Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4744. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State St ructures\Exercise 1 Attempt 2\Straight\lb3714_ex1_frozen_pm6.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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 1.11023 -1.13225 -0.02217 H 1.11 -0.0528 0.02259 H 1.10906 -1.51569 -1.03255 C 1.11095 -1.90603 1.07303 H 1.11059 -1.45721 2.0716 C 1.11134 -3.37438 1.06992 H 1.11123 -3.82743 2.06657 C 1.11258 -4.14355 -0.01478 H 1.11279 -5.22317 0.02541 H 1.11424 -3.75583 -1.02353 C -0.95219 -1.93607 -0.06203 H -0.9371 -1.33592 0.83782 H -1.01169 -1.34327 -0.9649 C -0.9028 -3.26246 -0.05867 H -0.91516 -3.86251 -0.95863 H -0.84602 -3.85536 0.84431 Add virtual bond connecting atoms H12 and C4 Dist= 4.04D+00. Add virtual bond connecting atoms H13 and H3 Dist= 4.02D+00. Add virtual bond connecting atoms H15 and H10 Dist= 3.84D+00. Add virtual bond connecting atoms H16 and C6 Dist= 3.83D+00. Add virtual bond connecting atoms H16 and C8 Dist= 4.08D+00. The following ModRedundant input section has been read: B 1 11 F B 8 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0804 estimate D2E/DX2 ! ! R2 R(1,3) 1.0807 estimate D2E/DX2 ! ! R3 R(1,4) 1.341 estimate D2E/DX2 ! ! R4 R(1,11) 2.2139 Frozen ! ! R5 R(3,13) 2.1288 estimate D2E/DX2 ! ! R6 R(4,5) 1.0948 estimate D2E/DX2 ! ! R7 R(4,6) 1.4684 estimate D2E/DX2 ! ! R8 R(4,12) 2.1389 estimate D2E/DX2 ! ! R9 R(6,7) 1.0948 estimate D2E/DX2 ! ! R10 R(6,8) 1.3297 estimate D2E/DX2 ! ! R11 R(6,16) 2.0282 estimate D2E/DX2 ! ! R12 R(8,9) 1.0804 estimate D2E/DX2 ! ! R13 R(8,10) 1.0807 estimate D2E/DX2 ! ! R14 R(8,14) 2.2 Frozen ! ! R15 R(8,16) 2.1581 estimate D2E/DX2 ! ! R16 R(10,15) 2.0332 estimate D2E/DX2 ! ! R17 R(11,12) 1.0817 estimate D2E/DX2 ! ! R18 R(11,13) 1.0817 estimate D2E/DX2 ! ! R19 R(11,14) 1.3273 estimate D2E/DX2 ! ! R20 R(14,15) 1.0817 estimate D2E/DX2 ! ! R21 R(14,16) 1.0817 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.1565 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.8674 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.9761 estimate D2E/DX2 ! ! A4 A(1,3,13) 86.7117 estimate D2E/DX2 ! ! A5 A(1,4,5) 120.5556 estimate D2E/DX2 ! ! A6 A(1,4,6) 125.1206 estimate D2E/DX2 ! ! A7 A(1,4,12) 75.8695 estimate D2E/DX2 ! ! A8 A(5,4,6) 114.3237 estimate D2E/DX2 ! ! A9 A(5,4,12) 89.468 estimate D2E/DX2 ! ! A10 A(6,4,12) 105.4601 estimate D2E/DX2 ! ! A11 A(4,6,7) 114.3237 estimate D2E/DX2 ! ! A12 A(4,6,8) 125.4621 estimate D2E/DX2 ! ! A13 A(4,6,16) 103.7168 estimate D2E/DX2 ! ! A14 A(7,6,8) 120.2142 estimate D2E/DX2 ! ! A15 A(7,6,16) 90.1732 estimate D2E/DX2 ! ! A16 A(6,8,9) 123.2088 estimate D2E/DX2 ! ! A17 A(6,8,10) 123.6346 estimate D2E/DX2 ! ! A18 A(9,8,10) 113.1565 estimate D2E/DX2 ! ! A19 A(9,8,16) 96.8241 estimate D2E/DX2 ! ! A20 A(10,8,16) 108.9699 estimate D2E/DX2 ! ! A21 A(8,10,15) 87.1252 estimate D2E/DX2 ! ! A22 A(12,11,13) 113.0199 estimate D2E/DX2 ! ! A23 A(12,11,14) 123.4897 estimate D2E/DX2 ! ! A24 A(13,11,14) 123.4903 estimate D2E/DX2 ! ! A25 A(4,12,11) 87.5329 estimate D2E/DX2 ! ! A26 A(3,13,11) 85.8333 estimate D2E/DX2 ! ! A27 A(11,14,15) 123.4898 estimate D2E/DX2 ! ! A28 A(11,14,16) 123.4903 estimate D2E/DX2 ! ! A29 A(15,14,16) 113.0199 estimate D2E/DX2 ! ! A30 A(10,15,14) 89.2003 estimate D2E/DX2 ! ! A31 A(6,16,14) 90.7753 estimate D2E/DX2 ! ! A32 A(8,16,14) 77.7913 estimate D2E/DX2 ! ! D1 D(2,1,3,13) -86.2586 estimate D2E/DX2 ! ! D2 D(4,1,3,13) 93.696 estimate D2E/DX2 ! ! D3 D(2,1,4,5) 0.0451 estimate D2E/DX2 ! ! D4 D(2,1,4,6) -179.9978 estimate D2E/DX2 ! ! D5 D(2,1,4,12) 80.8533 estimate D2E/DX2 ! ! D6 D(3,1,4,5) -179.9053 estimate D2E/DX2 ! ! D7 D(3,1,4,6) 0.0518 estimate D2E/DX2 ! ! D8 D(3,1,4,12) -99.097 estimate D2E/DX2 ! ! D9 D(1,3,13,11) -53.6525 estimate D2E/DX2 ! ! D10 D(1,4,6,7) -179.9595 estimate D2E/DX2 ! ! D11 D(1,4,6,8) 0.0811 estimate D2E/DX2 ! ! D12 D(1,4,6,16) -83.4282 estimate D2E/DX2 ! ! D13 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D14 D(5,4,6,8) -179.9594 estimate D2E/DX2 ! ! D15 D(5,4,6,16) 96.5312 estimate D2E/DX2 ! ! D16 D(12,4,6,7) -96.5716 estimate D2E/DX2 ! ! D17 D(12,4,6,8) 83.469 estimate D2E/DX2 ! ! D18 D(12,4,6,16) -0.0404 estimate D2E/DX2 ! ! D19 D(1,4,12,11) 67.5628 estimate D2E/DX2 ! ! D20 D(5,4,12,11) -170.6614 estimate D2E/DX2 ! ! D21 D(6,4,12,11) -55.523 estimate D2E/DX2 ! ! D22 D(4,6,8,9) -179.9979 estimate D2E/DX2 ! ! D23 D(4,6,8,10) 0.0515 estimate D2E/DX2 ! ! D24 D(7,6,8,9) 0.0449 estimate D2E/DX2 ! ! D25 D(7,6,8,10) -179.9057 estimate D2E/DX2 ! ! D26 D(4,6,16,14) 55.5461 estimate D2E/DX2 ! ! D27 D(7,6,16,14) 170.6793 estimate D2E/DX2 ! ! D28 D(6,8,10,15) -92.148 estimate D2E/DX2 ! ! D29 D(9,8,10,15) 87.897 estimate D2E/DX2 ! ! D30 D(16,8,10,15) -18.5826 estimate D2E/DX2 ! ! D31 D(9,8,16,14) -128.4842 estimate D2E/DX2 ! ! D32 D(10,8,16,14) -11.1016 estimate D2E/DX2 ! ! D33 D(8,10,15,14) 54.6177 estimate D2E/DX2 ! ! D34 D(13,11,12,4) -109.5278 estimate D2E/DX2 ! ! D35 D(14,11,12,4) 70.4722 estimate D2E/DX2 ! ! D36 D(12,11,13,3) 95.3689 estimate D2E/DX2 ! ! D37 D(14,11,13,3) -84.6312 estimate D2E/DX2 ! ! D38 D(12,11,14,15) -179.8268 estimate D2E/DX2 ! ! D39 D(12,11,14,16) 0.1732 estimate D2E/DX2 ! ! D40 D(13,11,14,15) 0.1732 estimate D2E/DX2 ! ! D41 D(13,11,14,16) -179.8268 estimate D2E/DX2 ! ! D42 D(11,14,15,10) 89.4727 estimate D2E/DX2 ! ! D43 D(16,14,15,10) -90.5273 estimate D2E/DX2 ! ! D44 D(11,14,16,6) -75.5379 estimate D2E/DX2 ! ! D45 D(11,14,16,8) -110.3077 estimate D2E/DX2 ! ! D46 D(15,14,16,6) 104.4621 estimate D2E/DX2 ! ! D47 D(15,14,16,8) 69.6923 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.110235 -1.132246 -0.022173 2 1 0 1.110001 -0.052803 0.022590 3 1 0 1.109055 -1.515688 -1.032554 4 6 0 1.110953 -1.906032 1.073032 5 1 0 1.110593 -1.457211 2.071597 6 6 0 1.111345 -3.374383 1.069920 7 1 0 1.111225 -3.827433 2.066574 8 6 0 1.112579 -4.143550 -0.014781 9 1 0 1.112793 -5.223173 0.025407 10 1 0 1.114243 -3.755828 -1.023526 11 6 0 -0.952185 -1.936069 -0.062034 12 1 0 -0.937099 -1.335921 0.837819 13 1 0 -1.011687 -1.343272 -0.964904 14 6 0 -0.902801 -3.262460 -0.058666 15 1 0 -0.915165 -3.862507 -0.958628 16 1 0 -0.846022 -3.855358 0.844313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080371 0.000000 3 H 1.080693 1.803708 0.000000 4 C 1.340978 2.130232 2.141463 0.000000 5 H 2.118839 2.484108 3.104702 1.094794 0.000000 6 C 2.493962 3.482786 2.806269 1.468354 2.163078 7 H 3.409824 4.292518 3.866363 2.163078 2.370228 8 C 3.011314 4.090919 2.818072 2.487936 3.401382 9 H 4.091205 5.170372 3.855482 3.478641 4.285951 10 H 2.808186 3.847958 2.240165 2.795946 3.855314 11 C 2.213887 2.794006 2.316752 2.354956 3.006117 12 H 2.229943 2.549825 2.778013 2.138894 2.393733 13 H 2.331486 2.672456 2.128815 2.995911 3.706399 14 C 2.931119 3.789443 2.836765 2.678776 3.442485 15 H 3.526120 4.424696 3.100080 3.472836 4.367083 16 H 3.463103 4.354387 3.580365 2.771631 3.329517 6 7 8 9 10 6 C 0.000000 7 H 1.094794 0.000000 8 C 1.329735 2.105225 0.000000 9 H 2.123449 2.472743 1.080371 0.000000 10 H 2.127916 3.090931 1.080693 1.803708 0.000000 11 C 2.758301 3.516517 3.022987 3.882889 2.916525 12 H 2.899193 3.451536 3.579230 4.469094 3.678119 13 H 3.573959 4.457317 3.640988 4.532964 3.216122 14 C 2.311496 2.981969 2.200000 2.813198 2.289724 15 H 2.908610 3.641337 2.254235 2.632935 2.033246 16 H 2.028182 2.307709 2.158058 2.525566 2.709496 11 12 13 14 15 11 C 0.000000 12 H 1.081731 0.000000 13 H 1.081722 1.804281 0.000000 14 C 1.327314 2.125186 2.125184 0.000000 15 H 2.125186 3.100217 2.521091 1.081731 0.000000 16 H 2.125184 2.521091 3.100208 1.081722 1.804281 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 -1.439677 -0.633154 0.600376 2 1 0 -2.513491 -0.746758 0.565498 3 1 0 -1.090684 -0.170465 1.512528 4 6 0 -0.633213 -1.029661 -0.394922 5 1 0 -1.047841 -1.491703 -1.296684 6 6 0 0.829368 -0.899665 -0.399753 7 1 0 1.313067 -1.281862 -1.304482 8 6 0 1.560368 -0.373779 0.578653 9 1 0 2.637124 -0.296122 0.536617 10 1 0 1.141477 0.017887 1.494637 11 6 0 -0.808991 1.313859 -0.243824 12 1 0 -1.376306 0.866400 -1.048856 13 1 0 -1.433721 1.697810 0.551423 14 6 0 0.516400 1.384464 -0.232957 15 1 0 1.083833 1.829505 0.573331 16 1 0 1.141011 1.002930 -1.029459 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901093 3.9421743 2.6769373 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 146.2925148971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.148038855703 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 1.0070 ********************************************************************** 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 -- -1.09326 -0.96478 -0.93713 -0.81401 -0.73811 Alpha occ. eigenvalues -- -0.67807 -0.62763 -0.58650 -0.54395 -0.52378 Alpha occ. eigenvalues -- -0.51906 -0.45971 -0.44737 -0.43763 -0.42527 Alpha occ. eigenvalues -- -0.34193 -0.32740 Alpha virt. eigenvalues -- 0.01207 0.06006 0.07942 0.16315 0.18952 Alpha virt. eigenvalues -- 0.21244 0.21327 0.21483 0.21539 0.22503 Alpha virt. eigenvalues -- 0.22750 0.23065 0.23320 0.24417 0.24886 Alpha virt. eigenvalues -- 0.25208 0.25408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.291791 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856256 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.843835 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.119703 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.864135 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114202 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.864230 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.300328 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854274 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842011 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.316447 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850952 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.860480 0.000000 0.000000 0.000000 14 C 0.000000 4.314166 0.000000 0.000000 15 H 0.000000 0.000000 0.859544 0.000000 16 H 0.000000 0.000000 0.000000 0.847643 Mulliken charges: 1 1 C -0.291791 2 H 0.143744 3 H 0.156165 4 C -0.119703 5 H 0.135865 6 C -0.114202 7 H 0.135770 8 C -0.300328 9 H 0.145726 10 H 0.157989 11 C -0.316447 12 H 0.149048 13 H 0.139520 14 C -0.314166 15 H 0.140456 16 H 0.152357 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008117 4 C 0.016162 6 C 0.021567 8 C 0.003387 11 C -0.027880 14 C -0.021353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0685 Y= -0.4476 Z= 0.2118 Tot= 0.4999 N-N= 1.462925148971D+02 E-N=-2.502525735532D+02 KE=-2.110517628656D+01 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 0.022326074 0.007795165 -0.002652576 2 1 0.000781146 0.000766032 0.000191030 3 1 0.008189810 0.000279126 -0.002816468 4 6 0.034136846 -0.004889270 0.015553595 5 1 0.000669962 0.000071576 -0.000352258 6 6 0.037408365 0.014905141 0.028777073 7 1 0.000665520 0.000238848 0.001137201 8 6 0.027779278 -0.016696388 -0.016376253 9 1 0.000565660 -0.001258868 0.000007517 10 1 0.008927230 -0.000829505 -0.004400000 11 6 -0.035170270 0.013394679 -0.009805964 12 1 -0.020821483 0.001762534 0.002461709 13 1 -0.006328668 -0.000080855 -0.001534423 14 6 -0.043051487 -0.012794466 -0.011417076 15 1 -0.008503038 -0.000066303 -0.002520332 16 1 -0.027574942 -0.002597445 0.003747229 ------------------------------------------------------------------- Cartesian Forces: Max 0.043051487 RMS 0.015104484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030343695 RMS 0.007223178 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01135 0.02093 0.02131 0.02418 0.02931 Eigenvalues --- 0.02963 0.03249 0.03392 0.03591 0.04050 Eigenvalues --- 0.04467 0.04707 0.05177 0.05298 0.06607 Eigenvalues --- 0.07325 0.09558 0.11087 0.11366 0.11800 Eigenvalues --- 0.13266 0.13623 0.15122 0.15785 0.16000 Eigenvalues --- 0.16728 0.30092 0.30357 0.32048 0.32505 Eigenvalues --- 0.33610 0.34264 0.34264 0.34475 0.35263 Eigenvalues --- 0.35950 0.35950 0.51182 0.52968 0.56153 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.91727287D-02 EMin= 1.13491092D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.03450791 RMS(Int)= 0.00141867 Iteration 2 RMS(Cart)= 0.00131559 RMS(Int)= 0.00056679 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00056679 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056679 Iteration 1 RMS(Cart)= 0.00000794 RMS(Int)= 0.00000987 Iteration 2 RMS(Cart)= 0.00000440 RMS(Int)= 0.00001102 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00001246 Iteration 4 RMS(Cart)= 0.00000137 RMS(Int)= 0.00001343 Iteration 5 RMS(Cart)= 0.00000077 RMS(Int)= 0.00001401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04160 0.00077 0.00000 0.00121 0.00121 2.04282 R2 2.04221 0.00376 0.00000 0.00481 0.00514 2.04736 R3 2.53408 0.00654 0.00000 0.00254 0.00289 2.53698 R4 4.18364 0.02469 0.00000 0.00000 0.00000 4.18364 R5 4.02288 0.01474 0.00000 0.02298 0.02266 4.04553 R6 2.06886 -0.00029 0.00000 -0.00048 -0.00048 2.06838 R7 2.77479 0.00070 0.00000 -0.01176 -0.01110 2.76369 R8 4.04192 0.02920 0.00000 0.17503 0.17538 4.21730 R9 2.06886 0.00094 0.00000 0.00153 0.00153 2.07039 R10 2.51284 0.02035 0.00000 0.01964 0.02098 2.53381 R11 3.83271 0.03034 0.00000 0.21458 0.21523 4.04794 R12 2.04160 0.00126 0.00000 0.00197 0.00197 2.04358 R13 2.04221 0.00507 0.00000 0.00766 0.00789 2.05011 R14 4.15740 0.02106 0.00000 0.00000 0.00001 4.15740 R15 4.07814 0.01514 0.00000 0.02764 0.02635 4.10449 R16 3.84228 0.01277 0.00000 0.03765 0.03751 3.87979 R17 2.04418 0.00780 0.00000 0.01098 0.01020 2.05438 R18 2.04416 -0.00116 0.00000 -0.00203 -0.00240 2.04176 R19 2.50826 0.01825 0.00000 0.02554 0.02488 2.53314 R20 2.04418 0.00107 0.00000 -0.00185 -0.00221 2.04196 R21 2.04416 0.00772 0.00000 0.00943 0.00894 2.05310 A1 1.97495 -0.00157 0.00000 -0.00922 -0.00946 1.96549 A2 2.14444 -0.00189 0.00000 -0.01026 -0.01052 2.13392 A3 2.16379 0.00347 0.00000 0.01951 0.01923 2.18303 A4 1.51341 0.00534 0.00000 0.00189 0.00249 1.51589 A5 2.10409 0.00124 0.00000 0.01221 0.01190 2.11599 A6 2.18377 -0.00053 0.00000 -0.02468 -0.02522 2.15855 A7 1.32417 -0.00331 0.00000 -0.04062 -0.04123 1.28294 A8 1.99533 -0.00072 0.00000 0.01244 0.01217 2.00750 A9 1.56151 0.00380 0.00000 0.01864 0.01856 1.58007 A10 1.84063 -0.00180 0.00000 -0.01834 -0.01823 1.82240 A11 1.99533 -0.00086 0.00000 0.01103 0.01058 2.00591 A12 2.18973 -0.00062 0.00000 -0.02376 -0.02456 2.16517 A13 1.81020 0.00089 0.00000 -0.00715 -0.00723 1.80297 A14 2.09813 0.00149 0.00000 0.01276 0.01241 2.11054 A15 1.57382 0.00484 0.00000 0.02576 0.02490 1.59872 A16 2.15040 -0.00292 0.00000 -0.01072 -0.01163 2.13877 A17 2.15783 0.00367 0.00000 0.02327 0.02237 2.18021 A18 1.97495 -0.00075 0.00000 -0.01261 -0.01315 1.96180 A19 1.68990 -0.00092 0.00000 -0.01214 -0.01257 1.67733 A20 1.90188 -0.00390 0.00000 -0.00415 -0.00474 1.89714 A21 1.52062 0.00451 0.00000 0.00753 0.00806 1.52868 A22 1.97257 0.00255 0.00000 0.01452 0.01436 1.98693 A23 2.15530 -0.00303 0.00000 -0.01139 -0.01211 2.14319 A24 2.15531 0.00048 0.00000 -0.00314 -0.00279 2.15253 A25 1.52774 0.00634 0.00000 0.00492 0.00449 1.53222 A26 1.49807 0.00061 0.00000 -0.01775 -0.01808 1.47999 A27 2.15530 0.00331 0.00000 0.00092 0.00136 2.15666 A28 2.15531 -0.00564 0.00000 -0.01795 -0.01829 2.13702 A29 1.97257 0.00233 0.00000 0.01703 0.01693 1.98950 A30 1.55684 0.00089 0.00000 -0.02191 -0.02213 1.53471 A31 1.58433 0.00668 0.00000 0.00657 0.00610 1.59043 A32 1.35771 0.00285 0.00000 -0.01374 -0.01300 1.34471 D1 -1.50550 0.00303 0.00000 0.03904 0.03940 -1.46610 D2 1.63530 0.00219 0.00000 0.08046 0.08123 1.71653 D3 0.00079 0.00145 0.00000 0.03196 0.03220 0.03299 D4 -3.14155 -0.00085 0.00000 -0.02201 -0.02115 3.12048 D5 1.41116 0.00351 0.00000 0.02435 0.02356 1.43472 D6 -3.13994 0.00238 0.00000 -0.01338 -0.01347 3.12977 D7 0.00090 0.00007 0.00000 -0.06736 -0.06682 -0.06592 D8 -1.72957 0.00443 0.00000 -0.02099 -0.02211 -1.75168 D9 -0.93641 -0.00003 0.00000 -0.01055 -0.01023 -0.94664 D10 -3.14089 0.00168 0.00000 0.04953 0.04898 -3.09191 D11 0.00142 -0.00147 0.00000 -0.01201 -0.01157 -0.01016 D12 -1.45610 0.00736 0.00000 0.07865 0.07700 -1.37909 D13 0.00000 -0.00050 0.00000 -0.00148 -0.00136 -0.00136 D14 -3.14088 -0.00364 0.00000 -0.06302 -0.06191 3.08039 D15 1.68479 0.00518 0.00000 0.02764 0.02667 1.71146 D16 -1.68549 -0.00374 0.00000 -0.01803 -0.01758 -1.70307 D17 1.45681 -0.00688 0.00000 -0.07957 -0.07813 1.37868 D18 -0.00070 0.00194 0.00000 0.01109 0.01045 0.00974 D19 1.17919 -0.00435 0.00000 -0.05502 -0.05465 1.12454 D20 -2.97860 -0.00365 0.00000 -0.04112 -0.04105 -3.01965 D21 -0.96906 -0.00347 0.00000 -0.02470 -0.02519 -0.99425 D22 -3.14156 -0.00036 0.00000 0.00582 0.00499 -3.13656 D23 0.00090 0.00122 0.00000 0.08449 0.08436 0.08526 D24 0.00078 -0.00368 0.00000 -0.05907 -0.05902 -0.05824 D25 -3.13995 -0.00210 0.00000 0.01960 0.02035 -3.11960 D26 0.96946 0.00175 0.00000 0.00657 0.00713 0.97659 D27 2.97892 0.00227 0.00000 0.02415 0.02396 3.00288 D28 -1.60829 -0.00296 0.00000 -0.09128 -0.09241 -1.70070 D29 1.53409 -0.00153 0.00000 -0.01969 -0.02005 1.51404 D30 -0.32433 0.00207 0.00000 0.00315 0.00358 -0.32075 D31 -2.24247 0.00285 0.00000 0.02157 0.02207 -2.22040 D32 -0.19376 0.00038 0.00000 0.00091 0.00069 -0.19307 D33 0.95326 -0.00160 0.00000 -0.01009 -0.01061 0.94265 D34 -1.91162 0.00404 0.00000 0.00314 0.00317 -1.90845 D35 1.22997 -0.00118 0.00000 0.03731 0.03737 1.26734 D36 1.66450 -0.00473 0.00000 0.03162 0.03142 1.69593 D37 -1.47709 0.00050 0.00000 -0.00254 -0.00299 -1.48008 D38 -3.13857 0.00468 0.00000 -0.02450 -0.02421 3.12040 D39 0.00302 -0.00129 0.00000 -0.02195 -0.02157 -0.01855 D40 0.00302 -0.00109 0.00000 0.01321 0.01323 0.01625 D41 -3.13857 -0.00706 0.00000 0.01575 0.01587 -3.12270 D42 1.56159 -0.00070 0.00000 -0.01633 -0.01613 1.54547 D43 -1.58000 0.00471 0.00000 -0.01864 -0.01856 -1.59856 D44 -1.31839 0.00504 0.00000 0.00878 0.00831 -1.31008 D45 -1.92523 0.00462 0.00000 0.02761 0.02820 -1.89703 D46 1.82321 -0.00038 0.00000 0.01109 0.01071 1.83392 D47 1.21636 -0.00080 0.00000 0.02992 0.03061 1.24697 Item Value Threshold Converged? Maximum Force 0.023327 0.000450 NO RMS Force 0.005547 0.000300 NO Maximum Displacement 0.114796 0.001800 NO RMS Displacement 0.035378 0.001200 NO Predicted change in Energy=-1.462978D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.106031 -1.158587 -0.010005 2 1 0 1.087292 -0.078096 0.017809 3 1 0 1.110632 -1.549295 -1.020507 4 6 0 1.166499 -1.903266 1.105400 5 1 0 1.168651 -1.440607 2.097348 6 6 0 1.167705 -3.365748 1.104984 7 1 0 1.171973 -3.827835 2.098366 8 6 0 1.097545 -4.116340 -0.003857 9 1 0 1.095680 -5.197377 0.024602 10 1 0 1.108423 -3.729432 -1.017330 11 6 0 -0.966493 -1.933073 -0.088197 12 1 0 -0.977612 -1.349363 0.828870 13 1 0 -1.019213 -1.335591 -0.986872 14 6 0 -0.932367 -3.273097 -0.095573 15 1 0 -0.940042 -3.865989 -0.998916 16 1 0 -0.896642 -3.860239 0.817864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081011 0.000000 3 H 1.083415 1.800853 0.000000 4 C 1.342509 2.126117 2.155898 0.000000 5 H 2.127062 2.487477 3.120288 1.094541 0.000000 6 C 2.473573 3.463679 2.796510 1.462482 2.165861 7 H 3.402126 4.289106 3.863014 2.165635 2.387230 8 C 2.957772 4.038315 2.761063 2.476469 3.402891 9 H 4.038952 5.119293 3.794862 3.467608 4.291262 10 H 2.761152 3.795289 2.180141 2.800757 3.865691 11 C 2.213888 2.769515 2.308883 2.444426 3.094830 12 H 2.254257 2.556906 2.796593 2.231701 2.494755 13 H 2.345690 2.651045 2.140804 3.078505 3.782881 14 C 2.938289 3.781522 2.828576 2.779210 3.546998 15 H 3.534740 4.414969 3.093995 3.566222 4.462725 16 H 3.463379 4.345192 3.570605 2.858141 3.428867 6 7 8 9 10 6 C 0.000000 7 H 1.095605 0.000000 8 C 1.340835 2.123232 0.000000 9 H 2.127741 2.486356 1.081414 0.000000 10 H 2.154065 3.117897 1.084871 1.800180 0.000000 11 C 2.833909 3.597807 3.005665 3.862767 2.897494 12 H 2.957098 3.517834 3.557510 4.444390 3.663977 13 H 3.644174 4.531144 3.630365 4.517659 3.202848 14 C 2.420790 3.090202 2.200004 2.798263 2.285324 15 H 3.019807 3.749029 2.281355 2.639006 2.053095 16 H 2.142076 2.433084 2.172003 2.527163 2.721274 11 12 13 14 15 11 C 0.000000 12 H 1.087131 0.000000 13 H 1.080454 1.816271 0.000000 14 C 1.340478 2.134805 2.134452 0.000000 15 H 2.136884 3.110566 2.531665 1.080560 0.000000 16 H 2.130679 2.512205 3.105792 1.086453 1.817308 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 -1.410461 -0.618862 0.602472 2 1 0 -2.486763 -0.716111 0.575950 3 1 0 -1.058085 -0.134032 1.505001 4 6 0 -0.623006 -1.101887 -0.371660 5 1 0 -1.047108 -1.591177 -1.254130 6 6 0 0.833073 -0.965437 -0.379874 7 1 0 1.329850 -1.370410 -1.268446 8 6 0 1.533653 -0.336314 0.574710 9 1 0 2.610773 -0.245875 0.541698 10 1 0 1.112300 0.071241 1.487565 11 6 0 -0.821964 1.332005 -0.263026 12 1 0 -1.370471 0.876661 -1.083791 13 1 0 -1.454268 1.724968 0.520015 14 6 0 0.514801 1.430794 -0.249477 15 1 0 1.071322 1.897572 0.550531 16 1 0 1.135878 1.045367 -1.053273 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3738622 4.0222094 2.6262444 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 145.6343433578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_frozen_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.012046 0.000391 -0.003124 Ang= 1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.133139385831 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0063 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 0.020133327 0.009757533 -0.001944553 2 1 0.000286402 0.001080617 -0.000051050 3 1 0.007619938 -0.000336251 -0.000482254 4 6 0.024155899 -0.007054733 0.011226000 5 1 0.001424287 0.000138471 -0.001393095 6 6 0.025536633 0.008292506 0.014834389 7 1 0.001587619 0.000088797 -0.001282477 8 6 0.027123997 -0.010955964 -0.005437553 9 1 -0.000912887 -0.000819962 0.000279161 10 1 0.007584497 0.000040093 -0.000443282 11 6 -0.029062660 -0.000387359 -0.005430433 12 1 -0.016397917 -0.000392264 -0.001121229 13 1 -0.005796932 -0.000095944 -0.001115389 14 6 -0.032908158 0.001088846 -0.005907386 15 1 -0.008031445 0.000377719 -0.001782673 16 1 -0.022342600 -0.000822108 0.000051826 ------------------------------------------------------------------- Cartesian Forces: Max 0.032908158 RMS 0.011257580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022862759 RMS 0.005172581 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.49D-02 DEPred=-1.46D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.97D-01 DXNew= 5.0454D-01 1.1908D+00 Trust test= 1.02D+00 RLast= 3.97D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05514506 RMS(Int)= 0.02328840 Iteration 2 RMS(Cart)= 0.02032913 RMS(Int)= 0.00327711 Iteration 3 RMS(Cart)= 0.00024612 RMS(Int)= 0.00326777 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00326777 Iteration 1 RMS(Cart)= 0.00012548 RMS(Int)= 0.00015227 Iteration 2 RMS(Cart)= 0.00006676 RMS(Int)= 0.00017009 Iteration 3 RMS(Cart)= 0.00003583 RMS(Int)= 0.00019161 Iteration 4 RMS(Cart)= 0.00001940 RMS(Int)= 0.00020556 Iteration 5 RMS(Cart)= 0.00001059 RMS(Int)= 0.00021364 Iteration 6 RMS(Cart)= 0.00000583 RMS(Int)= 0.00021816 Iteration 7 RMS(Cart)= 0.00000323 RMS(Int)= 0.00022067 Iteration 8 RMS(Cart)= 0.00000180 RMS(Int)= 0.00022205 Iteration 9 RMS(Cart)= 0.00000101 RMS(Int)= 0.00022281 Iteration 10 RMS(Cart)= 0.00000057 RMS(Int)= 0.00022323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04282 0.00107 0.00242 0.00000 0.00242 2.04524 R2 2.04736 0.00165 0.01029 0.00000 0.01220 2.05956 R3 2.53698 0.00571 0.00579 0.00000 0.00758 2.54455 R4 4.18364 0.02078 0.00000 0.00000 0.00000 4.18364 R5 4.04553 0.01203 0.04531 0.00000 0.04261 4.08814 R6 2.06838 -0.00120 -0.00096 0.00000 -0.00096 2.06743 R7 2.76369 -0.00100 -0.02219 0.00000 -0.01910 2.74459 R8 4.21730 0.02236 0.35076 0.00000 0.35189 4.56919 R9 2.07039 -0.00119 0.00307 0.00000 0.00307 2.07346 R10 2.53381 0.00700 0.04195 0.00000 0.04872 2.58253 R11 4.04794 0.02286 0.43046 0.00000 0.43237 4.48031 R12 2.04358 0.00083 0.00394 0.00000 0.00394 2.04752 R13 2.05011 0.00213 0.01579 0.00000 0.01698 2.06708 R14 4.15740 0.01803 0.00001 0.00000 0.00000 4.15740 R15 4.10449 0.01149 0.05270 0.00000 0.04573 4.15022 R16 3.87979 0.01123 0.07502 0.00000 0.07361 3.95340 R17 2.05438 0.00271 0.02041 0.00000 0.01581 2.07019 R18 2.04176 -0.00053 -0.00479 0.00000 -0.00675 2.03501 R19 2.53314 0.00366 0.04975 0.00000 0.04664 2.57978 R20 2.04196 0.00001 -0.00443 0.00000 -0.00640 2.03556 R21 2.05310 0.00312 0.01788 0.00000 0.01526 2.06835 A1 1.96549 -0.00042 -0.01893 0.00000 -0.01996 1.94553 A2 2.13392 -0.00034 -0.02104 0.00000 -0.02230 2.11162 A3 2.18303 0.00080 0.03847 0.00000 0.03599 2.21901 A4 1.51589 0.00384 0.00497 0.00000 0.00870 1.52459 A5 2.11599 -0.00036 0.02379 0.00000 0.02170 2.13769 A6 2.15855 0.00070 -0.05043 0.00000 -0.05320 2.10535 A7 1.28294 -0.00192 -0.08246 0.00000 -0.08559 1.19736 A8 2.00750 -0.00040 0.02434 0.00000 0.02265 2.03015 A9 1.58007 0.00297 0.03711 0.00000 0.03631 1.61638 A10 1.82240 -0.00214 -0.03646 0.00000 -0.03561 1.78679 A11 2.00591 -0.00003 0.02116 0.00000 0.01797 2.02388 A12 2.16517 0.00038 -0.04912 0.00000 -0.05301 2.11216 A13 1.80297 -0.00078 -0.01447 0.00000 -0.01448 1.78848 A14 2.11054 -0.00044 0.02482 0.00000 0.02262 2.13317 A15 1.59872 0.00336 0.04981 0.00000 0.04483 1.64355 A16 2.13877 -0.00140 -0.02325 0.00000 -0.02832 2.11045 A17 2.18021 0.00107 0.04475 0.00000 0.03829 2.21849 A18 1.96180 0.00031 -0.02631 0.00000 -0.02912 1.93268 A19 1.67733 -0.00065 -0.02514 0.00000 -0.02803 1.64930 A20 1.89714 -0.00437 -0.00949 0.00000 -0.01314 1.88400 A21 1.52868 0.00422 0.01612 0.00000 0.01941 1.54809 A22 1.98693 0.00182 0.02872 0.00000 0.02792 2.01485 A23 2.14319 -0.00230 -0.02422 0.00000 -0.02848 2.11471 A24 2.15253 0.00058 -0.00557 0.00000 -0.00381 2.14872 A25 1.53222 0.00421 0.00897 0.00000 0.00546 1.53768 A26 1.47999 0.00123 -0.03616 0.00000 -0.03823 1.44176 A27 2.15666 0.00164 0.00272 0.00000 0.00506 2.16172 A28 2.13702 -0.00276 -0.03658 0.00000 -0.03851 2.09851 A29 1.98950 0.00112 0.03386 0.00000 0.03343 2.02293 A30 1.53471 0.00015 -0.04427 0.00000 -0.04578 1.48893 A31 1.59043 0.00436 0.01220 0.00000 0.00873 1.59915 A32 1.34471 0.00360 -0.02601 0.00000 -0.02217 1.32254 D1 -1.46610 0.00125 0.07879 0.00000 0.08064 -1.38546 D2 1.71653 0.00049 0.16246 0.00000 0.16700 1.88353 D3 0.03299 0.00019 0.06440 0.00000 0.06578 0.09876 D4 3.12048 -0.00126 -0.04230 0.00000 -0.03720 3.08328 D5 1.43472 0.00274 0.04712 0.00000 0.04224 1.47696 D6 3.12977 0.00103 -0.02694 0.00000 -0.02778 3.10200 D7 -0.06592 -0.00043 -0.13365 0.00000 -0.13075 -0.19667 D8 -1.75168 0.00357 -0.04423 0.00000 -0.05131 -1.80299 D9 -0.94664 -0.00051 -0.02046 0.00000 -0.01899 -0.96563 D10 -3.09191 0.00105 0.09796 0.00000 0.09472 -2.99719 D11 -0.01016 -0.00067 -0.02315 0.00000 -0.02048 -0.03064 D12 -1.37909 0.00449 0.15401 0.00000 0.14436 -1.23473 D13 -0.00136 -0.00032 -0.00271 0.00000 -0.00200 -0.00335 D14 3.08039 -0.00204 -0.12382 0.00000 -0.11720 2.96319 D15 1.71146 0.00312 0.05334 0.00000 0.04765 1.75911 D16 -1.70307 -0.00253 -0.03516 0.00000 -0.03236 -1.73543 D17 1.37868 -0.00425 -0.15627 0.00000 -0.14756 1.23112 D18 0.00974 0.00091 0.02089 0.00000 0.01729 0.02703 D19 1.12454 -0.00145 -0.10930 0.00000 -0.10715 1.01739 D20 -3.01965 -0.00251 -0.08209 0.00000 -0.08158 -3.10123 D21 -0.99425 -0.00236 -0.05038 0.00000 -0.05322 -1.04748 D22 -3.13656 0.00062 0.00998 0.00000 0.00542 -3.13115 D23 0.08526 0.00099 0.16872 0.00000 0.16807 0.25333 D24 -0.05824 -0.00118 -0.11805 0.00000 -0.11748 -0.17572 D25 -3.11960 -0.00081 0.04069 0.00000 0.04517 -3.07443 D26 0.97659 0.00084 0.01426 0.00000 0.01761 0.99420 D27 3.00288 0.00163 0.04793 0.00000 0.04647 3.04935 D28 -1.70070 -0.00174 -0.18482 0.00000 -0.19132 -1.89202 D29 1.51404 -0.00133 -0.04011 0.00000 -0.04202 1.47202 D30 -0.32075 0.00156 0.00716 0.00000 0.00963 -0.31112 D31 -2.22040 0.00148 0.04414 0.00000 0.04653 -2.17387 D32 -0.19307 0.00029 0.00137 0.00000 0.00017 -0.19290 D33 0.94265 -0.00056 -0.02121 0.00000 -0.02420 0.91845 D34 -1.90845 0.00365 0.00633 0.00000 0.00610 -1.90236 D35 1.26734 0.00024 0.07474 0.00000 0.07498 1.34232 D36 1.69593 -0.00400 0.06285 0.00000 0.06235 1.75828 D37 -1.48008 -0.00063 -0.00597 0.00000 -0.00856 -1.48864 D38 3.12040 0.00305 -0.04843 0.00000 -0.04689 3.07351 D39 -0.01855 -0.00067 -0.04315 0.00000 -0.04068 -0.05923 D40 0.01625 -0.00070 0.02646 0.00000 0.02683 0.04309 D41 -3.12270 -0.00441 0.03174 0.00000 0.03304 -3.08966 D42 1.54547 0.00079 -0.03225 0.00000 -0.03131 1.51416 D43 -1.59856 0.00421 -0.03712 0.00000 -0.03737 -1.63594 D44 -1.31008 0.00154 0.01661 0.00000 0.01399 -1.29609 D45 -1.89703 0.00308 0.05641 0.00000 0.05989 -1.83714 D46 1.83392 -0.00185 0.02142 0.00000 0.01976 1.85368 D47 1.24697 -0.00030 0.06122 0.00000 0.06566 1.31262 Item Value Threshold Converged? Maximum Force 0.016883 0.000450 NO RMS Force 0.003334 0.000300 NO Maximum Displacement 0.232053 0.001800 NO RMS Displacement 0.071578 0.001200 NO Predicted change in Energy=-1.312583D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.096955 -1.214596 0.019134 2 1 0 1.040436 -0.133784 0.016326 3 1 0 1.109150 -1.616055 -0.994029 4 6 0 1.279104 -1.896282 1.165972 5 1 0 1.287098 -1.407794 2.144863 6 6 0 1.281694 -3.348646 1.171026 7 1 0 1.294770 -3.825488 2.159135 8 6 0 1.064711 -4.057253 0.022795 9 1 0 1.057444 -5.140703 0.030166 10 1 0 1.092343 -3.677129 -1.002514 11 6 0 -0.992329 -1.928919 -0.141908 12 1 0 -1.056224 -1.383487 0.806005 13 1 0 -1.033620 -1.320464 -1.029460 14 6 0 -0.989252 -3.293724 -0.172838 15 1 0 -0.989005 -3.873428 -1.080718 16 1 0 -0.995211 -3.866179 0.760031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082293 0.000000 3 H 1.089870 1.795179 0.000000 4 C 1.346518 2.117793 2.184724 0.000000 5 H 2.142943 2.492913 3.150823 1.094035 0.000000 6 C 2.432108 3.424452 2.778328 1.452374 2.171472 7 H 3.381640 4.276095 3.854671 2.169896 2.417747 8 C 2.842842 3.923549 2.644873 2.454101 3.401802 9 H 3.926321 5.006967 3.670802 3.444627 4.296428 10 H 2.666056 3.687279 2.061160 2.812228 3.885073 11 C 2.213888 2.716557 2.289150 2.621264 3.270578 12 H 2.298667 2.565411 2.825430 2.417911 2.698942 13 H 2.376995 2.608369 2.163352 3.240398 3.933152 14 C 2.951590 3.760404 2.809309 2.981727 3.756360 15 H 3.553912 4.393981 3.083099 3.755135 4.654500 16 H 3.457886 4.315985 3.545154 3.036082 3.629098 6 7 8 9 10 6 C 0.000000 7 H 1.097227 0.000000 8 C 1.366616 2.161154 0.000000 9 H 2.136193 2.513687 1.083499 0.000000 10 H 2.206361 3.171594 1.093854 1.791561 0.000000 11 C 2.985062 3.758003 2.964514 3.814018 2.853549 12 H 3.075865 3.649863 3.501543 4.380204 3.626000 13 H 3.783693 4.675861 3.605585 4.482140 3.174006 14 C 2.639352 3.307208 2.200003 2.764327 2.273411 15 H 3.240651 3.964161 2.338650 2.651039 2.092047 16 H 2.370876 2.683870 2.196202 2.523986 2.738646 11 12 13 14 15 11 C 0.000000 12 H 1.095498 0.000000 13 H 1.076880 1.836685 0.000000 14 C 1.365159 2.147469 2.151633 0.000000 15 H 2.159280 3.124747 2.553867 1.077173 0.000000 16 H 2.136932 2.483867 3.111979 1.094525 1.840774 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 -1.178962 -0.887989 0.592094 2 1 0 -2.216829 -1.194384 0.574444 3 1 0 -0.951795 -0.299564 1.480895 4 6 0 -0.306031 -1.343232 -0.326524 5 1 0 -0.614832 -1.961044 -1.174970 6 6 0 1.067571 -0.871597 -0.339556 7 1 0 1.673624 -1.181404 -1.200154 8 6 0 1.497773 0.068768 0.553909 9 1 0 2.520356 0.426530 0.536572 10 1 0 0.989170 0.393848 1.466138 11 6 0 -1.134071 1.143491 -0.286752 12 1 0 -1.522251 0.580577 -1.142649 13 1 0 -1.857187 1.387086 0.473139 14 6 0 0.151426 1.602603 -0.267499 15 1 0 0.559696 2.210798 0.522259 16 1 0 0.833807 1.365294 -1.089707 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2271351 3.9729787 2.5204687 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 144.4863325676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_frozen_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992635 0.017590 0.002995 -0.119822 Ang= 13.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.118707814215 A.U. after 15 cycles NFock= 14 Conv=0.16D-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 0.017116180 0.015899272 -0.002071642 2 1 -0.000610240 0.001604159 -0.000522158 3 1 0.006974708 -0.001258128 0.004409578 4 6 0.007739711 -0.010717238 0.003725767 5 1 0.003143335 0.000385772 -0.003253046 6 6 0.002166605 -0.003282377 -0.011674270 7 1 0.003355973 -0.000499831 -0.005855661 8 6 0.031085178 -0.003964842 0.014748681 9 1 -0.003544030 0.000094060 0.001002546 10 1 0.005686458 0.001709193 0.007262044 11 6 -0.021278466 -0.023387229 0.001482257 12 1 -0.009307330 -0.002398793 -0.006572439 13 1 -0.004672862 0.000306185 -0.000896816 14 6 -0.015604607 0.024154862 0.004744924 15 1 -0.007090727 0.000706063 -0.001013471 16 1 -0.015159886 0.000648872 -0.005516293 ------------------------------------------------------------------- Cartesian Forces: Max 0.031085178 RMS 0.009845731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019726611 RMS 0.004584961 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01076 0.02012 0.02133 0.02255 0.02533 Eigenvalues --- 0.02868 0.03288 0.03311 0.03452 0.03898 Eigenvalues --- 0.04709 0.04870 0.05175 0.05536 0.06603 Eigenvalues --- 0.07562 0.09525 0.10603 0.11350 0.11840 Eigenvalues --- 0.12974 0.13580 0.15331 0.15813 0.15944 Eigenvalues --- 0.17196 0.30444 0.31114 0.32418 0.32726 Eigenvalues --- 0.33752 0.34263 0.34315 0.34543 0.35651 Eigenvalues --- 0.35941 0.35962 0.52755 0.53814 0.57364 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.42756464D-03 EMin= 1.07571027D-02 Quartic linear search produced a step of 0.31978. Iteration 1 RMS(Cart)= 0.04289699 RMS(Int)= 0.00572401 Iteration 2 RMS(Cart)= 0.00517679 RMS(Int)= 0.00102155 Iteration 3 RMS(Cart)= 0.00001389 RMS(Int)= 0.00102144 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102144 Iteration 1 RMS(Cart)= 0.00006370 RMS(Int)= 0.00007922 Iteration 2 RMS(Cart)= 0.00003590 RMS(Int)= 0.00008842 Iteration 3 RMS(Cart)= 0.00002030 RMS(Int)= 0.00010019 Iteration 4 RMS(Cart)= 0.00001151 RMS(Int)= 0.00010824 Iteration 5 RMS(Cart)= 0.00000654 RMS(Int)= 0.00011313 Iteration 6 RMS(Cart)= 0.00000372 RMS(Int)= 0.00011599 Iteration 7 RMS(Cart)= 0.00000212 RMS(Int)= 0.00011763 Iteration 8 RMS(Cart)= 0.00000121 RMS(Int)= 0.00011857 Iteration 9 RMS(Cart)= 0.00000069 RMS(Int)= 0.00011911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04524 0.00164 0.00077 0.00505 0.00583 2.05107 R2 2.05956 -0.00299 0.00390 -0.01168 -0.00773 2.05183 R3 2.54455 0.00411 0.00242 0.00964 0.01205 2.55660 R4 4.18364 0.01469 0.00000 0.00000 0.00000 4.18364 R5 4.08814 0.00731 0.01363 0.06586 0.07879 4.16693 R6 2.06743 -0.00272 -0.00031 -0.00889 -0.00920 2.05823 R7 2.74459 -0.00130 -0.00611 -0.00165 -0.00674 2.73785 R8 4.56919 0.01180 0.11253 0.12479 0.23776 4.80695 R9 2.07346 -0.00502 0.00098 -0.01668 -0.01570 2.05776 R10 2.58253 -0.01973 0.01558 -0.04111 -0.02387 2.55866 R11 4.48031 0.00981 0.13827 0.11751 0.25498 4.73529 R12 2.04752 -0.00006 0.00126 -0.00039 0.00087 2.04839 R13 2.06708 -0.00358 0.00543 -0.01753 -0.01239 2.05470 R14 4.15740 0.01434 0.00000 0.00000 0.00000 4.15740 R15 4.15022 0.00729 0.01462 0.03667 0.04975 4.19997 R16 3.95340 0.00869 0.02354 0.07412 0.09726 4.05065 R17 2.07019 -0.00459 0.00506 -0.01997 -0.01561 2.05458 R18 2.03501 0.00171 -0.00216 0.00074 -0.00147 2.03354 R19 2.57978 -0.01831 0.01491 -0.03662 -0.02272 2.55706 R20 2.03556 -0.00122 -0.00205 -0.00366 -0.00565 2.02991 R21 2.06835 -0.00392 0.00488 -0.02147 -0.01727 2.05109 A1 1.94553 0.00188 -0.00638 0.00728 0.00018 1.94571 A2 2.11162 0.00333 -0.00713 0.01565 0.00783 2.11945 A3 2.21901 -0.00516 0.01151 -0.02876 -0.01975 2.19926 A4 1.52459 0.00109 0.00278 -0.00714 -0.00343 1.52116 A5 2.13769 -0.00329 0.00694 -0.02905 -0.02196 2.11573 A6 2.10535 0.00365 -0.01701 0.02869 0.00963 2.11498 A7 1.19736 0.00086 -0.02737 -0.02986 -0.05783 1.13953 A8 2.03015 -0.00032 0.00724 -0.00130 0.00560 2.03575 A9 1.61638 0.00187 0.01161 0.02719 0.03860 1.65498 A10 1.78679 -0.00294 -0.01139 -0.01129 -0.02209 1.76470 A11 2.02388 0.00114 0.00575 0.01325 0.01848 2.04236 A12 2.11216 0.00333 -0.01695 0.01679 -0.00255 2.10961 A13 1.78848 -0.00247 -0.00463 -0.01527 -0.01955 1.76893 A14 2.13317 -0.00434 0.00723 -0.03066 -0.02330 2.10987 A15 1.64355 0.00120 0.01434 0.02559 0.03894 1.68250 A16 2.11045 0.00272 -0.00906 0.01469 0.00479 2.11524 A17 2.21849 -0.00500 0.01224 -0.03484 -0.02640 2.19209 A18 1.93268 0.00241 -0.00931 0.01540 0.00517 1.93786 A19 1.64930 -0.00042 -0.00896 -0.02501 -0.03524 1.61406 A20 1.88400 -0.00544 -0.00420 -0.00198 -0.00681 1.87719 A21 1.54809 0.00426 0.00621 0.00034 0.00717 1.55526 A22 2.01485 0.00066 0.00893 0.00828 0.01595 2.03080 A23 2.11471 -0.00120 -0.00911 -0.01049 -0.02201 2.09270 A24 2.14872 0.00059 -0.00122 -0.00282 -0.00363 2.14509 A25 1.53768 -0.00034 0.00175 -0.02836 -0.02848 1.50920 A26 1.44176 0.00281 -0.01223 -0.01554 -0.02793 1.41383 A27 2.16172 -0.00125 0.00162 -0.01338 -0.01133 2.15039 A28 2.09851 0.00238 -0.01232 0.00598 -0.00892 2.08958 A29 2.02293 -0.00113 0.01069 0.00677 0.01628 2.03921 A30 1.48893 -0.00096 -0.01464 -0.03106 -0.04559 1.44334 A31 1.59915 -0.00110 0.00279 -0.03640 -0.03484 1.56431 A32 1.32254 0.00447 -0.00709 -0.01335 -0.01977 1.30277 D1 -1.38546 -0.00212 0.02579 -0.01053 0.01519 -1.37027 D2 1.88353 -0.00295 0.05340 0.04042 0.09378 1.97731 D3 0.09876 -0.00254 0.02103 -0.01371 0.00705 0.10582 D4 3.08328 -0.00222 -0.01190 -0.02661 -0.03794 3.04534 D5 1.47696 0.00222 0.01351 0.01508 0.02812 1.50508 D6 3.10200 -0.00181 -0.00888 -0.07000 -0.07954 3.02246 D7 -0.19667 -0.00150 -0.04181 -0.08291 -0.12454 -0.32121 D8 -1.80299 0.00295 -0.01641 -0.04121 -0.05847 -1.86147 D9 -0.96563 -0.00161 -0.00607 0.01801 0.01328 -0.95235 D10 -2.99719 -0.00025 0.03029 0.01440 0.04439 -2.95280 D11 -0.03064 0.00006 -0.00655 0.00734 0.00082 -0.02982 D12 -1.23473 0.00017 0.04617 0.04002 0.08480 -1.14992 D13 -0.00335 -0.00024 -0.00064 -0.00039 -0.00106 -0.00442 D14 2.96319 0.00007 -0.03748 -0.00744 -0.04464 2.91856 D15 1.75911 0.00018 0.01524 0.02523 0.03935 1.79846 D16 -1.73543 -0.00072 -0.01035 -0.02536 -0.03540 -1.77083 D17 1.23112 -0.00041 -0.04719 -0.03242 -0.07897 1.15214 D18 0.02703 -0.00030 0.00553 0.00026 0.00501 0.03204 D19 1.01739 0.00413 -0.03427 0.01650 -0.01671 1.00068 D20 -3.10123 -0.00047 -0.02609 -0.02105 -0.04739 3.13457 D21 -1.04748 -0.00078 -0.01702 -0.01689 -0.03522 -1.08270 D22 -3.13115 0.00190 0.00173 0.04475 0.04547 -3.08568 D23 0.25333 0.00077 0.05374 0.06866 0.12210 0.37543 D24 -0.17572 0.00285 -0.03757 0.04210 0.00454 -0.17117 D25 -3.07443 0.00172 0.01445 0.06600 0.08117 -2.99325 D26 0.99420 -0.00088 0.00563 0.00878 0.01566 1.00987 D27 3.04935 0.00016 0.01486 0.02695 0.04200 3.09134 D28 -1.89202 -0.00002 -0.06118 -0.03955 -0.10155 -1.99357 D29 1.47202 -0.00121 -0.01344 -0.01840 -0.03199 1.44002 D30 -0.31112 0.00076 0.00308 0.00482 0.00927 -0.30185 D31 -2.17387 -0.00129 0.01488 -0.00933 0.00556 -2.16831 D32 -0.19290 -0.00009 0.00006 -0.00291 -0.00349 -0.19639 D33 0.91845 0.00142 -0.00774 -0.00761 -0.01708 0.90137 D34 -1.90236 0.00321 0.00195 -0.03142 -0.03038 -1.93274 D35 1.34232 0.00265 0.02398 0.02138 0.04393 1.38626 D36 1.75828 -0.00266 0.01994 0.02211 0.04293 1.80120 D37 -1.48864 -0.00219 -0.00274 -0.03232 -0.03499 -1.52363 D38 3.07351 0.00062 -0.01500 -0.06921 -0.08243 2.99108 D39 -0.05923 0.00090 -0.01301 0.01980 0.00787 -0.05136 D40 0.04309 0.00001 0.00858 -0.01288 -0.00412 0.03896 D41 -3.08966 0.00029 0.01057 0.07613 0.08617 -3.00348 D42 1.51416 0.00369 -0.01001 0.05372 0.04299 1.55715 D43 -1.63594 0.00344 -0.01195 -0.03177 -0.04500 -1.68093 D44 -1.29609 -0.00428 0.00448 -0.04948 -0.04510 -1.34119 D45 -1.83714 -0.00003 0.01915 -0.03603 -0.01547 -1.85261 D46 1.85368 -0.00402 0.00632 0.03280 0.03968 1.89336 D47 1.31262 0.00023 0.02100 0.04624 0.06932 1.38194 Item Value Threshold Converged? Maximum Force 0.018995 0.000450 NO RMS Force 0.003518 0.000300 NO Maximum Displacement 0.172416 0.001800 NO RMS Displacement 0.046908 0.001200 NO Predicted change in Energy=-5.187125D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.079186 -1.209626 0.040383 2 1 0 0.989455 -0.127982 0.046574 3 1 0 1.127221 -1.598826 -0.972105 4 6 0 1.343567 -1.902193 1.172097 5 1 0 1.378336 -1.407336 2.141732 6 6 0 1.345519 -3.350967 1.181713 7 1 0 1.385767 -3.839146 2.154238 8 6 0 1.048327 -4.053557 0.063091 9 1 0 0.997944 -5.136256 0.076953 10 1 0 1.113515 -3.678976 -0.955563 11 6 0 -1.000898 -1.936394 -0.174917 12 1 0 -1.121575 -1.418000 0.773129 13 1 0 -1.059521 -1.329901 -1.061895 14 6 0 -0.996658 -3.289111 -0.208337 15 1 0 -1.016327 -3.855116 -1.121092 16 1 0 -1.065797 -3.850545 0.717988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085377 0.000000 3 H 1.085779 1.794455 0.000000 4 C 1.352893 2.130733 2.176336 0.000000 5 H 2.131723 2.485490 3.129809 1.089167 0.000000 6 C 2.441087 3.435542 2.785064 1.448807 2.168044 7 H 3.387734 4.286262 3.854854 2.172134 2.431853 8 C 2.844189 3.926051 2.665250 2.438324 3.381145 9 H 3.927640 5.008373 3.691970 3.431903 4.279352 10 H 2.662851 3.691778 2.080261 2.781514 3.850158 11 C 2.213887 2.698318 2.297467 2.704096 3.362666 12 H 2.328881 2.578464 2.852301 2.543727 2.850043 13 H 2.409056 2.621376 2.205045 3.330626 4.026459 14 C 2.948770 3.741972 2.819798 3.050539 3.834644 15 H 3.569147 4.390687 3.115740 3.826450 4.729911 16 H 3.469085 4.304920 3.568751 3.131665 3.737661 6 7 8 9 10 6 C 0.000000 7 H 1.088919 0.000000 8 C 1.353983 2.129022 0.000000 9 H 2.128041 2.479520 1.083959 0.000000 10 H 2.174710 3.125803 1.087298 1.789724 0.000000 11 C 3.057309 3.839480 2.956071 3.781260 2.848990 12 H 3.160673 3.749157 3.486945 4.336179 3.618842 13 H 3.860402 4.755971 3.623109 4.474201 3.201804 14 C 2.724309 3.400037 2.200003 2.733454 2.272261 15 H 3.336973 4.061785 2.388402 2.670939 2.143514 16 H 2.505806 2.841322 2.222527 2.514559 2.753110 11 12 13 14 15 11 C 0.000000 12 H 1.087238 0.000000 13 H 1.076104 1.838185 0.000000 14 C 1.353136 2.116585 2.137993 0.000000 15 H 2.139387 3.088475 2.526278 1.074183 0.000000 16 H 2.113165 2.433809 3.085721 1.085388 1.839751 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.298332 -1.449435 0.554743 2 1 0 0.120929 -2.519028 0.504319 3 1 0 -0.120066 -1.019222 1.459605 4 6 0 1.148563 -0.834207 -0.299026 5 1 0 1.607607 -1.374493 -1.125861 6 6 0 1.292572 0.607411 -0.305358 7 1 0 1.851143 1.045129 -1.131279 8 6 0 0.552856 1.383151 0.521877 9 1 0 0.618854 2.464497 0.485779 10 1 0 0.073746 1.051897 1.439996 11 6 0 -1.539799 -0.543375 -0.282887 12 1 0 -1.228213 -1.093192 -1.167591 13 1 0 -2.083531 -1.101298 0.459458 14 6 0 -1.424055 0.804418 -0.250720 15 1 0 -1.835345 1.411650 0.534124 16 1 0 -0.975939 1.326273 -1.090319 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3113492 3.8467899 2.4493168 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 144.1274126766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_frozen_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.841594 -0.000423 0.004677 -0.540091 Ang= -65.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112288096588 A.U. after 14 cycles NFock= 13 Conv=0.56D-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 0.020349922 0.012456748 0.002007680 2 1 -0.000937873 -0.000708819 0.000497059 3 1 0.004049521 -0.001734674 0.002333974 4 6 0.000463901 -0.004384083 -0.001638217 5 1 0.003174992 0.000648238 -0.000233949 6 6 -0.002702091 0.004253150 -0.002255303 7 1 0.003565892 -0.000123919 0.000060064 8 6 0.030441914 -0.012403265 0.001003019 9 1 -0.003733849 -0.000043162 0.000762045 10 1 0.002809424 0.001851444 0.002476075 11 6 -0.020724003 -0.009641903 0.001007146 12 1 -0.004977909 0.002370126 -0.003200341 13 1 -0.002031277 0.001942598 -0.001004635 14 6 -0.015830488 0.010777552 0.002405780 15 1 -0.003897784 -0.002004348 -0.002027779 16 1 -0.010020292 -0.003255684 -0.002192616 ------------------------------------------------------------------- Cartesian Forces: Max 0.030441914 RMS 0.007737787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012435457 RMS 0.002783101 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.42D-03 DEPred=-5.19D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 5.39D-01 DXNew= 8.4853D-01 1.6175D+00 Trust test= 1.24D+00 RLast= 5.39D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01052 0.01419 0.02088 0.02278 0.02606 Eigenvalues --- 0.02834 0.03205 0.03243 0.03368 0.03868 Eigenvalues --- 0.04763 0.04915 0.05300 0.05762 0.06837 Eigenvalues --- 0.07610 0.09491 0.10357 0.11365 0.11702 Eigenvalues --- 0.12887 0.13349 0.14910 0.15471 0.15838 Eigenvalues --- 0.17218 0.30487 0.31363 0.32404 0.32819 Eigenvalues --- 0.33758 0.34263 0.34446 0.34643 0.35482 Eigenvalues --- 0.35942 0.36024 0.52882 0.53862 0.61702 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.45055935D-03 EMin= 1.05169388D-02 Quartic linear search produced a step of 0.58373. Iteration 1 RMS(Cart)= 0.03824600 RMS(Int)= 0.00133467 Iteration 2 RMS(Cart)= 0.00101884 RMS(Int)= 0.00087172 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00087172 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087172 Iteration 1 RMS(Cart)= 0.00005894 RMS(Int)= 0.00006032 Iteration 2 RMS(Cart)= 0.00002951 RMS(Int)= 0.00006743 Iteration 3 RMS(Cart)= 0.00001481 RMS(Int)= 0.00007537 Iteration 4 RMS(Cart)= 0.00000745 RMS(Int)= 0.00008010 Iteration 5 RMS(Cart)= 0.00000376 RMS(Int)= 0.00008263 Iteration 6 RMS(Cart)= 0.00000191 RMS(Int)= 0.00008394 Iteration 7 RMS(Cart)= 0.00000097 RMS(Int)= 0.00008460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05107 -0.00063 0.00340 -0.00400 -0.00060 2.05046 R2 2.05183 -0.00099 -0.00451 -0.00284 -0.00774 2.04408 R3 2.55660 -0.00125 0.00703 -0.00504 0.00146 2.55806 R4 4.18364 0.01244 0.00000 0.00000 -0.00001 4.18363 R5 4.16693 0.00645 0.04599 0.03389 0.08078 4.24771 R6 2.05823 0.00019 -0.00537 0.00340 -0.00197 2.05626 R7 2.73785 0.00082 -0.00394 -0.00282 -0.00666 2.73119 R8 4.80695 0.00802 0.13879 0.06417 0.20344 5.01039 R9 2.05776 0.00024 -0.00916 0.00619 -0.00298 2.05478 R10 2.55866 -0.00180 -0.01394 0.01439 0.00042 2.55908 R11 4.73529 0.00691 0.14884 0.05180 0.20016 4.93545 R12 2.04839 0.00023 0.00051 0.00134 0.00185 2.05024 R13 2.05470 -0.00048 -0.00723 -0.00009 -0.00782 2.04688 R14 4.15740 0.01146 0.00000 0.00000 0.00000 4.15740 R15 4.19997 0.00749 0.02904 0.05315 0.08193 4.28190 R16 4.05065 0.00636 0.05677 0.03745 0.09499 4.14565 R17 2.05458 -0.00069 -0.00911 -0.00024 -0.00876 2.04582 R18 2.03354 0.00197 -0.00086 0.00669 0.00630 2.03984 R19 2.55706 0.00012 -0.01326 0.01777 0.00442 2.56148 R20 2.02991 0.00238 -0.00330 0.00996 0.00708 2.03699 R21 2.05109 -0.00046 -0.01008 -0.00288 -0.01260 2.03849 A1 1.94571 0.00165 0.00011 0.01298 0.01245 1.95816 A2 2.11945 0.00118 0.00457 0.00441 0.00852 2.12797 A3 2.19926 -0.00258 -0.01153 -0.01967 -0.03333 2.16594 A4 1.52116 0.00134 -0.00200 -0.00944 -0.01179 1.50937 A5 2.11573 -0.00211 -0.01282 -0.00237 -0.01403 2.10170 A6 2.11498 0.00301 0.00562 0.00252 0.00621 2.12119 A7 1.13953 0.00119 -0.03376 -0.01333 -0.04739 1.09214 A8 2.03575 -0.00059 0.00327 0.00397 0.00743 2.04318 A9 1.65498 0.00098 0.02253 0.02631 0.04884 1.70382 A10 1.76470 -0.00067 -0.01290 0.00646 -0.00617 1.75853 A11 2.04236 -0.00108 0.01079 -0.00640 0.00455 2.04691 A12 2.10961 0.00374 -0.00149 0.00809 0.00494 2.11454 A13 1.76893 0.00034 -0.01141 0.00754 -0.00402 1.76491 A14 2.10987 -0.00226 -0.01360 0.00631 -0.00649 2.10338 A15 1.68250 0.00096 0.02273 0.02682 0.05000 1.73250 A16 2.11524 0.00296 0.00280 0.01466 0.01814 2.13338 A17 2.19209 -0.00358 -0.01541 -0.01506 -0.03222 2.15987 A18 1.93786 0.00139 0.00302 0.00919 0.01196 1.94982 A19 1.61406 -0.00049 -0.02057 -0.03018 -0.05132 1.56274 A20 1.87719 -0.00239 -0.00398 0.00062 -0.00323 1.87396 A21 1.55526 0.00181 0.00418 -0.00771 -0.00367 1.55159 A22 2.03080 -0.00107 0.00931 -0.01719 -0.00957 2.02123 A23 2.09270 0.00044 -0.01285 0.02005 0.00596 2.09866 A24 2.14509 0.00100 -0.00212 -0.00434 -0.00616 2.13893 A25 1.50920 -0.00049 -0.01663 -0.02499 -0.04233 1.46687 A26 1.41383 0.00174 -0.01631 -0.00632 -0.02193 1.39190 A27 2.15039 0.00066 -0.00661 -0.00758 -0.01538 2.13501 A28 2.08958 0.00107 -0.00521 0.01887 0.01051 2.10009 A29 2.03921 -0.00164 0.00951 -0.01617 -0.00945 2.02976 A30 1.44334 0.00072 -0.02661 -0.01325 -0.03941 1.40393 A31 1.56431 -0.00065 -0.02034 -0.03510 -0.05535 1.50897 A32 1.30277 0.00249 -0.01154 -0.02307 -0.03481 1.26797 D1 -1.37027 -0.00103 0.00887 0.00777 0.01605 -1.35421 D2 1.97731 -0.00260 0.05474 0.01902 0.07200 2.04931 D3 0.10582 -0.00253 0.00412 -0.03807 -0.03446 0.07136 D4 3.04534 -0.00077 -0.02215 -0.01304 -0.03595 3.00939 D5 1.50508 0.00078 0.01642 -0.01173 0.00530 1.51038 D6 3.02246 -0.00083 -0.04643 -0.04983 -0.09589 2.92657 D7 -0.32121 0.00094 -0.07270 -0.02481 -0.09738 -0.41859 D8 -1.86147 0.00248 -0.03413 -0.02350 -0.05613 -1.91759 D9 -0.95235 -0.00124 0.00775 0.00118 0.01085 -0.94150 D10 -2.95280 -0.00170 0.02591 -0.02582 0.00042 -2.95238 D11 -0.02982 0.00005 0.00048 0.01530 0.01535 -0.01447 D12 -1.14992 -0.00073 0.04950 0.00775 0.05838 -1.09155 D13 -0.00442 -0.00021 -0.00062 -0.00259 -0.00342 -0.00783 D14 2.91856 0.00154 -0.02605 0.03853 0.01152 2.93008 D15 1.79846 0.00076 0.02297 0.03099 0.05455 1.85300 D16 -1.77083 -0.00079 -0.02066 -0.03780 -0.05911 -1.82994 D17 1.15214 0.00095 -0.04610 0.00333 -0.04417 1.10797 D18 0.03204 0.00017 0.00293 -0.00422 -0.00115 0.03089 D19 1.00068 0.00377 -0.00976 0.02071 0.01156 1.01223 D20 3.13457 0.00071 -0.02766 0.00769 -0.02092 3.11365 D21 -1.08270 0.00022 -0.02056 0.02019 -0.00086 -1.08355 D22 -3.08568 0.00166 0.02654 0.02924 0.05587 -3.02981 D23 0.37543 -0.00181 0.07127 -0.00864 0.06200 0.43743 D24 -0.17117 0.00366 0.00265 0.07038 0.07272 -0.09845 D25 -2.99325 0.00019 0.04738 0.03251 0.07886 -2.91439 D26 1.00987 -0.00107 0.00914 -0.00727 0.00222 1.01208 D27 3.09134 -0.00184 0.02452 -0.00431 0.02131 3.11266 D28 -1.99357 0.00274 -0.05928 0.00772 -0.05034 -2.04391 D29 1.44002 -0.00079 -0.01868 -0.02829 -0.04677 1.39326 D30 -0.30185 0.00030 0.00541 0.00225 0.00854 -0.29330 D31 -2.16831 -0.00160 0.00325 -0.01146 -0.00904 -2.17735 D32 -0.19639 -0.00074 -0.00204 -0.01249 -0.01475 -0.21114 D33 0.90137 0.00119 -0.00997 0.00594 -0.00547 0.89590 D34 -1.93274 0.00276 -0.01774 -0.01621 -0.03349 -1.96623 D35 1.38626 0.00042 0.02565 -0.00669 0.01852 1.40478 D36 1.80120 -0.00265 0.02506 0.01534 0.04030 1.84150 D37 -1.52363 -0.00030 -0.02042 0.00815 -0.01169 -1.53532 D38 2.99108 0.00131 -0.04812 -0.04055 -0.08751 2.90357 D39 -0.05136 0.00016 0.00459 0.02051 0.02546 -0.02590 D40 0.03896 -0.00097 -0.00241 -0.02927 -0.03165 0.00731 D41 -3.00348 -0.00212 0.05030 0.03179 0.08132 -2.92216 D42 1.55715 0.00134 0.02510 0.01687 0.04043 1.59758 D43 -1.68093 0.00259 -0.02627 -0.04071 -0.06720 -1.74813 D44 -1.34119 -0.00046 -0.02633 -0.02235 -0.04890 -1.39009 D45 -1.85261 -0.00046 -0.00903 -0.02679 -0.03598 -1.88859 D46 1.89336 -0.00165 0.02316 0.03457 0.05791 1.95127 D47 1.38194 -0.00165 0.04046 0.03014 0.07084 1.45278 Item Value Threshold Converged? Maximum Force 0.003364 0.000450 NO RMS Force 0.001330 0.000300 NO Maximum Displacement 0.159045 0.001800 NO RMS Displacement 0.038630 0.001200 NO Predicted change in Energy=-2.262791D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.063493 -1.205155 0.062352 2 1 0 0.943786 -0.126813 0.076557 3 1 0 1.152257 -1.593200 -0.943419 4 6 0 1.382182 -1.904721 1.176559 5 1 0 1.462500 -1.402277 2.138390 6 6 0 1.381966 -3.349960 1.187579 7 1 0 1.469465 -3.840980 2.153788 8 6 0 1.045565 -4.058941 0.083923 9 1 0 0.940649 -5.138682 0.099477 10 1 0 1.138788 -3.679841 -0.926438 11 6 0 -1.010283 -1.936221 -0.195097 12 1 0 -1.185693 -1.412843 0.736211 13 1 0 -1.076032 -1.336988 -1.090521 14 6 0 -0.993036 -3.291279 -0.223985 15 1 0 -1.037483 -3.848806 -1.145464 16 1 0 -1.130061 -3.857226 0.684075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085059 0.000000 3 H 1.081681 1.798361 0.000000 4 C 1.353666 2.136154 2.155044 0.000000 5 H 2.123204 2.479320 3.103264 1.088126 0.000000 6 C 2.442897 3.437303 2.771303 1.445281 2.168869 7 H 3.389173 4.287921 3.840030 2.170644 2.438762 8 C 2.853924 3.933452 2.673329 2.438817 3.384159 9 H 3.935620 5.011923 3.701736 3.437086 4.288381 10 H 2.665979 3.697030 2.086753 2.762768 3.832134 11 C 2.213884 2.676965 2.313921 2.757955 3.441643 12 H 2.357129 2.573655 2.884389 2.651383 2.996522 13 H 2.433940 2.627977 2.247790 3.391871 4.107830 14 C 2.943334 3.722292 2.829018 3.086377 3.895998 15 H 3.586336 4.389988 3.150165 3.876342 4.797823 16 H 3.497385 4.311137 3.603266 3.219655 3.855279 6 7 8 9 10 6 C 0.000000 7 H 1.087345 0.000000 8 C 1.354207 2.124039 0.000000 9 H 2.139685 2.486739 1.084938 0.000000 10 H 2.153375 3.102113 1.083160 1.794430 0.000000 11 C 3.103757 3.910821 2.968216 3.761472 2.862442 12 H 3.247927 3.867200 3.522191 4.336893 3.647861 13 H 3.909418 4.824424 3.645479 4.464972 3.228206 14 C 2.763438 3.466971 2.200001 2.693819 2.277958 15 H 3.397892 4.143659 2.427887 2.669582 2.193781 16 H 2.611727 2.986278 2.265882 2.504341 2.787990 11 12 13 14 15 11 C 0.000000 12 H 1.082602 0.000000 13 H 1.079438 1.831591 0.000000 14 C 1.355476 2.118399 2.139399 0.000000 15 H 2.135865 3.081652 2.512714 1.077931 0.000000 16 H 2.116023 2.445572 3.082808 1.078723 1.831899 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318887 -1.446523 0.529034 2 1 0 0.142551 -2.514770 0.457559 3 1 0 -0.072110 -1.028355 1.446798 4 6 0 1.196781 -0.810141 -0.281355 5 1 0 1.704143 -1.351623 -1.077220 6 6 0 1.308752 0.630762 -0.291210 7 1 0 1.897855 1.079412 -1.087444 8 6 0 0.524727 1.399831 0.501075 9 1 0 0.521227 2.482779 0.435489 10 1 0 0.078681 1.052830 1.425125 11 6 0 -1.551131 -0.575092 -0.274038 12 1 0 -1.281968 -1.119940 -1.169985 13 1 0 -2.094432 -1.135648 0.471473 14 6 0 -1.450391 0.776221 -0.240563 15 1 0 -1.902682 1.368856 0.537993 16 1 0 -1.079010 1.316116 -1.097438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3452983 3.7693915 2.3992914 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 143.7407491858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_frozen_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.000137 0.000704 -0.010107 Ang= 1.16 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(RPM6) = 0.109469253750 A.U. after 14 cycles NFock= 13 Conv=0.41D-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 0.020603382 0.011005410 0.000725853 2 1 -0.000728132 -0.001149046 0.000684456 3 1 0.000915164 -0.001521644 -0.000850486 4 6 -0.001705565 -0.002902096 0.000381695 5 1 0.001956917 -0.000140580 0.001257919 6 6 -0.002729905 0.003006580 -0.000531260 7 1 0.001995521 0.000162449 0.001455594 8 6 0.025791000 -0.011099823 -0.000365682 9 1 -0.001871912 0.001290210 0.001353927 10 1 0.000976276 0.001459032 -0.000796249 11 6 -0.018508813 -0.009610978 -0.000897915 12 1 -0.001996770 0.002873907 -0.000929547 13 1 0.000028430 0.001099987 0.000066324 14 6 -0.018672557 0.011110720 -0.001502687 15 1 -0.000433735 -0.001686019 -0.000701472 16 1 -0.005619300 -0.003898110 0.000649531 ------------------------------------------------------------------- Cartesian Forces: Max 0.025791000 RMS 0.007021618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010831801 RMS 0.002275851 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -2.82D-03 DEPred=-2.26D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.80D-01 DXNew= 1.4270D+00 1.4395D+00 Trust test= 1.25D+00 RLast= 4.80D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01059 0.01169 0.02091 0.02322 0.02649 Eigenvalues --- 0.02811 0.03096 0.03165 0.03319 0.03771 Eigenvalues --- 0.04733 0.04926 0.05311 0.05908 0.06667 Eigenvalues --- 0.07668 0.08948 0.10304 0.11361 0.11686 Eigenvalues --- 0.12803 0.13342 0.14877 0.15370 0.15716 Eigenvalues --- 0.17242 0.30520 0.31434 0.32295 0.32945 Eigenvalues --- 0.33636 0.34268 0.34457 0.34738 0.35778 Eigenvalues --- 0.35994 0.36246 0.52589 0.54209 0.61563 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.72322793D-04 EMin= 1.05854036D-02 Quartic linear search produced a step of 0.44257. Iteration 1 RMS(Cart)= 0.02025151 RMS(Int)= 0.00057124 Iteration 2 RMS(Cart)= 0.00037224 RMS(Int)= 0.00044333 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00044333 Iteration 1 RMS(Cart)= 0.00004543 RMS(Int)= 0.00005065 Iteration 2 RMS(Cart)= 0.00002256 RMS(Int)= 0.00005661 Iteration 3 RMS(Cart)= 0.00001125 RMS(Int)= 0.00006331 Iteration 4 RMS(Cart)= 0.00000565 RMS(Int)= 0.00006733 Iteration 5 RMS(Cart)= 0.00000285 RMS(Int)= 0.00006950 Iteration 6 RMS(Cart)= 0.00000146 RMS(Int)= 0.00007063 Iteration 7 RMS(Cart)= 0.00000075 RMS(Int)= 0.00007122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05046 -0.00105 -0.00027 -0.00317 -0.00343 2.04703 R2 2.04408 0.00142 -0.00343 0.00494 0.00144 2.04553 R3 2.55806 0.00105 0.00065 0.00558 0.00606 2.56412 R4 4.18363 0.01083 0.00000 0.00000 0.00000 4.18364 R5 4.24771 0.00470 0.03575 -0.01057 0.02599 4.27369 R6 2.05626 0.00119 -0.00087 0.00408 0.00321 2.05947 R7 2.73119 0.00004 -0.00295 -0.00657 -0.00992 2.72127 R8 5.01039 0.00539 0.09004 -0.00035 0.08967 5.10005 R9 2.05478 0.00138 -0.00132 0.00423 0.00292 2.05770 R10 2.55908 0.00052 0.00019 0.00133 0.00120 2.56028 R11 4.93545 0.00455 0.08858 0.01588 0.10477 5.04022 R12 2.05024 -0.00108 0.00082 -0.00455 -0.00373 2.04651 R13 2.04688 0.00177 -0.00346 0.00377 0.00028 2.04716 R14 4.15740 0.00987 0.00000 0.00000 -0.00001 4.15739 R15 4.28190 0.00647 0.03626 0.03816 0.07430 4.35620 R16 4.14565 0.00468 0.04204 0.00024 0.04308 4.18872 R17 2.04582 0.00094 -0.00388 0.00196 -0.00152 2.04430 R18 2.03984 0.00093 0.00279 0.00191 0.00484 2.04468 R19 2.56148 -0.00038 0.00196 -0.00032 0.00204 2.56351 R20 2.03699 0.00147 0.00313 0.00435 0.00743 2.04442 R21 2.03849 0.00174 -0.00557 0.00356 -0.00158 2.03691 A1 1.95816 0.00069 0.00551 0.00874 0.01410 1.97226 A2 2.12797 -0.00010 0.00377 0.00135 0.00504 2.13301 A3 2.16594 -0.00005 -0.01475 -0.00632 -0.02152 2.14442 A4 1.50937 0.00080 -0.00522 -0.00515 -0.01067 1.49870 A5 2.10170 -0.00037 -0.00621 0.01022 0.00446 2.10617 A6 2.12119 0.00152 0.00275 -0.00358 -0.00154 2.11964 A7 1.09214 0.00142 -0.02097 0.00377 -0.01743 1.07471 A8 2.04318 -0.00086 0.00329 -0.00303 0.00031 2.04349 A9 1.70382 0.00061 0.02161 0.01153 0.03320 1.73702 A10 1.75853 -0.00035 -0.00273 0.00386 0.00098 1.75952 A11 2.04691 -0.00108 0.00201 -0.00294 -0.00115 2.04576 A12 2.11454 0.00207 0.00219 -0.00191 -0.00023 2.11431 A13 1.76491 0.00055 -0.00178 0.00945 0.00749 1.77240 A14 2.10338 -0.00067 -0.00287 0.00994 0.00717 2.11055 A15 1.73250 0.00037 0.02213 0.00640 0.02886 1.76136 A16 2.13338 0.00067 0.00803 -0.00516 0.00299 2.13637 A17 2.15987 -0.00088 -0.01426 0.00002 -0.01431 2.14556 A18 1.94982 0.00100 0.00530 0.01117 0.01641 1.96623 A19 1.56274 -0.00038 -0.02271 -0.01592 -0.03867 1.52408 A20 1.87396 -0.00154 -0.00143 0.00269 0.00110 1.87506 A21 1.55159 0.00102 -0.00163 -0.00985 -0.01142 1.54017 A22 2.02123 -0.00110 -0.00424 -0.01518 -0.02015 2.00108 A23 2.09866 0.00063 0.00264 0.01614 0.01849 2.11715 A24 2.13893 0.00103 -0.00273 -0.00362 -0.00641 2.13252 A25 1.46687 0.00047 -0.01873 -0.01343 -0.03201 1.43486 A26 1.39190 0.00226 -0.00971 0.00901 -0.00043 1.39147 A27 2.13501 0.00128 -0.00680 -0.00201 -0.00959 2.12543 A28 2.10009 0.00047 0.00465 0.01610 0.01982 2.11992 A29 2.02976 -0.00130 -0.00418 -0.01270 -0.01816 2.01160 A30 1.40393 0.00143 -0.01744 0.00457 -0.01289 1.39104 A31 1.50897 0.00044 -0.02449 -0.01795 -0.04198 1.46698 A32 1.26797 0.00191 -0.01540 -0.01715 -0.03260 1.23537 D1 -1.35421 -0.00099 0.00710 0.00296 0.00984 -1.34438 D2 2.04931 -0.00321 0.03187 -0.01304 0.01802 2.06733 D3 0.07136 -0.00199 -0.01525 -0.02787 -0.04323 0.02812 D4 3.00939 -0.00041 -0.01591 -0.00695 -0.02317 2.98622 D5 1.51038 -0.00003 0.00235 -0.01646 -0.01393 1.49645 D6 2.92657 0.00054 -0.04244 -0.00949 -0.05140 2.87517 D7 -0.41859 0.00212 -0.04310 0.01143 -0.03133 -0.44992 D8 -1.91759 0.00250 -0.02484 0.00192 -0.02210 -1.93969 D9 -0.94150 -0.00083 0.00480 -0.00176 0.00383 -0.93767 D10 -2.95238 -0.00166 0.00018 -0.02812 -0.02781 -2.98020 D11 -0.01447 0.00000 0.00679 0.00096 0.00770 -0.00677 D12 -1.09155 -0.00128 0.02584 -0.01598 0.01050 -1.08104 D13 -0.00783 -0.00009 -0.00151 -0.00639 -0.00796 -0.01579 D14 2.93008 0.00157 0.00510 0.02269 0.02755 2.95763 D15 1.85300 0.00029 0.02414 0.00575 0.03036 1.88336 D16 -1.82994 -0.00032 -0.02616 -0.02111 -0.04759 -1.87753 D17 1.10797 0.00134 -0.01955 0.00797 -0.01208 1.09589 D18 0.03089 0.00006 -0.00051 -0.00897 -0.00927 0.02162 D19 1.01223 0.00224 0.00511 0.01755 0.02284 1.03508 D20 3.11365 0.00129 -0.00926 0.02257 0.01281 3.12647 D21 -1.08355 0.00047 -0.00038 0.02379 0.02358 -1.05997 D22 -3.02981 0.00075 0.02472 0.00354 0.02827 -3.00154 D23 0.43743 -0.00254 0.02744 -0.02227 0.00467 0.44210 D24 -0.09845 0.00243 0.03219 0.03201 0.06409 -0.03435 D25 -2.91439 -0.00087 0.03490 0.00620 0.04050 -2.87390 D26 1.01208 -0.00083 0.00098 -0.00401 -0.00315 1.00893 D27 3.11266 -0.00170 0.00943 -0.00220 0.00783 3.12048 D28 -2.04391 0.00276 -0.02228 0.00398 -0.01782 -2.06172 D29 1.39326 -0.00023 -0.02070 -0.01694 -0.03776 1.35550 D30 -0.29330 0.00052 0.00378 -0.00407 -0.00010 -0.29340 D31 -2.17735 -0.00155 -0.00400 -0.00893 -0.01316 -2.19051 D32 -0.21114 -0.00082 -0.00653 -0.00216 -0.00847 -0.21961 D33 0.89590 0.00089 -0.00242 0.01139 0.00818 0.90409 D34 -1.96623 0.00255 -0.01482 -0.00131 -0.01502 -1.98124 D35 1.40478 -0.00019 0.00820 0.01166 0.02083 1.42561 D36 1.84150 -0.00238 0.01784 0.00346 0.02054 1.86204 D37 -1.53532 0.00036 -0.00517 -0.00705 -0.01209 -1.54741 D38 2.90357 0.00219 -0.03873 -0.00558 -0.04457 2.85900 D39 -0.02590 -0.00019 0.01127 -0.01210 -0.00097 -0.02687 D40 0.00731 -0.00045 -0.01401 0.00959 -0.00452 0.00279 D41 -2.92216 -0.00283 0.03599 0.00307 0.03909 -2.88307 D42 1.59758 -0.00001 0.01789 -0.03214 -0.01490 1.58268 D43 -1.74813 0.00246 -0.02974 -0.02262 -0.05167 -1.79980 D44 -1.39009 0.00059 -0.02164 0.00896 -0.01345 -1.40354 D45 -1.88859 0.00049 -0.01592 0.00889 -0.00813 -1.89672 D46 1.95127 -0.00194 0.02563 0.00182 0.02684 1.97811 D47 1.45278 -0.00204 0.03135 0.00175 0.03216 1.48494 Item Value Threshold Converged? Maximum Force 0.002236 0.000450 NO RMS Force 0.000843 0.000300 NO Maximum Displacement 0.084669 0.001800 NO RMS Displacement 0.020323 0.001200 NO Predicted change in Energy=-6.869147D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.062128 -1.202729 0.069929 2 1 0 0.923234 -0.128548 0.085977 3 1 0 1.174316 -1.599824 -0.930780 4 6 0 1.391570 -1.906153 1.182479 5 1 0 1.502322 -1.405645 2.144218 6 6 0 1.387829 -3.346164 1.189376 7 1 0 1.510957 -3.839833 2.152084 8 6 0 1.046633 -4.051239 0.083910 9 1 0 0.913452 -5.125876 0.099144 10 1 0 1.147737 -3.657472 -0.920224 11 6 0 -1.007172 -1.942440 -0.198605 12 1 0 -1.216188 -1.395326 0.710936 13 1 0 -1.067023 -1.352808 -1.103852 14 6 0 -0.998380 -3.298811 -0.219013 15 1 0 -1.048487 -3.855010 -1.145597 16 1 0 -1.174866 -3.876056 0.674003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083242 0.000000 3 H 1.082446 1.805960 0.000000 4 C 1.356873 2.140452 2.146369 0.000000 5 H 2.130169 2.490517 3.098533 1.089824 0.000000 6 C 2.439991 3.433131 2.755059 1.440033 2.165744 7 H 3.389858 4.288106 3.825575 2.166450 2.434217 8 C 2.848586 3.924632 2.656188 2.434590 3.384035 9 H 3.926072 4.997355 3.682640 3.430572 4.285932 10 H 2.648301 3.676432 2.057847 2.747350 3.819328 11 C 2.213885 2.664143 2.326447 2.768153 3.474842 12 H 2.374597 2.563674 2.907156 2.698832 3.073223 13 H 2.435892 2.622142 2.261542 3.402672 4.141773 14 C 2.953429 3.719703 2.848469 3.100892 3.927143 15 H 3.600944 4.392150 3.173778 3.895107 4.830000 16 H 3.537758 4.334930 3.643517 3.275005 3.928333 6 7 8 9 10 6 C 0.000000 7 H 1.088888 0.000000 8 C 1.354843 2.130173 0.000000 9 H 2.140330 2.495091 1.082965 0.000000 10 H 2.145918 3.099074 1.083309 1.802833 0.000000 11 C 3.103701 3.932787 2.957188 3.729841 2.847052 12 H 3.288705 3.935714 3.545052 4.338970 3.655972 13 H 3.906234 4.840702 3.627651 4.427813 3.201619 14 C 2.771244 3.494507 2.199997 2.663548 2.286078 15 H 3.412720 4.174409 2.437155 2.648337 2.216577 16 H 2.667171 3.065890 2.305202 2.500716 2.825565 11 12 13 14 15 11 C 0.000000 12 H 1.081798 0.000000 13 H 1.081998 1.821404 0.000000 14 C 1.356553 2.129672 2.138827 0.000000 15 H 2.134579 3.086241 2.502620 1.081862 0.000000 16 H 2.128013 2.481350 3.088557 1.077885 1.824105 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.404940 -1.428589 0.519748 2 1 0 0.276106 -2.500852 0.435673 3 1 0 0.014438 -1.026980 1.445981 4 6 0 1.251039 -0.736512 -0.284148 5 1 0 1.814626 -1.244329 -1.066586 6 6 0 1.272613 0.703348 -0.289910 7 1 0 1.862228 1.189422 -1.065644 8 6 0 0.440741 1.419729 0.504060 9 1 0 0.348440 2.495971 0.426620 10 1 0 0.027146 1.030738 1.426655 11 6 0 -1.515978 -0.659078 -0.267154 12 1 0 -1.256907 -1.208814 -1.162118 13 1 0 -2.023634 -1.242319 0.489705 14 6 0 -1.498229 0.697145 -0.243105 15 1 0 -1.990899 1.259606 0.538778 16 1 0 -1.202302 1.271300 -1.106013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3633215 3.7450811 2.3909603 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 143.6295748519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_frozen_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999575 -0.001231 -0.000626 -0.029118 Ang= -3.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108610333085 A.U. after 14 cycles NFock= 13 Conv=0.24D-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 0.019572613 0.007882969 0.002622240 2 1 -0.000085083 -0.000812455 0.000501443 3 1 -0.000544515 -0.000568723 -0.001275009 4 6 -0.001394295 0.001566533 -0.000087880 5 1 0.000434507 -0.000204769 0.000374643 6 6 0.000089029 0.000379416 0.000800290 7 1 0.000206024 0.000053698 0.000695962 8 6 0.021258804 -0.009663325 -0.000096103 9 1 -0.000466550 0.000547497 0.000836888 10 1 0.000432163 0.000516820 -0.001304649 11 6 -0.019078103 -0.008130617 -0.002091182 12 1 -0.000317020 0.001355480 0.000120793 13 1 0.001012155 0.000331614 0.000399994 14 6 -0.018481259 0.010002072 -0.003347902 15 1 0.000815432 -0.000895768 0.000405056 16 1 -0.003453902 -0.002360444 0.001445416 ------------------------------------------------------------------- Cartesian Forces: Max 0.021258804 RMS 0.006327514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010417316 RMS 0.002088866 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -8.59D-04 DEPred=-6.87D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 2.4000D+00 7.9468D-01 Trust test= 1.25D+00 RLast= 2.65D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.01061 0.01143 0.02070 0.02323 0.02653 Eigenvalues --- 0.02789 0.03043 0.03128 0.03315 0.03608 Eigenvalues --- 0.04407 0.04862 0.05297 0.05825 0.06647 Eigenvalues --- 0.07705 0.08261 0.10308 0.11361 0.11731 Eigenvalues --- 0.12799 0.13353 0.14821 0.15361 0.15664 Eigenvalues --- 0.17252 0.30466 0.31523 0.32180 0.32983 Eigenvalues --- 0.33699 0.34274 0.34520 0.34785 0.35828 Eigenvalues --- 0.35898 0.36034 0.52838 0.54031 0.61354 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-9.86993931D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36761 -0.36761 Iteration 1 RMS(Cart)= 0.00759595 RMS(Int)= 0.00017994 Iteration 2 RMS(Cart)= 0.00009635 RMS(Int)= 0.00015782 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00015782 Iteration 1 RMS(Cart)= 0.00000859 RMS(Int)= 0.00000992 Iteration 2 RMS(Cart)= 0.00000433 RMS(Int)= 0.00001108 Iteration 3 RMS(Cart)= 0.00000221 RMS(Int)= 0.00001242 Iteration 4 RMS(Cart)= 0.00000114 RMS(Int)= 0.00001324 Iteration 5 RMS(Cart)= 0.00000059 RMS(Int)= 0.00001369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04703 -0.00079 -0.00126 -0.00217 -0.00343 2.04360 R2 2.04553 0.00157 0.00053 0.00327 0.00379 2.04932 R3 2.56412 -0.00070 0.00223 -0.00097 0.00124 2.56536 R4 4.18364 0.01042 0.00000 0.00000 0.00000 4.18364 R5 4.27369 0.00382 0.00955 -0.02478 -0.01508 4.25862 R6 2.05947 0.00028 0.00118 0.00008 0.00126 2.06073 R7 2.72127 0.00230 -0.00365 0.00537 0.00150 2.72277 R8 5.10005 0.00405 0.03296 -0.00687 0.02594 5.12600 R9 2.05770 0.00061 0.00107 0.00108 0.00216 2.05986 R10 2.56028 0.00144 0.00044 0.00386 0.00422 2.56450 R11 5.04022 0.00354 0.03852 -0.00247 0.03619 5.07641 R12 2.04651 -0.00047 -0.00137 -0.00110 -0.00247 2.04404 R13 2.04716 0.00195 0.00010 0.00260 0.00271 2.04987 R14 4.15739 0.00938 0.00000 0.00000 0.00000 4.15739 R15 4.35620 0.00555 0.02731 0.01789 0.04508 4.40128 R16 4.18872 0.00373 0.01584 -0.01464 0.00151 4.19024 R17 2.04430 0.00088 -0.00056 0.00133 0.00092 2.04522 R18 2.04468 0.00012 0.00178 0.00028 0.00207 2.04675 R19 2.56351 -0.00087 0.00075 -0.00102 -0.00004 2.56347 R20 2.04442 0.00044 0.00273 0.00124 0.00387 2.04829 R21 2.03691 0.00169 -0.00058 0.00432 0.00393 2.04083 A1 1.97226 0.00001 0.00518 0.00342 0.00859 1.98085 A2 2.13301 -0.00068 0.00185 -0.00296 -0.00112 2.13189 A3 2.14442 0.00122 -0.00791 0.00184 -0.00605 2.13836 A4 1.49870 0.00136 -0.00392 0.00007 -0.00394 1.49475 A5 2.10617 -0.00043 0.00164 0.00224 0.00389 2.11006 A6 2.11964 0.00113 -0.00057 0.00011 -0.00062 2.11902 A7 1.07471 0.00143 -0.00641 0.00479 -0.00167 1.07304 A8 2.04349 -0.00054 0.00011 -0.00122 -0.00112 2.04237 A9 1.73702 0.00022 0.01220 -0.00077 0.01147 1.74849 A10 1.75952 -0.00064 0.00036 0.00256 0.00283 1.76234 A11 2.04576 -0.00065 -0.00042 -0.00314 -0.00366 2.04210 A12 2.11431 0.00162 -0.00009 0.00269 0.00248 2.11680 A13 1.77240 -0.00008 0.00275 0.00003 0.00279 1.77519 A14 2.11055 -0.00085 0.00264 0.00081 0.00336 2.11391 A15 1.76136 0.00005 0.01061 -0.00440 0.00629 1.76765 A16 2.13637 0.00023 0.00110 -0.00470 -0.00374 2.13263 A17 2.14556 -0.00011 -0.00526 0.00169 -0.00348 2.14209 A18 1.96623 0.00046 0.00603 0.00477 0.01074 1.97697 A19 1.52408 0.00039 -0.01421 -0.00188 -0.01610 1.50798 A20 1.87506 -0.00147 0.00040 0.00438 0.00462 1.87968 A21 1.54017 0.00093 -0.00420 -0.00612 -0.01027 1.52990 A22 2.00108 -0.00064 -0.00741 -0.00468 -0.01218 1.98890 A23 2.11715 0.00013 0.00680 0.00566 0.01242 2.12957 A24 2.13252 0.00119 -0.00236 0.00245 -0.00001 2.13252 A25 1.43486 0.00118 -0.01177 -0.00408 -0.01571 1.41915 A26 1.39147 0.00208 -0.00016 0.00961 0.00948 1.40095 A27 2.12543 0.00167 -0.00352 0.00367 -0.00007 2.12536 A28 2.11992 -0.00029 0.00729 0.00284 0.00998 2.12989 A29 2.01160 -0.00086 -0.00667 -0.00807 -0.01485 1.99675 A30 1.39104 0.00177 -0.00474 0.01251 0.00766 1.39870 A31 1.46698 0.00120 -0.01543 -0.01121 -0.02642 1.44056 A32 1.23537 0.00209 -0.01198 -0.00818 -0.02005 1.21532 D1 -1.34438 -0.00090 0.00362 0.00148 0.00508 -1.33930 D2 2.06733 -0.00293 0.00662 -0.00710 -0.00060 2.06673 D3 0.02812 -0.00123 -0.01589 -0.00465 -0.02057 0.00755 D4 2.98622 -0.00031 -0.00852 0.00256 -0.00599 2.98024 D5 1.49645 0.00025 -0.00512 -0.00389 -0.00897 1.48748 D6 2.87517 0.00112 -0.01889 0.00576 -0.01306 2.86211 D7 -0.44992 0.00204 -0.01152 0.01296 0.00153 -0.44839 D8 -1.93969 0.00260 -0.00812 0.00652 -0.00146 -1.94115 D9 -0.93767 -0.00041 0.00141 -0.00462 -0.00315 -0.94082 D10 -2.98020 -0.00083 -0.01022 -0.00061 -0.01081 -2.99100 D11 -0.00677 -0.00013 0.00283 0.00186 0.00467 -0.00210 D12 -1.08104 -0.00107 0.00386 -0.00706 -0.00305 -1.08410 D13 -0.01579 0.00006 -0.00293 0.00669 0.00374 -0.01205 D14 2.95763 0.00076 0.01013 0.00916 0.01922 2.97685 D15 1.88336 -0.00018 0.01116 0.00024 0.01150 1.89486 D16 -1.87753 0.00037 -0.01749 0.00652 -0.01105 -1.88859 D17 1.09589 0.00108 -0.00444 0.00899 0.00442 1.10031 D18 0.02162 0.00013 -0.00341 0.00007 -0.00330 0.01832 D19 1.03508 0.00141 0.00840 0.00213 0.01059 1.04567 D20 3.12647 0.00063 0.00471 0.00454 0.00920 3.13566 D21 -1.05997 -0.00007 0.00867 0.00377 0.01260 -1.04737 D22 -3.00154 0.00061 0.01039 0.00428 0.01457 -2.98697 D23 0.44210 -0.00193 0.00172 -0.00391 -0.00238 0.43972 D24 -0.03435 0.00137 0.02356 0.00648 0.03001 -0.00434 D25 -2.87390 -0.00117 0.01489 -0.00171 0.01306 -2.86084 D26 1.00893 -0.00031 -0.00116 -0.00215 -0.00341 1.00551 D27 3.12048 -0.00102 0.00288 -0.00708 -0.00413 3.11635 D28 -2.06172 0.00285 -0.00655 0.01063 0.00411 -2.05762 D29 1.35550 0.00056 -0.01388 0.00460 -0.00944 1.34607 D30 -0.29340 0.00061 -0.00004 0.00314 0.00312 -0.29028 D31 -2.19051 -0.00109 -0.00484 -0.01430 -0.01911 -2.20962 D32 -0.21961 -0.00060 -0.00311 -0.00953 -0.01264 -0.23225 D33 0.90409 0.00080 0.00301 0.00080 0.00362 0.90770 D34 -1.98124 0.00274 -0.00552 0.00881 0.00368 -1.97757 D35 1.42561 -0.00020 0.00766 -0.00517 0.00302 1.42863 D36 1.86204 -0.00263 0.00755 0.00077 0.00818 1.87023 D37 -1.54741 0.00016 -0.00445 0.01542 0.01094 -1.53647 D38 2.85900 0.00233 -0.01639 0.00641 -0.01023 2.84877 D39 -0.02687 -0.00003 -0.00035 0.01504 0.01466 -0.01220 D40 0.00279 -0.00054 -0.00166 -0.00760 -0.00933 -0.00654 D41 -2.88307 -0.00289 0.01437 0.00102 0.01556 -2.86751 D42 1.58268 0.00054 -0.00548 0.00193 -0.00374 1.57895 D43 -1.79980 0.00281 -0.01899 -0.00482 -0.02361 -1.82341 D44 -1.40354 0.00038 -0.00495 -0.01159 -0.01692 -1.42046 D45 -1.89672 0.00023 -0.00299 -0.01548 -0.01907 -1.91579 D46 1.97811 -0.00218 0.00987 -0.00500 0.00454 1.98265 D47 1.48494 -0.00233 0.01182 -0.00889 0.00239 1.48733 Item Value Threshold Converged? Maximum Force 0.002186 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.038516 0.001800 NO RMS Displacement 0.007596 0.001200 NO Predicted change in Energy=-1.840578D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061157 -1.200250 0.069562 2 1 0 0.917351 -0.128600 0.088728 3 1 0 1.175963 -1.603227 -0.930672 4 6 0 1.389281 -1.905074 1.182416 5 1 0 1.512954 -1.406907 2.144553 6 6 0 1.385340 -3.345886 1.187065 7 1 0 1.517868 -3.838067 2.150578 8 6 0 1.050679 -4.053249 0.078331 9 1 0 0.906157 -5.124982 0.100394 10 1 0 1.157061 -3.655712 -0.925320 11 6 0 -1.007796 -1.942667 -0.194148 12 1 0 -1.229463 -1.383034 0.705303 13 1 0 -1.057207 -1.353835 -1.101854 14 6 0 -0.995421 -3.299017 -0.212532 15 1 0 -1.040612 -3.857685 -1.140274 16 1 0 -1.195247 -3.885740 0.671857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081426 0.000000 3 H 1.084453 1.811237 0.000000 4 C 1.357529 2.138862 2.145170 0.000000 5 H 2.133638 2.493036 3.099856 1.090492 0.000000 6 C 2.440832 3.431659 2.750547 1.440825 2.166265 7 H 3.390766 4.286257 3.821716 2.165719 2.431172 8 C 2.853031 3.926927 2.652620 2.438916 3.389114 9 H 3.927912 4.996408 3.679490 3.431033 4.286124 10 H 2.651091 3.677808 2.052579 2.749766 3.822029 11 C 2.213886 2.660273 2.329483 2.764474 3.480048 12 H 2.384222 2.561754 2.917357 2.712561 3.097234 13 H 2.425545 2.611048 2.253564 3.392205 4.140978 14 C 2.951933 3.714970 2.847163 3.094473 3.927833 15 H 3.597651 4.387499 3.168552 3.887410 4.828778 16 H 3.558929 4.349622 3.660684 3.295982 3.955730 6 7 8 9 10 6 C 0.000000 7 H 1.090029 0.000000 8 C 1.357074 2.135129 0.000000 9 H 2.139077 2.496716 1.081658 0.000000 10 H 2.147155 3.102352 1.084744 1.809364 0.000000 11 C 3.099011 3.933098 2.960763 3.725197 2.855825 12 H 3.304857 3.957757 3.566817 4.350742 3.676886 13 H 3.895312 4.835363 3.622548 4.418342 3.198872 14 C 2.762081 3.491631 2.199998 2.654820 2.295316 15 H 3.400543 4.168443 2.428321 2.633479 2.217378 16 H 2.686320 3.090289 2.329059 2.505632 2.852585 11 12 13 14 15 11 C 0.000000 12 H 1.082283 0.000000 13 H 1.083096 1.815583 0.000000 14 C 1.356531 2.137332 2.139730 0.000000 15 H 2.136241 3.092849 2.504199 1.083908 0.000000 16 H 2.135564 2.503163 3.094454 1.079962 1.818933 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.405667 -1.429942 0.520879 2 1 0 0.274252 -2.499810 0.433732 3 1 0 0.020296 -1.021166 1.448472 4 6 0 1.248232 -0.737428 -0.287448 5 1 0 1.821220 -1.244106 -1.064709 6 6 0 1.268026 0.703248 -0.293674 7 1 0 1.863797 1.186692 -1.067950 8 6 0 0.442318 1.422823 0.507618 9 1 0 0.342856 2.496100 0.417237 10 1 0 0.036295 1.031301 1.434184 11 6 0 -1.515063 -0.659656 -0.265726 12 1 0 -1.274538 -1.222994 -1.157989 13 1 0 -2.012439 -1.241192 0.500779 14 6 0 -1.493597 0.696529 -0.243859 15 1 0 -1.980459 1.262464 0.541977 16 1 0 -1.224784 1.279261 -1.112468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3503468 3.7512143 2.3927791 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 143.5825017068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_frozen_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000413 -0.000959 -0.000033 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108376091583 A.U. after 13 cycles NFock= 12 Conv=0.59D-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 0.019018859 0.005927710 0.003036112 2 1 0.000140314 -0.000052245 0.000082756 3 1 -0.000819295 0.000227104 -0.000564104 4 6 -0.000327484 0.000668772 -0.000417590 5 1 -0.000307524 -0.000261587 -0.000092659 6 6 0.001051959 0.000148006 -0.000475729 7 1 -0.000607840 0.000029394 -0.000041440 8 6 0.019862548 -0.006694751 0.002362851 9 1 0.000136287 0.000015357 0.000248440 10 1 0.000178639 -0.000130382 -0.000531202 11 6 -0.018568630 -0.007289974 -0.002556855 12 1 0.000060688 0.000102316 0.000337345 13 1 0.000929661 -0.000244447 0.000377996 14 6 -0.019808678 0.008384511 -0.003639232 15 1 0.001129479 -0.000041471 0.000785432 16 1 -0.002068981 -0.000788315 0.001087879 ------------------------------------------------------------------- Cartesian Forces: Max 0.019862548 RMS 0.006028895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010321699 RMS 0.002016540 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -2.34D-04 DEPred=-1.84D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 2.4000D+00 3.4673D-01 Trust test= 1.27D+00 RLast= 1.16D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.01072 0.01146 0.02027 0.02293 0.02490 Eigenvalues --- 0.02755 0.03085 0.03117 0.03287 0.03397 Eigenvalues --- 0.04014 0.04873 0.05280 0.05799 0.06930 Eigenvalues --- 0.07716 0.07937 0.10387 0.11351 0.11853 Eigenvalues --- 0.12764 0.13413 0.14786 0.15328 0.15672 Eigenvalues --- 0.17245 0.30371 0.31501 0.32056 0.32943 Eigenvalues --- 0.33678 0.34275 0.34586 0.34835 0.35862 Eigenvalues --- 0.35972 0.36077 0.52736 0.54858 0.62465 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-4.05986014D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41706 -0.42675 0.00969 Iteration 1 RMS(Cart)= 0.00622009 RMS(Int)= 0.00006323 Iteration 2 RMS(Cart)= 0.00003165 RMS(Int)= 0.00005379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005379 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04360 -0.00007 -0.00140 -0.00005 -0.00145 2.04215 R2 2.04932 0.00073 0.00157 0.00046 0.00201 2.05132 R3 2.56536 -0.00130 0.00046 -0.00154 -0.00109 2.56426 R4 4.18364 0.01032 0.00000 0.00000 0.00001 4.18365 R5 4.25862 0.00374 -0.00654 -0.02067 -0.02722 4.23139 R6 2.06073 -0.00024 0.00049 -0.00085 -0.00036 2.06037 R7 2.72277 0.00092 0.00072 -0.00241 -0.00176 2.72101 R8 5.12600 0.00392 0.00995 -0.00376 0.00611 5.13211 R9 2.05986 -0.00012 0.00087 -0.00063 0.00024 2.06010 R10 2.56450 -0.00096 0.00175 -0.00182 -0.00009 2.56441 R11 5.07641 0.00326 0.01408 0.01467 0.02877 5.10518 R12 2.04404 -0.00003 -0.00099 -0.00007 -0.00106 2.04298 R13 2.04987 0.00108 0.00113 -0.00021 0.00089 2.05076 R14 4.15739 0.00929 0.00000 0.00000 0.00001 4.15740 R15 4.40128 0.00500 0.01808 0.01804 0.03604 4.43732 R16 4.19024 0.00366 0.00021 -0.01007 -0.00975 4.18049 R17 2.04522 0.00034 0.00040 0.00040 0.00084 2.04606 R18 2.04675 -0.00022 0.00082 -0.00038 0.00045 2.04721 R19 2.56347 -0.00184 -0.00004 -0.00144 -0.00140 2.56207 R20 2.04829 -0.00047 0.00154 -0.00074 0.00077 2.04905 R21 2.04083 0.00058 0.00165 0.00137 0.00313 2.04396 A1 1.98085 -0.00046 0.00345 0.00007 0.00350 1.98436 A2 2.13189 -0.00043 -0.00052 -0.00115 -0.00167 2.13023 A3 2.13836 0.00139 -0.00232 0.00145 -0.00087 2.13749 A4 1.49475 0.00168 -0.00154 0.00199 0.00042 1.49518 A5 2.11006 -0.00053 0.00158 0.00139 0.00296 2.11302 A6 2.11902 0.00113 -0.00024 -0.00030 -0.00059 2.11843 A7 1.07304 0.00141 -0.00053 0.00167 0.00112 1.07416 A8 2.04237 -0.00052 -0.00047 -0.00117 -0.00163 2.04074 A9 1.74849 0.00008 0.00446 -0.00098 0.00349 1.75198 A10 1.76234 -0.00079 0.00117 -0.00070 0.00044 1.76278 A11 2.04210 -0.00038 -0.00152 -0.00058 -0.00210 2.04000 A12 2.11680 0.00148 0.00104 -0.00017 0.00086 2.11766 A13 1.77519 -0.00029 0.00109 0.00086 0.00195 1.77713 A14 2.11391 -0.00105 0.00133 0.00029 0.00159 2.11550 A15 1.76765 -0.00006 0.00234 -0.00559 -0.00321 1.76444 A16 2.13263 0.00019 -0.00159 -0.00256 -0.00421 2.12843 A17 2.14209 0.00013 -0.00131 0.00105 -0.00020 2.14189 A18 1.97697 0.00010 0.00432 0.00113 0.00541 1.98238 A19 1.50798 0.00057 -0.00634 -0.00175 -0.00810 1.49988 A20 1.87968 -0.00183 0.00192 0.00265 0.00447 1.88415 A21 1.52990 0.00133 -0.00417 -0.00504 -0.00923 1.52067 A22 1.98890 -0.00004 -0.00488 -0.00087 -0.00574 1.98316 A23 2.12957 -0.00045 0.00500 -0.00026 0.00474 2.13431 A24 2.13252 0.00117 0.00006 0.00075 0.00079 2.13331 A25 1.41915 0.00138 -0.00624 -0.00240 -0.00860 1.41055 A26 1.40095 0.00194 0.00396 0.00833 0.01232 1.41327 A27 2.12536 0.00144 0.00006 0.00324 0.00321 2.12857 A28 2.12989 -0.00054 0.00397 0.00052 0.00442 2.13432 A29 1.99675 -0.00028 -0.00602 -0.00117 -0.00711 1.98964 A30 1.39870 0.00156 0.00332 0.00834 0.01161 1.41032 A31 1.44056 0.00149 -0.01061 -0.00688 -0.01741 1.42315 A32 1.21532 0.00236 -0.00805 -0.00799 -0.01595 1.19937 D1 -1.33930 -0.00085 0.00202 -0.00356 -0.00154 -1.34083 D2 2.06673 -0.00279 -0.00042 -0.00483 -0.00527 2.06146 D3 0.00755 -0.00086 -0.00816 0.00231 -0.00586 0.00169 D4 2.98024 -0.00030 -0.00227 0.00162 -0.00066 2.97958 D5 1.48748 0.00049 -0.00361 0.00128 -0.00232 1.48516 D6 2.86211 0.00127 -0.00495 0.00392 -0.00104 2.86107 D7 -0.44839 0.00183 0.00094 0.00323 0.00416 -0.44423 D8 -1.94115 0.00262 -0.00039 0.00289 0.00250 -1.93865 D9 -0.94082 -0.00010 -0.00135 0.00107 -0.00029 -0.94111 D10 -2.99100 -0.00050 -0.00424 0.00087 -0.00335 -2.99435 D11 -0.00210 -0.00021 0.00187 -0.00251 -0.00065 -0.00275 