Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4812. 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 28-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Boat\JS_REACT_ANIT_QST3_O PT.chk Default route: MaxDisk=10GB ------------------------------------- # opt=qst3 hf/3-21g geom=connectivity ------------------------------------- 1/5=1,18=20,27=203,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=203/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=203/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- JS_anti_react_qst2_FREQ ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.99807 0.22515 0.13518 C 1.88112 -0.44553 -0.14922 C 0.5594 0.17858 -0.50435 C -0.5594 -0.17858 0.50435 C -1.88112 0.44553 0.14922 C -2.99807 -0.22515 -0.13518 H -0.6682 -1.26958 0.56283 H -0.2436 0.16068 1.50163 H 0.6682 1.26958 -0.56283 H 0.2436 -0.16068 -1.50163 H 1.89649 -1.5368 -0.11672 H -1.89649 1.5368 0.11672 H -3.9234 0.28381 -0.39201 H -3.03127 -1.31301 -0.11767 H 3.9234 -0.28381 0.39201 H 3.03127 1.31301 0.11767 ------------ JS_boat_qst3 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.0013 0.38941 -0.6828 C 2.32302 -0.2347 -0.32767 C 3.43997 0.43598 -0.04328 C -2.55617 -0.01431 -0.31363 C -1.43922 0.65636 -0.02924 C -0.1175 0.03225 0.3259 H -2.58937 -1.10217 -0.29613 H -3.4815 0.49465 -0.57046 H 3.47317 1.52384 -0.06078 H 4.3653 -0.07298 0.21356 H 2.33839 -1.32597 -0.29517 H -1.45459 1.74764 -0.06173 H 0.1983 0.37151 1.32318 H -0.2263 -1.05874 0.38437 H 0.6855 0.05016 -1.68008 H 1.1101 1.48041 -0.74128 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.36232 0.4529 0. C -0.68228 -0.7532 -0.59282 C -0.363 -1.95985 -0.00071 C 1.77686 -1.96002 0.0001 C 2.09703 -0.75406 -0.5927 C 1.77731 0.45254 -0.00059 H 1.80235 -2.03369 1.07153 H 1.98334 -2.87796 -0.51765 H -0.38952 -2.03481 1.07061 H -0.56924 -2.87712 -0.51977 H -0.85884 -0.75272 -1.65463 H 2.27491 -0.75442 -1.65427 H 1.98391 1.36996 -0.51923 H 1.80358 0.52715 1.07075 H -0.56847 1.37067 -0.51821 H -0.38862 0.52689 1.07136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.1396 6.0191 1.5481 estimate D2E/DX2 ! ! R3 R(1,15) 1.0739 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,16) 1.0742 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.3815 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,11) 1.0764 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.1399 1.5481 6.0191 estimate D2E/DX2 ! ! R8 R(3,9) 1.0743 1.098 1.0885 estimate D2E/DX2 ! ! R9 R(3,10) 1.0739 1.0997 1.0868 estimate D2E/DX2 ! ! R10 R(4,5) 1.3814 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,7) 1.0743 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,8) 1.0739 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.3815 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,12) 1.0764 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,13) 1.0739 1.0868 1.0997 estimate D2E/DX2 ! ! R16 R(6,14) 1.0743 1.0885 1.098 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.3761 28.1631 112.672 estimate D2E/DX2 ! ! A2 A(2,1,15) 119.6415 121.8701 109.7814 estimate D2E/DX2 ! ! A3 A(2,1,16) 118.8448 121.6516 109.7419 estimate D2E/DX2 ! ! A4 A(6,1,15) 101.0675 145.459 108.1899 estimate D2E/DX2 ! ! A5 A(6,1,16) 91.4195 95.9939 109.6058 estimate D2E/DX2 ! ! A6 A(15,1,16) 114.6878 116.4777 106.6601 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.6749 125.2867 125.2867 estimate D2E/DX2 ! ! A8 A(1,2,11) 117.4464 118.9816 115.7271 estimate D2E/DX2 ! ! A9 A(3,2,11) 117.4574 115.7271 118.9816 estimate D2E/DX2 ! ! A10 A(2,3,4) 103.3762 112.672 28.1631 estimate D2E/DX2 ! ! A11 A(2,3,9) 118.86 109.7419 121.6516 estimate D2E/DX2 ! ! A12 A(2,3,10) 119.6355 109.7814 121.8701 estimate D2E/DX2 ! ! A13 A(4,3,9) 91.3925 109.6058 95.9939 estimate D2E/DX2 ! ! A14 A(4,3,10) 101.0783 108.1899 145.459 estimate D2E/DX2 ! ! A15 A(9,3,10) 114.6868 106.6601 116.4777 estimate D2E/DX2 ! ! A16 A(3,4,5) 103.3877 112.672 28.1631 estimate D2E/DX2 ! ! A17 A(3,4,7) 91.3817 109.6058 95.9939 estimate D2E/DX2 ! ! A18 A(3,4,8) 101.0789 108.1899 145.459 estimate D2E/DX2 ! ! A19 A(5,4,7) 118.8397 109.7419 121.6516 estimate D2E/DX2 ! ! A20 A(5,4,8) 119.653 109.7814 121.8701 estimate D2E/DX2 ! ! A21 A(7,4,8) 114.6874 106.6601 116.4777 estimate D2E/DX2 ! ! A22 A(4,5,6) 121.6611 125.2867 125.2867 estimate D2E/DX2 ! ! A23 A(4,5,12) 117.4668 115.7271 118.9816 estimate D2E/DX2 ! ! A24 A(6,5,12) 117.4663 118.9816 115.7271 estimate D2E/DX2 ! ! A25 A(1,6,5) 103.3964 28.1631 112.672 estimate D2E/DX2 ! ! A26 A(1,6,13) 101.0907 145.459 108.1899 estimate D2E/DX2 ! ! A27 A(1,6,14) 91.385 95.9939 109.6058 estimate D2E/DX2 ! ! A28 A(5,6,13) 119.6425 121.8701 109.7814 estimate D2E/DX2 ! ! A29 A(5,6,14) 118.8435 121.6516 109.7419 estimate D2E/DX2 ! ! A30 A(13,6,14) 114.6821 116.4777 106.6601 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 64.7929 26.2177 -118.5282 estimate D2E/DX2 ! ! D2 D(6,1,2,11) -93.7938 -152.9621 60.6754 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 176.037 179.564 120.8236 estimate D2E/DX2 ! ! D4 D(15,1,2,11) 17.4503 0.3842 -59.9729 estimate D2E/DX2 ! ! D5 D(16,1,2,3) -34.4164 -0.714 3.9021 estimate D2E/DX2 ! ! D6 D(16,1,2,11) 166.9969 -179.8938 -176.8944 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.0416 180.0 -180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,13) 124.3456 -137.7855 58.4441 estimate D2E/DX2 ! ! D9 D(2,1,6,14) -120.1618 22.81 -57.4933 estimate D2E/DX2 ! ! D10 D(15,1,6,5) -124.4099 137.7855 -58.4441 estimate D2E/DX2 ! ! D11 D(15,1,6,13) -0.0227 180.0 180.0 estimate D2E/DX2 ! ! D12 D(15,1,6,14) 115.4699 -19.4045 64.0626 estimate D2E/DX2 ! ! D13 D(16,1,6,5) 120.0866 -22.81 57.4933 estimate D2E/DX2 ! ! D14 D(16,1,6,13) -115.5262 19.4045 -64.0626 estimate D2E/DX2 ! ! D15 D(16,1,6,14) -0.0336 180.0 -180.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -64.75 -118.5282 26.2177 estimate D2E/DX2 ! ! D17 D(1,2,3,9) 34.4322 3.9021 -0.714 estimate D2E/DX2 ! ! D18 D(1,2,3,10) -176.0048 120.8236 179.564 estimate D2E/DX2 ! ! D19 D(11,2,3,4) 93.8344 60.6754 -152.9621 estimate D2E/DX2 ! ! D20 D(11,2,3,9) -166.9834 -176.8944 -179.8938 estimate D2E/DX2 ! ! D21 D(11,2,3,10) -17.4203 -59.9729 0.3842 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -0.0473 180.0 180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,7) 120.0666 -57.4933 22.81 estimate D2E/DX2 ! ! D24 D(2,3,4,8) -124.4376 58.4441 -137.7855 estimate D2E/DX2 ! ! D25 D(9,3,4,5) -120.1834 57.4933 -22.81 estimate D2E/DX2 ! ! D26 D(9,3,4,7) -0.0696 180.0 180.0 estimate D2E/DX2 ! ! D27 D(9,3,4,8) 115.4263 -64.0626 19.4045 estimate D2E/DX2 ! ! D28 D(10,3,4,5) 124.319 -58.4441 137.7855 estimate D2E/DX2 ! ! D29 D(10,3,4,7) -115.5672 64.0626 -19.4045 estimate D2E/DX2 ! ! D30 D(10,3,4,8) -0.0713 180.0 180.0 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 64.7769 118.5282 -26.2177 estimate D2E/DX2 ! ! D32 D(3,4,5,12) -93.859 -60.6754 152.9621 estimate D2E/DX2 ! ! D33 D(7,4,5,6) -34.3926 -3.9021 0.714 estimate D2E/DX2 ! ! D34 D(7,4,5,12) 166.9714 176.8944 179.8938 estimate D2E/DX2 ! ! D35 D(8,4,5,6) 176.0488 -120.8236 -179.564 estimate D2E/DX2 ! ! D36 D(8,4,5,12) 17.4128 59.9729 -0.3842 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -64.7384 -26.2177 118.5282 estimate D2E/DX2 ! ! D38 D(4,5,6,13) -176.026 -179.564 -120.8236 estimate D2E/DX2 ! ! D39 D(4,5,6,14) 34.4415 0.714 -3.9021 estimate D2E/DX2 ! ! D40 D(12,5,6,1) 93.8977 152.9621 -60.6754 estimate D2E/DX2 ! ! D41 D(12,5,6,13) -17.3899 -0.3842 59.9729 estimate D2E/DX2 ! ! D42 D(12,5,6,14) -166.9225 179.8938 176.8944 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362319 0.452899 0.000000 2 6 0 -0.682282 -0.753195 -0.592823 3 6 0 -0.363001 -1.959847 -0.000707 4 6 0 1.776857 -1.960021 0.000102 5 6 0 2.097028 -0.754058 -0.592695 6 6 0 1.777310 0.452536 -0.000590 7 1 0 1.802350 -2.033686 1.071530 8 1 0 1.983344 -2.877960 -0.517653 9 1 0 -0.389518 -2.034809 1.070609 10 1 0 -0.569237 -2.877117 -0.519766 11 1 0 -0.858840 -0.752723 -1.654633 12 1 0 2.274909 -0.754422 -1.654266 13 1 0 1.983907 1.369958 -0.519230 14 1 0 1.803583 0.527151 1.070747 15 1 0 -0.568466 1.370674 -0.518207 16 1 0 -0.388623 0.526892 1.071361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381477 0.000000 3 C 2.412746 1.381503 0.000000 4 C 3.224633 2.802740 2.139858 0.000000 5 C 2.802931 2.779310 2.802877 1.381399 0.000000 6 C 2.139629 2.802520 3.224984 2.412557 1.381549 7 H 3.466565 3.253171 2.417414 1.074260 2.119889 8 H 4.106668 3.409668 2.572061 1.073927 2.128266 9 H 2.708438 2.120201 1.074263 2.417594 3.254199 10 H 3.376682 2.128183 1.073937 2.572058 3.409057 11 H 2.106625 1.076389 2.106769 3.338056 3.140839 12 H 3.339041 3.141917 3.338544 2.106765 1.076371 13 H 2.572037 3.409070 4.106634 3.376586 2.128294 14 H 2.417260 3.253656 3.468034 2.707955 2.120058 15 H 1.073939 2.128225 3.376743 4.106423 3.409530 16 H 1.074235 2.119992 2.708110 3.467223 3.253979 6 7 8 9 10 6 C 0.000000 7 H 2.707650 0.000000 8 H 3.376686 1.808607 0.000000 9 H 3.468356 2.191868 2.977239 0.000000 10 H 4.106387 2.977923 2.552582 1.808611 0.000000 11 H 3.337333 4.019299 3.726576 3.048106 2.425870 12 H 2.106893 3.047916 2.426172 4.020386 3.725868 13 H 1.073933 3.761419 4.247918 4.444454 4.955420 14 H 1.074254 2.560837 3.761663 3.372437 4.443990 15 H 2.571686 4.442713 4.956070 3.762137 4.247791 16 H 2.417824 3.370003 4.443446 2.561701 3.761859 11 12 13 14 15 11 H 0.000000 12 H 3.133749 0.000000 13 H 3.725067 2.426104 0.000000 14 H 4.019237 3.047995 1.808554 0.000000 15 H 2.425819 3.727123 2.552373 2.977066 0.000000 16 H 3.047878 4.020598 2.978194 2.192206 1.808601 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 -1.069602 1.206510 0.178691 2 6 0 -1.389564 0.000416 -0.414132 3 6 0 -1.070282 -1.206236 0.177984 4 6 0 1.069576 -1.206408 0.178793 5 6 0 1.389746 -0.000445 -0.414004 6 6 0 1.070027 1.206149 0.178101 7 1 0 1.095069 -1.280073 1.250221 8 1 0 1.276064 -2.124347 -0.338962 9 1 0 -1.096799 -1.281198 1.249300 10 1 0 -1.276517 -2.123506 -0.341075 11 1 0 -1.566122 0.000888 -1.475942 12 1 0 1.567627 -0.000809 -1.475575 13 1 0 1.276623 2.123571 -0.340539 14 1 0 1.096300 1.280764 1.249438 15 1 0 -1.275750 2.124285 -0.339516 16 1 0 -1.095906 1.280503 1.250052 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351259 3.7592584 2.3805582 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8390769777 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602802374 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0017 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09240 -1.03908 -0.94468 -0.87850 Alpha occ. eigenvalues -- -0.77586 -0.72506 -0.66474 -0.62739 -0.61202 Alpha occ. eigenvalues -- -0.56344 -0.54063 -0.52290 -0.50441 -0.48524 Alpha occ. eigenvalues -- -0.47663 -0.31352 -0.29210 Alpha virt. eigenvalues -- 0.14559 0.17074 0.26440 0.28737 0.30578 Alpha virt. eigenvalues -- 0.31838 0.34070 0.35700 0.37635 0.38688 Alpha virt. eigenvalues -- 0.38925 0.42538 0.43025 0.48103 0.53550 Alpha virt. eigenvalues -- 0.59315 0.63302 0.84107 0.87176 0.96819 Alpha virt. eigenvalues -- 0.96902 0.98629 1.00493 1.01013 1.07035 Alpha virt. eigenvalues -- 1.08308 1.09472 1.12987 1.16179 1.18653 Alpha virt. eigenvalues -- 1.25690 1.25783 1.31740 1.32588 1.32650 Alpha virt. eigenvalues -- 1.36832 1.37295 1.37362 1.40835 1.41341 Alpha virt. eigenvalues -- 1.43859 1.46674 1.47396 1.61234 1.78607 Alpha virt. eigenvalues -- 1.84849 1.86672 1.97391 2.11082 2.63469 Alpha virt. eigenvalues -- 2.69608 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342287 0.439133 -0.105829 -0.020010 -0.033015 0.081231 2 C 0.439133 5.282018 0.439328 -0.033015 -0.086101 -0.033041 3 C -0.105829 0.439328 5.342267 0.081031 -0.033007 -0.020013 4 C -0.020010 -0.033015 0.081031 5.342216 0.439290 -0.105883 5 C -0.033015 -0.086101 -0.033007 0.439290 5.282132 0.439175 6 C 0.081231 -0.033041 -0.020013 -0.105883 0.439175 5.342240 7 H 0.000334 -0.000078 -0.016306 0.395217 -0.054340 0.000910 8 H 0.000120 0.000417 -0.009491 0.392462 -0.044205 0.003247 9 H 0.000907 -0.054283 0.395186 -0.016286 -0.000072 0.000332 10 H 0.003248 -0.044227 0.392457 -0.009487 0.000416 0.000120 11 H -0.043483 0.407753 -0.043453 0.000475 -0.000291 0.000475 12 H 0.000475 -0.000296 0.000472 -0.043439 0.407746 -0.043425 13 H -0.009495 0.000418 0.000120 0.003248 -0.044211 0.392453 14 H -0.016307 -0.000077 0.000333 0.000909 -0.054309 0.395196 15 H 0.392457 -0.044215 0.003247 0.000120 0.000416 -0.009510 16 H 0.395188 -0.054316 0.000908 0.000333 -0.000071 -0.016288 7 8 9 10 11 12 1 C 0.000334 0.000120 0.000907 0.003248 -0.043483 0.000475 2 C -0.000078 0.000417 -0.054283 -0.044227 0.407753 -0.000296 3 C -0.016306 -0.009491 0.395186 0.392457 -0.043453 0.000472 4 C 0.395217 0.392462 -0.016286 -0.009487 0.000475 -0.043439 5 C -0.054340 -0.044205 -0.000072 0.000416 -0.000291 0.407746 6 C 0.000910 0.003247 0.000332 0.000120 0.000475 -0.043425 7 H 0.477456 -0.023480 -0.001578 0.000227 -0.000006 0.002373 8 H -0.023480 0.468295 0.000226 -0.000082 -0.000007 -0.002365 9 H -0.001578 0.000226 0.477409 -0.023485 0.002372 -0.000006 10 H 0.000227 -0.000082 -0.023485 0.468331 -0.002369 -0.000007 11 H -0.000006 -0.000007 0.002372 -0.002369 0.469751 0.000041 12 H 0.002373 -0.002365 -0.000006 -0.000007 0.000041 0.469667 13 H -0.000029 -0.000059 -0.000004 -0.000001 -0.000007 -0.002366 14 H 0.001746 -0.000029 -0.000069 -0.000004 -0.000006 0.002372 15 H -0.000004 -0.000001 -0.000029 -0.000059 -0.002368 -0.000007 16 H -0.000069 -0.000004 0.001745 -0.000029 0.002375 -0.000006 13 14 15 16 1 C -0.009495 -0.016307 0.392457 0.395188 2 C 0.000418 -0.000077 -0.044215 -0.054316 3 C 0.000120 0.000333 0.003247 0.000908 4 C 0.003248 0.000909 0.000120 0.000333 5 C -0.044211 -0.054309 0.000416 -0.000071 6 C 0.392453 0.395196 -0.009510 -0.016288 7 H -0.000029 0.001746 -0.000004 -0.000069 8 H -0.000059 -0.000029 -0.000001 -0.000004 9 H -0.000004 -0.000069 -0.000029 0.001745 10 H -0.000001 -0.000004 -0.000059 -0.000029 11 H -0.000007 -0.000006 -0.002368 0.002375 12 H -0.002366 0.002372 -0.000007 -0.000006 13 H 0.468342 -0.023486 -0.000082 0.000227 14 H -0.023486 0.477429 0.000226 -0.001577 15 H -0.000082 0.000226 0.468316 -0.023480 16 H 0.000227 -0.001577 -0.023480 0.477450 Mulliken charges: 1 1 C -0.427241 2 C -0.219418 3 C -0.427249 4 C -0.427180 5 C -0.219552 6 C -0.427218 7 H 0.217626 8 H 0.214956 9 H 0.217635 10 H 0.214950 11 H 0.208747 12 H 0.208770 13 H 0.214931 14 H 0.217655 15 H 0.214972 16 H 0.217615 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005345 2 C -0.010671 3 C 0.005336 4 C 0.005402 5 C -0.010781 6 C 0.005369 Electronic spatial extent (au): = 587.7414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0000 Z= 0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8240 YY= -35.7158 ZZ= -36.1429 XY= 0.0009 XZ= -0.0030 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9298 YY= 3.1784 ZZ= 2.7514 XY= 0.0009 XZ= -0.0030 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0075 YYY= -0.0019 ZZZ= 1.4120 XYY= 0.0008 XXY= 0.0014 XXZ= -2.2477 XZZ= 0.0002 YZZ= -0.0001 YYZ= -1.4205 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1110 YYYY= -307.7386 ZZZZ= -89.1503 XXXY= 0.0063 XXXZ= -0.0226 YYYX= -0.0056 YYYZ= -0.0008 ZZZX= -0.0067 ZZZY= -0.0012 XXYY= -116.4539 XXZZ= -75.9905 YYZZ= -68.2356 XXYZ= 0.0010 YYXZ= -0.0023 ZZXY= 0.0052 N-N= 2.288390769777D+02 E-N=-9.960237371995D+02 KE= 2.312135051150D+02 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 0.000020534 0.000003931 -0.000038200 2 6 -0.000002977 -0.000064412 0.000062956 3 6 -0.000061523 0.000061515 -0.000067783 4 6 0.000048192 -0.000001020 0.000005018 5 6 0.000049599 0.000037448 0.000069234 6 6 -0.000012313 -0.000027166 -0.000019267 7 1 0.000010078 -0.000014488 -0.000010359 8 1 -0.000010562 0.000001011 -0.000013906 9 1 -0.000011989 0.000011260 -0.000017197 10 1 0.000005900 -0.000002580 0.000002166 11 1 -0.000016727 -0.000017570 0.000021357 12 1 -0.000021999 0.000002246 0.000007505 13 1 -0.000003790 -0.000000945 -0.000009325 14 1 0.000009242 0.000002537 -0.000003920 15 1 0.000002360 -0.000003822 -0.000000042 16 1 -0.000004026 0.000012055 0.000011762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069234 RMS 0.000028101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089949 RMS 0.000016410 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00706 0.01524 0.02418 0.02455 0.03767 Eigenvalues --- 0.04413 0.04643 0.05553 0.05889 0.06398 Eigenvalues --- 0.06540 0.06679 0.06729 0.06904 0.07417 Eigenvalues --- 0.07818 0.07983 0.08216 0.08283 0.08318 Eigenvalues --- 0.08817 0.09766 0.11741 0.14969 0.15005 Eigenvalues --- 0.15962 0.19306 0.22142 0.36434 0.36436 Eigenvalues --- 0.36697 0.36697 0.36698 0.36700 0.36736 Eigenvalues --- 0.36737 0.36737 0.36738 0.43675 0.46381 Eigenvalues --- 0.48311 0.488321000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D15 D26 D12 D13 1 0.22197 0.22111 0.22110 0.22067 0.21665 D10 D24 D23 D14 D30 1 0.21622 0.21580 0.21493 0.21386 0.21343 QST in optimization variable space. Eigenvectors 1 and 16 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.01139 0.01139 0.00004 0.07818 2 R2 -0.54884 -0.54884 0.00001 0.01524 3 R3 0.00223 0.00223 0.00000 0.02418 4 R4 0.00179 0.00179 0.00001 0.02455 5 R5 -0.00915 -0.00915 -0.00003 0.03767 6 R6 0.00048 0.00048 0.00000 0.04413 7 R7 0.65118 0.65118 0.00000 0.04643 8 R8 -0.00060 -0.00060 0.00000 0.05553 9 R9 -0.00102 -0.00102 0.00000 0.05889 10 R10 -0.01502 -0.01502 0.00000 0.06398 11 R11 -0.00060 -0.00060 0.00001 0.06540 12 R12 -0.00102 -0.00102 0.00000 0.06679 13 R13 0.01742 0.01742 0.00002 0.06729 14 R14 0.00048 0.00048 0.00000 0.06904 15 R15 0.00223 0.00223 0.00001 0.07417 16 R16 0.00178 0.00178 0.00001 0.00706 17 A1 0.09006 0.09006 0.00000 0.07983 18 A2 -0.07868 -0.07868 0.00000 0.08216 19 A3 0.03254 0.03254 0.00000 0.08283 20 A4 -0.13597 -0.13597 0.00000 0.08318 21 A5 0.02971 0.02971 -0.00001 0.08817 22 A6 0.05876 0.05876 -0.00001 0.09766 23 A7 0.00860 0.00860 -0.00001 0.11741 24 A8 0.02035 0.02035 0.00000 0.14969 25 A9 -0.02502 -0.02502 0.00001 0.15005 26 A10 -0.13548 -0.13548 -0.00001 0.15962 27 A11 0.05376 0.05376 0.00000 0.19306 28 A12 -0.05038 -0.05038 0.00003 0.22142 29 A13 0.01560 0.01560 -0.00001 0.36434 30 A14 0.05773 0.05773 -0.00001 0.36436 31 A15 0.03596 0.03596 -0.00001 0.36697 32 A16 -0.14383 -0.14383 0.00000 0.36697 33 A17 0.02445 0.02445 0.00000 0.36698 34 A18 0.05490 0.05490 0.00001 0.36700 35 A19 0.04932 0.04932 0.00000 0.36736 36 A20 -0.04387 -0.04387 0.00000 0.36737 37 A21 0.03511 0.03511 0.00000 0.36737 38 A22 0.00853 0.00853 0.00000 0.36738 39 A23 -0.02799 -0.02799 0.00001 0.43675 40 A24 0.02338 0.02338 -0.00003 0.46381 41 A25 0.09830 0.09830 0.00002 0.48311 42 A26 -0.13309 -0.13309 -0.00003 0.48832 43 A27 0.02092 0.02092 0.000001000.00000 44 A28 -0.08507 -0.08507 0.000001000.00000 45 A29 0.03693 0.03693 0.000001000.00000 46 A30 0.05957 0.05957 0.000001000.00000 47 D1 0.10639 0.10639 0.000001000.00000 48 D2 0.09980 0.09980 0.000001000.00000 49 D3 -0.03710 -0.03710 0.000001000.00000 50 D4 -0.04369 -0.04369 0.000001000.00000 51 D5 0.00662 0.00662 0.000001000.00000 52 D6 0.00002 0.00002 0.000001000.00000 53 D7 -0.01351 -0.01351 0.000001000.00000 54 D8 -0.12425 -0.12425 0.000001000.00000 55 D9 -0.07435 -0.07435 0.000001000.00000 56 D10 0.09463 0.09463 0.000001000.00000 57 D11 -0.01611 -0.01611 0.000001000.00000 58 D12 0.03380 0.03380 0.000001000.00000 59 D13 0.04397 0.04397 0.000001000.00000 60 D14 -0.06677 -0.06677 0.000001000.00000 61 D15 -0.01686 -0.01686 0.000001000.00000 62 D16 0.02074 0.02074 0.000001000.00000 63 D17 -0.02382 -0.02382 0.000001000.00000 64 D18 0.06809 0.06809 0.000001000.00000 65 D19 0.03658 0.03658 0.000001000.00000 66 D20 -0.00799 -0.00799 0.000001000.00000 67 D21 0.08393 0.08393 0.000001000.00000 68 D22 -0.01345 -0.01345 0.000001000.00000 69 D23 0.02111 0.02111 0.000001000.00000 70 D24 0.06932 0.06932 0.000001000.00000 71 D25 -0.05142 -0.05142 0.000001000.00000 72 D26 -0.01686 -0.01686 0.000001000.00000 73 D27 0.03134 0.03134 0.000001000.00000 74 D28 -0.09882 -0.09882 0.000001000.00000 75 D29 -0.06427 -0.06427 0.000001000.00000 76 D30 -0.01606 -0.01606 0.000001000.00000 77 D31 -0.01162 -0.01162 0.000001000.00000 78 D32 -0.02805 -0.02805 0.000001000.00000 79 D33 0.02880 0.02880 0.000001000.00000 80 D34 0.01237 0.01237 0.000001000.00000 81 D35 -0.06536 -0.06536 0.000001000.00000 82 D36 -0.08179 -0.08179 0.000001000.00000 83 D37 -0.09735 -0.09735 0.000001000.00000 84 D38 0.03988 0.03988 0.000001000.00000 85 D39 -0.00167 -0.00167 0.000001000.00000 86 D40 -0.09136 -0.09136 0.000001000.00000 87 D41 0.04587 0.04587 0.000001000.00000 88 D42 0.00431 0.00431 0.000001000.00000 RFO step: Lambda0=7.817918644D-02 Lambda=-5.43969759D-08. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.000 Iteration 1 RMS(Cart)= 0.04600784 RMS(Int)= 0.00127591 Iteration 2 RMS(Cart)= 0.00189370 RMS(Int)= 0.00019480 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00019480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61061 0.00001 0.00000 -0.00367 -0.00372 2.60689 R2 4.04331 0.00001 0.00000 0.17687 0.17674 4.22005 R3 2.02945 0.00000 0.00000 -0.00072 -0.00072 2.02873 R4 2.03001 0.00001 0.00000 -0.00058 -0.00058 2.02944 R5 2.61066 -0.00009 0.00000 0.00295 0.00296 2.61362 R6 2.03408 -0.00002 0.00000 -0.00016 -0.00016 2.03393 R7 4.04375 0.00006 0.00000 -0.20986 -0.20972 3.83402 R8 2.03006 -0.00002 0.00000 0.00019 0.00019 2.03026 R9 2.02945 0.00000 0.00000 0.00033 0.00033 2.02978 R10 2.61047 0.00000 0.00000 0.00484 0.00490 2.61537 R11 2.03006 -0.00001 0.00000 0.00019 0.00019 2.03025 R12 2.02943 0.00000 0.00000 0.00033 0.00033 2.02976 R13 2.61075 -0.00004 0.00000 -0.00561 -0.00562 2.60513 R14 2.03405 -0.00001 0.00000 -0.00016 -0.00016 2.03389 R15 2.02944 0.00000 0.00000 -0.00072 -0.00072 2.02872 R16 2.03004 0.00000 0.00000 -0.00058 -0.00058 2.02947 A1 1.80425 0.00001 0.00000 -0.02902 -0.02908 1.77517 A2 2.08814 0.00000 0.00000 0.02536 0.02549 2.11363 A3 2.07423 0.00000 0.00000 -0.01049 -0.01083 2.06340 A4 1.76396 0.00000 0.00000 0.04382 0.04387 1.80783 A5 1.59557 -0.00001 0.00000 -0.00957 -0.01004 1.58553 A6 2.00168 0.00000 0.00000 -0.01894 -0.01879 1.98289 A7 2.12363 0.00003 0.00000 -0.00277 -0.00262 2.12101 A8 2.04983 0.00000 0.00000 -0.00656 -0.00657 2.04326 A9 2.05002 -0.00003 0.00000 0.00806 0.00793 2.05795 A10 1.80426 0.00001 0.00000 0.04366 0.04370 1.84795 A11 2.07450 0.00000 0.00000 -0.01732 -0.01738 2.05712 A12 2.08803 0.00000 0.00000 0.01624 0.01613 2.10416 A13 1.59510 -0.00001 0.00000 -0.00503 -0.00471 1.59039 A14 1.76415 0.00001 0.00000 -0.01860 -0.01927 1.74488 A15 2.00166 0.00000 0.00000 -0.01159 -0.01174 1.98992 A16 1.80446 -0.00002 0.00000 0.04635 0.04645 1.85091 A17 1.59491 0.00001 0.00000 -0.00788 -0.00759 1.58732 A18 1.76416 0.00000 0.00000 -0.01769 -0.01842 1.74574 A19 2.07414 0.00000 0.00000 -0.01589 -0.01596 2.05818 A20 2.08834 0.00000 0.00000 0.01414 0.01402 2.10236 A21 2.00167 0.00000 0.00000 -0.01132 -0.01150 1.99018 A22 2.12339 0.00004 0.00000 -0.00275 -0.00268 2.12070 A23 2.05018 -0.00002 0.00000 0.00902 0.00893 2.05912 A24 2.05017 -0.00002 0.00000 -0.00754 -0.00750 2.04268 A25 1.80461 0.00000 0.00000 -0.03168 -0.03165 1.77296 A26 1.76437 0.00000 0.00000 0.04289 0.04292 1.80729 A27 1.59497 0.00000 0.00000 -0.00674 -0.00726 1.58771 A28 2.08816 -0.00001 0.00000 0.02741 0.02764 2.11580 A29 2.07421 0.00000 0.00000 -0.01190 -0.01228 2.06193 A30 2.00158 0.00000 0.00000 -0.01920 -0.01909 1.98249 D1 1.13085 -0.00001 0.00000 -0.03429 -0.03435 1.09650 D2 -1.63701 0.00000 0.00000 -0.03216 -0.03226 -1.66927 D3 3.07243 -0.00001 0.00000 0.01196 0.01198 3.08440 D4 0.30456 0.00000 0.00000 0.01408 0.01407 0.31864 D5 -0.60068 -0.00001 0.00000 -0.00213 -0.00231 -0.60299 D6 2.91465 0.00000 0.00000 -0.00001 -0.00021 2.91443 D7 -0.00073 0.00000 0.00000 0.00436 0.00431 0.00359 D8 2.17024 0.00000 0.00000 0.04004 0.03985 2.21009 D9 -2.09722 0.00000 0.00000 0.02396 0.02369 -2.07353 D10 -2.17136 0.00000 0.00000 -0.03050 -0.03037 -2.20173 D11 -0.00040 0.00000 0.00000 0.00519 0.00516 0.00476 D12 2.01533 0.00000 0.00000 -0.01089 -0.01100 2.00433 D13 2.09591 0.00001 0.00000 -0.01417 -0.01392 2.08199 D14 -2.01631 0.00000 0.00000 0.02152 0.02162 -1.99470 D15 -0.00059 0.00000 0.00000 0.00543 0.00545 0.00487 D16 -1.13010 0.00002 0.00000 -0.00668 -0.00655 -1.13666 D17 0.60095 0.00002 0.00000 0.00768 0.00750 0.60845 D18 -3.07186 0.00001 0.00000 -0.02194 -0.02224 -3.09411 D19 1.63772 0.00002 0.00000 -0.01179 -0.01164 1.62608 D20 -2.91441 0.00001 0.00000 0.00257 0.00242 -2.91199 D21 -0.30404 0.00001 0.00000 -0.02705 -0.02733 -0.33137 D22 -0.00083 0.00000 0.00000 0.00433 0.00440 0.00358 D23 2.09556 0.00001 0.00000 -0.00680 -0.00665 2.08891 D24 -2.17185 0.00001 0.00000 -0.02234 -0.02206 -2.19391 D25 -2.09760 0.00001 0.00000 0.01657 0.01646 -2.08113 D26 -0.00121 0.00001 0.00000 0.00544 0.00541 0.00420 D27 2.01457 0.00001 0.00000 -0.01010 -0.01000 2.00457 D28 2.16978 0.00001 0.00000 0.03185 0.03164 2.20141 D29 -2.01703 0.00001 0.00000 0.02071 0.02059 -1.99644 D30 -0.00124 0.00001 0.00000 0.00518 0.00517 0.00393 D31 1.13057 -0.00001 0.00000 0.00374 0.00366 1.13424 D32 -1.63815 0.00001 0.00000 0.00904 0.00891 -1.62924 D33 -0.60026 -0.00001 0.00000 -0.00928 -0.00909 -0.60936 D34 2.91420 0.00001 0.00000 -0.00399 -0.00385 2.91035 D35 3.07263 -0.00002 0.00000 0.02106 0.02140 3.09403 D36 0.30391 0.00000 0.00000 0.02636 0.02665 0.33056 D37 -1.12990 0.00001 0.00000 0.03137 0.03137 -1.09853 D38 -3.07223 0.00002 0.00000 -0.01285 -0.01292 -3.08515 D39 0.60112 0.00002 0.00000 0.00054 0.00071 0.60183 D40 1.63882 -0.00001 0.00000 0.02944 0.02951 1.66833 D41 -0.30351 0.00000 0.00000 -0.01478 -0.01478 -0.31829 D42 -2.91335 0.00000 0.00000 -0.00139 -0.00115 -2.91450 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.176070 0.001800 NO RMS Displacement 0.046996 0.001200 NO Predicted change in Energy= 4.079927D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.408425 0.454780 -0.010036 2 6 0 -0.687616 -0.761681 -0.597676 3 6 0 -0.308158 -1.953765 -0.007905 4 6 0 1.720716 -1.953589 -0.011051 5 6 0 2.102329 -0.759547 -0.597630 6 6 0 1.824728 0.454582 -0.006614 7 1 0 1.740138 -2.016176 1.061311 8 1 0 1.906979 -2.887879 -0.507138 9 1 0 -0.327534 -2.011848 1.064714 10 1 0 -0.494878 -2.890179 -0.499818 11 1 0 -0.877667 -0.761751 -1.657070 12 1 0 2.293638 -0.755737 -1.656774 13 1 0 2.077079 1.379429 -0.489826 14 1 0 1.841253 0.511481 1.065699 15 1 0 -0.659693 1.377241 -0.498360 16 1 0 -0.425888 0.516902 1.061954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379508 0.000000 3 C 2.410631 1.383070 0.000000 4 C 3.214573 2.750425 2.028877 0.000000 5 C 2.850218 2.789946 2.753975 1.383994 0.000000 6 C 2.233156 2.853160 3.217039 2.410420 1.378576 7 H 3.445247 3.196871 2.311414 1.074363 2.112436 8 H 4.096532 3.355717 2.455328 1.074101 2.139193 9 H 2.691818 2.110951 1.074366 2.314302 3.199356 10 H 3.381732 2.139446 1.074111 2.454578 3.360751 11 H 2.100680 1.076307 2.113050 3.298704 3.162720 12 H 3.387955 3.163795 3.305054 2.114589 1.076289 13 H 2.694978 3.498503 4.126959 3.386034 2.141840 14 H 2.494288 3.283737 3.442387 2.692673 2.109582 15 H 1.073560 2.141408 3.385221 4.122893 3.493491 16 H 1.073931 2.111314 2.694931 3.444209 3.282594 6 7 8 9 10 6 C 0.000000 7 H 2.693003 0.000000 8 H 3.380729 1.802147 0.000000 9 H 3.444307 2.067679 2.869007 0.000000 10 H 4.100153 2.862918 2.401870 1.802007 0.000000 11 H 3.392110 3.976943 3.687413 3.045242 2.452747 12 H 2.099470 3.046810 2.452997 3.981815 3.697325 13 H 1.073554 3.748291 4.270732 4.438414 4.984438 14 H 1.073949 2.529682 3.746169 3.327285 4.413575 15 H 2.695452 4.439261 4.977864 3.746926 4.270602 16 H 2.492187 3.332889 4.415524 2.530663 3.748612 11 12 13 14 15 11 H 0.000000 12 H 3.171311 0.000000 13 H 3.831141 2.442867 0.000000 14 H 4.053038 3.036832 1.796832 0.000000 15 H 2.442419 3.822785 2.736786 3.074175 0.000000 16 H 3.038445 4.050544 3.068683 2.267150 1.797061 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 -1.105491 1.218012 0.169659 2 6 0 -1.394957 0.002063 -0.414052 3 6 0 -1.025478 -1.191270 0.179515 4 6 0 1.003326 -1.208163 0.176224 5 6 0 1.394907 -0.019261 -0.414212 6 6 0 1.127582 1.199049 0.172923 7 1 0 1.022326 -1.267469 1.248781 8 1 0 1.181679 -2.145574 -0.316874 9 1 0 -1.045236 -1.245746 1.252317 10 1 0 -1.220113 -2.127656 -0.309375 11 1 0 -1.585106 0.000190 -1.473428 12 1 0 1.586138 -0.020460 -1.473376 13 1 0 1.387653 2.120187 -0.313273 14 1 0 1.144690 1.259249 1.245047 15 1 0 -1.349042 2.140982 -0.321605 16 1 0 -1.122325 1.283720 1.241446 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5523083 3.7593209 2.3814366 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0645744889 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Boat\JS_REACT_ANIT_QST3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.001809 -0.000043 0.004173 Ang= 0.52 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724549. 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(RHF) = -231.602995153 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0016 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 -0.017759670 -0.012910982 -0.000002587 2 6 -0.000522722 0.027608734 -0.005092608 3 6 0.017312395 -0.013184036 0.008604103 4 6 -0.016950060 -0.012853299 0.008235905 5 6 0.000469204 0.026433618 -0.004988801 6 6 0.017435062 -0.012441670 0.000503643 7 1 0.006472264 -0.000552254 0.000088833 8 1 0.004056210 0.001271928 -0.000770526 9 1 -0.006248727 -0.000632032 0.000131339 10 1 -0.004112161 0.001351230 -0.000852786 11 1 -0.000324337 -0.001037091 -0.000223518 12 1 0.000279991 -0.001254779 -0.000239745 13 1 -0.003304092 -0.000973994 -0.003782059 14 1 -0.005480305 0.000101979 0.001039239 15 1 0.003344835 -0.000904447 -0.003659873 16 1 0.005332111 -0.000022905 0.001009440 ------------------------------------------------------------------- Cartesian Forces: Max 0.027608734 RMS 0.008846156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015745813 RMS 0.003649314 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00274 0.00626 0.01509 0.02415 0.02457 Eigenvalues --- 0.03769 0.04378 0.04559 0.05012 0.05397 Eigenvalues --- 0.06365 0.06423 0.06658 0.06718 0.06995 Eigenvalues --- 0.07470 0.07934 0.07988 0.08360 0.08451 Eigenvalues --- 0.08928 0.09830 0.11827 0.14946 0.14986 Eigenvalues --- 0.16076 0.19325 0.22103 0.36434 0.36436 Eigenvalues --- 0.36692 0.36697 0.36697 0.36699 0.36736 Eigenvalues --- 0.36737 0.36737 0.36738 0.43655 0.44788 Eigenvalues --- 0.46398 0.488241000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 A10 A16 A26 1 0.62853 -0.56451 -0.14324 -0.13812 -0.13269 A4 D10 D8 D37 D24 1 -0.13093 0.12164 -0.10325 -0.10304 0.09980 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01768 0.01768 -0.00088 -0.00274 2 R2 -0.56451 -0.56451 0.00118 0.00626 3 R3 0.00200 0.00200 0.00003 0.01509 4 R4 0.00156 0.00156 -0.00035 0.02415 5 R5 -0.01358 -0.01358 0.00000 0.02457 6 R6 0.00030 0.00030 0.00013 0.03769 7 R7 0.62853 0.62853 0.00000 0.04378 8 R8 -0.00082 -0.00082 -0.00028 0.04559 9 R9 -0.00125 -0.00125 0.00695 0.05012 10 R10 -0.01017 -0.01017 -0.00035 0.05397 11 R11 -0.00082 -0.00082 0.00194 0.06365 12 R12 -0.00125 -0.00125 -0.00396 0.06423 13 R13 0.01369 0.01369 -0.00058 0.06658 14 R14 0.00030 0.00030 0.00064 0.06718 15 R15 0.00200 0.00200 -0.00052 0.06995 16 R16 0.00156 0.00156 -0.00003 0.07470 17 A1 0.09523 0.09523 0.00043 0.07934 18 A2 -0.08894 -0.08894 -0.00209 0.07988 19 A3 0.04023 0.04023 -0.00312 0.08360 20 A4 -0.13093 -0.13093 -0.00019 0.08451 21 A5 0.02722 0.02722 0.00000 0.08928 22 A6 0.05953 0.05953 -0.00018 0.09830 23 A7 0.01496 0.01496 -0.00055 0.11827 24 A8 0.01827 0.01827 -0.00079 0.14946 25 A9 -0.03006 -0.03006 -0.00016 0.14986 26 A10 -0.14324 -0.14324 -0.00004 0.16076 27 A11 0.05466 0.05466 -0.00020 0.19325 28 A12 -0.05094 -0.05094 -0.00010 0.22103 29 A13 0.02180 0.02180 0.00020 0.36434 30 A14 0.05839 0.05839 0.00016 0.36436 31 A15 0.03983 0.03983 0.00086 0.36692 32 A16 -0.13812 -0.13812 -0.00010 0.36697 33 A17 0.01645 0.01645 -0.00011 0.36697 34 A18 0.06001 0.06001 0.00017 0.36699 35 A19 0.05729 0.05729 0.00005 0.36736 36 A20 -0.05477 -0.05477 -0.00003 0.36737 37 A21 0.04040 0.04040 0.00001 0.36737 38 A22 0.01498 0.01498 -0.00001 0.36738 39 A23 -0.02809 -0.02809 0.00006 0.43655 40 A24 0.01627 0.01627 0.01434 0.44788 41 A25 0.09006 0.09006 -0.00073 0.46398 42 A26 -0.13269 -0.13269 0.00000 0.48824 43 A27 0.03283 0.03283 0.000001000.00000 44 A28 -0.08500 -0.08500 0.000001000.00000 45 A29 0.03752 0.03752 0.000001000.00000 46 A30 0.05902 0.05902 0.000001000.00000 47 D1 0.09736 0.09736 0.000001000.00000 48 D2 0.09441 0.09441 0.000001000.00000 49 D3 -0.04102 -0.04102 0.000001000.00000 50 D4 -0.04397 -0.04397 0.000001000.00000 51 D5 0.00025 0.00025 0.000001000.00000 52 D6 -0.00269 -0.00269 0.000001000.00000 53 D7 0.00840 0.00840 0.000001000.00000 54 D8 -0.10325 -0.10325 0.000001000.00000 55 D9 -0.05020 -0.05020 0.000001000.00000 56 D10 0.12164 0.12164 0.000001000.00000 57 D11 0.00998 0.00998 0.000001000.00000 58 D12 0.06304 0.06304 0.000001000.00000 59 D13 0.06909 0.06909 0.000001000.00000 60 D14 -0.04256 -0.04256 0.000001000.00000 61 D15 0.01049 0.01049 0.000001000.00000 62 D16 0.01447 0.01447 0.000001000.00000 63 D17 -0.02269 -0.02269 0.000001000.00000 64 D18 0.07531 0.07531 0.000001000.00000 65 D19 0.02750 0.02750 0.000001000.00000 66 D20 -0.00966 -0.00966 0.000001000.00000 67 D21 0.08834 0.08834 0.000001000.00000 68 D22 0.00829 0.00829 0.000001000.00000 69 D23 0.04931 0.04931 0.000001000.00000 70 D24 0.09980 0.09980 0.000001000.00000 71 D25 -0.03056 -0.03056 0.000001000.00000 72 D26 0.01047 0.01047 0.000001000.00000 73 D27 0.06096 0.06096 0.000001000.00000 74 D28 -0.08158 -0.08158 0.000001000.00000 75 D29 -0.04056 -0.04056 0.000001000.00000 76 D30 0.00993 0.00993 0.000001000.00000 77 D31 -0.02005 -0.02005 0.000001000.00000 78 D32 -0.03264 -0.03264 0.000001000.00000 79 D33 0.01950 0.01950 0.000001000.00000 80 D34 0.00691 0.00691 0.000001000.00000 81 D35 -0.07725 -0.07725 0.000001000.00000 82 D36 -0.08984 -0.08984 0.000001000.00000 83 D37 -0.10304 -0.10304 0.000001000.00000 84 D38 0.03926 0.03926 0.000001000.00000 85 D39 -0.00337 -0.00337 0.000001000.00000 86 D40 -0.09970 -0.09970 0.000001000.00000 87 D41 0.04259 0.04259 0.000001000.00000 88 D42 -0.00004 -0.00004 0.000001000.00000 RFO step: Lambda0=2.594520529D-04 Lambda=-2.04826902D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05726075 RMS(Int)= 0.00162343 Iteration 2 RMS(Cart)= 0.00176540 RMS(Int)= 0.00046362 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00046362 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60689 -0.01434 0.00000 -0.01465 -0.01459 2.59231 R2 4.22005 0.00438 0.00000 -0.12760 -0.12773 4.09232 R3 2.02873 0.00010 0.00000 0.00067 0.00067 2.02941 R4 2.02944 0.00092 0.00000 0.00207 0.00207 2.03150 R5 2.61362 0.01575 0.00000 0.01779 0.01787 2.63149 R6 2.03393 0.00028 0.00000 0.00059 0.00059 2.03451 R7 3.83402 -0.00140 0.00000 0.16953 0.16966 4.00368 R8 2.03026 0.00028 0.00000 0.00030 0.00030 2.03056 R9 2.02978 -0.00007 0.00000 -0.00046 -0.00046 2.02931 R10 2.61537 0.01494 0.00000 0.01886 0.01884 2.63421 R11 2.03025 0.00024 0.00000 0.00022 0.00022 2.03047 R12 2.02976 -0.00005 0.00000 -0.00042 -0.00042 2.02934 R13 2.60513 -0.01349 0.00000 -0.01599 -0.01611 2.58902 R14 2.03389 0.00028 0.00000 0.00059 0.00059 2.03448 R15 2.02872 0.00009 0.00000 0.00064 0.00064 2.02936 R16 2.02947 0.00096 0.00000 0.00215 0.00215 2.03162 A1 1.77517 0.00043 0.00000 0.02199 0.02189 1.79707 A2 2.11363 -0.00124 0.00000 -0.03991 -0.04035 2.07329 A3 2.06340 0.00221 0.00000 0.03534 0.03507 2.09848 A4 1.80783 -0.00237 0.00000 -0.05601 -0.05664 1.75119 A5 1.58553 -0.00270 0.00000 -0.01947 -0.02005 1.56549 A6 1.98289 0.00153 0.00000 0.03558 0.03467 2.01756 A7 2.12101 -0.00032 0.00000 0.00337 0.00301 2.12402 A8 2.04326 0.00088 0.00000 0.01140 0.01166 2.05492 A9 2.05795 -0.00046 0.00000 -0.01229 -0.01220 2.04574 A10 1.84795 -0.00096 0.00000 -0.04441 -0.04431 1.80364 A11 2.05712 -0.00085 0.00000 0.01222 0.01274 2.06986 A12 2.10416 -0.00227 0.00000 -0.03543 -0.03519 2.06897 A13 1.59039 0.00417 0.00000 0.04894 0.04903 1.63942 A14 1.74488 0.00301 0.00000 0.02977 0.02836 1.77323 A15 1.98992 0.00002 0.00000 0.00987 0.00865 1.99857 A16 1.85091 -0.00128 0.00000 -0.04043 -0.04043 1.81048 A17 1.58732 0.00431 0.00000 0.04275 0.04274 1.63006 A18 1.74574 0.00321 0.00000 0.03436 0.03323 1.77897 A19 2.05818 -0.00086 0.00000 0.01612 0.01687 2.07505 A20 2.10236 -0.00223 0.00000 -0.04036 -0.04035 2.06202 A21 1.99018 -0.00001 0.00000 0.00958 0.00836 1.99854 A22 2.12070 -0.00030 0.00000 0.00301 0.00358 2.12428 A23 2.05912 -0.00058 0.00000 -0.01039 -0.01073 2.04838 A24 2.04268 0.00098 0.00000 0.00975 0.00953 2.05220 A25 1.77296 0.00061 0.00000 0.01725 0.01680 1.78976 A26 1.80729 -0.00256 0.00000 -0.06096 -0.06153 1.74576 A27 1.58771 -0.00269 0.00000 -0.01222 -0.01265 1.57506 A28 2.11580 -0.00125 0.00000 -0.03465 -0.03556 2.08024 A29 2.06193 0.00219 0.00000 0.03105 0.03099 2.09292 A30 1.98249 0.00156 0.00000 0.03585 0.03504 2.01753 D1 1.09650 0.00109 0.00000 0.02439 0.02427 1.12076 D2 -1.66927 0.00088 0.00000 0.01965 0.01937 -1.64991 D3 3.08440 -0.00220 0.00000 -0.04982 -0.04955 3.03485 