 1.48975 D21 -1.47310 0.00001 0.00000 0.00034 0.00034 -1.47276 D22 2.95166 0.00000 0.00000 -0.00026 -0.00026 2.95140 D23 -0.01114 0.00001 0.00000 0.00003 0.00003 -0.01111 D24 -0.60375 0.00001 0.00000 -0.00042 -0.00042 -0.60417 D25 2.71663 0.00002 0.00000 -0.00012 -0.00012 2.71651 D26 -0.10680 0.00000 0.00000 -0.00033 -0.00033 -0.10713 D27 0.28592 0.00000 0.00000 -0.00047 -0.00047 0.28545 D28 -1.78571 0.00001 0.00000 0.00010 0.00010 -1.78561 D29 -1.39299 0.00001 0.00000 -0.00004 -0.00004 -1.39303 D30 1.74938 0.00000 0.00000 0.00027 0.00027 1.74965 D31 2.14210 0.00000 0.00000 0.00013 0.00013 2.14223 D32 1.47282 0.00000 0.00000 0.00002 0.00002 1.47284 D33 -1.48997 0.00001 0.00000 0.00023 0.00023 -1.48974 D34 0.01117 0.00000 0.00000 0.00005 0.00005 0.01121 D35 -2.95163 0.00001 0.00000 0.00026 0.00026 -2.95137 D36 -2.71728 0.00001 0.00000 0.00047 0.00047 -2.71680 D37 0.60312 0.00002 0.00000 0.00068 0.00068 0.60380 D38 0.00046 0.00001 0.00000 -0.00034 -0.00034 0.00012 D39 2.96544 0.00000 0.00000 -0.00063 -0.00063 2.96481 D40 -2.96452 0.00001 0.00000 -0.00013 -0.00013 -2.96465 D41 0.00047 0.00000 0.00000 -0.00042 -0.00042 0.00005 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000886 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-3.473436D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3829 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.1002 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0996 -DE/DX = 0.0 ! ! R4 R(2,5) 1.1002 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0996 -DE/DX = 0.0 ! ! R6 R(2,16) 2.3684 -DE/DX = 0.0 ! ! R7 R(4,8) 2.402 -DE/DX = 0.0 ! ! R8 R(5,16) 2.3158 -DE/DX = 0.0 ! ! R9 R(6,7) 2.402 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0989 -DE/DX = 0.0 ! ! R11 R(7,13) 1.3819 -DE/DX = -0.0001 ! ! R12 R(7,16) 1.1008 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R14 R(8,11) 1.3818 -DE/DX = 0.0 ! ! R15 R(8,15) 1.1008 -DE/DX = 0.0 ! ! R16 R(11,12) 1.1018 -DE/DX = 0.0 ! ! R17 R(11,13) 1.3975 -DE/DX = 0.0 ! ! R18 R(13,14) 1.1018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9996 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0051 -DE/DX = 0.0 ! ! A3 A(3,1,4) 115.2881 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.9915 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.9965 -DE/DX = 0.0 ! ! A6 A(1,2,16) 98.6252 -DE/DX = 0.0 ! ! A7 A(5,2,6) 115.2891 -DE/DX = 0.0 ! ! A8 A(6,2,16) 117.8707 -DE/DX = 0.0 ! ! A9 A(1,4,8) 61.9287 -DE/DX = 0.0 ! ! A10 A(2,6,7) 61.9019 -DE/DX = 0.0 ! ! A11 A(6,7,10) 84.7609 -DE/DX = 0.0 ! ! A12 A(6,7,13) 89.6838 -DE/DX = 0.0 ! ! A13 A(6,7,16) 115.4441 -DE/DX = 0.0 ! ! A14 A(10,7,13) 120.0018 -DE/DX = 0.0 ! ! A15 A(10,7,16) 114.7407 -DE/DX = 0.0 ! ! A16 A(13,7,16) 121.2471 -DE/DX = 0.0 ! ! A17 A(4,8,9) 84.7444 -DE/DX = 0.0 ! ! A18 A(4,8,11) 89.6877 -DE/DX = 0.0 ! ! A19 A(4,8,15) 115.4224 -DE/DX = 0.0 ! ! A20 A(9,8,11) 120.0033 -DE/DX = 0.0 ! ! A21 A(9,8,15) 114.7451 -DE/DX = 0.0 ! ! A22 A(11,8,15) 121.2543 -DE/DX = 0.0 ! ! A23 A(8,11,12) 119.6464 -DE/DX = 0.0 ! ! A24 A(8,11,13) 121.187 -DE/DX = 0.0 ! ! A25 A(12,11,13) 118.3917 -DE/DX = 0.0 ! ! A26 A(7,13,11) 121.1851 -DE/DX = 0.0 ! ! A27 A(7,13,14) 119.6471 -DE/DX = 0.0 ! ! A28 A(11,13,14) 118.3931 -DE/DX = 0.0 ! ! A29 A(2,16,7) 63.4568 -DE/DX = 0.0 ! ! A30 A(5,16,7) 80.313 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.0386 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 154.5519 -DE/DX = 0.0 ! ! D3 D(3,1,2,16) -76.1381 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -154.5145 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -0.0013 -DE/DX = 0.0 ! ! D6 D(4,1,2,16) 129.3087 -DE/DX = 0.0 ! ! D7 D(2,1,4,8) -113.7208 -DE/DX = 0.0 ! ! D8 D(3,1,4,8) 90.5813 -DE/DX = 0.0 ! ! D9 D(1,2,6,7) 113.7302 -DE/DX = 0.0 ! ! D10 D(5,2,6,7) -90.6121 -DE/DX = 0.0 ! ! D11 D(16,2,6,7) -6.3464 -DE/DX = 0.0 ! ! D12 D(1,2,16,7) -116.9503 -DE/DX = 0.0 ! ! D13 D(6,2,16,7) 13.7598 -DE/DX = 0.0 ! ! D14 D(1,4,8,9) -128.4486 -DE/DX = 0.0 ! ! D15 D(1,4,8,11) 111.3746 -DE/DX = 0.0 ! ! D16 D(1,4,8,15) -13.507 -DE/DX = 0.0 ! ! D17 D(2,6,7,10) 128.4109 -DE/DX = 0.0 ! ! D18 D(2,6,7,13) -111.4144 -DE/DX = 0.0 ! ! D19 D(2,6,7,16) 13.4636 -DE/DX = 0.0 ! ! D20 D(6,7,13,11) 85.3538 -DE/DX = 0.0 ! ! D21 D(6,7,13,14) -84.4023 -DE/DX = 0.0 ! ! D22 D(10,7,13,11) 169.1176 -DE/DX = 0.0 ! ! D23 D(10,7,13,14) -0.6385 -DE/DX = 0.0 ! ! D24 D(16,7,13,11) -34.5924 -DE/DX = 0.0 ! ! D25 D(16,7,13,14) 155.6516 -DE/DX = 0.0 ! ! D26 D(6,7,16,2) -6.1192 -DE/DX = 0.0 ! ! D27 D(6,7,16,5) 16.382 -DE/DX = 0.0 ! ! D28 D(10,7,16,2) -102.3137 -DE/DX = 0.0 ! ! D29 D(10,7,16,5) -79.8125 -DE/DX = 0.0 ! ! D30 D(13,7,16,2) 100.2321 -DE/DX = 0.0 ! ! D31 D(13,7,16,5) 122.7333 -DE/DX = 0.0 ! ! D32 D(4,8,11,12) 84.3865 -DE/DX = 0.0 ! ! D33 D(4,8,11,13) -85.3688 -DE/DX = 0.0 ! ! D34 D(9,8,11,12) 0.6397 -DE/DX = 0.0 ! ! D35 D(9,8,11,13) -169.1157 -DE/DX = 0.0 ! ! D36 D(15,8,11,12) -155.6884 -DE/DX = 0.0 ! ! D37 D(15,8,11,13) 34.5562 -DE/DX = 0.0 ! ! D38 D(8,11,13,7) 0.0261 -DE/DX = 0.0 ! ! D39 D(8,11,13,14) 169.9071 -DE/DX = 0.0 ! ! D40 D(12,11,13,7) -169.8543 -DE/DX = 0.0 ! ! D41 D(12,11,13,14) 0.0267 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.765718 -2.329007 0.144370 2 6 0 -3.148272 -2.343423 0.172933 3 1 0 -1.208127 -3.269922 0.025110 4 1 0 -1.213974 -1.515200 0.636832 5 1 0 -3.690427 -3.295951 0.077024 6 1 0 -3.695902 -1.541028 0.688167 7 6 0 -3.916388 -1.709861 -1.697741 8 6 0 -1.088558 -1.679401 -1.756290 9 1 0 -0.001567 -1.634857 -1.601349 10 1 0 -4.996829 -1.688575 -1.498384 11 6 0 -1.819147 -0.511758 -1.867135 12 1 0 -1.304378 0.460761 -1.809888 13 6 0 -3.216272 -0.526798 -1.838478 14 1 0 -3.749098 0.434459 -1.760194 15 1 0 -1.454515 -2.624941 -2.184893 16 1 0 -3.548198 -2.647502 -2.141530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382925 0.000000 3 H 1.100206 2.155091 0.000000 4 H 1.099646 2.154684 1.858302 0.000000 5 H 2.154999 1.100200 2.482980 3.101174 0.000000 6 H 2.154585 1.099637 3.101249 2.482593 1.858300 7 C 2.898637 2.119156 3.568849 3.576474 2.390927 8 C 2.119679 2.899181 2.391117 2.402025 3.569874 9 H 2.577131 3.681290 2.602805 2.548275 4.379938 10 H 3.680879 2.576681 4.379036 4.347321 2.602355 11 C 2.711346 3.046875 3.400207 2.764595 3.877264 12 H 3.437261 3.898073 4.158663 3.146274 4.833896 13 C 3.046924 2.711185 3.876898 3.333661 3.400320 14 H 3.898449 3.437238 4.833869 3.996719 4.158699 15 H 2.368521 