D12 -1.08410 -0.00091 -0.00138 -0.00549 -0.00681 -1.09091 D13 -0.01205 0.00003 0.00164 0.00045 0.00207 -0.00998 D14 2.97685 0.00032 0.00775 -0.00294 0.00477 2.98162 D15 1.89486 -0.00038 0.00450 -0.00592 -0.00139 1.89346 D16 -1.88859 0.00059 -0.00415 0.00245 -0.00172 -1.89030 D17 1.10031 0.00089 0.00196 -0.00094 0.00098 1.10130 D18 0.01832 0.00018 -0.00129 -0.00391 -0.00518 0.01313 D19 1.04567 0.00106 0.00420 0.00366 0.00789 1.05356 D20 3.13566 0.00027 0.00371 0.00559 0.00932 -3.13820 D21 -1.04737 -0.00051 0.00503 0.00379 0.00888 -1.03848 D22 -2.98697 0.00025 0.00580 -0.00070 0.00508 -2.98189 D23 0.43972 -0.00162 -0.00104 0.00084 -0.00022 0.43950 D24 -0.00434 0.00063 0.01190 -0.00430 0.00758 0.00323 D25 -2.86084 -0.00124 0.00505 -0.00276 0.00227 -2.85857 D26 1.00551 0.00003 -0.00139 0.00486 0.00345 1.00896 D27 3.11635 -0.00052 -0.00180 0.00252 0.00071 3.11706 D28 -2.05762 0.00232 0.00189 -0.00448 -0.00259 -2.06020 D29 1.34607 0.00060 -0.00357 -0.00251 -0.00613 1.33993 D30 -0.29028 0.00074 0.00130 -0.00210 -0.00078 -0.29107 D31 -2.20962 -0.00051 -0.00784 0.00007 -0.00777 -2.21739 D32 -0.23225 -0.00035 -0.00519 0.00088 -0.00438 -0.23663 D33 0.90770 0.00051 0.00143 0.00359 0.00505 0.91276 D34 -1.97757 0.00271 0.00168 0.00692 0.00865 -1.96892 D35 1.42863 -0.00021 0.00106 0.00832 0.00951 1.43814 D36 1.87023 -0.00271 0.00321 -0.00296 0.00033 1.87056 D37 -1.53647 -0.00007 0.00468 -0.00454 0.00014 -1.53633 D38 2.84877 0.00265 -0.00383 0.00693 0.00304 2.85181 D39 -0.01220 -0.00004 0.00612 -0.00430 0.00182 -0.01038 D40 -0.00654 -0.00030 -0.00385 0.00871 0.00487 -0.00167 D41 -2.86751 -0.00299 0.00611 -0.00252 0.00366 -2.86386 D42 1.57895 0.00052 -0.00141 -0.01746 -0.01897 1.55998 D43 -1.82341 0.00296 -0.00935 -0.00684 -0.01626 -1.83967 D44 -1.42046 0.00032 -0.00693 0.00268 -0.00434 -1.42481 D45 -1.91579 0.00083 -0.00788 0.00467 -0.00342 -1.91921 D46 1.98265 -0.00245 0.00163 -0.00842 -0.00685 1.97580 D47 1.48733 -0.00194 0.00068 -0.00643 -0.00593 1.48139 Item Value Threshold Converged? Maximum Force 0.000975 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.033121 0.001800 NO RMS Displacement 0.006224 0.001200 NO Predicted change in Energy=-7.045281D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.062410 -1.197928 0.069221 2 1 0 0.918311 -0.127153 0.091465 3 1 0 1.176691 -1.602017 -0.931776 4 6 0 1.387666 -1.904047 1.181389 5 1 0 1.514235 -1.409528 2.144815 6 6 0 1.383641 -3.343935 1.183096 7 1 0 1.517094 -3.836110 2.146630 8 6 0 1.051207 -4.049993 0.072919 9 1 0 0.903341 -5.120616 0.098804 10 1 0 1.159330 -3.650788 -0.930392 11 6 0 -1.004856 -1.946256 -0.191031 12 1 0 -1.233515 -1.379083 0.702461 13 1 0 -1.042783 -1.358261 -1.100119 14 6 0 -0.998757 -3.301942 -0.206491 15 1 0 -1.033177 -3.865510 -1.132203 16 1 0 -1.212774 -3.890765 0.675200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080657 0.000000 3 H 1.085514 1.813562 0.000000 4 C 1.356950 2.136722 2.145040 0.000000 5 H 2.134716 2.493162 3.101032 1.090302 0.000000 6 C 2.439109 3.428684 2.747688 1.439894 2.164229 7 H 3.388564 4.282360 3.818852 2.163633 2.426584 8 C 2.852089 3.925134 2.649103 2.438645 3.388096 9 H 3.926023 4.993491 3.676596 3.428247 4.281533 10 H 2.650498 3.676723 2.048846 2.750066 3.821793 11 C 2.213890 2.662238 2.329453 2.758528 3.477078 12 H 2.388531 2.563396 2.920535 2.715796 3.103456 13 H 2.413483 2.604111 2.239157 3.377905 4.131654 14 C 2.958260 3.720647 2.854533 3.094404 3.927467 15 H 3.598735 4.391011 3.169714 3.880789 4.822862 16 H 3.577015 4.364292 3.678353 3.311429 3.968990 6 7 8 9 10 6 C 0.000000 7 H 1.090158 0.000000 8 C 1.357027 2.136135 0.000000 9 H 2.136112 2.494041 1.081096 0.000000 10 H 2.147395 3.103290 1.085214 1.812504 0.000000 11 C 3.089765 3.923830 2.953434 3.715075 2.852330 12 H 3.307742 3.960866 3.570720 4.350819 3.681381 13 H 3.878595 4.820175 3.606416 4.402287 3.183361 14 C 2.758357 3.485975 2.200001 2.649294 2.302839 15 H 3.387279 4.153973 2.414749 2.615487 2.212220 16 H 2.701546 3.101657 2.348128 2.514500 2.874438 11 12 13 14 15 11 C 0.000000 12 H 1.082728 0.000000 13 H 1.083336 1.812763 0.000000 14 C 1.355788 2.139789 2.139721 0.000000 15 H 2.137789 3.096522 2.507472 1.084313 0.000000 16 H 2.138855 2.511916 3.097455 1.081617 1.816479 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.454798 -1.418264 0.519812 2 1 0 0.359217 -2.490910 0.429726 3 1 0 0.058339 -1.021495 1.449185 4 6 0 1.269040 -0.697158 -0.291563 5 1 0 1.858903 -1.180932 -1.070526 6 6 0 1.240448 0.742449 -0.294635 7 1 0 1.818612 1.245318 -1.070066 8 6 0 0.395501 1.433197 0.511872 9 1 0 0.259871 2.501577 0.417341 10 1 0 0.006995 1.026687 1.440044 11 6 0 -1.489327 -0.704602 -0.262732 12 1 0 -1.242225 -1.267181 -1.154216 13 1 0 -1.955836 -1.301296 0.511829 14 6 0 -1.515957 0.650820 -0.245901 15 1 0 -2.008249 1.205406 0.545185 16 1 0 -1.282648 1.244171 -1.119627 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3481069 3.7577910 2.3975670 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 143.6094849992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_frozen_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 -0.000465 -0.000969 -0.016116 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(RPM6) = 0.108277666146 A.U. after 13 cycles NFock= 12 Conv=0.47D-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 0.018714543 0.005760685 0.002587136 2 1 0.000130163 0.000343652 -0.000197445 3 1 -0.000807248 0.000595128 -0.000146596 4 6 0.000426514 0.000776608 -0.000046817 5 1 -0.000505920 0.000031831 -0.000073816 6 6 0.001429022 -0.000377831 -0.000152175 7 1 -0.000775967 -0.000188451 -0.000134205 8 6 0.019270738 -0.006517024 0.002745709 9 1 0.000306404 -0.000369451 -0.000199668 10 1 0.000047215 -0.000391185 -0.000244287 11 6 -0.019200990 -0.006172688 -0.002788259 12 1 0.000192725 -0.000462384 0.000399559 13 1 0.000754022 -0.000467850 0.000195111 14 6 -0.019352940 0.006975841 -0.003297269 15 1 0.000737187 0.000376488 0.000689870 16 1 -0.001365469 0.000086631 0.000663151 ------------------------------------------------------------------- Cartesian Forces: Max 0.019352940 RMS 0.005899185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010382037 RMS 0.002023076 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -9.84D-05 DEPred=-7.05D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 7.75D-02 DXNew= 2.4000D+00 2.3248D-01 Trust test= 1.40D+00 RLast= 7.75D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00942 0.01138 0.01644 0.02177 0.02341 Eigenvalues --- 0.02742 0.02939 0.03125 0.03244 0.03519 Eigenvalues --- 0.03907 0.04878 0.05246 0.05891 0.07020 Eigenvalues --- 0.07713 0.08336 0.10469 0.11352 0.11746 Eigenvalues --- 0.12764 0.13401 0.14841 0.15275 0.15944 Eigenvalues --- 0.17243 0.30419 0.31501 0.31831 0.33140 Eigenvalues --- 0.34200 0.34288 0.34612 0.34861 0.35889 Eigenvalues --- 0.36048 0.37065 0.52895 0.54827 0.62564 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.04416455D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.70853 -0.50270 -0.40746 0.20163 Iteration 1 RMS(Cart)= 0.00630983 RMS(Int)= 0.00010532 Iteration 2 RMS(Cart)= 0.00003405 RMS(Int)= 0.00009931 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009931 Iteration 1 RMS(Cart)= 0.00000855 RMS(Int)= 0.00001022 Iteration 2 RMS(Cart)= 0.00000443 RMS(Int)= 0.00001142 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00001283 Iteration 4 RMS(Cart)= 0.00000124 RMS(Int)= 0.00001373 Iteration 5 RMS(Cart)= 0.00000067 RMS(Int)= 0.00001423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04215 0.00032 -0.00104 0.00119 0.00014 2.04229 R2 2.05132 0.00030 0.00191 -0.00084 0.00102 2.05235 R3 2.56426 -0.00060 -0.00174 0.00128 -0.00049 2.56377 R4 4.18365 0.01038 0.00001 0.00000 0.00000 4.18364 R5 4.23139 0.00387 -0.02763 -0.01233 -0.04009 4.19130 R6 2.06037 -0.00011 -0.00064 0.00033 -0.00031 2.06007 R7 2.72101 0.00185 0.00106 0.00087 0.00206 2.72307 R8 5.13211 0.00403 -0.00841 0.01255 0.00419 5.13630 R9 2.06010 -0.00013 0.00003 0.00005 0.00008 2.06018 R10 2.56441 -0.00072 0.00056 -0.00011 0.00051 2.56492 R11 5.10518 0.00313 0.00671 0.01876 0.02537 5.13055 R12 2.04298 0.00032 -0.00051 0.00095 0.00044 2.04342 R13 2.05076 0.00084 0.00113 -0.00066 0.00036 2.05112 R14 4.15740 0.00937 0.00001 0.00000 0.00000 4.15740 R15 4.43732 0.00460 0.01983 0.01602 0.03578 4.47310 R16 4.18049 0.00370 -0.01528 -0.00281 -0.01820 4.16229 R17 2.04606 0.00009 0.00109 -0.00044 0.00059 2.04665 R18 2.04721 -0.00018 -0.00023 -0.00041 -0.00060 2.04660 R19 2.56207 -0.00145 -0.00141 0.00023 -0.00131 2.56076 R20 2.04905 -0.00056 -0.00016 -0.00105 -0.00114 2.04792 R21 2.04396 -0.00007 0.00334 -0.00027 0.00309 2.04705 A1 1.98436 -0.00072 0.00141 -0.00249 -0.00109 1.98327 A2 2.13023 -0.00013 -0.00243 0.00078 -0.00165 2.12858 A3 2.13749 0.00135 0.00248 0.00145 0.00389 2.14139 A4 1.49518 0.00181 0.00164 0.00272 0.00436 1.49954 A5 2.11302 -0.00069 0.00200 -0.00088 0.00110 2.11411 A6 2.11843 0.00114 -0.00024 0.00047 0.00030 2.11874 A7 1.07416 0.00134 0.00396 -0.00216 0.00181 1.07597 A8 2.04074 -0.00039 -0.00145 -0.00022 -0.00165 2.03909 A9 1.75198 0.00005 -0.00186 -0.00040 -0.00227 1.74971 A10 1.76278 -0.00089 0.00070 -0.00117 -0.00042 1.76236 A11 2.04000 -0.00020 -0.00201 0.00082 -0.00115 2.03885 A12 2.11766 0.00146 0.00117 0.00005 0.00132 2.11898 A13 1.77713 -0.00051 0.00044 -0.00175 -0.00133 1.77581 A14 2.11550 -0.00123 0.00037 -0.00158 -0.00119 2.11430 A15 1.76444 0.00003 -0.00680 -0.00300 -0.00983 1.75461 A16 2.12843 0.00045 -0.00435 0.00102 -0.00328 2.12514 A17 2.14189 0.00010 0.00203 -0.00020 0.00183 2.14371 A18 1.98238 -0.00015 0.00274 -0.00149 0.00123 1.98361 A19 1.49988 0.00085 -0.00126 -0.00111 -0.00242 1.49745 A20 1.88415 -0.00204 0.00390 0.00144 0.00532 1.88947 A21 1.52067 0.00153 -0.00635 -0.00247 -0.00893 1.51173 A22 1.98316 0.00025 -0.00251 0.00265 0.00020 1.98337 A23 2.13431 -0.00068 0.00218 -0.00235 -0.00018 2.13412 A24 2.13331 0.00112 0.00185 0.00016 0.00204 2.13535 A25 1.41055 0.00160 -0.00287 -0.00266 -0.00560 1.40495 A26 1.41327 0.00186 0.01077 0.00455 0.01535 1.42861 A27 2.12857 0.00122 0.00420 -0.00030 0.00392 2.13249 A28 2.13432 -0.00064 0.00119 -0.00194 -0.00078 2.13354 A29 1.98964 -0.00002 -0.00444 0.00068 -0.00351 1.98613 A30 1.41032 0.00145 0.01241 0.00436 0.01683 1.42715 A31 1.42315 0.00178 -0.00931 -0.00743 -0.01681 1.40634 A32 1.19937 0.00260 -0.00885 -0.00699 -0.01577 1.18360 D1 -1.34083 -0.00083 -0.00203 0.00073 -0.00131 -1.34214 D2 2.06146 -0.00281 -0.00749 0.00172 -0.00577 2.05569 D3 0.00169 -0.00075 0.00033 0.00269 0.00302 0.00471 D4 2.97958 -0.00037 0.00297 -0.00195 0.00102 2.98060 D5 1.48516 0.00059 -0.00068 0.00127 0.00057 1.48573 D6 2.86107 0.00133 0.00694 0.00116 0.00803 2.86910 D7 -0.44423 0.00171 0.00958 -0.00348 0.00603 -0.43820 D8 -1.93865 0.00267 0.00593 -0.00026 0.00558 -1.93307 D9 -0.94111 -0.00002 -0.00163 0.00301 0.00133 -0.93977 D10 -2.99435 -0.00033 0.00101 0.00710 0.00810 -2.98625 D11 -0.00275 -0.00023 -0.00105 0.00168 0.00063 -0.00212 D12 -1.09091 -0.00069 -0.00757 0.00279 -0.00482 -1.09573 D13 -0.00998 0.00000 0.00384 0.00258 0.00642 -0.00355 D14 2.98162 0.00010 0.00178 -0.00283 -0.00105 2.98057 D15 1.89346 -0.00035 -0.00474 -0.00173 -0.00650 1.88696 D16 -1.89030 0.00062 0.00610 0.00383 0.00995 -1.88035 D17 1.10130 0.00072 0.00404 -0.00158 0.00248 1.10378 D18 0.01313 0.00026 -0.00248 -0.00047 -0.00297 0.01016 D19 1.05356 0.00094 0.00316 -0.00080 0.00234 1.05590 D20 -3.13820 -0.00001 0.00592 -0.00138 0.00459 -3.13360 D21 -1.03848 -0.00070 0.00414 -0.00213 0.00194 -1.03654 D22 -2.98189 0.00026 0.00090 0.00238 0.00332 -2.97857 D23 0.43950 -0.00151 -0.00159 0.00562 0.00414 0.44364 D24 0.00323 0.00046 -0.00138 -0.00306 -0.00445 -0.00122 D25 -2.85857 -0.00130 -0.00387 0.00018 -0.00364 -2.86220 D26 1.00896 0.00009 0.00238 0.00357 0.00598 1.01493 D27 3.11706 -0.00030 -0.00193 0.00276 0.00078 3.11784 D28 -2.06020 0.00242 0.00260 -0.00295 -0.00035 -2.06056 D29 1.33993 0.00070 0.00133 -0.00031 0.00109 1.34102 D30 -0.29107 0.00072 0.00011 0.00083 0.00100 -0.29007 D31 -2.21739 -0.00018 -0.00679 0.00029 -0.00655 -2.22395 D32 -0.23663 -0.00019 -0.00400 -0.00155 -0.00571 -0.24234 D33 0.91276 0.00041 0.00268 -0.00116 0.00177 0.91453 D34 -1.96892 0.00261 0.00991 0.00325 0.01287 -1.95604 D35 1.43814 -0.00034 0.00316 0.00131 0.00415 1.44229 D36 1.87056 -0.00285 -0.00222 0.00055 -0.00145 1.86911 D37 -1.53633 -0.00021 0.00479 0.00205 0.00690 -1.52943 D38 2.85181 0.00262 0.00904 0.00064 0.00985 2.86165 D39 -0.01038 0.00010 0.00450 0.00746 0.01203 0.00165 D40 -0.00167 -0.00042 0.00244 -0.00179 0.00069 -0.00098 D41 -2.86386 -0.00294 -0.00209 0.00504 0.00287 -2.86098 D42 1.55998 0.00092 -0.01120 -0.00034 -0.01162 1.54836 D43 -1.83967 0.00313 -0.00596 -0.00702 -0.01334 -1.85302 D44 -1.42481 0.00019 -0.00385 -0.00808 -0.01171 -1.43651 D45 -1.91921 0.00069 -0.00471 -0.00681 -0.01130 -1.93051 D46 1.97580 -0.00235 -0.00933 -0.00165 -0.01076 1.96504 D47 1.48139 -0.00184 -0.01020 -0.00038 -0.01034 1.47105 Item Value Threshold Converged? Maximum Force 0.000587 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.029581 0.001800 NO RMS Displacement 0.006315 0.001200 NO Predicted change in Energy=-4.902652D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.062374 -1.195360 0.067643 2 1 0 0.919343 -0.124432 0.092958 3 1 0 1.170380 -1.596574 -0.935791 4 6 0 1.387452 -1.902883 1.178654 5 1 0 1.512152 -1.411112 2.143545 6 6 0 1.383791 -3.343865 1.178710 7 1 0 1.509444 -3.835992 2.143363 8 6 0 1.052669 -4.050412 0.068125 9 1 0 0.903186 -5.120940 0.098112 10 1 0 1.164205 -3.654277 -0.936239 11 6 0 -1.004170 -1.947371 -0.187657 12 1 0 -1.237005 -1.378734 0.704203 13 1 0 -1.028934 -1.359018 -1.096585 14 6 0 -0.998680 -3.302390 -0.201023 15 1 0 -1.019716 -3.870611 -1.123581 16 1 0 -1.228428 -3.889963 0.679550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080734 0.000000 3 H 1.086057 1.813435 0.000000 4 C 1.356690 2.135592 2.147515 0.000000 5 H 2.134998 2.492363 3.103790 1.090140 0.000000 6 C 2.440052 3.429186 2.751306 1.440986 2.164005 7 H 3.388425 4.281129 3.822453 2.163898 2.424882 8 C 2.855068 3.928321 2.653869 2.440744 3.388864 9 H 3.928924 4.996537 3.682595 3.428990 4.279890 10 H 2.657898 3.684971 2.057712 2.754993 3.825954 11 C 2.213889 2.664912 2.326249 2.754748 3.471880 12 H 2.392901 2.568410 2.921051 2.718015 3.103323 13 H 2.399121 2.595187 2.217943 3.363245 4.118042 14 C 2.959679 3.723527 2.855611 3.091238 3.921506 15 H 3.593199 4.390191 3.162757 3.868681 4.809740 16 H 3.589302 4.374498 3.690967 3.322712 3.974765 6 7 8 9 10 6 C 0.000000 7 H 1.090199 0.000000 8 C 1.357295 2.135704 0.000000 9 H 2.134636 2.490319 1.081330 0.000000 10 H 2.148856 3.104216 1.085407 1.813591 0.000000 11 C 3.085371 3.913923 2.952760 3.713652 2.859327 12 H 3.309905 3.956296 3.575621 4.353375 3.692554 13 H 3.864949 4.803751 3.596279 4.394593 3.178645 14 C 2.753462 3.474416 2.200003 2.648340 2.311372 15 H 3.369696 4.131679 2.397347 2.598732 2.202591 16 H 2.714972 3.105093 2.367064 2.529260 2.896724 11 12 13 14 15 11 C 0.000000 12 H 1.083040 0.000000 13 H 1.083016 1.812877 0.000000 14 C 1.355096 2.139319 2.140010 0.000000 15 H 2.138936 3.097977 2.511755 1.083711 0.000000 16 H 2.139159 2.511365 3.098409 1.083252 1.815273 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.470007 -1.415814 0.519652 2 1 0 0.387312 -2.489485 0.428119 3 1 0 0.066063 -1.025718 1.449261 4 6 0 1.273553 -0.685533 -0.293743 5 1 0 1.864672 -1.160970 -1.076650 6 6 0 1.230013 0.754794 -0.295642 7 1 0 1.794284 1.262890 -1.077927 8 6 0 0.381776 1.437885 0.514377 9 1 0 0.235718 2.504736 0.415520 10 1 0 0.002802 1.031020 1.446551 11 6 0 -1.480803 -0.718220 -0.260735 12 1 0 -1.235408 -1.280248 -1.153416 13 1 0 -1.927169 -1.319276 0.521834 14 6 0 -1.520456 0.636220 -0.246451 15 1 0 -2.002581 1.191191 0.549785 16 1 0 -1.310233 1.229871 -1.127825 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3380692 3.7657784 2.4005218 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 143.6125114361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_frozen_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000019 -0.000951 -0.004922 Ang= -0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108198640388 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.0051 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 0.018800978 0.005785415 0.002621324 2 1 0.000107109 0.000387574 -0.000256521 3 1 -0.000453070 0.000594562 0.000315700 4 6 0.000581770 -0.000221668 -0.000304706 5 1 -0.000379784 0.000157395 -0.000103219 6 6 0.000821032 0.000165638 -0.000455234 7 1 -0.000536064 -0.000163935 -0.000174215 8 6 0.019444235 -0.006275512 0.003407052 9 1 0.000311836 -0.000337266 -0.000405151 10 1 -0.000095765 -0.000361307 0.000067212 11 6 -0.019049741 -0.005673112 -0.002663248 12 1 0.000043215 -0.000553143 0.000257173 13 1 0.000334099 -0.000494383 -0.000016959 14 6 -0.019630751 0.005941820 -0.002724165 15 1 0.000256374 0.000498950 0.000263917 16 1 -0.000555474 0.000548972 0.000171040 ------------------------------------------------------------------- Cartesian Forces: Max 0.019630751 RMS 0.005877610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010449817 RMS 0.002028129 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -7.90D-05 DEPred=-4.90D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 8.52D-02 DXNew= 2.4000D+00 2.5555D-01 Trust test= 1.61D+00 RLast= 8.52D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00802 0.01140 0.01324 0.02133 0.02332 Eigenvalues --- 0.02753 0.02879 0.03128 0.03228 0.03568 Eigenvalues --- 0.03828 0.04868 0.05213 0.05908 0.06500 Eigenvalues --- 0.07668 0.07800 0.10510 0.11391 0.11695 Eigenvalues --- 0.12784 0.13405 0.14871 0.15435 0.16087 Eigenvalues --- 0.17226 0.30452 0.31486 0.31783 0.33130 Eigenvalues --- 0.34005 0.34288 0.34510 0.34845 0.35943 Eigenvalues --- 0.36038 0.38198 0.53193 0.55803 0.62806 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.26827070D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.17671 -1.49091 -0.19060 0.66819 -0.16340 Iteration 1 RMS(Cart)= 0.00464315 RMS(Int)= 0.00006648 Iteration 2 RMS(Cart)= 0.00002649 RMS(Int)= 0.00006213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006213 Iteration 1 RMS(Cart)= 0.00000965 RMS(Int)= 0.00001066 Iteration 2 RMS(Cart)= 0.00000477 RMS(Int)= 0.00001191 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00001331 Iteration 4 RMS(Cart)= 0.00000118 RMS(Int)= 0.00001415 Iteration 5 RMS(Cart)= 0.00000059 RMS(Int)= 0.00001460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04229 0.00036 0.00180 -0.00013 0.00167 2.04396 R2 2.05235 -0.00003 -0.00110 -0.00059 -0.00165 2.05070 R3 2.56377 -0.00083 0.00013 -0.00149 -0.00136 2.56241 R4 4.18364 0.01045 -0.00001 0.00000 -0.00001 4.18364 R5 4.19130 0.00424 -0.02676 -0.00274 -0.02934 4.16196 R6 2.06007 -0.00006 -0.00036 0.00013 -0.00023 2.05983 R7 2.72307 0.00114 0.00060 -0.00102 -0.00042 2.72265 R8 5.13630 0.00421 0.00457 0.00221 0.00688 5.14318 R9 2.06018 -0.00014 -0.00060 0.00024 -0.00035 2.05982 R10 2.56492 -0.00121 -0.00131 0.00039 -0.00097 2.56395 R11 5.13055 0.00305 0.01967 0.00150 0.02122 5.15177 R12 2.04342 0.00028 0.00149 -0.00006 0.00143 2.04485 R13 2.05112 0.00062 -0.00117 0.00040 -0.00072 2.05040 R14 4.15740 0.00937 0.00000 0.00000 -0.00001 4.15739 R15 4.47310 0.00428 0.02017 0.00503 0.02528 4.49838 R16 4.16229 0.00387 -0.01207 -0.00008 -0.01217 4.15012 R17 2.04665 -0.00005 -0.00028 0.00022 -0.00009 2.04656 R18 2.04660 -0.00007 -0.00111 -0.00015 -0.00126 2.04535 R19 2.56076 -0.00116 -0.00075 0.00137 0.00063 2.56139 R20 2.04792 -0.00034 -0.00232 0.00013 -0.00217 2.04575 R21 2.04705 -0.00070 0.00041 -0.00029 0.00010 2.04714 A1 1.98327 -0.00066 -0.00441 -0.00054 -0.00494 1.97833 A2 2.12858 0.00004 -0.00003 -0.00027 -0.00026 2.12831 A3 2.14139 0.00109 0.00439 0.00043 0.00483 2.14621 A4 1.49954 0.00191 0.00525 0.00159 0.00683 1.50636 A5 2.11411 -0.00082 -0.00087 -0.00126 -0.00210 2.11201 A6 2.11874 0.00123 0.00060 -0.00007 0.00048 2.11922 A7 1.07597 0.00127 -0.00023 -0.00052 -0.00074 1.07523 A8 2.03909 -0.00035 -0.00081 0.00131 0.00048 2.03957 A9 1.74971 0.00007 -0.00414 -0.00013 -0.00428 1.74543 A10 1.76236 -0.00082 -0.00190 0.00005 -0.00188 1.76048 A11 2.03885 -0.00023 0.00097 0.00013 0.00098 2.03983 A12 2.11898 0.00154 0.00000 0.00021 0.00015 2.11914 A13 1.77581 -0.00045 -0.00235 0.00020 -0.00218 1.77363 A14 2.11430 -0.00126 -0.00243 -0.00022 -0.00268 2.11162 A15 1.75461 0.00018 -0.00902 -0.00096 -0.00996 1.74465 A16 2.12514 0.00060 -0.00016 0.00088 0.00071 2.12585 A17 2.14371 0.00002 0.00163 0.00081 0.00243 2.14615 A18 1.98361 -0.00022 -0.00299 -0.00156 -0.00455 1.97906 A19 1.49745 0.00089 0.00150 0.00151 0.00311 1.50056 A20 1.88947 -0.00225 0.00270 -0.00039 0.00234 1.89181 A21 1.51173 0.00180 -0.00429 0.00011 -0.00418 1.50755 A22 1.98337 0.00036 0.00490 0.00158 0.00641 1.98977 A23 2.13412 -0.00073 -0.00495 -0.00018 -0.00516 2.12896 A24 2.13535 0.00104 0.00111 -0.00124 -0.00009 2.13526 A25 1.40495 0.00158 -0.00119 -0.00086 -0.00207 1.40288 A26 1.42861 0.00165 0.00933 0.00091 0.01023 1.43884 A27 2.13249 0.00097 0.00207 -0.00168 0.00039 2.13287 A28 2.13354 -0.00057 -0.00410 -0.00006 -0.00413 2.12941 A29 1.98613 0.00017 0.00264 0.00108 0.00356 1.98969 A30 1.42715 0.00119 0.01018 0.00020 0.01044 1.43759 A31 1.40634 0.00188 -0.00783 -0.00180 -0.00967 1.39667 A32 1.18360 0.00276 -0.00875 -0.00218 -0.01104 1.17256 D1 -1.34214 -0.00076 -0.00201 -0.00190 -0.00397 -1.34611 D2 2.05569 -0.00272 -0.00189 -0.00026 -0.00224 2.05345 D3 0.00471 -0.00078 0.00872 0.00127 0.00998 0.01470 D4 2.98060 -0.00033 0.00065 0.00127 0.00190 2.98250 D5 1.48573 0.00064 0.00365 0.00151 0.00514 1.49087 D6 2.86910 0.00126 0.00796 -0.00054 0.00754 2.87663 D7 -0.43820 0.00171 -0.00011 -0.00053 -0.00054 -0.43874 D8 -1.93307 0.00268 0.00290 -0.00030 0.00269 -1.93038 D9 -0.93977 0.00001 0.00388 0.00262 0.00656 -0.93321 D10 -2.98625 -0.00045 0.01149 0.00070 0.01222 -2.97403 D11 -0.00212 -0.00023 -0.00016 0.00153 0.00138 -0.00074 D12 -1.09573 -0.00060 -0.00028 -0.00027 -0.00050 -1.09623 D13 -0.00355 -0.00007 0.00371 0.00048 0.00423 0.00067 D14 2.98057 0.00015 -0.00793 0.00131 -0.00661 2.97396 D15 1.88696 -0.00022 -0.00805 -0.00050 -0.00849 1.87847 D16 -1.88035 0.00046 0.01005 0.00012 0.01021 -1.87014 D17 1.10378 0.00068 -0.00159 0.00095 -0.00063 1.10315 D18 0.01016 0.00031 -0.00171 -0.00085 -0.00251 0.00765 D19 1.05590 0.00102 -0.00133 0.00067 -0.00070 1.05520 D20 -3.13360 -0.00008 -0.00007 -0.00065 -0.00079 -3.13439 D21 -1.03654 -0.00070 -0.00302 0.00072 -0.00228 -1.03882 D22 -2.97857 0.00012 -0.00043 -0.00194 -0.00234 -2.98091 D23 0.44364 -0.00164 0.00690 -0.00230 0.00458 0.44822 D24 -0.00122 0.00045 -0.01230 -0.00104 -0.01328 -0.01450 D25 -2.86220 -0.00131 -0.00497 -0.00140 -0.00636 -2.86856 D26 1.01493 0.00007 0.00716 0.00135 0.00847 1.02341 D27 3.11784 -0.00027 0.00407 0.00122 0.00536 3.12320 D28 -2.06056 0.00234 -0.00459 0.00169 -0.00289 -2.06345 D29 1.34102 0.00059 0.00180 0.00103 0.00284 1.34386 D30 -0.29007 0.00068 -0.00017 0.00004 -0.00017 -0.29024 D31 -2.22395 -0.00002 0.00223 0.00128 0.00351 -2.22043 D32 -0.24234 -0.00010 -0.00034 0.00010 -0.00011 -0.24245 D33 0.91453 0.00027 0.00001 -0.00072 -0.00078 0.91375 D34 -1.95604 0.00251 0.00812 0.00013 0.00841 -1.94763 D35 1.44229 -0.00044 0.00378 -0.00037 0.00345 1.44574 D36 1.86911 -0.00290 -0.00258 -0.00074 -0.00362 1.86549 D37 -1.52943 -0.00024 0.00058 -0.00006 0.00053 -1.52890 D38 2.86165 0.00262 0.00851 -0.00129 0.00719 2.86884 D39 0.00165 0.00002 0.00603 0.00146 0.00744 0.00909 D40 -0.00098 -0.00045 0.00325 -0.00226 0.00096 -0.00002 D41 -2.86098 -0.00305 0.00076 0.00049 0.00121 -2.85977 D42 1.54836 0.00091 -0.00826 -0.00010 -0.00830 1.54006 D43 -1.85302 0.00318 -0.00712 -0.00276 -0.00964 -1.86266 D44 -1.43651 0.00030 -0.00607 -0.00171 -0.00774 -1.44426 D45 -1.93051 0.00093 -0.00392 -0.00171 -0.00561 -1.93611 D46 1.96504 -0.00223 -0.00841 0.00122 -0.00716 1.95788 D47 1.47105 -0.00160 -0.00626 0.00122 -0.00502 1.46603 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.021779 0.001800 NO RMS Displacement 0.004647 0.001200 NO Predicted change in Energy=-1.758440D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.062124 -1.194476 0.068168 2 1 0 0.921280 -0.122402 0.094937 3 1 0 1.165207 -1.589766 -0.937190 4 6 0 1.390363 -1.902843 1.176831 5 1 0 1.510618 -1.411163 2.142195 6 6 0 1.386275 -3.343600 1.176170 7 1 0 1.503070 -3.837088 2.141030 8 6 0 1.052993 -4.049401 0.066385 9 1 0 0.905122 -5.120952 0.095111 10 1 0 1.165607 -3.656882 -0.938864 11 6 0 -1.003720 -1.948278 -0.187486 12 1 0 -1.239020 -1.381997 0.705167 13 1 0 -1.019580 -1.362505 -1.097486 14 6 0 -0.999857 -3.303665 -0.197584 15 1 0 -1.012467 -3.873811 -1.117757 16 1 0 -1.239953 -3.885104 0.684361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081618 0.000000 3 H 1.085184 1.810509 0.000000 4 C 1.355972 2.135534 2.148907 0.000000 5 H 2.133000 2.489878 3.103840 1.090017 0.000000 6 C 2.439565 3.429490 2.755195 1.440763 2.164019 7 H 3.387416 4.280639 3.826231 2.164182 2.425937 8 C 2.854940 3.929311 2.658864 2.440209 3.388024 9 H 3.929706 4.998577 3.688166 3.429548 4.280153 10 H 2.662379 3.690662 2.067117 2.757414 3.828212 11 C 2.213885 2.668185 2.322678 2.755913 3.469553 12 H 2.395036 2.574074 2.919043 2.721654 3.102645 13 H 2.391751 2.593582 2.202415 3.357426 4.110937 14 C 2.961599 3.727838 2.858666 3.092647 3.919007 15 H 3.590150 4.391250 3.160969 3.863087 4.801862 16 H 3.594264 4.379072 3.699027 3.330232 3.976343 6 7 8 9 10 6 C 0.000000 7 H 1.090012 0.000000 8 C 1.356781 2.133494 0.000000 9 H 2.135223 2.488299 1.082087 0.000000 10 H 2.149467 3.103563 1.085025 1.811204 0.000000 11 C 3.085216 3.908143 2.951142 3.713408 2.861796 12 H 3.310876 3.950725 3.574411 4.353079 3.695967 13 H 3.857770 4.793257 3.587417 4.387789 3.172439 14 C 2.753619 3.466741 2.199998 2.648990 2.315921 15 H 3.361129 4.116912 2.387289 2.589123 2.196148 16 H 2.726201 3.106181 2.380439 2.544776 2.910956 11 12 13 14 15 11 C 0.000000 12 H 1.082991 0.000000 13 H 1.082351 1.816065 0.000000 14 C 1.355430 2.136579 2.139700 0.000000 15 H 2.138494 3.095725 2.511398 1.082563 0.000000 16 H 2.137105 2.503194 3.096296 1.083302 1.816454 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.485104 -1.411955 0.517427 2 1 0 0.415749 -2.487440 0.425668 3 1 0 0.074142 -1.032223 1.447232 4 6 0 1.281135 -0.672555 -0.293918 5 1 0 1.871755 -1.141917 -1.080687 6 6 0 1.222305 0.767006 -0.295063 7 1 0 1.772092 1.281970 -1.082890 8 6 0 0.367400 1.440557 0.515073 9 1 0 0.211111 2.506941 0.418581 10 1 0 -0.005135 1.033372 1.449256 11 6 0 -1.473900 -0.732218 -0.258169 12 1 0 -1.226535 -1.289314 -1.153335 13 1 0 -1.905374 -1.335020 0.530464 14 6 0 -1.527084 0.622125 -0.247223 15 1 0 -2.004708 1.174319 0.552089 16 1 0 -1.332852 1.211555 -1.135137 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3372061 3.7660960 2.4007902 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 143.6170568348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_frozen_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000178 -0.000568 -0.004996 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108159441023 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 1.0051 