Entering Link 1 = C:\G09W\l1.exe PID= 556. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 06-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=700MW %chk=\\ic.ac.uk\homes\ajg110\3rdyearlab\Physical\Diels-Alder TS\DA_TS_opt_try3_f rozen_part_2.chk --------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g --------------------------------------------- 1/5=1,11=1,18=120,38=1/1,3; 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=1,11=1,18=20/3(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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- DA_TS_opt_try3_frozen_part_2 ---------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.32202 -0.65427 -0.2939 C 1.25902 0.75592 -0.29011 H 1.87089 -1.12933 -1.08617 H 1.76154 1.28271 -1.08033 C 0.38454 1.42812 0.49793 H 0.25849 2.48919 0.38839 H 0.06084 1.03001 1.43642 C 0.51669 -1.40814 0.49237 H 0.48255 -2.4751 0.3742 H 0.14874 -1.04435 1.4282 C -1.5316 -0.73244 -0.23075 H -1.97194 -1.29407 0.57065 H -1.36954 -1.27337 -1.13973 C -1.57223 0.6252 -0.22891 H -1.4536 1.17412 -1.14001 H -2.05861 1.15384 0.56871 The following ModRedundant input section has been read: B 5 14 D B 8 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4116 estimate D2E/DX2 ! ! R2 R(1,3) 1.0745 estimate D2E/DX2 ! ! R3 R(1,8) 1.3547 estimate D2E/DX2 ! ! R4 R(1,11) 2.8554 estimate D2E/DX2 ! ! R5 R(1,13) 2.8885 estimate D2E/DX2 ! ! R6 R(2,4) 1.0745 estimate D2E/DX2 ! ! R7 R(2,5) 1.3556 estimate D2E/DX2 ! ! R8 R(2,14) 2.8349 estimate D2E/DX2 ! ! R9 R(2,15) 2.8732 estimate D2E/DX2 ! ! R10 R(5,6) 1.0741 estimate D2E/DX2 ! ! R11 R(5,7) 1.0696 estimate D2E/DX2 ! ! R12 R(5,14) 2.2365 calc D2E/DXDY, step= 0.0026 ! ! R13 R(5,15) 2.4751 estimate D2E/DX2 ! ! R14 R(5,16) 2.4595 estimate D2E/DX2 ! ! R15 R(6,14) 2.6846 estimate D2E/DX2 ! ! R16 R(7,11) 2.902 estimate D2E/DX2 ! ! R17 R(7,14) 2.3673 estimate D2E/DX2 ! ! R18 R(8,9) 1.074 estimate D2E/DX2 ! ! R19 R(8,10) 1.0693 estimate D2E/DX2 ! ! R20 R(8,11) 2.2749 calc D2E/DXDY, step= 0.0026 ! ! R21 R(8,12) 2.4925 estimate D2E/DX2 ! ! R22 R(8,13) 2.498 estimate D2E/DX2 ! ! R23 R(9,11) 2.7312 estimate D2E/DX2 ! ! R24 R(10,11) 2.3818 estimate D2E/DX2 ! ! R25 R(11,12) 1.0731 estimate D2E/DX2 ! ! R26 R(11,13) 1.0701 estimate D2E/DX2 ! ! R27 R(11,14) 1.3582 estimate D2E/DX2 ! ! R28 R(14,15) 1.0703 estimate D2E/DX2 ! ! R29 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.8036 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.8606 estimate D2E/DX2 ! ! A3 A(2,1,11) 89.0078 estimate D2E/DX2 ! ! A4 A(2,1,13) 99.9808 estimate D2E/DX2 ! ! A5 A(3,1,8) 119.0504 estimate D2E/DX2 ! ! A6 A(3,1,11) 120.9764 estimate D2E/DX2 ! ! A7 A(3,1,13) 99.5153 estimate D2E/DX2 ! ! A8 A(1,2,4) 117.8366 estimate D2E/DX2 ! ! A9 A(1,2,5) 121.718 estimate D2E/DX2 ! ! A10 A(1,2,14) 89.918 estimate D2E/DX2 ! ! A11 A(1,2,15) 100.763 estimate D2E/DX2 ! ! A12 A(4,2,5) 119.0858 estimate D2E/DX2 ! ! A13 A(4,2,14) 120.369 estimate D2E/DX2 ! ! A14 A(4,2,15) 98.7799 estimate D2E/DX2 ! ! A15 A(2,5,6) 120.416 estimate D2E/DX2 ! ! A16 A(2,5,7) 121.3814 estimate D2E/DX2 ! ! A17 A(2,5,16) 127.0303 estimate D2E/DX2 ! ! A18 A(6,5,7) 114.9382 estimate D2E/DX2 ! ! A19 A(6,5,15) 86.9471 estimate D2E/DX2 ! ! A20 A(6,5,16) 89.8012 estimate D2E/DX2 ! ! A21 A(7,5,15) 108.5244 estimate D2E/DX2 ! ! A22 A(7,5,16) 68.4462 estimate D2E/DX2 ! ! A23 A(15,5,16) 43.1044 estimate D2E/DX2 ! ! A24 A(5,7,11) 83.5715 estimate D2E/DX2 ! ! A25 A(1,8,9) 120.5222 estimate D2E/DX2 ! ! A26 A(1,8,10) 121.5459 estimate D2E/DX2 ! ! A27 A(1,8,12) 125.8972 estimate D2E/DX2 ! ! A28 A(9,8,10) 115.0442 estimate D2E/DX2 ! ! A29 A(9,8,12) 90.9848 estimate D2E/DX2 ! ! A30 A(9,8,13) 87.5761 estimate D2E/DX2 ! ! A31 A(10,8,12) 67.2559 estimate D2E/DX2 ! ! A32 A(10,8,13) 107.0743 estimate D2E/DX2 ! ! A33 A(12,8,13) 42.6172 estimate D2E/DX2 ! ! A34 A(1,11,7) 56.4735 estimate D2E/DX2 ! ! A35 A(1,11,9) 44.3871 estimate D2E/DX2 ! ! A36 A(1,11,10) 46.6804 estimate D2E/DX2 ! ! A37 A(1,11,12) 116.1626 estimate D2E/DX2 ! ! A38 A(1,11,14) 90.1464 estimate D2E/DX2 ! ! A39 A(7,11,8) 60.2437 estimate D2E/DX2 ! ! A40 A(7,11,9) 81.6965 estimate D2E/DX2 ! ! A41 A(7,11,10) 44.9485 estimate D2E/DX2 ! ! A42 A(7,11,12) 96.5452 estimate D2E/DX2 ! ! A43 A(7,11,13) 135.3886 estimate D2E/DX2 ! ! A44 A(8,11,14) 108.8685 estimate D2E/DX2 ! ! A45 A(9,11,10) 40.7033 estimate D2E/DX2 ! ! A46 A(9,11,12) 78.6533 estimate D2E/DX2 ! ! A47 A(9,11,13) 75.7547 estimate D2E/DX2 ! ! A48 A(9,11,14) 131.263 estimate D2E/DX2 ! ! A49 A(10,11,12) 72.5898 estimate D2E/DX2 ! ! A50 A(10,11,13) 114.746 estimate D2E/DX2 ! ! A51 A(10,11,14) 98.688 estimate D2E/DX2 ! ! A52 A(12,11,13) 115.5908 estimate D2E/DX2 ! ! A53 A(12,11,14) 120.6538 estimate D2E/DX2 ! ! A54 A(13,11,14) 120.7273 estimate D2E/DX2 ! ! A55 A(2,14,6) 44.9195 estimate D2E/DX2 ! ! A56 A(2,14,7) 47.0275 estimate D2E/DX2 ! ! A57 A(2,14,11) 90.9277 estimate D2E/DX2 ! ! A58 A(2,14,16) 116.4786 estimate D2E/DX2 ! ! A59 A(5,14,11) 109.4584 estimate D2E/DX2 ! ! A60 A(6,14,7) 41.33 estimate D2E/DX2 ! ! A61 A(6,14,11) 132.3714 estimate D2E/DX2 ! ! A62 A(6,14,15) 76.3528 estimate D2E/DX2 ! ! A63 A(6,14,16) 78.2401 estimate D2E/DX2 ! ! A64 A(7,14,15) 115.7654 estimate D2E/DX2 ! ! A65 A(7,14,16) 72.8807 estimate D2E/DX2 ! ! A66 A(11,14,15) 120.5425 estimate D2E/DX2 ! ! A67 A(11,14,16) 120.4521 estimate D2E/DX2 ! ! A68 A(15,14,16) 115.4801 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.1013 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 166.6619 estimate D2E/DX2 ! ! D3 D(3,1,2,14) 124.9192 estimate D2E/DX2 ! ! D4 D(3,1,2,15) 106.1279 estimate D2E/DX2 ! ! D5 D(8,1,2,4) -166.8203 estimate D2E/DX2 ! ! D6 D(8,1,2,5) -0.2597 estimate D2E/DX2 ! ! D7 D(8,1,2,14) -42.0024 estimate D2E/DX2 ! ! D8 D(8,1,2,15) -60.7937 estimate D2E/DX2 ! ! D9 D(11,1,2,4) -124.8454 estimate D2E/DX2 ! ! D10 D(11,1,2,5) 41.7152 estimate D2E/DX2 ! ! D11 D(11,1,2,14) -0.0275 estimate D2E/DX2 ! ! D12 D(11,1,2,15) -18.8188 estimate D2E/DX2 ! ! D13 D(13,1,2,4) -106.3116 estimate D2E/DX2 ! ! D14 D(13,1,2,5) 60.249 estimate D2E/DX2 ! ! D15 D(13,1,2,14) 18.5063 estimate D2E/DX2 ! ! D16 D(13,1,2,15) -0.285 estimate D2E/DX2 ! ! D17 D(2,1,8,9) 171.2971 estimate D2E/DX2 ! ! D18 D(2,1,8,10) -28.8914 estimate D2E/DX2 ! ! D19 D(2,1,8,12) 54.4661 estimate D2E/DX2 ! ! D20 D(3,1,8,9) 4.5333 estimate D2E/DX2 ! ! D21 D(3,1,8,10) 164.3448 estimate D2E/DX2 ! ! D22 D(3,1,8,12) -112.2978 estimate D2E/DX2 ! ! D23 D(2,1,11,7) -44.6145 estimate D2E/DX2 ! ! D24 D(2,1,11,9) -160.0326 estimate D2E/DX2 ! ! D25 D(2,1,11,10) -101.7845 estimate D2E/DX2 ! ! D26 D(2,1,11,12) -124.6444 estimate D2E/DX2 ! ! D27 D(2,1,11,14) 0.0575 estimate D2E/DX2 ! ! D28 D(3,1,11,7) -166.8715 estimate D2E/DX2 ! ! D29 D(3,1,11,9) 77.7104 estimate D2E/DX2 ! ! D30 D(3,1,11,10) 135.9585 estimate D2E/DX2 ! ! D31 D(3,1,11,12) 113.0986 estimate D2E/DX2 ! ! D32 D(3,1,11,14) -122.1996 estimate D2E/DX2 ! ! D33 D(1,2,5,6) -171.5705 estimate D2E/DX2 ! ! D34 D(1,2,5,7) 29.8704 estimate D2E/DX2 ! ! D35 D(1,2,5,16) -55.6046 estimate D2E/DX2 ! ! D36 D(4,2,5,6) -5.1727 estimate D2E/DX2 ! ! D37 D(4,2,5,7) -163.7318 estimate D2E/DX2 ! ! D38 D(4,2,5,16) 110.7932 estimate D2E/DX2 ! ! D39 D(1,2,14,6) 159.8286 estimate D2E/DX2 ! ! D40 D(1,2,14,7) 101.1072 estimate D2E/DX2 ! ! D41 D(1,2,14,11) 0.0579 estimate D2E/DX2 ! ! D42 D(1,2,14,16) 125.1122 estimate D2E/DX2 ! ! D43 D(4,2,14,6) -77.4622 estimate D2E/DX2 ! ! D44 D(4,2,14,7) -136.1836 estimate D2E/DX2 ! ! D45 D(4,2,14,11) 122.7671 estimate D2E/DX2 ! ! D46 D(4,2,14,16) -112.1786 estimate D2E/DX2 ! ! D47 D(2,5,7,11) -74.7717 estimate D2E/DX2 ! ! D48 D(6,5,7,11) 125.5718 estimate D2E/DX2 ! ! D49 D(15,5,7,11) 30.1859 estimate D2E/DX2 ! ! D50 D(16,5,7,11) 46.3953 estimate D2E/DX2 ! ! D51 D(14,5,15,2) -111.4883 estimate D2E/DX2 ! ! D52 D(5,7,11,1) 61.61 estimate D2E/DX2 ! ! D53 D(5,7,11,8) 94.0823 estimate D2E/DX2 ! ! D54 D(5,7,11,9) 101.2888 estimate D2E/DX2 ! ! D55 D(5,7,11,10) 121.5316 estimate D2E/DX2 ! ! D56 D(5,7,11,12) 178.763 estimate D2E/DX2 ! ! D57 D(5,7,11,13) 41.4238 estimate D2E/DX2 ! ! D58 D(11,8,13,1) 110.4667 estimate D2E/DX2 ! ! D59 D(1,11,14,2) -0.0286 estimate D2E/DX2 ! ! D60 D(1,11,14,5) -21.3999 estimate D2E/DX2 ! ! D61 D(1,11,14,6) -19.3267 estimate D2E/DX2 ! ! D62 D(1,11,14,15) 80.3119 estimate D2E/DX2 ! ! D63 D(1,11,14,16) -121.818 estimate D2E/DX2 ! ! D64 D(8,11,14,2) 20.8956 estimate D2E/DX2 ! ! D65 D(8,11,14,5) -0.4758 estimate D2E/DX2 ! ! D66 D(8,11,14,6) 1.5975 estimate D2E/DX2 ! ! D67 D(8,11,14,15) 101.2361 estimate D2E/DX2 ! ! D68 D(8,11,14,16) -100.8938 estimate D2E/DX2 ! ! D69 D(9,11,14,2) 18.4469 estimate D2E/DX2 ! ! D70 D(9,11,14,5) -2.9244 estimate D2E/DX2 ! ! D71 D(9,11,14,6) -0.8512 estimate D2E/DX2 ! ! D72 D(9,11,14,15) 98.7874 estimate D2E/DX2 ! ! D73 D(9,11,14,16) -103.3425 estimate D2E/DX2 ! ! D74 D(10,11,14,2) 46.0522 estimate D2E/DX2 ! ! D75 D(10,11,14,5) 24.6809 estimate D2E/DX2 ! ! D76 D(10,11,14,6) 26.7541 estimate D2E/DX2 ! ! D77 D(10,11,14,15) 126.3927 estimate D2E/DX2 ! ! D78 D(10,11,14,16) -75.7372 estimate D2E/DX2 ! ! D79 D(12,11,14,2) 120.9059 estimate D2E/DX2 ! ! D80 D(12,11,14,5) 99.5345 estimate D2E/DX2 ! ! D81 D(12,11,14,6) 101.6078 estimate D2E/DX2 ! ! D82 D(12,11,14,15) -158.7536 estimate D2E/DX2 ! ! D83 D(12,11,14,16) -0.8835 estimate D2E/DX2 ! ! D84 D(13,11,14,2) -79.6407 estimate D2E/DX2 ! ! D85 D(13,11,14,5) -101.0121 estimate D2E/DX2 ! ! D86 D(13,11,14,6) -98.9388 estimate D2E/DX2 ! ! D87 D(13,11,14,15) 0.6998 estimate D2E/DX2 ! ! D88 D(13,11,14,16) 158.5699 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322023 -0.654270 -0.293903 2 6 0 1.259022 0.755915 -0.290114 3 1 0 1.870891 -1.129328 -1.086167 4 1 0 1.761538 1.282715 -1.080326 5 6 0 0.384536 1.428123 0.497926 6 1 0 0.258487 2.489188 0.388393 7 1 0 0.060845 1.030013 1.436423 8 6 0 0.516689 -1.408143 0.492369 9 1 0 0.482553 -2.475097 0.374195 10 1 0 0.148735 -1.044349 1.428195 11 6 0 -1.531605 -0.732436 -0.230754 12 1 0 -1.971935 -1.294068 0.570647 13 1 0 -1.369540 -1.273370 -1.139734 14 6 0 -1.572226 0.625201 -0.228912 15 1 0 -1.453599 1.174118 -1.140011 16 1 0 -2.058609 1.153837 0.568709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411596 0.000000 3 H 1.074532 2.135937 0.000000 4 H 2.136245 1.074465 2.414528 0.000000 5 C 2.417071 1.355580 3.355467 2.099562 0.000000 6 H 3.387914 2.113215 4.227036 2.423195 1.074125 7 H 2.724226 2.119361 3.781863 3.047990 1.069600 8 C 1.354663 2.417951 2.098422 3.356149 2.839348 9 H 2.113404 3.388753 2.423063 4.227598 3.906410 10 H 2.119998 2.725119 3.048780 3.782729 2.652191 11 C 2.855397 3.163275 3.530756 3.953150 2.978353 12 H 3.465105 3.922043 4.188017 4.827457 3.601190 13 H 2.888464 3.427709 3.244073 4.042369 3.613416 14 C 3.165114 2.834924 3.958322 3.503029 2.236492 15 H 3.429720 2.873244 4.044873 3.217524 2.475095 16 H 3.929634 3.450013 4.836572 4.162865 2.459512 6 7 8 9 10 6 H 0.000000 7 H 1.807380 0.000000 8 C 3.907258 2.653985 0.000000 9 H 4.969359 3.686728 1.074021 0.000000 10 H 3.684985 2.076239 1.069349 1.808146 0.000000 11 C 3.737196 2.902000 2.274862 2.731238 2.381794 12 H 4.395569 3.206730 2.492467 2.730922 2.301085 13 H 4.375213 3.740075 2.497956 2.677008 2.991968 14 C 2.684590 2.367306 3.003049 3.767984 2.914637 15 H 2.645121 2.992043 3.635213 4.399803 3.752966 16 H 2.680412 2.293544 3.633419 4.434467 3.231580 11 12 13 14 15 11 C 0.000000 12 H 1.073110 0.000000 13 H 1.070103 1.813481 0.000000 14 C 1.358246 2.117229 2.115479 0.000000 15 H 2.113713 3.047452 2.448931 1.070272 0.000000 16 H 2.115396 2.449440 3.047118 1.073417 1.812780 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 1.322023 -0.654270 -0.293903 2 6 0 1.259022 0.755915 -0.290114 3 1 0 1.870891 -1.129328 -1.086167 4 1 0 1.761538 1.282715 -1.080326 5 6 0 0.384536 1.428123 0.497926 6 1 0 0.258487 2.489188 0.388393 7 1 0 0.060845 1.030013 1.436423 8 6 0 0.516689 -1.408143 0.492369 9 1 0 0.482553 -2.475097 0.374195 10 1 0 0.148735 -1.044349 1.428195 11 6 0 -1.531605 -0.732436 -0.230754 12 1 0 -1.971935 -1.294068 0.570647 13 1 0 -1.369540 -1.273370 -1.139734 14 6 0 -1.572226 0.625201 -0.228912 15 1 0 -1.453599 1.174118 -1.140011 16 1 0 -2.058609 1.153837 0.568709 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4262351 3.5796062 2.3295008 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2309801070 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.604348865 A.U. after 13 cycles Convg = 0.3008D-08 -V/T = 2.0014 ********************************************************************** 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 -- -11.16985 -11.16903 -11.15819 -11.15767 -11.15748 Alpha occ. eigenvalues -- -11.15687 -1.09809 -1.01762 -0.98363 -0.84649 Alpha occ. eigenvalues -- -0.79196 -0.71433 -0.67705 -0.64118 -0.59938 Alpha occ. eigenvalues -- -0.57074 -0.56872 -0.51583 -0.49726 -0.48169 Alpha occ. eigenvalues -- -0.47630 -0.30727 -0.30231 Alpha virt. eigenvalues -- 0.13956 0.17872 0.26541 0.27933 0.31754 Alpha virt. eigenvalues -- 0.32545 0.33239 0.33556 0.35453 0.39504 Alpha virt. eigenvalues -- 0.39742 0.43668 0.44645 0.50305 0.54175 Alpha virt. eigenvalues -- 0.59951 0.67118 0.83299 0.88595 0.92632 Alpha virt. eigenvalues -- 0.97228 1.00202 1.00938 1.02976 1.06011 Alpha virt. eigenvalues -- 1.08528 1.08646 1.10560 1.12352 1.18340 Alpha virt. eigenvalues -- 1.20083 1.30631 1.32311 1.33356 1.33693 Alpha virt. eigenvalues -- 1.37503 1.38368 1.40191 1.42717 1.44217 Alpha virt. eigenvalues -- 1.47757 1.53182 1.58381 1.64191 1.67523 Alpha virt. eigenvalues -- 1.77433 1.87480 1.91740 2.20539 2.28733 Alpha virt. eigenvalues -- 2.74851 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.231519 0.401806 0.405749 -0.038329 -0.100482 0.003262 2 C 0.401806 5.234138 -0.038319 0.405975 0.489062 -0.046621 3 H 0.405749 -0.038319 0.450974 -0.001439 0.002394 -0.000044 4 H -0.038329 0.405975 -0.001439 0.451252 -0.039719 -0.002550 5 C -0.100482 0.489062 0.002394 -0.039719 5.313609 0.391851 6 H 0.003262 -0.046621 -0.000044 -0.002550 0.391851 0.467587 7 H -0.000027 -0.053787 0.000049 0.001958 0.402738 -0.024001 8 C 0.489901 -0.099914 -0.039620 0.002387 -0.026311 0.000156 9 H -0.046776 0.003211 -0.002522 -0.000044 0.000149 0.000000 10 H -0.053874 0.000024 0.001950 0.000050 0.000014 -0.000035 11 C -0.024291 -0.021420 0.000503 -0.000030 -0.015847 0.000390 12 H 0.000415 0.000078 -0.000005 0.000000 0.000946 -0.000008 13 H -0.003167 0.000554 0.000084 0.000004 0.000653 -0.000009 14 C -0.020225 -0.027480 -0.000024 0.000516 0.016041 -0.003936 15 H 0.000572 -0.003535 0.000004 0.000096 -0.008614 -0.000303 16 H 0.000084 0.000471 0.000000 -0.000006 -0.009948 -0.000084 7 8 9 10 11 12 1 C -0.000027 0.489901 -0.046776 -0.053874 -0.024291 0.000415 2 C -0.053787 -0.099914 0.003211 