2.916747 2.315345 3.041631 3.250512 16 H 2.916164 2.368363 3.249257 3.801317 2.315750 6 7 8 9 10 6 H 0.000000 7 C 2.402014 0.000000 8 C 3.576697 2.828600 0.000000 9 H 4.347274 3.916725 1.098881 0.000000 10 H 2.548565 1.098885 3.916782 4.996611 0.000000 11 C 3.333343 2.421273 1.381824 2.153041 3.408598 12 H 3.995851 3.398054 2.151685 2.476372 4.283792 13 C 2.764532 1.381886 2.421243 3.408570 2.153085 14 H 3.146403 2.151743 3.398073 4.283840 2.476419 15 H 3.801731 2.671238 1.100759 1.852524 3.727743 16 H 3.041921 1.100765 2.671228 3.727712 1.852488 11 12 13 14 15 11 C 0.000000 12 H 1.101843 0.000000 13 C 1.397500 2.152075 0.000000 14 H 2.152087 2.445366 1.101838 0.000000 15 H 2.167826 3.112030 2.761521 3.847781 0.000000 16 H 2.761578 3.847859 2.167811 3.111955 2.094254 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455269 -0.693131 -0.251986 2 6 0 1.456807 0.689793 -0.252238 3 1 0 1.999241 -1.243691 0.529954 4 1 0 1.298929 -1.243036 -1.191339 5 1 0 2.002572 1.239287 0.529195 6 1 0 1.301701 1.239555 -1.191868 7 6 0 -0.381856 1.414647 0.512436 8 6 0 -0.385742 -1.413951 0.512304 9 1 0 -0.275771 -2.498063 0.370369 10 1 0 -0.269309 2.498544 0.370840 11 6 0 -1.255851 -0.697196 -0.286827 12 1 0 -1.844417 -1.220268 -1.057569 13 6 0 -1.254139 0.700303 -0.286591 14 1 0 -1.841771 1.225097 -1.056868 15 1 0 -0.090501 -1.047235 1.507303 16 1 0 -0.087607 1.047017 1.507398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761722 3.8583110 2.4541171 ********************************************************************** 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 -- -1.36475 -1.17079 -1.10552 -0.89141 -0.80925 Alpha occ. eigenvalues -- -0.68410 -0.61838 -0.58401 -0.53129 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46887 -0.45568 -0.43863 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32393 Alpha virt. eigenvalues -- 0.02314 0.03379 0.10686 0.15320 0.15513 Alpha virt. eigenvalues -- 0.16102 0.16359 0.16855 0.16978 0.18786 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20547 0.20737 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212225 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.212145 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.895358 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.891978 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895353 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891992 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169107 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169200 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897593 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897605 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.165079 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878535 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 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 C 4.165168 0.000000 0.000000 0.000000 14 H 0.000000 0.878534 0.000000 0.000000 15 H 0.000000 0.000000 0.890052 0.000000 16 H 0.000000 0.000000 0.000000 0.890074 Mulliken charges: 1 1 C -0.212225 2 C -0.212145 3 H 0.104642 4 H 0.108022 5 H 0.104647 6 H 0.108008 7 C -0.169107 8 C -0.169200 9 H 0.102407 10 H 0.102395 11 C -0.165079 12 H 0.121465 13 C -0.165168 14 H 0.121466 15 H 0.109948 16 H 0.109926 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000439 2 C 0.000509 7 C 0.043213 8 C 0.043155 11 C -0.043614 13 C -0.043702 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5455 Y= -0.0006 Z= 0.1269 Tot= 0.5601 N-N= 1.421992411273D+02 E-N=-2.403662693463D+02 KE=-2.140080374532D+01 1|1| IMPERIAL COLLEGE-CHWS-139|FTS|RAM1|ZDO|C6H10|JB713|11-Dec-2015|0| |# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,-1.7657179782,-2.3290066008,0.1443 696502|C,-3.1482724124,-2.34342278,0.1729327743|H,-1.2081267612,-3.269 9220727,0.0251103561|H,-1.2139741573,-1.5152003036,0.6368324677|H,-3.6 90427415,-3.295950698,0.0770243501|H,-3.6959021153,-1.5410284145,0.688 1666067|C,-3.9163880982,-1.7098610702,-1.6977408941|C,-1.0885577297,-1 .679401075,-1.7562899686|H,-0.0015674901,-1.6348567052,-1.6013491163|H ,-4.9968290743,-1.6885750734,-1.498383545|C,-1.8191469693,-0.511758379 5,-1.8671354715|H,-1.3043784287,0.4607613097,-1.8098878998|C,-3.216272 2121,-0.5267977812,-1.8384776652|H,-3.7490984697,0.4344592818,-1.76019 44761|H,-1.45451458,-2.6249411477,-2.1848930955|H,-3.5481981285,-2.647 5021599,-2.1415300231||Version=EM64W-G09RevD.01|State=1-A|HF=0.1116547 |RMSD=1.925e-009|RMSF=3.346e-005|Dipole=0.0045119,-0.1792551,0.1280853 |PG=C01 [X(C6H10)]||@ ERROR IS THE FORCE THAT WELDS MEN TOGETHER.... TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 1 minutes 51.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 11:26:30 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "D:\Transition states\Tut part 2\TSpt2am1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.7657179782,-2.3290066008,0.1443696502 C,0,-3.1482724124,-2.34342278,0.1729327743 H,0,-1.2081267612,-3.2699220727,0.0251103561 H,0,-1.2139741573,-1.5152003036,0.6368324677 H,0,-3.690427415,-3.295950698,0.0770243501 H,0,-3.6959021153,-1.5410284145,0.6881666067 C,0,-3.9163880982,-1.7098610702,-1.6977408941 C,0,-1.0885577297,-1.679401075,-1.7562899686 H,0,-0.0015674901,-1.6348567052,-1.6013491163 H,0,-4.9968290743,-1.6885750734,-1.498383545 C,0,-1.8191469693,-0.5117583795,-1.8671354715 H,0,-1.3043784287,0.4607613097,-1.8098878998 C,0,-3.2162722121,-0.5267977812,-1.8384776652 H,0,-3.7490984697,0.4344592818,-1.7601944761 H,0,-1.45451458,-2.6249411477,-2.1848930955 H,0,-3.5481981285,-2.6475021599,-2.1415300231 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3829 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1002 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0996 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.1002 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0996 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.3684 calculate D2E/DX2 analytically ! ! R7 R(4,8) 2.402 calculate D2E/DX2 analytically ! ! R8 R(5,16) 2.3158 calculate D2E/DX2 analytically ! ! R9 R(6,7) 2.402 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(7,13) 1.3819 calculate D2E/DX2 analytically ! ! R12 R(7,16) 1.1008 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(8,15) 1.1008 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.1018 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.3975 