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 0.018917613 0.006960259 0.002115160 2 1 -0.000010913 0.000077744 -0.000079080 3 1 -0.000150930 0.000157720 0.000109697 4 6 0.000175961 -0.000342459 0.000162387 5 1 -0.000017233 0.000115197 0.000054977 6 6 0.000032267 0.000101445 -0.000125362 7 1 -0.000081289 -0.000083688 0.000020770 8 6 0.019642732 -0.007183732 0.002820700 9 1 0.000156997 -0.000021364 -0.000184870 10 1 -0.000120384 -0.000036697 0.000016286 11 6 -0.018860855 -0.006391663 -0.002322049 12 1 -0.000075541 -0.000110477 0.000027362 13 1 0.000055719 -0.000205486 -0.000089612 14 6 -0.019482120 0.006600477 -0.002442023 15 1 -0.000084765 0.000130222 -0.000126520 16 1 -0.000097259 0.000232502 0.000042179 ------------------------------------------------------------------- Cartesian Forces: Max 0.019642732 RMS 0.005929818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010453730 RMS 0.002022143 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -3.92D-05 DEPred=-1.76D-05 R= 2.23D+00 TightC=F SS= 1.41D+00 RLast= 6.75D-02 DXNew= 2.4000D+00 2.0250D-01 Trust test= 2.23D+00 RLast= 6.75D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00733 0.01136 0.01420 0.02120 0.02323 Eigenvalues --- 0.02745 0.02819 0.03136 0.03164 0.03400 Eigenvalues --- 0.03701 0.04872 0.05008 0.05767 0.05962 Eigenvalues --- 0.07406 0.07677 0.10285 0.11322 0.11738 Eigenvalues --- 0.12793 0.13417 0.14835 0.15516 0.15700 Eigenvalues --- 0.17199 0.30312 0.31477 0.32088 0.33293 Eigenvalues --- 0.34002 0.34289 0.34616 0.34840 0.35873 Eigenvalues --- 0.35984 0.36981 0.53542 0.55187 0.62864 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.41573443D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31174 -0.41431 0.01975 0.13728 -0.05447 Iteration 1 RMS(Cart)= 0.00146021 RMS(Int)= 0.00000785 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000743 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000743 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04396 0.00008 0.00044 0.00000 0.00044 2.04441 R2 2.05070 0.00032 -0.00058 0.00005 -0.00053 2.05018 R3 2.56241 -0.00022 -0.00022 0.00079 0.00058 2.56300 R4 4.18364 0.01045 0.00000 0.00000 0.00000 4.18364 R5 4.16196 0.00446 -0.00360 -0.00172 -0.00532 4.15664 R6 2.05983 0.00010 0.00006 0.00029 0.00034 2.06018 R7 2.72265 0.00139 -0.00012 0.00020 0.00008 2.72272 R8 5.14318 0.00422 0.00262 -0.00069 0.00191 5.14509 R9 2.05982 0.00005 -0.00002 0.00019 0.00017 2.05999 R10 2.56395 -0.00070 -0.00012 0.00002 -0.00010 2.56384 R11 5.15177 0.00293 0.00360 -0.00074 0.00287 5.15464 R12 2.04485 -0.00001 0.00035 -0.00022 0.00014 2.04498 R13 2.05040 0.00081 -0.00019 0.00015 -0.00003 2.05037 R14 4.15739 0.00936 0.00000 0.00000 0.00000 4.15740 R15 4.49838 0.00408 0.00368 0.00190 0.00558 4.50396 R16 4.15012 0.00396 -0.00104 -0.00006 -0.00110 4.14902 R17 2.04656 0.00007 -0.00011 0.00007 -0.00004 2.04652 R18 2.04535 0.00020 -0.00025 -0.00008 -0.00034 2.04500 R19 2.56139 -0.00113 0.00045 0.00016 0.00062 2.56201 R20 2.04575 0.00015 -0.00041 0.00020 -0.00022 2.04553 R21 2.04714 -0.00062 -0.00033 0.00008 -0.00025 2.04689 A1 1.97833 -0.00040 -0.00125 -0.00022 -0.00147 1.97685 A2 2.12831 -0.00001 0.00016 0.00017 0.00033 2.12865 A3 2.14621 0.00091 0.00085 0.00024 0.00110 2.14731 A4 1.50636 0.00173 0.00143 0.00125 0.00268 1.50904 A5 2.11201 -0.00075 -0.00080 -0.00033 -0.00113 2.11087 A6 2.11922 0.00123 0.00013 0.00036 0.00049 2.11971 A7 1.07523 0.00124 -0.00060 -0.00006 -0.00066 1.07457 A8 2.03957 -0.00039 0.00039 0.00001 0.00040 2.03997 A9 1.74543 0.00020 -0.00077 0.00025 -0.00052 1.74491 A10 1.76048 -0.00077 -0.00043 0.00007 -0.00035 1.76013 A11 2.03983 -0.00033 0.00040 0.00002 0.00043 2.04026 A12 2.11914 0.00154 -0.00002 0.00033 0.00030 2.11944 A13 1.77363 -0.00040 -0.00055 -0.00001 -0.00056 1.77307 A14 2.11162 -0.00114 -0.00066 -0.00026 -0.00092 2.11070 A15 1.74465 0.00035 -0.00149 -0.00043 -0.00192 1.74273 A16 2.12585 0.00054 0.00070 0.00038 0.00108 2.12693 A17 2.14615 -0.00006 0.00040 0.00010 0.00049 2.14664 A18 1.97906 -0.00004 -0.00141 -0.00038 -0.00178 1.97728 A19 1.50056 0.00085 0.00101 0.00142 0.00243 1.50299 A20 1.89181 -0.00227 0.00006 -0.00053 -0.00046 1.89135 A21 1.50755 0.00185 -0.00018 0.00020 0.00002 1.50758 A22 1.98977 0.00012 0.00179 0.00048 0.00227 1.99204 A23 2.12896 -0.00050 -0.00131 0.00004 -0.00127 2.12769 A24 2.13526 0.00103 -0.00030 -0.00094 -0.00125 2.13402 A25 1.40288 0.00158 -0.00021 -0.00046 -0.00067 1.40221 A26 1.43884 0.00161 0.00111 0.00053 0.00163 1.44047 A27 2.13287 0.00099 -0.00055 -0.00055 -0.00109 2.13178 A28 2.12941 -0.00046 -0.00103 -0.00007 -0.00111 2.12830 A29 1.98969 0.00005 0.00125 0.00068 0.00192 1.99160 A30 1.43759 0.00103 0.00098 -0.00050 0.00048 1.43807 A31 1.39667 0.00196 -0.00129 -0.00026 -0.00155 1.39512 A32 1.17256 0.00283 -0.00160 -0.00083 -0.00243 1.17013 D1 -1.34611 -0.00077 -0.00070 -0.00126 -0.00196 -1.34807 D2 2.05345 -0.00279 0.00030 -0.00208 -0.00177 2.05168 D3 0.01470 -0.00096 0.00217 -0.00073 0.00143 0.01613 D4 2.98250 -0.00036 0.00022 -0.00040 -0.00018 2.98232 D5 1.49087 0.00056 0.00125 -0.00024 0.00101 1.49187 D6 2.87663 0.00119 0.00090 0.00010 0.00099 2.87763 D7 -0.43874 0.00179 -0.00105 0.00043 -0.00062 -0.43936 D8 -1.93038 0.00271 -0.00002 0.00058 0.00057 -1.92981 D9 -0.93321 -0.00018 0.00176 0.00222 0.00398 -0.92924 D10 -2.97403 -0.00063 0.00267 -0.00076 0.00191 -2.97212 D11 -0.00074 -0.00023 0.00067 -0.00014 0.00053 -0.00020 D12 -1.09623 -0.00058 0.00074 -0.00127 -0.00053 -1.09676 D13 0.00067 -0.00010 0.00069 -0.00048 0.00021 0.00088 D14 2.97396 0.00031 -0.00130 0.00014 -0.00117 2.97280 D15 1.87847 -0.00004 -0.00124 -0.00099 -0.00223 1.87624 D16 -1.87014 0.00026 0.00170 -0.00082 0.00088 -1.86926 D17 1.10315 0.00067 -0.00029 -0.00020 -0.00049 1.10265 D18 0.00765 0.00032 -0.00023 -0.00133 -0.00156 0.00609 D19 1.05520 0.00117 -0.00053 0.00177 0.00124 1.05644 D20 -3.13439 0.00009 -0.00099 0.00127 0.00028 -3.13411 D21 -1.03882 -0.00051 -0.00096 0.00139 0.00043 -1.03838 D22 -2.98091 0.00017 -0.00070 -0.00141 -0.00212 -2.98303 D23 0.44822 -0.00180 0.00089 -0.00179 -0.00091 0.44731 D24 -0.01450 0.00068 -0.00268 -0.00073 -0.00342 -0.01792 D25 -2.86856 -0.00128 -0.00109 -0.00112 -0.00220 -2.87076 D26 1.02341 -0.00007 0.00156 0.00153 0.00308 1.02649 D27 3.12320 -0.00043 0.00131 0.00141 0.00271 3.12591 D28 -2.06345 0.00240 -0.00043 0.00076 0.00033 -2.06312 D29 1.34386 0.00050 0.00077 0.00030 0.00105 1.34491 D30 -0.29024 0.00057 0.00008 -0.00095 -0.00088 -0.29112 D31 -2.22043 -0.00019 0.00137 0.00139 0.00276 -2.21767 D32 -0.24245 -0.00010 0.00023 0.00142 0.00166 -0.24079 D33 0.91375 0.00036 -0.00065 0.00076 0.00009 0.91384 D34 -1.94763 0.00243 0.00079 -0.00096 -0.00016 -1.94779 D35 1.44574 -0.00046 0.00003 0.00098 0.00103 1.44676 D36 1.86549 -0.00285 -0.00056 -0.00097 -0.00153 1.86396 D37 -1.52890 -0.00020 0.00004 -0.00275 -0.00272 -1.53162 D38 2.86884 0.00248 0.00042 -0.00140 -0.00100 2.86784 D39 0.00909 -0.00008 0.00173 -0.00176 -0.00003 0.00906 D40 -0.00002 -0.00049 -0.00068 0.00048 -0.00021 -0.00024 D41 -2.85977 -0.00304 0.00063 0.00012 0.00075 -2.85902 D42 1.54006 0.00094 -0.00003 -0.00159 -0.00161 1.53845 D43 -1.86266 0.00322 -0.00158 -0.00136 -0.00292 -1.86558 D44 -1.44426 0.00041 -0.00178 0.00059 -0.00120 -1.44546 D45 -1.93611 0.00090 -0.00134 0.00070 -0.00066 -1.93678 D46 1.95788 -0.00211 -0.00031 0.00044 0.00010 1.95799 D47 1.46603 -0.00161 0.00012 0.00054 0.00064 1.46667 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.005686 0.001800 NO RMS Displacement 0.001460 0.001200 NO Predicted change in Energy=-2.679896D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.062319 -1.193516 0.068713 2 1 0 0.921663 -0.121195 0.096076 3 1 0 1.164683 -1.586757 -0.937221 4 6 0 1.391050 -1.903020 1.176881 5 1 0 1.510410 -1.411171 2.142475 6 6 0 1.386577 -3.343816 1.175808 7 1 0 1.501996 -3.838063 2.140545 8 6 0 1.053063 -4.049528 0.066101 9 1 0 0.906639 -5.121389 0.093303 10 1 0 1.164685 -3.657182 -0.939307 11 6 0 -1.002914 -1.948611 -0.188085 12 1 0 -1.239170 -1.382089 0.704138 13 1 0 -1.017716 -1.365309 -1.099474 14 6 0 -1.000185 -3.304339 -0.196323 15 1 0 -1.012907 -3.874668 -1.116242 16 1 0 -1.242130 -3.883278 0.686597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081853 0.000000 3 H 1.084906 1.809595 0.000000 4 C 1.356280 2.136203 2.149580 0.000000 5 H 2.132756 2.489660 3.104012 1.090200 0.000000 6 C 2.440203 3.430343 2.757061 1.440803 2.164462 7 H 3.388130 4.281558 3.828159 2.164566 2.426908 8 C 2.856028 3.930644 2.661645 2.440402 3.388425 9 H 3.931034 5.000218 3.690826 3.430262 4.281281 10 H 2.663875 3.692463 2.070426 2.758002 3.829030 11 C 2.213887 2.669118 2.321771 2.756133 3.469459 12 H 2.395031 2.574644 2.917955 2.722666 3.103199 13 H 2.391802 2.595833 2.199598 3.357540 4.111418 14 C 2.963063 3.729800 2.861062 3.093120 3.918820 15 H 3.591553 4.393272 3.163619 3.863265 4.801581 16 H 3.595425 4.379953 3.701830 3.330981 3.975848 6 7 8 9 10 6 C 0.000000 7 H 1.090100 0.000000 8 C 1.356728 2.132974 0.000000 9 H 2.135866 2.488488 1.082159 0.000000 10 H 2.149685 3.103543 1.085006 1.810186 0.000000 11 C 3.084877 3.907316 2.950508 3.713771 2.860425 12 H 3.311403 3.950831 3.574444 4.354306 3.695332 13 H 3.856426 4.791783 3.584929 4.385659 3.168787 14 C 2.753350 3.465072 2.200000 2.649817 2.315855 15 H 3.360479 4.114940 2.386784 2.588816 2.195566 16 H 2.727718 3.105839 2.383393 2.549926 2.913321 11 12 13 14 15 11 C 0.000000 12 H 1.082971 0.000000 13 H 1.082169 1.817234 0.000000 14 C 1.355756 2.136116 2.139119 0.000000 15 H 2.138053 3.094823 2.509420 1.082445 0.000000 16 H 2.136640 2.501253 3.095252 1.083169 1.817373 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.491278 -1.411076 0.516602 2 1 0 0.426784 -2.487044 0.424190 3 1 0 0.078122 -1.035326 1.446728 4 6 0 1.284252 -0.667091 -0.294061 5 1 0 1.875976 -1.134047 -1.081683 6 6 0 1.218974 0.772233 -0.294700 7 1 0 1.765193 1.290330 -1.083077 8 6 0 0.361307 1.441992 0.515571 9 1 0 0.201138 2.508079 0.421380 10 1 0 -0.010322 1.033208 1.449395 11 6 0 -1.470724 -0.737926 -0.257164 12 1 0 -1.222282 -1.294089 -1.152589 13 1 0 -1.899416 -1.340191 0.533147 14 6 0 -1.529574 0.616522 -0.248084 15 1 0 -2.009288 1.166758 0.551168 16 1 0 -1.338977 1.204396 -1.137652 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3352973 3.7661477 2.4002671 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 143.6080832763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_frozen_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000126 -0.000048 -0.002049 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108155703148 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 1.0051 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 0.018968685 0.006863271 0.002393084 2 1 -0.000012305 -0.000042723 0.000014856 3 1 -0.000082756 0.000017741 0.000056679 4 6 -0.000063180 -0.000134033 -0.000066720 5 1 0.000041075 0.000015438 -0.000001138 6 6 -0.000063161 0.000132523 -0.000088203 7 1 0.000005010 -0.000003935 0.000017995 8 6 0.019621312 -0.007198498 0.002609715 9 1 0.000092559 0.000036348 -0.000051809 10 1 -0.000069531 0.000037590 0.000023025 11 6 -0.018923908 -0.006784698 -0.002256818 12 1 -0.000040188 0.000008072 -0.000046866 13 1 0.000052229 -0.000047928 -0.000070864 14 6 -0.019434455 0.007017906 -0.002454425 15 1 -0.000087100 -0.000007507 -0.000096226 16 1 -0.000004285 0.000090434 0.000017715 ------------------------------------------------------------------- Cartesian Forces: Max 0.019621312 RMS 0.005948756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010440594 RMS 0.002016667 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -3.74D-06 DEPred=-2.68D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 2.4000D+00 4.7398D-02 Trust test= 1.39D+00 RLast= 1.58D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00690 0.01132 0.01470 0.02189 0.02261 Eigenvalues --- 0.02594 0.02876 0.02967 0.03184 0.03193 Eigenvalues --- 0.03667 0.04363 0.04900 0.05873 0.06276 Eigenvalues --- 0.06927 0.07656 0.10044 0.11303 0.11723 Eigenvalues --- 0.12750 0.13420 0.14766 0.15087 0.15775 Eigenvalues --- 0.17194 0.30237 0.31439 0.31878 0.33205 Eigenvalues --- 0.34240 0.34415 0.34700 0.34756 0.35948 Eigenvalues --- 0.35996 0.36802 0.53313 0.57140 0.63302 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.32014529D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23677 -0.18106 -0.11989 0.08340 -0.01923 Iteration 1 RMS(Cart)= 0.00088755 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000197 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04441 -0.00004 0.00016 -0.00015 0.00002 2.04442 R2 2.05018 0.00042 -0.00024 -0.00004 -0.00028 2.04990 R3 2.56300 -0.00064 0.00007 -0.00018 -0.00011 2.56289 R4 4.18364 0.01044 0.00000 0.00000 0.00000 4.18364 R5 4.15664 0.00452 -0.00085 -0.00151 -0.00236 4.15428 R6 2.06018 0.00001 0.00008 0.00004 0.00012 2.06030 R7 2.72272 0.00120 -0.00017 -0.00035 -0.00052 2.72220 R8 5.14509 0.00418 0.00068 0.00123 0.00191 5.14701 R9 2.05999 0.00002 0.00002 0.00007 0.00009 2.06008 R10 2.56384 -0.00070 -0.00011 -0.00006 -0.00017 2.56368 R11 5.15464 0.00290 0.00079 -0.00109 -0.00031 5.15433 R12 2.04498 -0.00005 0.00006 -0.00017 -0.00010 2.04488 R13 2.05037 0.00082 -0.00005 0.00005 0.00000 2.05036 R14 4.15740 0.00932 0.00000 0.00000 0.00000 4.15740 R15 4.50396 0.00404 0.00113 0.00128 0.00240 4.50636 R16 4.14902 0.00396 0.00004 -0.00018 -0.00014 4.14887 R17 2.04652 0.00007 -0.00004 -0.00008 -0.00012 2.04640 R18 2.04500 0.00022 -0.00010 0.00005 -0.00006 2.04495 R19 2.56201 -0.00130 0.00024 0.00004 0.00028 2.56229 R20 2.04553 0.00019 -0.00009 0.00019 0.00010 2.04563 R21 2.04689 -0.00058 -0.00019 0.00008 -0.00011 2.04678 A1 1.97685 -0.00031 -0.00049 0.00016 -0.00032 1.97653 A2 2.12865 -0.00013 0.00014 -0.00009 0.00005 2.12870 A3 2.14731 0.00092 0.00026 0.00011 0.00037 2.14768 A4 1.50904 0.00173 0.00074 0.00089 0.00163 1.51068 A5 2.11087 -0.00070 -0.00040 0.00004 -0.00036 2.11051 A6 2.11971 0.00121 0.00011 -0.00013 -0.00002 2.11969 A7 1.07457 0.00123 -0.00029 -0.00042 -0.00071 1.07386 A8 2.03997 -0.00042 0.00020 0.00018 0.00038 2.04035 A9 1.74491 0.00022 -0.00015 0.00034 0.00019 1.74510 A10 1.76013 -0.00074 -0.00015 0.00054 0.00039 1.76051 A11 2.04026 -0.00037 0.00019 0.00003 0.00022 2.04048 A12 2.11944 0.00152 0.00001 0.00000 0.00000 2.11944 A13 1.77307 -0.00039 -0.00013 -0.00042 -0.00055 1.77252 A14 2.11070 -0.00107 -0.00026 0.00005 -0.00020 2.11050 A15 1.74273 0.00038 -0.00044 -0.00004 -0.00048 1.74225 A16 2.12693 0.00046 0.00043 0.00022 0.00064 2.12757 A17 2.14664 -0.00005 0.00013 -0.00014 -0.00001 2.14663 A18 1.97728 0.00004 -0.00065 0.00002 -0.00063 1.97665 A19 1.50299 0.00080 0.00075 0.00117 0.00192 1.50491 A20 1.89135 -0.00224 -0.00023 -0.00041 -0.00064 1.89071 A21 1.50758 0.00181 0.00017 0.00002 0.00019 1.50776 A22 1.99204 0.00001 0.00077 0.00034 0.00111 1.99315 A23 2.12769 -0.00044 -0.00049 0.00026 -0.00023 2.12747 A24 2.13402 0.00108 -0.00042 -0.00033 -0.00075 2.13326 A25 1.40221 0.00156 -0.00008 -0.00029 -0.00038 1.40184 A26 1.44047 0.00154 0.00021 0.00018 0.00039 1.44085 A27 2.13178 0.00105 -0.00043 -0.00031 -0.00074 2.13104 A28 2.12830 -0.00045 -0.00036 -0.00013 -0.00049 2.12782 A29 1.99160 -0.00003 0.00074 0.00008 0.00081 1.99241 A30 1.43807 0.00102 -0.00016 -0.00035 -0.00052 1.43755 A31 1.39512 0.00195 -0.00016 -0.00025 -0.00041 1.39471 A32 1.17013 0.00282 -0.00048 -0.00056 -0.00104 1.16909 D1 -1.34807 -0.00070 -0.00063 0.00059 -0.00003 -1.34810 D2 2.05168 -0.00268 -0.00028 -0.00016 -0.00043 2.05125 D3 0.01613 -0.00096 0.00059 -0.00071 -0.00012 0.01600 D4 2.98232 -0.00032 -0.00002 -0.00006 -0.00008 2.98225 D5 1.49187 0.00055 0.00044 -0.00057 -0.00013 1.49175 D6 2.87763 0.00118 0.00012 0.00015 0.00026 2.87789 D7 -0.43936 0.00182 -0.00048 0.00080 0.00031 -0.43905 D8 -1.92981 0.00269 -0.00003 0.00029 0.00026 -1.92955 D9 -0.92924 -0.00023 0.00122 0.00080 0.00201 -0.92722 D10 -2.97212 -0.00067 0.00055 -0.00029 0.00026 -2.97185 D11 -0.00020 -0.00023 0.00015 0.00021 0.00036 0.00016 D12 -1.09676 -0.00058 0.00002 -0.00057 -0.00055 -1.09731 D13 0.00088 -0.00009 -0.00009 0.00033 0.00024 0.00112 D14 2.97280 0.00035 -0.00049 0.00082 0.00034 2.97313 D15 1.87624 0.00000 -0.00061 0.00004 -0.00057 1.87567 D16 -1.86926 0.00024 0.00011 -0.00045 -0.00034 -1.86960 D17 1.10265 0.00067 -0.00029 0.00004 -0.00025 1.10241 D18 0.00609 0.00032 -0.00042 -0.00074 -0.00115 0.00494 D19 1.05644 0.00119 0.00026 0.00046 0.00071 1.05715 D20 -3.13411 0.00014 -0.00009 0.00037 0.00027 -3.13384 D21 -1.03838 -0.00046 0.00002 0.00084 0.00086 -1.03752 D22 -2.98303 0.00020 -0.00075 -0.00078 -0.00153 -2.98456 D23 0.44731 -0.00179 -0.00023 -0.00122 -0.00145 0.44587 D24 -0.01792 0.00073 -0.00112 -0.00027 -0.00139 -0.01931 D25 -2.87076 -0.00126 -0.00060 -0.00071 -0.00131 -2.87207 D26 1.02649 -0.00010 0.00089 0.00079 0.00168 1.02817 D27 3.12591 -0.00049 0.00090 0.00067 0.00157 3.12748 D28 -2.06312 0.00237 -0.00011 0.00075 0.00064 -2.06248 D29 1.34491 0.00047 0.00022 0.00031 0.00053 1.34544 D30 -0.29112 0.00055 -0.00030 -0.00086 -0.00116 -0.29227 D31 -2.21767 -0.00027 0.00112 0.00068 0.00180 -2.21587 D32 -0.24079 -0.00011 0.00067 0.00106 0.00173 -0.23906 D33 0.91384 0.00042 -0.00004 0.00099 0.00095 0.91479 D34 -1.94779 0.00247 -0.00023 -0.00010 -0.00033 -1.94812 D35 1.44676 -0.00047 0.00035 -0.00115 -0.00079 1.44597 D36 1.86396 -0.00281 -0.00046 -0.00021 -0.00067 1.86329 D37 -1.53162 -0.00011 -0.00106 0.00093 -0.00012 -1.53174 D38 2.86784 0.00248 -0.00041 -0.00076 -0.00117 2.86667 D39 0.00906 -0.00008 -0.00033 0.00086 0.00053 0.00959 D40 -0.00024 -0.00052 0.00005 -0.00200 -0.00194 -0.00218 D41 -2.85902 -0.00308 0.00013 -0.00037 -0.00024 -2.85926 D42 1.53845 0.00091 -0.00046 0.00053 0.00007 1.53851 D43 -1.86558 0.00321 -0.00068 -0.00101 -0.00169 -1.86727 D44 -1.44546 0.00042 -0.00005 -0.00135 -0.00140 -1.44686 D45 -1.93678 0.00091 0.00019 -0.00138 -0.00119 -1.93797 D46 1.95799 -0.00213 0.00018 0.00021 0.00039 1.95838 D47 1.46667 -0.00163 0.00042 0.00018 0.00060 1.46727 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003046 0.001800 NO RMS Displacement 0.000888 0.001200 YES Predicted change in Energy=-9.968472D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.062279 -1.193794 0.069174 2 1 0 0.921551 -0.121479 0.096713 3 1 0 1.164139 -1.586549 -0.936842 4 6 0 1.391088 -1.903481 1.177133 5 1 0 1.510497 -1.411433 2.142691 6 6 0 1.386602 -3.344000 1.175763 7 1 0 1.501835 -3.838680 2.140355 8 6 0 1.053409 -4.049438 0.065895 9 1 0 0.908194 -5.121439 0.091875 10 1 0 1.164091 -3.656394 -0.939343 11 6 0 -1.003019 -1.948360 -0.188661 12 1 0 -1.239659 -1.381199 0.702981 13 1 0 -1.017017 -1.366715 -1.101086 14 6 0 -0.999974 -3.304245 -0.195480 15 1 0 -1.013405 -3.874889 -1.115257 16 1 0 -1.242549 -3.881837 0.688076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081861 0.000000 3 H 1.084759 1.809286 0.000000 4 C 1.356223 2.136188 2.149614 0.000000 5 H 2.132542 2.489349 3.103893 1.090262 0.000000 6 C 2.439899 3.430052 2.757032 1.440527 2.164512 7 H 3.387982 4.281447 3.828221 2.164500 2.427264 8 C 2.855660 3.930293 2.661497 2.440084 3.388375 9 H 3.930731 4.999980 3.690422 3.430193 4.281677 10 H 2.663057 3.691594 2.069847 2.757482 3.828679 11 C 2.213889 2.668876 2.321046 2.756656 3.470050 12 H 2.394942 2.573962 2.917093 2.723678 3.104357 13 H 2.392255 2.596802 2.198350 3.358179 4.112470 14 C 2.962589 3.729294 2.860678 3.092471 3.918193 15 H 3.591603 4.393292 3.163863 3.863041 4.801346 16 H 3.594558 4.378736 3.701466 3.330032 3.974678 6 7 8 9 10 6 C 0.000000 7 H 1.090149 0.000000 8 C 1.356639 2.132813 0.000000 9 H 2.136113 2.488805 1.082103 0.000000 10 H 2.149599 3.103521 1.085006 1.809766 0.000000 11 C 3.085409 3.907930 2.950970 3.714817 2.859593 12 H 3.312606 3.952347 3.575407 4.356158 3.694828 13 H 3.856304 4.791885 3.584063 4.384922 3.166390 14 C 2.752750 3.464216 2.200002 2.650636 2.315280 15 H 3.360157 4.114214 2.386903 2.589130 2.195490 16 H 2.727553 3.105258 2.384664 2.552991 2.913973 11 12 13 14 15 11 C 0.000000 12 H 1.082910 0.000000 13 H 1.082139 1.817810 0.000000 14 C 1.355906 2.136068 2.138793 0.000000 15 H 2.137804 3.094458 2.508217 1.082500 0.000000 16 H 2.136440 2.500684 3.094803 1.083110 1.817847 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.487425 -1.412157 0.516385 2 1 0 0.419936 -2.487944 0.423910 3 1 0 0.074871 -1.035646 1.446299 4 6 0 1.282429 -0.670311 -0.294154 5 1 0 1.872867 -1.139214 -1.081672 6 6 0 1.221041 0.768907 -0.294709 7 1 0 1.768451 1.285803 -1.083116 8 6 0 0.365476 1.440898 0.515789 9 1 0 0.208755 2.507574 0.423128 10 1 0 -0.007998 1.032539 1.449063 11 6 0 -1.473231 -0.734155 -0.256563 12 1 0 -1.226950 -1.291780 -1.151602 13 1 0 -1.903462 -1.333459 0.535119 14 6 0 -1.527329 0.620649 -0.248730 15 1 0 -2.006055 1.172614 0.549995 16 1 0 -1.335287 1.206526 -1.139232 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3359465 3.7660467 2.4004726 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 143.6111158753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_frozen_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000041 -0.000008 0.001384 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(RPM6) = 0.108154509960 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0051 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 0.018896658 0.006975087 0.002356044 2 1 -0.000001628 -0.000032068 0.000029051 3 1 -0.000039992 -0.000024635 -0.000004960 4 6 -0.000072493 0.000065717 0.000020776 5 1 0.000047289 -0.000018328 -0.000003425 6 6 -0.000028029 -0.000063886 0.000026944 7 1 0.000029112 0.000009623 0.000014947 8 6 0.019556590 -0.007221668 0.002449921 9 1 0.000048769 0.000027851 0.000005934 10 1 -0.000025809 0.000044085 0.000001789 11 6 -0.018827567 -0.006981005 -0.002258823 12 1 -0.000037251 0.000056856 -0.000066963 13 1 0.000023566 0.000023424 -0.000038030 14 6 -0.019568160 0.007169129 -0.002506453 15 1 -0.000045981 -0.000056800 -0.000035029 16 1 0.000044927 0.000026620 0.000008276 ------------------------------------------------------------------- Cartesian Forces: Max 0.019568160 RMS 0.005952691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010451668 RMS 0.002017747 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -1.19D-06 DEPred=-9.97D-07 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 8.63D-03 DXNew= 2.4000D+00 2.5896D-02 Trust test= 1.20D+00 RLast= 8.63D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00595 0.01013 0.01378 0.01950 0.02258 Eigenvalues --- 0.02440 0.02835 0.02917 0.03165 0.03232 Eigenvalues --- 0.03744 0.04068 0.04987 0.05881 0.06443 Eigenvalues --- 0.06814 0.07663 0.10451 0.11349 0.11783 Eigenvalues --- 0.12909 0.13428 0.14843 0.15127 0.15934 Eigenvalues --- 0.17289 0.30241 0.31402 0.31729 0.33149 Eigenvalues --- 0.34269 0.34522 0.34614 0.34973 0.35955 Eigenvalues --- 0.36048 0.38272 0.53997 0.58213 0.64098 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.30207266D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39630 -0.14913 -0.35228 0.13116 -0.02605 Iteration 1 RMS(Cart)= 0.00110816 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04442 -0.00003 -0.00006 -0.00004 -0.00010 2.04432 R2 2.04990 0.00050 -0.00004 0.00001 -0.00003 2.04986 R3 2.56289 -0.00053 0.00023 -0.00022 0.00002 2.56291 R4 4.18364 0.01045 0.00000 0.00000 0.00000 4.18365 R5 4.15428 0.00452 -0.00021 -0.00118 -0.00139 4.15289 R6 2.06030 -0.00001 0.00015 -0.00010 0.00005 2.06035 R7 2.72220 0.00139 -0.00009 0.00011 0.00002 2.72222 R8 5.14701 0.00415 0.00062 0.00037 0.00098 5.14799 R9 2.06008 0.00001 0.00012 -0.00003 0.00009 2.06018 R10 2.56368 -0.00060 0.00002 0.00000 0.00002 2.56370 R11 5.15433 0.00290 -0.00098 -0.00025 -0.00124 5.15309 R12 2.04488 -0.00003 -0.00015 -0.00004 -0.00019 2.04469 R13 2.05036 0.00084 0.00008 -0.00001 0.00007 2.05043 R14 4.15740 0.00932 0.00000 0.00000 0.00000 4.15740 R15 4.50636 0.00402 0.00061 0.00063 0.00123 4.50760 R16 4.14887 0.00396 0.00048 -0.00023 0.00025 4.14912 R17 2.04640 0.00010 -0.00003 -0.00004 -0.00007 2.04634 R18 2.04495 0.00025 0.00001 0.00010 0.00011 2.04506 R19 2.56229 -0.00133 0.00016 -0.00003 0.00013 2.56242 R20 2.04563 0.00017 0.00018 0.00005 0.00023 2.04586 R21 2.04678 -0.00056 -0.00004 -0.00002 -0.00005 2.04673 A1 1.97653 -0.00029 0.00000 0.00021 0.00021 1.97674 A2 2.12870 -0.00014 0.00009 -0.00014 -0.00006 2.12864 A3 2.14768 0.00092 0.00001 -0.00012 -0.00011 2.14757 A4 1.51068 0.00169 0.00071 0.00069 0.00139 1.51207 A5 2.11051 -0.00068 -0.00017 0.00000 -0.00018 2.11034 A6 2.11969 0.00121 0.00007 0.00007 0.00014 2.11984 A7 1.07386 0.00123 -0.00032 -0.00056 -0.00088 1.07298 A8 2.04035 -0.00043 0.00016 -0.00003 0.00013 2.04048 A9 1.74510 0.00024 0.00034 0.00044 0.00078 1.74587 A10 1.76051 -0.00076 0.00025 0.00034 0.00059 1.76111 A11 2.04048 -0.00037 0.00006 -0.00008 -0.00001 2.04046 A12 2.11944 0.00150 0.00009 0.00006 0.00015 2.11959 A13 1.77252 -0.00040 -0.00016 -0.00035 -0.00051 1.77201 A14 2.11050 -0.00105 -0.00006 0.00001 -0.00004 2.11045 A15 1.74225 0.00039 0.00013 0.00001 0.00014 1.74240 A16 2.12757 0.00042 0.00036 -0.00009 0.00027 2.12785 A17 2.14663 -0.00003 -0.00009 -0.00002 -0.00012 2.14651 A18 1.97665 0.00007 -0.00018 0.00009 -0.00009 1.97656 A19 1.50491 0.00078 0.00097 0.00073 0.00170 1.50660 A20 1.89071 -0.00222 -0.00047 -0.00027 -0.00074 1.88997 A21 1.50776 0.00178 0.00029 -0.00018 0.00010 1.50787 A22 1.99315 -0.00006 0.00033 -0.00020 0.00013 1.99328 A23 2.12747 -0.00043 0.00013 0.00012 0.00026 2.12772 A24 2.13326 0.00113 -0.00054 0.00004 -0.00051 2.13276 A25 1.40184 0.00158 -0.00024 -0.00010 -0.00034 1.40149 A26 1.44085 0.00156 -0.00012 0.00021 0.00009 1.44094 A27 2.13104 0.00110 -0.00050 0.00025 -0.00026 2.13078 A28 2.12782 -0.00044 -0.00005 -0.00004 -0.00009 2.12772 A29 1.99241 -0.00007 0.00033 -0.00009 0.00024 1.99266 A30 1.43755 0.00103 -0.00074 -0.00022 -0.00097 1.43658 A31 1.39471 0.00197 0.00003 0.00019 0.00022 1.39493 A32 1.16909 0.00283 -0.00026 -0.00027 -0.00054 1.16855 D1 -1.34810 -0.00073 -0.00011 -0.00047 -0.00058 -1.34868 D2 2.05125 -0.00269 -0.00053 -0.00024 -0.00077 2.05048 D3 0.01600 -0.00096 -0.00067 -0.00002 -0.00068 0.01532 D4 2.98225 -0.00034 -0.00025 0.00024 -0.00001 2.98223 D5 1.49175 0.00057 -0.00033 0.00020 -0.00013 1.49162 D6 2.87789 0.00117 -0.00023 -0.00021 -0.00044 2.87745 D7 -0.43905 0.00180 0.00018 0.00004 0.00022 -0.43883 D8 -1.92955 0.00270 0.00011 0.00000 0.00011 -1.92944 D9 -0.92722 -0.00028 0.00113 0.00079 0.00192 -0.92530 D10 -2.97185 -0.00066 -0.00050 -0.00041 -0.00091 -2.97276 D11 0.00016 -0.00023 0.00015 -0.00045 -0.00030 -0.00015 D12 -1.09731 -0.00057 -0.00042 -0.00063 -0.00105 -1.09836 D13 0.00112 -0.00009 -0.00013 -0.00017 -0.00030 0.00083 D14 2.97313 0.00034 0.00051 -0.00021 0.00031 2.97344 D15 1.87567 0.00000 -0.00005 -0.00039 -0.00044 1.87523 D16 -1.86960 0.00023 -0.00073 -0.00087 -0.00161 -1.87121 D17 1.10241 0.00066 -0.00009 -0.00091 -0.00100 1.10140 D18 0.00494 0.00032 -0.00066 -0.00109 -0.00175 0.00319 D19 1.05715 0.00121 0.00072 0.00118 0.00191 1.05905 D20 -3.13384 0.00017 0.00038 0.00101 0.00139 -3.13244 D21 -1.03752 -0.00045 0.00074 0.00123 0.00197 -1.03555 D22 -2.98456 0.00024 -0.00080 -0.00037 -0.00116 -2.98572 D23 0.44587 -0.00176 -0.00117 -0.00030 -0.00147 0.44440 D24 -0.01931 0.00076 -0.00011 -0.00041 -0.00053 -0.01983 D25 -2.87207 -0.00124 -0.00049 -0.00034 -0.00083 -2.87290 D26 1.02817 -0.00011 0.00069 0.00114 0.00183 1.03000 D27 3.12748 -0.00050 0.00075 0.00095 0.00170 3.12919 D28 -2.06248 0.00236 0.00063 -0.00029 0.00034 -2.06214 D29 1.34544 0.00046 0.00020 -0.00020 0.00000 1.34544 D30 -0.29227 0.00056 -0.00063 -0.00095 -0.00158 -0.29385 D31 -2.21587 -0.00030 0.00086 0.00085 0.00171 -2.21416 D32 -0.23906 -0.00013 0.00096 0.00117 0.00213 -0.23693 D33 0.91479 0.00045 0.00053 0.00123 0.00175 0.91654 D34 -1.94812 0.00248 -0.00072 -0.00005 -0.00077 -1.94889 D35 1.44597 -0.00043 -0.00032 0.00013 -0.00018 1.44579 D36 1.86329 -0.00281 -0.00030 -0.00081 -0.00111 1.86218 D37 -1.53174 -0.00014 -0.00060 -0.00098 -0.00158 -1.53332 D38 2.86667 0.00246 -0.00121 -0.00051 -0.00172 2.86495 D39 0.00959 -0.00011 -0.00026 -0.00103 -0.00129 0.00830 D40 -0.00218 -0.00049 -0.00091 -0.00028 -0.00119 -0.00337 D41 -2.85926 -0.00307 0.00004 -0.00080 -0.00075 -2.86001 D42 1.53851 0.00091 0.00020 -0.00112 -0.00093 1.53759 D43 -1.86727 0.00322 -0.00073 -0.00064 -0.00137 -1.86864 D44 -1.44686 0.00043 -0.00034 0.00016 -0.00018 -1.44705 D45 -1.93797 0.00091 -0.00034 0.00035 0.00001 -1.93796 D46 1.95838 -0.00214 0.00065 -0.00036 0.00029 1.95867 D47 1.46727 -0.00166 0.00066 -0.00017 0.00048 1.46775 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003749 0.001800 NO RMS Displacement 0.001108 0.001200 YES Predicted change in Energy=-5.799022D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.062278 -1.193426 0.069877 2 1 0 0.921457 -0.121193 0.098034 3 1 0 1.164300 -1.585778 -0.936261 4 6 0 1.390841 -1.903704 1.177538 5 1 0 1.510504 -1.411912 2.143224 6 6 0 1.386538 -3.344235 1.175565 7 1 0 1.502448 -3.839315 2.139926 8 6 0 1.053432 -4.049432 0.065501 9 1 0 0.909386 -5.121510 0.090681 10 1 0 1.162832 -3.655480 -0.939559 11 6 0 -1.002645 -1.948470 -0.189567 12 1 0 -1.239703 -1.379871 0.701003 13 1 0 -1.016165 -1.368400 -1.103070 14 6 0 -1.000174 -3.304435 -0.194681 15 1 0 -1.014705 -3.876060 -1.113976 16 1 0 -1.242561 -3.880711 0.689750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081807 0.000000 3 H 1.084741 1.809350 0.000000 4 C 1.356231 2.136118 2.149545 0.000000 5 H 2.132466 2.489123 3.103758 1.090288 0.000000 6 C 2.440014 3.430069 2.757058 1.440538 2.164626 7 H 3.388153 4.281508 3.828276 2.164540 2.427419 8 C 2.856024 3.930591 2.661844 2.440209 3.388563 9 H 3.931114 5.000338 3.690663 3.430355 4.281985 10 H 2.662852 3.691347 2.069705 2.757319 3.828580 11 C 2.213890 2.669050 2.320505 2.756765 3.470695 12 H 2.394201 2.572636 2.915864 2.724197 3.105586 13 H 2.392979 2.598569 2.197614 3.358780 4.113924 14 C 2.963117 3.729796 2.861585 3.092246 3.918029 15 H 3.593312 4.395079 3.166233 3.863661 4.801881 16 H 3.594166 4.378023 3.701838 3.328858 3.973276 6 7 8 9 10 6 C 0.000000 7 H 1.090198 0.000000 8 C 1.356652 2.132839 0.000000 9 H 2.136201 2.489006 1.082005 0.000000 10 H 2.149574 3.103605 1.085041 1.809662 0.000000 11 C 3.085439 3.908621 2.950687 3.715183 2.857562 12 H 3.313770 3.954587 3.576155 4.357860 3.693510 13 H 3.856044 4.792270 3.582837 4.383905 3.163147 14 C 2.752372 3.464044 2.200003 2.651342 2.314449 15 H 3.360179 4.114035 2.387135 2.589299 2.195620 16 H 2.726900 3.104802 2.385317 2.555257 2.913982 11 12 13 14 15 11 C 0.000000 12 H 1.082874 0.000000 13 H 1.082197 1.817905 0.000000 14 C 1.355977 2.136251 2.138611 0.000000 15 H 2.137821 3.094468 2.507683 1.082622 0.000000 16 H 2.136425 2.500867 3.094699 1.083081 1.818067 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.488816 -1.412155 0.515916 2 1 0 0.422399 -2.487906 0.422880 3 1 0 0.075950 -1.036340 1.445952 4 6 0 1.282955 -0.669130 -0.294405 5 1 0 1.874133 -1.137325 -1.081824 6 6 0 1.220302 0.770045 -0.294393 7 1 0 1.767868 1.287767 -1.082217 8 6 0 0.364101 1.441144 0.516193 9 1 0 0.207184 2.507798 0.424747 10 1 0 -0.010167 1.031571 1.448655 11 6 0 -1.472745 -0.735257 -0.255705 12 1 0 -1.226741 -1.294187 -1.149962 13 1 0 -1.902770 -1.333307 0.537117 14 6 0 -1.527591 0.619597 -0.249689 15 1 0 -2.007618 1.172160 0.548006 16 1 0 -1.335259 1.204308 -1.140860 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3355627 3.7661990 2.4003184 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 143.6096958809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_frozen_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 0.000032 -0.000404 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108153732647 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0051 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 0.018882897 0.006910215 0.002381074 2 1 -0.000002183 -0.000008008 0.000017250 3 1 -0.000035609 -0.000017704 -0.000020300 4 6 -0.000053742 0.000077100 0.000020237 5 1 0.000026950 -0.000041196 -0.000002535 6 6 0.000012661 -0.000093499 0.000035433 7 1 0.000023206 0.000021548 -0.000005192 8 6 0.019545829 -0.007110894 0.002428869 9 1 0.000016270 -0.000001521 0.000027174 10 1 0.000016308 0.000023379 0.000002155 11 6 -0.018879767 -0.007047397 -0.002322157 12 1 -0.000016091 0.000049405 -0.000054576 13 1 0.000026060 0.000036553 -0.000006115 14 6 -0.019597877 0.007241562 -0.002535790 15 1 -0.000010857 -0.000046431 0.000032584 16 1 0.000045947 0.000006887 0.000001890 ------------------------------------------------------------------- Cartesian Forces: Max 0.019597877 RMS 0.005956403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010455201 RMS 0.002018282 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -7.77D-07 DEPred=-5.80D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 8.80D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00519 0.00842 0.01356 0.01811 0.02294 Eigenvalues --- 0.02459 0.02800 0.02971 0.03128 0.03283 Eigenvalues --- 0.03775 0.03953 0.04932 0.05857 0.05945 Eigenvalues --- 0.07041 0.07666 0.10478 0.11363 0.11725 Eigenvalues --- 0.12997 0.13554 0.14839 0.15571 0.15975 Eigenvalues --- 0.17586 0.30217 0.31565 0.31990 0.33026 Eigenvalues --- 0.34274 0.34431 0.34617 0.35190 0.35775 Eigenvalues --- 0.36006 0.38854 0.54098 0.58756 0.65572 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.29751758D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.90818 -0.87402 -0.25745 0.25542 -0.03213 Iteration 1 RMS(Cart)= 0.00114996 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04432 -0.00001 -0.00014 0.00007 -0.00007 2.04425 R2 2.04986 0.00051 0.00002 0.00006 0.00009 2.04995 R3 2.56291 -0.00053 -0.00016 0.00020 0.00003 2.56294 R4 4.18365 0.01046 0.00000 0.00000 0.00000 4.18365 R5 4.15289 0.00453 -0.00110 -0.00078 -0.00188 4.15100 R6 2.06035 -0.00002 -0.00004 0.00001 -0.00002 2.06032 R7 2.72222 0.00136 -0.00003 0.00009 0.00006 2.72228 R8 5.14799 0.00415 0.00075 0.00091 0.00166 5.14965 R9 2.06018 -0.00001 0.00004 -0.00003 0.00000 2.06018 R10 2.56370 -0.00064 0.00001 -0.00003 -0.00002 2.56368 R11 5.15309 0.00291 -0.00109 -0.00033 -0.00142 5.15167 R12 2.04469 0.00000 -0.00016 0.00005 -0.00011 2.04459 R13 2.05043 0.00084 0.00004 -0.00001 0.00003 2.05046 R14 4.15740 0.00932 0.00000 0.00000 0.00000 4.15740 R15 4.50760 0.00402 0.00077 0.00016 0.00092 4.50852 R16 4.14912 0.00396 0.00007 -0.00011 -0.00004 4.14908 R17 2.04634 0.00010 -0.00006 -0.00003 -0.00009 2.04625 R18 2.04506 0.00022 0.00013 -0.00001 0.00013 2.04518 R19 2.56242 -0.00140 0.00001 -0.00010 -0.00008 2.56234 R20 2.04586 0.00011 0.00019 -0.00007 0.00013 2.04599 R21 2.04673 -0.00056 0.00001 0.00000 0.00001 2.04673 A1 1.97674 -0.00031 0.00035 -0.00007 0.00027 1.97701 A2 2.12864 -0.00014 -0.00013 0.00004 -0.00009 2.12855 A3 2.14757 0.00094 -0.00017 0.00009 -0.00008 2.14749 A4 1.51207 0.00167 0.00094 0.00050 0.00144 1.51351 A5 2.11034 -0.00066 0.00001 0.00022 0.00023 2.11057 A6 2.11984 0.00120 0.00004 -0.00002 0.00001 2.11985 A7 1.07298 0.00124 -0.00070 -0.00047 -0.00117 1.07181 A8 2.04048 -0.00044 0.00005 -0.00019 -0.00013 2.04035 A9 1.74587 0.00023 0.00069 0.00025 0.00094 1.74681 A10 1.76111 -0.00076 0.00057 0.00034 0.00091 1.76201 A11 2.04046 -0.00037 -0.00007 0.00000 -0.00007 2.04040 A12 2.11959 0.00148 0.00008 -0.00009 -0.00002 2.11957 A13 1.77201 -0.00040 -0.00043 -0.00041 -0.00083 1.77118 A14 2.11045 -0.00104 0.00007 0.00007 0.00014 2.11060 A15 1.74240 0.00039 0.00022 0.00012 0.00034 1.74274 A16 2.12785 0.00040 0.00005 -0.00010 -0.00005 2.12780 A17 2.14651 -0.00002 -0.00014 0.00002 -0.00012 2.14640 A18 1.97656 0.00007 0.00015 0.00005 0.00020 1.97676 A19 1.50660 0.00075 0.00116 0.00036 0.00153 1.50813 A20 1.88997 -0.00221 -0.00051 -0.00002 -0.00054 1.88943 A21 1.50787 0.00176 -0.00004 -0.00024 -0.00028 1.50759 A22 1.99328 -0.00007 -0.00014 -0.00012 -0.00027 1.99301 A23 2.12772 -0.00043 0.00034 0.00008 0.00042 2.12815 A24 2.13276 0.00116 -0.00021 0.00013 -0.00009 2.13267 A25 1.40149 0.00159 -0.00024 -0.00004 -0.00028 1.40121 A26 1.44094 0.00156 0.00006 0.00004 0.00010 1.44104 A27 2.13078 0.00111 0.00000 0.00021 0.00020 2.13098 A28 2.12772 -0.00044 0.00001 -0.00011 -0.00010 2.12763 A29 1.99266 -0.00008 -0.00007 -0.00013 -0.00019 1.99247 A30 1.43658 0.00105 -0.00067 -0.00001 -0.00068 1.43590 A31 1.39493 0.00198 0.00022 0.00020 0.00042 1.39535 A32 1.16855 0.00283 -0.00033 -0.00006 -0.00040 1.16815 D1 -1.34868 -0.00071 -0.00022 0.00028 0.00006 -1.34862 D2 2.05048 -0.00268 -0.00039 0.00005 -0.00034 2.05014 D3 0.01532 -0.00095 -0.00062 -0.00006 -0.00068 0.01465 D4 2.98223 -0.00033 0.00009 -0.00003 0.00006 2.98229 D5 1.49162 0.00057 -0.00018 -0.00017 -0.00035 1.49127 D6 2.87745 0.00118 -0.00037 0.00018 -0.00019 2.87726 D7 -0.43883 0.00180 0.00034 0.00021 0.00055 -0.43828 D8 -1.92944 0.00270 0.00007 0.00007 0.00013 -1.92931 D9 -0.92530 -0.00029 0.00114 0.00038 0.00152 -0.92378 D10 -2.97276 -0.00065 -0.00085 -0.00010 -0.00095 -2.97371 D11 -0.00015 -0.00023 -0.00034 -0.00022 -0.00056 -0.00071 D12 -1.09836 -0.00056 -0.00087 -0.00019 -0.00106 -1.09942 D13 0.00083 -0.00009 -0.00017 -0.00003 -0.00020 0.00063 D14 2.97344 0.00033 0.00034 -0.00015 0.00019 2.97363 D15 1.87523 0.00000 -0.00019 -0.00012 -0.00032 1.87491 D16 -1.87121 0.00025 -0.00134 -0.00045 -0.00179 -1.87301 D17 1.10140 0.00066 -0.00083 -0.00058 -0.00141 1.10000 D18 0.00319 0.00033 -0.00136 -0.00055 -0.00191 0.00128 D19 1.05905 0.00119 0.00146 0.00044 0.00189 1.06095 D20 -3.13244 0.00018 0.00119 0.00060 0.00179 -3.13066 D21 -1.03555 -0.00046 0.00165 0.00059 0.00224 -1.03331 D22 -2.98572 0.00026 -0.00071 0.00006 -0.00065 -2.98637 D23 0.44440 -0.00174 -0.00103 0.00020 -0.00083 0.44357 D24 -0.01983 0.00077 -0.00019 -0.00008 -0.00027 -0.02010 D25 -2.87290 -0.00123 -0.00051 0.00007 -0.00044 -2.87335 D26 1.03000 -0.00011 0.00130 0.00059 0.00190 1.03190 D27 3.12919 -0.00050 0.00117 0.00051 0.00168 3.13086 D28 -2.06214 0.00235 0.00016 -0.00025 -0.00009 -2.06223 D29 1.34544 0.00046 -0.00012 -0.00009 -0.00022 1.34522 D30 -0.29385 0.00057 -0.00128 -0.00051 -0.00179 -0.29564 D31 -2.21416 -0.00030 0.00111 0.00047 0.00157 -2.21259 D32 -0.23693 -0.00014 0.00162 0.00063 0.00225 -0.23468 D33 0.91654 0.00045 0.00158 0.00073 0.00231 0.91885 D34 -1.94889 0.00249 -0.00041 -0.00011 -0.00051 -1.94941 D35 1.44579 -0.00044 -0.00031 -0.00048 -0.00078 1.44501 D36 1.86218 -0.00281 -0.00080 -0.00027 -0.00107 1.86112 D37 -1.53332 -0.00012 -0.00081 0.00010 -0.00071 -1.53403 D38 2.86495 0.00249 -0.00115 -0.00017 -0.00133 2.86362 D39 0.00830 -0.00010 -0.00091 -0.00003 -0.00094 0.00736 D40 -0.00337 -0.00048 -0.00107 -0.00053 -0.00160 -0.00496 D41 -2.86001 -0.00307 -0.00082 -0.00039 -0.00121 -2.86122 D42 1.53759 0.00091 -0.00075 -0.00007 -0.00082 1.53677 D43 -1.86864 0.00323 -0.00096 -0.00021 -0.00117 -1.86981 D44 -1.44705 0.00043 -0.00020 -0.00046 -0.00065 -1.44770 D45 -1.93796 0.00091 -0.00006 -0.00035 -0.00041 -1.93837 D46 1.95867 -0.00216 0.00002 -0.00038 -0.00035 1.95831 D47 1.46775 -0.00167 0.00015 -0.00026 -0.00011 1.46764 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.004315 0.001800 NO RMS Displacement 0.001150 0.001200 YES Predicted change in Energy=-3.209381D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.062087 -1.193316 0.070597 2 1 0 0.921013 -0.121167 0.099320 3 1 0 1.164072 -1.585425 -0.935689 4 6 0 1.390570 -1.904040 1.178018 5 1 0 1.510548 -1.412804 2.143934 6 6 0 1.386708 -3.344603 1.175363 7 1 0 1.503426 -3.840043 2.139444 8 6 0 1.053496 -4.049345 0.065057 9 1 0 0.910376 -5.121504 0.089674 10 1 0 1.161837 -3.654470 -0.939771 11 6 0 -1.002593 -1.948393 -0.190682 12 1 0 -1.239980 -1.378191 0.698720 13 1 0 -1.015344 -1.369611 -1.105092 14 6 0 -1.000249 -3.304319 -0.193946 15 1 0 -1.015578 -3.877419 -1.112389 16 1 0 -1.242325 -3.879280 0.691431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081771 0.000000 3 H 1.084787 1.809523 0.000000 4 C 1.356249 2.136050 2.149553 0.000000 5 H 2.132608 2.489241 3.103856 1.090275 0.000000 6 C 2.440066 3.430055 2.756957 1.440570 2.164558 7 H 3.388226 4.281512 3.828173 2.164528 2.427254 8 C 2.856048 3.930561 2.661695 2.440212 3.388506 9 H 3.931163 5.000357 3.690472 3.430328 4.281897 10 H 2.662343 3.690790 2.069050 2.757056 3.828302 11 C 2.213890 2.668916 2.319745 2.757269 3.471766 12 H 2.393371 2.570852 2.914396 2.725075 3.107289 13 H 2.393542 2.599749 2.196617 3.359557 4.115600 14 C 2.963030 3.729572 2.861653 3.091776 3.917602 15 H 3.594518 4.396368 3.167859 3.863902 4.802007 16 H 3.593070 4.376533 3.701356 3.327232 3.971344 6 7 8 9 10 6 C 0.000000 7 H 1.090200 0.000000 8 C 1.356639 2.132914 0.000000 9 H 2.136115 2.489057 1.081949 0.000000 10 H 2.149506 3.103657 1.085055 1.809746 0.000000 11 C 3.086136 3.909982 2.950746 3.715734 2.855974 12 H 3.315637 3.957610 3.577237 4.359743 3.692536 13 H 3.856283 4.793146 3.581944 4.383214 3.160384 14 C 2.752125 3.464115 2.200003 2.651997 2.313758 15 H 3.359863 4.113538 2.386840 2.588822 2.195596 16 H 2.726148 3.104421 2.385804 2.557216 2.913993 11 12 13 14 15 11 C 0.000000 12 H 1.082829 0.000000 13 H 1.082264 1.817766 0.000000 14 C 1.355932 2.136421 2.138576 0.000000 15 H 2.137955 3.094610 2.507819 1.082689 0.000000 16 H 2.136333 2.501101 3.094746 1.083085 1.818016 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.485969 -1.413247 0.515483 2 1 0 0.417364 -2.488782 0.421954 3 1 0 0.073641 -1.036697 1.445515 4 6 0 1.281598 -0.671552 -0.294625 5 1 0 1.872291 -1.140514 -1.081935 6 6 0 1.222016 0.767785 -0.293995 7 1 0 1.771355 1.284640 -1.081157 8 6 0 0.366894 1.440317 0.516522 9 1 0 0.212763 2.507386 0.425856 10 1 0 -0.009167 1.030693 1.448258 11 6 0 -1.474715 -0.732331 -0.254830 12 1 0 -1.230522 -1.293523 -1.148112 13 1 0 -1.905940 -1.328083 0.539161 14 6 0 -1.525937 0.622626 -0.250674 15 1 0 -2.005282 1.177759 0.545738 16 1 0 -1.331450 1.205534 -1.142564 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3357926 3.7660250 2.4001577 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 143.6095771774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_frozen_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000020 0.000051 0.001028 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108153246073 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 1.0051 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 0.018880469 0.006869655 0.002430647 2 1 0.000006215 0.000008231 0.000001132 3 1 -0.000018515 0.000004917 -0.000004082 4 6 -0.000020465 0.000074469 -0.000015498 5 1 0.000003257 -0.000024489 -0.000008067 6 6 0.000025408 -0.000074649 0.000039940 7 1 0.000015795 0.000014328 -0.000012728 8 6 0.019561199 -0.007070123 0.002428230 9 1 -0.000008783 -0.000020907 0.000018404 10 1 0.000042210 -0.000001565 -0.000005170 11 6 -0.018868938 -0.007001475 -0.002384572 12 1 -0.000015376 0.000031015 -0.000023265 13 1 0.000009750 0.000018154 0.000009135 14 6 -0.019666863 0.007187267 -0.002533023 15 1 0.000014214 -0.000016388 0.000054668 16 1 0.000040425 0.000001561 0.000004248 ------------------------------------------------------------------- Cartesian Forces: Max 0.019666863 RMS 0.005957705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010470045 RMS 0.002019999 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 DE= -4.87D-07 DEPred=-3.21D-07 R= 1.52D+00 Trust test= 1.52D+00 RLast= 9.05D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00424 0.00819 0.01420 0.01892 0.02252 Eigenvalues --- 0.02456 0.02772 0.02943 0.03085 0.03399 Eigenvalues --- 0.03642 0.03945 0.04860 0.05554 0.05928 Eigenvalues --- 0.07104 0.07709 0.10269 0.11295 0.11734 Eigenvalues --- 0.12847 0.13549 0.14682 0.15334 0.15718 Eigenvalues --- 0.17237 0.30281 0.31548 0.32144 0.33201 Eigenvalues --- 0.34284 0.34371 0.34697 0.35270 0.35967 Eigenvalues --- 0.36207 0.38818 0.53430 0.59159 0.65821 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.29538483D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.89200 -1.11946 0.03361 0.24943 -0.05557 Iteration 1 RMS(Cart)= 0.00090790 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000094 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04425 0.00001 -0.00002 0.00001 0.00000 2.04425 R2 2.04995 0.00049 0.00011 -0.00006 0.00005 2.05000 R3 2.56294 -0.00057 0.00008 -0.00019 -0.00011 2.56283 R4 4.18365 0.01047 0.00000 0.00000 0.00000 4.18364 R5 4.15100 0.00455 -0.00120 -0.00038 -0.00159 4.14942 R6 2.06032 -0.00002 -0.00004 -0.00004 -0.00007 2.06025 R7 2.72228 0.00136 0.00015 -0.00003 0.00012 2.72241 R8 5.14965 0.00415 0.00099 0.00055 0.00154 5.15118 R9 2.06018 -0.00002 -0.00003 -0.00003 -0.00005 2.06013 R10 2.56368 -0.00064 0.00000 0.00001 0.00001 2.56369 R11 5.15167 0.00292 -0.00077 0.00015 -0.00062 5.15105 R12 2.04459 0.00002 -0.00002 0.00006 0.00004 2.04463 R13 2.05046 0.00083 0.00001 -0.00002 -0.00001 2.05045 R14 4.15740 0.00933 0.00000 0.00000 0.00000 4.15740 R15 4.50852 0.00402 0.00039 0.00031 0.00069 4.50921 R16 4.14908 0.00397 -0.00013 0.00002 -0.00011 4.14897 R17 2.04625 0.00011 -0.00004 0.00003 -0.00001 2.04624 R18 2.04518 0.00020 0.00008 -0.00003 0.00005 2.04523 R19 2.56234 -0.00138 -0.00013 -0.00001 -0.00013 2.56221 R20 2.04599 0.00008 0.00003 -0.00007 -0.00004 2.04594 R21 2.04673 -0.00056 0.00003 0.00000 0.00003 2.04676 A1 1.97701 -0.00033 0.00018 -0.00008 0.00010 1.97711 A2 2.12855 -0.00013 -0.00006 -0.00002 -0.00008 2.12846 A3 2.14749 0.00094 -0.00006 0.00004 -0.00003 2.14746 A4 1.51351 0.00167 0.00080 0.00030 0.00110 1.51462 A5 2.11057 -0.00067 0.00025 -0.00006 0.00019 2.11076 A6 2.11985 0.00119 0.00001 0.00002 0.00003 2.11988 A7 1.07181 0.00125 -0.00075 -0.00028 -0.00103 1.07078 A8 2.04035 -0.00043 -0.00020 0.00003 -0.00017 2.04018 A9 1.74681 0.00022 0.00060 0.00009 0.00069 1.74750 A10 1.76201 -0.00077 0.00058 0.00011 0.00069 1.76270 A11 2.04040 -0.00036 -0.00007 0.00000 -0.00008 2.04032 A12 2.11957 0.00149 -0.00004 -0.00001 -0.00005 2.11952 A13 1.77118 -0.00040 -0.00055 -0.00014 -0.00070 1.77048 A14 2.11060 -0.00105 0.00013 0.00001 0.00013 2.11073 A15 1.74274 0.00038 0.00026 0.00003 0.00029 1.74303 A16 2.12780 0.00041 -0.00017 -0.00002 -0.00019 2.12761 A17 2.14640 -0.00002 -0.00005 0.00006 0.00001 2.14641 A18 1.97676 0.00006 0.00022 -0.00007 0.00015 1.97691 A19 1.50813 0.00073 0.00074 0.00001 0.00075 1.50887 A20 1.88943 -0.00220 -0.00021 0.00017 -0.00005 1.88939 A21 1.50759 0.00175 -0.00031 -0.00029 -0.00060 1.50699 A22 1.99301 -0.00006 -0.00036 -0.00002 -0.00037 1.99264 A23 2.12815 -0.00045 0.00029 -0.00001 0.00028 2.12843 A24 2.13267 0.00116 0.00011 0.00000 0.00012 2.13279 A25 1.40121 0.00159 -0.00014 -0.00010 -0.00024 1.40097 A26 1.44104 0.00157 0.00008 0.00007 0.00015 1.44120 A27 2.13098 0.00110 0.00032 0.00008 0.00040 2.13139 A28 2.12763 -0.00044 -0.00003 -0.00003 -0.00006 2.12757 A29 1.99247 -0.00006 -0.00027 0.00001 -0.00026 1.99221 A30 1.43590 0.00107 -0.00026 0.00017 -0.00009 1.43581 A31 1.39535 0.00197 0.00032 0.00004 0.00035 1.39570 A32 1.16815 0.00283 -0.00017 -0.00013 -0.00030 1.16785 D1 -1.34862 -0.00072 0.00009 -0.00025 -0.00016 -1.34878 D2 2.05014 -0.00268 -0.00014 0.00004 -0.00010 2.05004 D3 0.01465 -0.00094 -0.00035 0.00023 -0.00012 0.01452 D4 2.98229 -0.00033 0.00006 0.00015 0.00021 2.98250 D5 1.49127 0.00057 -0.00020 0.00020 0.00000 1.49126 D6 2.87726 0.00119 -0.00007 -0.00009 -0.00016 2.87710 D7 -0.43828 0.00179 0.00034 -0.00017 0.00017 -0.43811 D8 -1.92931 0.00270 0.00008 -0.00012 -0.00004 -1.92935 D9 -0.92378 -0.00029 0.00075 0.00043 0.00118 -0.92261 D10 -2.97371 -0.00064 -0.00058 -0.00005 -0.00063 -2.97434 D11 -0.00071 -0.00023 -0.00047 -0.00011 -0.00057 -0.00128 D12 -1.09942 -0.00056 -0.00063 -0.00011 -0.00074 -1.10016 D13 0.00063 -0.00009 -0.00015 -0.00014 -0.00028 0.00034 D14 2.97363 0.00032 -0.00003 -0.00019 -0.00022 2.97340 D15 1.87491 -0.00001 -0.00020 -0.00019 -0.00039 1.87452 D16 -1.87301 0.00026 -0.00112 -0.00032 -0.00144 -1.87445 D17 1.10000 0.00067 -0.00101 -0.00038 -0.00138 1.09861 D18 0.00128 0.00034 -0.00117 -0.00038 -0.00155 -0.00027 D19 1.06095 0.00118 0.00119 0.00037 0.00155 1.06250 D20 -3.13066 0.00016 0.00124 0.00028 0.00152 -3.12913 D21 -1.03331 -0.00047 0.00141 0.00038 0.00178 -1.03153 D22 -2.98637 0.00027 -0.00014 0.00016 0.00003 -2.98634 D23 0.44357 -0.00172 -0.00017 0.00031 0.00014 0.44371 D24 -0.02010 0.00077 -0.00004 0.00011 0.00007 -0.02004 D25 -2.87335 -0.00122 -0.00008 0.00026 0.00018 -2.87317 D26 1.03190 -0.00011 0.00112 0.00042 0.00154 1.03344 D27 3.13086 -0.00050 0.00095 0.00038 0.00134 3.13220 D28 -2.06223 0.00235 -0.00026 -0.00028 -0.00054 -2.06277 D29 1.34522 0.00046 -0.00024 -0.00015 -0.00039 1.34483 D30 -0.29564 0.00059 -0.00107 -0.00021 -0.00128 -0.29692 D31 -2.21259 -0.00029 0.00082 0.00035 0.00117 -2.21141 D32 -0.23468 -0.00015 0.00128 0.00029 0.00157 -0.23311 D33 0.91885 0.00043 0.00148 0.00027 0.00175 0.92060 D34 -1.94941 0.00250 -0.00023 -0.00005 -0.00028 -1.94969 D35 1.44501 -0.00043 -0.00045 0.00005 -0.00040 1.44461 D36 1.86112 -0.00281 -0.00065 -0.00026 -0.00091 1.86021 D37 -1.53403 -0.00012 -0.00041 -0.00036 -0.00076 -1.53479 D38 2.86362 0.00250 -0.00062 -0.00005 -0.00067 2.86295 D39 0.00736 -0.00010 -0.00065 -0.00035 -0.00100 0.00637 D40 -0.00496 -0.00047 -0.00079 0.00006 -0.00073 -0.00570 D41 -2.86122 -0.00307 -0.00082 -0.00024 -0.00106 -2.86228 D42 1.53677 0.00090 -0.00062 -0.00041 -0.00103 1.53574 D43 -1.86981 0.00324 -0.00057 -0.00014 -0.00071 -1.87052 D44 -1.44770 0.00043 -0.00033 -0.00003 -0.00036 -1.44806 D45 -1.93837 0.00092 -0.00017 0.00006 -0.00011 -1.93848 D46 1.95831 -0.00216 -0.00045 -0.00032 -0.00076 1.95755 D47 1.46764 -0.00168 -0.00029 -0.00022 -0.00051 1.46713 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003512 0.001800 NO RMS Displacement 0.000908 0.001200 YES Predicted change in Energy=-1.308240D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061867 -1.193165 0.071256 2 1 0 0.920696 -0.121045 0.100478 3 1 0 1.163906 -1.584905 -0.935196 4 6 0 1.390451 -1.904242 1.178353 5 1 0 1.510559 -1.413542 2.144480 6 6 0 1.387004 -3.344870 1.175122 7 1 0 1.504406 -3.840575 2.138951 8 6 0 1.053430 -4.049210 0.064663 9 1 0 0.910633 -5.121438 0.089076 10 1 0 1.161275 -3.653915 -0.940048 11 6 0 -1.002545 -1.948412 -0.191638 12 1 0 -1.240252 -1.376949 0.696861 13 1 0 -1.014642 -1.370493 -1.106632 14 6 0 -1.000459 -3.304271 -0.193439 15 1 0 -1.016023 -3.878716 -1.111012 16 1 0 -1.242243 -3.878185 0.692713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081769 0.000000 3 H 1.084812 1.809601 0.000000 4 C 1.356193 2.135948 2.149509 0.000000 5 H 2.132639 2.489264 3.103859 1.090236 0.000000 6 C 2.440095 3.430065 2.756935 1.440636 2.164474 7 H 3.388212 4.281471 3.828103 2.164515 2.427047 8 C 2.856065 3.930570 2.661715 2.440242 3.388414 9 H 3.931223 5.000416 3.690576 3.430321 4.281716 10 H 2.662313 3.690765 2.069018 2.757082 3.828262 11 C 2.213890 2.668981 2.319165 2.757763 3.472640 12 H 2.392678 2.569565 2.913217 2.725889 3.108681 13 H 2.393900 2.600725 2.195777 3.360137 4.116823 14 C 2.963110 3.729632 2.861975 3.091658 3.917389 15 H 3.595492 4.397576 3.169317 3.864046 4.801971 16 H 3.592278 4.375517 3.701186 3.326165 3.969888 6 7 8 9 10 6 C 0.000000 7 H 1.090172 0.000000 8 C 1.356645 2.132974 0.000000 9 H 2.136029 2.489009 1.081970 0.000000 10 H 2.149514 3.103678 1.085050 1.809846 0.000000 11 C 3.086757 3.911104 2.950606 3.715797 2.854992 12 H 3.317215 3.960079 3.577937 4.360838 3.692070 13 H 3.856484 4.793822 3.581115 4.382465 3.158542 14 C 2.752197 3.464393 2.200003 2.652204 2.313606 15 H 3.359455 4.112940 2.386193 2.587774 2.195539 16 H 2.725818 3.104368 2.386171 2.558307 2.914294 11 12 13 14 15 11 C 0.000000 12 H 1.082823 0.000000 13 H 1.082290 1.817562 0.000000 14 C 1.355862 2.136518 2.138603 0.000000 15 H 2.138107 3.094757 2.508227 1.082667 0.000000 16 H 2.136248 2.501240 3.094829 1.083099 1.817856 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.484825 -1.413787 0.514999 2 1 0 0.415435 -2.489235 0.421085 3 1 0 0.072708 -1.037151 1.445119 4 6 0 1.281118 -0.672526 -0.294761 5 1 0 1.871680 -1.141543 -1.082081 6 6 0 1.222891 0.766932 -0.293575 7 1 0 1.773240 1.283506 -1.080175 8 6 0 0.367897 1.439883 0.516739 9 1 0 0.214902 2.507156 0.426286 10 1 0 -0.008991 1.030251 1.448131 11 6 0 -1.475723 -0.731065 -0.254056 12 1 0 -1.232598 -1.293847 -1.146621 13 1 0 -1.907306 -1.325484 0.540773 14 6 0 -1.525264 0.623890 -0.251445 15 1 0 -2.004040 1.180875 0.543984 16 1 0 -1.329493 1.205514 -1.143908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3360739 3.7657047 2.3998947 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 143.6088156575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_frozen_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000036 0.000429 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108153039824 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 1.0051 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 0.018893995 0.006896850 0.002404029 2 1 0.000000311 0.000011900 -0.000009358 3 1 -0.000012551 0.000014522 0.000002754 4 6 0.000008939 -0.000002981 0.000005976 5 1 -0.000005594 -0.000003135 0.000003715 6 6 0.000003871 -0.000030799 0.000011574 7 1 0.000008302 0.000001804 -0.000007471 8 6 0.019598794 -0.007081039 0.002456920 9 1 -0.000013480 -0.000012925 0.000004507 10 1 0.000042477 -0.000007194 -0.000005936 11 6 -0.018886548 -0.006928174 -0.002411885 12 1 -0.000013540 0.000009678 -0.000002299 13 1 0.000001181 -0.000002268 0.000002959 14 6 -0.019663337 0.007125300 -0.002495794 15 1 0.000010929 0.000004489 0.000031936 16 1 0.000026251 0.000003973 0.000008373 ------------------------------------------------------------------- Cartesian Forces: Max 0.019663337 RMS 0.005959568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010475778 RMS 0.002020959 Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 DE= -2.06D-07 DEPred=-1.31D-07 R= 1.58D+00 Trust test= 1.58D+00 RLast= 7.03D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00406 0.00809 0.01350 0.01917 0.02222 Eigenvalues --- 0.02460 0.02653 0.02857 0.03054 0.03323 Eigenvalues --- 0.03536 0.03927 0.04818 0.05382 0.06164 Eigenvalues --- 0.06846 0.07687 0.10147 0.11309 0.11762 Eigenvalues --- 0.12560 0.13521 0.14432 0.15038 0.15843 Eigenvalues --- 0.16955 0.30286 0.31494 0.31672 0.33208 Eigenvalues --- 0.34292 0.34445 0.34703 0.34983 0.35986 Eigenvalues --- 0.36188 0.38041 0.53160 0.59757 0.65839 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.29319255D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.61386 -0.68675 -0.05380 0.17639 -0.04970 Iteration 1 RMS(Cart)= 