0.000024 -0.021420 0.000078 3 H 0.000049 -0.039620 -0.002522 0.001950 0.000503 -0.000005 4 H 0.001958 0.002387 -0.000044 0.000050 -0.000030 0.000000 5 C 0.402738 -0.026311 0.000149 0.000014 -0.015847 0.000946 6 H -0.024001 0.000156 0.000000 -0.000035 0.000390 -0.000008 7 H 0.461520 0.000100 -0.000039 0.004050 -0.004737 0.000161 8 C 0.000100 5.301676 0.392286 0.402463 0.020170 -0.008777 9 H -0.000039 0.392286 0.467459 -0.023866 -0.003289 -0.000043 10 H 0.004050 0.402463 -0.023866 0.461112 -0.015479 -0.001746 11 C -0.004737 0.020170 -0.003289 -0.015479 5.331863 0.394740 12 H 0.000161 -0.008777 -0.000043 -0.001746 0.394740 0.477704 13 H 0.000008 -0.007423 -0.000247 0.000525 0.398074 -0.024291 14 C -0.017260 -0.014032 0.000327 -0.004357 0.472586 -0.050349 15 H 0.000607 0.000635 -0.000008 0.000010 -0.046435 0.002178 16 H -0.001988 0.000911 -0.000006 0.000142 -0.050087 -0.002303 13 14 15 16 1 C -0.003167 -0.020225 0.000572 0.000084 2 C 0.000554 -0.027480 -0.003535 0.000471 3 H 0.000084 -0.000024 0.000004 0.000000 4 H 0.000004 0.000516 0.000096 -0.000006 5 C 0.000653 0.016041 -0.008614 -0.009948 6 H -0.000009 -0.003936 -0.000303 -0.000084 7 H 0.000008 -0.017260 0.000607 -0.001988 8 C -0.007423 -0.014032 0.000635 0.000911 9 H -0.000247 0.000327 -0.000008 -0.000006 10 H 0.000525 -0.004357 0.000010 0.000142 11 C 0.398074 0.472586 -0.046435 -0.050087 12 H -0.024291 -0.050349 0.002178 -0.002303 13 H 0.458512 -0.046616 -0.002369 0.002174 14 C -0.046616 5.343814 0.398150 0.394506 15 H -0.002369 0.398150 0.458950 -0.024381 16 H 0.002174 0.394506 -0.024381 0.477457 Mulliken atomic charges: 1 1 C -0.246136 2 C -0.244244 3 H 0.220264 4 H 0.219878 5 C -0.416536 6 H 0.214346 7 H 0.230644 8 C -0.414608 9 H 0.213408 10 H 0.229017 11 C -0.436712 12 H 0.211299 13 H 0.223536 14 C -0.441661 15 H 0.224443 16 H 0.213060 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025872 2 C -0.024366 5 C 0.028454 8 C 0.027817 11 C -0.001877 14 C -0.004157 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 600.9588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4780 Y= 0.0005 Z= 0.0705 Tot= 0.4832 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9578 YY= -35.7202 ZZ= -37.3950 XY= -0.3169 XZ= -3.4098 YZ= -0.1337 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2668 YY= 2.9708 ZZ= 1.2960 XY= -0.3169 XZ= -3.4098 YZ= -0.1337 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8911 YYY= -0.2240 ZZZ= 0.2994 XYY= -1.9662 XXY= 0.1571 XXZ= -2.3433 XZZ= -1.1435 YZZ= -0.0318 YYZ= -1.1303 XYZ= -0.0519 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.8525 YYYY= -302.0205 ZZZZ= -99.4171 XXXY= -1.5480 XXXZ= -21.4145 YYYX= -1.4665 YYYZ= -0.6530 ZZZX= -5.1224 ZZZY= -0.2212 XXYY= -120.7232 XXZZ= -81.1385 YYZZ= -69.7726 XXYZ= -0.2858 YYXZ= -5.8348 ZZXY= -0.0481 N-N= 2.272309801070D+02 E-N=-9.928321944690D+02 KE= 2.312793885537D+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 -0.000079780 -0.000083710 0.000088091 2 6 -0.000032587 0.000038959 0.000013683 3 1 0.000000644 0.000001654 0.000001383 4 1 -0.000008224 -0.000005690 -0.000013557 5 6 0.011773015 0.004769974 0.004401596 6 1 0.000003782 0.000001658 -0.000004107 7 1 -0.000012349 0.000006379 -0.000046764 8 6 0.010027738 -0.003228605 0.003438243 9 1 0.000004389 0.000009734 -0.000007529 10 1 0.000039733 0.000001804 0.000029715 11 6 -0.009841047 0.003365815 -0.003584111 12 1 -0.000069045 0.000029285 0.000042884 13 1 -0.000019507 0.000018929 -0.000007832 14 6 -0.011808576 -0.004905668 -0.004326680 15 1 -0.000002904 -0.000002678 0.000014662 16 1 0.000024719 -0.000017840 -0.000039677 ------------------------------------------------------------------- Cartesian Forces: Max 0.011808576 RMS 0.003555573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003239655 RMS 0.000640842 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00009372 RMS(Int)= 0.00032127 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00032127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.321986 -0.654212 -0.293889 2 6 0 1.259087 0.756037 -0.290072 3 1 0 1.870828 -1.129279 -1.086165 4 1 0 1.761594 1.282839 -1.080288 5 6 0 0.384874 1.428302 0.497987 6 1 0 0.258640 2.489160 0.388456 7 1 0 0.061025 1.030065 1.436361 8 6 0 0.516626 -1.408119 0.492370 9 1 0 0.482486 -2.475079 0.374186 10 1 0 0.148666 -1.044343 1.428195 11 6 0 -1.531699 -0.732479 -0.230772 12 1 0 -1.972008 -1.294100 0.570644 13 1 0 -1.369600 -1.273408 -1.139718 14 6 0 -1.572406 0.625011 -0.228972 15 1 0 -1.453667 1.173948 -1.139947 16 1 0 -2.058625 1.153707 0.568562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411657 0.000000 3 H 1.074532 2.135980 0.000000 4 H 2.136316 1.074465 2.414597 0.000000 5 C 2.417046 1.355443 3.355417 2.099398 0.000000 6 H 3.387785 2.113056 4.226909 2.423075 1.073942 7 H 2.724073 2.119201 3.781705 3.047844 1.069587 8 C 1.354690 2.418065 2.098426 3.356256 2.839485 9 H 2.113443 3.388873 2.423076 4.227713 3.906564 10 H 2.120013 2.725224 3.048781 3.782830 2.652368 11 C 2.855456 3.163493 3.530770 3.953349 2.978812 12 H 3.465150 3.922227 4.188027 4.827626 3.601617 13 H 2.888506 3.427907 3.244074 4.042562 3.613793 14 C 3.165142 2.835181 3.958304 3.503289 2.237117 15 H 3.429611 2.873321 4.044752 3.217658 2.475431 16 H 3.929494 3.450015 4.836398 4.162867 2.459892 6 7 8 9 10 6 H 0.000000 7 H 1.807240 0.000000 8 C 3.907191 2.653946 0.000000 9 H 4.969304 3.686717 1.074029 0.000000 10 H 3.684942 2.076274 1.069344 1.808143 0.000000 11 C 3.737341 2.902183 2.274876 2.731222 2.381819 12 H 4.395684 3.206935 2.492473 2.730906 2.301093 13 H 4.375317 3.740169 2.497941 2.676965 2.991953 14 C 2.684958 2.367594 3.002999 3.767882 2.914624 15 H 2.645334 2.992049 3.635050 4.399624 3.752818 16 H 2.680595 2.293748 3.633274 4.434312 3.231490 11 12 13 14 15 11 C 0.000000 12 H 1.073106 0.000000 13 H 1.070076 1.813467 0.000000 14 C 1.358101 2.117086 2.115321 0.000000 15 H 2.113564 3.047304 2.448800 1.070190 0.000000 16 H 2.115251 2.449340 3.046944 1.073308 1.812563 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 1.321426 -0.655352 -0.293893 2 6 0 1.259726 0.754951 -0.290076 3 1 0 1.869864 -1.130885 -1.086170 4 1 0 1.762681 1.281325 -1.080292 5 6 0 0.386085 1.427958 0.497983 6 1 0 0.260753 2.488923 0.388452 7 1 0 0.061898 1.029996 1.436357 8 6 0 0.515425 -1.408574 0.492366 9 1 0 0.480379 -2.475505 0.374181 10 1 0 0.147775 -1.044485 1.428191 11 6 0 -1.532325 -0.731193 -0.230777 12 1 0 -1.973110 -1.292439 0.570640 13 1 0 -1.370685 -1.272260 -1.139723 14 6 0 -1.571877 0.626331 -0.228977 15 1 0 -1.452672 1.175168 -1.139951 16 1 0 -2.057647 1.155441 0.568557 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4260918 3.5792359 2.3293032 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2285789416 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.604365013 A.U. after 10 cycles Convg = 0.1883D-08 -V/T = 2.0014 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 -0.000114589 -0.000157101 0.000132225 2 6 -0.000001182 0.000034054 -0.000026492 3 1 -0.000002843 0.000003513 -0.000001659 4 1 -0.000004255 -0.000017834 -0.000023051 5 6 0.011756562 0.004674545 0.004468795 6 1 0.000001889 0.000135150 -0.000019499 7 1 -0.000031908 0.000003942 -0.000042172 8 6 0.010141330 -0.003198874 0.003414056 9 1 0.000004526 0.000016630 -0.000012408 10 1 0.000026168 0.000006740 0.000025799 11 6 -0.009902735 0.003332798 -0.003590045 12 1 -0.000057905 0.000020261 0.000048804 13 1 -0.000006069 0.000001968 -0.000020578 14 6 -0.011830296 -0.004898077 -0.004346666 15 1 0.000021472 0.000026022 -0.000041117 16 1 -0.000000164 0.000016264 0.000034007 ------------------------------------------------------------------- Cartesian Forces: Max 0.011830296 RMS 0.003564192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003219698 RMS 0.000640492 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00010646 RMS(Int)= 0.00031691 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00031691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322109 -0.654397 -0.293859 2 6 0 1.258971 0.755865 -0.290104 3 1 0 1.870960 -1.129453 -1.086136 4 1 0 1.761457 1.282658 -1.080339 5 6 0 0.384453 1.428136 0.497917 6 1 0 0.258416 2.489206 0.388366 7 1 0 0.060763 1.030041 1.436412 8 6 0 0.517092 -1.408383 0.492465 9 1 0 0.482684 -2.475134 0.374242 10 1 0 0.148929 -1.044504 1.428199 11 6 0 -1.531774 -0.732282 -0.230809 12 1 0 -1.971921 -1.293947 0.570505 13 1 0 -1.369575 -1.273172 -1.139680 14 6 0 -1.572353 0.625293 -0.228934 15 1 0 -1.453695 1.174182 -1.140001 16 1 0 -2.058710 1.153939 0.568694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411679 0.000000 3 H 1.074532 2.136029 0.000000 4 H 2.136296 1.074465 2.414602 0.000000 5 C 2.417240 1.355621 3.355621 2.099571 0.000000 6 H 3.388084 2.113269 4.227192 2.423219 1.074130 7 H 2.724365 2.119371 3.781994 3.047985 1.069592 8 C 1.354568 2.418009 2.098271 3.356168 2.839623 9 H 2.113310 3.388706 2.422988 4.227537 3.906464 10 H 2.119911 2.725085 3.048687 3.782685 2.652328 11 C 2.855642 3.163282 3.530995 3.953108 2.978317 12 H 3.465081 3.921867 4.187989 4.827245 3.601042 13 H 2.888506 3.427539 3.244163 4.042172 3.613226 14 C 3.165396 2.834993 3.958577 3.503043 2.236506 15 H 3.429977 2.873303 4.045116 3.217535 2.475087 16 H 3.929888 3.450074 4.836802 4.162879 2.459520 6 7 8 9 10 6 H 0.000000 7 H 1.807381 0.000000 8 C 3.907550 2.654277 0.000000 9 H 4.969423 3.686797 1.073833 0.000000 10 H 3.685152 2.076435 1.069369 1.808015 0.000000 11 C 3.737130 2.901997 2.275541 2.731604 2.382132 12 H 4.395432 3.206637 2.492864 2.731081 2.301275 13 H 4.375017 3.739908 2.498338 2.677226 2.992014 14 C 2.684575 2.367333 3.003670 3.768242 2.914983 15 H 2.645092 2.992033 3.635737 4.400000 3.753215 16 H 2.680397 2.293568 3.634015 4.434712 3.231961 11 12 13 14 15 11 C 0.000000 12 H 1.072987 0.000000 13 H 1.070008 1.813280 0.000000 14 C 1.358183 2.117130 2.115360 0.000000 15 H 2.113606 3.047302 2.448800 1.070234 0.000000 16 H 2.115349 2.449426 3.047018 1.073416 1.812758 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 1.322746 -0.653079 -0.293866 2 6 0 1.258221 0.757119 -0.290111 3 1 0 1.872063 -1.127596 -1.086143 4 1 0 1.760189 1.284407 -1.080346 5 6 0 0.383042 1.428530 0.497910 6 1 0 0.255961 2.489476 0.388360 7 1 0 0.059744 1.030118 1.436405 8 6 0 0.518470 -1.407856 0.492458 9 1 0 0.485111 -2.474641 0.374235 10 1 0 0.149949 -1.044340 1.428193 11 6 0 -1.531059 -0.733771 -0.230816 12 1 0 -1.970654 -1.295868 0.570498 13 1 0 -1.368329 -1.274501 -1.139687 14 6 0 -1.572973 0.623764 -0.228941 15 1 0 -1.454855 1.172770 -1.140007 16 1 0 -2.059851 1.151932 0.568687 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4258667 3.5791613 2.3292197 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2247439258 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.604363397 A.U. after 9 cycles Convg = 0.7462D-08 -V/T = 2.0014 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 -0.000068613 -0.000081735 0.000073891 2 6 -0.000077277 0.000092796 0.000064101 3 1 0.000003951 0.000016715 -0.000009509 4 1 -0.000011274 -0.000008500 -0.000017069 5 6 0.011895926 0.004730282 0.004369769 6 1 0.000004131 -0.000004094 -0.000010056 7 1 -0.000026508 0.000000715 -0.000047299 8 6 0.009992644 -0.003085880 0.003500023 9 1 0.000023788 -0.000125232 -0.000025752 10 1 0.000033456 -0.000002355 0.000013931 11 6 -0.009861704 0.003451674 -0.003599568 12 1 -0.000097892 -0.000013093 0.000120481 13 1 0.000006001 -0.000016281 -0.000069163 14 6 -0.011860387 -0.004958427 -0.004323804 15 1 0.000009326 0.000017942 -0.000006030 16 1 0.000034432 -0.000014526 -0.000033946 ------------------------------------------------------------------- Cartesian Forces: Max 0.011895926 RMS 0.003567134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003258589 RMS 0.000641138 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.01700 0.00899 0.02148 0.02498 0.02765 Eigenvalues --- 0.02831 0.03173 0.03588 0.04100 0.04422 Eigenvalues --- 0.04738 0.04829 0.05131 0.05437 0.05494 Eigenvalues --- 0.05720 0.06058 0.06469 0.07343 0.07408 Eigenvalues --- 0.08439 0.09466 0.09570 0.10738 0.11868 Eigenvalues --- 0.12125 0.13264 0.15705 0.27113 0.28647 Eigenvalues --- 0.29870 0.30147 0.30570 0.30965 0.31163 Eigenvalues --- 0.32370 0.36588 0.36665 0.36673 0.37862 Eigenvalues --- 0.40372 0.44012 Eigenvectors required to have negative eigenvalues: R12 R20 R15 R23 R14 1 0.34099 0.33515 0.25065 0.23800 0.21216 R21 R13 R22 R8 D18 1 0.20224 0.18093 0.17768 0.17361 0.15984 RFO step: Lambda0=3.379362565D-03 Lambda=-9.36286320D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.876 Iteration 1 RMS(Cart)= 0.01039589 RMS(Int)= 0.00029723 Iteration 2 RMS(Cart)= 0.00018203 RMS(Int)= 0.00021403 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00021403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66753 0.00066 0.00000 -0.02430 -0.02427 2.64326 R2 2.03057 0.00000 0.00000 -0.00075 -0.00075 2.02982 R3 2.55994 -0.00036 0.00000 0.02176 0.02178 2.58172 R4 5.39592 0.00129 0.00000 -0.05589 -0.05569 5.34023 R5 5.45841 0.00036 0.00000 -0.00068 -0.00060 5.45781 R6 2.03045 0.00000 0.00000 -0.00065 -0.00065 2.02980 R7 2.56167 -0.00055 0.00000 0.02102 0.02096 2.58263 R8 5.35723 0.00158 0.00000 -0.05523 -0.05513 5.30210 R9 5.42964 0.00063 0.00000 -0.00541 -0.00535 5.42429 R10 2.02980 -0.00091 0.00000 -0.00036 -0.00034 2.02947 R11 2.02125 -0.00014 0.00000 -0.00064 -0.00042 2.02083 R12 4.22636 0.00324 0.00000 -0.10888 -0.10903 4.11733 R13 4.67725 0.00167 0.00000 -0.05302 -0.05309 4.62416 R14 4.64780 0.00195 0.00000 -0.06547 -0.06546 4.58235 R15 5.07314 0.00181 0.00000 -0.08288 -0.08296 4.99018 R16 5.48398 0.00088 0.00000 -0.01614 -0.01610 5.46788 R17 4.47356 0.00158 0.00000 -0.03997 -0.03995 4.43361 R18 2.02961 -0.00075 0.00000 -0.00059 -0.00061 2.02900 R19 2.02078 0.00007 0.00000 0.00001 0.00022 2.02100 R20 4.29887 0.00292 0.00000 -0.12769 -0.12780 4.17107 R21 4.71008 0.00173 0.00000 -0.07525 -0.07525 4.63483 R22 4.72045 0.00153 0.00000 -0.06541 -0.06561 4.65484 R23 5.16129 0.00144 0.00000 -0.09921 -0.09920 5.06209 R24 4.50094 0.00156 0.00000 -0.04445 -0.04448 4.45646 R25 2.02788 -0.00050 0.00000 -0.00091 -0.00091 2.02698 R26 2.02220 -0.00054 0.00000 -0.00227 -0.00221 2.01999 R27 2.56671 -0.00109 0.00000 0.02485 0.02454 2.59125 R28 2.02252 -0.00059 0.00000 -0.00198 -0.00199 2.02053 R29 2.02846 -0.00059 0.00000 -0.00086 -0.00089 2.02758 A1 2.05606 0.00002 0.00000 0.00800 0.00796 2.06402 A2 2.12687 0.00037 0.00000 -0.00876 -0.00892 2.11795 A3 1.55348 -0.00015 0.00000 0.00818 0.00821 1.56169 A4 1.74499 -0.00020 0.00000 0.00682 0.00674 1.75174 A5 2.07782 -0.00033 0.00000 -0.00204 -0.00190 2.07592 A6 2.11144 -0.00015 0.00000 0.00380 0.00353 2.11497 A7 1.73687 0.00001 0.00000 0.00268 0.00263 1.73950 A8 2.05664 -0.00001 