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.1018 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.9996 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0051 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 115.2881 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 119.9915 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.9965 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 98.6252 calculate D2E/DX2 analytically ! ! A7 A(5,2,6) 115.2891 calculate D2E/DX2 analytically ! ! A8 A(6,2,16) 117.8707 calculate D2E/DX2 analytically ! ! A9 A(1,4,8) 61.9287 calculate D2E/DX2 analytically ! ! A10 A(2,6,7) 61.9019 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 84.7609 calculate D2E/DX2 analytically ! ! A12 A(6,7,13) 89.6838 calculate D2E/DX2 analytically ! ! A13 A(6,7,16) 115.4441 calculate D2E/DX2 analytically ! ! A14 A(10,7,13) 120.0018 calculate D2E/DX2 analytically ! ! A15 A(10,7,16) 114.7407 calculate D2E/DX2 analytically ! ! A16 A(13,7,16) 121.2471 calculate D2E/DX2 analytically ! ! A17 A(4,8,9) 84.7444 calculate D2E/DX2 analytically ! ! A18 A(4,8,11) 89.6877 calculate D2E/DX2 analytically ! ! A19 A(4,8,15) 115.4224 calculate D2E/DX2 analytically ! ! A20 A(9,8,11) 120.0033 calculate D2E/DX2 analytically ! ! A21 A(9,8,15) 114.7451 calculate D2E/DX2 analytically ! ! A22 A(11,8,15) 121.2543 calculate D2E/DX2 analytically ! ! A23 A(8,11,12) 119.6464 calculate D2E/DX2 analytically ! ! A24 A(8,11,13) 121.187 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 118.3917 calculate D2E/DX2 analytically ! ! A26 A(7,13,11) 121.1851 calculate D2E/DX2 analytically ! ! A27 A(7,13,14) 119.6471 calculate D2E/DX2 analytically ! ! A28 A(11,13,14) 118.3931 calculate D2E/DX2 analytically ! ! A29 A(2,16,7) 63.4568 calculate D2E/DX2 analytically ! ! A30 A(5,16,7) 80.313 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 0.0386 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 154.5519 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,16) -76.1381 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) -154.5145 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) -0.0013 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,16) 129.3087 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,8) -113.7208 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,8) 90.5813 calculate D2E/DX2 analytically ! ! D9 D(1,2,6,7) 113.7302 calculate D2E/DX2 analytically ! ! D10 D(5,2,6,7) -90.6121 calculate D2E/DX2 analytically ! ! D11 D(16,2,6,7) -6.3464 calculate D2E/DX2 analytically ! ! D12 D(1,2,16,7) -116.9503 calculate D2E/DX2 analytically ! ! D13 D(6,2,16,7) 13.7598 calculate D2E/DX2 analytically ! ! D14 D(1,4,8,9) -128.4486 calculate D2E/DX2 analytically ! ! D15 D(1,4,8,11) 111.3746 calculate D2E/DX2 analytically ! ! D16 D(1,4,8,15) -13.507 calculate D2E/DX2 analytically ! ! D17 D(2,6,7,10) 128.4109 calculate D2E/DX2 analytically ! ! D18 D(2,6,7,13) -111.4144 calculate D2E/DX2 analytically ! ! D19 D(2,6,7,16) 13.4636 calculate D2E/DX2 analytically ! ! D20 D(6,7,13,11) 85.3538 calculate D2E/DX2 analytically ! ! D21 D(6,7,13,14) -84.4023 calculate D2E/DX2 analytically ! ! D22 D(10,7,13,11) 169.1176 calculate D2E/DX2 analytically ! ! D23 D(10,7,13,14) -0.6385 calculate D2E/DX2 analytically ! ! D24 D(16,7,13,11) -34.5924 calculate D2E/DX2 analytically ! ! D25 D(16,7,13,14) 155.6516 calculate D2E/DX2 analytically ! ! D26 D(6,7,16,2) -6.1192 calculate D2E/DX2 analytically ! ! D27 D(6,7,16,5) 16.382 calculate D2E/DX2 analytically ! ! D28 D(10,7,16,2) -102.3137 calculate D2E/DX2 analytically ! ! D29 D(10,7,16,5) -79.8125 calculate D2E/DX2 analytically ! ! D30 D(13,7,16,2) 100.2321 calculate D2E/DX2 analytically ! ! D31 D(13,7,16,5) 122.7333 calculate D2E/DX2 analytically ! ! D32 D(4,8,11,12) 84.3865 calculate D2E/DX2 analytically ! ! D33 D(4,8,11,13) -85.3688 calculate D2E/DX2 analytically ! ! D34 D(9,8,11,12) 0.6397 calculate D2E/DX2 analytically ! ! D35 D(9,8,11,13) -169.1157 calculate D2E/DX2 analytically ! ! D36 D(15,8,11,12) -155.6884 calculate D2E/DX2 analytically ! ! D37 D(15,8,11,13) 34.5562 calculate D2E/DX2 analytically ! ! D38 D(8,11,13,7) 0.0261 calculate D2E/DX2 analytically ! ! D39 D(8,11,13,14) 169.9071 calculate D2E/DX2 analytically ! ! D40 D(12,11,13,7) -169.8543 calculate D2E/DX2 analytically ! ! D41 D(12,11,13,14) 0.0267 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.765718 -2.329007 0.144370 2 6 0 -3.148272 -2.343423 0.172933 3 1 0 -1.208127 -3.269922 0.025110 4 1 0 -1.213974 -1.515200 0.636832 5 1 0 -3.690427 -3.295951 0.077024 6 1 0 -3.695902 -1.541028 0.688167 7 6 0 -3.916388 -1.709861 -1.697741 8 6 0 -1.088558 -1.679401 -1.756290 9 1 0 -0.001567 -1.634857 -1.601349 10 1 0 -4.996829 -1.688575 -1.498384 11 6 0 -1.819147 -0.511758 -1.867135 12 1 0 -1.304378 0.460761 -1.809888 13 6 0 -3.216272 -0.526798 -1.838478 14 1 0 -3.749098 0.434459 -1.760194 15 1 0 -1.454515 -2.624941 -2.184893 16 1 0 -3.548198 -2.647502 -2.141530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382925 0.000000 3 H 1.100206 2.155091 0.000000 4 H 1.099646 2.154684 1.858302 0.000000 5 H 2.154999 1.100200 2.482980 3.101174 0.000000 6 H 2.154585 1.099637 3.101249 2.482593 1.858300 7 C 2.898637 2.119156 3.568849 3.576474 2.390927 8 C 2.119679 2.899181 2.391117 2.402025 3.569874 9 H 2.577131 3.681290 2.602805 2.548275 4.379938 10 H 3.680879 2.576681 4.379036 4.347321 2.602355 11 C 2.711346 3.046875 3.400207 2.764595 3.877264 12 H 3.437261 3.898073 4.158663 3.146274 4.833896 13 C 3.046924 2.711185 3.876898 3.333661 3.400320 14 H 3.898449 3.437238 4.833869 3.996719 4.158699 15 H 2.368521 2.916747 2.315345 3.041631 3.250512 16 H 2.916164 2.368363 3.249257 3.801317 2.315750 6 7 8 9 10 6 H 0.000000 7 C 2.402014 0.000000 8 C 3.576697 2.828600 0.000000 9 H 4.347274 3.916725 1.098881 0.000000 10 H 2.548565 1.098885 3.916782 4.996611 0.000000 11 C 3.333343 2.421273 1.381824 2.153041 3.408598 12 H 3.995851 3.398054 2.151685 2.476372 4.283792 13 C 2.764532 1.381886 2.421243 3.408570 2.153085 14 H 3.146403 2.151743 3.398073 4.283840 2.476419 15 H 3.801731 2.671238 1.100759 1.852524 3.727743 16 H 3.041921 1.100765 2.671228 3.727712 1.852488 11 12 13 14 15 11 C 0.000000 12 H 1.101843 0.000000 13 C 1.397500 2.152075 0.000000 14 H 2.152087 2.445366 1.101838 0.000000 15 H 2.167826 3.112030 2.761521 3.847781 0.000000 16 H 2.761578 3.847859 