D4 0.31864 -0.00240 0.00000 -0.05456 -0.05445 0.26419 D5 -0.60299 0.00338 0.00000 0.02481 0.02474 -0.57825 D6 2.91443 0.00318 0.00000 0.02007 0.01984 2.93427 D7 0.00359 -0.00005 0.00000 0.02728 0.02751 0.03110 D8 2.21009 -0.00228 0.00000 -0.02998 -0.02977 2.18031 D9 -2.07353 -0.00173 0.00000 -0.00400 -0.00352 -2.07706 D10 -2.20173 0.00217 0.00000 0.08629 0.08643 -2.11530 D11 0.00476 -0.00006 0.00000 0.02903 0.02915 0.03391 D12 2.00433 0.00049 0.00000 0.05501 0.05539 2.05972 D13 2.08199 0.00162 0.00000 0.06180 0.06149 2.14347 D14 -1.99470 -0.00061 0.00000 0.00454 0.00420 -1.99050 D15 0.00487 -0.00006 0.00000 0.03052 0.03045 0.03532 D16 -1.13666 -0.00049 0.00000 -0.01909 -0.01899 -1.15565 D17 0.60845 0.00360 0.00000 0.01794 0.01778 0.62624 D18 -3.09411 -0.00239 0.00000 -0.00446 -0.00512 -3.09923 D19 1.62608 -0.00001 0.00000 -0.00940 -0.00921 1.61687 D20 -2.91199 0.00408 0.00000 0.02763 0.02756 -2.88443 D21 -0.33137 -0.00191 0.00000 0.00523 0.00466 -0.32671 D22 0.00358 -0.00004 0.00000 0.02850 0.02810 0.03168 D23 2.08891 0.00029 0.00000 0.05271 0.05195 2.14085 D24 -2.19391 0.00146 0.00000 0.07453 0.07491 -2.11899 D25 -2.08113 -0.00038 0.00000 0.00721 0.00760 -2.07353 D26 0.00420 -0.00005 0.00000 0.03141 0.03144 0.03564 D27 2.00457 0.00112 0.00000 0.05323 0.05441 2.05898 D28 2.20141 -0.00155 0.00000 -0.01581 -0.01659 2.18482 D29 -1.99644 -0.00123 0.00000 0.00839 0.00725 -1.98919 D30 0.00393 -0.00005 0.00000 0.03021 0.03022 0.03415 D31 1.13424 0.00033 0.00000 -0.00617 -0.00651 1.12772 D32 -1.62924 -0.00017 0.00000 -0.01526 -0.01556 -1.64480 D33 -0.60936 -0.00374 0.00000 -0.03968 -0.03967 -0.64903 D34 2.91035 -0.00424 0.00000 -0.04877 -0.04871 2.86164 D35 3.09403 0.00226 0.00000 -0.01476 -0.01433 3.07970 D36 0.33056 0.00176 0.00000 -0.02385 -0.02338 0.30718 D37 -1.09853 -0.00132 0.00000 -0.05052 -0.05025 -1.14878 D38 -3.08515 0.00208 0.00000 0.03086 0.03077 -3.05438 D39 0.60183 -0.00351 0.00000 -0.04645 -0.04634 0.55549 D40 1.66833 -0.00115 0.00000 -0.04565 -0.04536 1.62297 D41 -0.31829 0.00226 0.00000 0.03574 0.03566 -0.28263 D42 -2.91450 -0.00333 0.00000 -0.04157 -0.04145 -2.95595 Item Value Threshold Converged? Maximum Force 0.015746 0.000450 NO RMS Force 0.003649 0.000300 NO Maximum Displacement 0.197995 0.001800 NO RMS Displacement 0.057236 0.001200 NO Predicted change in Energy= 7.700201D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.375272 0.453768 -0.010831 2 6 0 -0.678571 -0.752368 -0.589667 3 6 0 -0.351949 -1.960098 0.021748 4 6 0 1.766490 -1.966005 -0.008182 5 6 0 2.092636 -0.741940 -0.589932 6 6 0 1.790089 0.447855 0.018259 7 1 0 1.844912 -2.071262 1.058250 8 1 0 1.978146 -2.861997 -0.561010 9 1 0 -0.410689 -2.026831 1.092588 10 1 0 -0.577722 -2.874198 -0.494620 11 1 0 -0.850159 -0.769120 -1.652391 12 1 0 2.263817 -0.729139 -1.652759 13 1 0 1.986537 1.366687 -0.501738 14 1 0 1.780441 0.514315 1.091244 15 1 0 -0.558051 1.354533 -0.566268 16 1 0 -0.383652 0.558064 1.059089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371789 0.000000 3 C 2.414198 1.392523 0.000000 4 C 3.231478 2.790943 2.118658 0.000000 5 C 2.802793 2.771227 2.798938 1.393965 0.000000 6 C 2.165565 2.811475 3.222821 2.414120 1.370052 7 H 3.528163 3.289846 2.431644 1.074480 2.131893 8 H 4.103118 3.392566 2.565613 1.073881 2.123343 9 H 2.715172 2.127439 1.074525 2.440390 3.278484 10 H 3.369035 2.126351 1.073866 2.560618 3.418541 11 H 2.101355 1.076617 2.114091 3.314031 3.128833 12 H 3.325657 3.128635 3.340878 2.117027 1.076601 13 H 2.579255 3.406014 4.100006 3.376219 2.113136 14 H 2.421846 3.236772 3.437096 2.713102 2.121790 15 H 1.073916 2.110475 3.372687 4.091567 3.379630 16 H 1.075024 2.126642 2.723641 3.483260 3.246734 6 7 8 9 10 6 C 0.000000 7 H 2.725902 0.000000 8 H 3.365418 1.806936 0.000000 9 H 3.481620 2.256301 3.022983 0.000000 10 H 4.111644 2.987519 2.556759 1.806976 0.000000 11 H 3.353059 4.038138 3.683824 3.051210 2.417852 12 H 2.098103 3.053907 2.413008 4.046470 3.743916 13 H 1.073891 3.777978 4.229108 4.450229 4.955863 14 H 1.075085 2.586592 3.764109 3.355366 4.422434 15 H 2.584085 4.488804 4.920513 3.769236 4.229383 16 H 2.412597 3.446717 4.460900 2.585253 3.772546 11 12 13 14 15 11 H 0.000000 12 H 3.114233 0.000000 13 H 3.732628 2.407119 0.000000 14 H 4.011832 3.051129 1.818408 0.000000 15 H 2.403100 3.672205 2.545435 2.986948 0.000000 16 H 3.054696 4.002513 2.950906 2.164774 1.818396 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 -1.079311 1.209449 0.168438 2 6 0 -1.385781 0.005933 -0.414170 3 6 0 -1.062469 -1.204560 0.193528 4 6 0 1.055949 -1.216060 0.163799 5 6 0 1.385444 0.008924 -0.414116 6 6 0 1.086024 1.197634 0.197733 7 1 0 1.133970 -1.324836 1.229908 8 1 0 1.265262 -2.110898 -0.391785 9 1 0 -1.121508 -1.274457 1.264151 10 1 0 -1.290637 -2.116444 -0.325697 11 1 0 -1.557294 -0.007060 -1.476958 12 1 0 1.556778 0.024563 -1.476881 13 1 0 1.284995 2.117545 -0.319391 14 1 0 1.076435 1.260791 1.270918 15 1 0 -1.259609 2.112420 -0.384221 16 1 0 -1.087530 1.310448 1.238675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5286377 3.7598663 2.3817659 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7802103644 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Boat\JS_REACT_ANIT_QST3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003351 0.000136 -0.002926 Ang= -0.51 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724533. 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(RHF) = -231.602959961 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0017 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 -0.009159568 -0.000355478 -0.003347862 2 6 -0.000171882 0.001175715 0.003660894 3 6 0.008734715 -0.000566001 -0.002329890 4 6 -0.008649454 -0.000209078 -0.002395319 5 6 0.000243854 -0.000121174 0.003455306 6 6 0.008850663 0.000199649 -0.002379019 7 1 -0.000460027 0.000532903 0.000221304 8 1 -0.000258092 -0.001334804 0.000930127 9 1 0.000718277 0.000157169 0.000306647 10 1 0.000310185 -0.001010028 0.000619184 11 1 0.000264736 0.000352860 0.000344914 12 1 -0.000168665 -0.000100628 0.000347813 13 1 -0.000303682 0.000969909 0.001639536 14 1 0.000310773 -0.000286680 -0.001482667 15 1 0.000073123 0.001322892 0.001989063 16 1 -0.000334956 -0.000727226 -0.001580032 ------------------------------------------------------------------- Cartesian Forces: Max 0.009159568 RMS 0.002848774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008243543 RMS 0.001448182 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00065 0.00397 0.01629 0.02377 0.02442 Eigenvalues --- 0.03124 0.03816 0.04443 0.04916 0.05646 Eigenvalues --- 0.05848 0.06359 0.06698 0.06774 0.06890 Eigenvalues --- 0.07538 0.07975 0.08060 0.08262 0.08321 Eigenvalues --- 0.08807 0.09524 0.11760 0.14970 0.15024 Eigenvalues --- 0.15887 0.19303 0.22116 0.36434 0.36436 Eigenvalues --- 0.36693 0.36697 0.36698 0.36702 0.36736 Eigenvalues --- 0.36736 0.36737 0.36738 0.42818 0.43686 Eigenvalues --- 0.46359 0.488301000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 A10 A26 A16 1 0.70169 -0.49384 -0.14381 -0.14178 -0.12793 A4 D10 A25 D24 D37 1 -0.12764 0.11927 0.11245 -0.10012 -0.09452 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00708 0.00708 -0.01163 -0.00065 2 R2 -0.49384 -0.49384 0.00099 0.00397 3 R3 0.00282 0.00282 -0.00091 0.01629 4 R4 0.00233 0.00233 0.00017 0.02377 5 R5 -0.01149 -0.01149 0.00012 0.02442 6 R6 0.00097 0.00097 0.00022 0.03124 7 R7 0.70169 0.70169 0.00012 0.03816 8 R8 0.00001 0.00001 0.00014 0.04443 9 R9 -0.00037 -0.00037 0.00096 0.04916 10 R10 -0.00780 -0.00780 0.00005 0.05646 11 R11 0.00002 0.00002 0.00030 0.05848 12 R12 -0.00037 -0.00037 0.00014 0.06359 13 R13 0.02294 0.02294 -0.00005 0.06698 14 R14 0.00097 0.00097 0.00048 0.06774 15 R15 0.00283 0.00283 0.00029 0.06890 16 R16 0.00232 0.00232 -0.00122 0.07538 17 A1 0.08009 0.08009 -0.00006 0.07975 18 A2 -0.07435 -0.07435 0.00070 0.08060 19 A3 0.03879 0.03879 -0.00029 0.08262 20 A4 -0.12764 -0.12764 -0.00125 0.08321 21 A5 0.01806 0.01806 0.00040 0.08807 22 A6 0.05219 0.05219 -0.00004 0.09524 23 A7 0.04253 0.04253 0.00137 0.11760 24 A8 0.00894 0.00894 -0.00059 0.14970 25 A9 -0.04579 -0.04579 -0.00032 0.15024 26 A10 -0.14381 -0.14381 -0.00021 0.15887 27 A11 0.01150 0.01150 0.00038 0.19303 28 A12 0.06190 0.06190 0.00077 0.22116 29 A13 0.00625 0.00625 -0.00020 0.36434 30 A14 0.05397 0.05397 -0.00018 0.36436 31 A15 -0.02577 -0.02577 0.00012 0.36693 32 A16 -0.12793 -0.12793 -0.00004 0.36697 33 A17 0.01443 0.01443 -0.00034 0.36698 34 A18 0.03404 0.03404 -0.00107 0.36702 35 A19 -0.01593 -0.01593 0.00028 0.36736 36 A20 0.08447 0.08447 0.00028 0.36736 37 A21 -0.02456 -0.02456 0.00002 0.36737 38 A22 -0.01355 -0.01355 0.00017 0.36738 39 A23 -0.02005 -0.02005 0.00065 0.42818 40 A24 0.04075 0.04075 -0.00007 0.43686 41 A25 0.11245 0.11245 0.00046 0.46359 42 A26 -0.14178 -0.14178 -0.00007 0.48830 43 A27 0.00802 0.00802 0.000001000.00000 44 A28 -0.06469 -0.06469 0.000001000.00000 45 A29 0.02146 0.02146 0.000001000.00000 46 A30 0.05466 0.05466 0.000001000.00000 47 D1 0.09075 0.09075 0.000001000.00000 48 D2 0.08335 0.08335 0.000001000.00000 49 D3 -0.04484 -0.04484 0.000001000.00000 50 D4 -0.05223 -0.05223 0.000001000.00000 51 D5 0.00775 0.00775 0.000001000.00000 52 D6 0.00036 0.00036 0.000001000.00000 53 D7 0.01749 0.01749 0.000001000.00000 54 D8 -0.06664 -0.06664 0.000001000.00000 55 D9 -0.02225 -0.02225 0.000001000.00000 56 D10 0.11927 0.11927 0.000001000.00000 57 D11 0.03514 0.03514 0.000001000.00000 58 D12 0.07953 0.07953 0.000001000.00000 59 D13 0.07302 0.07302 0.000001000.00000 60 D14 -0.01111 -0.01111 0.000001000.00000 61 D15 0.03328 0.03328 0.000001000.00000 62 D16 0.03667 0.03667 0.000001000.00000 63 D17 -0.03921 -0.03921 0.000001000.00000 64 D18 0.03865 0.03865 0.000001000.00000 65 D19 0.05495 0.05495 0.000001000.00000 66 D20 -0.02093 -0.02093 0.000001000.00000 67 D21 0.05693 0.05693 0.000001000.00000 68 D22 -0.04457 -0.04457 0.000001000.00000 69 D23 -0.08422 -0.08422 0.000001000.00000 70 D24 -0.10012 -0.10012 0.000001000.00000 71 D25 -0.02697 -0.02697 0.000001000.00000 72 D26 -0.06662 -0.06662 0.000001000.00000 73 D27 -0.08251 -0.08251 0.000001000.00000 74 D28 -0.01144 -0.01144 0.000001000.00000 75 D29 -0.05109 -0.05109 0.000001000.00000 76 D30 -0.06699 -0.06699 0.000001000.00000 77 D31 -0.01391 -0.01391 0.000001000.00000 78 D32 -0.04415 -0.04415 0.000001000.00000 79 D33 0.05325 0.05325 0.000001000.00000 80 D34 0.02301 0.02301 0.000001000.00000 81 D35 -0.01794 -0.01794 0.000001000.00000 82 D36 -0.04818 -0.04818 0.000001000.00000 83 D37 -0.09452 -0.09452 0.000001000.00000 84 D38 0.03155 0.03155 0.000001000.00000 85 D39 -0.00984 -0.00984 0.000001000.00000 86 D40 -0.07648 -0.07648 0.000001000.00000 87 D41 0.04959 0.04959 0.000001000.00000 88 D42 0.00820 0.00820 0.000001000.00000 RFO step: Lambda0=1.131243544D-02 Lambda=-3.77403390D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.343 Iteration 1 RMS(Cart)= 0.04603266 RMS(Int)= 0.00290490 Iteration 2 RMS(Cart)= 0.00407885 RMS(Int)= 0.00018590 Iteration 3 RMS(Cart)= 0.00000349 RMS(Int)= 0.00018589 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59231 -0.00145 0.00000 -0.00308 -0.00290 2.58941 R2 4.09232 0.00781 0.00000 -0.14184 -0.14182 3.95050 R3 2.02941 0.00007 0.00000 0.00102 0.00102 2.03043 R4 2.03150 -0.00164 0.00000 -0.00036 -0.00036 2.03114 R5 2.63149 0.00116 0.00000 0.00187 0.00181 2.63329 R6 2.03451 -0.00039 0.00000 0.00009 0.00009 2.03460 R7 4.00368 -0.00824 0.00000 0.22712 0.22710 4.23079 R8 2.03056 0.00026 0.00000 0.00037 0.00037 2.03093 R9 2.02931 0.00050 0.00000 0.00031 0.00031 2.02962 R10 2.63421 0.00044 0.00000 0.00288 0.00294 2.63715 R11 2.03047 0.00013 0.00000 0.00024 0.00024 2.03071 R12 2.02934 0.00058 0.00000 0.00040 0.00040 2.02974 R13 2.58902 -0.00040 0.00000 0.00286 0.00268 2.59170 R14 2.03448 -0.00037 0.00000 0.00010 0.00010 2.03458 R15 2.02936 -0.00002 0.00000 0.00093 0.00093 2.03029 R16 2.03162 -0.00150 0.00000 -0.00021 -0.00021 2.03140 A1 1.79707 -0.00166 0.00000 0.02203 0.02205 1.81912 A2 2.07329 0.00176 0.00000 -0.02870 -0.02886 2.04443 A3 2.09848 -0.00091 0.00000 0.02083 0.02073 2.11921 A4 1.75119 0.00101 0.00000 -0.04972 -0.04988 1.70131 A5 1.56549 0.00015 0.00000 -0.00045 -0.00103 1.56446 A6 2.01756 -0.00068 0.00000 0.02215 0.02193 2.03949 A7 2.12402 0.00070 0.00000 0.02101 0.02106 2.14509 A8 2.05492 -0.00042 0.00000 0.00064 0.00069 2.05561 A9 2.04574 -0.00031 0.00000 -0.02013 -0.02023 2.02551 A10 1.80364 0.00179 0.00000 -0.04717 -0.04716 1.75648 A11 2.06986 -0.00062 0.00000 0.00358 0.00329 2.07315 A12 2.06897 0.00075 0.00000 0.01988 0.02014 2.08911 A13 1.63942 -0.00069 0.00000 0.00786 0.00799 1.64740 A14 1.77323 -0.00137 0.00000 0.01936 0.01952 1.79275 A15 1.99857 -0.00007 0.00000 -0.01199 -0.01219 1.98637 A16 1.81048 0.00130 0.00000 -0.04097 -0.04089 1.76959 A17 1.63006 -0.00050 0.00000 0.01050 0.00994 1.64000 A18 1.77897 -0.00105 0.00000 0.01344 0.01395 1.79292 A19 2.07505 -0.00058 0.00000 -0.01463 -0.01467 2.06038 A20 2.06202 0.00079 0.00000 0.03552 0.03555 2.09756 A21 1.99854 -0.00015 0.00000 -0.01205 -0.01213 1.98641 A22 2.12428 0.00060 0.00000 -0.00827 -0.00837 2.11591 A23 2.04838 -0.00062 0.00000 -0.00570 -0.00566 2.04272 A24 2.05220 -0.00002 0.00000 0.01883 0.01880 2.07100 A25 1.78976 -0.00126 0.00000 0.03464 0.03440 1.82416 A26 1.74576 0.00062 0.00000 -0.05570 -0.05566 1.69010 A27 1.57506 0.00012 0.00000 -0.00333 -0.00339 1.57167 A28 2.08024 0.00176 0.00000 -0.01743 -0.01697 2.06327 A29 2.09292 -0.00096 0.00000 0.00624 0.00597 2.09889 A30 2.01753 -0.00063 0.00000 0.02274 0.02232 2.03985 D1 1.12076 -0.00129 0.00000 0.02443 0.02434 1.14510 D2 -1.64991 -0.00113 0.00000 0.02423 0.02408 -1.62583 D3 3.03485 -0.00039 0.00000 -0.03437 -0.03429 3.00056 D4 0.26419 -0.00023 0.00000 -0.03457 -0.03456 0.22963 D5 -0.57825 -0.00016 0.00000 0.00497 0.00478 -0.57347 D6 2.93427 0.00000 0.00000 0.00478 0.00451 2.93878 D7 0.03110 -0.00015 0.00000 0.01507 0.01504 0.04614 D8 2.18031 0.00154 0.00000 -0.01272 -0.01309 2.16723 D9 -2.07706 0.00098 0.00000 0.00473 0.00470 -2.07236 D10 -2.11530 -0.00185 0.00000 0.05779 0.05794 -2.05737 D11 0.03391 -0.00016 0.00000 0.03000 0.02981 0.06372 D12 2.05972 -0.00072 0.00000 0.04745 0.04759 2.10732 D13 2.14347 -0.00128 0.00000 0.03941 0.03943 2.18291 D14 -1.99050 0.00042 0.00000 0.01163 0.01130 -1.97919 D15 0.03532 -0.00014 0.00000 0.02907 0.02909 0.06441 D16 -1.15565 -0.00041 0.00000 0.01314 0.01285 -1.14280 D17 0.62624 -0.00037 0.00000 -0.00489 -0.00499 0.62124 D18 -3.09923 -0.00029 0.00000 0.01195 0.01201 -3.08722 D19 1.61687 -0.00060 0.00000 0.01747 0.01715 1.63402 D20 -2.88443 -0.00056 0.00000 -0.00056 -0.00069 -2.88513 D21 -0.32671 -0.00047 0.00000 0.01628 0.01631 -0.31040 D22 0.03168 -0.00016 0.00000 -0.01945 -0.01957 0.01211 D23 2.14085 -0.00065 0.00000 -0.04028 -0.04032 2.10054 D24 -2.11899 -0.00111 0.00000 -0.04773 -0.04773 -2.16672 D25 -2.07353 0.00032 0.00000 -0.01531 -0.01543 -2.08896 D26 0.03564 -0.00017 0.00000 -0.03614 -0.03618 -0.00053 D27 2.05898 -0.00063 0.00000 -0.04358 -0.04359 2.01539 D28 2.18482 0.00081 0.00000 -0.00836 -0.00855 2.17627 D29 -1.98919 0.00032 0.00000 -0.02919 -0.02930 -2.01849 D30 0.03415 -0.00014 0.00000 -0.03663 -0.03671 -0.00257 D31 1.12772 0.00023 0.00000 0.00220 0.00227 1.12999 D32 -1.64480 0.00036 0.00000 -0.01659 -0.01641 -1.66120 D33 -0.64903 0.00025 0.00000 0.02013 0.01983 -0.62920 D34 2.86164 0.00037 0.00000 0.00134 0.00116 2.86279 D35 3.07970 0.00019 0.00000 0.00808 0.00779 3.08748 D36 0.30718 0.00032 0.00000 -0.01071 -0.01089 0.29629 D37 -1.14878 0.00109 0.00000 -0.03837 -0.03860 -1.18738 D38 -3.05438 0.00042 0.00000 0.01409 0.01401 -3.04036 D39 0.55549 0.00018 0.00000 -0.01932 -0.01938 0.53610 D40 1.62297 0.00085 0.00000 -0.02450 -0.02466 1.59831 D41 -0.28263 0.00017 0.00000 0.02797 0.02795 -0.25468 D42 -2.95595 -0.00007 0.00000 -0.00544 -0.00545 -2.96139 Item Value Threshold Converged? Maximum Force 0.008244 0.000450 NO RMS Force 0.001448 0.000300 NO Maximum Displacement 0.179533 0.001800 NO RMS Displacement 0.048607 0.001200 NO Predicted change in Energy= 4.761511D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339428 0.456278 0.001845 2 6 0 -0.678832 -0.738743 -0.576368 3 6 0 -0.412267 -1.970313 0.018580 4 6 0 1.826339 -1.968910 -0.013412 5 6 0 2.092800 -0.731195 -0.600382 6 6 0 1.750904 0.440662 0.024744 7 1 0 1.915968 -2.051657 1.054248 8 1 0 2.056036 -2.876707 -0.539543 9 1 0 -0.479190 -2.053691 1.087970 10 1 0 -0.655614 -2.877045 -0.503110 11 1 0 -0.841412 -0.752995 -1.640590 12 1 0 2.259145 -0.719583 -1.664044 13 1 0 1.891532 1.361639 -0.510349 14 1 0 1.740524 0.498990 1.098083 15 1 0 -0.466145 1.342029 -0.593004 16 1 0 -0.343355 0.583504 1.069112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370256 0.000000 3 C 2.427742 1.393479 0.000000 4 C 3.251509 2.847123 2.238835 0.000000 5 C 2.772815 2.771747 2.862497 1.395519 0.000000 6 C 2.090516 2.766939 3.239159 2.411055 1.371468 7 H 3.533284 3.334012 2.549491 1.074606 2.124309 8 H 4.140064 3.471562 2.688042 1.074090 2.146689 9 H 2.738457 2.130485 1.074721 2.556500 3.348829 10 H 3.386147 2.139682 1.074030 2.687862 3.488253 11 H 2.100457 1.076663 2.102112 3.353066 3.113215 12 H 3.303092 3.132909 3.395879 2.114882 1.076654 13 H 2.461545 3.320051 4.085237 3.368049 2.104417 14 H 2.351544 3.192030 3.449246 2.708010 2.126555 15 H 1.074457 2.091681 3.368761 4.068627 3.293405 16 H 1.074831 2.137402 2.762309 3.520546 3.232723 6 7 8 9 10 6 C 0.000000 7 H 2.701625 0.000000 8 H 3.378826 1.800138 0.000000 9 H 3.510779 2.395396 3.123063 0.000000 10 H 4.132449 3.117637 2.711894 1.800159 0.000000 11 H 3.304279 4.068392 3.757347 3.044348 2.416603 12 H 2.111039 3.046523 2.441094 4.105107 3.807654 13 H 1.074383 3.754883 4.241637 4.454147 4.945143 14 H 1.074973 2.557050 3.765196 3.382811 4.438795 15 H 2.471716 4.461502 4.915484 3.789031 4.224283 16 H 2.344575 3.471143 4.507539 2.640758 3.813763 11 12 13 14 15 11 H 0.000000 12 H 3.100826 0.000000 13 H 3.635671 2.407828 0.000000 14 H 3.966634 3.063207 1.831398 0.000000 15 H 2.372212 3.581142 2.359207 2.905146 0.000000 16 H 3.062152 3.992642 2.845156 2.085793 1.831138 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 -1.055286 1.201321 0.173763 2 6 0 -1.383690 0.005521 -0.409173 3 6 0 -1.111807 -1.225740 0.184004 4 6 0 1.126872 -1.209154 0.163328 5 6 0 1.387914 0.031828 -0.419161 6 6 0 1.034962 1.199749 0.207185 7 1 0 1.211680 -1.294026 1.231215 8 1 0 1.365346 -2.114031 -0.363926 9 1 0 -1.183549 -1.312304 1.252828 10 1 0 -1.346388 -2.132755 -0.341197 11 1 0 -1.540808 -0.007104 -1.474235 12 1 0 1.559531 0.047284 -1.481937 13 1 0 1.172055 2.123020 -0.324863 14 1 0 1.018782 1.255259 1.280602 15 1 0 -1.184990 2.087717 -0.419480 16 1 0 -1.065448 1.325787 1.241314 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5140846 3.7220229 2.3638351 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2662962107 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Boat\JS_REACT_ANIT_QST3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.001300 0.001293 -0.004657 Ang= -0.