0.00000 0.00909 0.00910 2.06574 A9 2.12438 0.00035 0.00000 -0.00842 -0.00866 2.11572 A10 1.56937 -0.00017 0.00000 0.00073 0.00074 1.57011 A11 1.75865 -0.00020 0.00000 -0.00085 -0.00100 1.75764 A12 2.07844 -0.00028 0.00000 -0.00347 -0.00331 2.07513 A13 2.10084 -0.00011 0.00000 0.00514 0.00496 2.10580 A14 1.72403 0.00007 0.00000 0.00392 0.00393 1.72796 A15 2.10166 0.00057 0.00000 -0.00767 -0.00808 2.09358 A16 2.11851 -0.00018 0.00000 -0.00613 -0.00684 2.11167 A17 2.21710 -0.00081 0.00000 0.02023 0.02024 2.23734 A18 2.00605 0.00013 0.00000 -0.00576 -0.00635 1.99970 A19 1.51751 -0.00013 0.00000 0.00488 0.00490 1.52242 A20 1.56733 -0.00030 0.00000 0.00816 0.00821 1.57554 A21 1.89411 -0.00096 0.00000 0.03449 0.03455 1.92866 A22 1.19461 -0.00031 0.00000 0.02265 0.02272 1.21733 A23 0.75231 -0.00059 0.00000 0.00943 0.00939 0.76170 A24 1.45860 0.00068 0.00000 -0.02829 -0.02830 1.43029 A25 2.10351 0.00058 0.00000 -0.01104 -0.01178 2.09173 A26 2.12138 -0.00008 0.00000 -0.00562 -0.00669 2.11468 A27 2.19732 -0.00083 0.00000 0.02864 0.02871 2.22603 A28 2.00790 0.00002 0.00000 -0.00674 -0.00775 2.00016 A29 1.58798 -0.00036 0.00000 0.00920 0.00930 1.59728 A30 1.52849 -0.00023 0.00000 0.00487 0.00483 1.53332 A31 1.17384 -0.00034 0.00000 0.02761 0.02758 1.20141 A32 1.86880 -0.00083 0.00000 0.04178 0.04182 1.91062 A33 0.74381 -0.00047 0.00000 0.01136 0.01131 0.75512 A34 0.98565 -0.00026 0.00000 0.00680 0.00670 0.99234 A35 0.77470 -0.00027 0.00000 0.01291 0.01288 0.78758 A36 0.81473 -0.00032 0.00000 0.01236 0.01224 0.82697 A37 2.02742 -0.00053 0.00000 0.02889 0.02889 2.05631 A38 1.57335 0.00026 0.00000 -0.00809 -0.00808 1.56527 A39 1.05145 -0.00013 0.00000 0.00831 0.00816 1.05961 A40 1.42587 -0.00033 0.00000 0.01456 0.01453 1.44040 A41 0.78450 0.00004 0.00000 0.00384 0.00392 0.78842 A42 1.68503 0.00000 0.00000 0.00563 0.00548 1.69051 A43 2.36298 -0.00061 0.00000 0.03004 0.02980 2.39277 A44 1.90011 0.00023 0.00000 -0.00212 -0.00222 1.89789 A45 0.71041 -0.00035 0.00000 0.01141 0.01129 0.72170 A46 1.37276 -0.00031 0.00000 0.01979 0.01988 1.39263 A47 1.32217 -0.00028 0.00000 0.02044 0.02033 1.34250 A48 2.29097 0.00001 0.00000 0.00451 0.00451 2.29548 A49 1.26693 -0.00022 0.00000 0.01383 0.01385 1.28078 A50 2.00270 -0.00065 0.00000 0.03388 0.03369 2.03639 A51 1.72243 0.00029 0.00000 -0.00480 -0.00470 1.71773 A52 2.01744 0.00001 0.00000 0.00142 0.00034 2.01778 A53 2.10581 0.00016 0.00000 -0.01277 -0.01289 2.09292 A54 2.10709 0.00004 0.00000 -0.00436 -0.00439 2.10269 A55 0.78399 -0.00039 0.00000 0.01268 0.01274 0.79673 A56 0.82079 -0.00047 0.00000 0.01181 0.01175 0.83254 A57 1.58699 0.00006 0.00000 -0.00083 -0.00087 1.58611 A58 2.03293 -0.00060 0.00000 0.02562 0.02573 2.05867 A59 1.91041 -0.00002 0.00000 0.00559 0.00555 1.91596 A60 0.72135 -0.00045 0.00000 0.00963 0.00961 0.73095 A61 2.31032 -0.00032 0.00000 0.01142 0.01147 2.32179 A62 1.33261 -0.00031 0.00000 0.01864 0.01871 1.35131 A63 1.36555 -0.00035 0.00000 0.01583 0.01593 1.38148 A64 2.02049 -0.00077 0.00000 0.03028 0.03032 2.05080 A65 1.27201 -0.00009 0.00000 0.01125 0.01135 1.28336 A66 2.10386 0.00016 0.00000 -0.00484 -0.00533 2.09854 A67 2.10229 0.00039 0.00000 -0.01265 -0.01286 2.08942 A68 2.01551 -0.00022 0.00000 -0.00015 -0.00080 2.01471 D1 0.00177 -0.00003 0.00000 0.00229 0.00232 0.00409 D2 2.90880 0.00027 0.00000 -0.01169 -0.01159 2.89721 D3 2.18025 -0.00027 0.00000 0.01220 0.01213 2.19238 D4 1.85228 -0.00007 0.00000 0.00960 0.00958 1.86186 D5 -2.91156 -0.00030 0.00000 0.01649 0.01639 -2.89517 D6 -0.00453 0.00000 0.00000 0.00251 0.00249 -0.00205 D7 -0.73308 -0.00054 0.00000 0.02639 0.02620 -0.70688 D8 -1.06105 -0.00034 0.00000 0.02380 0.02366 -1.03739 D9 -2.17896 0.00023 0.00000 -0.01014 -0.01004 -2.18900 D10 0.72807 0.00053 0.00000 -0.02412 -0.02394 0.70412 D11 -0.00048 -0.00001 0.00000 -0.00024 -0.00023 -0.00071 D12 -0.32845 0.00019 0.00000 -0.00283 -0.00277 -0.33122 D13 -1.85549 0.00008 0.00000 -0.00769 -0.00767 -1.86316 D14 1.05154 0.00037 0.00000 -0.02167 -0.02158 1.02996 D15 0.32300 -0.00017 0.00000 0.00222 0.00214 0.32513 D16 -0.00497 0.00004 0.00000 -0.00038 -0.00041 -0.00538 D17 2.98970 -0.00066 0.00000 0.01522 0.01515 3.00485 D18 -0.50425 0.00108 0.00000 -0.06542 -0.06510 -0.56935 D19 0.95061 0.00012 0.00000 -0.01671 -0.01661 0.93400 D20 0.07912 -0.00098 0.00000 0.02834 0.02808 0.10720 D21 2.86836 0.00076 0.00000 -0.05230 -0.05216 2.81619 D22 -1.95997 -0.00020 0.00000 -0.00360 -0.00368 -1.96364 D23 -0.77867 0.00010 0.00000 0.00013 0.00025 -0.77842 D24 -2.79310 0.00001 0.00000 -0.00165 -0.00170 -2.79479 D25 -1.77647 -0.00019 0.00000 0.00176 0.00164 -1.77483 D26 -2.17545 -0.00014 0.00000 0.01029 0.01054 -2.16492 D27 0.00100 0.00002 0.00000 0.00048 0.00044 0.00145 D28 -2.91246 0.00023 0.00000 -0.01671 -0.01663 -2.92909 D29 1.35630 0.00014 0.00000 -0.01849 -0.01858 1.33772 D30 2.37292 -0.00007 0.00000 -0.01508 -0.01524 2.35769 D31 1.97394 -0.00001 0.00000 -0.00655 -0.00634 1.96760 D32 -2.13278 0.00015 0.00000 -0.01637 -0.01643 -2.14922 D33 -2.99447 0.00050 0.00000 -0.00535 -0.00535 -2.99982 D34 0.52134 -0.00118 0.00000 0.05768 0.05745 0.57879 D35 -0.97048 -0.00018 0.00000 0.01985 0.01976 -0.95072 D36 -0.09028 0.00083 0.00000 -0.01788 -0.01772 -0.10800 D37 -2.85766 -0.00084 0.00000 0.04515 0.04508 -2.81258 D38 1.93371 0.00016 0.00000 0.00732 0.00739 1.94110 D39 2.78953 -0.00007 0.00000 0.00350 0.00357 2.79311 D40 1.76465 0.00013 0.00000 0.00238 0.00241 1.76706 D41 0.00101 0.00002 0.00000 0.00048 0.00045 0.00146 D42 2.18362 0.00029 0.00000 -0.00546 -0.00565 2.17797 D43 -1.35197 -0.00024 0.00000 0.01701 0.01712 -1.33485 D44 -2.37685 -0.00004 0.00000 0.01589 0.01596 -2.36090 D45 2.14269 -0.00014 0.00000 0.01399 0.01400 2.15669 D46 -1.95789 0.00013 0.00000 0.00805 0.00790 -1.94999 D47 -1.30501 0.00064 0.00000 -0.02831 -0.02800 -1.33301 D48 2.19164 -0.00105 0.00000 0.03188 0.03199 2.22363 D49 0.52684 -0.00047 0.00000 0.01118 0.01150 0.53834 D50 0.80975 -0.00045 0.00000 0.00676 0.00698 0.81673 D51 -1.94584 0.00034 0.00000 0.00080 0.00059 -1.94524 D52 1.07530 0.00008 0.00000 0.00696 0.00719 1.08248 D53 1.64205 -0.00005 0.00000 0.01334 0.01352 1.65556 D54 1.76782 -0.00015 0.00000 0.01544 0.01559 1.78342 D55 2.12113 -0.00018 0.00000 0.01863 0.01872 2.13984 D56 3.12000 -0.00051 0.00000 0.03685 0.03714 -3.12605 D57 0.72298 0.00026 0.00000 -0.01307 -0.01381 0.70917 D58 1.92801 -0.00028 0.00000 0.00191 0.00214 1.93014 D59 -0.00050 -0.00001 0.00000 -0.00024 -0.00022 -0.00072 D60 -0.37350 0.00022 0.00000 -0.00604 -0.00605 -0.37955 D61 -0.33731 0.00014 0.00000 -0.00547 -0.00540 -0.34272 D62 1.40171 -0.00041 0.00000 0.02706 0.02707 1.42877 D63 -2.12613 0.00053 0.00000 -0.02611 -0.02599 -2.15212 D64 0.36470 -0.00017 0.00000 0.00468 0.00470 0.36940 D65 -0.00830 0.00006 0.00000 -0.00112 -0.00112 -0.00943 D66 0.02788 -0.00001 0.00000 -0.00055 -0.00048 0.02740 D67 1.76690 -0.00056 0.00000 0.03198 0.03199 1.79889 D68 -1.76093 0.00038 0.00000 -0.02119 -0.02107 -1.78200 D69 0.32196 -0.00011 0.00000 0.00354 0.00348 0.32544 D70 -0.05104 0.00012 0.00000 -0.00226 -0.00234 -0.05338 D71 -0.01486 0.00004 0.00000 -0.00169 -0.00170 -0.01655 D72 1.72417 -0.00051 0.00000 0.03083 0.03077 1.75494 D73 -1.80367 0.00043 0.00000 -0.02234 -0.02229 -1.82595 D74 0.80376 -0.00033 0.00000 0.01138 0.01128 0.81504 D75 0.43076 -0.00010 0.00000 0.00558 0.00545 0.43621 D76 0.46695 -0.00017 0.00000 0.00616 0.00610 0.47304 D77 2.20597 -0.00072 0.00000 0.03868 0.03856 2.24453 D78 -1.32186 0.00022 0.00000 -0.01449 -0.01449 -1.33635 D79 2.11021 -0.00042 0.00000 0.02474 0.02464 2.13485 D80 1.73721 -0.00019 0.00000 0.01893 0.01882 1.75602 D81 1.77339 -0.00027 0.00000 0.01951 0.01946 1.79285 D82 -2.77077 -0.00081 0.00000 0.05203 0.05193 -2.71884 D83 -0.01542 0.00013 0.00000 -0.00114 -0.00113 -0.01655 D84 -1.38999 0.00026 0.00000 -0.02648 -0.02648 -1.41648 D85 -1.76299 0.00049 0.00000 -0.03228 -0.03231 -1.79530 D86 -1.72681 0.00042 0.00000 -0.03171 -0.03167 -1.75847 D87 0.01221 -0.00013 0.00000 0.00082 0.00080 0.01302 D88 2.76757 0.00081 0.00000 -0.05235 -0.05225 2.71531 Item Value Threshold Converged? Maximum Force 0.003240 0.000450 NO RMS Force 0.000641 0.000300 NO Maximum Displacement 0.061795 0.001800 NO RMS Displacement 0.010410 0.001200 NO Predicted change in Energy= 1.835181D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.320381 -0.646538 -0.297761 2 6 0 1.260923 0.750941 -0.293017 3 1 0 1.872488 -1.129414 -1.082473 4 1 0 1.766029 1.285743 -1.075702 5 6 0 0.361127 1.419065 0.489135 6 1 0 0.242265 2.481042 0.382173 7 1 0 0.064821 1.032024 1.440961 8 6 0 0.483989 -1.396180 0.480027 9 1 0 0.462016 -2.463606 0.366224 10 1 0 0.149004 -1.042986 1.432287 11 6 0 -1.502983 -0.741161 -0.223378 12 1 0 -1.964576 -1.290457 0.573956 13 1 0 -1.369681 -1.278354 -1.137860 14 6 0 -1.541283 0.629534 -0.221240 15 1 0 -1.449775 1.172171 -1.137974 16 1 0 -2.046937 1.146224 0.571580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398751 0.000000 3 H 1.074134 2.129081 0.000000 4 H 2.130142 1.074123 2.417512 0.000000 5 C 2.409583 1.366669 3.353940 2.107187 0.000000 6 H 3.377337 2.118206 4.223530 2.424045 1.073948 7 H 2.723446 2.125170 3.782485 3.048290 1.069379 8 C 1.366187 2.410674 2.107249 3.355090 2.817939 9 H 2.116459 3.377300 2.422441 4.223413 3.885926 10 H 2.126584 2.726025 3.049899 3.785202 2.645039 11 C 2.825928 3.141718 3.504652 3.939700 2.940945 12 H 3.459113 3.914433 4.182434 4.824478 3.571778 13 H 2.888147 3.428101 3.246061 4.051066 3.594285 14 C 3.134221 2.805753 3.935664 3.478366 2.178797 15 H 3.418688 2.870412 4.042005 3.218411 2.446999 16 H 3.912618 3.441760 4.824553 4.155925 2.424874 6 7 8 9 10 6 H 0.000000 7 H 1.803378 0.000000 8 C 3.885982 2.644857 0.000000 9 H 4.949554 3.678621 1.073700 0.000000 10 H 3.678344 2.076735 1.069467 1.803504 0.000000 11 C 3.714186 2.893479 2.207235 2.678743 2.358259 12 H 4.373915 3.203758 2.452646 2.703291 2.294601 13 H 4.363706 3.747794 2.463236 2.649944 2.994571 14 C 2.640688 2.346163 2.949071 3.731734 2.896299 15 H 2.624307 2.994085 3.599138 4.374520 3.750901 16 H 2.656701 2.286567 3.588563 4.400896 3.218014 11 12 13 14 15 11 C 0.000000 12 H 1.072630 0.000000 13 H 1.068935 1.812280 0.000000 14 C 1.371232 2.120821 2.123600 0.000000 15 H 2.121358 3.043068 2.451834 1.069219 0.000000 16 H 2.118978 2.438073 3.042933 1.072948 1.811036 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 1.309133 -0.674013 -0.283265 2 6 0 1.278321 0.724396 -0.280716 3 1 0 1.858500 -1.169180 -1.062219 4 1 0 1.801561 1.247660 -1.059276 5 6 0 0.385178 1.411900 0.492214 6 1 0 0.289133 2.475944 0.382901 7 1 0 0.072141 1.032315 1.441684 8 6 0 0.450328 -1.405283 0.487557 9 1 0 0.407518 -2.472188 0.374806 10 1 0 0.113806 -1.043995 1.436231 11 6 0 -1.516148 -0.710616 -0.235143 12 1 0 -1.996321 -1.249241 0.558489 13 1 0 -1.385386 -1.251677 -1.147709 14 6 0 -1.526334 0.660579 -0.234971 15 1 0 -1.415176 1.199974 -1.151447 16 1 0 -2.028641 1.188610 0.552485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4683901 3.6617245 2.3703422 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2542941204 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602799697 A.U. after 13 cycles Convg = 0.5041D-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 0.000797649 0.004848333 -0.001706782 2 6 0.001264465 -0.004574909 -0.001932203 3 1 0.000645035 -0.000051040 0.000176449 4 1 0.000789485 -0.000072529 0.000151610 5 6 0.000498696 0.001961139 0.002225819 6 1 -0.000163764 0.000349074 -0.000019679 7 1 0.001525800 0.000073214 0.001556760 8 6 0.000408168 -0.001863367 0.001991851 9 1 -0.000682781 -0.000524036 -0.000178666 10 1 0.001451158 0.000143177 0.001254406 11 6 0.001901823 -0.002761720 0.000675709 12 1 -0.001887585 -0.000418475 -0.000623188 13 1 -0.001691076 -0.000276310 -0.001377324 14 6 -0.001314527 0.002733232 -0.000205390 15 1 -0.001567044 0.000201404 -0.001257107 16 1 -0.001975502 0.000232814 -0.000732264 ------------------------------------------------------------------- Cartesian Forces: Max 0.004848333 RMS 0.001574030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002499405 RMS 0.000465309 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02358 0.00904 0.02125 0.02498 0.02741 Eigenvalues --- 0.02794 0.03134 0.03565 0.04137 0.04401 Eigenvalues --- 0.04767 0.04896 0.05153 0.05469 0.05521 Eigenvalues --- 0.05804 0.06116 0.06458 0.07323 0.07447 Eigenvalues --- 0.08485 0.09410 0.09511 0.10669 0.11823 Eigenvalues --- 0.12032 0.13197 0.15783 0.26810 0.28381 Eigenvalues --- 0.29582 0.29835 0.30301 0.30665 0.30864 Eigenvalues --- 0.31998 0.36462 0.36664 0.36672 0.37614 Eigenvalues --- 0.40052 0.43926 Eigenvectors required to have negative eigenvalues: R20 R12 R23 R15 R21 1 0.33573 0.33096 0.24442 0.24248 0.18806 R14 D18 R8 D34 R22 1 0.18725 0.16725 0.16464 -0.16019 0.15780 RFO step: Lambda0=3.406706687D-06 Lambda=-2.46146003D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00284408 RMS(Int)= 0.00000813 Iteration 2 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000517 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64326 -0.00250 0.00000 -0.00411 -0.00411 2.63915 R2 2.02982 0.00023 0.00000 0.00058 0.00058 2.03040 R3 2.58172 0.00201 0.00000 0.00322 0.00322 2.58494 R4 5.34023 0.00033 0.00000 0.00038 0.00037 5.34060 R5 5.45781 0.00054 0.00000 0.01107 0.01108 5.46889 R6 2.02980 0.00022 0.00000 0.00071 0.00071 2.03051 R7 2.58263 0.00198 0.00000 0.00325 0.00326 2.58589 R8 5.30210 0.00076 0.00000 0.00952 0.00951 5.31162 R9 5.42429 0.00109 0.00000 0.01695 0.01694 5.44123 R10 2.02947 0.00037 0.00000 0.00117 0.00117 2.03063 R11 2.02083 0.00045 0.00000 0.00130 0.00129 2.02213 R12 4.11733 0.00013 0.00000 0.01731 0.01732 4.13465 R13 4.62416 0.00079 0.00000 0.02238 0.02239 4.64654 R14 4.58235 0.00072 0.00000 0.01995 0.01996 4.60230 R15 4.99018 0.00006 0.00000 0.01373 0.01373 5.00391 R16 5.46788 0.00115 0.00000 0.01612 0.01611 5.48399 R17 4.43361 0.00082 0.00000 0.01905 0.01906 4.45266 R18 2.02900 0.00037 0.00000 0.00124 0.00125 2.03025 R19 2.02100 0.00030 0.00000 0.00138 0.00139 2.02239 R20 4.17107 0.00012 0.00000 -0.00024 -0.00024 4.17082 R21 4.63483 0.00046 0.00000 0.00700 0.00700 4.64183 R22 4.65484 0.00065 0.00000 0.01060 0.01060 4.66544 R23 5.06209 0.00007 0.00000 -0.00589 -0.00590 5.05619 R24 4.45646 0.00111 0.00000 0.01355 0.01355 4.47002 R25 2.02698 0.00048 0.00000 0.00166 0.00166 2.02864 R26 2.01999 0.00051 0.00000 0.00202 0.00202 2.02202 R27 2.59125 0.00248 0.00000 0.00473 0.00473 2.59598 R28 2.02053 0.00027 0.00000 0.00220 0.00220 2.02273 R29 2.02758 0.00023 0.00000 0.00166 0.00165 2.02923 A1 2.06402 -0.00030 0.00000 -0.00056 -0.00057 2.06345 A2 2.11795 0.00047 0.00000 0.00228 0.00228 2.12023 A3 1.56169 0.00038 0.00000 0.00265 0.00264 1.56433 A4 1.75174 