2.167811 3.111955 2.094254 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455269 -0.693131 -0.251986 2 6 0 1.456807 0.689793 -0.252238 3 1 0 1.999241 -1.243691 0.529954 4 1 0 1.298929 -1.243036 -1.191339 5 1 0 2.002572 1.239287 0.529195 6 1 0 1.301701 1.239555 -1.191868 7 6 0 -0.381856 1.414647 0.512436 8 6 0 -0.385742 -1.413951 0.512304 9 1 0 -0.275771 -2.498063 0.370369 10 1 0 -0.269309 2.498544 0.370840 11 6 0 -1.255851 -0.697196 -0.286827 12 1 0 -1.844417 -1.220268 -1.057569 13 6 0 -1.254139 0.700303 -0.286591 14 1 0 -1.841771 1.225097 -1.056868 15 1 0 -0.090501 -1.047235 1.507303 16 1 0 -0.087607 1.047017 1.507398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761722 3.8583110 2.4541171 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 142.1992411273 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: "D:\Transition states\Tut part 2\TSpt2am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654687893 A.U. after 2 cycles NFock= 1 Conv=0.24D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.76D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.26D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.14D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=3.24D-08 Max=3.21D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.69D-09 Max=6.99D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36475 -1.17079 -1.10552 -0.89141 -0.80925 Alpha occ. eigenvalues -- -0.68410 -0.61838 -0.58401 -0.53129 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46887 -0.45568 -0.43863 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32393 Alpha virt. eigenvalues -- 0.02314 0.03379 0.10686 0.15320 0.15513 Alpha virt. eigenvalues -- 0.16102 0.16359 0.16855 0.16978 0.18786 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20547 0.20737 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212225 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.212145 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.895358 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.891978 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895353 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891992 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169107 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169200 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897593 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897605 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.165079 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878535 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 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 C 4.165168 0.000000 0.000000 0.000000 14 H 0.000000 0.878534 0.000000 0.000000 15 H 0.000000 0.000000 0.890052 0.000000 16 H 0.000000 0.000000 0.000000 0.890074 Mulliken charges: 1 1 C -0.212225 2 C -0.212145 3 H 0.104642 4 H 0.108022 5 H 0.104647 6 H 0.108008 7 C -0.169107 8 C -0.169200 9 H 0.102407 10 H 0.102395 11 C -0.165079 12 H 0.121465 13 C -0.165168 14 H 0.121466 15 H 0.109948 16 H 0.109926 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000439 2 C 0.000509 7 C 0.043213 8 C 0.043155 11 C -0.043614 13 C -0.043702 APT charges: 1 1 C -0.129166 2 C -0.129177 3 H 0.064679 4 H 0.052467 5 H 0.064706 6 H 0.052444 7 C -0.032743 8 C -0.032964 9 H 0.067391 10 H 0.067393 11 C -0.168865 12 H 0.101517 13 C -0.169090 14 H 0.101547 15 H 0.044939 16 H 0.044885 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012020 2 C -0.012027 7 C 0.079534 8 C 0.079366 11 C -0.067348 13 C -0.067543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5455 Y= -0.0006 Z= 0.1269 Tot= 0.5601 N-N= 1.421992411273D+02 E-N=-2.403662693467D+02 KE=-2.140080374528D+01 Exact polarizability: 66.747 0.010 74.367 8.406 -0.012 41.024 Approx polarizability: 55.331 0.007 63.277 7.315 -0.011 28.364 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -955.7297 -4.0167 -2.3271 -0.0032 0.0082 0.0609 Low frequencies --- 5.3921 147.3448 246.6218 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3317530 1.4053529 1.2381170 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -955.7297 147.3447 246.6218 Red. masses -- 6.2259 1.9529 4.8527 Frc consts -- 3.3506 0.0250 0.1739 IR Inten -- 5.6502 0.2692 0.3406 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.13 -0.12 0.06 0.02 0.17 -0.03 0.23 -0.03 2 6 0.29 -0.13 -0.12 -0.06 0.02 -0.17 0.03 0.23 0.03 3 1 -0.21 -0.06 0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 4 1 -0.22 -0.06 0.09 0.21 -0.23 0.29 -0.19 0.27 -0.02 5 1 -0.21 0.06 0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 6 1 -0.22 0.06 0.09 -0.21 -0.23 -0.29 0.20 0.27 0.02 7 6 -0.31 0.09 0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 8 6 -0.31 -0.09 0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 9 1 -0.08 -0.05 0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 10 1 -0.08 0.05 0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 11 6 0.03 -0.09 0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 12 1 0.12 0.05 -0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 13 6 0.03 0.09 0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 14 1 0.12 -0.05 -0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 15 1 0.27 0.08 -0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 16 1 0.27 -0.08 -0.16 0.10 -0.12 0.02 0.07 -0.14 -0.02 4 5 6 A A A Frequencies -- 272.4630 389.7135 422.0507 Red. masses -- 2.8235 2.8260 2.0642 Frc consts -- 0.1235 0.2529 0.2166 IR Inten -- 0.4659 0.0431 2.4986 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.07 -0.09 0.00 0.02 0.12 -0.02 -0.02 2 6 0.13 0.00 0.07 -0.09 0.00 0.02 -0.12 -0.02 0.02 3 1 0.03 0.01 0.14 -0.07 0.01 0.01 0.17 0.04 -0.02 4 1 0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.05 -0.02 5 1 0.03 -0.01 0.14 -0.07 -0.01 0.01 -0.17 0.04 0.02 6 1 0.25 0.00 0.06 -0.05 -0.01 0.00 -0.20 -0.05 0.02 7 6 0.03 0.03 -0.16 -0.01 0.24 -0.05 -0.04 0.00 0.05 8 6 0.03 -0.03 -0.16 -0.01 -0.24 -0.05 0.04 0.00 -0.05 9 1 0.05 -0.01 -0.29 -0.08 -0.21 -0.33 -0.09 -0.01 -0.07 10 1 0.05 0.01 -0.29 -0.08 0.21 -0.33 0.09 -0.01 0.07 11 6 -0.17 0.00 0.08 0.10 0.00 0.06 -0.11 0.03 0.12 12 1 -0.38 0.02 0.23 0.11 0.12 -0.04 -0.39 0.00 0.35 13 6 -0.17 0.00 0.08 0.10 0.00 0.06 0.11 0.03 -0.12 14 1 -0.38 -0.02 0.23 0.11 -0.12 -0.04 0.39 -0.01 -0.35 15 1 0.12 -0.12 -0.14 0.01 -0.47 0.02 0.28 -0.02 -0.12 16 1 0.12 0.12 -0.14 0.02 0.47 0.02 -0.28 -0.02 0.12 7 