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724533. 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(RHF) = -231.598606914 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0018 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 0.008256919 0.010969543 -0.002304747 2 6 -0.002171004 -0.030222962 0.003093667 3 6 -0.005082372 0.014040526 -0.003612324 4 6 0.005787107 0.013890613 -0.004740232 5 6 0.001130189 -0.029610347 0.005237071 6 6 -0.007076494 0.010818910 -0.003051044 7 1 -0.006398668 0.000088353 0.001172952 8 1 -0.002417050 0.000704156 -0.002049329 9 1 0.006042536 0.000678946 0.001011938 10 1 0.002629556 0.000407151 -0.001854257 11 1 0.000513335 0.001950089 0.000029939 12 1 -0.000961330 0.001881841 0.000547014 13 1 0.004587595 0.001736624 0.005211845 14 1 0.006107442 0.000406284 -0.002224220 15 1 -0.004628150 0.002817822 0.005869544 16 1 -0.006319612 -0.000557550 -0.002337818 ------------------------------------------------------------------- Cartesian Forces: Max 0.030222962 RMS 0.007907991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016110284 RMS 0.003862183 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00563 0.00144 0.01455 0.02387 0.02445 Eigenvalues --- 0.03073 0.03737 0.04422 0.04781 0.05634 Eigenvalues --- 0.05945 0.06325 0.06594 0.06922 0.07034 Eigenvalues --- 0.07375 0.07779 0.07884 0.08348 0.08556 Eigenvalues --- 0.08784 0.09630 0.11623 0.15031 0.15077 Eigenvalues --- 0.15740 0.19260 0.22063 0.36433 0.36436 Eigenvalues --- 0.36688 0.36697 0.36698 0.36701 0.36734 Eigenvalues --- 0.36736 0.36737 0.36738 0.42956 0.43700 Eigenvalues --- 0.46397 0.488171000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 A10 A26 A4 1 0.66870 -0.53608 -0.14282 -0.14075 -0.13540 A16 D10 D37 D40 A1 1 -0.13266 0.12464 -0.10755 -0.09930 0.09767 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01907 0.01907 -0.01207 -0.00563 2 R2 -0.53608 -0.53608 -0.00640 0.00144 3 R3 0.00240 0.00240 -0.00080 0.01455 4 R4 0.00195 0.00195 -0.00084 0.02387 5 R5 -0.01529 -0.01529 -0.00021 0.02445 6 R6 0.00062 0.00062 -0.00490 0.03073 7 R7 0.66870 0.66870 -0.00145 0.03737 8 R8 -0.00044 -0.00044 0.00053 0.04422 9 R9 -0.00085 -0.00085 -0.00058 0.04781 10 R10 -0.01135 -0.01135 0.00030 0.05634 11 R11 -0.00044 -0.00044 -0.00160 0.05945 12 R12 -0.00085 -0.00085 -0.00036 0.06325 13 R13 0.00876 0.00876 0.00014 0.06594 14 R14 0.00062 0.00062 -0.00134 0.06922 15 R15 0.00241 0.00241 0.00449 0.07034 16 R16 0.00195 0.00195 -0.00015 0.07375 17 A1 0.09767 0.09767 0.00017 0.07779 18 A2 -0.07847 -0.07847 -0.00048 0.07884 19 A3 0.03500 0.03500 0.00035 0.08348 20 A4 -0.13540 -0.13540 -0.00198 0.08556 21 A5 0.01439 0.01439 0.00030 0.08784 22 A6 0.05490 0.05490 -0.00373 0.09630 23 A7 -0.00023 -0.00023 0.00060 0.11623 24 A8 0.02766 0.02766 -0.00067 0.15031 25 A9 -0.02339 -0.02339 -0.00001 0.15077 26 A10 -0.14282 -0.14282 -0.00034 0.15740 27 A11 0.07042 0.07042 0.00015 0.19260 28 A12 -0.05771 -0.05771 0.00035 0.22063 29 A13 0.02438 0.02438 -0.00012 0.36433 30 A14 0.05346 0.05346 -0.00036 0.36436 31 A15 0.03017 0.03017 -0.00011 0.36688 32 A16 -0.13266 -0.13266 -0.00011 0.36697 33 A17 0.01070 0.01070 -0.00086 0.36698 34 A18 0.05806 0.05806 -0.00154 0.36701 35 A19 0.03232 0.03232 -0.00028 0.36734 36 A20 -0.02355 -0.02355 -0.00020 0.36736 37 A21 0.03193 0.03193 -0.00017 0.36737 38 A22 0.00261 0.00261 -0.00001 0.36738 39 A23 -0.02120 -0.02120 0.01312 0.42956 40 A24 0.02246 0.02246 0.00097 0.43700 41 A25 0.09339 0.09339 -0.00068 0.46397 42 A26 -0.14075 -0.14075 -0.00129 0.48817 43 A27 0.02433 0.02433 0.000001000.00000 44 A28 -0.07386 -0.07386 0.000001000.00000 45 A29 0.03125 0.03125 0.000001000.00000 46 A30 0.05466 0.05466 0.000001000.00000 47 D1 0.09757 0.09757 0.000001000.00000 48 D2 0.08946 0.08946 0.000001000.00000 49 D3 -0.03767 -0.03767 0.000001000.00000 50 D4 -0.04579 -0.04579 0.000001000.00000 51 D5 0.00381 0.00381 0.000001000.00000 52 D6 -0.00430 -0.00430 0.000001000.00000 53 D7 0.01945 0.01945 0.000001000.00000 54 D8 -0.08513 -0.08513 0.000001000.00000 55 D9 -0.03545 -0.03545 0.000001000.00000 56 D10 0.12464 0.12464 0.000001000.00000 57 D11 0.02006 0.02006 0.000001000.00000 58 D12 0.06974 0.06974 0.000001000.00000 59 D13 0.07521 0.07521 0.000001000.00000 60 D14 -0.02936 -0.02936 0.000001000.00000 61 D15 0.02031 0.02031 0.000001000.00000 62 D16 0.00530 0.00530 0.000001000.00000 63 D17 -0.03008 -0.03008 0.000001000.00000 64 D18 0.06225 0.06225 0.000001000.00000 65 D19 0.02321 0.02321 0.000001000.00000 66 D20 -0.01218 -0.01218 0.000001000.00000 67 D21 0.08016 0.08016 0.000001000.00000 68 D22 0.01748 0.01748 0.000001000.00000 69 D23 0.02815 0.02815 0.000001000.00000 70 D24 0.07515 0.07515 0.000001000.00000 71 D25 -0.03350 -0.03350 0.000001000.00000 72 D26 -0.02283 -0.02283 0.000001000.00000 73 D27 0.02417 0.02417 0.000001000.00000 74 D28 -0.08231 -0.08231 0.000001000.00000 75 D29 -0.07165 -0.07165 0.000001000.00000 76 D30 -0.02465 -0.02465 0.000001000.00000 77 D31 -0.02693 -0.02693 0.000001000.00000 78 D32 -0.04348 -0.04348 0.000001000.00000 79 D33 0.02766 0.02766 0.000001000.00000 80 D34 0.01111 0.01111 0.000001000.00000 81 D35 -0.05966 -0.05966 0.000001000.00000 82 D36 -0.07622 -0.07622 0.000001000.00000 83 D37 -0.10755 -0.10755 0.000001000.00000 84 D38 0.03524 0.03524 0.000001000.00000 85 D39 -0.00828 -0.00828 0.000001000.00000 86 D40 -0.09930 -0.09930 0.000001000.00000 87 D41 0.04349 0.04349 0.000001000.00000 88 D42 -0.00003 -0.00003 0.000001000.00000 RFO step: Lambda0=9.572749607D-03 Lambda=-6.70582769D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.323 Iteration 1 RMS(Cart)= 0.03366412 RMS(Int)= 0.00132509 Iteration 2 RMS(Cart)= 0.00154651 RMS(Int)= 0.00044927 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00044927 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58941 0.01314 0.00000 0.03099 0.03095 2.62036 R2 3.95050 0.00681 0.00000 -0.20895 -0.20890 3.74160 R3 2.03043 -0.00038 0.00000 0.00044 0.00044 2.03087 R4 2.03114 -0.00236 0.00000 0.00309 0.00309 2.03422 R5 2.63329 -0.01559 0.00000 -0.03139 -0.03130 2.60200 R6 2.03460 -0.00013 0.00000 0.00012 0.00012 2.03472 R7 4.23079 -0.00605 0.00000 0.17323 0.17318 4.40396 R8 2.03093 0.00058 0.00000 -0.00210 -0.00210 2.02883 R9 2.02962 -0.00004 0.00000 -0.00103 -0.00103 2.02859 R10 2.63715 -0.01611 0.00000 -0.03215 -0.03225 2.60489 R11 2.03071 0.00062 0.00000 -0.00172 -0.00172 2.02899 R12 2.02974 -0.00011 0.00000 -0.00122 -0.00122 2.02851 R13 2.59170 0.01177 0.00000 0.02850 0.02857 2.62027 R14 2.03458 -0.00067 0.00000 0.00055 0.00055 2.03513 R15 2.03029 -0.00051 0.00000 0.00082 0.00082 2.03111 R16 2.03140 -0.00226 0.00000 0.00251 0.00251 2.03391 A1 1.81912 -0.00228 0.00000 0.03859 0.03852 1.85764 A2 2.04443 0.00267 0.00000 -0.00421 -0.00480 2.03962 A3 2.11921 -0.00299 0.00000 -0.01828 -0.01977 2.09944 A4 1.70131 0.00422 0.00000 -0.00590 -0.00580 1.69551 A5 1.56446 0.00351 0.00000 0.03441 0.03485 1.59931 A6 2.03949 -0.00207 0.00000 -0.00653 -0.00712 2.03237 A7 2.14509 -0.00041 0.00000 -0.01013 -0.00970 2.13538 A8 2.05561 -0.00122 0.00000 0.00394 0.00366 2.05927 A9 2.02551 0.00156 0.00000 0.00471 0.00455 2.03006 A10 1.75648 0.00285 0.00000 -0.02936 -0.02921 1.72727 A11 2.07315 0.00155 0.00000 0.01706 0.01579 2.08894 A12 2.08911 -0.00097 0.00000 0.00814 0.00747 2.09658 A13 1.64740 -0.00400 0.00000 -0.04222 -0.04216 1.60524 A14 1.79275 -0.00294 0.00000 0.00496 0.00526 1.79801 A15 1.98637 0.00157 0.00000 0.01089 0.01033 1.99670 A16 1.76959 0.00260 0.00000 -0.03456 -0.03468 1.73491 A17 1.64000 -0.00413 0.00000 -0.03667 -0.03628 1.60372 A18 1.79292 -0.00275 0.00000 0.00038 0.00057 1.79349 A19 2.06038 0.00149 0.00000 0.01809 0.01644 2.07682 A20 2.09756 -0.00069 0.00000 0.00913 0.00870 2.10626 A21 1.98641 0.00147 0.00000 0.01185 0.01115 1.99756 A22 2.11591 0.00048 0.00000 0.00281 0.00226 2.11817 A23 2.04272 0.00106 0.00000 -0.00130 -0.00106 2.04166 A24 2.07100 -0.00156 0.00000 -0.00438 -0.00412 2.06689 A25 1.82416 -0.00210 0.00000 0.03769 0.03771 1.86186 A26 1.69010 0.00414 0.00000 0.00266 0.00294 1.69304 A27 1.57167 0.00336 0.00000 0.02859 0.02858 1.60025 A28 2.06327 0.00273 0.00000 -0.01472 -0.01533 2.04794 A29 2.09889 -0.00315 0.00000 -0.00748 -0.00895 2.08994 A30 2.03985 -0.00197 0.00000 -0.00727 -0.00794 2.03191 D1 1.14510 -0.00184 0.00000 0.02919 0.02907 1.17417 D2 -1.62583 -0.00194 0.00000 0.03268 0.03261 -1.59322 D3 3.00056 0.00293 0.00000 0.04385 0.04364 3.04420 D4 0.22963 0.00283 0.00000 0.04734 0.04717 0.27680 D5 -0.57347 -0.00360 0.00000 -0.03182 -0.03137 -0.60484 D6 2.93878 -0.00370 0.00000 -0.02833 -0.02783 2.91095 D7 0.04614 -0.00049 0.00000 -0.03163 -0.03190 0.01425 D8 2.16723 0.00338 0.00000 -0.03518 -0.03555 2.13168 D9 -2.07236 0.00211 0.00000 -0.03849 -0.03923 -2.11158 D10 -2.05737 -0.00425 0.00000 -0.03657 -0.03641 -2.09378 D11 0.06372 -0.00037 0.00000 -0.04011 -0.04007 0.02365 D12 2.10732 -0.00165 0.00000 -0.04342 -0.04374 2.06358 D13 2.18291 -0.00292 0.00000 -0.03457 -0.03398 2.14893 D14 -1.97919 0.00095 0.00000 -0.03812 -0.03763 -2.01683 D15 0.06441 -0.00032 0.00000 -0.04143 -0.04131 0.02310 D16 -1.14280 -0.00064 0.00000 0.02942 0.02984 -1.11296 D17 0.62124 -0.00320 0.00000 -0.03279 -0.03296 0.58829 D18 -3.08722 0.00143 0.00000 0.04002 0.04032 -3.04689 D19 1.63402 -0.00108 0.00000 0.02591 0.02625 1.66027 D20 -2.88513 -0.00363 0.00000 -0.03630 -0.03654 -2.92167 D21 -0.31040 0.00099 0.00000 0.03650 0.03674 -0.27366 D22 0.01211 0.00041 0.00000 -0.01752 -0.01713 -0.00502 D23 2.10054 0.00134 0.00000 -0.01541 -0.01460 2.08594 D24 -2.16672 0.00119 0.00000 -0.01338 -0.01291 -2.17963 D25 -2.08896 -0.00071 0.00000 -0.01827 -0.01870 -2.10766 D26 -0.00053 0.00021 0.00000 -0.01615 -0.01617 -0.01670 D27 2.01539 0.00007 0.00000 -0.01413 -0.01448 2.00091 D28 2.17627 -0.00063 0.00000 -0.01846 -0.01854 2.15773 D29 -2.01849 0.00030 0.00000 -0.01635 -0.01601 -2.03450 D30 -0.00257 0.00015 0.00000 -0.01432 -0.01432 -0.01688 D31 1.12999 0.00070 0.00000 -0.01316 -0.01330 1.11670 D32 -1.66120 0.00105 0.00000 -0.00321 -0.00333 -1.66454 D33 -0.62920 0.00359 0.00000 0.04441 0.04481 -0.58438 D34 2.86279 0.00393 0.00000 0.05436 0.05477 2.91757 D35 3.08748 -0.00118 0.00000 -0.03308 -0.03328 3.05420 D36 0.29629 -0.00083 0.00000 -0.02313 -0.02332 0.27297 D37 -1.18738 0.00181 0.00000 0.00121 0.00123 -1.18615 D38 -3.04036 -0.00304 0.00000 -0.01964 -0.01936 -3.05972 D39 0.53610 0.00344 0.00000 0.05691 0.05664 0.59275 D40 1.59831 0.00197 0.00000 -0.00827 -0.00825 1.59006 D41 -0.25468 -0.00288 0.00000 -0.02912 -0.02884 -0.28352 D42 -2.96139 0.00361 0.00000 0.04744 0.04716 -2.91423 Item Value Threshold Converged? Maximum Force 0.016110 0.000450 NO RMS Force 0.003862 0.000300 NO Maximum Displacement 0.114152 0.001800 NO RMS Displacement 0.034449 0.001200 NO Predicted change in Energy=-5.000341D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.282314 0.447431 0.014396 2 6 0 -0.678295 -0.740876 -0.580482 3 6 0 -0.459045 -1.967220 0.005956 4 6 0 1.871409 -1.962813 -0.003386 5 6 0 2.091924 -0.738751 -0.597666 6 6 0 1.697650 0.441719 0.013620 7 1 0 1.911183 -2.036345 1.067052 8 1 0 2.108135 -2.873269 -0.520409 9 1 0 -0.491561 -2.058745 1.075162 10 1 0 -0.701284 -2.868839 -0.523920 11 1 0 -0.842131 -0.743159 -1.644670 12 1 0 2.256102 -0.734881 -1.662018 13 1 0 1.831126 1.352998 -0.540443 14 1 0 1.730008 0.524309 1.086257 15 1 0 -0.413633 1.345737 -0.560725 16 1 0 -0.312269 0.554970 1.085056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386634 0.000000 3 C 2.421124 1.376917 0.000000 4 C 3.232354 2.885682 2.330477 0.000000 5 C 2.723720 2.770272 2.894985 1.378450 0.000000 6 C 1.979972 2.719669 3.233323 2.410862 1.386589 7 H 3.476874 3.331367 2.597823 1.073697 2.118420 8 H 4.126415 3.509259 2.772795 1.073444 2.135977 9 H 2.729455 2.124337 1.073608 2.599249 3.348900 10 H 3.385700 2.128839 1.073483 2.776794 3.513506 11 H 2.117404 1.076728 2.090370 3.397745 3.115271 12 H 3.263706 3.127369 3.416551 2.099254 1.076947 13 H 2.365275 3.268502 4.070293 3.359264 2.108721 14 H 2.281280 3.190397 3.488083 2.719024 2.135860 15 H 1.074692 2.103423 3.361380 4.059377 3.259488 16 H 1.076464 2.141777 2.747261 3.506050 3.207087 6 7 8 9 10 6 C 0.000000 7 H 2.701132 0.000000 8 H 3.382724 1.805342 0.000000 9 H 3.488816 2.402863 3.157168 0.000000 10 H 4.123545 3.170050 2.809424 1.804798 0.000000 11 H 3.256432 4.075108 3.808596 3.041570 2.407163 12 H 2.122267 3.043123 2.428552 4.098100 3.820363 13 H 1.074817 3.752079 4.235383 4.432273 4.923137 14 H 1.076299 2.567127 3.777286 3.407002 4.474070 15 H 2.367411 4.415077 4.915378 3.777922 4.224541 16 H 2.280477 3.414525 4.493183 2.619876 3.802973 11 12 13 14 15 11 H 0.000000 12 H 3.098293 0.000000 13 H 3.572044 2.407857 0.000000 14 H 3.959841 3.068444 1.828416 0.000000 15 H 2.392077 3.559396 2.244862 2.825330 0.000000 16 H 3.068761 3.975759 2.805929 2.042508 1.828711 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 -0.980015 1.209015 0.185796 2 6 0 -1.383589 0.024437 -0.411411 3 6 0 -1.176865 -1.204070 0.175051 4 6 0 1.153563 -1.219119 0.174756 5 6 0 1.386597 0.003438 -0.417843 6 6 0 0.999820 1.186768 0.192699 7 1 0 1.188562 -1.293664 1.245290 8 1 0 1.384686 -2.131190 -0.341955 9 1 0 -1.214300 -1.296002 1.244061 10 1 0 -1.424562 -2.103296 -0.356365 11 1 0 -1.543302 0.024201 -1.476228 12 1 0 1.554937 0.006615 -1.481547 13 1 0 1.143051 2.097255 -0.360230 14 1 0 1.028698 1.268401 1.265509 15 1 0 -1.101594 2.108753 -0.389228 16 1 0 -1.013232 1.316117 1.256404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5382482 3.7297310 2.3738096 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7563158460 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Boat\JS_REACT_ANIT_QST3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000901 -0.000209 0.007582 Ang= 0.88 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724546. 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(RHF) = -231.603315039 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0016 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 0.029223446 0.018945032 0.001387343 2 6 -0.002263815 -0.045088558 0.002982475 3 6 -0.024780812 0.020595498 -0.007174070 4 6 0.025407684 0.021162607 -0.008223606 5 6 0.001808238 -0.045988268 0.003867602 6 6 -0.028828134 0.019791615 0.001502334 7 1 -0.008535345 -0.000076841 0.001148070 8 1 -0.003548427 0.000121881 -0.002119441 9 1 0.008306597 0.000606301 0.001131548 10 1 0.003716372 -0.000230184 -0.001782641 11 1 0.000118456 0.002505113 0.000277941 12 1 -0.000452469 0.002160876 0.000705497 13 1 0.008677729 0.002041730 0.005999883 14 1 0.011355037 0.000658226 -0.002892732 15 1 -0.008646199 0.002556755 0.006258913 16 1 -0.011558360 0.000238216 -0.003069114 ------------------------------------------------------------------- Cartesian Forces: Max 0.045988268 RMS 0.014126097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023996585 RMS 0.005908021 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06297 0.01314 0.01741 0.02412 0.02451 Eigenvalues --- 0.03685 0.04384 0.04689 0.05453 0.05656 Eigenvalues --- 0.05992 0.06200 0.06541 0.06941 0.07458 Eigenvalues --- 0.07546 0.07875 0.07908 0.08529 0.08871 Eigenvalues --- 0.09275 0.09579 0.11816 0.15015 0.15042 Eigenvalues --- 0.15817 0.19314 0.22103 0.36433 0.36437 Eigenvalues --- 0.36688 0.36697 0.36699 0.36705 0.36736 Eigenvalues --- 0.36737 0.36738 0.36741 0.43707 0.44437 Eigenvalues --- 0.46391 0.489351000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D42 D6 R13 1 0.59775 -0.50535 0.14436 -0.13313 0.12943 D39 R1 A5 D33 D3 1 0.12931 0.12674 0.12471 0.12324 0.12191 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01010 0.12674 0.02690 -0.06297 2 R2 -0.50125 -0.50535 -0.00193 0.01314 3 R3 0.00279 0.00246 -0.00181 0.01741 4 R4 0.00224 0.00317 0.00068 0.02412 5 R5 -0.01842 -0.11657 -0.00024 0.02451 6 R6 0.00093 -0.00059 -0.00087 0.03685 7 R7 0.70204 0.59775 0.00162 0.04384 8 R8 0.00000 -0.00238 -0.00361 0.04689 9 R9 -0.00043 -0.00076 -0.00811 0.05453 10 R10 -0.00741 -0.11941 0.00169 0.05656 11 R11 -0.00001 -0.00173 -0.00165 0.05992 12 R12 -0.00043 -0.00143 -0.00035 0.06200 13 R13 0.01467 0.12943 -0.00006 0.06541 14 R14 0.00092 0.00028 -0.00048 0.06941 15 R15 0.00279 0.00314 -0.00139 0.07458 16 R16 0.00226 0.00271 0.01184 0.07546 17 A1 0.09120 0.09096 -0.00011 0.07875 18 A2 -0.07562 -0.04115 0.00473 0.07908 19 A3 0.03490 -0.05685 0.00008 0.08529 20 A4 -0.13402 0.01239 0.00013 0.08871 21 A5 0.01415 0.12471 0.00889 0.09275 22 A6 0.05664 -0.01510 -0.01076 0.09579 23 A7 0.01339 0.00829 0.00534 0.11816 24 A8 0.02305 -0.00786 0.00264 0.15015 25 A9 -0.03128 0.00360 0.00083 0.15042 26 A10 -0.14310 -0.10349 -0.00008 0.15817 27 A11 0.04831 0.03864 0.00047 0.19314 28 A12 0.01896 0.02676 0.00417 0.22103 29 A13 0.01207 -0.08927 -0.00036 0.36433 30 A14 0.05409 0.02058 -0.00074 0.36437 31 A15 -0.02729 0.01684 0.00002 0.36688 32 A16 -0.13164 -0.10658 -0.00017 0.36697 33 A17 0.01018 -0.08288 -0.00051 0.36699 34 A18 0.04977 0.01384 -0.00365 0.36705 35 A19 0.08869 0.03264 -0.00020 0.36736 36 A20 -0.02252 0.03392 -0.00006 0.36737 37 A21 -0.02640 0.01738 -0.00005 0.36738 38 A22 -0.02442 0.00941 -0.00051 0.36741 39 A23 -0.00990 0.00366 0.00029 0.43707 40 A24 0.04026 -0.00845 -0.04268 0.44437 41 A25 0.10224 0.08941 0.00017 0.46391 42 A26 -0.14683 0.02217 0.00177 0.48935 43 A27 0.01981 0.11884 0.000001000.00000 44 A28 -0.06128 -0.04567 0.000001000.00000 45 A29 0.01814 -0.05173 0.000001000.00000 46 A30 0.05719 -0.01727 0.000001000.00000 47 D1 0.09914 0.06952 0.000001000.00000 48 D2 0.08979 0.05652 0.000001000.00000 49 D3 -0.04202 0.12191 0.000001000.00000 50 D4 -0.05138 0.10891 0.000001000.00000 51 D5 0.00672 -0.12013 0.000001000.00000 52 D6 -0.00263 -0.13313 0.000001000.00000 53 D7 0.01899 -0.02187 0.000001000.00000 54 D8 -0.07716 -0.03323 0.000001000.00000 55 D9 -0.03025 -0.03045 0.000001000.00000 56 D10 0.12819 -0.01140 0.000001000.00000 57 D11 0.03204 -0.02276 0.000001000.00000 58 D12 0.07895 -0.01998 0.000001000.00000 59 D13 0.08147 -0.01664 0.000001000.00000 60 D14 -0.01468 -0.02800 0.000001000.00000 61 D15 0.03223 -0.02522 0.000001000.00000 62 D16 0.02217 0.04834 0.000001000.00000 63 D17 -0.03760 -0.10913 0.000001000.00000 64 D18 0.04621 0.08327 0.000001000.00000 65 D19 0.04206 0.05882 