0.00033 0.00000 0.00188 0.00188 1.75361 A5 2.07592 -0.00009 0.00000 -0.00095 -0.00095 2.07498 A6 2.11497 0.00003 0.00000 0.00089 0.00089 2.11586 A7 1.73950 -0.00003 0.00000 0.00107 0.00108 1.74057 A8 2.06574 -0.00040 0.00000 -0.00182 -0.00182 2.06392 A9 2.11572 0.00046 0.00000 0.00203 0.00203 2.11775 A10 1.57011 0.00056 0.00000 -0.00097 -0.00097 1.56914 A11 1.75764 0.00045 0.00000 -0.00141 -0.00141 1.75623 A12 2.07513 0.00001 0.00000 0.00087 0.00086 2.07598 A13 2.10580 0.00002 0.00000 0.00292 0.00292 2.10871 A14 1.72796 0.00004 0.00000 0.00351 0.00350 1.73147 A15 2.09358 0.00029 0.00000 0.00282 0.00281 2.09639 A16 2.11167 -0.00047 0.00000 -0.00254 -0.00255 2.10912 A17 2.23734 -0.00034 0.00000 -0.00559 -0.00559 2.23175 A18 1.99970 0.00026 0.00000 0.00138 0.00138 2.00109 A19 1.52242 -0.00011 0.00000 -0.00105 -0.00105 1.52137 A20 1.57554 -0.00021 0.00000 -0.00155 -0.00155 1.57399 A21 1.92866 0.00031 0.00000 -0.00012 -0.00012 1.92854 A22 1.21733 0.00046 0.00000 0.00395 0.00395 1.22128 A23 0.76170 -0.00005 0.00000 -0.00390 -0.00389 0.75781 A24 1.43029 -0.00004 0.00000 -0.00018 -0.00018 1.43012 A25 2.09173 0.00047 0.00000 0.00126 0.00125 2.09298 A26 2.11468 -0.00055 0.00000 -0.00152 -0.00153 2.11316 A27 2.22603 -0.00047 0.00000 -0.00105 -0.00105 2.22497 A28 2.00016 0.00016 0.00000 -0.00068 -0.00068 1.99947 A29 1.59728 -0.00026 0.00000 -0.00336 -0.00336 1.59392 A30 1.53332 -0.00012 0.00000 -0.00392 -0.00391 1.52941 A31 1.20141 0.00058 0.00000 0.00697 0.00697 1.20838 A32 1.91062 0.00057 0.00000 0.00628 0.00628 1.91690 A33 0.75512 0.00009 0.00000 -0.00118 -0.00119 0.75393 A34 0.99234 -0.00004 0.00000 -0.00165 -0.00165 0.99069 A35 0.78758 0.00052 0.00000 0.00148 0.00148 0.78906 A36 0.82697 0.00024 0.00000 -0.00016 -0.00016 0.82681 A37 2.05631 0.00052 0.00000 0.00429 0.00429 2.06059 A38 1.56527 -0.00021 0.00000 0.00086 0.00086 1.56613 A39 1.05961 0.00010 0.00000 -0.00102 -0.00102 1.05859 A40 1.44040 0.00019 0.00000 0.00038 0.00038 1.44078 A41 0.78842 0.00002 0.00000 0.00007 0.00008 0.78850 A42 1.69051 0.00029 0.00000 0.00349 0.00349 1.69400 A43 2.39277 0.00002 0.00000 0.00290 0.00290 2.39567 A44 1.89789 0.00020 0.00000 0.00179 0.00179 1.89967 A45 0.72170 0.00011 0.00000 0.00042 0.00041 0.72210 A46 1.39263 -0.00004 0.00000 0.00294 0.00294 1.39558 A47 1.34250 0.00017 0.00000 0.00394 0.00394 1.34644 A48 2.29548 0.00028 0.00000 0.00288 0.00288 2.29836 A49 1.28078 0.00027 0.00000 0.00403 0.00403 1.28481 A50 2.03639 0.00020 0.00000 0.00451 0.00451 2.04089 A51 1.71773 0.00010 0.00000 0.00225 0.00225 1.71998 A52 2.01778 -0.00005 0.00000 -0.00160 -0.00163 2.01614 A53 2.09292 0.00017 0.00000 -0.00048 -0.00050 2.09242 A54 2.10269 -0.00030 0.00000 -0.00221 -0.00222 2.10047 A55 0.79673 0.00043 0.00000 -0.00034 -0.00034 0.79638 A56 0.83254 0.00024 0.00000 -0.00195 -0.00194 0.83060 A57 1.58611 -0.00073 0.00000 -0.00253 -0.00253 1.58358 A58 2.05867 0.00065 0.00000 0.00230 0.00230 2.06096 A59 1.91596 -0.00044 0.00000 -0.00219 -0.00219 1.91376 A60 0.73095 0.00018 0.00000 -0.00167 -0.00167 0.72929 A61 2.32179 -0.00035 0.00000 -0.00296 -0.00296 2.31882 A62 1.35131 0.00028 0.00000 0.00295 0.00295 1.35427 A63 1.38148 0.00016 0.00000 0.00146 0.00146 1.38294 A64 2.05080 0.00038 0.00000 0.00148 0.00148 2.05229 A65 1.28336 0.00042 0.00000 0.00436 0.00435 1.28771 A66 2.09854 -0.00020 0.00000 0.00030 0.00031 2.09884 A67 2.08942 0.00020 0.00000 0.00204 0.00204 2.09147 A68 2.01471 -0.00005 0.00000 -0.00384 -0.00385 2.01086 D1 0.00409 -0.00012 0.00000 -0.00009 -0.00009 0.00400 D2 2.89721 0.00025 0.00000 0.00494 0.00494 2.90215 D3 2.19238 0.00012 0.00000 0.00207 0.00207 2.19445 D4 1.86186 0.00007 0.00000 0.00256 0.00256 1.86442 D5 -2.89517 -0.00044 0.00000 -0.00358 -0.00358 -2.89875 D6 -0.00205 -0.00007 0.00000 0.00145 0.00144 -0.00060 D7 -0.70688 -0.00020 0.00000 -0.00142 -0.00142 -0.70830 D8 -1.03739 -0.00025 0.00000 -0.00093 -0.00093 -1.03832 D9 -2.18900 -0.00029 0.00000 -0.00268 -0.00268 -2.19168 D10 0.70412 0.00008 0.00000 0.00235 0.00235 0.70647 D11 -0.00071 -0.00005 0.00000 -0.00052 -0.00052 -0.00123 D12 -0.33122 -0.00010 0.00000 -0.00003 -0.00003 -0.33125 D13 -1.86316 -0.00018 0.00000 -0.00233 -0.00233 -1.86548 D14 1.02996 0.00019 0.00000 0.00270 0.00270 1.03266 D15 0.32513 0.00006 0.00000 -0.00017 -0.00017 0.32497 D16 -0.00538 0.00001 0.00000 0.00033 0.00032 -0.00506 D17 3.00485 -0.00019 0.00000 -0.00320 -0.00320 3.00165 D18 -0.56935 0.00004 0.00000 -0.00590 -0.00590 -0.57524 D19 0.93400 0.00018 0.00000 0.00200 0.00200 0.93601 D20 0.10720 -0.00049 0.00000 -0.00677 -0.00677 0.10044 D21 2.81619 -0.00025 0.00000 -0.00947 -0.00947 2.80673 D22 -1.96364 -0.00012 0.00000 -0.00157 -0.00157 -1.96521 D23 -0.77842 -0.00017 0.00000 -0.00001 -0.00001 -0.77843 D24 -2.79479 0.00003 0.00000 -0.00126 -0.00126 -2.79606 D25 -1.77483 -0.00019 0.00000 -0.00125 -0.00125 -1.77609 D26 -2.16492 -0.00015 0.00000 -0.00041 -0.00041 -2.16533 D27 0.00145 0.00010 0.00000 0.00106 0.00106 0.00251 D28 -2.92909 -0.00008 0.00000 -0.00156 -0.00156 -2.93065 D29 1.33772 0.00012 0.00000 -0.00282 -0.00281 1.33491 D30 2.35769 -0.00010 0.00000 -0.00280 -0.00281 2.35488 D31 1.96760 -0.00006 0.00000 -0.00196 -0.00196 1.96564 D32 -2.14922 0.00019 0.00000 -0.00049 -0.00049 -2.14971 D33 -2.99982 0.00000 0.00000 0.00355 0.00355 -2.99626 D34 0.57879 -0.00027 0.00000 -0.00119 -0.00118 0.57760 D35 -0.95072 -0.00036 0.00000 -0.00158 -0.00157 -0.95229 D36 -0.10800 0.00031 0.00000 0.00823 0.00824 -0.09976 D37 -2.81258 0.00004 0.00000 0.00349 0.00350 -2.80907 D38 1.94110 -0.00005 0.00000 0.00311 0.00312 1.94421 D39 2.79311 -0.00005 0.00000 0.00026 0.00026 2.79336 D40 1.76706 0.00004 0.00000 0.00141 0.00141 1.76847 D41 0.00146 0.00010 0.00000 0.00107 0.00107 0.00252 D42 2.17797 0.00011 0.00000 0.00273 0.00273 2.18070 D43 -1.33485 -0.00013 0.00000 -0.00153 -0.00153 -1.33638 D44 -2.36090 -0.00005 0.00000 -0.00038 -0.00038 -2.36128 D45 2.15669 0.00001 0.00000 -0.00072 -0.00072 2.15596 D46 -1.94999 0.00003 0.00000 0.00095 0.00095 -1.94904 D47 -1.33301 0.00061 0.00000 0.00338 0.00337 -1.32964 D48 2.22363 0.00033 0.00000 -0.00153 -0.00153 2.22210 D49 0.53834 0.00019 0.00000 -0.00082 -0.00082 0.53752 D50 0.81673 0.00045 0.00000 -0.00114 -0.00114 0.81559 D51 -1.94524 0.00013 0.00000 0.00379 0.00378 -1.94146 D52 1.08248 -0.00018 0.00000 0.00079 0.00080 1.08328 D53 1.65556 0.00032 0.00000 0.00203 0.00203 1.65760 D54 1.78342 0.00031 0.00000 0.00149 0.00149 1.78491 D55 2.13984 0.00018 0.00000 0.00183 0.00183 2.14167 D56 -3.12605 0.00026 0.00000 0.00400 0.00400 -3.12205 D57 0.70917 -0.00021 0.00000 -0.00334 -0.00335 0.70582 D58 1.93014 -0.00026 0.00000 -0.00140 -0.00141 1.92874 D59 -0.00072 -0.00005 0.00000 -0.00053 -0.00053 -0.00125 D60 -0.37955 -0.00026 0.00000 -0.00029 -0.00029 -0.37984 D61 -0.34272 -0.00022 0.00000 -0.00021 -0.00021 -0.34293 D62 1.42877 -0.00028 0.00000 0.00244 0.00244 1.43121 D63 -2.15212 -0.00041 0.00000 -0.00237 -0.00237 -2.15448 D64 0.36940 0.00019 0.00000 -0.00031 -0.00031 0.36909 D65 -0.00943 -0.00002 0.00000 -0.00007 -0.00007 -0.00950 D66 0.02740 0.00002 0.00000 0.00001 0.00001 0.02741 D67 1.79889 -0.00003 0.00000 0.00266 0.00266 1.80155 D68 -1.78200 -0.00017 0.00000 -0.00215 -0.00215 -1.78414 D69 0.32544 0.00015 0.00000 -0.00135 -0.00135 0.32409 D70 -0.05338 -0.00006 0.00000 -0.00112 -0.00112 -0.05450 D71 -0.01655 -0.00002 0.00000 -0.00104 -0.00104 -0.01760 D72 1.75494 -0.00007 0.00000 0.00161 0.00161 1.75655 D73 -1.82595 -0.00021 0.00000 -0.00320 -0.00320 -1.82915 D74 0.81504 0.00014 0.00000 -0.00084 -0.00084 0.81420 D75 0.43621 -0.00008 0.00000 -0.00060 -0.00060 0.43561 D76 0.47304 -0.00004 0.00000 -0.00052 -0.00053 0.47251 D77 2.24453 -0.00009 0.00000 0.00213 0.00212 2.24666 D78 -1.33635 -0.00023 0.00000 -0.00268 -0.00268 -1.33904 D79 2.13485 0.00050 0.00000 0.00506 0.00506 2.13991 D80 1.75602 0.00029 0.00000 0.00530 0.00529 1.76132 D81 1.79285 0.00033 0.00000 0.00537 0.00537 1.79822 D82 -2.71884 0.00027 0.00000 0.00803 0.00802 -2.71082 D83 -0.01655 0.00013 0.00000 0.00322 0.00322 -0.01333 D84 -1.41648 -0.00002 0.00000 -0.00734 -0.00733 -1.42380 D85 -1.79530 -0.00023 0.00000 -0.00710 -0.00709 -1.80239 D86 -1.75847 -0.00019 0.00000 -0.00702 -0.00701 -1.76549 D87 0.01302 -0.00025 0.00000 -0.00437 -0.00436 0.00866 D88 2.71531 -0.00039 0.00000 -0.00918 -0.00917 2.70614 Item Value Threshold Converged? Maximum Force 0.002499 0.000450 NO RMS Force 0.000465 0.000300 NO Maximum Displacement 0.013208 0.001800 NO RMS Displacement 0.002844 0.001200 NO Predicted change in Energy=-1.218602D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.320484 -0.644726 -0.297830 2 6 0 1.262565 0.750640 -0.293035 3 1 0 1.874341 -1.127660 -1.081692 4 1 0 1.771018 1.283519 -1.075379 5 6 0 0.365203 1.423000 0.491299 6 1 0 0.244264 2.485228 0.382962 7 1 0 0.070815 1.035120 1.444148 8 6 0 0.484361 -1.397040 0.480664 9 1 0 0.459878 -2.464779 0.364109 10 1 0 0.155050 -1.046230 1.436604 11 6 0 -1.502916 -0.743897 -0.223215 12 1 0 -1.968084 -1.293722 0.572861 13 1 0 -1.374319 -1.280278 -1.140097 14 6 0 -1.544709 0.629202 -0.222349 15 1 0 -1.456764 1.172018 -1.140682 16 1 0 -2.053381 1.147653 0.568570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396576 0.000000 3 H 1.074441 2.127031 0.000000 4 H 2.127367 1.074499 2.413400 0.000000 5 C 2.410555 1.368395 3.355244 2.109562 0.000000 6 H 3.379103 2.121957 4.225556 2.429371 1.074566 7 H 2.723608 2.125793 3.782881 3.049657 1.070063 8 C 1.367892 2.411792 2.108451 3.355913 2.822576 9 H 2.119292 3.378619 2.424652 4.223855 3.891011 10 H 2.127840 2.728916 3.050313 3.788027 2.652332 11 C 2.826126 3.144265 3.505727 3.944014 2.948872 12 H 3.463232 3.919985 4.186807 4.831123 3.582103 13 H 2.894012 3.434429 3.252768 4.058373 3.604872 14 C 3.136546 2.810788 3.938901 3.485662 2.187961 15 H 3.424042 2.879377 4.048242 3.230368 2.458845 16 H 3.917427 3.448982 4.829846 4.164980 2.435434 6 7 8 9 10 6 H 0.000000 7 H 1.805273 0.000000 8 C 3.890912 2.648532 0.000000 9 H 4.954737 3.683361 1.074361 0.000000 10 H 3.686369 2.083068 1.070203 1.804286 0.000000 11 C 3.721201 2.902005 2.207105 2.675621 2.365430 12 H 4.383036 3.215549 2.456351 2.703693 2.305429 13 H 4.372477 3.758697 2.468845 2.651407 3.005519 14 C 2.647953 2.356247 2.952458 3.732964 2.906610 15 H 2.634294 3.005592 3.605106 4.377694 3.763107 16 H 2.665094 2.300329 3.594903 4.405445 3.231683 11 12 13 14 15 11 C 0.000000 12 H 1.073511 0.000000 13 H 1.070007 1.812998 0.000000 14 C 1.373735 2.123498 2.125419 0.000000 15 H 2.124760 3.045907 2.453681 1.070383 0.000000 16 H 2.123181 2.442868 3.045573 1.073821 1.810549 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 1.303096 -0.683160 -0.284743 2 6 0 1.285163 0.713299 -0.282850 3 1 0 1.849207 -1.183311 -1.063227 4 1 0 1.814996 1.229846 -1.061955 5 6 0 0.401127 1.412639 0.492977 6 1 0 0.311567 2.477680 0.381809 7 1 0 0.088042 1.035235 1.444070 8 6 0 0.439481 -1.409672 0.488224 9 1 0 0.385344 -2.476500 0.373333 10 1 0 0.112638 -1.047685 1.440838 11 6 0 -1.522497 -0.701252 -0.232953 12 1 0 -2.009661 -1.235951 0.560264 13 1 0 -1.401915 -1.242906 -1.147822 14 6 0 -1.524918 0.672480 -0.234819 15 1 0 -1.414022 1.210739 -1.153349 16 1 0 -2.024902 1.206852 0.551027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4576792 3.6514470 2.3643693 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9932919702 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602995685 A.U. after 11 cycles Convg = 0.8344D-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 0.000587431 0.002409236 -0.001093765 2 6 0.000695859 -0.002167399 -0.001204371 3 1 0.000311628 0.000018448 0.000169524 4 1 0.000397179 0.000001832 0.000298492 5 6 0.000080848 0.000746986 0.001187378 6 1 0.000250957 -0.000183405 0.000037244 7 1 0.001242911 0.000309269 0.001023267 8 6 0.000165013 -0.001126711 0.001475347 9 1 -0.000334470 0.000004658 -0.000141684 10 1 0.001162508 0.000106015 0.000668363 11 6 0.001612869 -0.001253813 0.000591669 12 1 -0.001362582 0.000002368 -0.000882771 13 1 -0.001365552 0.000074984 -0.000646806 14 6 -0.000916397 0.001845275 -0.000067853 15 1 -0.001137395 -0.000400398 -0.000591990 16 1 -0.001390806 -0.000387346 -0.000822045 ------------------------------------------------------------------- Cartesian Forces: Max 0.002409236 RMS 0.000944148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001361030 RMS 0.000252550 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02377 0.01171 0.01551 0.02133 0.02623 Eigenvalues --- 0.02755 0.03032 0.03268 0.03804 0.04157 Eigenvalues --- 0.04769 0.04842 0.05029 0.05221 0.05527 Eigenvalues --- 0.05758 0.05960 0.06448 0.07258 0.07400 Eigenvalues --- 0.08448 0.09371 0.09503 0.10677 0.11733 Eigenvalues --- 0.12038 0.13162 0.15761 0.26818 0.28396 Eigenvalues --- 0.29602 0.29811 0.30330 0.30613 0.30865 Eigenvalues --- 0.31907 0.36477 0.36661 0.36673 0.37169 Eigenvalues --- 0.39184 0.43930 Eigenvectors required to have negative eigenvalues: R20 R12 R23 R15 R21 1 0.34048 0.31151 0.25631 0.22667 0.18115 D18 D88 R14 D34 D82 1 0.17743 0.16669 0.16212 -0.16202 -0.16170 RFO step: Lambda0=6.856079413D-06 Lambda=-3.53777827D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00629910 RMS(Int)= 0.00003805 Iteration 2 RMS(Cart)= 0.00002482 RMS(Int)= 0.00002512 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63915 -0.00136 0.00000 -0.00556 -0.00556 2.63358 R2 2.03040 0.00003 0.00000 0.00024 0.00024 2.03064 R3 2.58494 0.00107 0.00000 0.00445 0.00444 2.58938 R4 5.34060 0.00020 0.00000 0.00676 0.00675 5.34735 R5 5.46889 0.00031 0.00000 0.02858 0.02860 5.49749 R6 2.03051 -0.00003 0.00000 -0.00007 -0.00007 2.03044 R7 2.58589 0.00088 0.00000 0.00293 0.00294 2.58883 R8 5.31162 0.00044 0.00000 0.02332 0.02332 5.33494 R9 5.44123 0.00059 0.00000 0.03983 0.03980 5.48104 R10 2.03063 -0.00011 0.00000 -0.00067 -0.00067 2.02996 R11 2.02213 0.00010 0.00000 0.00087 0.00085 2.02297 R12 4.13465 0.00015 0.00000 0.03345 0.03346 4.16811 R13 4.64654 0.00054 0.00000 0.04875 0.04876 4.69531 R14 4.60230 0.00054 0.00000 0.04615 0.04617 4.64847 R15 5.00391 0.00000 0.00000 0.02649 0.02649 5.03040 R16 5.48399 0.00052 0.00000 0.03125 0.03122 5.51522 R17 4.45266 0.00068 0.00000 0.04356 0.04360 4.49626 R18 2.03025 0.00000 0.00000 0.00012 0.00015 2.03040 R19 2.02239 0.00005 0.00000 0.00128 0.00131 2.02370 R20 4.17082 0.00013 0.00000 0.00919 0.00919 4.18002 R21 4.64183 0.00029 0.00000 0.02523 0.02524 4.66707 R22 4.66544 0.00044 0.00000 0.03185 0.03185 4.69729 R23 5.05619 -0.00002 0.00000 -0.00681 -0.00684 5.04935 R24 4.47002 0.00077 0.00000 0.03637 0.03636 4.50638 R25 2.02864 -0.00007 0.00000 -0.00005 -0.00005 2.02860 R26 2.02202 0.00004 0.00000 0.00118 0.00119 2.02321 R27 2.59598 0.00080 0.00000 0.00262 0.00262 2.59861 R28 2.02273 -0.00021 0.00000 0.00067 