8 9 A A A Frequencies -- 506.1717 629.6341 685.4087 Red. masses -- 3.5546 2.0824 1.0989 Frc consts -- 0.5366 0.4864 0.3042 IR Inten -- 0.8514 0.5510 1.2936 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.04 -0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 2 6 -0.26 -0.04 0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 3 1 0.24 -0.03 -0.11 0.03 -0.01 -0.03 -0.38 0.11 0.29 4 1 0.24 -0.02 -0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 5 1 -0.24 -0.03 0.11 -0.03 -0.01 0.03 -0.38 -0.11 0.29 6 1 -0.24 -0.02 0.10 0.03 0.01 0.00 0.48 0.11 -0.06 7 6 0.13 0.00 -0.08 -0.02 -0.07 -0.07 0.00 0.00 0.01 8 6 -0.13 0.00 0.08 0.01 -0.07 0.07 0.00 0.00 0.01 9 1 -0.15 -0.01 0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 10 1 0.15 -0.01 -0.24 0.13 -0.05 0.31 0.00 0.00 0.05 11 6 0.07 0.02 -0.09 0.11 0.11 0.12 0.01 0.00 0.02 12 1 0.25 0.06 -0.25 0.24 0.03 0.06 0.03 0.00 0.00 13 6 -0.07 0.02 0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 14 1 -0.25 0.07 0.25 -0.24 0.03 -0.06 0.03 0.00 0.00 15 1 -0.02 0.18 -0.02 0.08 -0.48 0.19 -0.01 0.03 0.01 16 1 0.02 0.18 0.02 -0.09 -0.48 -0.19 -0.01 -0.03 0.01 10 11 12 A A A Frequencies -- 729.3777 816.7058 876.2939 Red. masses -- 1.1436 1.2525 1.0229 Frc consts -- 0.3585 0.4922 0.4628 IR Inten -- 20.2836 0.3667 0.3683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.04 0.01 0.02 -0.01 0.00 -0.02 2 6 -0.02 0.00 0.02 0.04 0.01 -0.02 -0.01 0.00 -0.02 3 1 0.00 0.02 0.02 -0.04 0.03 0.04 0.23 0.42 0.13 4 1 0.01 -0.01 0.02 -0.04 -0.02 0.04 -0.09 -0.42 0.26 5 1 0.00 -0.02 0.02 0.04 0.03 -0.04 0.23 -0.42 0.13 6 1 0.01 0.01 0.02 0.04 -0.02 -0.03 -0.09 0.42 0.26 7 6 0.00 0.03 -0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 8 6 0.00 -0.03 -0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 9 1 -0.35 -0.11 0.30 -0.44 -0.13 0.30 0.01 0.00 -0.02 10 1 -0.35 0.11 0.30 0.44 -0.13 -0.30 0.01 0.00 -0.02 11 6 0.05 0.00 -0.04 0.07 0.02 -0.02 -0.01 0.00 0.00 12 1 -0.31 -0.03 0.26 -0.04 0.01 0.07 0.03 0.00 -0.03 13 6 0.05 0.00 -0.04 -0.07 0.02 0.03 -0.01 0.00 0.00 14 1 -0.31 0.03 0.26 0.04 0.01 -0.07 0.03 0.00 -0.03 15 1 0.25 0.14 -0.15 0.36 0.12 -0.18 0.04 -0.01 -0.01 16 1 0.25 -0.14 -0.15 -0.36 0.12 0.18 0.04 0.01 -0.01 13 14 15 A A A Frequencies -- 916.2570 923.2494 938.5239 Red. masses -- 1.2135 1.1536 1.0716 Frc consts -- 0.6002 0.5793 0.5561 IR Inten -- 2.0294 29.4573 0.9496 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.03 0.00 0.01 -0.01 -0.02 0.00 -0.05 2 6 0.05 0.04 -0.03 0.00 -0.01 -0.01 0.02 0.00 0.05 3 1 0.29 0.05 -0.13 -0.08 0.01 0.04 -0.42 -0.03 0.22 4 1 0.27 0.00 -0.09 -0.09 -0.04 0.03 0.49 0.04 -0.14 5 1 0.29 -0.05 -0.13 -0.08 -0.01 0.04 0.42 -0.03 -0.22 6 1 0.27 0.00 -0.09 -0.09 0.04 0.03 -0.49 0.04 0.14 7 6 -0.03 0.01 0.04 -0.02 0.01 0.03 0.00 0.00 -0.01 8 6 -0.03 -0.01 0.04 -0.02 -0.01 0.03 0.00 0.00 0.01 9 1 -0.32 -0.05 0.02 0.37 0.05 -0.13 -0.01 -0.01 0.03 10 1 -0.32 0.05 0.02 0.37 -0.05 -0.13 0.01 -0.01 -0.03 11 6 -0.01 0.03 -0.02 0.05 -0.01 -0.05 0.01 0.00 0.01 12 1 -0.07 -0.02 0.06 -0.38 -0.05 0.32 0.01 -0.02 0.03 13 6 -0.01 -0.03 -0.02 0.05 0.01 -0.05 -0.01 0.00 -0.01 14 1 -0.07 0.02 0.06 -0.38 0.05 0.32 -0.01 -0.02 -0.03 15 1 -0.34 -0.20 0.20 -0.25 -0.01 0.10 -0.05 0.00 0.02 16 1 -0.34 0.20 0.19 -0.25 0.01 0.10 0.06 0.00 -0.03 16 17 18 A A A Frequencies -- 984.3701 992.5054 1046.3594 Red. masses -- 1.4588 1.2843 1.0831 Frc consts -- 0.8328 0.7454 0.6987 IR Inten -- 4.6278 2.4702 1.3671 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 2 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 3 1 -0.01 -0.02 0.00 0.12 0.03 -0.06 0.32 0.06 -0.17 4 1 -0.04 0.00 0.00 0.07 0.01 -0.03 0.26 0.12 -0.11 5 1 0.01 -0.02 0.00 0.12 -0.03 -0.06 -0.32 0.07 0.17 6 1 0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.11 7 6 0.02 -0.01 -0.02 0.01 0.09 -0.04 -0.03 0.00 0.01 8 6 -0.02 -0.01 0.02 0.01 -0.09 -0.04 0.03 0.00 -0.01 9 1 0.15 0.02 -0.06 0.26 -0.11 0.42 -0.27 -0.06 0.16 10 1 -0.15 0.02 0.06 0.26 0.11 0.42 0.27 -0.06 -0.16 11 6 0.11 0.02 -0.08 -0.03 -0.03 0.02 -0.01 0.00 0.00 12 1 -0.49 -0.04 0.42 0.02 0.13 -0.12 -0.04 0.02 0.01 13 6 -0.11 0.02 0.08 -0.03 0.03 0.02 0.01 0.00 0.00 14 1 0.49 -0.05 -0.42 0.02 -0.13 -0.12 0.04 0.02 -0.01 15 1 -0.17 -0.02 0.07 -0.29 0.29 -0.06 -0.36 -0.10 0.15 16 1 0.17 -0.02 -0.07 -0.29 -0.29 -0.06 0.36 -0.10 -0.15 19 20 21 A A A Frequencies -- 1088.4865 1100.6021 1101.0954 Red. masses -- 1.5750 1.2088 1.3579 Frc consts -- 1.0994 0.8627 0.9700 IR Inten -- 0.1031 34.9124 0.4950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.01 -0.05 -0.01 0.02 0.07 0.01 -0.02 2 6 0.04 -0.01 -0.01 -0.03 0.00 0.02 -0.08 0.02 0.03 3 1 0.12 0.04 -0.06 0.34 0.10 -0.17 -0.24 -0.09 0.11 4 1 0.20 0.01 -0.04 0.38 0.11 -0.12 -0.26 -0.03 0.06 5 1 -0.12 0.04 0.06 0.28 -0.08 -0.14 0.31 -0.11 -0.15 6 1 -0.19 0.01 0.04 0.32 -0.10 -0.10 0.34 -0.05 -0.09 7 6 0.04 0.09 -0.05 -0.06 0.01 0.04 -0.06 0.06 0.03 8 6 -0.04 0.09 0.05 -0.07 -0.02 0.05 0.05 0.06 -0.02 9 1 -0.21 0.11 -0.36 0.30 0.04 -0.12 -0.35 0.01 -0.03 10 1 0.21 0.11 0.36 0.22 -0.04 -0.13 0.41 0.00 0.00 11 6 -0.02 -0.06 -0.08 0.00 -0.01 -0.02 -0.02 -0.04 -0.02 12 1 -0.01 -0.21 0.02 -0.01 -0.03 0.00 0.00 -0.14 0.04 13 6 0.01 -0.06 0.08 0.00 0.02 -0.03 0.02 -0.04 0.01 14 1 0.01 -0.21 -0.02 -0.01 0.06 0.01 0.00 -0.13 -0.04 15 1 0.37 -0.22 0.02 0.36 0.07 -0.12 -0.20 -0.18 0.13 16 1 -0.37 -0.22 -0.02 0.31 -0.03 -0.09 0.28 -0.19 -0.16 22 23 24 A A A Frequencies -- 1170.6543 1208.3069 1268.0182 Red. masses -- 1.4781 1.1967 1.1693 Frc consts -- 1.1935 1.0294 1.1077 IR Inten -- 0.0802 0.2401 0.4089 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 2 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 3 1 -0.13 -0.47 -0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 4 1 0.03 0.45 -0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 5 1 0.12 -0.47 0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 6 1 -0.03 0.45 0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 7 6 0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 8 6 -0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 9 1 0.01 0.00 -0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 10 1 -0.01 0.00 0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 11 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 12 1 0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 13 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 14 1 -0.01 0.00 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 15 1 0.07 0.03 -0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 16 1 -0.07 0.03 0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 25 26 27 A A A Frequencies -- 1353.7063 1370.8881 1393.0774 Red. masses -- 1.1961 1.2497 1.1026 Frc consts -- 1.2914 1.3837 1.2608 IR Inten -- 0.0217 0.4087 0.7346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.01 -0.02 0.01 0.00 -0.03 0.00 2 6 -0.01 -0.06 0.00 -0.01 0.02 0.01 0.00 -0.03 0.00 3 1 0.08 0.39 0.16 0.02 -0.25 -0.17 0.02 0.17 0.12 4 1 -0.07 0.39 -0.17 0.11 -0.26 0.12 -0.07 0.16 -0.10 5 1 0.08 -0.39 0.16 0.02 0.25 -0.17 -0.02 0.17 -0.12 6 1 -0.07 -0.39 -0.17 0.11 0.26 0.12 0.07 0.16 0.10 7 6 -0.02 -0.02 -0.04 -0.04 0.00 -0.04 -0.02 -0.02 -0.03 8 6 -0.02 0.02 -0.04 -0.04 0.00 -0.04 0.02 -0.02 0.03 9 1 -0.10 0.03 -0.11 -0.08 0.04 -0.22 -0.21 0.03 -0.40 10 1 -0.10 -0.03 -0.11 -0.08 -0.04 -0.22 0.21 0.02 0.40 11 6 0.04 0.02 0.04 0.05 0.05 0.05 0.03 -0.03 0.03 12 1 0.09 -0.13 0.10 0.14 -0.18 0.13 -0.03 0.13 -0.03 13 6 0.04 -0.02 0.04 0.05 -0.05 0.05 -0.03 -0.03 -0.03 14 1 0.09 0.13 0.10 0.14 0.18 0.13 0.03 0.13 0.03 15 1 -0.16 0.19 -0.06 -0.15 0.36 -0.14 -0.13 0.40 -0.10 16 1 -0.16 -0.19 -0.06 -0.15 -0.36 -0.14 0.13 0.40 0.10 28 29 30 A A A Frequencies -- 1395.5801 1484.1122 1540.5584 Red. masses -- 1.1157 1.8376 3.7964 Frc consts -- 1.2802 2.3847 5.3086 IR Inten -- 0.2903 0.9730 3.6811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.02 -0.05 -0.01 -0.06 0.28 0.02 2 6 0.01 0.06 0.00 0.02 0.05 -0.01 -0.06 -0.28 0.02 3 1 -0.03 -0.36 -0.27 -0.05 0.04 0.10 0.08 -0.11 -0.33 4 1 0.16 -0.37 0.22 -0.08 0.04 -0.04 0.28 -0.12 0.18 5 1 0.03 -0.36 0.27 -0.05 -0.04 0.10 0.08 0.11 -0.33 6 1 -0.16 -0.37 -0.22 -0.08 -0.04 -0.04 0.28 0.12 0.18 7 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 0.06 -0.04 -0.01 8 6 0.01 -0.01 0.01 0.08 -0.08 0.11 0.06 0.04 -0.01 9 1 -0.10 0.01 -0.17 -0.20 -0.03 -0.43 -0.21 0.00 -0.09 10 1 0.10 0.01 0.17 -0.20 0.03 -0.43 -0.21 0.00 -0.09 11 6 0.01 -0.01 0.02 -0.06 -0.07 -0.05 0.01 -0.20 0.01 12 1 -0.02 0.06 -0.02 -0.09 0.07 -0.12 -0.12 0.05 -0.05 13 6 -0.01 -0.01 -0.02 -0.06 0.07 -0.05 0.01 0.20 0.01 14 1 0.02 0.06 0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.06 15 1 -0.08 0.18 -0.04 -0.02 0.42 -0.07 -0.19 -0.02 0.08 16 1 0.08 0.18 0.04 -0.03 -0.42 -0.07 -0.19 0.02 0.08 31 32 33 A A A Frequencies -- 1689.7096 1720.3884 3144.7169 Red. masses -- 6.6522 8.8677 1.0978 Frc consts -- 11.1902 15.4638 6.3966 IR Inten -- 3.8903 0.0608 0.0040 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.02 0.31 -0.01 -0.02 0.00 -0.06 2 6 0.01 -0.01 -0.01 0.02 -0.31 -0.01 0.02 0.00 0.06 3 1 0.05 0.02 -0.02 -0.13 -0.03 -0.14 0.24 -0.26 0.34 4 1 0.01 0.01 -0.01 0.03 -0.03 0.18 0.06 0.24 0.38 5 1 -0.05 0.03 0.02 -0.13 0.03 -0.14 -0.24 -0.26 -0.34 6 1 -0.01 0.01 0.01 0.03 0.03 0.18 -0.06 0.24 -0.38 7 6 0.20 0.19 0.20 0.09 0.15 0.12 0.00 0.01 -0.01 8 6 -0.19 0.19 -0.20 0.09 -0.15 0.12 0.00 0.01 0.01 9 1 0.04 0.16 0.16 0.08 -0.10 0.03 0.01 -0.09 -0.01 10 1 -0.04 0.16 -0.16 0.08 0.10 0.03 -0.01 -0.09 0.01 11 6 0.23 -0.21 0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 12 1 -0.05 0.36 0.01 0.07 -0.01 -0.01 0.05 0.04 0.06 13 6 -0.23 -0.21 -0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 14 1 0.05 0.36 -0.01 0.07 0.00 -0.01 -0.05 0.04 -0.06 15 1 -0.06 -0.21 -0.09 0.12 0.18 -0.01 -0.05 -0.06 -0.17 16 1 0.06 -0.21 0.09 0.12 -0.18 -0.01 0.05 -0.06 0.17 34 35 36 A A A Frequencies -- 3149.2017 3150.6747 3174.2756 Red. masses -- 1.0938 1.0914 1.1087 Frc consts -- 6.3912 6.3835 6.5820 IR Inten -- 3.0250 0.7747 7.6122 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 -0.01 0.06 2 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 0.01 0.06 3 1 0.02 -0.03 0.04 -0.08 0.09 -0.11 -0.28 0.30 -0.40 4 1 0.00 0.02 0.02 -0.02 -0.08 -0.12 -0.05 -0.22 -0.33 5 1 0.02 0.03 0.03 0.08 0.09 0.11 -0.28 -0.30 -0.40 6 1 0.00 -0.02 0.02 0.02 -0.08 0.12 -0.05 0.22 -0.33 7 6 0.01 -0.04 0.04 -0.01 0.03 -0.04 0.00 0.00 0.00 8 6 0.01 0.04 0.04 0.01 0.04 0.04 0.00 0.00 0.00 9 1 0.04 -0.30 -0.02 0.04 -0.28 -0.02 0.01 -0.05 -0.01 10 1 0.04 0.31 -0.02 -0.04 -0.27 0.02 0.01 0.05 -0.01 11 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 12 1 0.14 0.13 0.18 0.19 0.17 0.24 0.04 0.03 0.05 13 6 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.00 0.00 0.00 14 1 0.14 -0.13 0.18 -0.18 0.17 -0.24 0.04 -0.03 0.05 15 1 -0.16 -0.18 -0.52 -0.14 -0.16 -0.46 0.00 0.00 -0.01 16 1 -0.16 0.18 -0.53 0.14 -0.15 0.45 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.6081 3183.4738 3187.1956 Red. masses -- 1.0851 1.0858 1.0506 Frc consts -- 6.4430 6.4835 6.2878 IR Inten -- 12.3752 42.2841 18.2637 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.02 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 -0.02 3 1 0.00 0.00 0.00 -0.05 0.05 -0.07 -0.19 0.19 -0.29 4 1 0.00 -0.01 -0.03 0.01 0.02 0.04 0.09 0.28 0.49 5 1 0.00 0.00 0.00 -0.05 -0.05 -0.07 -0.19 -0.18 -0.29 6 1 0.00 -0.01 0.02 0.01 -0.02 0.04 0.09 -0.28 0.49 7 6 -0.01 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 0.00 8 6 0.01 0.02 0.02 0.00 0.02 0.02 0.00 0.00 0.00 9 1 0.03 -0.21 -0.02 0.01 -0.09 0.00 0.01 -0.07 -0.01 10 1 -0.03 -0.21 0.02 0.01 0.09 0.00 0.01 0.07 -0.01 11 6 0.03 0.02 0.03 0.03 0.02 0.04 0.00 0.00 0.00 12 1 -0.33 -0.29 -0.42 -0.35 -0.31 -0.45 0.04 0.04 0.06 13 6 -0.03 0.02 -0.03 0.03 -0.02 0.04 0.00 0.00 0.00 14 1 0.33 -0.29 0.42 -0.35 0.31 -0.45 0.04 -0.04 0.06 15 1 -0.08 -0.08 -0.26 -0.07 -0.07 -0.22 0.02 0.03 0.06 16 1 0.08 -0.08 0.25 -0.07 0.07 -0.22 0.02 -0.03 0.06 40 41 42 A A A Frequencies -- 3195.9037 3197.8790 3198.5545 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3290 6.3562 6.3321 IR Inten -- 2.0659 4.4290 40.8859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 2 6 0.01 0.03 -0.01 0.00 0.01 0.00 -0.01 -0.03 0.00 3 1 0.14 -0.14 0.21 -0.04 0.04 -0.06 -0.18 0.18 -0.27 4 1 -0.05 -0.17 -0.29 0.01 0.03 0.05 0.06 0.19 0.34 5 1 -0.14 -0.14 -0.21 -0.04 -0.04 -0.06 0.18 0.18 0.27 6 1 0.05 -0.17 0.29 0.01 -0.03 0.06 -0.06 0.19 -0.34 7 6 -0.01 -0.03 -0.02 0.01 0.04 0.02 -0.01 -0.02 -0.01 8 6 0.01 -0.03 0.02 0.01 -0.04 0.02 0.01 -0.02 0.01 9 1 -0.05 0.45 0.07 -0.06 0.61 0.09 -0.04 0.37 0.05 10 1 0.05 0.46 -0.07 -0.07 -0.61 0.09 0.04 0.37 -0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.01 -0.02 0.02 0.02 0.03 -0.02 -0.02 -0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 0.02 0.02 -0.02 0.03 0.02 -0.02 0.03 15 1 -0.07 -0.10 -0.25 -0.08 -0.12 -0.29 -0.06 -0.09 -0.22 16 1 0.07 -0.11 0.25 -0.08 0.13 -0.29 0.06 -0.09 0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.40178 467.75420 735.39327 X 0.99964 0.00049 0.02694 Y -0.00049 1.00000 -0.00004 Z -0.02694 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21002 0.18517 0.11778 Rotational constants (GHZ): 4.37617 3.85831 2.45412 1 imaginary frequencies ignored. Zero-point vibrational energy 371827.6 (Joules/Mol) 88.86893 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 212.00 354.83 392.01 560.71 607.24 (Kelvin) 728.27 905.90 986.15 1049.41 1175.06 1260.79 1318.29 1328.35 1350.32 1416.29 1427.99 1505.48 1566.09 1583.52 1584.23 1684.31 1738.48 1824.39 1947.68 1972.40 2004.33 2007.93 2135.30 2216.52 2431.11 2475.25 4524.54 4530.99 4533.11 4567.07 4567.55 4580.30 4585.66 4598.19 4601.03 4602.00 Zero-point correction= 0.141622 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148743 Thermal correction to Gibbs Free Energy= 0.112362 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224017 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.885 76.569 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.987 Vibration 1 0.617 1.906 2.706 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.236 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207567D-51 -51.682843 -119.004143 Total V=0 0.287379D+14 13.458455 30.989237 Vib (Bot) 0.526726D-64 -64.278415 -148.006521 Vib (Bot) 1 0.137720D+01 0.138997 0.320052 Vib (Bot) 2 0.792640D+00 -0.100924 -0.232386 Vib (Bot) 3 0.708419D+00 -0.149710 -0.344719 Vib (Bot) 4 0.460769D+00 -0.336517 -0.774858 Vib (Bot) 5 0.415386D+00 -0.381548 -0.878547 Vib (Bot) 6 0.322916D+00 -0.490911 -1.130365 Vib (V=0) 0.729260D+01 0.862882 1.986860 Vib (V=0) 1 0.196515D+01 0.293397 0.675571 Vib (V=0) 2 0.143717D+01 0.157507 0.362673 Vib (V=0) 3 0.136710D+01 0.135799 0.312690 Vib (V=0) 4 0.117993D+01 0.071857 0.165457 Vib (V=0) 5 0.115003D+01 0.060711 0.139792 Vib (V=0) 6 0.109521D+01 0.039497 0.090946 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134827D+06 5.129775 11.811744 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078374 0.000003755 0.000050007 2 6 0.000116880 -0.000004386 0.000068998 3 1 -0.000003475 0.000005867 0.000003320 4 1 0.000003881 -0.000017450 0.000000539 5 1 -0.000011658 0.000001916 -0.000011926 6 1 -0.000018083 -0.000009813 0.000003281 7 6 0.000024629 0.000072587 -0.000064115 8 6 -0.000014104 0.000038323 -0.000024994 9 1 -0.000005170 -0.000001454 0.000009094 10 1 0.000005342 0.000003947 0.000012052 11 6 0.000044967 -0.000036941 -0.000025880 12 1 0.000000541 -0.000001030 -0.000000157 13 6 -0.000068021 -0.000058686 -0.000007966 14 1 -0.000000692 -0.000002919 0.000015570 15 1 0.000006548 0.000007070 -0.000018124 16 1 -0.000003211 -0.000000785 -0.000009698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116880 RMS 0.000033460 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075251 RMS 0.000016511 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.14281 0.00305 0.00845 0.01129 0.01319 Eigenvalues --- 0.01473 0.01595 0.01735 0.02031 0.02239 Eigenvalues --- 0.02289 0.02564 0.03132 0.03485 0.04263 Eigenvalues --- 0.05208 0.05908 0.06528 0.07106 0.07566 Eigenvalues --- 0.09056 0.09352 0.10669 0.11353 0.11645 Eigenvalues --- 0.12002 0.13803 0.17353 0.27540 0.31561 Eigenvalues --- 0.33095 0.34782 0.34886 0.35595 0.36318 Eigenvalues --- 0.36795 0.36971 0.37212 0.47358 0.60868 Eigenvalues --- 0.63921 0.74140 Eigenvectors required to have negative eigenvalues: R7 A9 D4 D2 R9 1 0.32315 0.29934 -0.26521 0.22883 0.21564 D6 R6 R1 A29 A8 1 -0.21434 0.21213 -0.19434 0.17766 -0.17705 Angle between quadratic step and forces= 79.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032773 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61335 -0.00008 0.00000 -0.00002 -0.00002 2.61333 R2 2.07909 -0.00001 0.00000 0.00002 0.00002 2.07911 R3 2.07803 -0.00003 0.00000 -0.00002 -0.00002 2.07801 R4 2.07908 0.00000 0.00000 0.00003 0.00003 2.07911 R5 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R6 4.47556 0.00003 0.00000 0.00072 0.00072 4.47628 R7 4.53917 0.00004 0.00000 0.00023 0.00023 4.53940 R8 4.37613 0.00001 0.00000 -0.00006 -0.00006 4.37608 R9 4.53915 0.00003 0.00000 0.00025 0.00025 4.53940 R10 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R11 2.61139 -0.00007 0.00000 -0.00005 -0.00005 2.61134 R12 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R13 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R14 2.61127 -0.00004 0.00000 0.00007 0.00007 2.61134 R15 2.08013 0.00000 0.00000 0.00001 0.00001 2.08015 R16 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R17 2.64089 0.00003 0.00000 -0.00004 -0.00004 2.64085 R18 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 A1 2.09439 0.00000 0.00000 -0.00015 -0.00015 2.09424 A2 2.09448 0.00002 0.00000 0.00007 0.00007 2.09455 A3 2.01216 -0.00001 0.00000 -0.00016 -0.00016 2.01199 A4 2.09425 0.00000 0.00000 -0.00001 -0.00001 2.09424 A5 2.09433 0.00001 0.00000 0.00022 0.00022 2.09455 A6 1.72134 0.00000 0.00000 0.00027 0.00027 1.72161 A7 2.01217 -0.00001 0.00000 -0.00018 -0.00018 2.01199 A8 2.05723 -0.00002 0.00000 -0.00012 -0.00012 2.05711 A9 1.08086 0.00003 0.00000 -0.00048 -0.00048 1.08038 A10 1.08039 0.00002 0.00000 -0.00001 -0.00001 1.08038 A11 1.47936 -0.00001 0.00000 -0.00055 -0.00055 1.47880 A12 1.56528 0.00001 0.00000 0.00035 0.00035 1.56563 A13 2.01488 -0.00002 0.00000 0.00018 0.00018 2.01506 A14 2.09443 -0.00001 0.00000 -0.00005 -0.00005 2.09438 A15 2.00260 0.00000 0.00000 0.00004 0.00004 2.00265 A16 2.11616 0.00001 0.00000 -0.00001 -0.00001 2.11615 A17 1.47907 -0.00001 0.00000 -0.00026 -0.00026 1.47880 A18 1.56535 0.00001 0.00000 0.00028 0.00028 1.56563 A19 2.01450 0.00001 0.00000 0.00056 0.00056 2.01506 A20 2.09445 0.00001 0.00000 -0.00007 -0.00007 2.09438 A21 2.00268 0.00000 0.00000 -0.00003 -0.00003 2.00265 A22 2.11629 -0.00001 0.00000 -0.00014 -0.00014 2.11615 A23 2.08822 0.00000 0.00000 -0.00002 -0.00002 2.08820 A24 2.11511 -0.00001 0.00000 -0.00005 -0.00005 2.11507 A25 2.06632 0.00000 0.00000 0.00002 0.00002 2.06635 A26 2.11508 0.00000 0.00000 -0.00001 -0.00001 2.11507 A27 2.08824 -0.00001 0.00000 -0.00003 -0.00003 2.08820 A28 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A29 1.10753 0.00001 