0.000001000.00000 66 D20 -0.01771 -0.09865 0.000001000.00000 67 D21 0.06610 0.09375 0.000001000.00000 68 D22 -0.02192 -0.01994 0.000001000.00000 69 D23 0.05340 -0.01811 0.000001000.00000 70 D24 0.03599 -0.02023 0.000001000.00000 71 D25 -0.05469 -0.02750 0.000001000.00000 72 D26 0.02063 -0.02567 0.000001000.00000 73 D27 0.00322 -0.02778 0.000001000.00000 74 D28 -0.03774 -0.02367 0.000001000.00000 75 D29 0.03758 -0.02184 0.000001000.00000 76 D30 0.02017 -0.02395 0.000001000.00000 77 D31 -0.00701 -0.02763 0.000001000.00000 78 D32 -0.03373 -0.04002 0.000001000.00000 79 D33 0.03627 0.12324 0.000001000.00000 80 D34 0.00956 0.11084 0.000001000.00000 81 D35 -0.04689 -0.07135 0.000001000.00000 82 D36 -0.07361 -0.08375 0.000001000.00000 83 D37 -0.11371 -0.05246 0.000001000.00000 84 D38 0.02991 -0.11464 0.000001000.00000 85 D39 -0.01545 0.12931 0.000001000.00000 86 D40 -0.09685 -0.03741 0.000001000.00000 87 D41 0.04676 -0.09959 0.000001000.00000 88 D42 0.00140 0.14436 0.000001000.00000 RFO step: Lambda0=9.928287593D-03 Lambda=-9.88336370D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.669 Iteration 1 RMS(Cart)= 0.04446690 RMS(Int)= 0.00190063 Iteration 2 RMS(Cart)= 0.00273155 RMS(Int)= 0.00014635 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00014635 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62036 0.02313 0.00000 -0.00361 -0.00354 2.61682 R2 3.74160 -0.00039 0.00000 0.17341 0.17342 3.91502 R3 2.03087 -0.00016 0.00000 -0.00115 -0.00115 2.02973 R4 2.03422 -0.00271 0.00000 -0.00315 -0.00315 2.03107 R5 2.60200 -0.02297 0.00000 0.00025 0.00025 2.60224 R6 2.03472 -0.00030 0.00000 -0.00033 -0.00033 2.03439 R7 4.40396 0.00627 0.00000 -0.21749 -0.21750 4.18647 R8 2.02883 0.00082 0.00000 0.00068 0.00068 2.02950 R9 2.02859 0.00023 0.00000 0.00023 0.00023 2.02882 R10 2.60489 -0.02400 0.00000 -0.00111 -0.00110 2.60379 R11 2.02899 0.00083 0.00000 0.00067 0.00067 2.02966 R12 2.02851 0.00013 0.00000 0.00024 0.00024 2.02875 R13 2.62027 0.02350 0.00000 -0.00394 -0.00401 2.61627 R14 2.03513 -0.00076 0.00000 -0.00088 -0.00088 2.03426 R15 2.03111 -0.00028 0.00000 -0.00131 -0.00131 2.02980 R16 2.03391 -0.00249 0.00000 -0.00304 -0.00304 2.03087 A1 1.85764 -0.00180 0.00000 -0.03190 -0.03187 1.82578 A2 2.03962 0.00133 0.00000 0.03010 0.03038 2.07001 A3 2.09944 -0.00455 0.00000 -0.01230 -0.01265 2.08678 A4 1.69551 0.00620 0.00000 0.03256 0.03272 1.72824 A5 1.59931 0.00697 0.00000 -0.00476 -0.00527 1.59404 A6 2.03237 -0.00243 0.00000 -0.01648 -0.01643 2.01594 A7 2.13538 0.00147 0.00000 -0.00593 -0.00595 2.12943 A8 2.05927 -0.00248 0.00000 -0.00639 -0.00635 2.05293 A9 2.03006 0.00124 0.00000 0.01053 0.01050 2.04056 A10 1.72727 0.00102 0.00000 0.04589 0.04593 1.77321 A11 2.08894 0.00169 0.00000 -0.00527 -0.00537 2.08357 A12 2.09658 -0.00004 0.00000 -0.00538 -0.00511 2.09147 A13 1.60524 -0.00459 0.00000 -0.01067 -0.01059 1.59465 A14 1.79801 -0.00295 0.00000 -0.02513 -0.02518 1.77283 A15 1.99670 0.00138 0.00000 0.00480 0.00454 2.00124 A16 1.73491 0.00084 0.00000 0.04210 0.04213 1.77704 A17 1.60372 -0.00480 0.00000 -0.01070 -0.01085 1.59287 A18 1.79349 -0.00266 0.00000 -0.02239 -0.02227 1.77121 A19 2.07682 0.00187 0.00000 0.00097 0.00099 2.07781 A20 2.10626 -0.00006 0.00000 -0.00991 -0.00978 2.09648 A21 1.99756 0.00130 0.00000 0.00399 0.00378 2.00134 A22 2.11817 0.00198 0.00000 0.00207 0.00208 2.12025 A23 2.04166 0.00073 0.00000 0.00534 0.00532 2.04698 A24 2.06689 -0.00245 0.00000 -0.01006 -0.01009 2.05680 A25 1.86186 -0.00192 0.00000 -0.03286 -0.03299 1.82887 A26 1.69304 0.00610 0.00000 0.03376 0.03395 1.72699 A27 1.60025 0.00708 0.00000 -0.00640 -0.00673 1.59353 A28 2.04794 0.00146 0.00000 0.02657 0.02692 2.07486 A29 2.08994 -0.00468 0.00000 -0.00879 -0.00919 2.08075 A30 2.03191 -0.00241 0.00000 -0.01576 -0.01573 2.01618 D1 1.17417 -0.00083 0.00000 -0.02804 -0.02791 1.14626 D2 -1.59322 -0.00178 0.00000 -0.02477 -0.02468 -1.61791 D3 3.04420 0.00619 0.00000 0.00565 0.00564 3.04984 D4 0.27680 0.00524 0.00000 0.00892 0.00887 0.28568 D5 -0.60484 -0.00631 0.00000 0.00409 0.00393 -0.60091 D6 2.91095 -0.00727 0.00000 0.00737 0.00716 2.91811 D7 0.01425 -0.00028 0.00000 -0.00656 -0.00655 0.00769 D8 2.13168 0.00329 0.00000 0.02615 0.02589 2.15757 D9 -2.11158 0.00252 0.00000 0.01243 0.01215 -2.09944 D10 -2.09378 -0.00374 0.00000 -0.04275 -0.04250 -2.13628 D11 0.02365 -0.00017 0.00000 -0.01004 -0.01005 0.01360 D12 2.06358 -0.00095 0.00000 -0.02375 -0.02380 2.03978 D13 2.14893 -0.00296 0.00000 -0.02844 -0.02817 2.12075 D14 -2.01683 0.00061 0.00000 0.00426 0.00427 -2.01256 D15 0.02310 -0.00017 0.00000 -0.00945 -0.00947 0.01362 D16 -1.11296 -0.00086 0.00000 -0.00928 -0.00931 -1.12227 D17 0.58829 -0.00525 0.00000 0.00429 0.00422 0.59251 D18 -3.04689 0.00206 0.00000 -0.00777 -0.00782 -3.05472 D19 1.66027 -0.00067 0.00000 -0.01582 -0.01586 1.64441 D20 -2.92167 -0.00506 0.00000 -0.00225 -0.00233 -2.92399 D21 -0.27366 0.00225 0.00000 -0.01431 -0.01437 -0.28803 D22 -0.00502 0.00015 0.00000 0.00271 0.00265 -0.00237 D23 2.08594 0.00116 0.00000 0.00705 0.00703 2.09298 D24 -2.17963 0.00084 0.00000 0.00508 0.00524 -2.17439 D25 -2.10766 -0.00078 0.00000 0.00416 0.00412 -2.10355 D26 -0.01670 0.00023 0.00000 0.00851 0.00850 -0.00820 D27 2.00091 -0.00009 0.00000 0.00654 0.00671 2.00763 D28 2.15773 -0.00052 0.00000 0.00584 0.00557 2.16330 D29 -2.03450 0.00049 0.00000 0.01019 0.00996 -2.02454 D30 -0.01688 0.00017 0.00000 0.00822 0.00817 -0.00871 D31 1.11670 0.00077 0.00000 0.00723 0.00719 1.12389 D32 -1.66454 0.00048 0.00000 0.01743 0.01744 -1.64710 D33 -0.58438 0.00545 0.00000 -0.00494 -0.00501 -0.58940 D34 2.91757 0.00516 0.00000 0.00525 0.00523 2.92280 D35 3.05420 -0.00195 0.00000 0.00508 0.00502 3.05922 D36 0.27297 -0.00224 0.00000 0.01528 0.01526 0.28823 D37 -1.18615 0.00064 0.00000 0.03362 0.03345 -1.15270 D38 -3.05972 -0.00629 0.00000 0.00061 0.00063 -3.05909 D39 0.59275 0.00610 0.00000 0.00073 0.00082 0.59357 D40 1.59006 0.00159 0.00000 0.02639 0.02624 1.61629 D41 -0.28352 -0.00534 0.00000 -0.00662 -0.00658 -0.29010 D42 -2.91423 0.00704 0.00000 -0.00649 -0.00639 -2.92063 Item Value Threshold Converged? Maximum Force 0.023997 0.000450 NO RMS Force 0.005908 0.000300 NO Maximum Displacement 0.159077 0.001800 NO RMS Displacement 0.046208 0.001200 NO Predicted change in Energy= 1.333776D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.328289 0.451960 0.007152 2 6 0 -0.680403 -0.749435 -0.584652 3 6 0 -0.400787 -1.962574 0.003880 4 6 0 1.814584 -1.960795 -0.002944 5 6 0 2.093952 -0.748853 -0.595956 6 6 0 1.743446 0.448050 0.005144 7 1 0 1.841653 -2.035876 1.068138 8 1 0 2.027444 -2.876229 -0.521811 9 1 0 -0.423043 -2.046463 1.074335 10 1 0 -0.617104 -2.873532 -0.521467 11 1 0 -0.850804 -0.751222 -1.647631 12 1 0 2.263113 -0.747021 -1.659063 13 1 0 1.911748 1.365186 -0.528028 14 1 0 1.769055 0.524138 1.076833 15 1 0 -0.495505 1.362187 -0.537994 16 1 0 -0.352055 0.542743 1.077844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384763 0.000000 3 C 2.415624 1.377047 0.000000 4 C 3.226979 2.833855 2.215382 0.000000 5 C 2.770008 2.774377 2.838423 1.377866 0.000000 6 C 2.071740 2.767106 3.226274 2.409909 1.384468 7 H 3.467516 3.278324 2.483255 1.074051 2.118795 8 H 4.111706 3.443782 2.647154 1.073570 2.129707 9 H 2.718451 2.121498 1.073968 2.484923 3.287693 10 H 3.379608 2.125979 1.073605 2.648596 3.445233 11 H 2.111629 1.076551 2.096992 3.357433 3.126917 12 H 3.305933 3.133472 3.367389 2.101703 1.076483 13 H 2.477532 3.345755 4.087142 3.368576 2.122963 14 H 2.355479 3.222168 3.470328 2.709775 2.127037 15 H 1.074085 2.120215 3.369960 4.082279 3.341427 16 H 1.074796 2.131063 2.726240 3.482833 3.233075 6 7 8 9 10 6 C 0.000000 7 H 2.703607 0.000000 8 H 3.377746 1.807940 0.000000 9 H 3.472670 2.264729 3.039914 0.000000 10 H 4.108822 3.045323 2.644549 1.807839 0.000000 11 H 3.301523 4.034236 3.750659 3.044622 2.413931 12 H 2.113725 3.045719 2.425368 4.046659 3.756571 13 H 1.074121 3.757643 4.242998 4.433753 4.935774 14 H 1.074691 2.561058 3.766287 3.378356 4.448873 15 H 2.478618 4.425923 4.932515 3.771439 4.237496 16 H 2.356009 3.385516 4.462094 2.590181 3.781399 11 12 13 14 15 11 H 0.000000 12 H 3.113941 0.000000 13 H 3.655733 2.421594 0.000000 14 H 3.989098 3.056970 1.817499 0.000000 15 H 2.413302 3.649044 2.407275 2.904862 0.000000 16 H 3.057990 3.999156 2.894830 2.121192 1.817416 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 -1.034074 1.207224 0.180605 2 6 0 -1.386380 0.006303 -0.412046 3 6 0 -1.110369 -1.207193 0.177449 4 6 0 1.105013 -1.208907 0.176987 5 6 0 1.387992 0.002511 -0.415384 6 6 0 1.037650 1.200049 0.184546 7 1 0 1.128888 -1.283881 1.248152 8 1 0 1.317919 -2.124747 -0.341143 9 1 0 -1.135830 -1.290899 1.247847 10 1 0 -1.326612 -2.117882 -0.348393 11 1 0 -1.553732 0.004637 -1.475509 12 1 0 1.560208 0.003929 -1.478001 13 1 0 1.208927 2.116844 -0.348264 14 1 0 1.060302 1.276245 1.256294 15 1 0 -1.198289 2.117637 -0.365142 16 1 0 -1.060771 1.298193 1.251212 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350236 3.7596586 2.3822039 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9088990138 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Boat\JS_REACT_ANIT_QST3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001350 -0.000229 -0.003366 Ang= 0.42 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602995680 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0016 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 0.013971928 0.007687340 0.000026544 2 6 -0.000701551 -0.017179183 0.001054570 3 6 -0.011392661 0.007356802 -0.002532086 4 6 0.011643731 0.007608786 -0.002956751 5 6 0.000437797 -0.017852934 0.001570912 6 6 -0.013804767 0.008253105 0.000232902 7 1 -0.003548389 0.000099041 0.000292048 8 1 -0.001513395 -0.000022645 -0.000831574 9 1 0.003501956 0.000389695 0.000336739 10 1 0.001598313 -0.000198037 -0.000623361 11 1 -0.000054840 0.001169318 0.000133032 12 1 -0.000055317 0.000935968 0.000230931 13 1 0.003844245 0.000623351 0.002503206 14 1 0.005108254 0.000322336 -0.001002016 15 1 -0.003873264 0.000841883 0.002672037 16 1 -0.005162040 -0.000034826 -0.001107134 ------------------------------------------------------------------- Cartesian Forces: Max 0.017852934 RMS 0.005874671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009528905 RMS 0.002362625 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06099 0.01298 0.01825 0.02425 0.02455 Eigenvalues --- 0.03619 0.04383 0.04685 0.05330 0.05499 Eigenvalues --- 0.05593 0.06351 0.06618 0.06887 0.07305 Eigenvalues --- 0.07517 0.07982 0.08019 0.08364 0.08805 Eigenvalues --- 0.08817 0.09735 0.11732 0.14974 0.15007 Eigenvalues --- 0.15884 0.19307 0.22135 0.36433 0.36437 Eigenvalues --- 0.36682 0.36697 0.36699 0.36701 0.36736 Eigenvalues --- 0.36737 0.36737 0.36738 0.43682 0.44081 Eigenvalues --- 0.46391 0.489101000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D42 D39 D6 1 0.58748 -0.50502 0.14605 0.13324 -0.13128 R13 D33 A5 R1 D3 1 0.12881 0.12731 0.12653 0.12635 0.12619 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01212 0.12635 0.01247 -0.06099 2 R2 -0.51898 -0.50502 0.00065 0.01298 3 R3 0.00261 0.00220 -0.00058 0.01825 4 R4 0.00214 0.00339 0.00015 0.02425 5 R5 -0.01664 -0.11850 -0.00015 0.02455 6 R6 0.00078 -0.00042 -0.00106 0.03619 7 R7 0.68573 0.58748 -0.00062 0.04383 8 R8 -0.00022 -0.00259 -0.00134 0.04685 9 R9 -0.00064 -0.00111 -0.00370 0.05330 10 R10 -0.00712 -0.12115 -0.00011 0.05499 11 R11 -0.00023 -0.00183 0.00056 0.05593 12 R12 -0.00063 -0.00182 -0.00011 0.06351 13 R13 0.01545 0.12881 -0.00008 0.06618 14 R14 0.00078 0.00029 -0.00013 0.06887 15 R15 0.00261 0.00291 0.00211 0.07305 16 R16 0.00214 0.00280 0.00374 0.07517 17 A1 0.09153 0.09040 -0.00046 0.07982 18 A2 -0.08033 -0.03758 0.00187 0.08019 19 A3 0.03771 -0.05690 0.00010 0.08364 20 A4 -0.13300 0.01197 0.00172 0.08805 21 A5 0.01785 0.12653 0.00448 0.08817 22 A6 0.05731 -0.01805 -0.00361 0.09735 23 A7 0.01927 0.00593 0.00159 0.11732 24 A8 0.01973 -0.00755 0.00119 0.14974 25 A9 -0.03413 0.00522 0.00028 0.15007 26 A10 -0.14397 -0.10051 -0.00011 0.15884 27 A11 0.05138 0.04050 0.00012 0.19307 28 A12 0.01530 0.02914 0.00146 0.22135 29 A13 0.01206 -0.09568 -0.00013 0.36433 30 A14 0.05383 0.01745 -0.00025 0.36437 31 A15 -0.02547 0.01761 -0.00018 0.36682 32 A16 -0.13449 -0.10429 0.00021 0.36697 33 A17 0.01136 -0.08803 -0.00021 0.36699 34 A18 0.05001 0.00961 -0.00132 0.36701 35 A19 0.09625 0.03521 -0.00013 0.36736 36 A20 -0.03008 0.03583 0.00004 0.36737 37 A21 -0.02491 0.01812 -0.00001 0.36737 38 A22 -0.01169 0.00815 -0.00006 0.36738 39 A23 -0.01656 0.00476 0.00009 0.43682 40 A24 0.03380 -0.00896 -0.01577 0.44081 41 A25 0.09933 0.09033 0.00027 0.46391 42 A26 -0.14350 0.02251 0.00152 0.48910 43 A27 0.02303 0.11892 0.000001000.00000 44 A28 -0.06792 -0.04380 0.000001000.00000 45 A29 0.02359 -0.05044 0.000001000.00000 46 A30 0.05761 -0.01986 0.000001000.00000 47 D1 0.09733 0.06862 0.000001000.00000 48 D2 0.08999 0.05684 0.000001000.00000 49 D3 -0.04250 0.12619 0.000001000.00000 50 D4 -0.04983 0.11441 0.000001000.00000 51 D5 0.00501 -0.11950 0.000001000.00000 52 D6 -0.00233 -0.13128 0.000001000.00000 53 D7 0.01528 -0.02553 0.000001000.00000 54 D8 -0.08332 -0.03150 0.000001000.00000 55 D9 -0.03510 -0.02723 0.000001000.00000 56 D10 0.12531 -0.02166 0.000001000.00000 57 D11 0.02671 -0.02764 0.000001000.00000 58 D12 0.07493 -0.02337 0.000001000.00000 59 D13 0.07740 -0.02833 0.000001000.00000 60 D14 -0.02120 -0.03431 0.000001000.00000 61 D15 0.02702 -0.03004 0.000001000.00000 62 D16 0.02378 0.05120 0.000001000.00000 63 D17 -0.03329 -0.11050 0.000001000.00000 64 D18 0.05020 0.08641 0.000001000.00000 65 D19 0.04194 0.06030 0.000001000.00000 66 D20 -0.01512 -0.10140 0.000001000.00000 67 D21 0.06836 0.09551 0.000001000.00000 68 D22 -0.01907 -0.02317 0.000001000.00000 69 D23 0.06345 -0.02452 0.000001000.00000 70 D24 0.04660 -0.02548 0.000001000.00000 71 D25 -0.05380 -0.02597 0.000001000.00000 72 D26 0.02872 -0.02732 0.000001000.00000 73 D27 0.01187 -0.02827 0.000001000.00000 74 D28 -0.03717 -0.02344 0.000001000.00000 75 D29 0.04535 -0.02479 0.000001000.00000 76 D30 0.02850 -0.02574 0.000001000.00000 77 D31 -0.00741 -0.02800 0.000001000.00000 78 D32 -0.03122 -0.03794 0.000001000.00000 79 D33 0.03067 0.12731 0.000001000.00000 80 D34 0.00686 0.11737 0.000001000.00000 81 D35 -0.05310 -0.07322 0.000001000.00000 82 D36 -0.07691 -0.08316 0.000001000.00000 83 D37 -0.10975 -0.04686 0.000001000.00000 84 D38 0.03246 -0.11509 0.000001000.00000 85 D39 -0.01231 0.13324 0.000001000.00000 86 D40 -0.09611 -0.03405 0.000001000.00000 87 D41 0.04610 -0.10228 0.000001000.00000 88 D42 0.00133 0.14605 0.000001000.00000 RFO step: Lambda0=2.452672282D-03 Lambda=-1.66567330D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03338274 RMS(Int)= 0.00033050 Iteration 2 RMS(Cart)= 0.00055501 RMS(Int)= 0.00007828 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61682 0.00906 0.00000 -0.00871 -0.00866 2.60816 R2 3.91502 -0.00128 0.00000 0.12603 0.12604 4.04106 R3 2.02973 -0.00004 0.00000 -0.00074 -0.00074 2.02899 R4 2.03107 -0.00099 0.00000 -0.00191 -0.00191 2.02916 R5 2.60224 -0.00840 0.00000 0.00834 0.00833 2.61057 R6 2.03439 -0.00012 0.00000 -0.00027 -0.00027 2.03412 R7 4.18647 0.00339 0.00000 -0.16919 -0.16919 4.01727 R8 2.02950 0.00023 0.00000 0.00013 0.00013 2.02963 R9 2.02882 0.00015 0.00000 0.00051 0.00051 2.02933 R10 2.60379 -0.00896 0.00000 0.00709 0.00710 2.61089 R11 2.02966 0.00019 0.00000 -0.00012 -0.00012 2.02955 R12 2.02875 0.00012 0.00000 0.00060 0.00060 2.02936 R13 2.61627 0.00953 0.00000 -0.00810 -0.00816 2.60811 R14 2.03426 -0.00024 0.00000 -0.00030 -0.00030 2.03396 R15 2.02980 -0.00011 0.00000 -0.00096 -0.00096 2.02884 R16 2.03087 -0.00085 0.00000 -0.00157 -0.00157 2.02930 A1 1.82578 -0.00040 0.00000 -0.02125 -0.02121 1.80456 A2 2.07001 0.00038 0.00000 0.02024 0.02032 2.09032 A3 2.08678 -0.00189 0.00000 -0.00780 -0.00799 2.07880 A4 1.72824 0.00256 0.00000 0.02359 0.02365 1.75189 A5 1.59404 0.00296 0.00000 -0.00749 -0.00775 1.58628 A6 2.01594 -0.00102 0.00000 -0.01064 -0.01057 2.00537 A7 2.12943 0.00050 0.00000 -0.00564 -0.00558 2.12385 A8 2.05293 -0.00112 0.00000 -0.00486 -0.00487 2.04806 A9 2.04056 0.00071 0.00000 0.00875 0.00868 2.04925 A10 1.77321 0.00026 0.00000 0.03535 0.03535 1.80856 A11 2.08357 0.00073 0.00000 -0.00750 -0.00765 2.07592 A12 2.09147 0.00017 0.00000 -0.00169 -0.00161 2.08985 A13 1.59465 -0.00201 0.00000 -0.00296 -0.00285 1.59181 A14 1.77283 -0.00113 0.00000 -0.01689 -0.01695 1.75588 A15 2.00124 0.00048 0.00000 0.00075 0.00065 2.00189 A16 1.77704 0.00016 0.00000 0.03299 0.03301 1.81005 A17 1.59287 -0.00205 0.00000 -0.00315 -0.00321 1.58966 A18 1.77121 -0.00099 0.00000 -0.01383 -0.01376 1.75745 A19 2.07781 0.00077 0.00000 -0.00149 -0.00160 2.07621 A20 2.09648 0.00014 0.00000 -0.00735 -0.00733 2.08915 A21 2.00134 0.00047 0.00000 0.00052 0.00044 2.00179 A22 2.12025 0.00075 0.00000 0.00213 0.00206 2.12231 A23 2.04698 0.00038 0.00000 0.00287 0.00289 2.04987 A24 2.05680 -0.00104 0.00000 -0.00779 -0.00778 2.04901 A25 1.82887 -0.00059 0.00000 -0.02366 -0.02372 1.80515 A26 1.72699 0.00253 0.00000 0.02296 0.02304 1.75003 A27 1.59353 0.00308 0.00000 -0.00679 -0.00689 1.58664 A28 2.07486 0.00048 0.00000 0.01749 0.01767 2.09253 A29 2.08075 -0.00191 0.00000 -0.00362 -0.00387 2.07688 A30 2.01618 -0.00106 0.00000 -0.01081 -0.01077 2.00541 D1 1.14626 -0.00028 0.00000 -0.02491 -0.02488 1.12138 D2 -1.61791 -0.00067 0.00000 -0.02151 -0.02151 -1.63942 D3 3.04984 0.00278 0.00000 -0.00067 -0.00067 3.04918 D4 0.28568 0.00240 0.00000 0.00273 0.00271 0.28838 D5 -0.60091 -0.00292 0.00000 0.00021 0.00013 -0.60079 D6 2.91811 -0.00330 0.00000 0.00361 0.00350 2.92161 D7 0.00769 -0.00013 0.00000 -0.00158 -0.00163 0.00607 D8 2.15757 0.00124 0.00000 0.01865 0.01850 2.17607 D9 -2.09944 0.00099 0.00000 0.00873 0.00854 -2.09090 D10 -2.13628 -0.00147 0.00000 -0.02586 -0.02578 -2.16205 D11 0.01360 -0.00009 0.00000 -0.00563 -0.00565 0.00795 D12 2.03978 -0.00034 0.00000 -0.01554 -0.01561 2.02417 D13 2.12075 -0.00125 0.00000 -0.01607 -0.01592 2.10483 D14 -2.01256 0.00012 0.00000 0.00416 0.00421 -2.00835 D15 0.01362 -0.00013 0.00000 -0.00575 -0.00576 0.00787 D16 -1.12227 -0.00016 0.00000 -0.00660 -0.00658 -1.12885 D17 0.59251 -0.00217 0.00000 0.00890 0.00882 0.60133 D18 -3.05472 0.00098 0.00000 -0.00946 -0.00949 -3.06421 D19 1.64441 -0.00015 0.00000 -0.01272 -0.01272 1.63169 D20 -2.92399 -0.00216 0.00000 0.00277 0.00269 -2.92131 D21 -0.28803 0.00099 0.00000 -0.01558 -0.01563 -0.30366 D22 -0.00237 0.00008 0.00000 0.00727 0.00727 0.00490 D23 2.09298 0.00038 0.00000 0.00977 0.00985 2.10282 D24 -2.17439 0.00025 0.00000 0.00789 0.00798 -2.16641 D25 -2.10355 -0.00020 0.00000 0.01052 0.01043 -2.09312 D26 -0.00820 0.00010 0.00000 0.01302 0.01301 0.00481 D27 2.00763 -0.00003 0.00000 0.01113 0.01114 2.01877 D28 2.16330 -0.00008 0.00000 0.01255 0.01242 2.17572 D29 -2.02454 0.00022 0.00000 0.01504 0.01500 -2.00954 D30 -0.00871 0.00010 0.00000 0.01316 0.01313 0.00442 D31 1.12389 0.00013 0.00000 -0.00057 -0.00061 1.12328 D32 -1.64710 0.00006 0.00000 0.00950 0.00948 -1.63761 D33 -0.58940 0.00223 0.00000 -0.01592 -0.01594 -0.60534 D34 2.92280 0.00216 0.00000 -0.00585 -0.00585 2.91695 D35 3.05922 -0.00093 0.00000 0.00214 0.00209 3.06130 D36 0.28823 -0.00100 0.00000 0.01220 0.01218 0.30041 D37 -1.15270 0.00019 0.00000 0.02651 0.02642 -1.12628 D38 -3.05909 -0.00277 0.00000 0.00589 0.00588 -3.05321 D39 0.59357 0.00283 0.00000 0.00246 0.00247 0.59603 D40 1.61629 0.00055 0.00000 0.01857 0.01850 1.63479 D41 -0.29010 -0.00241 0.00000 -0.00205 -0.00204 -0.29214 D42 -2.92063 0.00319 0.00000 -0.00548 -0.00545 -2.92608 Item Value Threshold Converged? Maximum Force 0.009529 0.000450 NO RMS Force 0.002363 0.000300 NO Maximum Displacement 0.115577 0.001800 NO RMS Displacement 0.033400 0.001200 NO Predicted change in Energy= 4.254375D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.361701 0.453266 -0.000627 2 6 0 -0.682385 -0.753823 -0.587986 3 6 0 -0.355546 -1.958442 0.004033 4 6 0 1.770284 -1.960050 -0.004500 5 6 0 2.096255 -0.753324 -0.593094 6 6 0 1.776732 0.450744 0.001000 7 1 0 1.794779 -2.039756 1.066249 8 1 0 1.966776 -2.877293 -0.527275 9 1 0 -0.373869 -2.032964 1.075323 10 1 0 -0.555943 -2.877940 -0.513241 11 1 0 -0.859888 -0.755418 -1.649657 12 1 0 2.271529 -0.750596 -1.655046 13 1 0 1.969611 1.370973 -0.517288 14 1 0 1.793014 0.523171 1.072290 15 1 0 -0.553596 1.369560 -0.526368 16 1 0 -0.379049 0.534156 1.069966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380179 0.000000 3 C 2.411721 1.381454 0.000000 4 C 3.220166 2.794821 2.125848 0.000000 5 C 2.801504 2.778644 2.796461 1.381625 0.000000 6 C 2.138435 2.800918 3.217265 2.410809 1.380153 7 H 3.464649 3.244450 2.399753 1.073990 2.121135 8 H 4.097779 3.395712 2.553381 1.073889 2.128930 9 H 2.709087 2.120843 1.074035 2.401817 3.243856 10 H 3.376009 2.129189 1.073875 2.551994 3.399194 11 H 2.104379 1.076409 2.106257 3.327986 3.139285 12 H 3.334710 3.140738 3.333610 2.106734 1.076323 13 H 2.558152 3.398947 4.094281 3.376151 2.129418 14 H 2.408077 3.242658 3.451940 2.706729 2.120118 15 H 1.073695 2.128177 3.375817 4.093784 3.395997 16 H 1.073784 2.121251 2.711053 3.463405 3.248153 6 7 8 9 10 6 C 0.000000 7 H 2.708814 0.000000 8 H 3.375059 1.808416 0.000000 9 H 3.456596 2.168678 2.959701 0.000000 10 H 4.097066 2.953512 2.522758 1.808499 0.000000 11 H 3.336355 4.009106 3.708386 3.048582 2.426711 12 H 2.104883 3.048716 2.426434 4.012170 3.718052 13 H 1.073614 3.764470 4.248279 4.428893 4.942844 14 H 1.073860 2.562936 3.761909 3.351003 4.427083 15 H 2.559837 4.435620 4.938424 3.764954 4.247521 16 H 2.407704 3.369060 4.437573 2.567130 3.765665 11 12 13 14 15 11 H 0.000000 12 H 3.131426 0.000000 13 H 3.716163 2.426253 0.000000 14 H 4.010197 3.047921 1.810170 0.000000 15 H 2.423040 3.708141 2.523224 2.962880 0.000000 16 H 3.048041 4.012710 2.955647 2.172093 1.810151 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 -1.074046 1.202643 0.175627 2 6 0 -1.388926 -0.005659 -0.412379 3 6 0 -1.058406 -1.209023 0.180148 4 6 0 1.067427 -1.202262 0.175413 5 6 0 1.389695 0.005779 -0.412523 6 6 0 1.064374 1.208538 0.181074 7 1 0 1.090323 -1.281946 1.246198 8 1 0 1.268461 -2.118689 -0.347067 9 1 0 -1.078348 -1.283690 1.251398 10 1 0 -1.254257 -2.129267 -0.337540 11 1 0 -1.564525 -0.007879 -1.474366 12 1 0 1.566854 0.009269 -1.474160 13 1 0 1.254555 2.129555 -0.336812 14 1 0 1.078458 1.280955 1.252396 15 1 0 -1.268607 2.118210 -0.350399 16 1 0 -1.093625 1.283389 1.246192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5394569 3.7792242 2.3887347 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1343035416 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Boat\JS_REACT_ANIT_QST3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000513 -0.000224 -0.002737 Ang= 0.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602729033 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0016 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 -0.000690485 -0.000406309 -0.000428089 2 6 -0.000193642 0.001841807 -0.000659853 3 6 0.001860229 -0.001537371 0.000493180 4 6 -0.001819620 -0.001584703 0.000497005 5 6 0.000047404 0.001892307 -0.000509895 6 6 0.000719242 -0.000413057 -0.000313432 7 1 0.001126525 0.000071330 0.000081781 8 1 0.000846109 0.000083662 0.000128113 9 1 -0.001108117 0.000049508 0.000077818 10 1 -0.000859406 0.000116808 0.000095566 11 1 -0.000136351 -0.000112335 0.000007221 12 1 0.000138283 -0.000083191 -0.000031111 13 1 0.001024895 -0.000038325 0.000135680 14 1 0.000708059 0.000110130 0.000068201 15 1 -0.000989538 0.000005339 0.000257717 16 1 -0.000673585 0.000004399 0.000100098 ------------------------------------------------------------------- Cartesian Forces: Max 0.001892307 RMS 0.000772307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002268285 RMS 0.000480770 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06893 0.01223 0.01459 0.02426 0.02466 Eigenvalues --- 0.02985 0.04357 0.04552 0.05366 0.05540 Eigenvalues --- 0.06254 0.06406 0.06650 0.06876 0.07042 Eigenvalues --- 0.07446 0.08009 0.08123 0.08348 0.08585 Eigenvalues --- 0.08814 0.09820 0.11699 0.14938 0.14975 Eigenvalues --- 0.15959 0.19329 0.22035 0.36434 0.36438 Eigenvalues --- 0.36663 0.36695 0.36697 0.36699 0.36735 Eigenvalues --- 0.36737 0.36737 0.36742 0.43666 0.44336 Eigenvalues --- 0.46404 0.489201000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D33 R10 1 0.56375 -0.54909 0.13421 0.13287 -0.12998 R5 R13 R1 D42 D39 1 -0.12846 0.12662 0.12480 0.12294 0.12149 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01770 0.12480 -0.00175 -0.06893 2 R2 -0.54937 -0.54909 -0.00042 0.01223 3 R3 0.00223 0.00108 -0.00012 0.01459 4 R4 0.00179 0.00187 -0.00002 0.02426 5 R5 -0.01468 -0.12846 0.00008 0.02466 6 R6 0.00047 -0.00014 0.00083 0.02985 7 R7 0.65064 0.56375 0.00003 0.04357 8 R8 -0.00061 -0.00366 -0.00027 0.04552 9 R9 -0.00103 -0.00199 -0.00104 0.05366 10 R10 -0.00932 -0.12998 0.00031 0.05540 11 R11 -0.00060 -0.00283 0.00152 0.06254 12 R12 -0.00103 -0.00274 -0.00029 0.06406 13 R13 0.01122 0.12662 0.00042 0.06650 14 R14 0.00048 -0.00013 0.00024 0.06876 15 R15 0.00223 0.00155 0.00114 0.07042 16 R16 0.00179 0.00123 0.00174 0.07446 17 A1 0.09820 0.09382 0.00008 0.08009 18 A2 -0.08472 -0.03218 -0.00138 0.08123 19 A3 0.03738 -0.04646 -0.00009 0.08348 20 A4 -0.13344 -0.01769 0.00130 0.08585 21 A5 0.02037 0.10952 0.00011 0.08814 22 A6 0.05865 -0.01187 -0.00025 0.09820 23 A7 0.00865 0.00392 0.00075 0.11699 24 A8 0.02381 -0.00744 -0.00006 0.14938 25 A9 -0.02846 0.00379 -0.00002 0.14975 26 A10 -0.14388 -0.09906 -0.00012 0.15959 27 A11 0.04917 0.04972 -0.00004 0.19329 28 A12 -0.04470 0.03386 0.00044 0.22035 29 A13 0.02448 -0.11067 0.00001 0.36434 30 A14 0.05519 0.00282 0.00006 0.36438 31 A15 0.03549 0.02062 0.00015 0.36663 32 A16 -0.13563 -0.10133 0.00008 0.36695 33 A17 0.01566 -0.10459 -0.00001 0.36697 34 A18 0.05809 -0.00476 0.00003 0.36699 35 A19 0.05370 0.04550 0.00004 0.36735 36 A20 -0.05112 0.03972 0.00002 0.36737 37 A21 0.03635 0.02102 -0.00001 0.36737 38 A22 0.00919 0.00388 0.00003 0.36742 39 A23 -0.02566 0.00488 0.00000 0.43666 40 A24 0.02045 -0.00859 0.00157 0.44336 41 A25 0.09042 0.09740 0.00006 0.46404 42 A26 -0.13639 -0.00938 0.00110 0.48920 43 A27 0.02911 0.09999 0.000001000.00000 44 A28 -0.07879 -0.03739 0.000001000.00000 45 A29 0.03333 -0.04160 0.000001000.00000 46 A30 0.05787 -0.01251 0.000001000.00000 47 D1 0.09709 0.06207 0.000001000.00000 48 D2 0.09135 0.06055 0.000001000.00000 49 D3 -0.03974 0.09064 0.000001000.00000 50 D4 -0.04548 0.08912 0.000001000.00000 51 D5 0.00180 -0.10937 0.000001000.00000 52 D6 -0.00394 -0.11088 0.000001000.00000 53 D7 0.01355 -0.02069 0.000001000.00000 54 D8 -0.09461 -0.02833 0.000001000.00000 55 D9 -0.04362 -0.02125 0.000001000.00000 56 D10 0.12389 -0.01406 0.000001000.00000 57 D11 0.01573 -0.02169 0.000001000.00000 58 D12 0.06673 -0.01461 0.000001000.00000 59 D13 0.07362 -0.02311 0.000001000.00000 60 D14 -0.03454 -0.03074 0.000001000.00000 61 D15 0.01646 -0.02366 0.000001000.00000 62 D16 0.01182 0.05608 0.000001000.00000 63 D17 -0.02879 -0.11840 0.000001000.00000 64 D18 0.06564 0.10614 0.000001000.00000 65 D19 0.02841 0.05527 0.000001000.00000 66 D20 -0.01220 -0.11921 0.000001000.00000 67 D21 0.08223 0.10532 0.000001000.00000 68 D22 0.01284 -0.02154 0.000001000.00000 69 D23 0.05118 -0.02139 0.000001000.00000 70 D24 0.09823 -0.02320 0.000001000.00000 71 D25 -0.02177 -0.02458 0.000001000.00000 72 D26 0.01658 -0.02443 0.000001000.00000 73 D27 0.06362 -0.02624 0.000001000.00000 74 D28 -0.06961 -0.02196 0.000001000.00000 75 D29 -0.03126 -0.02181 0.000001000.00000 76 D30 0.01578 -0.02361 0.000001000.00000 77 D31 -0.02085 -0.03716 0.000001000.00000 78 D32 -0.03670 -0.03582 0.000001000.00000 79 D33 0.02377 0.13287 0.000001000.00000 80 D34 0.00792 0.13421 0.000001000.00000 81 D35 -0.06857 -0.09545 0.000001000.00000 82 D36 -0.08441 -0.09410 0.000001000.00000 83 D37 -0.10604 -0.04198 0.000001000.00000 84 D38 0.03720 -0.08118 0.000001000.00000 85 D39 -0.00657 0.12149 0.000001000.00000 86 D40 -0.09978 -0.04053 0.000001000.00000 87 D41 0.04346 -0.07972 0.000001000.00000 88 D42 -0.00031 0.12294 0.000001000.00000 RFO step: Lambda0=4.454996166D-05 Lambda=-2.19872545D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01008384 RMS(Int)= 0.00005013 Iteration 2 RMS(Cart)= 0.00004753 RMS(Int)= 0.00002728 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60816 -0.00036 0.00000 0.00207 0.00207 2.61023 R2 4.04106 0.00227 0.00000 0.00836 0.00836 4.04941 R3 2.02899 0.00006 0.00000 0.00043 0.00043 2.02942 R4 2.02916 0.00011 0.00000 0.00070 0.00070 2.02986 R5 2.61057 0.00159 0.00000 0.00023 0.00023 2.61080 R6 2.03412 0.00002 0.00000 0.00003 0.00003 2.03415 R7 4.01727 0.00052 0.00000 0.03640 0.03640 4.05367 R8 2.02963 0.00009 0.00000 0.00068 0.00068 2.03031 R9 2.02933 0.00001 0.00000 0.00007 0.00007 2.02940 R10 2.61089 0.00163 0.00000 0.00006 0.00006 2.61095 R11 2.02955 0.00010 0.00000 0.00079 0.00079 2.03033 R12 2.02936 0.00002 0.00000 0.00001 0.00001 2.02936 R13 2.60811 -0.00042 0.00000 0.00210 0.00209 2.61020 R14 2.03396 0.00005 0.00000 0.00002 0.00002 2.03398 R15 2.02884 0.00009 0.00000 0.00055 0.00055 2.02939 R16 2.02930 0.00009 0.00000 0.00059 0.00059 2.02989 A1 1.80456 -0.00022 0.00000 -0.00081 -0.00080 1.80376 A2 2.09032 -0.00019 0.00000 -0.00405 -0.00410 2.08623 A3 2.07880 -0.00014 0.00000 -0.00248 -0.00252 2.07628 A4 1.75189 0.00061 0.00000 0.01177 0.01178 1.76367 A5 1.58628 0.00053 0.00000 0.00934 0.00933 1.59562 A6 2.00537 -0.00010 0.00000 -0.00318 -0.00330 2.00207 A7 2.12385 0.00018 0.00000 0.00213 0.00212 2.12597 A8 2.04806 0.00003 0.00000 0.00083 0.00082 2.04888 A9 2.04925 -0.00013 0.00000 -0.00053 -0.00054 2.04870 A10 1.80856 -0.00008 0.00000 -0.00583 -0.00584 1.80272 A11 2.07592 -0.00029 0.00000 -0.00076 -0.00076 2.07517 A12 2.08985 -0.00023 0.00000 -0.00228 -0.00227 2.08758 A13 1.59181 0.00077 0.00000 0.00537 0.00537 1.59718 A14 1.75588 0.00047 0.00000 0.00956 0.00956 1.76544 A15 2.00189 -0.00004 0.00000 -0.00125 -0.00130 2.00058 A16 1.81005 -0.00011 0.00000 -0.00617 -0.00617 1.80388 A17 1.58966 0.00083 0.00000 0.00655 0.00654 1.59620 A18 1.75745 0.00044 0.00000 0.00802 0.00803 1.76548 A19 2.07621 -0.00033 0.00000 -0.00423 -0.00422 2.07199 A20 2.08915 -0.00018 0.00000 0.00134 0.00135 2.09050 A21 2.00179 -0.00005 0.00000 -0.00124 -0.00129 2.00050 A22 2.12231 0.00024 0.00000 -0.00064 -0.00067 2.12164 A23 2.04987 -0.00013 0.00000 0.00153 0.00152 2.05140 A24 2.04901 -0.00001 0.00000 0.00245 0.00244 2.05145 A25 1.80515 -0.00029 0.00000 -0.00050 -0.00051 1.80464 A26 1.75003 0.00066 0.00000 0.01318 0.01319 1.76322 A27 1.58664 0.00058 0.00000 0.00878 0.00879 1.59543 A28 2.09253 -0.00021 0.00000 -0.00325 -0.00331 2.08922 A29 2.07688 -0.00013 0.00000 -0.00388 -0.00393 2.07295 A30 2.00541 -0.00011 0.00000 -0.00320 -0.00334 2.00207 D1 1.12138 0.00021 0.00000 0.00801 0.00801 1.12939 D2 -1.63942 -0.00001 0.00000 0.00099 0.00099 -1.63843 D3 3.04918 0.00073 0.00000 0.02019 0.02016 3.06934 D4 0.28838 0.00051 0.00000 0.01316 0.01314 0.30152 D5 -0.60079 -0.00024 0.00000 -0.00180 -0.00179 -0.60257 D6 2.92161 -0.00046 0.00000 -0.00883 -0.00881 2.91280 D7 0.00607 -0.00002 0.00000 -0.00192 -0.00192 0.00414 D8 2.17607 -0.00009 0.00000 -0.00024 -0.00026 2.17581 D9 -2.09090 -0.00001 0.00000 -0.00031 -0.00028 -2.09118 D10 -2.16205 0.00002 0.00000 -0.00202 -0.00201 -2.16406 D11 0.00795 -0.00005 0.00000 -0.00034 -0.00034 0.00760 D12 2.02417 0.00003 0.00000 -0.00041 -0.00037 2.02380 D13 2.10483 -0.00005 0.00000 -0.00197 -0.00200 2.10283 D14 -2.00835 -0.00012 0.00000 -0.00029 -0.00033 -2.00869 D15 0.00787 -0.00003 0.00000 -0.00036 -0.00036 0.00751 D16 -1.12885 -0.00027 0.00000 -0.00146 -0.00145 -1.13031 D17 0.60133 0.00050 0.00000 0.00119 0.00119 0.60252 D18 -3.06421 -0.00069 0.00000 -0.00818 -0.00818 -3.07239 D19 1.63169 -0.00002 0.00000 0.00585 0.00585 1.63754 D20 -2.92131 0.00076 0.00000 0.00850 0.00850 -2.91281 D21 -0.30366 -0.00044 0.00000 -0.00087 -0.00088 -0.30453 D22 0.00490 0.00002 0.00000 -0.00613 -0.00613 -0.00123 D23 2.10282 -0.00010 0.00000 -0.00962 -0.00964 2.09319 D24 -2.16641 0.00008 0.00000 -0.00858 -0.00856 -2.17497 D25 -2.09312 0.00011 0.00000 -0.00594 -0.00593 -2.09904 D26 0.00481 -0.00001 0.00000 -0.00944 -0.00944 -0.00463 D27 2.01877 0.00017 0.00000 -0.00839 -0.00836 2.01041 D28 2.17572 -0.00007 0.00000 -0.00690 -0.00692 2.16880 D29 -2.00954 -0.00019 0.00000 -0.01039 -0.01043 -2.01997 D30 0.00442 -0.00001 0.00000 -0.00935 -0.00935 -0.00494 D31 1.12328 0.00032 0.00000 0.00903 0.00903 1.13230 D32 -1.63761 0.00005 0.00000 -0.00136 -0.00136 -1.63898 D33 -0.60534 -0.00048 0.00000 0.00634 0.00633 -0.59901 D34 2.91695 -0.00075 0.00000 -0.00405 -0.00405 2.91290 D35 3.06130 0.00071 0.00000 0.01534 0.01533 3.07664 D36 0.30041 0.00044 0.00000 0.00495 0.00495 0.30536 D37 -1.12628 -0.00023 0.00000 -0.00786 -0.00786 -1.13414 D38 -3.05321 -0.00075 0.00000 -0.02238 -0.02236 -3.07557 D39 0.59603 0.00024 0.00000 0.00102 0.00099 0.59703 D40 1.63479 0.00002 0.00000 0.00234 0.00234 1.63714 D41 -0.29214 -0.00050 0.00000 -0.01218 -0.01216 -0.30430 D42 -2.92608 0.00049 0.00000 0.01121 0.01119 -2.91489 Item Value Threshold Converged? Maximum Force 0.002268 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.037319 0.001800 NO RMS Displacement 0.010085 0.001200 NO Predicted change in Energy=-8.810400D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363712 0.453830 0.000976 2 6 0 -0.684532 -0.753120 -0.589163 3 6 0 -0.365362 -1.960380 0.001940 4 6 0 1.779742 -1.959905 -0.002939 5 6 0 2.097257 -0.753493 -0.596847 6 6 0 1.779143 0.451447 -0.001194 7 1 0 1.809485 -2.031397 1.068674 8 1 0 1.986524 -2.878950 -0.518541 9 1 0 -0.391250 -2.036837 1.073296 10 1 0 -0.574057 -2.876983 -0.517260 11 1 0 -0.862785 -0.753461 -1.650725 12 1 0 2.273040 -0.752628 -1.658729 13 1 0 1.985015 1.370696 -0.516823 14 1 0 1.806761 0.521718 1.070323 15 1 0 -0.569068 1.369524 -0.521176 16 1 0 -0.389199 0.532204 1.071965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381275 0.000000 3 C 2.414211 1.381574 0.000000 4 C 3.228085 2.805822 2.145110 0.000000 5 C 2.805599 2.781800 2.807065 1.381656 0.000000 6 C 2.142857 2.804708 3.227355 2.411353 1.381260 7 H 3.469743 3.256154 2.423412 1.074406 2.118917 8 H 4.111074 3.414481 2.577991 1.073893 2.129780 9 H 2.711836 2.120782 1.074393 2.424336 3.260217 10 H 3.377444 2.127949 1.073910 2.577970 3.413423 11 H 2.105883 1.076424 2.106035 3.339709 3.142054 12 H 3.341051 3.145029 3.343299 2.107724 1.076333 13 H 2.573961 3.412083 4.109678 3.376258 2.128657 14 H 2.420550 3.253560 3.467041 2.703900 2.118963 15 H 1.073922 2.126869 3.376893 4.107381 3.409137 16 H 1.074155 2.120997 2.712655 3.474239 3.258897 6 7 8 9 10 6 C 0.000000 7 H 2.703711 0.000000 8 H 3.376714 1.808021 0.000000 9 H 3.472275 2.200747 2.982768 0.000000 10 H 4.108810 2.985209 2.560582 1.808074 0.000000 11 H 3.339542 4.021104 3.730698 3.047900 2.424346 12 H 2.107405 3.047762 2.429684 4.026362 3.731192 13 H 1.073906 3.757505 4.249646 4.448190 4.958994 14 H 1.074173 2.553117 3.757838 3.373050 4.442959 15 H 2.574362 4.444254 4.957881 3.765269 4.246511 16 H 2.420723 3.377317 4.450814 2.569043 3.765948 11 12 13 14 15 11 H 0.000000 12 H 3.135835 0.000000 13 H 3.729308 2.428047 0.000000 14 H 4.019535 3.047802 1.808748 0.000000 15 H 2.422647 3.724934 2.554087 2.982651 0.000000 16 H 3.047993 4.024301 2.977282 2.195986 1.808744 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 -1.072267 1.206509 0.177662 2 6 0 -1.390889 -0.000693 -0.413156 3 6 0 -1.071847 -1.207702 0.178527 4 6 0 1.073262 -1.205386 0.177872 5 6 0 1.390910 0.001323 -0.415362 6 6 0 1.070590 1.205965 0.179711 7 1 0 1.100956 -1.276896 1.249538 8 1 0 1.281848 -2.124232 -0.337358 9 1 0 -1.099778 -1.284226 1.249827 10 1 0 -1.278731 -2.124463 -0.341119 11 1 0 -1.567050 -0.001143 -1.475067 12 1 0 1.568783 0.002382 -1.476896 13 1 0 1.276687 2.125411 -0.335476 14 1 0 1.096037 1.276216 1.251282 15 1 0 -1.277380 2.122047 -0.344858 16 1 0 -1.099930 1.284816 1.248601 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345425 3.7490440 2.3764275 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7182296614 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Boat\JS_REACT_ANIT_QST3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000003 -0.000037 0.001534 Ang= 0.18 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602793729 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0017 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 0.000211624 0.000111256 -0.000106471 2 6 0.000296136 -0.000411311 -0.000101642 3 6 -0.000012890 0.000187807 0.000144275 4 6 -0.000002870 0.000181721 0.000216316 5 6 -0.000223558 -0.000464133 0.000118618 6 6 -0.000185699 0.000166540 -0.000074773 7 1 -0.000312531 -0.000067520 -0.000040344 8 1 -0.000155810 0.000085881 -0.000240542 9 1 0.000315722 0.000109973 -0.000045963 10 1 0.000141778 -0.000022271 -0.000088973 11 1 -0.000001449 0.000011264 0.000006250 12 1 -0.000031061 0.000006082 0.000013642 13 1 -0.000040687 -0.000010309 -0.000035526 14 1 -0.000093515 0.000104671 0.000062021 15 1 -0.000003147 0.000094297 0.000117418 16 1 0.000097955 -0.000083947 