0.00065 2.02338 R29 2.02923 -0.00025 0.00000 -0.00053 -0.00056 2.02866 A1 2.06345 -0.00010 0.00000 0.00004 0.00004 2.06349 A2 2.12023 0.00015 0.00000 0.00197 0.00195 2.12218 A3 1.56433 0.00012 0.00000 0.00275 0.00275 1.56708 A4 1.75361 0.00007 0.00000 0.00063 0.00062 1.75423 A5 2.07498 -0.00001 0.00000 -0.00052 -0.00053 2.07445 A6 2.11586 0.00002 0.00000 0.00148 0.00147 2.11734 A7 1.74057 0.00003 0.00000 0.00285 0.00286 1.74344 A8 2.06392 -0.00015 0.00000 0.00040 0.00040 2.06432 A9 2.11775 0.00019 0.00000 0.00168 0.00166 2.11941 A10 1.56914 0.00028 0.00000 -0.00118 -0.00118 1.56795 A11 1.75623 0.00015 0.00000 -0.00384 -0.00384 1.75239 A12 2.07598 0.00000 0.00000 0.00009 0.00006 2.07604 A13 2.10871 -0.00002 0.00000 0.00480 0.00480 2.11351 A14 1.73147 0.00007 0.00000 0.00722 0.00722 1.73869 A15 2.09639 -0.00002 0.00000 0.00015 0.00013 2.09652 A16 2.10912 -0.00012 0.00000 -0.00123 -0.00122 2.10790 A17 2.23175 -0.00024 0.00000 -0.00882 -0.00880 2.22296 A18 2.00109 0.00010 0.00000 0.00100 0.00101 2.00209 A19 1.52137 0.00006 0.00000 0.00025 0.00024 1.52161 A20 1.57399 0.00004 0.00000 0.00022 0.00020 1.57419 A21 1.92854 0.00019 0.00000 0.00229 0.00232 1.93086 A22 1.22128 0.00036 0.00000 0.01054 0.01052 1.23180 A23 0.75781 -0.00015 0.00000 -0.00888 -0.00882 0.74900 A24 1.43012 -0.00017 0.00000 -0.00486 -0.00487 1.42525 A25 2.09298 0.00017 0.00000 0.00111 0.00107 2.09406 A26 2.11316 -0.00034 0.00000 -0.00247 -0.00247 2.11069 A27 2.22497 -0.00035 0.00000 -0.00451 -0.00452 2.22045 A28 1.99947 0.00019 0.00000 0.00025 0.00028 1.99976 A29 1.59392 -0.00008 0.00000 -0.00704 -0.00705 1.58687 A30 1.52941 -0.00004 0.00000 -0.00816 -0.00815 1.52126 A31 1.20838 0.00046 0.00000 0.01620 0.01620 1.22458 A32 1.91690 0.00033 0.00000 0.01161 0.01160 1.92850 A33 0.75393 -0.00007 0.00000 -0.00547 -0.00548 0.74845 A34 0.99069 -0.00003 0.00000 -0.00340 -0.00340 0.98730 A35 0.78906 0.00022 0.00000 0.00095 0.00095 0.79001 A36 0.82681 0.00008 0.00000 -0.00212 -0.00213 0.82468 A37 2.06059 0.00035 0.00000 0.01000 0.01001 2.07060 A38 1.56613 -0.00003 0.00000 0.00359 0.00360 1.56974 A39 1.05859 0.00000 0.00000 -0.00366 -0.00366 1.05493 A40 1.44078 0.00002 0.00000 -0.00162 -0.00163 1.43915 A41 0.78850 -0.00005 0.00000 -0.00149 -0.00147 0.78702 A42 1.69400 0.00018 0.00000 0.00753 0.00754 1.70154 A43 2.39567 0.00003 0.00000 0.00638 0.00639 2.40206 A44 1.89967 0.00017 0.00000 0.00404 0.00405 1.90372 A45 0.72210 0.00002 0.00000 -0.00054 -0.00057 0.72154 A46 1.39558 0.00007 0.00000 0.00835 0.00836 1.40394 A47 1.34644 0.00017 0.00000 0.00995 0.00998 1.35642 A48 2.29836 0.00018 0.00000 0.00547 0.00546 2.30382 A49 1.28481 0.00027 0.00000 0.01149 0.01150 1.29631 A50 2.04089 0.00015 0.00000 0.00961 0.00961 2.05050 A51 1.71998 0.00008 0.00000 0.00490 0.00492 1.72491 A52 2.01614 -0.00001 0.00000 -0.00330 -0.00348 2.01266 A53 2.09242 0.00003 0.00000 -0.00199 -0.00210 2.09032 A54 2.10047 -0.00019 0.00000 -0.00531 -0.00541 2.09506 A55 0.79638 0.00010 0.00000 -0.00355 -0.00353 0.79285 A56 0.83060 0.00008 0.00000 -0.00479 -0.00477 0.82583 A57 1.58358 -0.00038 0.00000 -0.00517 -0.00518 1.57840 A58 2.06096 0.00044 0.00000 0.00788 0.00789 2.06885 A59 1.91376 -0.00029 0.00000 -0.00670 -0.00670 1.90706 A60 0.72929 -0.00001 0.00000 -0.00483 -0.00481 0.72448 A61 2.31882 -0.00032 0.00000 -0.00894 -0.00893 2.30989 A62 1.35427 0.00031 0.00000 0.01023 0.01024 1.36451 A63 1.38294 0.00030 0.00000 0.00916 0.00918 1.39212 A64 2.05229 0.00027 0.00000 0.00587 0.00589 2.05818 A65 1.28771 0.00032 0.00000 0.01200 0.01199 1.29970 A66 2.09884 -0.00023 0.00000 -0.00258 -0.00257 2.09627 A67 2.09147 -0.00001 0.00000 0.00030 0.00031 2.09178 A68 2.01086 0.00015 0.00000 -0.00288 -0.00297 2.00789 D1 0.00400 -0.00008 0.00000 -0.00278 -0.00278 0.00122 D2 2.90215 0.00013 0.00000 0.00739 0.00738 2.90953 D3 2.19445 0.00003 0.00000 0.00235 0.00234 2.19679 D4 1.86442 0.00004 0.00000 0.00359 0.00359 1.86801 D5 -2.89875 -0.00025 0.00000 -0.00982 -0.00982 -2.90857 D6 -0.00060 -0.00004 0.00000 0.00034 0.00034 -0.00026 D7 -0.70830 -0.00014 0.00000 -0.00470 -0.00470 -0.71300 D8 -1.03832 -0.00013 0.00000 -0.00346 -0.00345 -1.04178 D9 -2.19168 -0.00014 0.00000 -0.00638 -0.00636 -2.19804 D10 0.70647 0.00007 0.00000 0.00379 0.00380 0.71027 D11 -0.00123 -0.00003 0.00000 -0.00125 -0.00125 -0.00247 D12 -0.33125 -0.00003 0.00000 -0.00001 0.00000 -0.33125 D13 -1.86548 -0.00013 0.00000 -0.00657 -0.00658 -1.87207 D14 1.03266 0.00009 0.00000 0.00359 0.00358 1.03624 D15 0.32497 -0.00002 0.00000 -0.00145 -0.00147 0.32350 D16 -0.00506 -0.00001 0.00000 -0.00020 -0.00022 -0.00527 D17 3.00165 -0.00015 0.00000 -0.00850 -0.00849 2.99316 D18 -0.57524 -0.00004 0.00000 -0.01137 -0.01136 -0.58660 D19 0.93601 0.00016 0.00000 0.00663 0.00661 0.94262 D20 0.10044 -0.00031 0.00000 -0.01566 -0.01565 0.08478 D21 2.80673 -0.00020 0.00000 -0.01853 -0.01852 2.78820 D22 -1.96521 0.00000 0.00000 -0.00053 -0.00055 -1.96576 D23 -0.77843 -0.00012 0.00000 -0.00056 -0.00056 -0.77899 D24 -2.79606 0.00007 0.00000 -0.00122 -0.00120 -2.79726 D25 -1.77609 -0.00005 0.00000 -0.00120 -0.00122 -1.77731 D26 -2.16533 -0.00007 0.00000 -0.00094 -0.00093 -2.16625 D27 0.00251 0.00007 0.00000 0.00257 0.00257 0.00508 D28 -2.93065 -0.00008 0.00000 -0.00317 -0.00317 -2.93382 D29 1.33491 0.00010 0.00000 -0.00383 -0.00381 1.33110 D30 2.35488 -0.00002 0.00000 -0.00381 -0.00384 2.35104 D31 1.96564 -0.00004 0.00000 -0.00355 -0.00354 1.96210 D32 -2.14971 0.00010 0.00000 -0.00004 -0.00004 -2.14975 D33 -2.99626 -0.00007 0.00000 0.00361 0.00361 -2.99265 D34 0.57760 -0.00001 0.00000 0.00359 0.00359 0.58119 D35 -0.95229 -0.00027 0.00000 -0.00511 -0.00507 -0.95736 D36 -0.09976 0.00012 0.00000 0.01389 0.01389 -0.08587 D37 -2.80907 0.00018 0.00000 0.01387 0.01387 -2.79521 D38 1.94421 -0.00008 0.00000 0.00516 0.00521 1.94942 D39 2.79336 -0.00007 0.00000 -0.00022 -0.00022 2.79314 D40 1.76847 0.00004 0.00000 0.00241 0.00239 1.77086 D41 0.00252 0.00007 0.00000 0.00257 0.00257 0.00509 D42 2.18070 -0.00003 0.00000 0.00257 0.00256 2.18326 D43 -1.33638 -0.00005 0.00000 0.00131 0.00130 -1.33508 D44 -2.36128 0.00006 0.00000 0.00393 0.00392 -2.35736 D45 2.15596 0.00009 0.00000 0.00410 0.00409 2.16006 D46 -1.94904 -0.00001 0.00000 0.00410 0.00409 -1.94495 D47 -1.32964 0.00014 0.00000 -0.00030 -0.00029 -1.32993 D48 2.22210 0.00023 0.00000 -0.00016 -0.00015 2.22195 D49 0.53752 0.00001 0.00000 -0.00203 -0.00204 0.53549 D50 0.81559 0.00003 0.00000 -0.00551 -0.00546 0.81013 D51 -1.94146 -0.00011 0.00000 0.00146 0.00141 -1.94005 D52 1.08328 -0.00012 0.00000 0.00110 0.00111 1.08439 D53 1.65760 0.00017 0.00000 0.00299 0.00300 1.66060 D54 1.78491 0.00014 0.00000 0.00181 0.00182 1.78673 D55 2.14167 0.00003 0.00000 0.00099 0.00098 2.14266 D56 -3.12205 0.00019 0.00000 0.00889 0.00890 -3.11314 D57 0.70582 -0.00015 0.00000 -0.00781 -0.00786 0.69796 D58 1.92874 -0.00008 0.00000 -0.00110 -0.00110 1.92763 D59 -0.00125 -0.00003 0.00000 -0.00127 -0.00126 -0.00251 D60 -0.37984 -0.00014 0.00000 -0.00044 -0.00044 -0.38028 D61 -0.34293 -0.00010 0.00000 0.00020 0.00019 -0.34274 D62 1.43121 -0.00011 0.00000 0.00652 0.00651 1.43773 D63 -2.15448 -0.00030 0.00000 -0.00739 -0.00739 -2.16187 D64 0.36909 0.00012 0.00000 -0.00077 -0.00076 0.36834 D65 -0.00950 0.00001 0.00000 0.00006 0.00006 -0.00944 D66 0.02741 0.00006 0.00000 0.00070 0.00070 0.02810 D67 1.80155 0.00005 0.00000 0.00702 0.00702 1.80857 D68 -1.78414 -0.00014 0.00000 -0.00689 -0.00689 -1.79103 D69 0.32409 0.00009 0.00000 -0.00288 -0.00287 0.32122 D70 -0.05450 -0.00001 0.00000 -0.00206 -0.00205 -0.05655 D71 -0.01760 0.00003 0.00000 -0.00141 -0.00142 -0.01901 D72 1.75655 0.00002 0.00000 0.00490 0.00490 1.76145 D73 -1.82915 -0.00017 0.00000 -0.00901 -0.00900 -1.83815 D74 0.81420 0.00003 0.00000 -0.00340 -0.00340 0.81080 D75 0.43561 -0.00008 0.00000 -0.00258 -0.00258 0.43303 D76 0.47251 -0.00003 0.00000 -0.00193 -0.00195 0.47057 D77 2.24666 -0.00004 0.00000 0.00438 0.00437 2.25103 D78 -1.33904 -0.00023 0.00000 -0.00952 -0.00953 -1.34857 D79 2.13991 0.00038 0.00000 0.01255 0.01254 2.15245 D80 1.76132 0.00027 0.00000 0.01337 0.01336 1.77467 D81 1.79822 0.00032 0.00000 0.01402 0.01399 1.81221 D82 -2.71082 0.00031 0.00000 0.02033 0.02031 -2.69051 D83 -0.01333 0.00012 0.00000 0.00643 0.00641 -0.00692 D84 -1.42380 -0.00011 0.00000 -0.01694 -0.01690 -1.44070 D85 -1.80239 -0.00021 0.00000 -0.01612 -0.01608 -1.81847 D86 -1.76549 -0.00017 0.00000 -0.01547 -0.01544 -1.78093 D87 0.00866 -0.00018 0.00000 -0.00915 -0.00912 -0.00047 D88 2.70614 -0.00037 0.00000 -0.02306 -0.02302 2.68312 Item Value Threshold Converged? Maximum Force 0.001361 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.032104 0.001800 NO RMS Displacement 0.006300 0.001200 NO Predicted change in Energy=-1.772902D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322616 -0.642441 -0.298248 2 6 0 1.266571 0.750055 -0.293020 3 1 0 1.878593 -1.125812 -1.080512 4 1 0 1.780394 1.283078 -1.071697 5 6 0 0.372943 1.426154 0.495069 6 1 0 0.251753 2.487714 0.384032 7 1 0 0.084479 1.040361 1.451075 8 6 0 0.488073 -1.397374 0.483531 9 1 0 0.456849 -2.464340 0.360922 10 1 0 0.171660 -1.050168 1.445897 11 6 0 -1.504188 -0.745969 -0.223132 12 1 0 -1.978051 -1.294978 0.568333 13 1 0 -1.387023 -1.279412 -1.143984 14 6 0 -1.553111 0.628282 -0.225127 15 1 0 -1.473753 1.167211 -1.146927 16 1 0 -2.070000 1.145689 0.560727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393633 0.000000 3 H 1.074568 2.124522 0.000000 4 H 2.124948 1.074460 2.410907 0.000000 5 C 2.410460 1.369951 3.355886 2.110958 0.000000 6 H 3.377888 2.123138 4.224817 2.430441 1.074210 7 H 2.724874 2.126849 3.784190 3.049495 1.070512 8 C 1.370242 2.412580 2.110337 3.357625 2.825898 9 H 2.122115 3.378701 2.427086 4.224607 3.893710 10 H 2.129080 2.731934 3.049932 3.790823 2.660218 11 C 2.829697 3.149615 3.510355 3.952919 2.959316 12 H 3.474359 3.930860 4.197739 4.843756 3.596818 13 H 2.909149 3.447381 3.269843 4.074814 3.619954 14 C 3.144820 2.823127 3.947801 3.501099 2.205667 15 H 3.437263 2.900439 4.062092 3.257077 2.484650 16 H 3.930024 3.466716 4.841981 4.184402 2.459867 6 7 8 9 10 6 H 0.000000 7 H 1.805933 0.000000 8 C 3.893541 2.653598 0.000000 9 H 4.956353 3.689176 1.074441 0.000000 10 H 3.694670 2.092353 1.070895 1.805099 0.000000 11 C 3.729435 2.918528 2.211969 2.672000 2.384672 12 H 4.394855 3.238374 2.469706 2.709089 2.334803 13 H 4.383111 3.779021 2.485701 2.658695 3.031424 14 C 2.661973 2.379320 2.961742 3.734662 2.929907 15 H 2.657994 3.032126 3.617216 4.380524 3.787728 16 H 2.687525 2.333580 3.607890 4.411031 3.260423 11 12 13 14 15 11 C 0.000000 12 H 1.073487 0.000000 13 H 1.070635 1.811515 0.000000 14 C 1.375123 2.123460 2.123954 0.000000 15 H 2.124754 3.042829 2.448162 1.070727 0.000000 16 H 2.124369 2.442410 3.041975 1.073522 1.808882 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 1.298060 -0.691501 -0.289521 2 6 0 1.292987 0.702122 -0.287562 3 1 0 1.839767 -1.196709 -1.067990 4 1 0 1.829746 1.214175 -1.064836 5 6 0 0.420884 1.412294 0.494651 6 1 0 0.339164 2.477317 0.380737 7 1 0 0.113856 1.039540 1.450049 8 6 0 0.432663 -1.413574 0.489749 9 1 0 0.363009 -2.478966 0.369280 10 1 0 0.124499 -1.052786 1.449793 11 6 0 -1.530971 -0.691366 -0.228139 12 1 0 -2.028445 -1.220827 0.562154 13 1 0 -1.428937 -1.230881 -1.147254 14 6 0 -1.529560 0.683746 -0.233329 15 1 0 -1.426057 1.217264 -1.155882 16 1 0 -2.030977 1.221545 0.548849 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4487726 3.6237628 2.3531351 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5777955054 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603184824 A.U. after 12 cycles Convg = 0.2495D-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 0.000040856 -0.001302751 0.000081899 2 6 -0.000152911 0.000927140 0.000202202 3 1 -0.000183663 0.000009336 -0.000092571 4 1 -0.000066880 0.000007924 -0.000036223 5 6 -0.000136722 -0.000114103 -0.000270602 6 1 0.000494960 0.000080958 0.000153691 7 1 0.000168633 0.000094998 0.000281086 8 6 0.000213147 0.000024512 -0.000033868 9 1 0.000280621 0.000086497 0.000053098 10 1 0.000075218 0.000231720 -0.000144369 11 6 0.000557140 0.000035868 0.000150709 12 1 -0.000471732 -0.000126937 -0.000222312 13 1 -0.000103253 -0.000092842 -0.000061216 14 6 -0.000249645 0.000554663 0.000142580 15 1 0.000043528 -0.000211958 -0.000235055 16 1 -0.000509297 -0.000205027 0.000030952 ------------------------------------------------------------------- Cartesian Forces: Max 0.001302751 RMS 0.000317243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000788272 RMS 0.000094323 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02379 0.01094 0.01517 0.02139 0.02621 Eigenvalues --- 0.02755 0.03019 0.03255 0.03788 0.04169 Eigenvalues --- 0.04776 0.04854 0.05032 0.05217 0.05544 Eigenvalues --- 0.05772 0.05950 0.06446 0.07251 0.07400 Eigenvalues --- 0.08439 0.09335 0.09484 0.10673 0.11735 Eigenvalues --- 0.12051 0.13171 0.15756 0.26843 0.28415 Eigenvalues --- 0.29649 0.29780 0.30345 0.30616 0.30876 Eigenvalues --- 0.31862 0.36524 0.36661 0.36673 0.37270 Eigenvalues --- 0.39243 0.44009 Eigenvectors required to have negative eigenvalues: R20 R12 R23 R15 R21 1 0.34064 0.31511 0.25299 0.22702 0.18209 D18 R14 D88 D34 D82 1 0.17396 0.16510 0.16457 -0.16225 -0.15940 RFO step: Lambda0=3.542420921D-07 Lambda=-1.70582533D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116002 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63358 0.00079 0.00000 0.00138 0.00138 2.63497 R2 2.03064 -0.00003 0.00000 -0.00009 -0.00009 2.03055 R3 2.58938 -0.00032 0.00000 -0.00014 -0.00014 2.58924 R4 5.34735 -0.00007 0.00000 -0.00176 -0.00176 5.34559 R5 5.49749 -0.00010 0.00000 0.00161 0.00161 5.49910 R6 2.03044 0.00000 0.00000 0.00000 0.00000 2.03043 R7 2.58883 -0.00010 0.00000 0.00044 0.00044 2.58927 R8 5.33494 -0.00002 0.00000 0.00178 0.00178 5.33672 R9 5.48104 -0.00003 0.00000 0.00380 0.00380 5.48484 R10 2.02996 -0.00004 0.00000 0.00013 0.00013 2.03009 R11 2.02297 0.00009 0.00000 0.00049 0.00049 2.02347 R12 4.16811 0.00000 0.00000 0.00330 0.00330 4.17140 R13 4.69531 0.00011 0.00000 0.00640 0.00640 4.70171 R14 4.64847 0.00022 0.00000 0.00841 0.00841 4.65688 R15 5.03040 0.00015 0.00000 0.00684 0.00684 5.03724 R16 5.51522 0.00013 0.00000 0.00526 0.00526 5.52047 R17 4.49626 0.00009 0.00000 0.00673 0.00673 4.50299 R18 2.03040 -0.00014 0.00000 -0.00027 -0.00027 2.03013 R19 2.02370 -0.00001 0.00000 0.00004 0.00004 2.02374 R20 4.18002 0.00006 0.00000 -0.00248 -0.00248 4.17753 R21 4.66707 0.00017 0.00000 0.00310 0.00310 4.67016 R22 4.69729 0.00005 0.00000 0.00180 0.00180 4.69909 R23 5.04935 0.00011 0.00000 -0.00151 -0.00151 5.04784 R24 4.50638 -0.00003 0.00000 0.00164 0.00164 4.50802 R25 2.02860 0.00004 0.00000 0.00040 0.00040 