0.00000 -0.00021 -0.00021 1.10732 A30 1.40173 0.00001 0.00000 -0.00006 -0.00006 1.40167 D1 0.00067 -0.00001 0.00000 -0.00067 -0.00067 0.00000 D2 2.69744 0.00001 0.00000 -0.00064 -0.00064 2.69679 D3 -1.32886 0.00000 0.00000 -0.00043 -0.00043 -1.32929 D4 -2.69679 -0.00002 0.00000 -0.00001 -0.00001 -2.69679 D5 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D6 2.25686 -0.00001 0.00000 0.00024 0.00024 2.25710 D7 -1.98480 0.00001 0.00000 -0.00030 -0.00030 -1.98511 D8 1.58094 0.00000 0.00000 0.00033 0.00033 1.58128 D9 1.98497 0.00000 0.00000 0.00014 0.00014 1.98511 D10 -1.58148 0.00002 0.00000 0.00020 0.00020 -1.58128 D11 -0.11077 0.00000 0.00000 -0.00035 -0.00035 -0.11112 D12 -2.04117 0.00000 0.00000 0.00038 0.00038 -2.04078 D13 0.24015 0.00000 0.00000 0.00081 0.00081 0.24097 D14 -2.24185 -0.00001 0.00000 0.00002 0.00002 -2.24183 D15 1.94385 -0.00001 0.00000 0.00011 0.00011 1.94396 D16 -0.23574 -0.00001 0.00000 -0.00008 -0.00008 -0.23582 D17 2.24119 0.00001 0.00000 0.00064 0.00064 2.24183 D18 -1.94455 0.00000 0.00000 0.00058 0.00058 -1.94396 D19 0.23498 0.00000 0.00000 0.00083 0.00083 0.23582 D20 1.48970 0.00000 0.00000 0.00003 0.00003 1.48973 D21 -1.47310 0.00001 0.00000 0.00035 0.00035 -1.47275 D22 2.95166 0.00000 0.00000 -0.00040 -0.00040 2.95126 D23 -0.01114 0.00001 0.00000 -0.00008 -0.00008 -0.01123 D24 -0.60375 0.00001 0.00000 -0.00044 -0.00044 -0.60419 D25 2.71663 0.00002 0.00000 -0.00012 -0.00012 2.71651 D26 -0.10680 0.00000 0.00000 -0.00037 -0.00037 -0.10717 D27 0.28592 0.00000 0.00000 -0.00052 -0.00052 0.28540 D28 -1.78571 0.00001 0.00000 0.00019 0.00019 -1.78552 D29 -1.39299 0.00001 0.00000 0.00004 0.00004 -1.39295 D30 1.74938 0.00000 0.00000 0.00024 0.00024 1.74963 D31 2.14210 0.00000 0.00000 0.00009 0.00009 2.14219 D32 1.47282 0.00000 0.00000 -0.00007 -0.00007 1.47275 D33 -1.48997 0.00001 0.00000 0.00024 0.00024 -1.48973 D34 0.01117 0.00000 0.00000 0.00006 0.00006 0.01123 D35 -2.95163 0.00001 0.00000 0.00037 0.00037 -2.95125 D36 -2.71728 0.00001 0.00000 0.00076 0.00076 -2.71651 D37 0.60312 0.00002 0.00000 0.00107 0.00107 0.60419 D38 0.00046 0.00001 0.00000 -0.00046 -0.00046 0.00000 D39 2.96544 0.00000 0.00000 -0.00077 -0.00077 2.96467 D40 -2.96452 0.00001 0.00000 -0.00015 -0.00015 -2.96467 D41 0.00047 0.00000 0.00000 -0.00047 -0.00047 0.00000 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000982 0.001800 YES RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-4.300009D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3829 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.1002 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0996 -DE/DX = 0.0 ! ! R4 R(2,5) 1.1002 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0996 -DE/DX = 0.0 ! ! R6 R(2,16) 2.3684 -DE/DX = 0.0 ! ! R7 R(4,8) 2.402 -DE/DX = 0.0 ! ! R8 R(5,16) 2.3158 -DE/DX = 0.0 ! ! R9 R(6,7) 2.402 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0989 -DE/DX = 0.0 ! ! R11 R(7,13) 1.3819 -DE/DX = -0.0001 ! ! R12 R(7,16) 1.1008 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R14 R(8,11) 1.3818 -DE/DX = 0.0 ! ! R15 R(8,15) 1.1008 -DE/DX = 0.0 ! ! R16 R(11,12) 1.1018 -DE/DX = 0.0 ! ! R17 R(11,13) 1.3975 -DE/DX = 0.0 ! ! R18 R(13,14) 1.1018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9996 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0051 -DE/DX = 0.0 ! ! A3 A(3,1,4) 115.2881 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.9915 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.9965 -DE/DX = 0.0 ! ! A6 A(1,2,16) 98.6252 -DE/DX = 0.0 ! ! A7 A(5,2,6) 115.2891 -DE/DX = 0.0 ! ! A8 A(6,2,16) 117.8707 -DE/DX = 0.0 ! ! A9 A(1,4,8) 61.9287 -DE/DX = 0.0 ! ! A10 A(2,6,7) 61.9019 -DE/DX = 0.0 ! ! A11 A(6,7,10) 84.7609 -DE/DX = 0.0 ! ! A12 A(6,7,13) 89.6838 -DE/DX = 0.0 ! ! A13 A(6,7,16) 115.4441 -DE/DX = 0.0 ! ! A14 A(10,7,13) 120.0018 -DE/DX = 0.0 ! ! A15 A(10,7,16) 114.7407 -DE/DX = 0.0 ! ! A16 A(13,7,16) 121.2471 -DE/DX = 0.0 ! ! A17 A(4,8,9) 84.7444 -DE/DX = 0.0 ! ! A18 A(4,8,11) 89.6877 -DE/DX = 0.0 ! ! A19 A(4,8,15) 115.4224 -DE/DX = 0.0 ! ! A20 A(9,8,11) 120.0033 -DE/DX = 0.0 ! ! A21 A(9,8,15) 114.7451 -DE/DX = 0.0 ! ! A22 A(11,8,15) 121.2543 -DE/DX = 0.0 ! ! A23 A(8,11,12) 119.6464 -DE/DX = 0.0 ! ! A24 A(8,11,13) 121.187 -DE/DX = 0.0 ! ! A25 A(12,11,13) 118.3917 -DE/DX = 0.0 ! ! A26 A(7,13,11) 121.1851 -DE/DX = 0.0 ! ! A27 A(7,13,14) 119.6471 -DE/DX = 0.0 ! ! A28 A(11,13,14) 118.3931 -DE/DX = 0.0 ! ! A29 A(2,16,7) 63.4568 -DE/DX = 0.0 ! ! A30 A(5,16,7) 80.313 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.0386 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 154.5519 -DE/DX = 0.0 ! ! D3 D(3,1,2,16) -76.1381 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -154.5145 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -0.0013 -DE/DX = 0.0 ! ! D6 D(4,1,2,16) 129.3087 -DE/DX = 0.0 ! ! D7 D(2,1,4,8) -113.7208 -DE/DX = 0.0 ! ! D8 D(3,1,4,8) 90.5813 -DE/DX = 0.0 ! ! D9 D(1,2,6,7) 113.7302 -DE/DX = 0.0 ! ! D10 D(5,2,6,7) -90.6121 -DE/DX = 0.0 ! ! D11 D(16,2,6,7) -6.3464 -DE/DX = 0.0 ! ! D12 D(1,2,16,7) -116.9503 -DE/DX = 0.0 ! ! D13 D(6,2,16,7) 13.7598 -DE/DX = 0.0 ! ! D14 D(1,4,8,9) -128.4486 -DE/DX = 0.0 ! ! D15 D(1,4,8,11) 111.3746 -DE/DX = 0.0 ! ! D16 D(1,4,8,15) -13.507 -DE/DX = 0.0 ! ! D17 D(2,6,7,10) 128.4109 -DE/DX = 0.0 ! ! D18 D(2,6,7,13) -111.4144 -DE/DX = 0.0 ! ! D19 D(2,6,7,16) 13.4636 -DE/DX = 0.0 ! ! D20 D(6,7,13,11) 85.3538 -DE/DX = 0.0 ! ! D21 D(6,7,13,14) -84.4023 -DE/DX = 0.0 ! ! D22 D(10,7,13,11) 169.1176 -DE/DX = 0.0 ! ! D23 D(10,7,13,14) -0.6385 -DE/DX = 0.0 ! ! D24 D(16,7,13,11) -34.5924 -DE/DX = 0.0 ! ! D25 D(16,7,13,14) 155.6516 -DE/DX = 0.0 ! ! D26 D(6,7,16,2) -6.1192 -DE/DX = 0.0 ! ! D27 D(6,7,16,5) 16.382 -DE/DX = 0.0 ! ! D28 D(10,7,16,2) -102.3137 -DE/DX = 0.0 ! ! D29 D(10,7,16,5) -79.8125 -DE/DX = 0.0 ! ! D30 D(13,7,16,2) 100.2321 -DE/DX = 0.0 ! ! D31 D(13,7,16,5) 122.7333 -DE/DX = 0.0 ! ! D32 D(4,8,11,12) 84.3865 -DE/DX = 0.0 ! ! D33 D(4,8,11,13) -85.3688 -DE/DX = 0.0 ! ! D34 D(9,8,11,12) 0.6397 -DE/DX = 0.0 ! ! D35 D(9,8,11,13) -169.1157 -DE/DX = 0.0 ! ! D36 D(15,8,11,12) -155.6884 -DE/DX = 0.0 ! ! D37 D(15,8,11,13) 34.5562 -DE/DX = 0.0 ! ! D38 D(8,11,13,7) 0.0261 -DE/DX = 0.0 ! ! D39 D(8,11,13,14) 169.9071 -DE/DX = 0.0 ! ! D40 D(12,11,13,7) -169.8543 -DE/DX = 0.0 ! ! 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A. LINCOLN Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 11:26:39 2015.