0.000055694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464133 RMS 0.000159765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000649368 RMS 0.000119385 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06985 0.00803 0.01175 0.02424 0.02469 Eigenvalues --- 0.03184 0.04333 0.04522 0.05281 0.05559 Eigenvalues --- 0.06401 0.06611 0.06800 0.06901 0.07212 Eigenvalues --- 0.07697 0.07983 0.08161 0.08312 0.08683 Eigenvalues --- 0.08807 0.09832 0.11833 0.14988 0.15016 Eigenvalues --- 0.15902 0.19294 0.22032 0.36434 0.36438 Eigenvalues --- 0.36663 0.36697 0.36699 0.36707 0.36735 Eigenvalues --- 0.36737 0.36738 0.36745 0.43687 0.44091 Eigenvalues --- 0.46401 0.489751000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D33 D34 R10 1 0.55002 -0.54763 0.14235 0.14001 -0.13226 R5 R13 R1 D42 D20 1 -0.13021 0.12862 0.12658 0.12404 -0.12061 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01228 0.12658 0.00008 -0.06985 2 R2 -0.54839 -0.54763 -0.00019 0.00803 3 R3 0.00224 0.00133 -0.00006 0.01175 4 R4 0.00180 0.00243 0.00002 0.02424 5 R5 -0.01446 -0.13021 -0.00005 0.02469 6 R6 0.00049 -0.00035 -0.00010 0.03184 7 R7 0.65195 0.55002 0.00013 0.04333 8 R8 -0.00060 -0.00414 -0.00007 0.04522 9 R9 -0.00101 -0.00166 -0.00008 0.05281 10 R10 -0.00974 -0.13226 0.00001 0.05559 11 R11 -0.00060 -0.00324 -0.00006 0.06401 12 R12 -0.00101 -0.00251 -0.00030 0.06611 13 R13 0.01657 0.12862 -0.00045 0.06800 14 R14 0.00049 -0.00022 0.00003 0.06901 15 R15 0.00224 0.00172 0.00023 0.07212 16 R16 0.00180 0.00187 -0.00035 0.07697 17 A1 0.09021 0.09257 -0.00002 0.07983 18 A2 -0.08480 -0.03249 0.00043 0.08161 19 A3 0.03868 -0.04886 0.00002 0.08312 20 A4 -0.13158 -0.01102 -0.00038 0.08683 21 A5 0.02499 0.11110 -0.00015 0.08807 22 A6 0.05889 -0.01669 -0.00010 0.09832 23 A7 0.01850 0.00574 -0.00032 0.11833 24 A8 0.01684 -0.00923 -0.00003 0.14988 25 A9 -0.03164 0.00404 0.00001 0.15016 26 A10 -0.14334 -0.09706 -0.00002 0.15902 27 A11 0.05549 0.05256 0.00000 0.19294 28 A12 -0.04980 0.03328 0.00020 0.22032 29 A13 0.02009 -0.11636 0.00000 0.36434 30 A14 0.05904 0.00205 -0.00002 0.36438 31 A15 0.03507 0.02246 -0.00005 0.36663 32 A16 -0.13603 -0.10051 0.00001 0.36697 33 A17 0.01979 -0.10993 0.00000 0.36699 34 A18 0.05382 -0.00518 0.00010 0.36707 35 A19 0.04754 0.04520 0.00000 0.36735 36 A20 -0.04374 0.04233 -0.00001 0.36737 37 A21 0.03561 0.02272 0.00003 0.36738 38 A22 -0.00150 0.00321 0.00001 0.36745 39 A23 -0.02117 0.00662 -0.00002 0.43687 40 A24 0.02686 -0.00847 -0.00042 0.44091 41 A25 0.09814 0.09501 -0.00002 0.46401 42 A26 -0.13776 -0.00156 -0.00008 0.48975 43 A27 0.02549 0.10140 0.000001000.00000 44 A28 -0.07868 -0.03507 0.000001000.00000 45 A29 0.03063 -0.04657 0.000001000.00000 46 A30 0.05939 -0.01771 0.000001000.00000 47 D1 0.09927 0.05984 0.000001000.00000 48 D2 0.09491 0.05748 0.000001000.00000 49 D3 -0.04138 0.09548 0.000001000.00000 50 D4 -0.04573 0.09312 0.000001000.00000 51 D5 0.00269 -0.11166 0.000001000.00000 52 D6 -0.00167 -0.11402 0.000001000.00000 53 D7 0.01004 -0.02117 0.000001000.00000 54 D8 -0.09571 -0.02255 0.000001000.00000 55 D9 -0.04555 -0.01782 0.000001000.00000 56 D10 0.12286 -0.01755 0.000001000.00000 57 D11 0.01711 -0.01893 0.000001000.00000 58 D12 0.06727 -0.01420 0.000001000.00000 59 D13 0.07262 -0.02446 0.000001000.00000 60 D14 -0.03313 -0.02584 0.000001000.00000 61 D15 0.01703 -0.02111 0.000001000.00000 62 D16 0.01852 0.05877 0.000001000.00000 63 D17 -0.02502 -0.12027 0.000001000.00000 64 D18 0.06929 0.10855 0.000001000.00000 65 D19 0.03272 0.05844 0.000001000.00000 66 D20 -0.01081 -0.12061 0.000001000.00000 67 D21 0.08349 0.10821 0.000001000.00000 68 D22 -0.01017 -0.02570 0.000001000.00000 69 D23 0.02241 -0.02711 0.000001000.00000 70 D24 0.07010 -0.02975 0.000001000.00000 71 D25 -0.04966 -0.03054 0.000001000.00000 72 D26 -0.01709 -0.03195 0.000001000.00000 73 D27 0.03060 -0.03459 0.000001000.00000 74 D28 -0.09758 -0.02698 0.000001000.00000 75 D29 -0.06501 -0.02839 0.000001000.00000 76 D30 -0.01732 -0.03103 0.000001000.00000 77 D31 -0.01377 -0.03288 0.000001000.00000 78 D32 -0.03196 -0.03522 0.000001000.00000 79 D33 0.02781 0.14235 0.000001000.00000 80 D34 0.00962 0.14001 0.000001000.00000 81 D35 -0.06383 -0.09017 0.000001000.00000 82 D36 -0.08202 -0.09251 0.000001000.00000 83 D37 -0.10463 -0.04293 0.000001000.00000 84 D38 0.03546 -0.09120 0.000001000.00000 85 D39 -0.00587 0.11864 0.000001000.00000 86 D40 -0.09617 -0.03753 0.000001000.00000 87 D41 0.04392 -0.08580 0.000001000.00000 88 D42 0.00259 0.12404 0.000001000.00000 RFO step: Lambda0=8.686807977D-08 Lambda=-1.80254111D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00314546 RMS(Int)= 0.00000420 Iteration 2 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61023 0.00014 0.00000 0.00028 0.00028 2.61051 R2 4.04941 -0.00040 0.00000 -0.00549 -0.00549 4.04393 R3 2.02942 0.00002 0.00000 0.00004 0.00004 2.02946 R4 2.02986 0.00005 0.00000 0.00023 0.00023 2.03009 R5 2.61080 -0.00026 0.00000 -0.00025 -0.00025 2.61055 R6 2.03415 -0.00001 0.00000 -0.00009 -0.00009 2.03405 R7 4.05367 -0.00065 0.00000 -0.01095 -0.01095 4.04272 R8 2.03031 -0.00006 0.00000 -0.00032 -0.00032 2.02999 R9 2.02940 0.00003 0.00000 0.00008 0.00008 2.02947 R10 2.61095 -0.00027 0.00000 -0.00038 -0.00038 2.61057 R11 2.03033 -0.00004 0.00000 -0.00031 -0.00031 2.03003 R12 2.02936 0.00001 0.00000 0.00007 0.00007 2.02944 R13 2.61020 0.00017 0.00000 0.00035 0.00035 2.61055 R14 2.03398 -0.00002 0.00000 0.00003 0.00003 2.03400 R15 2.02939 0.00000 0.00000 0.00005 0.00005 2.02944 R16 2.02989 0.00007 0.00000 0.00022 0.00022 2.03011 A1 1.80376 -0.00004 0.00000 0.00014 0.00013 1.80389 A2 2.08623 0.00005 0.00000 0.00184 0.00184 2.08807 A3 2.07628 0.00000 0.00000 -0.00173 -0.00173 2.07455 A4 1.76367 0.00003 0.00000 0.00075 0.00075 1.76441 A5 1.59562 -0.00007 0.00000 -0.00047 -0.00047 1.59515 A6 2.00207 -0.00002 0.00000 -0.00045 -0.00045 2.00162 A7 2.12597 0.00006 0.00000 -0.00189 -0.00189 2.12408 A8 2.04888 -0.00003 0.00000 0.00100 0.00100 2.04989 A9 2.04870 -0.00002 0.00000 0.00112 0.00112 2.04983 A10 1.80272 0.00005 0.00000 0.00145 0.00145 1.80417 A11 2.07517 0.00009 0.00000 -0.00070 -0.00070 2.07447 A12 2.08758 -0.00004 0.00000 0.00048 0.00048 2.08806 A13 1.59718 -0.00021 0.00000 -0.00203 -0.00203 1.59515 A14 1.76544 -0.00009 0.00000 -0.00108 -0.00108 1.76436 A15 2.00058 0.00007 0.00000 0.00100 0.00099 2.00158 A16 1.80388 0.00001 0.00000 0.00048 0.00047 1.80435 A17 1.59620 -0.00019 0.00000 -0.00121 -0.00121 1.59499 A18 1.76548 -0.00008 0.00000 -0.00127 -0.00127 1.76421 A19 2.07199 0.00013 0.00000 0.00210 0.00210 2.07409 A20 2.09050 -0.00007 0.00000 -0.00205 -0.00205 2.08846 A21 2.00050 0.00007 0.00000 0.00109 0.00109 2.00159 A22 2.12164 0.00012 0.00000 0.00189 0.00189 2.12353 A23 2.05140 -0.00006 0.00000 -0.00121 -0.00121 2.05019 A24 2.05145 -0.00006 0.00000 -0.00124 -0.00124 2.05021 A25 1.80464 -0.00008 0.00000 -0.00047 -0.00047 1.80416 A26 1.76322 0.00003 0.00000 0.00131 0.00131 1.76453 A27 1.59543 -0.00006 0.00000 -0.00068 -0.00068 1.59475 A28 2.08922 0.00005 0.00000 -0.00089 -0.00089 2.08833 A29 2.07295 0.00003 0.00000 0.00132 0.00133 2.07428 A30 2.00207 -0.00002 0.00000 -0.00048 -0.00048 2.00159 D1 1.12939 -0.00003 0.00000 0.00146 0.00146 1.13085 D2 -1.63843 -0.00006 0.00000 0.00048 0.00048 -1.63795 D3 3.06934 0.00001 0.00000 0.00336 0.00336 3.07270 D4 0.30152 -0.00002 0.00000 0.00238 0.00238 0.30390 D5 -0.60257 0.00008 0.00000 0.00251 0.00251 -0.60006 D6 2.91280 0.00005 0.00000 0.00153 0.00153 2.91433 D7 0.00414 -0.00004 0.00000 -0.00448 -0.00448 -0.00034 D8 2.17581 -0.00001 0.00000 -0.00509 -0.00509 2.17072 D9 -2.09118 -0.00004 0.00000 -0.00558 -0.00558 -2.09676 D10 -2.16406 -0.00009 0.00000 -0.00687 -0.00687 -2.17094 D11 0.00760 -0.00006 0.00000 -0.00749 -0.00749 0.00012 D12 2.02380 -0.00009 0.00000 -0.00798 -0.00798 2.01582 D13 2.10283 -0.00007 0.00000 -0.00639 -0.00639 2.09644 D14 -2.00869 -0.00003 0.00000 -0.00700 -0.00700 -2.01569 D15 0.00751 -0.00006 0.00000 -0.00750 -0.00750 0.00001 D16 -1.13031 -0.00001 0.00000 -0.00006 -0.00006 -1.13037 D17 0.60252 -0.00019 0.00000 -0.00184 -0.00184 0.60068 D18 -3.07239 0.00009 0.00000 0.00004 0.00004 -3.07235 D19 1.63754 0.00002 0.00000 0.00090 0.00090 1.63844 D20 -2.91281 -0.00016 0.00000 -0.00089 -0.00088 -2.91369 D21 -0.30453 0.00012 0.00000 0.00100 0.00100 -0.30354 D22 -0.00123 0.00002 0.00000 0.00031 0.00031 -0.00092 D23 2.09319 0.00010 0.00000 0.00223 0.00223 2.09542 D24 -2.17497 0.00012 0.00000 0.00292 0.00292 -2.17205 D25 -2.09904 -0.00002 0.00000 0.00139 0.00139 -2.09765 D26 -0.00463 0.00006 0.00000 0.00331 0.00331 -0.00132 D27 2.01041 0.00008 0.00000 0.00399 0.00399 2.01440 D28 2.16880 -0.00004 0.00000 0.00097 0.00097 2.16977 D29 -2.01997 0.00004 0.00000 0.00289 0.00288 -2.01708 D30 -0.00494 0.00006 0.00000 0.00357 0.00357 -0.00137 D31 1.13230 0.00000 0.00000 -0.00113 -0.00113 1.13117 D32 -1.63898 0.00000 0.00000 0.00088 0.00088 -1.63810 D33 -0.59901 0.00018 0.00000 -0.00067 -0.00067 -0.59967 D34 2.91290 0.00018 0.00000 0.00134 0.00134 2.91424 D35 3.07664 -0.00013 0.00000 -0.00335 -0.00336 3.07328 D36 0.30536 -0.00012 0.00000 -0.00135 -0.00135 0.30401 D37 -1.13414 0.00005 0.00000 0.00368 0.00368 -1.13045 D38 -3.07557 0.00005 0.00000 0.00280 0.00280 -3.07277 D39 0.59703 -0.00006 0.00000 0.00303 0.00303 0.60006 D40 1.63714 0.00005 0.00000 0.00168 0.00168 1.63882 D41 -0.30430 0.00004 0.00000 0.00080 0.00080 -0.30350 D42 -2.91489 -0.00006 0.00000 0.00103 0.00103 -2.91386 Item Value Threshold Converged? Maximum Force 0.000649 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.010363 0.001800 NO RMS Displacement 0.003146 0.001200 NO Predicted change in Energy=-8.975945D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362099 0.453105 0.001477 2 6 0 -0.682552 -0.753173 -0.590577 3 6 0 -0.362536 -1.959848 0.000956 4 6 0 1.776775 -1.960118 -0.001544 5 6 0 2.095955 -0.754109 -0.594910 6 6 0 1.777852 0.452493 -0.002194 7 1 0 1.804001 -2.033699 1.069831 8 1 0 1.982477 -2.878134 -0.519484 9 1 0 -0.387448 -2.034834 1.072270 10 1 0 -0.569843 -2.877093 -0.517747 11 1 0 -0.861343 -0.752941 -1.651998 12 1 0 2.272096 -0.754486 -1.656748 13 1 0 1.983986 1.369961 -0.520930 14 1 0 1.805441 0.526918 1.069158 15 1 0 -0.569361 1.370663 -0.516677 16 1 0 -0.386395 0.527560 1.072897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381421 0.000000 3 C 2.412953 1.381444 0.000000 4 C 3.224660 2.802136 2.139313 0.000000 5 C 2.802690 2.778511 2.802328 1.381454 0.000000 6 C 2.139954 2.802394 3.225005 2.412611 1.381445 7 H 3.466636 3.252638 2.416988 1.074244 2.119894 8 H 4.106773 3.409236 2.571613 1.073931 2.128390 9 H 2.708705 2.120096 1.074224 2.417131 3.253773 10 H 3.376828 2.128155 1.073950 2.571756 3.408738 11 H 2.106602 1.076374 2.106583 3.337806 3.140550 12 H 3.338707 3.141125 3.337989 2.106796 1.076348 13 H 2.572479 3.409249 4.106843 3.376703 2.128306 14 H 2.417358 3.253223 3.467735 2.707872 2.120036 15 H 1.073943 2.128133 3.376836 4.106558 3.409500 16 H 1.074279 2.120173 2.708657 3.467314 3.253663 6 7 8 9 10 6 C 0.000000 7 H 2.707595 0.000000 8 H 3.376764 1.808547 0.000000 9 H 3.468399 2.191451 2.976806 0.000000 10 H 4.106533 2.977726 2.552321 1.808541 0.000000 11 H 3.337705 4.019049 3.726439 3.047863 2.425597 12 H 2.106804 3.047906 2.426341 4.019951 3.725507 13 H 1.073931 3.761359 4.248096 4.444617 4.955757 14 H 1.074288 2.560618 3.761583 3.372143 4.443820 15 H 2.572380 4.442920 4.956224 3.762347 4.247756 16 H 2.417731 3.370147 4.443645 2.562394 3.762374 11 12 13 14 15 11 H 0.000000 12 H 3.133443 0.000000 13 H 3.725846 2.426183 0.000000 14 H 4.019262 3.048004 1.808585 0.000000 15 H 2.425675 3.726915 2.553351 2.977660 0.000000 16 H 3.048001 4.020221 2.978025 2.191839 1.808603 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 -1.069494 1.206829 0.178591 2 6 0 -1.389194 0.000596 -0.413961 3 6 0 -1.070199 -1.206123 0.178033 4 6 0 1.069114 -1.206631 0.178741 5 6 0 1.389317 -0.000649 -0.414128 6 6 0 1.070460 1.205980 0.178129 7 1 0 1.094725 -1.280231 1.250154 8 1 0 1.275490 -2.124662 -0.338904 9 1 0 -1.096725 -1.281123 1.249308 10 1 0 -1.276830 -2.123337 -0.340994 11 1 0 -1.566393 0.000864 -1.475649 12 1 0 1.567050 -0.001029 -1.475700 13 1 0 1.277473 2.123433 -0.340283 14 1 0 1.096450 1.280386 1.249522 15 1 0 -1.275877 2.124418 -0.339859 16 1 0 -1.095389 1.281271 1.249975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348040 3.7602263 2.3808249 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8475544079 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Boat\JS_REACT_ANIT_QST3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000063 -0.000055 0.000490 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602802177 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0017 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 -0.000070040 -0.000066226 -0.000026149 2 6 -0.000199687 0.000080984 0.000031892 3 6 0.000056310 -0.000017870 -0.000000791 4 6 -0.000056619 -0.000013077 0.000012503 5 6 0.000197156 0.000080628 0.000090104 6 6 0.000057753 -0.000067847 0.000001146 7 1 0.000044033 -0.000012738 0.000002436 8 1 -0.000005556 0.000015274 -0.000026778 9 1 -0.000029511 0.000005700 0.000016247 10 1 0.000003569 0.000012523 -0.000002079 11 1 0.000015533 0.000008364 0.000000382 12 1 -0.000022913 0.000002739 -0.000008440 13 1 -0.000026127 -0.000007208 -0.000023554 14 1 0.000015175 -0.000002030 -0.000034226 15 1 0.000030560 -0.000004373 -0.000006436 16 1 -0.000009635 -0.000014846 -0.000026256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199687 RMS 0.000053213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119333 RMS 0.000027773 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06948 0.00743 0.01409 0.02030 0.02459 Eigenvalues --- 0.03577 0.04301 0.04498 0.05394 0.05559 Eigenvalues --- 0.06401 0.06632 0.06885 0.06993 0.07146 Eigenvalues --- 0.07842 0.07962 0.08257 0.08315 0.08760 Eigenvalues --- 0.09520 0.09934 0.11609 0.14999 0.15051 Eigenvalues --- 0.15905 0.19300 0.22434 0.36435 0.36441 Eigenvalues --- 0.36655 0.36697 0.36699 0.36734 0.36736 Eigenvalues --- 0.36737 0.36743 0.36757 0.43676 0.43993 Eigenvalues --- 0.46428 0.490261000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D33 D34 R10 1 0.55934 -0.54434 0.14181 0.13934 -0.13208 R5 R13 R1 D42 D20 1 -0.13027 0.12802 0.12613 0.12107 -0.12099 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01205 0.12613 -0.00007 -0.06948 2 R2 -0.54931 -0.54434 -0.00002 0.00743 3 R3 0.00222 0.00118 0.00003 0.01409 4 R4 0.00178 0.00202 -0.00002 0.02030 5 R5 -0.01031 -0.13027 -0.00001 0.02459 6 R6 0.00048 -0.00019 -0.00008 0.03577 7 R7 0.65049 0.55934 0.00000 0.04301 8 R8 -0.00061 -0.00386 0.00001 0.04498 9 R9 -0.00103 -0.00181 0.00004 0.05394 10 R10 -0.01390 -0.13208 -0.00001 0.05559 11 R11 -0.00061 -0.00299 0.00000 0.06401 12 R12 -0.00103 -0.00266 -0.00001 0.06632 13 R13 0.01678 0.12802 0.00001 0.06885 14 R14 0.00048 -0.00024 -0.00001 0.06993 15 R15 0.00222 0.00153 -0.00006 0.07146 16 R16 0.00178 0.00149 -0.00003 0.07842 17 A1 0.08952 0.09298 0.00000 0.07962 18 A2 -0.09544 -0.03418 0.00004 0.08257 19 A3 0.05000 -0.04652 -0.00001 0.08315 20 A4 -0.13462 -0.01378 0.00000 0.08760 21 A5 0.02966 0.11027 0.00010 0.09520 22 A6 0.05865 -0.01567 0.00010 0.09934 23 A7 0.00893 0.00745 -0.00001 0.11609 24 A8 0.02050 -0.01036 0.00001 0.14999 25 A9 -0.02560 0.00298 -0.00002 0.15051 26 A10 -0.13704 -0.09816 0.00003 0.15905 27 A11 0.05345 0.05325 0.00000 0.19300 28 A12 -0.04977 0.03347 -0.00010 0.22434 29 A13 0.01698 -0.11499 0.00000 0.36435 30 A14 0.05749 0.00187 0.00000 0.36441 31 A15 0.03592 0.02118 0.00001 0.36655 32 A16 -0.14214 -0.10036 0.00000 0.36697 33 A17 0.02310 -0.10960 0.00000 0.36699 34 A18 0.05503 -0.00511 -0.00001 0.36734 35 A19 0.04984 0.04365 0.00001 0.36736 36 A20 -0.04492 0.04439 0.00000 0.36737 37 A21 0.03538 0.02135 0.00003 0.36743 38 A22 0.00813 0.00112 -0.00004 0.36757 39 A23 -0.02727 0.00780 0.00001 0.43676 40 A24 0.02306 -0.00758 0.00009 0.43993 41 A25 0.09888 0.09603 0.00001 0.46428 42 A26 -0.13430 -0.00553 -0.00007 0.49026 43 A27 0.02098 0.10098 0.000001000.00000 44 A28 -0.06857 -0.03389 0.000001000.00000 45 A29 0.01962 -0.04729 0.000001000.00000 46 A30 0.05967 -0.01655 0.000001000.00000 47 D1 0.10930 0.05682 0.000001000.00000 48 D2 0.10305 0.05618 0.000001000.00000 49 D3 -0.04084 0.08874 0.000001000.00000 50 D4 -0.04709 0.08811 0.000001000.00000 51 D5 0.00417 -0.11438 0.000001000.00000 52 D6 -0.00209 -0.11502 0.000001000.00000 53 D7 -0.01528 -0.01489 0.000001000.00000 54 D8 -0.10804 -0.01615 0.000001000.00000 55 D9 -0.05814 -0.01070 0.000001000.00000 56 D10 0.11095 -0.00856 0.000001000.00000 57 D11 0.01819 -0.00983 0.000001000.00000 58 D12 0.06809 -0.00438 0.000001000.00000 59 D13 0.06020 -0.01605 0.000001000.00000 60 D14 -0.03256 -0.01732 0.000001000.00000 61 D15 0.01734 -0.01187 0.000001000.00000 62 D16 0.01962 0.05874 0.000001000.00000 63 D17 -0.02433 -0.11892 0.000001000.00000 64 D18 0.06809 0.10948 0.000001000.00000 65 D19 0.03524 0.05667 0.000001000.00000 66 D20 -0.00871 -0.12099 0.000001000.00000 67 D21 0.08371 0.10741 0.000001000.00000 68 D22 -0.01394 -0.02364 0.000001000.00000 69 D23 0.02105 -0.02653 0.000001000.00000 70 D24 0.06925 -0.03028 0.000001000.00000 71 D25 -0.05174 -0.02955 0.000001000.00000 72 D26 -0.01675 -0.03244 0.000001000.00000 73 D27 0.03145 -0.03619 0.000001000.00000 74 D28 -0.09940 -0.02521 0.000001000.00000 75 D29 -0.06441 -0.02809 0.000001000.00000 76 D30 -0.01621 -0.03184 0.000001000.00000 77 D31 -0.01283 -0.03386 0.000001000.00000 78 D32 -0.02921 -0.03633 0.000001000.00000 79 D33 0.02801 0.14181 0.000001000.00000 80 D34 0.01162 0.13934 0.000001000.00000 81 D35 -0.06573 -0.08968 0.000001000.00000 82 D36 -0.08212 -0.09215 0.000001000.00000 83 D37 -0.09425 -0.04618 0.000001000.00000 84 D38 0.03616 -0.09069 0.000001000.00000 85 D39 -0.00390 0.11548 0.000001000.00000 86 D40 -0.08808 -0.04059 0.000001000.00000 87 D41 0.04233 -0.08510 0.000001000.00000 88 D42 0.00227 0.12107 0.000001000.00000 RFO step: Lambda0=6.160521699D-08 Lambda=-7.45067687D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047158 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61051 -0.00008 0.00000 0.00005 0.00005 2.61055 R2 4.04393 0.00012 0.00000 -0.00010 -0.00010 4.04382 R3 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R4 2.03009 -0.00003 0.00000 -0.00006 -0.00006 2.03003 R5 2.61055 0.00004 0.00000 -0.00001 -0.00001 2.61054 R6 2.03405 0.00000 0.00000 -0.00003 -0.00003 2.03402 R7 4.04272 0.00008 0.00000 0.00133 0.00133 4.04405 R8 2.02999 0.00002 0.00000 0.00002 0.00002 2.03001 R9 2.02947 -0.00001 0.00000 -0.00002 -0.00002 2.02945 R10 2.61057 0.00002 0.00000 -0.00002 -0.00002 2.61055 R11 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R12 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 R13 2.61055 -0.00008 0.00000 0.00003 0.00003 2.61058 R14 2.03400 0.00000 0.00000 0.00001 0.00001 2.03402 R15 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 R16 2.03011 -0.00003 0.00000 -0.00009 -0.00009 2.03002 A1 1.80389 0.00003 0.00000 0.00056 0.00056 1.80445 A2 2.08807 0.00000 0.00000 0.00013 0.00013 2.08820 A3 2.07455 -0.00001 0.00000 -0.00033 -0.00033 2.07422 A4 1.76441 -0.00002 0.00000 -0.00047 -0.00047 1.76395 A5 1.59515 -0.00001 0.00000 0.00017 0.00017 1.59531 A6 2.00162 0.00001 0.00000 0.00005 0.00005 2.00166 A7 2.12408 -0.00005 0.00000 -0.00037 -0.00037 2.12371 A8 2.04989 0.00001 0.00000 0.00008 0.00008 2.04997 A9 2.04983 0.00002 0.00000 0.00007 0.00007 2.04990 A10 1.80417 0.00003 0.00000 0.00031 0.00031 1.80448 A11 2.07447 0.00000 0.00000 -0.00021 -0.00021 2.07426 A12 2.08806 -0.00002 0.00000 0.00008 0.00008 2.08814 A13 1.59515 0.00000 0.00000 -0.00003 -0.00003 1.59511 A14 1.76436 0.00000 0.00000 -0.00019 -0.00019 1.76417 A15 2.00158 0.00001 0.00000 0.00007 0.00007 2.00165 A16 1.80435 0.00002 0.00000 0.00020 0.00020 1.80455 A17 1.59499 0.00001 0.00000 0.00007 0.00007 1.59505 A18 1.76421 0.00000 0.00000 -0.00019 -0.00019 1.76402 A19 2.07409 -0.00001 0.00000 0.00020 0.00020 2.07429 A20 2.08846 -0.00001 0.00000 -0.00030 -0.00030 2.08816 A21 2.00159 0.00001 0.00000 0.00007 0.00007 2.00166 A22 2.12353 -0.00003 0.00000 0.00020 0.00020 2.12373 A23 2.05019 0.00001 0.00000 -0.00030 -0.00030 2.04989 A24 2.05021 0.00001 0.00000 -0.00033 -0.00033 2.04988 A25 1.80416 0.00002 0.00000 0.00050 0.00050 1.80466 A26 1.76453 -0.00002 0.00000 -0.00036 -0.00036 1.76417 A27 1.59475 0.00000 0.00000 0.00020 0.00020 1.59495 A28 2.08833 0.00000 0.00000 -0.00034 -0.00034 2.08800 A29 2.07428 -0.00001 0.00000 0.00010 0.00010 2.07438 A30 2.00159 0.00001 0.00000 0.00007 0.00007 2.00166 D1 1.13085 -0.00004 0.00000 -0.00039 -0.00039 1.13046 D2 -1.63795 0.00000 0.00000 0.00025 0.00025 -1.63769 D3 3.07270 -0.00004 0.00000 -0.00051 -0.00051 3.07218 D4 0.30390 0.00000 0.00000 0.00013 0.00013 0.30403 D5 -0.60006 -0.00004 0.00000 -0.00082 -0.00082 -0.60088 D6 2.91433 0.00000 0.00000 -0.00017 -0.00017 2.91416 D7 -0.00034 0.00000 0.00000 -0.00047 -0.00047 -0.00081 D8 2.17072 -0.00001 0.00000 -0.00080 -0.00080 2.16992 D9 -2.09676 0.00000 0.00000 -0.00072 -0.00072 -2.09749 D10 -2.17094 0.00000 0.00000 -0.00065 -0.00065 -2.17158 D11 0.00012 -0.00001 0.00000 -0.00097 -0.00097 -0.00085 D12 2.01582 0.00000 0.00000 -0.00090 -0.00090 2.01493 D13 2.09644 -0.00001 0.00000 -0.00068 -0.00068 2.09577 D14 -2.01569 -0.00001 0.00000 -0.00100 -0.00100 -2.01669 D15 0.00001 0.00000 0.00000 -0.00092 -0.00092 -0.00091 D16 -1.13037 0.00003 0.00000 0.00062 0.00062 -1.12975 D17 0.60068 0.00005 0.00000 0.00069 0.00069 0.60138 D18 -3.07235 0.00002 0.00000 0.00061 0.00061 -3.07174 D19 1.63844 -0.00001 0.00000 -0.00002 -0.00002 1.63842 D20 -2.91369 0.00001 0.00000 0.00005 0.00005 -2.91364 D21 -0.30354 -0.00002 0.00000 -0.00003 -0.00003 -0.30357 D22 -0.00092 0.00001 0.00000 0.00028 0.00028 -0.00064 D23 2.09542 0.00001 0.00000 0.00054 0.00054 2.09596 D24 -2.17205 0.00002 0.00000 0.00060 0.00060 -2.17145 D25 -2.09765 0.00001 0.00000 0.00045 0.00045 -2.09720 D26 -0.00132 0.00001 0.00000 0.00071 0.00071 -0.00061 D27 2.01440 0.00001 0.00000 0.00078 0.00078 2.01518 D28 2.16977 0.00000 0.00000 0.00041 0.00041 2.17017 D29 -2.01708 0.00000 0.00000 0.00067 0.00067 -2.01642 D30 -0.00137 0.00001 0.00000 0.00073 0.00073 -0.00063 D31 1.13117 -0.00003 0.00000 -0.00107 -0.00107 1.13010 D32 -1.63810 0.00001 0.00000 0.00030 0.00030 -1.63780 D33 -0.59967 -0.00006 0.00000 -0.00134 -0.00134 -0.60101 D34 2.91424 -0.00001 0.00000 0.00003 0.00003 2.91427 D35 3.07328 -0.00003 0.00000 -0.00130 -0.00130 3.07198 D36 0.30401 0.00002 0.00000 0.00006 0.00006 0.30407 D37 -1.13045 0.00003 0.00000 0.00102 0.00102 -1.12943 D38 -3.07277 0.00004 0.00000 0.00128 0.00128 -3.07149 D39 0.60006 0.00004 0.00000 0.00159 0.00159 0.60165 D40 1.63882 -0.00002 0.00000 -0.00034 -0.00034 1.63847 D41 -0.30350 -0.00001 0.00000 -0.00009 -0.00009 -0.30359 D42 -2.91386 -0.00001 0.00000 0.00023 0.00023 -2.91363 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001449 0.001800 YES RMS Displacement 0.000472 0.001200 YES Predicted change in Energy=-3.417417D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3335 1.5042 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.14 6.0191 1.5481 -DE/DX = 0.0001 ! ! R3 R(1,15) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 1.5042 1.3335 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1393 1.5481 6.0191 -DE/DX = 0.0001 ! ! R8 R(3,9) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R9 R(3,10) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R11 R(4,7) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,8) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3335 1.5042 -DE/DX = -0.0001 ! ! R14 R(5,12) 1.0763 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,13) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R16 R(6,14) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3553 28.1631 112.672 -DE/DX = 0.0 ! ! A2 A(2,1,15) 119.6373 121.8701 109.7814 -DE/DX = 0.0 ! ! A3 A(2,1,16) 118.863 121.6516 109.7419 -DE/DX = 0.0 ! ! A4 A(6,1,15) 101.0934 145.459 108.1899 -DE/DX = 0.0 ! ! A5 A(6,1,16) 91.3951 95.9939 109.6058 -DE/DX = 0.0 ! ! A6 A(15,1,16) 114.6841 116.4777 106.6601 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.701 125.2867 125.2867 -DE/DX = -0.0001 ! ! A8 A(1,2,11) 117.4499 118.9816 115.7271 -DE/DX = 0.0 ! ! A9 A(3,2,11) 117.4464 115.7271 118.9816 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3714 112.672 28.1631 -DE/DX = 0.0 ! ! A11 A(2,3,9) 118.8581 109.7419 121.6516 -DE/DX = 0.0 ! ! A12 A(2,3,10) 119.637 109.7814 121.8701 -DE/DX = 0.0 ! ! A13 A(4,3,9) 91.3951 109.6058 95.9939 -DE/DX = 0.0 ! ! A14 A(4,3,10) 101.0905 108.1899 145.459 -DE/DX = 0.0 ! ! A15 A(9,3,10) 114.682 106.6601 116.4777 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3818 112.672 28.1631 -DE/DX = 0.0 ! ! A17 A(3,4,7) 91.386 109.6058 95.9939 -DE/DX = 0.0 ! ! A18 A(3,4,8) 101.0819 108.1899 145.459 -DE/DX = 0.0 ! ! A19 A(5,4,7) 118.8368 109.7419 121.6516 -DE/DX = 0.0 ! ! A20 A(5,4,8) 119.6598 109.7814 121.8701 -DE/DX = 0.0 ! ! A21 A(7,4,8) 114.6825 106.6601 116.4777 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6693 125.2867 125.2867 -DE/DX = 0.0 ! ! A23 A(4,5,12) 117.467 115.7271 118.9816 -DE/DX = 0.0 ! ! A24 A(6,5,12) 117.4684 118.9816 115.7271 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3709 28.1631 112.672 -DE/DX = 0.0 ! ! A26 A(1,6,13) 101.1003 145.459 108.1899 -DE/DX = 0.0 ! ! A27 A(1,6,14) 91.3724 95.9939 109.6058 -DE/DX = 0.0 ! ! A28 A(5,6,13) 119.6526 121.8701 109.7814 -DE/DX = 0.0 ! ! A29 A(5,6,14) 118.8475 121.6516 109.7419 -DE/DX = 0.0 ! ! A30 A(13,6,14) 114.6826 116.4777 106.6601 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7929 26.2177 -118.5282 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -93.8474 -152.9621 60.6754 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 176.0525 179.564 120.8236 -DE/DX = 0.0 ! ! D4 D(15,1,2,11) 17.4122 0.3842 -59.9729 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -34.3809 -0.714 3.9021 -DE/DX = 0.0 ! ! D6 D(16,1,2,11) 166.9788 -179.8938 -176.8944 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0192 180.0 -180.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 124.3729 -137.7855 58.4441 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -120.1357 22.81 -57.4933 -DE/DX = 0.0 ! ! D10 D(15,1,6,5) -124.3854 137.7855 -58.4441 -DE/DX = 0.0 ! ! D11 D(15,1,6,13) 0.0068 180.0 180.0 -DE/DX = 0.0 ! ! D12 D(15,1,6,14) 115.4981 -19.4045 64.0626 -DE/DX = 0.0 ! ! D13 D(16,1,6,5) 120.1173 -22.81 57.4933 -DE/DX = 0.0 ! ! D14 D(16,1,6,13) -115.4905 19.4045 -64.0626 -DE/DX = 0.0 ! ! D15 D(16,1,6,14) 0.0008 180.0 -180.0 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7652 -118.5282 26.2177 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 34.4166 3.9021 -0.714 -DE/DX = 0.0001 ! ! D18 D(1,2,3,10) -176.0325 120.8236 179.564 -DE/DX = 0.0 ! ! D19 D(11,2,3,4) 93.8758 60.6754 -152.9621 -DE/DX = 0.0 ! ! D20 D(11,2,3,9) -166.9424 -176.8944 -179.8938 -DE/DX = 0.0 ! ! D21 D(11,2,3,10) -17.3915 -59.9729 0.3842 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0525 180.0 180.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,7) 120.0586 -57.4933 22.81 -DE/DX = 0.0 ! ! D24 D(2,3,4,8) -124.4493 58.4441 -137.7855 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) -120.1867 57.4933 -22.81 -DE/DX = 0.0 ! ! D26 D(9,3,4,7) -0.0756 180.0 180.0 -DE/DX = 0.0 ! ! D27 D(9,3,4,8) 115.4166 -64.0626 19.4045 -DE/DX = 0.0 ! ! D28 D(10,3,4,5) 124.3185 -58.4441 137.7855 -DE/DX = 0.0 ! ! D29 D(10,3,4,7) -115.5704 64.0626 -19.4045 -DE/DX = 0.0 ! ! D30 D(10,3,4,8) -0.0782 180.0 180.0 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.8115 118.5282 -26.2177 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) -93.8562 -60.6754 152.9621 -DE/DX = 0.0 ! ! D33 D(7,4,5,6) -34.3586 -3.9021 0.714 -DE/DX = -0.0001 ! ! D34 D(7,4,5,12) 166.9737 176.8944 179.8938 -DE/DX = 0.0 ! ! D35 D(8,4,5,6) 176.0861 -120.8236 -179.564 -DE/DX = 0.0 ! ! D36 D(8,4,5,12) 17.4185 59.9729 -0.3842 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7701 -26.2177 118.5282 -DE/DX = 0.0 ! ! D38 D(4,5,6,13) -176.0567 -179.564 -120.8236 -DE/DX = 0.0 ! ! D39 D(4,5,6,14) 34.3809 0.714 -3.9021 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) 93.8973 152.9621 -60.6754 -DE/DX = 0.0 ! ! D41 D(12,5,6,13) -17.3893 -0.3842 59.9729 -DE/DX = 0.0 ! ! D42 D(12,5,6,14) -166.9517 179.8938 176.8944 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362099 0.453105 0.001477 2 6 0 -0.682552 -0.753173 -0.590577 3 6 0 -0.362536 -1.959848 0.000956 4 6 0 1.776775 -1.960118 -0.001544 5 6 0 2.095955 -0.754109 -0.594910 6 6 0 1.777852 0.452493 -0.002194 7 1 0 1.804001 -2.033699 1.069831 8 1 0 1.982477 -2.878134 -0.519484 9 1 0 -0.387448 -2.034834 1.072270 10 1 0 -0.569843 -2.877093 -0.517747 11 1 0 -0.861343 -0.752941 -1.651998 12 1 0 2.272096 -0.754486 -1.656748 13 1 0 1.983986 1.369961 -0.520930 14 1 0 1.805441 0.526918 1.069158 15 1 0 -0.569361 1.370663 -0.516677 16 1 0 -0.386395 0.527560 1.072897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381421 0.000000 3 C 2.412953 1.381444 0.000000 4 C 3.224660 2.802136 2.139313 0.000000 5 C 2.802690 2.778511 2.802328 1.381454 0.000000 6 C 2.139954 2.802394 3.225005 2.412611 1.381445 7 H 3.466636 3.252638 2.416988 1.074244 2.119894 8 H 4.106773 3.409236 2.571613 1.073931 2.128390 9 H 2.708705 2.120096 1.074224 2.417131 3.253773 10 H 3.376828 2.128155 1.073950 2.571756 3.408738 11 H 2.106602 1.076374 2.106583 3.337806 3.140550 12 H 3.338707 3.141125 3.337989 2.106796 1.076348 13 H 2.572479 3.409249 4.106843 3.376703 2.128306 14 H 2.417358 3.253223 3.467735 2.707872 2.120036 15 H 1.073943 2.128133 3.376836 4.106558 3.409500 16 H 1.074279 2.120173 2.708657 3.467314 3.253663 6 7 8 9 10 6 C 0.000000 7 H 2.707595 0.000000 8 H 3.376764 1.808547 0.000000 9 H 3.468399 2.191451 2.976806 0.000000 10 H 4.106533 2.977726 2.552321 1.808541 0.000000 11 H 3.337705 4.019049 3.726439 3.047863 2.425597 12 H 2.106804 3.047906 2.426341 4.019951 3.725507 13 H 1.073931 3.761359 4.248096 4.444617 4.955757 14 H 1.074288 2.560618 3.761583 3.372143 4.443820 15 H 2.572380 4.442920 4.956224 3.762347 4.247756 16 H 2.417731 3.370147 4.443645 2.562394 3.762374 11 12 13 14 15 11 H 0.000000 12 H 3.133443 0.000000 13 H 3.725846 2.426183 0.000000 14 H 4.019262 3.048004 1.808585 0.000000 15 H 2.425675 3.726915 2.553351 2.977660 0.000000 16 H 3.048001 4.020221 2.978025 2.191839 1.808603 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 -1.069494 1.206829 0.178591 2 6 0 -1.389194 0.000596 -0.413961 3 6 0 -1.070199 -1.206123 0.178033 4 6 0 1.069114 -1.206631 0.178741 5 6 0 1.389317 -0.000649 -0.414128 6 6 0 1.070460 1.205980 0.178129 7 1 0 1.094725 -1.280231 1.250154 8 1 0 1.275490 -2.124662 -0.338904 9 1 0 -1.096725 -1.281123 1.249308 10 1 0 -1.276830 -2.123337 -0.340994 11 1 0 -1.566393 0.000864 -1.475649 12 1 0 1.567050 -0.001029 -1.475700 13 1 0 1.277473 2.123433 -0.340283 14 1 0 1.096450 1.280386 1.249522 15 1 0 -1.275877 2.124418 -0.339859 16 1 0 -1.095389 1.281271 1.249975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348040 3.7602263 2.3808249 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.16952 -11.16896 -11.16863 -11.16834 -11.15177 Alpha occ. eigenvalues -- -11.15087 -1.09242 -1.03906 -0.94470 -0.87851 Alpha occ. eigenvalues -- -0.77586 -0.72505 -0.66474 -0.62738 -0.61205 Alpha occ. eigenvalues -- -0.56345 -0.54066 -0.52289 -0.50443 -0.48526 Alpha occ. eigenvalues -- -0.47660 -0.31353 -0.29206 Alpha virt. eigenvalues -- 0.14562 0.17075 0.26440 0.28737 0.30576 Alpha virt. eigenvalues -- 0.31837 0.34075 0.35699 0.37635 0.38694 Alpha virt. eigenvalues -- 0.38924 0.42538 0.43025 0.48108 0.53556 Alpha virt. eigenvalues -- 0.59318 0.63309 0.84102 0.87175 0.96827 Alpha virt. eigenvalues -- 0.96900 0.98623 1.00494 1.01013 1.07031 Alpha virt. eigenvalues -- 1.08315 1.09474 1.12981 1.16181 1.18657 Alpha virt. eigenvalues -- 1.25698 1.25788 1.31743 1.32593 1.32651 Alpha virt. eigenvalues -- 1.36832 1.37297 1.37366 1.40834 1.41345 Alpha virt. eigenvalues -- 1.43860 1.46685 1.47398 1.61233 1.78618 Alpha virt. eigenvalues -- 1.84882 1.86673 1.97399 2.11106 2.63511 Alpha virt. eigenvalues -- 2.69606 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342174 0.439378 -0.105746 -0.019994 -0.033027 0.080945 2 C 0.439378 5.282195 0.439114 -0.033086 -0.086274 -0.033043 3 C -0.105746 0.439114 5.342444 0.081166 -0.033069 -0.019990 4 C -0.019994 -0.033086 0.081166 5.342368 0.439133 -0.105855 5 C -0.033027 -0.086274 -0.033069 0.439133 5.282290 0.439382 6 C 0.080945 -0.033043 -0.019990 -0.105855 0.439382 5.342162 7 H 0.000334 -0.000076 -0.016333 0.395222 -0.054341 0.000911 8 H 0.000120 0.000418 -0.009506 0.392464 -0.044187 0.003245 9 H 0.000911 -0.054296 0.395201 -0.016317 -0.000071 0.000332 10 H 0.003244 -0.044227 0.392470 -0.009498 0.000418 0.000120 11 H -0.043466 0.407767 -0.043479 0.000477 -0.000291 0.000474 12 H 0.000475 -0.000295 0.000474 -0.043431 0.407746 -0.043420 13 H -0.009465 0.000417 0.000120 0.003245 -0.044209 0.392471 14 H -0.016300 -0.000078 0.000333 0.000909 -0.054325 0.395220 15 H 0.392471 -0.044234 0.003244 0.000120 0.000416 -0.009471 16 H 0.395204 -0.054300 0.000913 0.000332 -0.000073 -0.016288 7 8 9 10 11 12 1 C 0.000334 0.000120 0.000911 0.003244 -0.043466 0.000475 2 C -0.000076 0.000418 -0.054296 -0.044227 0.407767 -0.000295 3 C -0.016333 -0.009506 0.395201 0.392470 -0.043479 0.000474 4 C 0.395222 0.392464 -0.016317 -0.009498 0.000477 -0.043431 5 C -0.054341 -0.044187 -0.000071 0.000418 -0.000291 0.407746 6 C 0.000911 0.003245 0.000332 0.000120 0.000474 -0.043420 7 H 0.477450 -0.023479 -0.001582 0.000228 -0.000006 0.002373 8 H -0.023479 0.468259 0.000226 -0.000083 -0.000007 -0.002363 9 H -0.001582 0.000226 0.477406 -0.023483 0.002373 -0.000006 10 H 0.000228 -0.000083 -0.023483 0.468316 -0.002370 -0.000007 11 H -0.000006 -0.000007 0.002373 -0.002370 0.469739 0.000041 12 H 0.002373 -0.002363 -0.000006 -0.000007 0.000041 0.469636 13 H -0.000029 -0.000058 -0.000004 -0.000001 -0.000007 -0.002365 14 H 0.001747 -0.000029 -0.000069 -0.000004 -0.000006 0.002371 15 H -0.000004 -0.000001 -0.000029 -0.000059 -0.002370 -0.000007 16 H -0.000069 -0.000004 0.001742 -0.000029 0.002373 -0.000006 13 14 15 16 1 C -0.009465 -0.016300 0.392471 0.395204 2 C 0.000417 -0.000078 -0.044234 -0.054300 3 C 0.000120 0.000333 0.003244 0.000913 4 C 0.003245 0.000909 0.000120 0.000332 5 C -0.044209 -0.054325 0.000416 -0.000073 6 C 0.392471 0.395220 -0.009471 -0.016288 7 H -0.000029 0.001747 -0.000004 -0.000069 8 H -0.000058 -0.000029 -0.000001 -0.000004 9 H -0.000004 -0.000069 -0.000029 0.001742 10 H -0.000001 -0.000004 -0.000059 -0.000029 11 H -0.000007 -0.000006 -0.002370 0.002373 12 H -0.002365 0.002371 -0.000007 -0.000006 13 H 0.468282 -0.023487 -0.000082 0.000226 14 H -0.023487 0.477437 0.000226 -0.001578 15 H -0.000082 0.000226 0.468307 -0.023487 16 H 0.000226 -0.001578 -0.023487 0.477434 Mulliken charges: 1 1 C -0.427259 2 C -0.219379 3 C -0.427356 4 C -0.427256 5 C -0.219516 6 C -0.427194 7 H 0.217652 8 H 0.214986 9 H 0.217666 10 H 0.214965 11 H 0.208758 12 H 0.208784 13 H 0.214948 14 H 0.217634 15 H 0.214958 16 H 0.217609 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005309 2 C -0.010621 3 C 0.005275 4 C 0.005383 5 C -0.010732 6 C 0.005387 Electronic spatial extent (au): = 587.6955 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0003 Z= 0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8232 YY= -35.7141 ZZ= -36.1434 XY= 0.0030 XZ= -0.0013 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9296 YY= 3.1794 ZZ= 2.7501 XY= 0.0030 XZ= -0.0013 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0029 YYY= -0.0006 ZZZ= 1.4126 XYY= 0.0015 XXY= 0.0017 XXZ= -2.2505 XZZ= -0.0003 YZZ= 0.0003 YYZ= -1.4194 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.0002 YYYY= -307.7546 ZZZZ= -89.1478 XXXY= 0.0213 XXXZ= -0.0104 YYYX= 0.0015 YYYZ= 0.0018 ZZZX= -0.0050 ZZZY= 0.0016 XXYY= -116.4319 XXZZ= -75.9771 YYZZ= -68.2384 XXYZ= -0.0002 YYXZ= -0.0015 ZZXY= 0.0051 N-N= 2.288475544079D+02 E-N=-9.960412810776D+02 KE= 2.312140750274D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RHF|3-21G|C6H10|JS4211|28-Nov-2013| 0||# opt=qst3 hf/3-21g geom=connectivity||JS_anti_react_qst2_FREQ||0,1 |C,-0.3620988031,0.4531048868,0.0014769049|C,-0.6825523559,-0.75317290 08,-0.5905774641|C,-0.3625364913,-1.9598478067,0.0009564118|C,1.776775 2542,-1.9601177745,-0.0015440679|C,2.0959552228,-0.7541094135,-0.59491 01246|C,1.7778519638,0.4524927709,-0.0021937358|H,1.8040013757,-2.0336 991413,1.0698307591|H,1.9824767135,-2.8781337816,-0.5194836364|H,-0.38 74475316,-2.0348344517,1.0722703743|H,-0.5698434719,-2.8770928899,-0.5 177468517|H,-0.861343498,-0.7529407912,-1.651998302|H,2.272095831,-0.7 544859826,-1.6567481624|H,1.9839862079,1.3699612664,-0.5209301944|H,1. 8054406096,0.5269184435,1.0691575074|H,-0.5693611167,1.3706627087,-0.5 166772618|H,-0.3863953502,0.5275596575,1.0728968438||Version=EM64W-G09 RevD.01|State=1-A|HF=-231.6028022|RMSD=5.751e-009|RMSF=5.321e-005|Dipo le=0.0002204,-0.0001201,0.0623572|Quadrupole=-4.4084898,2.3638365,2.04 46533,0.0015102,0.008689,0.0005372|PG=C01 [X(C6H10)]||@ IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 17:28:46 2013.