2.02900 R26 2.02321 0.00010 0.00000 0.00048 0.00048 2.02369 R27 2.59861 0.00024 0.00000 0.00134 0.00134 2.59994 R28 2.02338 0.00003 0.00000 0.00039 0.00039 2.02377 R29 2.02866 0.00007 0.00000 0.00059 0.00059 2.02925 A1 2.06349 0.00010 0.00000 0.00080 0.00080 2.06429 A2 2.12218 -0.00013 0.00000 -0.00111 -0.00111 2.12107 A3 1.56708 -0.00012 0.00000 0.00026 0.00026 1.56734 A4 1.75423 -0.00008 0.00000 0.00035 0.00034 1.75458 A5 2.07445 0.00003 0.00000 0.00040 0.00040 2.07485 A6 2.11734 0.00000 0.00000 -0.00041 -0.00041 2.11693 A7 1.74344 -0.00002 0.00000 -0.00044 -0.00044 1.74300 A8 2.06432 0.00003 0.00000 0.00013 0.00013 2.06445 A9 2.11941 -0.00001 0.00000 0.00026 0.00026 2.11968 A10 1.56795 0.00001 0.00000 -0.00027 -0.00027 1.56768 A11 1.75239 -0.00002 0.00000 -0.00100 -0.00101 1.75139 A12 2.07604 -0.00001 0.00000 -0.00019 -0.00019 2.07585 A13 2.11351 -0.00002 0.00000 0.00045 0.00045 2.11395 A14 1.73869 -0.00003 0.00000 0.00064 0.00064 1.73933 A15 2.09652 -0.00009 0.00000 -0.00101 -0.00101 2.09551 A16 2.10790 0.00004 0.00000 0.00022 0.00022 2.10813 A17 2.22296 0.00002 0.00000 -0.00142 -0.00142 2.22154 A18 2.00209 -0.00001 0.00000 -0.00057 -0.00058 2.00151 A19 1.52161 0.00013 0.00000 0.00277 0.00277 1.52437 A20 1.57419 0.00013 0.00000 0.00251 0.00251 1.57670 A21 1.93086 0.00004 0.00000 0.00141 0.00141 1.93227 A22 1.23180 0.00001 0.00000 0.00213 0.00213 1.23394 A23 0.74900 0.00003 0.00000 -0.00088 -0.00088 0.74812 A24 1.42525 -0.00004 0.00000 -0.00171 -0.00171 1.42354 A25 2.09406 -0.00010 0.00000 -0.00083 -0.00083 2.09323 A26 2.11069 -0.00007 0.00000 -0.00121 -0.00121 2.10948 A27 2.22045 0.00005 0.00000 0.00018 0.00018 2.22063 A28 1.99976 0.00014 0.00000 0.00088 0.00088 2.00064 A29 1.58687 0.00006 0.00000 0.00007 0.00007 1.58694 A30 1.52126 0.00006 0.00000 0.00061 0.00061 1.52187 A31 1.22458 0.00004 0.00000 0.00310 0.00310 1.22768 A32 1.92850 -0.00001 0.00000 0.00210 0.00210 1.93060 A33 0.74845 -0.00001 0.00000 -0.00065 -0.00066 0.74779 A34 0.98730 0.00010 0.00000 0.00029 0.00029 0.98759 A35 0.79001 -0.00011 0.00000 0.00000 0.00000 0.79000 A36 0.82468 -0.00008 0.00000 -0.00018 -0.00018 0.82450 A37 2.07060 0.00000 0.00000 0.00311 0.00311 2.07371 A38 1.56974 0.00014 0.00000 0.00110 0.00110 1.57083 A39 1.05493 0.00005 0.00000 -0.00033 -0.00033 1.05460 A40 1.43915 0.00000 0.00000 -0.00038 -0.00038 1.43876 A41 0.78702 -0.00003 0.00000 -0.00106 -0.00106 0.78597 A42 1.70154 0.00004 0.00000 0.00217 0.00217 1.70371 A43 2.40206 0.00006 0.00000 0.00173 0.00173 2.40380 A44 1.90372 0.00006 0.00000 0.00075 0.00075 1.90448 A45 0.72154 0.00000 0.00000 0.00026 0.00026 0.72180 A46 1.40394 0.00005 0.00000 0.00211 0.00211 1.40605 A47 1.35642 0.00000 0.00000 0.00201 0.00201 1.35843 A48 2.30382 0.00001 0.00000 0.00080 0.00080 2.30463 A49 1.29631 0.00012 0.00000 0.00375 0.00376 1.30007 A50 2.05050 -0.00001 0.00000 0.00218 0.00218 2.05268 A51 1.72491 -0.00003 0.00000 -0.00017 -0.00017 1.72474 A52 2.01266 -0.00008 0.00000 -0.00167 -0.00168 2.01099 A53 2.09032 -0.00002 0.00000 -0.00060 -0.00061 2.08971 A54 2.09506 0.00006 0.00000 -0.00027 -0.00028 2.09479 A55 0.79285 -0.00006 0.00000 -0.00076 -0.00076 0.79209 A56 0.82583 0.00000 0.00000 -0.00033 -0.00033 0.82550 A57 1.57840 -0.00003 0.00000 -0.00109 -0.00109 1.57731 A58 2.06885 0.00008 0.00000 0.00286 0.00286 2.07171 A59 1.90706 -0.00006 0.00000 -0.00124 -0.00124 1.90582 A60 0.72448 -0.00001 0.00000 -0.00111 -0.00111 0.72337 A61 2.30989 -0.00009 0.00000 -0.00203 -0.00203 2.30786 A62 1.36451 0.00009 0.00000 0.00241 0.00241 1.36692 A63 1.39212 0.00014 0.00000 0.00303 0.00303 1.39516 A64 2.05818 0.00007 0.00000 0.00133 0.00133 2.05951 A65 1.29970 0.00006 0.00000 0.00290 0.00290 1.30259 A66 2.09627 -0.00011 0.00000 -0.00142 -0.00142 2.09485 A67 2.09178 -0.00007 0.00000 -0.00061 -0.00061 2.09117 A68 2.00789 0.00015 0.00000 0.00068 0.00068 2.00857 D1 0.00122 -0.00002 0.00000 -0.00078 -0.00078 0.00044 D2 2.90953 -0.00002 0.00000 0.00017 0.00017 2.90970 D3 2.19679 -0.00003 0.00000 -0.00037 -0.00037 2.19642 D4 1.86801 -0.00006 0.00000 -0.00059 -0.00059 1.86742 D5 -2.90857 -0.00001 0.00000 -0.00130 -0.00130 -2.90987 D6 -0.00026 0.00000 0.00000 -0.00035 -0.00035 -0.00061 D7 -0.71300 -0.00002 0.00000 -0.00089 -0.00089 -0.71389 D8 -1.04178 -0.00004 0.00000 -0.00111 -0.00111 -1.04289 D9 -2.19804 0.00001 0.00000 -0.00078 -0.00078 -2.19881 D10 0.71027 0.00002 0.00000 0.00017 0.00017 0.71044 D11 -0.00247 0.00000 0.00000 -0.00037 -0.00037 -0.00284 D12 -0.33125 -0.00003 0.00000 -0.00059 -0.00059 -0.33183 D13 -1.87207 0.00001 0.00000 -0.00076 -0.00076 -1.87282 D14 1.03624 0.00002 0.00000 0.00019 0.00019 1.03643 D15 0.32350 0.00001 0.00000 -0.00035 -0.00035 0.32315 D16 -0.00527 -0.00002 0.00000 -0.00057 -0.00057 -0.00584 D17 2.99316 0.00008 0.00000 0.00203 0.00203 2.99519 D18 -0.58660 0.00004 0.00000 -0.00081 -0.00081 -0.58741 D19 0.94262 0.00007 0.00000 0.00268 0.00268 0.94530 D20 0.08478 0.00009 0.00000 0.00145 0.00145 0.08624 D21 2.78820 0.00005 0.00000 -0.00138 -0.00138 2.78682 D22 -1.96576 0.00008 0.00000 0.00210 0.00210 -1.96365 D23 -0.77899 0.00006 0.00000 0.00037 0.00037 -0.77861 D24 -2.79726 0.00006 0.00000 0.00149 0.00149 -2.79577 D25 -1.77731 0.00016 0.00000 0.00199 0.00199 -1.77532 D26 -2.16625 -0.00006 0.00000 -0.00041 -0.00041 -2.16666 D27 0.00508 0.00000 0.00000 0.00075 0.00075 0.00583 D28 -2.93382 0.00002 0.00000 -0.00065 -0.00065 -2.93447 D29 1.33110 0.00002 0.00000 0.00047 0.00047 1.33156 D30 2.35104 0.00012 0.00000 0.00097 0.00097 2.35201 D31 1.96210 -0.00010 0.00000 -0.00143 -0.00143 1.96067 D32 -2.14975 -0.00004 0.00000 -0.00027 -0.00027 -2.15002 D33 -2.99265 -0.00014 0.00000 -0.00190 -0.00190 -2.99455 D34 0.58119 0.00002 0.00000 0.00187 0.00187 0.58306 D35 -0.95736 -0.00002 0.00000 -0.00044 -0.00043 -0.95780 D36 -0.08587 -0.00013 0.00000 -0.00090 -0.00090 -0.08677 D37 -2.79521 0.00004 0.00000 0.00287 0.00287 -2.79234 D38 1.94942 -0.00001 0.00000 0.00056 0.00056 1.94998 D39 2.79314 -0.00002 0.00000 -0.00023 -0.00023 2.79291 D40 1.77086 -0.00003 0.00000 0.00086 0.00086 1.77172 D41 0.00509 0.00000 0.00000 0.00075 0.00075 0.00584 D42 2.18326 -0.00007 0.00000 0.00039 0.00039 2.18365 D43 -1.33508 0.00001 0.00000 -0.00009 -0.00009 -1.33517 D44 -2.35736 0.00000 0.00000 0.00100 0.00100 -2.35636 D45 2.16006 0.00003 0.00000 0.00089 0.00089 2.16095 D46 -1.94495 -0.00004 0.00000 0.00053 0.00053 -1.94442 D47 -1.32993 0.00000 0.00000 -0.00014 -0.00014 -1.33007 D48 2.22195 0.00018 0.00000 0.00355 0.00355 2.22551 D49 0.53549 0.00001 0.00000 -0.00019 -0.00019 0.53530 D50 0.81013 0.00002 0.00000 -0.00077 -0.00077 0.80936 D51 -1.94005 -0.00013 0.00000 -0.00080 -0.00080 -1.94085 D52 1.08439 0.00009 0.00000 0.00023 0.00023 1.08461 D53 1.66060 -0.00001 0.00000 0.00047 0.00047 1.66107 D54 1.78673 0.00000 0.00000 0.00072 0.00072 1.78745 D55 2.14266 -0.00009 0.00000 -0.00005 -0.00005 2.14260 D56 -3.11314 0.00004 0.00000 0.00247 0.00247 -3.11068 D57 0.69796 0.00005 0.00000 -0.00085 -0.00086 0.69711 D58 1.92763 0.00006 0.00000 0.00062 0.00062 1.92826 D59 -0.00251 0.00000 0.00000 -0.00037 -0.00037 -0.00288 D60 -0.38028 0.00001 0.00000 -0.00042 -0.00042 -0.38069 D61 -0.34274 0.00002 0.00000 -0.00039 -0.00039 -0.34313 D62 1.43773 -0.00002 0.00000 0.00030 0.00030 1.43802 D63 -2.16187 -0.00005 0.00000 -0.00285 -0.00285 -2.16473 D64 0.36834 -0.00001 0.00000 0.00017 0.00017 0.36850 D65 -0.00944 0.00000 0.00000 0.00013 0.00013 -0.00931 D66 0.02810 0.00001 0.00000 0.00015 0.00015 0.02825 D67 1.80857 -0.00003 0.00000 0.00084 0.00084 1.80941 D68 -1.79103 -0.00006 0.00000 -0.00231 -0.00231 -1.79334 D69 0.32122 0.00002 0.00000 0.00057 0.00057 0.32179 D70 -0.05655 0.00003 0.00000 0.00052 0.00052 -0.05603 D71 -0.01901 0.00005 0.00000 0.00055 0.00055 -0.01846 D72 1.76145 0.00000 0.00000 0.00124 0.00124 1.76269 D73 -1.83815 -0.00003 0.00000 -0.00191 -0.00191 -1.84006 D74 0.81080 -0.00005 0.00000 -0.00030 -0.00030 0.81050 D75 0.43303 -0.00003 0.00000 -0.00034 -0.00034 0.43268 D76 0.47057 -0.00002 0.00000 -0.00032 -0.00032 0.47025 D77 2.25103 -0.00006 0.00000 0.00037 0.00037 2.25140 D78 -1.34857 -0.00010 0.00000 -0.00278 -0.00278 -1.35135 D79 2.15245 0.00008 0.00000 0.00392 0.00392 2.15636 D80 1.77467 0.00009 0.00000 0.00388 0.00387 1.77855 D81 1.81221 0.00011 0.00000 0.00390 0.00390 1.81611 D82 -2.69051 0.00006 0.00000 0.00459 0.00459 -2.68592 D83 -0.00692 0.00003 0.00000 0.00144 0.00144 -0.00548 D84 -1.44070 -0.00005 0.00000 -0.00288 -0.00288 -1.44358 D85 -1.81847 -0.00003 0.00000 -0.00292 -0.00292 -1.82139 D86 -1.78093 -0.00002 0.00000 -0.00290 -0.00290 -1.78383 D87 -0.00047 -0.00007 0.00000 -0.00221 -0.00221 -0.00268 D88 2.68312 -0.00010 0.00000 -0.00536 -0.00536 2.67776 Item Value Threshold Converged? Maximum Force 0.000788 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.006888 0.001800 NO RMS Displacement 0.001160 0.001200 YES Predicted change in Energy=-8.355588D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322493 -0.643042 -0.299041 2 6 0 1.266777 0.750196 -0.293004 3 1 0 1.877878 -1.126861 -1.081384 4 1 0 1.781059 1.283672 -1.071067 5 6 0 0.373677 1.426510 0.495905 6 1 0 0.254914 2.488505 0.385743 7 1 0 0.086576 1.041431 1.452900 8 6 0 0.487812 -1.396878 0.483521 9 1 0 0.457327 -2.463822 0.361807 10 1 0 0.173820 -1.048377 1.446235 11 6 0 -1.503359 -0.746598 -0.223139 12 1 0 -1.980054 -1.295693 0.566851 13 1 0 -1.388131 -1.280003 -1.144552 14 6 0 -1.553851 0.628304 -0.225327 15 1 0 -1.475487 1.165968 -1.148190 16 1 0 -2.073646 1.144737 0.559678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394365 0.000000 3 H 1.074520 2.125636 0.000000 4 H 2.125684 1.074460 2.412498 0.000000 5 C 2.411480 1.370185 3.357106 2.111049 0.000000 6 H 3.378645 2.122801 4.225795 2.429616 1.074278 7 H 2.726580 2.127410 3.785875 3.049650 1.070773 8 C 1.370169 2.412406 2.110479 3.357764 2.825721 9 H 2.121432 3.378447 2.426568 4.224820 3.893542 10 H 2.128317 2.730270 3.049398 3.789258 2.658597 11 C 2.828767 3.149433 3.509123 3.953274 2.960184 12 H 3.475995 3.932801 4.198669 4.845809 3.599371 13 H 2.909999 3.448968 3.270207 4.076959 3.622193 14 C 3.145649 2.824072 3.948443 3.502343 2.207412 15 H 3.438352 2.902451 4.062829 3.259585 2.488038 16 H 3.932850 3.470037 4.844355 4.187765 2.464315 6 7 8 9 10 6 H 0.000000 7 H 1.805876 0.000000 8 C 3.893585 2.654437 0.000000 9 H 4.956520 3.689816 1.074297 0.000000 10 H 3.693340 2.091638 1.070916 1.805505 0.000000 11 C 3.732045 2.921309 2.210655 2.671200 2.385541 12 H 4.398641 3.243176 2.471345 2.710608 2.339584 13 H 4.386691 3.782932 2.486654 2.660124 3.034060 14 C 2.665593 2.382880 2.961793 3.735078 2.930908 15 H 2.663896 3.036646 3.617348 4.380781 3.788744 16 H 2.694097 2.339888 3.609248 4.412106 3.262949 11 12 13 14 15 11 C 0.000000 12 H 1.073698 0.000000 13 H 1.070888 1.810945 0.000000 14 C 1.375831 2.123903 2.124636 0.000000 15 H 2.124714 3.042323 2.447534 1.070934 0.000000 16 H 2.124895 2.442235 3.041989 1.073835 1.809712 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 1.296601 -0.694417 -0.290274 2 6 0 1.294225 0.699944 -0.288293 3 1 0 1.836627 -1.201399 -1.068693 4 1 0 1.832095 1.211092 -1.065395 5 6 0 0.424072 1.412220 0.494588 6 1 0 0.346549 2.477658 0.380979 7 1 0 0.118077 1.041186 1.451277 8 6 0 0.430115 -1.413491 0.490429 9 1 0 0.359371 -2.478837 0.371480 10 1 0 0.125299 -1.050440 1.450712 11 6 0 -1.531461 -0.689555 -0.227297 12 1 0 -2.032425 -1.217715 0.561950 13 1 0 -1.432528 -1.229649 -1.146706 14 6 0 -1.529281 0.686261 -0.233466 15 1 0 -1.426183 1.217853 -1.157415 16 1 0 -2.032507 1.224479 0.547691 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4470051 3.6220510 2.3524866 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5285556870 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603196592 A.U. after 10 cycles Convg = 0.5547D-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 0.000067374 -0.000188951 0.000046336 2 6 -0.000046378 0.000125006 0.000138828 3 1 -0.000156798 0.000073480 -0.000120790 4 1 -0.000093940 -0.000020004 -0.000071013 5 6 -0.000270643 -0.000180120 -0.000241836 6 1 0.000371672 0.000031142 0.000108366 7 1 0.000067752 0.000056469 0.000048972 8 6 -0.000022996 0.000012818 -0.000000183 9 1 0.000152124 -0.000026985 0.000107379 10 1 -0.000042991 0.000123439 -0.000145362 11 6 0.000342159 0.000073819 0.000153051 12 1 -0.000256685 -0.000038779 -0.000172552 13 1 0.000066167 0.000047597 0.000060883 14 6 -0.000072859 0.000281766 0.000198923 15 1 0.000130724 -0.000137313 -0.000011511 16 1 -0.000234682 -0.000233383 -0.000099490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371672 RMS 0.000149377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000118960 RMS 0.000040483 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02444 0.00971 0.01578 0.02143 0.02643 Eigenvalues --- 0.02755 0.02965 0.03215 0.03738 0.04150 Eigenvalues --- 0.04543 0.04778 0.05036 0.05218 0.05449 Eigenvalues --- 0.05763 0.05929 0.06438 0.07229 0.07399 Eigenvalues --- 0.08424 0.09281 0.09477 0.10547 0.11732 Eigenvalues --- 0.12048 0.13138 0.15745 0.26837 0.28410 Eigenvalues --- 0.29638 0.29766 0.30323 0.30602 0.30865 Eigenvalues --- 0.31840 0.36560 0.36660 0.36674 0.37272 Eigenvalues --- 0.39225 0.44015 Eigenvectors required to have negative eigenvalues: R20 R12 R23 R15 R21 1 0.34350 0.30808 0.25178 0.20824 0.17378 D88 D18 D82 D34 R4 1 0.17225 0.16984 -0.16642 -0.16369 0.16061 RFO step: Lambda0=1.732737384D-07 Lambda=-9.49270908D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00125458 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63497 -0.00001 0.00000 0.00023 0.00023 2.63520 R2 2.03055 -0.00003 0.00000 -0.00014 -0.00014 2.03041 R3 2.58924 -0.00004 0.00000 -0.00025 -0.00025 2.58899 R4 5.34559 -0.00004 0.00000 -0.00162 -0.00162 5.34398 R5 5.49910 -0.00008 0.00000 -0.00153 -0.00153 5.49757 R6 2.03043 0.00000 0.00000 -0.00001 -0.00001 2.03043 R7 2.58927 -0.00008 0.00000 -0.00044 -0.00044 2.58884 R8 5.33672 -0.00004 0.00000 0.00203 0.00203 5.33875 R9 5.48484 -0.00007 0.00000 0.00092 0.00092 5.48576 R10 2.03009 -0.00004 0.00000 0.00008 0.00008 2.03017 R11 2.02347 -0.00001 0.00000 0.00021 0.00021 2.02367 R12 4.17140 -0.00003 0.00000 0.00508 0.00508 4.17649 R13 4.70171 -0.00001 0.00000 0.00490 0.00490 4.70661 R14 4.65688 0.00009 0.00000 0.00912 0.00912 4.66600 R15 5.03724 0.00009 0.00000 0.00973 0.00973 5.04697 R16 5.52047 -0.00003 0.00000 0.00362 0.00362 5.52409 R17 4.50299 0.00003 0.00000 0.00579 0.00579 4.50878 R18 2.03013 -0.00001 0.00000 0.00000 0.00000 2.03013 R19 2.02374 -0.00003 0.00000 -0.00014 -0.00014 2.02360 R20 4.17753 -0.00001 0.00000 -0.00100 -0.00100 4.17653 R21 4.67016 0.00006 0.00000 0.00359 0.00359 4.67375 R22 4.69909 -0.00003 0.00000 0.00044 0.00044 4.69953 R23 5.04784 0.00006 0.00000 0.00052 0.00052 5.04835 