0.00045476 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000102 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04425 0.00001 0.00002 0.00002 0.00004 2.04429 R2 2.05000 0.00048 0.00001 -0.00001 0.00000 2.05000 R3 2.56283 -0.00052 -0.00008 0.00008 0.00001 2.56284 R4 4.18364 0.01048 0.00000 0.00000 0.00000 4.18365 R5 4.14942 0.00456 -0.00078 -0.00002 -0.00080 4.14861 R6 2.06025 0.00000 -0.00004 0.00003 -0.00001 2.06024 R7 2.72241 0.00134 0.00004 0.00002 0.00006 2.72247 R8 5.15118 0.00415 0.00079 0.00020 0.00099 5.15217 R9 2.06013 -0.00001 -0.00004 0.00000 -0.00004 2.06009 R10 2.56369 -0.00065 0.00000 -0.00002 -0.00002 2.56367 R11 5.15105 0.00292 -0.00014 -0.00034 -0.00048 5.15057 R12 2.04463 0.00001 0.00005 0.00001 0.00006 2.04469 R13 2.05045 0.00083 -0.00002 0.00000 -0.00002 2.05043 R14 4.15740 0.00933 0.00000 0.00000 0.00000 4.15740 R15 4.50921 0.00403 0.00032 -0.00005 0.00027 4.50948 R16 4.14897 0.00397 -0.00010 0.00017 0.00007 4.14903 R17 2.04624 0.00010 0.00000 0.00001 0.00001 2.04625 R18 2.04523 0.00020 0.00000 -0.00001 0.00000 2.04523 R19 2.56221 -0.00134 -0.00008 0.00002 -0.00006 2.56215 R20 2.04594 0.00009 -0.00006 -0.00002 -0.00007 2.04587 R21 2.04676 -0.00057 0.00002 0.00000 0.00002 2.04678 A1 1.97711 -0.00034 0.00000 -0.00009 -0.00009 1.97702 A2 2.12846 -0.00011 -0.00004 0.00005 0.00001 2.12848 A3 2.14746 0.00094 0.00002 0.00006 0.00008 2.14754 A4 1.51462 0.00166 0.00048 0.00014 0.00061 1.51523 A5 2.11076 -0.00068 0.00011 -0.00003 0.00008 2.11083 A6 2.11988 0.00119 0.00000 0.00003 0.00003 2.11991 A7 1.07078 0.00125 -0.00047 -0.00007 -0.00054 1.07024 A8 2.04018 -0.00042 -0.00009 -0.00001 -0.00010 2.04007 A9 1.74750 0.00021 0.00027 -0.00003 0.00024 1.74774 A10 1.76270 -0.00077 0.00030 0.00005 0.00036 1.76306 A11 2.04032 -0.00036 -0.00003 0.00002 0.00000 2.04032 A12 2.11952 0.00150 -0.00005 -0.00001 -0.00006 2.11947 A13 1.77048 -0.00038 -0.00033 -0.00006 -0.00039 1.77009 A14 2.11073 -0.00106 0.00007 -0.00001 0.00006 2.11079 A15 1.74303 0.00037 0.00011 0.00000 0.00011 1.74314 A16 2.12761 0.00043 -0.00011 0.00002 -0.00009 2.12752 A17 2.14641 -0.00003 0.00003 0.00001 0.00004 2.14645 A18 1.97691 0.00006 0.00005 -0.00004 0.00002 1.97692 A19 1.50887 0.00072 0.00023 0.00000 0.00022 1.50910 A20 1.88939 -0.00219 0.00007 0.00016 0.00024 1.88962 A21 1.50699 0.00176 -0.00035 -0.00017 -0.00052 1.50647 A22 1.99264 -0.00004 -0.00017 0.00004 -0.00013 1.99251 A23 2.12843 -0.00045 0.00010 -0.00001 0.00009 2.12852 A24 2.13279 0.00115 0.00011 -0.00005 0.00006 2.13285 A25 1.40097 0.00159 -0.00010 -0.00006 -0.00016 1.40081 A26 1.44120 0.00157 0.00009 -0.00003 0.00007 1.44126 A27 2.13139 0.00108 0.00023 -0.00002 0.00021 2.13159 A28 2.12757 -0.00044 -0.00004 -0.00002 -0.00006 2.12751 A29 1.99221 -0.00005 -0.00014 0.00006 -0.00008 1.99213 A30 1.43581 0.00107 0.00009 0.00007 0.00016 1.43597 A31 1.39570 0.00197 0.00014 0.00010 0.00024 1.39594 A32 1.16785 0.00283 -0.00014 0.00003 -0.00012 1.16773 D1 -1.34878 -0.00072 -0.00003 -0.00002 -0.00006 -1.34884 D2 2.05004 -0.00270 0.00004 -0.00010 -0.00006 2.04999 D3 0.01452 -0.00094 0.00006 0.00001 0.00007 0.01459 D4 2.98250 -0.00034 0.00012 -0.00004 0.00008 2.98258 D5 1.49126 0.00057 0.00003 -0.00005 -0.00002 1.49125 D6 2.87710 0.00119 -0.00002 0.00007 0.00005 2.87715 D7 -0.43811 0.00179 0.00005 0.00001 0.00006 -0.43805 D8 -1.92935 0.00270 -0.00004 0.00001 -0.00003 -1.92938 D9 -0.92261 -0.00029 0.00047 0.00023 0.00070 -0.92191 D10 -2.97434 -0.00064 -0.00019 -0.00004 -0.00023 -2.97457 D11 -0.00128 -0.00023 -0.00026 0.00002 -0.00024 -0.00152 D12 -1.10016 -0.00056 -0.00027 -0.00006 -0.00033 -1.10049 D13 0.00034 -0.00009 -0.00011 -0.00010 -0.00021 0.00014 D14 2.97340 0.00032 -0.00017 -0.00004 -0.00021 2.97319 D15 1.87452 -0.00002 -0.00019 -0.00012 -0.00031 1.87422 D16 -1.87445 0.00027 -0.00057 -0.00009 -0.00066 -1.87511 D17 1.09861 0.00068 -0.00063 -0.00004 -0.00067 1.09794 D18 -0.00027 0.00035 -0.00065 -0.00011 -0.00076 -0.00103 D19 1.06250 0.00117 0.00061 0.00011 0.00072 1.06322 D20 -3.12913 0.00015 0.00064 0.00010 0.00074 -3.12840 D21 -1.03153 -0.00048 0.00073 0.00009 0.00082 -1.03071 D22 -2.98634 0.00027 0.00013 0.00009 0.00023 -2.98611 D23 0.44371 -0.00173 0.00026 0.00012 0.00038 0.44410 D24 -0.02004 0.00078 0.00006 0.00016 0.00021 -0.01982 D25 -2.87317 -0.00122 0.00019 0.00018 0.00037 -2.87280 D26 1.03344 -0.00012 0.00066 0.00012 0.00078 1.03422 D27 3.13220 -0.00050 0.00056 0.00013 0.00069 3.13289 D28 -2.06277 0.00235 -0.00034 -0.00003 -0.00037 -2.06314 D29 1.34483 0.00045 -0.00020 -0.00002 -0.00021 1.34462 D30 -0.29692 0.00060 -0.00051 -0.00007 -0.00058 -0.29750 D31 -2.21141 -0.00029 0.00048 0.00017 0.00065 -2.21076 D32 -0.23311 -0.00015 0.00062 0.00014 0.00076 -0.23235 D33 0.92060 0.00042 0.00073 0.00005 0.00078 0.92138 D34 -1.94969 0.00250 -0.00005 -0.00016 -0.00021 -1.94990 D35 1.44461 -0.00044 -0.00021 -0.00007 -0.00028 1.44433 D36 1.86021 -0.00280 -0.00037 -0.00003 -0.00040 1.85981 D37 -1.53479 -0.00012 -0.00022 -0.00011 -0.00033 -1.53512 D38 2.86295 0.00251 -0.00016 -0.00005 -0.00020 2.86275 D39 0.00637 -0.00009 -0.00035 -0.00014 -0.00049 0.00587 D40 -0.00570 -0.00047 -0.00028 0.00003 -0.00025 -0.00595 D41 -2.86228 -0.00307 -0.00048 -0.00006 -0.00054 -2.86282 D42 1.53574 0.00091 -0.00045 -0.00001 -0.00046 1.53528 D43 -1.87052 0.00325 -0.00026 0.00007 -0.00019 -1.87071 D44 -1.44806 0.00043 -0.00022 -0.00005 -0.00027 -1.44833 D45 -1.93848 0.00092 -0.00010 -0.00004 -0.00014 -1.93863 D46 1.95755 -0.00215 -0.00046 -0.00013 -0.00058 1.95697 D47 1.46713 -0.00167 -0.00034 -0.00012 -0.00045 1.46667 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001703 0.001800 YES RMS Displacement 0.000455 0.001200 YES Predicted change in Energy=-6.136943D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0818 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0848 -DE/DX = 0.0005 ! ! R3 R(1,4) 1.3562 -DE/DX = -0.0005 ! ! R4 R(1,11) 2.2139 -DE/DX = 0.0105 ! ! R5 R(3,13) 2.1958 -DE/DX = 0.0046 ! ! R6 R(4,5) 1.0902 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4406 -DE/DX = 0.0013 ! ! R8 R(4,12) 2.7259 -DE/DX = 0.0042 ! ! R9 R(6,7) 1.0902 -DE/DX = 0.0 ! ! R10 R(6,8) 1.3566 -DE/DX = -0.0007 ! ! R11 R(6,16) 2.7258 -DE/DX = 0.0029 ! ! R12 R(8,9) 1.082 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0851 -DE/DX = 0.0008 ! ! R14 R(8,14) 2.2 -DE/DX = 0.0093 ! ! R15 R(8,16) 2.3862 -DE/DX = 0.004 ! ! R16 R(10,15) 2.1955 -DE/DX = 0.004 ! ! R17 R(11,12) 1.0828 -DE/DX = 0.0001 ! ! R18 R(11,13) 1.0823 -DE/DX = 0.0002 ! ! R19 R(11,14) 1.3559 -DE/DX = -0.0013 ! ! R20 R(14,15) 1.0827 -DE/DX = 0.0001 ! ! R21 R(14,16) 1.0831 -DE/DX = -0.0006 ! ! A1 A(2,1,3) 113.2802 -DE/DX = -0.0003 ! ! A2 A(2,1,4) 121.952 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 123.0406 -DE/DX = 0.0009 ! ! A4 A(1,3,13) 86.7812 -DE/DX = 0.0017 ! ! A5 A(1,4,5) 120.9375 -DE/DX = -0.0007 ! ! A6 A(1,4,6) 121.4601 -DE/DX = 0.0012 ! ! A7 A(1,4,12) 61.3511 -DE/DX = 0.0013 ! ! A8 A(5,4,6) 116.8935 -DE/DX = -0.0004 ! ! A9 A(5,4,12) 100.1243 -DE/DX = 0.0002 ! ! A10 A(6,4,12) 100.9955 -DE/DX = -0.0008 ! ! A11 A(4,6,7) 116.9017 -DE/DX = -0.0004 ! ! A12 A(4,6,8) 121.4396 -DE/DX = 0.0015 ! ! A13 A(4,6,16) 101.4409 -DE/DX = -0.0004 ! ! A14 A(7,6,8) 120.9359 -DE/DX = -0.0011 ! ! A15 A(7,6,16) 99.868 -DE/DX = 0.0004 ! ! A16 A(6,8,9) 121.9032 -DE/DX = 0.0004 ! ! A17 A(6,8,10) 122.98 -DE/DX = 0.0 ! ! A18 A(9,8,10) 113.2685 -DE/DX = 0.0001 ! ! A19 A(9,8,16) 86.4521 -DE/DX = 0.0007 ! ! A20 A(10,8,16) 108.2538 -DE/DX = -0.0022 ! ! A21 A(8,10,15) 86.3441 -DE/DX = 0.0018 ! ! A22 A(12,11,13) 114.1698 -DE/DX = 0.0 ! ! A23 A(12,11,14) 121.95 -DE/DX = -0.0005 ! ! A24 A(13,11,14) 122.1997 -DE/DX = 0.0011 ! ! A25 A(4,12,11) 80.2697 -DE/DX = 0.0016 ! ! A26 A(3,13,11) 82.5744 -DE/DX = 0.0016 ! ! A27 A(11,14,15) 122.1194 -DE/DX = 0.0011 ! ! A28 A(11,14,16) 121.9008 -DE/DX = -0.0004 ! ! A29 A(15,14,16) 114.1451 -DE/DX = 0.0 ! ! A30 A(10,15,14) 82.2659 -DE/DX = 0.0011 ! ! A31 A(6,16,14) 79.9678 -DE/DX = 0.002 ! ! A32 A(8,16,14) 66.9127 -DE/DX = 0.0028 ! ! D1 D(2,1,3,13) -77.2793 -DE/DX = -0.0007 ! ! D2 D(4,1,3,13) 117.4587 -DE/DX = -0.0027 ! ! D3 D(2,1,4,5) 0.8322 -DE/DX = -0.0009 ! ! D4 D(2,1,4,6) 170.8848 -DE/DX = -0.0003 ! ! D5 D(2,1,4,12) 85.4429 -DE/DX = 0.0006 ! ! D6 D(3,1,4,5) 164.8454 -DE/DX = 0.0012 ! ! D7 D(3,1,4,6) -25.102 -DE/DX = 0.0018 ! ! D8 D(3,1,4,12) -110.5438 -DE/DX = 0.0027 ! ! D9 D(1,3,13,11) -52.8615 -DE/DX = -0.0003 ! ! D10 D(1,4,6,7) -170.4172 -DE/DX = -0.0006 ! ! D11 D(1,4,6,8) -0.0734 -DE/DX = -0.0002 ! ! D12 D(1,4,6,16) -63.0346 -DE/DX = -0.0006 ! ! D13 D(5,4,6,7) 0.0196 -DE/DX = -0.0001 ! ! D14 D(5,4,6,8) 170.3634 -DE/DX = 0.0003 ! ! D15 D(5,4,6,16) 107.4022 -DE/DX = 0.0 ! ! D16 D(12,4,6,7) -107.398 -DE/DX = 0.0003 ! ! D17 D(12,4,6,8) 62.9458 -DE/DX = 0.0007 ! ! D18 D(12,4,6,16) -0.0154 -DE/DX = 0.0003 ! ! D19 D(1,4,12,11) 60.8768 -DE/DX = 0.0012 ! ! D20 D(5,4,12,11) -179.2861 -DE/DX = 0.0001 ! ! D21 D(6,4,12,11) -59.1023 -DE/DX = -0.0005 ! ! D22 D(4,6,8,9) -171.1047 -DE/DX = 0.0003 ! ! D23 D(4,6,8,10) 25.423 -DE/DX = -0.0017 ! ! D24 D(7,6,8,9) -1.1479 -DE/DX = 0.0008 ! ! D25 D(7,6,8,10) -164.6203 -DE/DX = -0.0012 ! ! D26 D(4,6,16,14) 59.2118 -DE/DX = -0.0001 ! ! D27 D(7,6,16,14) 179.4616 -DE/DX = -0.0005 ! ! D28 D(6,8,10,15) -118.1882 -DE/DX = 0.0024 ! ! D29 D(9,8,10,15) 77.0533 -DE/DX = 0.0005 ! ! D30 D(16,8,10,15) -17.0123 -DE/DX = 0.0006 ! ! D31 D(9,8,16,14) -126.7046 -DE/DX = -0.0003 ! ! D32 D(10,8,16,14) -13.3562 -DE/DX = -0.0001 ! ! D33 D(8,10,15,14) 52.7464 -DE/DX = 0.0004 ! ! D34 D(13,11,12,4) -111.709 -DE/DX = 0.0025 ! ! D35 D(14,11,12,4) 82.77 -DE/DX = -0.0004 ! ! D36 D(12,11,13,3) 106.5822 -DE/DX = -0.0028 ! ! D37 D(14,11,13,3) -87.9373 -DE/DX = -0.0001 ! ! D38 D(12,11,14,15) 164.035 -DE/DX = 0.0025 ! ! D39 D(12,11,14,16) 0.3648 -DE/DX = -0.0001 ! ! D40 D(13,11,14,15) -0.3265 -DE/DX = -0.0005 ! ! D41 D(13,11,14,16) -163.9967 -DE/DX = -0.0031 ! ! D42 D(11,14,15,10) 87.9914 -DE/DX = 0.0009 ! ! D43 D(16,14,15,10) -107.1728 -DE/DX = 0.0032 ! ! D44 D(11,14,16,6) -82.9678 -DE/DX = 0.0004 ! ! D45 D(11,14,16,8) -111.0669 -DE/DX = 0.0009 ! ! D46 D(15,14,16,6) 112.1594 -DE/DX = -0.0022 ! ! D47 D(15,14,16,8) 84.0603 -DE/DX = -0.0017 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061867 -1.193165 0.071256 2 1 0 0.920696 -0.121045 0.100478 3 1 0 1.163906 -1.584905 -0.935196 4 6 0 1.390451 -1.904242 1.178353 5 1 0 1.510559 -1.413542 2.144480 6 6 0 1.387004 -3.344870 1.175122 7 1 0 1.504406 -3.840575 2.138951 8 6 0 1.053430 -4.049210 0.064663 9 1 0 0.910633 -5.121438 0.089076 10 1 0 1.161275 -3.653915 -0.940048 11 6 0 -1.002545 -1.948412 -0.191638 12 1 0 -1.240252 -1.376949 0.696861 13 1 0 -1.014642 -1.370493 -1.106632 14 6 0 -1.000459 -3.304271 -0.193439 15 1 0 -1.016023 -3.878716 -1.111012 16 1 0 -1.242243 -3.878185 0.692713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081769 0.000000 3 H 1.084812 1.809601 0.000000 4 C 1.356193 2.135948 2.149509 0.000000 5 H 2.132639 2.489264 3.103859 1.090236 0.000000 6 C 2.440095 3.430065 2.756935 1.440636 2.164474 7 H 3.388212 4.281471 3.828103 2.164515 2.427047 8 C 2.856065 3.930570 2.661715 2.440242 3.388414 9 H 3.931223 5.000416 3.690576 3.430321 4.281716 10 H 2.662313 3.690765 2.069018 2.757082 3.828262 11 C 2.213890 2.668981 2.319165 2.757763 3.472640 12 H 2.392678 2.569565 2.913217 2.725889 3.108681 13 H 2.393900 2.600725 2.195777 3.360137 4.116823 14 C 2.963110 3.729632 2.861975 3.091658 3.917389 15 H 3.595492 4.397576 3.169317 3.864046 4.801971 16 H 3.592278 4.375517 3.701186 3.326165 3.969888 6 7 8 9 10 6 C 0.000000 7 H 1.090172 0.000000 8 C 1.356645 2.132974 0.000000 9 H 2.136029 2.489009 1.081970 0.000000 10 H 2.149514 3.103678 1.085050 1.809846 0.000000 11 C 3.086757 3.911104 2.950606 3.715797 2.854992 12 H 3.317215 3.960079 3.577937 4.360838 3.692070 13 H 3.856484 4.793822 3.581115 4.382465 3.158542 14 C 2.752197 3.464393 2.200003 2.652204 2.313606 15 H 3.359455 4.112940 2.386193 2.587774 2.195539 16 H 2.725818 3.104368 2.386171 2.558307 2.914294 11 12 13 14 15 11 C 0.000000 12 H 1.082823 0.000000 13 H 1.082290 1.817562 0.000000 14 C 1.355862 2.136518 2.138603 0.000000 15 H 2.138107 3.094757 2.508227 1.082667 0.000000 16 H 2.136248 2.501240 3.094829 1.083099 1.817856 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.484825 -1.413787 0.514999 2 1 0 0.415435 -2.489235 0.421085 3 1 0 0.072708 -1.037151 1.445119 4 6 0 1.281118 -0.672526 -0.294761 5 1 0 1.871680 -1.141543 -1.082081 6 6 0 1.222891 0.766932 -0.293575 7 1 0 1.773240 1.283506 -1.080175 8 6 0 0.367897 1.439883 0.516739 9 1 0 0.214902 2.507156 0.426286 10 1 0 -0.008991 1.030251 1.448131 11 6 0 -1.475723 -0.731065 -0.254056 12 1 0 -1.232598 -1.293847 -1.146621 13 1 0 -1.907306 -1.325484 0.540773 14 6 0 -1.525264 0.623890 -0.251445 15 1 0 -2.004040 1.180875 0.543984 16 1 0 -1.329493 1.205514 -1.143908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3360739 3.7657047 2.3998947 ********************************************************************** 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 -- -1.05867 -0.95795 -0.93348 -0.80524 -0.75247 Alpha occ. eigenvalues -- -0.66045 -0.62072 -0.58876 -0.53682 -0.51516 Alpha occ. eigenvalues -- -0.50767 -0.46083 -0.45516 -0.43928 -0.42897 Alpha occ. eigenvalues -- -0.33587 -0.33337 Alpha virt. eigenvalues -- 0.01642 0.03824 0.09236 0.17660 0.19504 Alpha virt. eigenvalues -- 0.20992 0.21537 0.21697 0.21985 0.22174 Alpha virt. eigenvalues -- 0.22884 0.23607 0.23720 0.23873 0.24637 Alpha virt. eigenvalues -- 0.24642 0.24901 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.283921 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861729 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.847095 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140365 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863048 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142583 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862898 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.281730 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861912 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847173 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288357 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854467 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.861542 0.000000 0.000000 0.000000 14 C 0.000000 4.287088 0.000000 0.000000 15 H 0.000000 0.000000 0.861556 0.000000 16 H 0.000000 0.000000 0.000000 0.854536 Mulliken charges: 1 1 C -0.283921 2 H 0.138271 3 H 0.152905 4 C -0.140365 5 H 0.136952 6 C -0.142583 7 H 0.137102 8 C -0.281730 9 H 0.138088 10 H 0.152827 11 C -0.288357 12 H 0.145533 13 H 0.138458 14 C -0.287088 15 H 0.138444 16 H 0.145464 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007255 4 C -0.003412 6 C -0.005481 8 C 0.009185 11 C -0.004367 14 C -0.003180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3119 Y= -0.0030 Z= 0.1312 Tot= 0.3384 N-N= 1.436088156575D+02 E-N=-2.451955989451D+02 KE=-2.102398035242D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C6H10|LB3714|21-Mar-2017| 0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,1.0618667884,-1.1931652057,0.0712561631 |H,0.9206962745,-0.1210452105,0.100477644|H,1.1639059553,-1.5849045147 ,-0.935196195|C,1.3904511031,-1.9042415437,1.178352591|H,1.5105590096, -1.4135423351,2.1444801452|C,1.3870038356,-3.3448695673,1.1751219641|H ,1.5044062424,-3.8405753091,2.1389510843|C,1.0534299719,-4.0492103841, 0.0646630239|H,0.9106334673,-5.1214381509,0.0890759363|H,1.1612753472, -3.6539151791,-0.9400484861|C,-1.0025450286,-1.9484117915,-0.191638287 9|H,-1.2402520399,-1.3769489109,0.6968614891|H,-1.0146422055,-1.370492 7723,-1.1066324763|C,-1.0004593223,-3.3042712606,-0.1934391198|H,-1.01 60230833,-3.8787156247,-1.1110118117|H,-1.2422433555,-3.8781846397,0.6 927134058||Version=EM64W-G09RevD.01|State=1-A|HF=0.108153|RMSD=6.873e- 009|RMSF=5.960e-003|Dipole=-0.082362,-0.0033798,-0.1045546|PG=C01 [X(C 6H10)]||@ ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 21 12:25:50 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_frozen_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.0618667884,-1.1931652057,0.0712561631 H,0,0.9206962745,-0.1210452105,0.100477644 H,0,1.1639059553,-1.5849045147,-0.935196195 C,0,1.3904511031,-1.9042415437,1.178352591 H,0,1.5105590096,-1.4135423351,2.1444801452 C,0,1.3870038356,-3.3448695673,1.1751219641 H,0,1.5044062424,-3.8405753091,2.1389510843 C,0,1.0534299719,-4.0492103841,0.0646630239 H,0,0.9106334673,-5.1214381509,0.0890759363 H,0,1.1612753472,-3.6539151791,-0.9400484861 C,0,-1.0025450286,-1.9484117915,-0.1916382879 H,0,-1.2402520399,-1.3769489109,0.6968614891 H,0,-1.0146422055,-1.3704927723,-1.1066324763 C,0,-1.0004593223,-3.3042712606,-0.1934391198 H,0,-1.0160230833,-3.8787156247,-1.1110118117 H,0,-1.2422433555,-3.8781846397,0.6927134058 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0818 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0848 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3562 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2139 frozen, calculate D2E/DX2 analyt! ! R5 R(3,13) 2.1958 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0902 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4406 calculate D2E/DX2 analytically ! ! R8 R(4,12) 2.7259 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0902 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.3566 calculate D2E/DX2 analytically ! ! R11 R(6,16) 2.7258 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.082 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(8,14) 2.2 frozen, calculate D2E/DX2 analyt! ! R15 R(8,16) 2.3862 calculate D2E/DX2 analytically ! ! R16 R(10,15) 2.1955 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0823 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.3559 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0827 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.0831 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2802 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.952 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.0406 calculate D2E/DX2 analytically ! ! A4 A(1,3,13) 86.7812 calculate D2E/DX2 analytically ! ! A5 A(1,4,5) 120.9375 calculate D2E/DX2 analytically ! ! A6 A(1,4,6) 121.4601 calculate D2E/DX2 analytically ! ! A7 A(1,4,12) 61.3511 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 116.8935 calculate D2E/DX2 analytically ! ! A9 A(5,4,12) 100.1243 calculate D2E/DX2 analytically ! ! A10 A(6,4,12) 100.9955 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 116.9017 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 121.4396 calculate D2E/DX2 analytically ! ! A13 A(4,6,16) 101.4409 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 120.9359 calculate D2E/DX2 analytically ! ! A15 A(7,6,16) 99.868 calculate D2E/DX2 analytically ! ! A16 A(6,8,9) 121.9032 calculate D2E/DX2 analytically ! ! A17 A(6,8,10) 122.98 calculate D2E/DX2 analytically ! ! A18 A(9,8,10) 113.2685 calculate D2E/DX2 analytically ! ! A19 A(9,8,16) 86.4521 calculate D2E/DX2 analytically ! ! A20 A(10,8,16) 108.2538 calculate D2E/DX2 analytically ! ! A21 A(8,10,15) 86.3441 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.1698 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 121.95 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 122.1997 calculate D2E/DX2 analytically ! ! A25 A(4,12,11) 80.2697 calculate D2E/DX2 analytically ! ! A26 A(3,13,11) 82.5744 calculate D2E/DX2 analytically ! ! A27 A(11,14,15) 122.1194 calculate D2E/DX2 analytically ! ! A28 A(11,14,16) 121.9008 calculate D2E/DX2 analytically ! ! A29 A(15,14,16) 114.1451 calculate D2E/DX2 analytically ! ! A30 A(10,15,14) 82.2659 calculate D2E/DX2 analytically ! ! A31 A(6,16,14) 79.9678 calculate D2E/DX2 analytically ! ! A32 A(8,16,14) 66.9127 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,13) -77.2793 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,13) 117.4587 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 0.8322 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) 170.8848 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,12) 85.4429 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 164.8454 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) -25.102 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,12) -110.5438 calculate D2E/DX2 analytically ! ! D9 D(1,3,13,11) -52.8615 calculate D2E/DX2 analytically ! ! D10 D(1,4,6,7) -170.4172 calculate D2E/DX2 analytically ! ! D11 D(1,4,6,8) -0.0734 calculate D2E/DX2 analytically ! ! D12 D(1,4,6,16) -63.0346 calculate D2E/DX2 analytically ! ! D13 D(5,4,6,7) 0.0196 calculate D2E/DX2 analytically ! ! D14 D(5,4,6,8) 170.3634 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,16) 107.4022 calculate D2E/DX2 analytically ! ! D16 D(12,4,6,7) -107.398 calculate D2E/DX2 analytically ! ! D17 D(12,4,6,8) 62.9458 calculate D2E/DX2 analytically ! ! D18 D(12,4,6,16) -0.0154 calculate D2E/DX2 analytically ! ! D19 D(1,4,12,11) 60.8768 calculate D2E/DX2 analytically ! ! D20 D(5,4,12,11) -179.2861 calculate D2E/DX2 analytically ! ! D21 D(6,4,12,11) -59.1023 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,9) -171.1047 calculate D2E/DX2 analytically ! ! D23 D(4,6,8,10) 25.423 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,9) -1.1479 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,10) -164.6203 calculate D2E/DX2 analytically ! ! D26 D(4,6,16,14) 59.2118 calculate D2E/DX2 analytically ! ! D27 D(7,6,16,14) 179.4616 calculate D2E/DX2 analytically ! ! D28 D(6,8,10,15) -118.1882 calculate D2E/DX2 analytically ! ! D29 D(9,8,10,15) 77.0533 calculate D2E/DX2 analytically ! ! D30 D(16,8,10,15) -17.0123 calculate D2E/DX2 analytically ! ! D31 D(9,8,16,14) -126.7046 calculate D2E/DX2 analytically ! ! D32 D(10,8,16,14) -13.3562 calculate D2E/DX2 analytically ! ! D33 D(8,10,15,14) 52.7464 calculate D2E/DX2 analytically ! ! D34 D(13,11,12,4) -111.709 calculate D2E/DX2 analytically ! ! D35 D(14,11,12,4) 82.77 calculate D2E/DX2 analytically ! ! D36 D(12,11,13,3) 106.5822 calculate D2E/DX2 analytically ! ! D37 D(14,11,13,3) -87.9373 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 164.035 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) 0.3648 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,15) -0.3265 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,16) -163.9967 calculate D2E/DX2 analytically ! ! D42 D(11,14,15,10) 87.9914 calculate D2E/DX2 analytically ! ! D43 D(16,14,15,10) -107.1728 calculate D2E/DX2 analytically ! ! D44 D(11,14,16,6) -82.9678 calculate D2E/DX2 analytically ! ! D45 D(11,14,16,8) -111.0669 calculate D2E/DX2 analytically ! ! D46 D(15,14,16,6) 112.1594 calculate D2E/DX2 analytically ! ! D47 D(15,14,16,8) 84.0603 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061867 -1.193165 0.071256 2 1 0 0.920696 -0.121045 0.100478 3 1 0 1.163906 -1.584905 -0.935196 4 6 0 1.390451 -1.904242 1.178353 5 1 0 1.510559 -1.413542 2.144480 6 6 0 1.387004 -3.344870 1.175122 7 1 0 1.504406 -3.840575 2.138951 8 6 0 1.053430 -4.049210 0.064663 9 1 0 0.910633 -5.121438 0.089076 10 1 0 1.161275 -3.653915 -0.940048 11 6 0 -1.002545 -1.948412 -0.191638 12 1 0 -1.240252 -1.376949 0.696861 13 1 0 -1.014642 -1.370493 -1.106632 14 6 0 -1.000459 -3.304271 -0.193439 15 1 0 -1.016023 -3.878716 -1.111012 16 1 0 -1.242243 -3.878185 0.692713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081769 0.000000 3 H 1.084812 1.809601 0.000000 4 C 1.356193 2.135948 2.149509 0.000000 5 H 2.132639 2.489264 3.103859 1.090236 0.000000 6 C 2.440095 3.430065 2.756935 1.440636 2.164474 7 H 3.388212 4.281471 3.828103 2.164515 2.427047 8 C 2.856065 3.930570 2.661715 2.440242 3.388414 9 H 3.931223 5.000416 3.690576 3.430321 4.281716 10 H 2.662313 3.690765 2.069018 2.757082 3.828262 11 C 2.213890 2.668981 2.319165 2.757763 3.472640 12 H 2.392678 2.569565 2.913217 2.725889 3.108681 13 H 2.393900 2.600725 2.195777 3.360137 4.116823 14 C 2.963110 3.729632 2.861975 3.091658 3.917389 15 H 3.595492 4.397576 3.169317 3.864046 4.801971 16 H 3.592278 4.375517 3.701186 3.326165 3.969888 6 7 8 9 10 6 C 0.000000 7 H 1.090172 0.000000 8 C 1.356645 2.132974 0.000000 9 H 2.136029 2.489009 1.081970 0.000000 10 H 2.149514 3.103678 1.085050 1.809846 0.000000 11 C 3.086757 3.911104 2.950606 3.715797 2.854992 12 H 3.317215 3.960079 3.577937 4.360838 3.692070 13 H 3.856484 4.793822 3.581115 4.382465 3.158542 14 C 2.752197 3.464393 2.200003 2.652204 2.313606 15 H 3.359455 4.112940 2.386193 2.587774 2.195539 16 H 2.725818 3.104368 2.386171 2.558307 2.914294 11 12 13 14 15 11 C 0.000000 12 H 1.082823 0.000000 13 H 1.082290 1.817562 0.000000 14 C 1.355862 2.136518 2.138603 0.000000 15 H 2.138107 3.094757 2.508227 1.082667 0.000000 16 H 2.136248 2.501240 3.094829 1.083099 1.817856 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.484825 -1.413787 0.514999 2 1 0 0.415435 -2.489235 0.421085 3 1 0 0.072708 -1.037151 1.445119 4 6 0 1.281118 -0.672526 -0.294761 5 1 0 1.871680 -1.141543 -1.082081 6 6 0 1.222891 0.766932 -0.293575 7 1 0 1.773240 1.283506 -1.080175 8 6 0 0.367897 1.439883 0.516739 9 1 0 0.214902 2.507156 0.426286 10 1 0 -0.008991 1.030251 1.448131 11 6 0 -1.475723 -0.731065 -0.254056 12 1 0 -1.232598 -1.293847 -1.146621 13 1 0 -1.907306 -1.325484 0.540773 14 6 0 -1.525264 0.623890 -0.251445 15 1 0 -2.004040 1.180875 0.543984 16 1 0 -1.329493 1.205514 -1.143908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3360739 3.7657047 2.3998947 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 143.6088156575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_frozen_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108153039824 A.U. after 2 cycles NFock= 1 Conv=0.68D-09 -V/T= 1.0051 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=3.35D-01 Max=3.48D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.98D-02 Max=2.31D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.99D-03 Max=4.61D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.11D-03 Max=7.94D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.15D-04 Max=6.87D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.89D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=3.55D-06 Max=3.21D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 45 RMS=8.46D-07 Max=6.81D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 7 RMS=1.53D-07 Max=7.58D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=2.27D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.24D-09 Max=1.09D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 50.23 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 -- -1.05867 -0.95795 -0.93348 -0.80524 -0.75247 Alpha occ. eigenvalues -- -0.66045 -0.62072 -0.58876 -0.53682 -0.51516 Alpha occ. eigenvalues -- -0.50767 -0.46083 -0.45516 -0.43928 -0.42897 Alpha occ. eigenvalues -- -0.33587 -0.33337 Alpha virt. eigenvalues -- 0.01642 0.03824 0.09236 0.17660 0.19504 Alpha virt. eigenvalues -- 0.20992 0.21537 0.21697 0.21985 0.22174 Alpha virt. eigenvalues -- 0.22884 0.23607 0.23720 0.23873 0.24637 Alpha virt. eigenvalues -- 0.24642 0.24901 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.283921 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861729 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.847095 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140365 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863048 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142583 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862898 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.281730 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861912 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847173 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288357 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854467 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.861542 0.000000 0.000000 0.000000 14 C 0.000000 4.287088 0.000000 0.000000 15 H 0.000000 0.000000 0.861556 0.000000 16 H 0.000000 0.000000 0.000000 0.854536 Mulliken charges: 1 1 C -0.283921 2 H 0.138271 3 H 0.152905 4 C -0.140365 5 H 0.136952 6 C -0.142583 7 H 0.137102 8 C -0.281730 9 H 0.138088 10 H 0.152827 11 C -0.288357 12 H 0.145533 13 H 0.138458 14 C -0.287088 15 H 0.138444 16 H 0.145464 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007255 4 C -0.003412 6 C -0.005481 8 C 0.009185 11 C -0.004367 14 C -0.003180 APT charges: 1 1 C -0.281599 2 H 0.170213 3 H 0.135601 4 C -0.174902 5 H 0.153015 6 C -0.181513 7 H 0.153771 8 C -0.276661 9 H 0.170331 10 H 0.135047 11 C -0.302369 12 H 0.143346 13 H 0.156388 14 C -0.300236 15 H 0.156310 16 H 0.143251 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024216 4 C -0.021887 6 C -0.027743 8 C 0.028717 11 C -0.002635 14 C -0.000675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3119 Y= -0.0030 Z= 0.1312 Tot= 0.3384 N-N= 1.436088156575D+02 E-N=-2.451955989425D+02 KE=-2.102398035330D+01 Exact polarizability: 50.460 -0.602 66.528 -12.370 -0.511 33.715 Approx polarizability: 39.408 -0.591 56.788 -12.612 -0.502 26.013 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 --- -382.4578 -95.8605 -88.0071 -44.5754 -0.0150 0.0112 Low frequencies --- 0.0449 102.8979 211.1452 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 7.5503543 4.1464110 3.9213840 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 -- -382.4558 97.1709 209.6009 Red. masses -- 7.5000 2.0353 3.9493 Frc consts -- 0.6464 0.0113 0.1022 IR Inten -- 10.6497 0.2405 0.9936 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.12 0.12 -0.05 0.04 0.07 -0.20 0.13 -0.06 2 1 0.35 -0.12 0.17 -0.05 0.03 0.14 -0.31 0.14 -0.08 3 1 -0.12 -0.03 -0.13 -0.08 0.10 0.03 -0.03 0.15 0.02 4 6 0.01 -0.06 0.01 -0.01 -0.02 0.05 -0.13 0.07 -0.06 5 1 -0.01 0.04 -0.07 0.01 -0.08 0.10 -0.26 0.03 -0.14 6 6 0.01 0.06 0.01 0.01 -0.02 -0.05 0.12 0.08 0.06 7 1 -0.01 -0.05 -0.08 -0.01 -0.08 -0.10 0.26 0.05 0.13 8 6 0.33 0.14 0.12 0.04 0.04 -0.07 0.19 0.15 0.06 9 1 0.33 0.14 0.16 0.05 0.04 -0.14 0.29 0.16 0.08 10 1 -0.13 0.02 -0.13 0.07 0.11 -0.03 0.02 0.15 -0.02 11 6 -0.36 0.05 -0.13 0.06 -0.02 -0.18 -0.04 -0.21 0.02 12 1 0.02 -0.03 0.03 0.16 0.25 -0.32 -0.17 -0.26 0.00 13 1 0.00 -0.03 0.00 0.07 -0.27 -0.36 -0.14 -0.15 0.01 14 6 -0.36 -0.08 -0.13 -0.06 -0.02 0.18 0.06 -0.21 -0.02 15 1 0.00 0.03 0.00 -0.04 -0.28 0.36 0.16 -0.14 -0.01 16 1 0.02 0.03 0.03 -0.18 0.23 0.32 0.19 -0.24 -0.01 4 5 6 A A A Frequencies -- 240.8283 325.8261 343.5991 Red. masses -- 2.8785 2.7163 1.8879 Frc consts -- 0.0984 0.1699 0.1313 IR Inten -- 0.7032 0.8235 0.7486 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.17 -0.02 0.23 0.03 -0.05 0.01 -0.06 2 1 0.05 0.04 0.32 -0.12 0.22 0.28 0.07 0.00 -0.03 3 1 0.16 0.16 0.18 -0.01 0.48 -0.06 -0.30 0.00 -0.17 4 6 -0.16 -0.01 -0.09 0.12 0.01 -0.05 0.10 0.02 0.10 5 1 -0.37 -0.04 -0.22 0.15 -0.10 0.06 0.40 0.01 0.33 6 6 -0.16 0.00 -0.09 0.11 0.00 -0.05 -0.11 0.01 -0.10 7 1 -0.36 0.01 -0.21 0.12 0.11 0.04 -0.41 -0.03 -0.34 8 6 0.05 -0.05 0.16 0.00 -0.23 0.03 0.05 0.02 0.06 9 1 0.05 -0.04 0.32 -0.11 -0.23 0.28 -0.06 0.00 0.03 10 1 0.16 -0.15 0.17 0.04 -0.48 -0.05 0.29 0.03 0.17 11 6 0.11 0.01 -0.09 -0.09 -0.01 0.00 -0.10 -0.03 -0.02 12 1 0.16 0.01 -0.07 -0.05 -0.01 0.01 -0.16 -0.06 -0.01 13 1 0.08 0.00 -0.11 -0.12 -0.01 -0.02 -0.18 0.01 -0.03 14 6 0.11 0.00 -0.08 -0.09 0.00 0.00 0.11 -0.02 0.02 15 1 0.08 0.01 -0.11 -0.11 0.00 -0.02 0.18 0.02 0.03 16 1 0.15 0.01 -0.07 -0.04 0.00 0.01 0.17 -0.05 0.01 7 8 9 A A A Frequencies -- 467.8560 578.6142 583.6546 Red. masses -- 3.4898 2.3717 1.0639 Frc consts -- 0.4501 0.4678 0.2135 IR Inten -- 5.0396 1.5855 1.3186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.01 -0.09 -0.03 -0.09 0.06 0.00 0.01 0.01 2 1 -0.17 0.01 -0.15 0.18 -0.09 -0.29 -0.06 0.02 -0.02 3 1 -0.10 -0.03 -0.05 -0.12 -0.48 0.16 0.06 0.02 0.04 4 6 0.05 -0.02 0.05 -0.12 0.12 0.14 0.01 0.00 0.02 5 1 0.22 -0.05 0.20 -0.18 0.04 0.11 -0.03 0.00 -0.01 6 6 -0.05 -0.02 -0.05 0.11 0.13 -0.14 0.01 0.00 0.02 7 1 -0.21 -0.07 -0.20 0.18 0.06 -0.11 -0.04 0.00 -0.01 8 6 0.14 0.02 0.10 0.04 -0.09 -0.06 0.00 -0.01 0.01 9 1 0.16 0.02 0.15 -0.17 -0.10 0.29 -0.05 -0.02 -0.03 10 1 0.10 -0.03 0.05 0.16 -0.47 -0.15 0.05 0.01 0.04 11 6 0.26 0.02 0.11 0.00 0.00 0.00 0.00 0.00 -0.04 12 1 0.32 0.01 0.12 -0.01 0.00 0.00 -0.48 -0.04 -0.14 13 1 0.32 0.03 0.16 0.02 0.00 0.01 0.44 0.04 0.23 14 6 -0.26 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 -0.04 15 1 -0.31 0.00 -0.15 0.02 0.00 0.01 0.43 -0.01 0.23 16 1 -0.31 -0.01 -0.11 -0.03 0.00 -0.01 -0.47 0.01 -0.13 10 11 12 A A A Frequencies -- 659.2702 772.2725 845.6802 Red. masses -- 1.1271 1.2447 1.0451 Frc consts -- 0.2886 0.4374 0.4404 IR Inten -- 25.0226 0.0414 12.7052 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.02 -0.02 -0.02 0.00 0.00 0.00 2 1 -0.35 0.07 -0.30 0.42 -0.07 0.34 0.00 0.00 0.00 3 1 0.32 -0.11 0.19 -0.35 0.09 -0.21 -0.01 -0.01 -0.01 4 6 0.05 0.01 0.04 -0.08 0.01 -0.05 0.00 0.00 0.00 5 1 -0.28 0.02 -0.22 0.02 0.01 0.02 -0.03 0.00 -0.02 6 6 0.05 0.00 0.03 0.08 0.01 0.05 0.00 0.00 0.00 7 1 -0.28 -0.04 -0.23 -0.04 0.01 -0.04 -0.03 0.00 -0.02 8 6 0.01 -0.02 0.01 0.02 -0.02 0.02 0.00 0.00 0.00 9 1 -0.33 -0.09 -0.29 -0.42 -0.11 -0.35 0.00 0.00 0.00 10 1 0.30 0.12 0.18 0.35 0.13 0.21 -0.01 0.00 -0.01 11 6 -0.03 0.00 -0.01 0.02 0.01 0.01 0.02 0.00 -0.04 12 1 0.06 0.02 0.00 0.05 -0.02 0.03 -0.01 -0.42 0.26 13 1 -0.10 -0.01 -0.06 0.03 0.01 0.02 -0.18 0.42 0.21 14 6 -0.03 0.00 -0.01 -0.02 0.00 -0.01 0.02 0.00 -0.04 15 1 -0.10 0.01 -0.06 -0.03 0.01 -0.02 -0.14 -0.43 0.22 16 1 0.06 -0.01 0.00 -0.05 -0.02 -0.03 -0.05 0.42 0.26 13 14 15 A A A Frequencies -- 911.9411 942.2158 945.4900 Red. masses -- 1.3225 1.2051 1.0400 Frc consts -- 0.6480 0.6303 0.5478 IR Inten -- 3.0695 30.1260 0.3391 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.02 0.03 0.01 0.04 0.00 0.00 0.00 2 1 0.48 0.06 -0.26 -0.15 0.04 -0.21 0.00 0.00 -0.02 3 1 -0.13 -0.36 0.11 0.24 -0.11 0.17 -0.06 -0.02 -0.02 4 6 0.00 0.06 0.00 -0.06 0.01 -0.06 0.02 0.00 0.00 5 1 -0.10 -0.05 -0.02 0.43 -0.06 0.36 -0.07 0.01 -0.07 6 6 0.01 -0.06 0.00 -0.05 -0.02 -0.06 -0.01 0.00 0.00 7 1 -0.10 0.04 -0.02 0.42 0.10 0.36 0.06 0.02 0.07 8 6 0.00 -0.10 0.02 0.03 -0.01 0.04 0.00 0.00 0.00 9 1 0.48 -0.02 -0.26 -0.15 -0.05 -0.22 0.01 0.00 0.03 10 1 -0.16 0.35 0.11 0.23 0.13 0.17 0.05 -0.01 0.02 11 6 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.03 12 1 -0.09 0.00 -0.03 0.00 -0.02 0.00 0.45 0.01 0.14 13 1 -0.07 -0.01 -0.04 -0.04 0.02 -0.01 -0.45 -0.01 -0.23 14 6 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.03 15 1 -0.07 0.00 -0.04 -0.02 -0.02 0.00 0.46 0.03 0.23 16 1 -0.09 0.00 -0.03 -0.01 0.02 0.00 -0.45 -0.03 -0.14 16 17 18 A A A Frequencies -- 981.3686 1005.2535 1043.5603 Red. masses -- 1.4539 1.0903 1.5329 Frc consts -- 0.8250 0.6491 0.9836 IR Inten -- 0.1891 5.5501 11.6391 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.02 -0.04 -0.02 0.02 0.10 0.05 2 1 -0.19 0.01 -0.07 0.23 -0.07 0.28 0.18 0.10 -0.43 3 1 0.16 0.02 0.07 0.39 0.03 0.15 -0.33 -0.29 0.01 4 6 -0.11 0.02 -0.08 0.02 0.01 0.01 0.01 -0.06 -0.08 5 1 0.49 0.00 0.39 0.03 0.05 -0.01 0.02 -0.22 0.04 6 6 0.11 0.03 0.08 0.02 -0.01 0.01 -0.01 -0.06 0.07 7 1 -0.49 -0.04 -0.39 0.04 -0.05 0.00 0.00 -0.22 -0.04 8 6 -0.03 -0.02 -0.03 -0.02 0.04 -0.02 -0.03 0.10 -0.05 9 1 0.20 0.03 0.07 0.21 0.09 0.27 -0.19 0.08 0.43 10 1 -0.15 0.01 -0.07 0.39 0.00 0.14 0.35 -0.27 -0.01 11 6 -0.01 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 -0.01 12 1 0.09 0.01 0.02 -0.29 -0.01 -0.09 0.01 -0.02 0.01 13 1 -0.07 -0.02 -0.04 -0.29 0.01 -0.14 0.07 0.00 0.03 14 6 0.01 0.00 -0.01 -0.01 0.03 0.00 0.00 0.00 0.01 15 1 0.06 -0.01 0.04 -0.28 -0.03 -0.14 -0.07 -0.01 -0.04 16 1 -0.10 0.00 -0.03 -0.29 -0.02 -0.09 -0.02 -0.02 -0.02 19 20 21 A A A Frequencies -- 1049.4993 1089.8084 1098.0925 Red. masses -- 1.1823 1.3266 1.2069 Frc consts -- 0.7673 0.9283 0.8574 IR Inten -- 6.2024 8.0921 179.6662 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.01 0.07 -0.03 0.04 -0.04 0.01 -0.04 2 1 0.30 -0.01 0.06 -0.35 0.02 -0.11 0.16 -0.02 0.11 3 1 0.25 -0.14 0.17 -0.40 0.12 -0.22 0.24 0.00 0.10 4 6 0.01 -0.02 -0.02 -0.01 0.01 0.00 -0.01 0.02 0.02 5 1 0.07 -0.04 0.05 -0.04 0.06 -0.06 0.02 0.07 0.01 6 6 -0.01 -0.02 0.02 0.01 0.02 0.00 0.00 -0.02 0.02 7 1 -0.06 -0.05 -0.05 0.03 0.08 0.05 0.03 -0.04 0.02 8 6 0.03 0.03 0.01 -0.05 -0.03 -0.03 -0.06 -0.02 -0.05 9 1 -0.30 -0.04 -0.07 0.28 0.03 0.07 0.25 0.04 0.14 10 1 -0.25 -0.16 -0.18 0.29 0.14 0.18 0.35 0.06 0.16 11 6 0.07 0.01 0.04 0.09 0.00 0.02 -0.04 0.01 -0.02 12 1 -0.35 0.06 -0.12 -0.40 -0.02 -0.10 0.34 -0.03 0.11 13 1 -0.32 0.01 -0.17 -0.28 0.05 -0.13 0.30 -0.02 0.15 14 6 -0.07 0.00 -0.03 -0.08 -0.01 -0.02 -0.06 -0.01 -0.02 15 1 0.32 0.03 0.17 0.16 0.06 0.07 0.37 0.06 0.18 16 1 0.35 0.08 0.12 0.27 -0.01 0.06 0.44 0.06 0.13 22 23 24 A A A Frequencies -- 1132.2089 1163.2848 1255.2048 Red. masses -- 1.5343 1.4103 1.1421 Frc consts -- 1.1588 1.1245 1.0602 IR Inten -- 0.3445 3.4382 0.7608 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.04 0.03 -0.02 -0.04 0.01 0.05 2 1 -0.02 0.00 -0.02 -0.01 0.06 -0.11 -0.03 -0.01 0.07 3 1 -0.06 0.03 -0.04 0.01 0.22 -0.09 -0.10 -0.20 0.10 4 6 0.00 0.00 0.00 -0.06 0.09 0.05 0.01 -0.04 -0.02 5 1 -0.02 0.00 -0.01 0.14 0.61 -0.12 0.22 0.58 -0.21 6 6 0.00 0.00 0.00 -0.06 -0.10 0.05 -0.01 -0.04 0.02 7 1 0.02 0.00 0.01 0.19 -0.60 -0.12 -0.26 0.56 0.22 8 6 -0.01 0.00 0.00 0.04 -0.03 -0.02 0.04 0.01 -0.05 9 1 0.02 0.00 0.02 0.00 -0.06 -0.12 0.03 0.00 -0.07 10 1 0.06 0.04 0.04 0.02 -0.22 -0.10 0.12 -0.20 -0.10 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 0.44 -0.18 -0.02 0.00 0.00 0.01 0.01 -0.01 13 1 0.15 -0.45 -0.14 -0.02 0.00 -0.01 0.03 0.00 0.02 14 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.12 -0.46 0.14 -0.03 0.00 -0.02 -0.03 0.00 -0.02 16 1 0.00 0.44 0.18 -0.03 0.00 0.00 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 1298.2326 1316.8978 1328.9306 Red. masses -- 1.2208 1.0202 1.1094 Frc consts -- 1.2122 1.0424 1.1544 IR Inten -- 2.4036 0.1242 3.2884 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 0.00 0.00 -0.01 -0.02 -0.01 0.02 2 1 0.13 0.01 -0.24 0.03 0.00 -0.01 0.16 0.00 -0.25 3 1 0.13 0.41 -0.14 0.02 0.04 -0.01 0.08 0.27 -0.05 4 6 -0.04 0.07 0.04 -0.01 0.01 0.01 -0.01 -0.02 0.02 5 1 -0.18 -0.37 0.18 -0.02 -0.04 0.02 0.03 0.11 -0.03 6 6 -0.03 -0.07 0.04 0.00 -0.01 0.01 0.01 -0.02 -0.02 7 1 -0.21 0.35 0.18 -0.02 0.03 0.02 -0.03 0.11 0.03 8 6 0.02 0.02 -0.03 0.00 0.00 -0.01 0.02 -0.01 -0.02 9 1 0.13 0.00 -0.25 0.03 0.00 -0.01 -0.16 -0.01 0.25 10 1 0.16 -0.40 -0.14 0.02 -0.03 -0.01 -0.10 0.26 0.05 11 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.05 0.00 12 1 -0.01 -0.06 0.03 0.09 0.43 -0.23 -0.09 -0.33 0.22 13 1 0.00 -0.05 -0.03 -0.10 0.42 0.24 0.09 -0.31 -0.23 14 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.05 0.00 15 1 0.00 0.05 -0.03 -0.07 -0.43 0.24 -0.06 -0.31 0.22 16 1 -0.02 0.05 0.03 0.12 -0.43 -0.24 0.11 -0.32 -0.22 28 29 30 A A A Frequencies -- 1330.8557 1367.8327 1574.1059 Red. masses -- 1.0979 1.7440 6.5916 Frc consts -- 1.1457 1.9225 9.6230 IR Inten -- 26.4587 21.0569 0.6726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.03 0.07 0.03 -0.07 0.07 0.14 -0.15 2 1 0.22 0.00 -0.33 -0.33 0.03 0.43 0.08 0.11 0.05 3 1 0.09 0.36 -0.08 -0.08 -0.33 0.02 0.20 -0.12 0.02 4 6 -0.02 -0.02 0.02 -0.03 0.14 0.03 -0.12 -0.20 0.12 5 1 0.03 0.12 -0.03 -0.11 -0.18 0.13 -0.04 -0.04 0.12 6 6 0.02 -0.02 -0.02 -0.02 -0.15 0.03 -0.14 0.19 0.13 7 1 -0.04 0.12 0.04 -0.13 0.17 0.13 -0.04 0.03 0.12 8 6 0.02 -0.02 -0.03 0.07 -0.02 -0.07 0.08 -0.14 -0.15 9 1 -0.22 -0.02 0.33 -0.32 -0.05 0.43 0.09 -0.10 0.05 10 1 -0.12 0.35 0.08 -0.11 0.32 0.02 0.20 0.14 0.02 11 6 0.00 -0.04 0.00 0.00 0.00 0.00 0.04 0.37 0.02 12 1 0.07 0.24 -0.16 0.00 -0.01 0.01 -0.22 0.02 0.15 13 1 -0.07 0.24 0.17 0.01 -0.02 -0.01 -0.07 0.03 -0.27 14 6 0.00 -0.04 0.00 0.00 0.00 0.00 0.07 -0.36 0.02 15 1 0.05 0.24 -0.17 0.01 0.02 -0.01 -0.07 -0.04 -0.27 16 1 -0.08 0.23 0.16 0.00 0.01 0.01 -0.22 -0.03 0.15 31 32 33 A A A Frequencies -- 1674.7611 1692.3574 2706.1210 Red. masses -- 8.6595 7.7735 1.0856 Frc consts -- 14.3103 13.1174 4.6838 IR Inten -- 2.0602 0.0770 0.6285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.15 0.15 -0.21 -0.21 0.23 0.00 -0.01 -0.01 2 1 -0.01 -0.12 0.01 0.02 -0.19 -0.07 0.01 0.06 0.00 3 1 -0.09 0.11 0.06 -0.11 0.14 0.12 -0.04 0.03 0.10 4 6 0.14 0.27 -0.14 0.24 0.24 -0.26 0.00 0.00 0.00 5 1 0.06 0.04 -0.12 -0.02 -0.32 -0.04 0.02 -0.01 -0.02 6 6 0.18 -0.27 -0.16 -0.25 0.20 0.25 0.00 0.00 0.00 7 1 0.06 -0.01 -0.12 0.05 -0.32 0.03 -0.02 -0.02 0.03 8 6 -0.16 0.15 0.16 0.21 -0.18 -0.22 0.00 -0.01 0.01 9 1 -0.02 0.13 0.00 -0.01 -0.18 0.07 -0.02 0.08 0.00 10 1 -0.09 -0.13 0.07 0.09 0.14 -0.11 0.05 0.05 -0.12 11 6 -0.02 0.40 0.00 -0.01 0.01 0.00 -0.02 0.00 0.05 12 1 -0.09 0.03 0.19 0.00 0.00 0.01 0.10 -0.27 -0.38 13 1 0.08 0.04 -0.19 0.03 -0.01 0.01 0.19 0.29 -0.34 14 6 0.01 -0.40 0.00 0.01 0.00 0.00 0.02 0.00 -0.05 15 1 0.09 -0.03 -0.19 -0.03 -0.02 -0.01 -0.22 0.28 0.35 16 1 -0.09 -0.04 0.19 0.00 -0.01 0.00 -0.08 -0.28 0.38 34 35 36 A A A Frequencies -- 2710.2879 2712.6229 2738.5838 Red. masses -- 1.0887 1.0877 1.1065 Frc consts -- 4.7117 4.7154 4.8892 IR Inten -- 19.6865 16.4930 81.8601 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 0.01 -0.05 -0.04 0.00 0.00 0.00 2 1 0.04 0.34 0.01 0.04 0.41 0.01 0.00 0.05 0.00 3 1 -0.21 0.15 0.45 -0.23 0.17 0.51 -0.01 0.00 0.02 4 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 5 1 0.09 -0.07 -0.12 0.13 -0.10 -0.17 0.02 -0.02 -0.02 6 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 7 1 0.10 0.10 -0.14 -0.10 -0.09 0.14 0.02 0.02 -0.02 8 6 0.01 0.05 -0.04 -0.01 -0.04 0.03 0.00 0.00 0.00 9 1 0.08 -0.39 0.01 -0.06 0.34 -0.01 0.01 -0.05 0.00 10 1 -0.22 -0.19 0.53 0.18 0.16 -0.42 -0.01 0.00 0.02 11 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 0.00 -0.06 12 1 0.01 -0.02 -0.03 -0.02 0.06 0.08 -0.10 0.28 0.39 13 1 0.03 0.04 -0.05 -0.04 -0.06 0.07 -0.20 -0.31 0.36 14 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.06 15 1 0.01 -0.02 -0.02 0.05 -0.06 -0.08 -0.22 0.29 0.35 16 1 0.00 0.00 0.00 0.02 0.06 -0.08 -0.08 -0.28 0.38 37 38 39 A A A Frequencies -- 2751.4477 2760.8580 2766.3631 Red. masses -- 1.0745 1.0776 1.0503 Frc consts -- 4.7926 4.8394 4.7355 IR Inten -- 44.1544 138.6311 42.1159 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.01 0.01 -0.01 2 1 0.02 0.16 0.01 0.01 0.15 0.01 -0.01 -0.18 -0.02 3 1 -0.06 0.04 0.13 -0.04 0.03 0.10 -0.06 0.05 0.14 4 6 0.03 -0.02 -0.04 0.03 -0.02 -0.04 0.01 0.00 -0.01 5 1 -0.37 0.28 0.48 -0.36 0.28 0.47 -0.11 0.08 0.14 6 6 -0.02 -0.03 0.04 0.03 0.02 -0.04 0.01 0.00 -0.01 7 1 0.34 0.31 -0.48 -0.33 -0.31 0.47 -0.10 -0.09 0.15 8 6 0.00 -0.02 0.01 0.00 0.02 -0.01 0.01 -0.02 -0.02 9 1 -0.03 0.16 -0.01 0.03 -0.15 0.01 -0.05 0.33 -0.03 10 1 0.05 0.04 -0.12 -0.04 -0.03 0.09 -0.10 -0.10 0.23 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 12 1 -0.01 0.02 0.03 0.03 -0.07 -0.11 -0.09 0.20 0.32 13 1 0.01 0.01 -0.01 -0.06 -0.08 0.11 0.14 0.18 -0.26 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.01 15 1 -0.01 0.01 0.01 -0.07 0.08 0.11 0.18 -0.21 -0.31 16 1 0.01 0.02 -0.03 0.03 0.07 -0.11 -0.09 -0.25 0.39 40 41 42 A A A Frequencies -- 2767.8939 2775.9504 2778.1649 Red. masses -- 1.0531 1.0521 1.0536 Frc consts -- 4.7534 4.7767 4.7912 IR Inten -- 42.4967 36.6636 160.1666 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.02 0.01 0.03 -0.02 0.01 0.01 -0.01 2 1 0.04 0.55 0.05 -0.04 -0.49 -0.04 -0.02 -0.26 -0.02 3 1 0.15 -0.15 -0.35 -0.12 0.12 0.28 -0.08 0.07 0.18 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.03 -0.02 -0.04 0.03 -0.02 -0.03 -0.02 0.02 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.02 0.02 -0.03 0.03 0.02 -0.04 8 6 0.02 -0.03 -0.02 0.02 -0.03 -0.02 -0.01 0.01 0.01 9 1 -0.07 0.48 -0.04 -0.08 0.51 -0.04 0.02 -0.16 0.01 10 1 -0.12 -0.14 0.30 -0.12 -0.14 0.30 0.05 0.05 -0.12 11 6 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.04 0.00 12 1 0.06 -0.14 -0.23 0.04 -0.09 -0.15 0.11 -0.26 -0.41 13 1 -0.10 -0.13 0.18 -0.08 -0.11 0.15 -0.19 -0.27 0.36 14 6 0.00 0.01 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 15 1 0.05 -0.06 -0.08 -0.14 0.15 0.22 0.18 -0.21 -0.31 16 1 -0.02 -0.07 0.11 0.05 0.15 -0.24 -0.08 -0.23 0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 416.21551 479.25724 752.00850 X 0.99944 -0.01622 -0.02933 Y 0.01619 0.99987 -0.00129 Z 0.02935 0.00081 0.99957 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20810 0.18073 0.11518 Rotational constants (GHZ): 4.33607 3.76570 2.39989 1 imaginary frequencies ignored. Zero-point vibrational energy 339707.0 (Joules/Mol) 81.19191 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 139.81 301.57 346.50 468.79 494.36 (Kelvin) 673.14 832.50 839.75 948.54 1111.13 1216.74 1312.08 1355.64 1360.35 1411.97 1446.33 1501.45 1509.99 1567.99 1579.91 1628.99 1673.71 1805.96 1867.86 1894.72 1912.03 1914.80 1968.00 2264.78 2409.60 2434.92 3893.50 3899.49 3902.85 3940.21 3958.71 3972.25 3980.17 3982.38 3993.97 3997.15 Zero-point correction= 0.129388 (Hartree/Particle) Thermal correction to Energy= 0.136081 Thermal correction to Enthalpy= 0.137025 Thermal correction to Gibbs Free Energy= 0.099460 Sum of electronic and zero-point Energies= 0.237541 Sum of electronic and thermal Energies= 0.244234 Sum of electronic and thermal Enthalpies= 0.245178 Sum of electronic and thermal Free Energies= 0.207613 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.392 25.219 79.061 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.509 Vibrational 83.614 19.257 13.423 Vibration 1 0.603 1.951 3.510 Vibration 2 0.642 1.826 2.047 Vibration 3 0.658 1.778 1.797 Vibration 4 0.710 1.624 1.281 Vibration 5 0.722 1.588 1.195 Vibration 6 0.825 1.321 0.744 Vibration 7 0.935 1.078 0.488 Vibration 8 0.941 1.067 0.479 Q Log10(Q) Ln(Q) Total Bot 0.178433D-45 -45.748526 -105.339873 Total V=0 0.582757D+14 13.765487 31.696206 Vib (Bot) 0.440327D-58 -58.356224 -134.370172 Vib (Bot) 1 0.211317D+01 0.324934 0.748189 Vib (Bot) 2 0.947744D+00 -0.023309 -0.053671 Vib (Bot) 3 0.813886D+00 -0.089436 -0.205935 Vib (Bot) 4 0.574919D+00 -0.240393 -0.553526 Vib (Bot) 5 0.539178D+00 -0.268268 -0.617709 Vib (Bot) 6 0.361176D+00 -0.442281 -1.018389 Vib (Bot) 7 0.263723D+00 -0.578853 -1.332858 Vib (Bot) 8 0.260127D+00 -0.584815 -1.346587 Vib (V=0) 0.143810D+02 1.157789 2.665907 Vib (V=0) 1 0.267152D+01 0.426758 0.982646 Vib (V=0) 2 0.157155D+01 0.196328 0.452062 Vib (V=0) 3 0.145520D+01 0.162923 0.375145 Vib (V=0) 4 0.126193D+01 0.101034 0.232639 Vib (V=0) 5 0.123533D+01 0.091784 0.211340 Vib (V=0) 6 0.111680D+01 0.047977 0.110472 Vib (V=0) 7 0.106529D+01 0.027467 0.063244 Vib (V=0) 8 0.106362D+01 0.026786 0.061677 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.138644D+06 5.141901 11.839665 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018893994 0.006896850 0.002404028 2 1 0.000000311 0.000011900 -0.000009358 3 1 -0.000012551 0.000014522 0.000002754 4 6 0.000008939 -0.000002983 0.000005977 5 1 -0.000005595 -0.000003135 0.000003715 6 6 0.000003871 -0.000030797 0.000011575 7 1 0.000008302 0.000001804 -0.000007471 8 6 0.019598792 -0.007081039 0.002456919 9 1 -0.000013480 -0.000012925 0.000004507 10 1 0.000042477 -0.000007195 -0.000005936 11 6 -0.018886546 -0.006928172 -0.002411885 12 1 -0.000013540 0.000009678 -0.000002299 13 1 0.000001180 -0.000002268 0.000002959 14 6 -0.019663336 0.007125298 -0.002495793 15 1 0.000010929 0.000004489 0.000031936 16 1 0.000026250 0.000003972 0.000008373 ------------------------------------------------------------------- Cartesian Forces: Max 0.019663336 RMS 0.005959568 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010475778 RMS 0.002020959 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00360 0.00574 0.00619 0.00882 0.01030 Eigenvalues --- 0.01139 0.01416 0.01737 0.01845 0.01945 Eigenvalues --- 0.02053 0.02229 0.02466 0.02528 0.02789 Eigenvalues --- 0.04019 0.04111 0.05971 0.06644 0.07726 Eigenvalues --- 0.07927 0.08595 0.08761 0.10115 0.10792 Eigenvalues --- 0.11406 0.21877 0.22470 0.23062 0.23987 Eigenvalues --- 0.26106 0.26335 0.26582 0.27221 0.27688 Eigenvalues --- 0.27763 0.37757 0.59688 0.62466 0.67850 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 54.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00062273 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04425 0.00001 0.00000 0.00005 0.00005 2.04430 R2 2.05000 0.00048 0.00000 -0.00003 -0.00003 2.04997 R3 2.56283 -0.00052 0.00000 0.00001 0.00001 2.56285 R4 4.18364 0.01048 0.00000 0.00000 0.00000 4.18364 R5 4.14942 0.00456 0.00000 -0.00071 -0.00071 4.14870 R6 2.06025 0.00000 0.00000 0.00001 0.00001 2.06025 R7 2.72241 0.00134 0.00000 0.00002 0.00002 2.72242 R8 5.15118 0.00415 0.00000 0.00149 0.00149 5.15267 R9 2.06013 -0.00001 0.00000 -0.00003 -0.00003 2.06009 R10 2.56369 -0.00065 0.00000 0.00001 0.00001 2.56369 R11 5.15105 0.00292 0.00000 -0.00165 -0.00165 5.14940 R12 2.04463 0.00001 0.00000 0.00008 0.00008 2.04471 R13 2.05045 0.00083 0.00000 -0.00002 -0.00002 2.05042 R14 4.15740 0.00933 0.00000 0.00000 0.00000 4.15740 R15 4.50921 0.00403 0.00000 0.00009 0.00010 4.50931 R16 4.14897 0.00397 0.00000 0.00157 0.00157 4.15053 R17 2.04624 0.00010 0.00000 0.00002 0.00002 2.04626 R18 2.04523 0.00020 0.00000 -0.00001 -0.00001 2.04522 R19 2.56221 -0.00134 0.00000 -0.00003 -0.00003 2.56218 R20 2.04594 0.00009 0.00000 -0.00012 -0.00012 2.04582 R21 2.04676 -0.00057 0.00000 0.00003 0.00003 2.04679 A1 1.97711 -0.00034 0.00000 -0.00017 -0.00017 1.97695 A2 2.12846 -0.00011 0.00000 0.00003 0.00003 2.12850 A3 2.14746 0.00094 0.00000 0.00012 0.00012 2.14759 A4 1.51462 0.00166 0.00000 0.00079 0.00079 1.51541 A5 2.11076 -0.00068 0.00000 0.00000 0.00000 2.11076 A6 2.11988 0.00119 0.00000 0.00003 0.00003 2.11991 A7 1.07078 0.00125 0.00000 -0.00065 -0.00065 1.07013 A8 2.04018 -0.00042 0.00000 -0.00005 -0.00005 2.04012 A9 1.74750 0.00021 0.00000 0.00017 0.00017 1.74767 A10 1.76270 -0.00077 0.00000 0.00034 0.00034 1.76305 A11 2.04032 -0.00036 0.00000 0.00003 0.00003 2.04035 A12 2.11952 0.00150 0.00000 -0.00008 -0.00008 2.11944 A13 1.77048 -0.00038 0.00000 -0.00035 -0.00035 1.77013 A14 2.11073 -0.00106 0.00000 0.00004 0.00004 2.11077 A15 1.74303 0.00037 0.00000 -0.00032 -0.00032 1.74270 A16 2.12761 0.00043 0.00000 -0.00008 -0.00008 2.12753 A17 2.14641 -0.00003 0.00000 0.00001 0.00001 2.14642 A18 1.97691 0.00006 0.00000 -0.00001 -0.00001 1.97690 A19 1.50887 0.00072 0.00000 0.00001 0.00001 1.50888 A20 1.88939 -0.00219 0.00000 0.00112 0.00112 1.89050 A21 1.50699 0.00176 0.00000 -0.00140 -0.00140 1.50559 A22 1.99264 -0.00004 0.00000 -0.00009 -0.00009 1.99254 A23 2.12843 -0.00045 0.00000 0.00006 0.00006 2.12849 A24 2.13279 0.00115 0.00000 0.00000 0.00000 2.13278 A25 1.40097 0.00159 0.00000 -0.00035 -0.00035 1.40062 A26 1.44120 0.00157 0.00000 -0.00001 -0.00001 1.44119 A27 2.13139 0.00108 0.00000 0.00020 0.00020 2.13158 A28 2.12757 -0.00044 0.00000 -0.00010 -0.00010 2.12747 A29 1.99221 -0.00005 0.00000 0.00002 0.00002 1.99223 A30 1.43581 0.00107 0.00000 0.00030 0.00030 1.43611 A31 1.39570 0.00197 0.00000 0.00052 0.00052 1.39622 A32 1.16785 0.00283 0.00000 -0.00004 -0.00004 1.16780 D1 -1.34878 -0.00072 0.00000 -0.00017 -0.00017 -1.34895 D2 2.05004 -0.00270 0.00000 -0.00014 -0.00014 2.04990 D3 0.01452 -0.00094 0.00000 0.00019 0.00019 0.01472 D4 2.98250 -0.00034 0.00000 0.00001 0.00001 2.98251 D5 1.49126 0.00057 0.00000 0.00000 0.00000 1.49126 D6 2.87710 0.00119 0.00000 0.00013 0.00013 2.87723 D7 -0.43811 0.00179 0.00000 -0.00005 -0.00005 -0.43817 D8 -1.92935 0.00270 0.00000 -0.00006 -0.00006 -1.92941 D9 -0.92261 -0.00029 0.00000 0.00104 0.00104 -0.92157 D10 -2.97434 -0.00064 0.00000 0.00017 0.00017 -2.97417 D11 -0.00128 -0.00023 0.00000 0.00009 0.00009 -0.00119 D12 -1.10016 -0.00056 0.00000 -0.00041 -0.00041 -1.10057 D13 0.00034 -0.00009 0.00000 -0.00001 -0.00001 0.00034 D14 2.97340 0.00032 0.00000 -0.00008 -0.00008 2.97332 D15 1.87452 -0.00002 0.00000 -0.00059 -0.00059 1.87394 D16 -1.87445 0.00027 0.00000 -0.00039 -0.00039 -1.87484 D17 1.09861 0.00068 0.00000 -0.00047 -0.00047 1.09814 D18 -0.00027 0.00035 0.00000 -0.00097 -0.00097 -0.00124 D19 1.06250 0.00117 0.00000 0.00089 0.00089 1.06339 D20 -3.12913 0.00015 0.00000 0.00086 0.00086 -3.12827 D21 -1.03153 -0.00048 0.00000 0.00097 0.00097 -1.03056 D22 -2.98634 0.00027 0.00000 0.00049 0.00049 -2.98585 D23 0.44371 -0.00173 0.00000 0.00085 0.00085 0.44456 D24 -0.02004 0.00078 0.00000 0.00041 0.00041 -0.01962 D25 -2.87317 -0.00122 0.00000 0.00077 0.00077 -2.87240 D26 1.03344 -0.00012 0.00000 0.00099 0.00099 1.03443 D27 3.13220 -0.00050 0.00000 0.00080 0.00080 3.13299 D28 -2.06277 0.00235 0.00000 -0.00055 -0.00055 -2.06332 D29 1.34483 0.00045 0.00000 -0.00021 -0.00021 1.34462 D30 -0.29692 0.00060 0.00000 -0.00073 -0.00073 -0.29765 D31 -2.21141 -0.00029 0.00000 0.00107 0.00107 -2.21034 D32 -0.23311 -0.00015 0.00000 0.00114 0.00115 -0.23196 D33 0.92060 0.00042 0.00000 0.00082 0.00082 0.92142 D34 -1.94969 0.00250 0.00000 -0.00050 -0.00050 -1.95019 D35 1.44461 -0.00044 0.00000 -0.00036 -0.00036 1.44425 D36 1.86021 -0.00280 0.00000 -0.00034 -0.00034 1.85987 D37 -1.53479 -0.00012 0.00000 -0.00047 -0.00047 -1.53526 D38 2.86295 0.00251 0.00000 -0.00045 -0.00045 2.86250 D39 0.00637 -0.00009 0.00000 -0.00100 -0.00100 0.00537 D40 -0.00570 -0.00047 0.00000 -0.00029 -0.00029 -0.00598 D41 -2.86228 -0.00307 0.00000 -0.00083 -0.00083 -2.86311 D42 1.53574 0.00091 0.00000 -0.00048 -0.00048 1.53526 D43 -1.87052 0.00325 0.00000 0.00000 0.00000 -1.87052 D44 -1.44806 0.00043 0.00000 -0.00026 -0.00026 -1.44832 D45 -1.93848 0.00092 0.00000 -0.00015 -0.00015 -1.93863 D46 1.95755 -0.00215 0.00000 -0.00079 -0.00079 1.95676 D47 1.46713 -0.00167 0.00000 -0.00068 -0.00068 1.46644 Item Value Threshold Converged? 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298,-0.00000598,0.00000559,0.00000314,-0.00000372,-0.00000387,0.000030 80,-0.00001158,-0.00000830,-0.00000180,0.00000747,-0.01959879,0.007081 04,-0.00245692,0.00001348,0.00001293,-0.00000451,-0.00004248,0.0000071 9,0.00000594,0.01888655,0.00692817,0.00241189,0.00001354,-0.00000968,0 .00000230,-0.00000118,0.00000227,-0.00000296,0.01966334,-0.00712530,0. 00249579,-0.00001093,-0.00000449,-0.00003194,-0.00002625,-0.00000397,- 0.00000837|||@ ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 21 12:25:56 2017.