R24 4.50802 -0.00007 0.00000 -0.00055 -0.00055 4.50747 R25 2.02900 -0.00001 0.00000 0.00014 0.00014 2.02913 R26 2.02369 -0.00002 0.00000 -0.00004 -0.00004 2.02365 R27 2.59994 -0.00003 0.00000 -0.00015 -0.00015 2.59979 R28 2.02377 -0.00004 0.00000 0.00000 0.00000 2.02378 R29 2.02925 -0.00009 0.00000 -0.00011 -0.00011 2.02914 A1 2.06429 0.00001 0.00000 -0.00029 -0.00029 2.06400 A2 2.12107 -0.00004 0.00000 -0.00080 -0.00081 2.12026 A3 1.56734 -0.00003 0.00000 0.00040 0.00040 1.56774 A4 1.75458 -0.00002 0.00000 0.00049 0.00049 1.75507 A5 2.07485 0.00002 0.00000 0.00108 0.00109 2.07594 A6 2.11693 -0.00001 0.00000 -0.00102 -0.00102 2.11591 A7 1.74300 -0.00001 0.00000 -0.00113 -0.00113 1.74187 A8 2.06445 0.00000 0.00000 -0.00031 -0.00031 2.06414 A9 2.11968 0.00000 0.00000 0.00028 0.00028 2.11995 A10 1.56768 0.00002 0.00000 -0.00047 -0.00047 1.56721 A11 1.75139 0.00000 0.00000 -0.00095 -0.00095 1.75044 A12 2.07585 -0.00001 0.00000 0.00013 0.00013 2.07598 A13 2.11395 -0.00003 0.00000 -0.00013 -0.00013 2.11383 A14 1.73933 -0.00003 0.00000 -0.00003 -0.00003 1.73930 A15 2.09551 -0.00007 0.00000 -0.00104 -0.00104 2.09447 A16 2.10813 0.00004 0.00000 0.00072 0.00072 2.10885 A17 2.22154 -0.00001 0.00000 -0.00203 -0.00203 2.21951 A18 2.00151 -0.00002 0.00000 -0.00067 -0.00067 2.00084 A19 1.52437 0.00009 0.00000 0.00358 0.00358 1.52796 A20 1.57670 0.00012 0.00000 0.00326 0.00326 1.57996 A21 1.93227 0.00003 0.00000 0.00021 0.00021 1.93247 A22 1.23394 0.00002 0.00000 0.00102 0.00102 1.23495 A23 0.74812 -0.00001 0.00000 -0.00096 -0.00096 0.74716 A24 1.42354 -0.00004 0.00000 -0.00063 -0.00063 1.42291 A25 2.09323 -0.00001 0.00000 -0.00002 -0.00002 2.09321 A26 2.10948 -0.00004 0.00000 -0.00084 -0.00084 2.10864 A27 2.22063 -0.00001 0.00000 -0.00046 -0.00046 2.22017 A28 2.00064 0.00004 0.00000 0.00052 0.00052 2.00116 A29 1.58694 0.00003 0.00000 -0.00002 -0.00002 1.58693 A30 1.52187 0.00006 0.00000 0.00140 0.00140 1.52327 A31 1.22768 0.00002 0.00000 0.00157 0.00157 1.22925 A32 1.93060 -0.00002 0.00000 0.00039 0.00038 1.93098 A33 0.74779 -0.00001 0.00000 -0.00060 -0.00060 0.74719 A34 0.98759 0.00000 0.00000 0.00010 0.00010 0.98769 A35 0.79000 -0.00001 0.00000 0.00006 0.00006 0.79007 A36 0.82450 -0.00002 0.00000 -0.00006 -0.00006 0.82444 A37 2.07371 0.00004 0.00000 0.00276 0.00276 2.07647 A38 1.57083 0.00002 0.00000 0.00100 0.00100 1.57183 A39 1.05460 -0.00001 0.00000 -0.00060 -0.00061 1.05400 A40 1.43876 -0.00003 0.00000 -0.00089 -0.00089 1.43787 A41 0.78597 -0.00004 0.00000 -0.00140 -0.00140 0.78457 A42 1.70371 0.00004 0.00000 0.00219 0.00219 1.70589 A43 2.40380 -0.00001 0.00000 0.00009 0.00009 2.40389 A44 1.90448 0.00001 0.00000 0.00062 0.00062 1.90510 A45 0.72180 0.00000 0.00000 0.00007 0.00007 0.72187 A46 1.40605 0.00002 0.00000 0.00140 0.00140 1.40745 A47 1.35843 0.00001 0.00000 0.00131 0.00131 1.35974 A48 2.30463 0.00000 0.00000 0.00057 0.00057 2.30519 A49 1.30007 0.00007 0.00000 0.00344 0.00344 1.30351 A50 2.05268 0.00000 0.00000 0.00105 0.00105 2.05373 A51 1.72474 -0.00002 0.00000 -0.00040 -0.00040 1.72434 A52 2.01099 -0.00002 0.00000 -0.00116 -0.00117 2.00982 A53 2.08971 0.00000 0.00000 -0.00022 -0.00022 2.08949 A54 2.09479 0.00000 0.00000 -0.00035 -0.00035 2.09444 A55 0.79209 -0.00004 0.00000 -0.00116 -0.00116 0.79093 A56 0.82550 0.00000 0.00000 -0.00042 -0.00042 0.82508 A57 1.57731 -0.00002 0.00000 -0.00093 -0.00093 1.57638 A58 2.07171 0.00007 0.00000 0.00238 0.00238 2.07409 A59 1.90582 -0.00004 0.00000 -0.00125 -0.00125 1.90457 A60 0.72337 -0.00002 0.00000 -0.00147 -0.00147 0.72191 A61 2.30786 -0.00006 0.00000 -0.00236 -0.00236 2.30551 A62 1.36692 0.00004 0.00000 0.00119 0.00119 1.36811 A63 1.39516 0.00011 0.00000 0.00279 0.00279 1.39795 A64 2.05951 0.00002 0.00000 -0.00030 -0.00030 2.05921 A65 1.30259 0.00006 0.00000 0.00257 0.00257 1.30516 A66 2.09485 -0.00005 0.00000 -0.00088 -0.00088 2.09397 A67 2.09117 -0.00006 0.00000 -0.00051 -0.00050 2.09066 A68 2.00857 0.00009 0.00000 0.00089 0.00089 2.00946 D1 0.00044 -0.00001 0.00000 -0.00083 -0.00083 -0.00039 D2 2.90970 -0.00002 0.00000 -0.00031 -0.00031 2.90939 D3 2.19642 -0.00003 0.00000 -0.00141 -0.00141 2.19501 D4 1.86742 -0.00004 0.00000 -0.00156 -0.00156 1.86586 D5 -2.90987 0.00001 0.00000 -0.00091 -0.00091 -2.91078 D6 -0.00061 0.00000 0.00000 -0.00039 -0.00039 -0.00100 D7 -0.71389 -0.00001 0.00000 -0.00149 -0.00149 -0.71539 D8 -1.04289 -0.00002 0.00000 -0.00164 -0.00164 -1.04453 D9 -2.19881 0.00002 0.00000 0.00024 0.00024 -2.19857 D10 0.71044 0.00001 0.00000 0.00076 0.00076 0.71120 D11 -0.00284 0.00000 0.00000 -0.00034 -0.00034 -0.00318 D12 -0.33183 -0.00001 0.00000 -0.00049 -0.00049 -0.33232 D13 -1.87282 0.00002 0.00000 0.00032 0.00032 -1.87251 D14 1.03643 0.00001 0.00000 0.00083 0.00083 1.03727 D15 0.32315 -0.00001 0.00000 -0.00027 -0.00027 0.32289 D16 -0.00584 -0.00001 0.00000 -0.00041 -0.00041 -0.00626 D17 2.99519 0.00006 0.00000 0.00286 0.00286 2.99805 D18 -0.58741 0.00005 0.00000 0.00211 0.00211 -0.58530 D19 0.94530 0.00004 0.00000 0.00339 0.00339 0.94869 D20 0.08624 0.00008 0.00000 0.00296 0.00296 0.08920 D21 2.78682 0.00007 0.00000 0.00220 0.00221 2.78903 D22 -1.96365 0.00006 0.00000 0.00349 0.00349 -1.96016 D23 -0.77861 0.00000 0.00000 0.00020 0.00020 -0.77841 D24 -2.79577 0.00004 0.00000 0.00207 0.00208 -2.79370 D25 -1.77532 0.00005 0.00000 0.00219 0.00219 -1.77314 D26 -2.16666 -0.00003 0.00000 -0.00075 -0.00075 -2.16741 D27 0.00583 0.00001 0.00000 0.00070 0.00070 0.00653 D28 -2.93447 0.00000 0.00000 0.00068 0.00068 -2.93378 D29 1.33156 0.00005 0.00000 0.00255 0.00255 1.33412 D30 2.35201 0.00006 0.00000 0.00267 0.00267 2.35468 D31 1.96067 -0.00002 0.00000 -0.00027 -0.00027 1.96040 D32 -2.15002 0.00001 0.00000 0.00118 0.00118 -2.14884 D33 -2.99455 -0.00011 0.00000 -0.00288 -0.00288 -2.99744 D34 0.58306 0.00003 0.00000 -0.00009 -0.00009 0.58297 D35 -0.95780 -0.00002 0.00000 -0.00087 -0.00087 -0.95867 D36 -0.08677 -0.00012 0.00000 -0.00242 -0.00242 -0.08919 D37 -2.79234 0.00002 0.00000 0.00037 0.00037 -2.79197 D38 1.94998 -0.00003 0.00000 -0.00041 -0.00041 1.94958 D39 2.79291 -0.00001 0.00000 -0.00065 -0.00065 2.79226 D40 1.77172 0.00000 0.00000 0.00072 0.00072 1.77244 D41 0.00584 0.00001 0.00000 0.00070 0.00070 0.00654 D42 2.18365 -0.00005 0.00000 0.00039 0.00039 2.18404 D43 -1.33517 -0.00001 0.00000 -0.00142 -0.00142 -1.33659 D44 -2.35636 0.00001 0.00000 -0.00005 -0.00005 -2.35641 D45 2.16095 0.00002 0.00000 -0.00007 -0.00007 2.16088 D46 -1.94442 -0.00005 0.00000 -0.00038 -0.00038 -1.94480 D47 -1.33007 -0.00003 0.00000 0.00087 0.00087 -1.32920 D48 2.22551 0.00012 0.00000 0.00363 0.00363 2.22914 D49 0.53530 0.00000 0.00000 -0.00042 -0.00042 0.53488 D50 0.80936 -0.00004 0.00000 -0.00103 -0.00102 0.80834 D51 -1.94085 -0.00007 0.00000 -0.00091 -0.00091 -1.94176 D52 1.08461 -0.00001 0.00000 -0.00049 -0.00049 1.08413 D53 1.66107 -0.00001 0.00000 -0.00011 -0.00011 1.66096 D54 1.78745 0.00000 0.00000 0.00043 0.00043 1.78788 D55 2.14260 -0.00003 0.00000 -0.00037 -0.00037 2.14223 D56 -3.11068 0.00001 0.00000 0.00136 0.00136 -3.10932 D57 0.69711 0.00000 0.00000 -0.00050 -0.00050 0.69660 D58 1.92826 0.00003 0.00000 0.00113 0.00113 1.92939 D59 -0.00288 0.00000 0.00000 -0.00035 -0.00035 -0.00322 D60 -0.38069 0.00000 0.00000 -0.00032 -0.00032 -0.38101 D61 -0.34313 0.00001 0.00000 -0.00048 -0.00048 -0.34360 D62 1.43802 -0.00002 0.00000 -0.00140 -0.00140 1.43662 D63 -2.16473 -0.00005 0.00000 -0.00240 -0.00240 -2.16713 D64 0.36850 0.00000 0.00000 0.00025 0.00025 0.36876 D65 -0.00931 0.00001 0.00000 0.00028 0.00028 -0.00903 D66 0.02825 0.00002 0.00000 0.00012 0.00012 0.02838 D67 1.80941 -0.00002 0.00000 -0.00080 -0.00080 1.80861 D68 -1.79334 -0.00004 0.00000 -0.00180 -0.00180 -1.79515 D69 0.32179 0.00002 0.00000 0.00115 0.00115 0.32294 D70 -0.05603 0.00003 0.00000 0.00118 0.00118 -0.05485 D71 -0.01846 0.00004 0.00000 0.00102 0.00102 -0.01744 D72 1.76269 0.00000 0.00000 0.00010 0.00010 1.76279 D73 -1.84006 -0.00002 0.00000 -0.00090 -0.00090 -1.84096 D74 0.81050 -0.00001 0.00000 -0.00013 -0.00013 0.81037 D75 0.43268 -0.00001 0.00000 -0.00010 -0.00010 0.43258 D76 0.47025 0.00000 0.00000 -0.00026 -0.00026 0.46999 D77 2.25140 -0.00003 0.00000 -0.00118 -0.00118 2.25022 D78 -1.35135 -0.00006 0.00000 -0.00219 -0.00219 -1.35353 D79 2.15636 0.00006 0.00000 0.00361 0.00360 2.15997 D80 1.77855 0.00007 0.00000 0.00363 0.00363 1.78218 D81 1.81611 0.00008 0.00000 0.00348 0.00348 1.81959 D82 -2.68592 0.00004 0.00000 0.00255 0.00255 -2.68337 D83 -0.00548 0.00002 0.00000 0.00155 0.00155 -0.00393 D84 -1.44358 0.00000 0.00000 -0.00095 -0.00095 -1.44452 D85 -1.82139 0.00001 0.00000 -0.00092 -0.00092 -1.82231 D86 -1.78383 0.00002 0.00000 -0.00108 -0.00108 -1.78490 D87 -0.00268 -0.00002 0.00000 -0.00200 -0.00200 -0.00468 D88 2.67776 -0.00004 0.00000 -0.00300 -0.00300 2.67476 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.008303 0.001800 NO RMS Displacement 0.001255 0.001200 NO Predicted change in Energy=-4.658952D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322028 -0.643220 -0.299827 2 6 0 1.266742 0.750153 -0.293038 3 1 0 1.876247 -1.126513 -1.083218 4 1 0 1.780888 1.283582 -1.071219 5 6 0 0.374948 1.426564 0.496863 6 1 0 0.259308 2.489098 0.388164 7 1 0 0.088075 1.041864 1.454202 8 6 0 0.487851 -1.396184 0.483878 9 1 0 0.458187 -2.463370 0.364065 10 1 0 0.174493 -1.045759 1.446017 11 6 0 -1.502939 -0.747025 -0.223232 12 1 0 -1.982046 -1.296493 0.565137 13 1 0 -1.387902 -1.280115 -1.144829 14 6 0 -1.554944 0.627740 -0.225594 15 1 0 -1.476033 1.164596 -1.148884 16 1 0 -2.077096 1.143130 0.558451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394485 0.000000 3 H 1.074445 2.125501 0.000000 4 H 2.125598 1.074457 2.412011 0.000000 5 C 2.411572 1.369954 3.356897 2.110922 0.000000 6 H 3.378479 2.122002 4.225175 2.428636 1.074322 7 H 2.727409 2.127722 3.786544 3.049884 1.070882 8 C 1.370037 2.411853 2.110961 3.357294 2.825036 9 H 2.121301 3.378205 2.427490 4.224834 3.893090 10 H 2.127639 2.728117 3.049511 3.787191 2.655834 11 C 2.827911 3.149214 3.507490 3.952970 2.961332 12 H 3.477332 3.934444 4.199095 4.847074 3.602100 13 H 2.909190 3.448865 3.268342 4.076664 3.623383 14 C 3.146080 2.825146 3.947910 3.503282 2.210102 15 H 3.437767 2.902939 4.060945 3.260019 2.490631 16 H 3.934683 3.472855 4.845129 4.190417 2.469139 6 7 8 9 10 6 H 0.000000 7 H 1.805615 0.000000 8 C 3.893176 2.654322 0.000000 9 H 4.956518 3.689450 1.074299 0.000000 10 H 3.690726 2.089426 1.070843 1.805748 0.000000 11 C 3.735213 2.923223 2.210126 2.671473 2.385249 12 H 4.402918 3.247114 2.473243 2.712336 2.342963 13 H 4.389799 3.784845 2.486887 2.661747 3.034548 14 C 2.670742 2.385944 2.961863 3.735686 2.930159 15 H 2.669875 3.039335 3.616676 4.380908 3.787270 16 H 2.701742 2.345334 3.610074 4.412741 3.263228 11 12 13 14 15 11 C 0.000000 12 H 1.073771 0.000000 13 H 1.070869 1.810321 0.000000 14 C 1.375750 2.123757 2.124336 0.000000 15 H 2.124112 3.041526 2.446302 1.070937 0.000000 16 H 2.124470 2.441484 3.041096 1.073777 1.810174 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 1.294068 -0.698318 -0.291141 2 6 0 1.296061 0.696164 -0.289044 3 1 0 1.831291 -1.206609 -1.070541 4 1 0 1.835006 1.205396 -1.066656 5 6 0 0.429460 1.411299 0.494766 6 1 0 0.358046 2.477315 0.382167 7 1 0 0.122943 1.041937 1.452057 8 6 0 0.426320 -1.413732 0.491289 9 1 0 0.353336 -2.479196 0.374754 10 1 0 0.123530 -1.047488 1.450918 11 6 0 -1.533079 -0.685725 -0.226635 12 1 0 -2.037717 -1.212386 0.561370 13 1 0 -1.436120 -1.226194 -1.146011 14 6 0 -1.528534 0.690000 -0.233615 15 1 0 -1.423693 1.220046 -1.158259 16 1 0 -2.032401 1.229046 0.546478 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4470431 3.6200080 2.3523440 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5128877591 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603202550 A.U. after 11 cycles Convg = 0.2640D-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 0.000015100 -0.000004674 0.000083353 2 6 0.000007569 -0.000017799 0.000037782 3 1 -0.000118287 -0.000034239 -0.000080180 4 1 -0.000110071 0.000022816 -0.000060268 5 6 -0.000172193 0.000092582 -0.000073835 6 1 0.000170652 -0.000001975 0.000031731 7 1 -0.000017841 -0.000020146 -0.000100596 8 6 0.000109871 -0.000096058 -0.000035336 9 1 0.000038553 -0.000012309 0.000085252 10 1 -0.000075289 0.000036844 -0.000082367 11 6 -0.000050219 -0.000013322 0.000044931 12 1 -0.000069538 -0.000018636 -0.000060556 13 1 0.000211983 0.000037837 0.000036140 14 6 -0.000062496 0.000128763 0.000123453 15 1 0.000193746 -0.000009195 0.000080246 16 1 -0.000071538 -0.000090486 -0.000029750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211983 RMS 0.000083166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086149 RMS 0.000023569 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02316 0.00867 0.01660 0.02081 0.02559 Eigenvalues --- 0.02730 0.02779 0.03159 0.03551 0.03988 Eigenvalues --- 0.04233 0.04779 0.05040 0.05218 0.05400 Eigenvalues --- 0.05766 0.05920 0.06422 0.07220 0.07393 Eigenvalues --- 0.08402 0.09250 0.09469 0.10434 0.11737 Eigenvalues --- 0.12046 0.13129 0.15739 0.26836 0.28410 Eigenvalues --- 0.29629 0.29761 0.30294 0.30593 0.30855 Eigenvalues --- 0.31823 0.36571 0.36659 0.36674 0.37271 Eigenvalues --- 0.39213 0.44021 Eigenvectors required to have negative eigenvalues: R20 R12 R23 R15 R21 1 0.34578 0.29843 0.26636 0.22018 0.18442 D18 D88 D82 D34 D21 1 0.18226 0.17002 -0.16338 -0.16279 0.15685 RFO step: Lambda0=1.632092211D-07 Lambda=-3.00314517D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067515 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63520 0.00004 0.00000 -0.00004 -0.00004 2.63515 R2 2.03041 0.00001 0.00000 0.00001 0.00001 2.03042 R3 2.58899 -0.00001 0.00000 0.00016 0.00016 2.58915 R4 5.34398 -0.00002 0.00000 -0.00272 -0.00272 5.34126 R5 5.49757 -0.00009 0.00000 -0.00382 -0.00382 5.49375 R6 2.03043 0.00000 0.00000 0.00001 0.00001 2.03044 R7 2.58884 0.00001 0.00000 0.00023 0.00023 2.58907 R8 5.33875 -0.00002 0.00000 -0.00121 -0.00121 5.33754 R9 5.48576 -0.00007 0.00000 -0.00259 -0.00259 5.48317 R10 2.03017 -0.00004 0.00000 0.00004 0.00004 2.03021 R11 2.02367 -0.00003 0.00000 0.00001 0.00001 2.02368 R12 4.17649 -0.00001 0.00000 -0.00006 -0.00006 4.17643 R13 4.70661 -0.00006 0.00000 -0.00103 -0.00103 4.70559 R14 4.66600 0.00003 0.00000 0.00235 0.00235 4.66834 R15 5.04697 0.00004 0.00000 0.00349 0.00349 5.05046 R16 5.52409 -0.00001 0.00000 0.00049 0.00049 5.52458 R17 4.50878 -0.00003 0.00000 0.00048 0.00048 4.50926 R18 2.03013 -0.00002 0.00000 -0.00002 -0.00002 2.03011 R19 2.02360 -0.00001 0.00000 -0.00007 -0.00007 2.02353 R20 4.17653 0.00003 0.00000 -0.00256 -0.00256 4.17397 R21 4.67375 0.00003 0.00000 -0.00008 -0.00008 4.67367 R22 4.69953 -0.00003 0.00000 -0.00244 -0.00243 4.69710 R23 5.04835 0.00004 0.00000 -0.00090 -0.00090 5.04745 R24 4.50747 -0.00004 0.00000 -0.00246 -0.00246 4.50501 R25 2.02913 -0.00001 0.00000 0.00008 0.00008 2.02921 R26 2.02365 0.00000 0.00000 -0.00003 -0.00003 2.02361 R27 2.59979 0.00005 0.00000 0.00046 0.00046 2.60025 R28 2.02378 -0.00002 0.00000 -0.00007 -0.00007 2.02371 R29 2.02914 -0.00003 0.00000 0.00004 0.00004 2.02919 A1 2.06400 0.00002 0.00000 0.00015 0.00015 2.06415 A2 2.12026 0.00001 0.00000 -0.00034 -0.00034 2.11992 A3 1.56774 -0.00001 0.00000 0.00029 0.00029 1.56803 A4 1.75507 -0.00001 0.00000 0.00035 0.00035 1.75542 A5 2.07594 -0.00003 0.00000 0.00011 0.00011 2.07605 A6 2.11591 -0.00003 0.00000 -0.00088 -0.00088 2.11504 A7 1.74187 -0.00003 0.00000 -0.00111 -0.00111 1.74075 A8 2.06414 0.00002 0.00000 0.00008 0.00008 2.06421 A9 2.11995 0.00001 0.00000 0.00015 0.00015 2.12010 A10 1.56721 0.00001 0.00000 -0.00020 -0.00020 1.56702 A11 1.75044 0.00001 0.00000 -0.00020 -0.00020 1.75023 A12 2.07598 -0.00003 0.00000 -0.00027 -0.00027 2.07570 A13 2.11383 -0.00003 0.00000 -0.00040 -0.00040 2.11343 A14 1.73930 -0.00003 0.00000 -0.00054 -0.00054 1.73877 A15 2.09447 -0.00002 0.00000 -0.00042 -0.00042 2.09404 A16 2.10885 -0.00001 0.00000 -0.00001 -0.00001 2.10884 A17 2.21951 -0.00002 0.00000 -0.00089 -0.00089 2.21862 A18 2.00084 0.00002 0.00000 -0.00028 -0.00029 2.00056 A19 1.52796 0.00004 0.00000 0.00216 0.00216 1.53012 A20 1.57996 0.00006 0.00000 0.00202 0.00202 1.58198 A21 1.93247 0.00000 0.00000 0.00042 0.00042 1.93289 A22 1.23495 0.00000 0.00000 0.00042 0.00042 1.23538 A23 0.74716 0.00000 0.00000 -0.00003 -0.00003 0.74712 A24 1.42291 0.00002 0.00000 -0.00027 -0.00027 1.42264 A25 2.09321 0.00004 0.00000 0.00021 0.00021 2.09341 A26 2.10864 -0.00002 0.00000 -0.00037 -0.00037 2.10827 A27 2.22017 -0.00002 0.00000 -0.00017 -0.00017 2.22000 A28 2.00116 -0.00001 0.00000 -0.00009 -0.00009 2.00107 A29 1.58693 0.00000 0.00000 0.00015 0.00015 1.58708 A30 1.52327 0.00003 0.00000 0.00123 0.00123 1.52450 A31 1.22925 -0.00001 0.00000 0.00054 0.00054 1.22979 A32 1.93098 -0.00002 0.00000 0.00032 0.00032 1.93130 A33 0.74719 0.00000 0.00000 0.00016 0.00016 0.74735 A34 0.98769 0.00001 0.00000 0.00030 0.00030 0.98799 A35 0.79007 0.00000 0.00000 0.00039 0.00039 0.79046 A36 0.82444 0.00000 0.00000 0.00040 0.00040 0.82484 A37 2.07647 0.00001 0.00000 0.00164 0.00164 2.07811 A38 1.57183 0.00001 0.00000 0.00029 0.00029 1.57212 A39 1.05400 0.00001 0.00000 0.00003 0.00003 1.05402 A40 1.43787 0.00000 0.00000 -0.00011 -0.00011 1.43776 A41 0.78457 0.00001 0.00000 -0.00048 -0.00048 0.78409 A42 1.70589 0.00002 0.00000 0.00125 0.00125 1.70714 A43 2.40389 -0.00004 0.00000 -0.00042 -0.00042 2.40347 A44 1.90510 0.00001 0.00000 0.00023 0.00023 1.90532 A45 0.72187 -0.00001 0.00000 0.00018 0.00018 0.72205 A46 1.40745 -0.00001 0.00000 0.00051 0.00051 1.40795 A47 1.35974 -0.00001 0.00000 0.00046 0.00047 1.36020 A48 2.30519 0.00000 0.00000 0.00027 0.00026 2.30546 A49 1.30351 0.00002 0.00000 0.00160 0.00160 1.30511 A50 2.05373 -0.00002 0.00000 0.00037 0.00037 2.05409 A51 1.72434 0.00000 0.00000 -0.00044 -0.00044 1.72390 A52 2.00982 0.00001 0.00000 -0.00024 -0.00024 2.00958 A53 2.08949 0.00001 0.00000 -0.00014 -0.00014 2.08935 A54 2.09444 -0.00001 0.00000 -0.00023 -0.00023 2.09421 A55 0.79093 -0.00001 0.00000 -0.00017 -0.00017 0.79075 A56 0.82508 0.00000 0.00000 0.00018 0.00018 0.82526 A57 1.57638 -0.00001 0.00000 -0.00038 -0.00038 1.57600 A58 2.07409 0.00003 0.00000 0.00156 0.00156 2.07565 A59 1.90457 0.00000 0.00000 -0.00019 -0.00019 1.90438 A60 0.72191 -0.00001 0.00000 -0.00047 -0.00047 0.72143 A61 2.30551 -0.00002 0.00000 -0.00069 -0.00069 2.30482 A62 1.36811 -0.00001 0.00000 -0.00002 -0.00002 1.36809 A63 1.39795 0.00004 0.00000 0.00136 0.00136 1.39931 A64 2.05921 -0.00003 0.00000 -0.00052 -0.00052 2.05869 A65 1.30516 0.00002 0.00000 0.00127 0.00127 1.30644 A66 2.09397 0.00000 0.00000 -0.00026 -0.00026 2.09371 A67 2.09066 -0.00003 0.00000 -0.00026 -0.00026 2.09040 A68 2.00946 0.00002 0.00000 0.00030 0.00030 2.00975 D1 -0.00039 -0.00001 0.00000 -0.00027 -0.00027 -0.00066 D2 2.90939 -0.00002 0.00000 -0.00057 -0.00057 2.90882 D3 2.19501 -0.00003 0.00000 -0.00085 -0.00085 2.19416 D4 1.86586 -0.00003 0.00000 -0.00101 -0.00101 1.86486 D5 -2.91078 0.00002 0.00000 0.00010 0.00010 -2.91068 D6 -0.00100 0.00000 0.00000 -0.00020 -0.00020 -0.00121 D7 -0.71539 -0.00001 0.00000 -0.00048 -0.00048 -0.71587 D8 -1.04453 -0.00001 0.00000 -0.00064 -0.00064 -1.04517 D9 -2.19857 0.00003 0.00000 0.00053 0.00053 -2.19804 D10 0.71120 0.00001 0.00000 0.00023 0.00023 0.71143 D11 -0.00318 0.00000 0.00000 -0.00005 -0.00005 -0.00323 D12 -0.33232 0.00000 0.00000 -0.00020 -0.00020 -0.33253 D13 -1.87251 0.00003 0.00000 0.00079 0.00079 -1.87172 D14 1.03727 0.00001 0.00000 0.00049 0.00049 1.03775 D15 0.32289 0.00001 0.00000 0.00021 0.00021 0.32309 D16 -0.00626 0.00001 0.00000 0.00005 0.00005 -0.00621 D17 2.99805 0.00002 0.00000 0.00193 0.00193 2.99998 D18 -0.58530 0.00005 0.00000 0.00126 0.00125 -0.58405 D19 0.94869 0.00000 0.00000 0.00163 0.00163 0.95032 D20 0.08920 0.00003 0.00000 0.00230 0.00230 0.09149 D21 2.78903 0.00007 0.00000 0.00162 0.00162 2.79065 D22 -1.96016 0.00002 0.00000 0.00199 0.00199 -1.95817 D23 -0.77841 0.00001 0.00000 0.00010 0.00010 -0.77831 D24 -2.79370 0.00002 0.00000 0.00120 0.00120 -2.79250 D25 -1.77314 0.00001 0.00000 0.00104 0.00104 -1.77209 D26 -2.16741 -0.00002 0.00000 -0.00056 -0.00056 -2.16797 D27 0.00653 0.00000 0.00000 0.00009 0.00009 0.00662 D28 -2.93378 0.00000 0.00000 0.00006 0.00006 -2.93372 D29 1.33412 0.00001 0.00000 0.00116 0.00116 1.33527 D30 2.35468 0.00000 0.00000 0.00100 0.00100 2.35568 D31 1.96040 -0.00003 0.00000 -0.00060 -0.00060 1.95980 D32 -2.14884 -0.00001 0.00000 0.00005 0.00005 -2.14879 D33 -2.99744 -0.00005 0.00000 -0.00197 -0.00197 -2.99941 D34 0.58297 -0.00002 0.00000 -0.00002 -0.00002 0.58295 D35 -0.95867 0.00000 0.00000 -0.00009 -0.00009 -0.95876 D36 -0.08919 -0.00006 0.00000 -0.00223 -0.00223 -0.09142 D37 -2.79197 -0.00003 0.00000 -0.00028 -0.00028 -2.79225 D38 1.94958 -0.00001 0.00000 -0.00035 -0.00035 1.94923 D39 2.79226 -0.00001 0.00000 -0.00044 -0.00044 2.79182 D40 1.77244 0.00000 0.00000 0.00028 0.00028 1.77272 D41 0.00654 0.00000 0.00000 0.00009 0.00009 0.00663 D42 2.18404 -0.00003 0.00000 0.00012 0.00012 2.18417 D43 -1.33659 0.00000 0.00000 -0.00065 -0.00065 -1.33724 D44 -2.35641 0.00002 0.00000 0.00008 0.00008 -2.35633 D45 2.16088 0.00001 0.00000 -0.00012 -0.00012 2.16076 D46 -1.94480 -0.00001 0.00000 -0.00008 -0.00008 -1.94488 D47 -1.32920 0.00002 0.00000 0.00071 0.00071 -1.32849 D48 2.22914 0.00006 0.00000 0.00260 0.00260 2.23174 D49 0.53488 0.00000 0.00000 -0.00004 -0.00004 0.53484 D50 0.80834 0.00000 0.00000 -0.00012 -0.00012 0.80822 D51 -1.94176 0.00000 0.00000 -0.00013 -0.00013 -1.94189 D52 1.08413 0.00001 0.00000 0.00001 0.00001 1.08414 D53 1.66096 0.00001 0.00000 0.00040 0.00040 1.66136 D54 1.78788 0.00002 0.00000 0.00080 0.00080 1.78867 D55 2.14223 0.00000 0.00000 0.00044 0.00044 2.14268 D56 -3.10932 0.00001 0.00000 0.00109 0.00109 -3.10822 D57 0.69660 0.00000 0.00000 -0.00013 -0.00013 0.69648 D58 1.92939 0.00001 0.00000 0.00090 0.00090 1.93029 D59 -0.00322 0.00000 0.00000 -0.00005 -0.00005 -0.00327 D60 -0.38101 0.00000 0.00000 -0.00019 -0.00019 -0.38120 D61 -0.34360 0.00000 0.00000 -0.00027 -0.00027 -0.34387 D62 1.43662 -0.00003 0.00000 -0.00111 -0.00111 1.43552 D63 -2.16713 -0.00002 0.00000 -0.00157 -0.00157 -2.16870 D64 0.36876 0.00000 0.00000 0.00050 0.00050 0.36925 D65 -0.00903 0.00000 0.00000 0.00036 0.00036 -0.00867 D66 0.02838 0.00001 0.00000 0.00027 0.00027 0.02865 D67 1.80861 -0.00003 0.00000 -0.00056 -0.00056 1.80804 D68 -1.79515 -0.00002 0.00000 -0.00103 -0.00103 -1.79618 D69 0.32294 0.00002 0.00000 0.00122 0.00122 0.32416 D70 -0.05485 0.00002 0.00000 0.00108 0.00108 -0.05377 D71 -0.01744 0.00003 0.00000 0.00100 0.00100 -0.01644 D72 1.76279 -0.00001 0.00000 0.00016 0.00016 1.76295 D73 -1.84096 0.00000 0.00000 -0.00031 -0.00031 -1.84127 D74 0.81037 0.00000 0.00000 0.00049 0.00048 0.81085 D75 0.43258 0.00000 0.00000 0.00034 0.00034 0.43293 D76 0.46999 0.00000 0.00000 0.00026 0.00026 0.47025 D77 2.25022 -0.00003 0.00000 -0.00058 -0.00058 2.24964 D78 -1.35353 -0.00002 0.00000 -0.00104 -0.00104 -1.35458 D79 2.15997 0.00002 0.00000 0.00209 0.00209 2.16206 D80 1.78218 0.00002 0.00000 0.00195 0.00195 1.78413 D81 1.81959 0.00002 0.00000 0.00186 0.00186 1.82145 D82 -2.68337 -0.00001 0.00000 0.00103 0.00103 -2.68234 D83 -0.00393 0.00000 0.00000 0.00056 0.00056 -0.00337 D84 -1.44452 0.00004 0.00000 0.00053 0.00053 -1.44399 D85 -1.82231 0.00004 0.00000 0.00039 0.00039 -1.82192 D86 -1.78490 0.00004 0.00000 0.00031 0.00031 -1.78460 D87 -0.00468 0.00001 0.00000 -0.00053 -0.00053 -0.00521 D88 2.67476 0.00002 0.00000 -0.00100 -0.00100 2.67376 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003581 0.001800 NO RMS Displacement 0.000675 0.001200 YES Predicted change in Energy=-1.419710D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.321420 -0.643271 -0.300330 2 6 0 1.266348 0.750087 -0.293273 3 1 0 1.874748 -1.126671 -1.084293 4 1 0 1.779981 1.283641 -1.071717 5 6 0 0.374988 1.426728 0.497133 6 1 0 0.261202 2.489589 0.389487 7 1 0 0.088415 1.042010 1.454560 8 6 0 0.487384 -1.395901 0.483992 9 1 0 0.458372 -2.463255 0.365648 10 1 0 0.174078 -1.044460 1.445739 11 6 0 -1.502082 -0.747426 -0.223234 12 1 0 -1.982541 -1.297138 0.564196 13 1 0 -1.386464 -1.280128 -1.144962 14 6 0 -1.554685 0.627558 -0.225438 15 1 0 -1.475144 1.164331 -1.148680 16 1 0 -2.078214 1.142356 0.558108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394464 0.000000 3 H 1.074452 2.125578 0.000000 4 H 2.125631 1.074464 2.412207 0.000000 5 C 2.411758 1.370076 3.357088 2.110869 0.000000 6 H 3.378568 2.121873 4.225269 2.428191 1.074341 7 H 2.727657 2.127831 3.786811 3.049894 1.070886 8 C 1.370120 2.411677 2.111109 3.357228 2.824896 9 H 2.121490 3.378249 2.427942 4.225150 3.893097 10 H 2.127464 2.727199 3.049607 3.786365 2.654616 11 C 2.826474 3.148278 3.505457 3.951846 2.961294 12 H 3.477227 3.934675 4.198244 4.846979 3.603039 13 H 2.907168 3.447398 3.265384 4.074880 3.623018 14 C 3.145250 2.824507 3.946640 3.502375 2.210072 15 H 3.436262 2.901568 4.058893 3.258219 2.490088 16 H 3.934831 3.473445 4.844778 4.190699 2.470381 6 7 8 9 10 6 H 0.000000 7 H 1.805469 0.000000 8 C 3.893214 2.654164 0.000000 9 H 4.956824 3.689103 1.074287 0.000000 10 H 3.689547 2.088247 1.070808 1.805658 0.000000 11 C 3.736692 2.923483 2.208769 2.670998 2.383948 12 H 4.405021 3.248572 2.473200 2.712436 2.343495 13 H 4.390911 3.784852 2.485598 2.661795 3.033572 14 C 2.672590 2.386197 2.961034 3.735627 2.928668 15 H 2.671547 3.039167 3.615511 4.380760 3.785459 16 H 2.704873 2.346907 3.609783 4.412680 3.262341 11 12 13 14 15 11 C 0.000000 12 H 1.073811 0.000000 13 H 1.070851 1.810199 0.000000 14 C 1.375993 2.123921 2.124404 0.000000 15 H 2.124146 3.041419 2.446070 1.070901 0.000000 16 H 2.124547 2.441377 3.040953 1.073799 1.810332 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 1.292451 -0.700380 -0.291317 2 6 0 1.296811 0.694075 -0.289246 3 1 0 1.828091 -1.209737 -1.071119 4 1 0 1.836131 1.202454 -1.067164 5 6 0 0.431660 1.410927 0.494812 6 1 0 0.363771 2.477279 0.383039 7 1 0 0.124753 1.042213 1.452232 8 6 0 0.423654 -1.413956 0.491773 9 1 0 0.349676 -2.479521 0.376928 10 1 0 0.121410 -1.046030 1.450892 11 6 0 -1.533235 -0.683814 -0.226654 12 1 0 -2.040141 -1.209717 0.560456 13 1 0 -1.436401 -1.224264 -1.146033 14 6 0 -1.527151 0.692147 -0.233770 15 1 0 -1.420752 1.221725 -1.158462 16 1 0 -2.031679 1.231600 0.545643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4466095 3.6218108 2.3532807 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5288202232 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603204748 A.U. after 10 cycles Convg = 0.4130D-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 0.000038547 0.000175668 0.000041818 2 6 0.000029733 -0.000156791 -0.000044177 3 1 -0.000068726 -0.000032875 -0.000031087 4 1 -0.000070257 0.000013715 -0.000039084 5 6 -0.000219061 0.000020455 -0.000028229 6 1 0.000054433 -0.000027002 -0.000030279 7 1 0.000000455 -0.000024020 -0.000085718 8 6 -0.000040074 -0.000029647 -0.000002391 9 1 -0.000014432 -0.000009542 0.000027438 10 1 0.000004423 -0.000006539 -0.000006820 11 6 -0.000018505 -0.000060914 0.000039594 12 1 -0.000042122 -0.000000740 -0.000055433 13 1 0.000177697 0.000037179 0.000012963 14 6 0.000068462 0.000150391 0.000173628 15 1 0.000139057 0.000017607 0.000071972 16 1 -0.000039632 -0.000066946 -0.000044197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219061 RMS 0.000075581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096574 RMS 0.000018710 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02447 0.00873 0.01490 0.01821 0.02259 Eigenvalues --- 0.02661 0.02772 0.03139 0.03388 0.03920 Eigenvalues --- 0.04216 0.04779 0.05055 0.05227 0.05420 Eigenvalues --- 0.05768 0.05920 0.06413 0.07220 0.07392 Eigenvalues --- 0.08340 0.09247 0.09467 0.10394 0.11729 Eigenvalues --- 0.12046 0.13126 0.15738 0.26832 0.28397 Eigenvalues --- 0.29619 0.29756 0.30268 0.30586 0.30845 Eigenvalues --- 0.31808 0.36576 0.36658 0.36674 0.37259 Eigenvalues --- 0.39202 0.44022 Eigenvectors required to have negative eigenvalues: R20 R12 R23 R15 R21 1 0.35715 0.29078 0.26765 0.18730 0.17764 R4 D88 D18 D82 R22 1 0.17367 0.17280 0.16834 -0.16709 0.15945 RFO step: Lambda0=1.808828304D-07 Lambda=-2.08793377D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064358 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63515 -0.00010 0.00000 0.00012 0.00012 2.63527 R2 2.03042 0.00000 0.00000 0.00000 0.00000 2.03042 R3 2.58915 0.00004 0.00000 -0.00027 -0.00027 2.58888 R4 5.34126 -0.00001 0.00000 -0.00136 -0.00136 5.33990 R5 5.49375 -0.00006 0.00000 -0.00475 -0.00475 5.48900 R6 2.03044 0.00000 0.00000 0.00001 0.00001 2.03045 R7 2.58907 0.00004 0.00000 -0.00018 -0.00018 2.58888 R8 5.33754 -0.00002 0.00000 -0.00093 -0.00093 5.33662 R9 5.48317 -0.00004 0.00000 -0.00388 -0.00388 5.47929 R10 2.03021 -0.00001 0.00000 -0.00003 -0.00003 2.03018 R11 2.02368 -0.00003 0.00000 -0.00007 -0.00007 2.02361 R12 4.17643 -0.00004 0.00000 0.00030 0.00030 4.17673 R13 4.70559 -0.00007 0.00000 -0.00237 -0.00237 4.70321 R14 4.66834 -0.00001 0.00000 0.00160 0.00160 4.66995 R15 5.05046 -0.00003 0.00000 0.00242 0.00242 5.05288 R16 5.52458 -0.00002 0.00000 -0.00065 -0.00065 5.52393 R17 4.50926 -0.00004 0.00000 -0.00063 -0.00063 4.50863 R18 2.03011 0.00001 0.00000 -0.00001 -0.00001 2.03010 R19 2.02353 0.00000 0.00000 -0.00008 -0.00008 2.02346 R20 4.17397 0.00000 0.00000 0.00065 0.00065 4.17462 R21 4.67367 0.00000 0.00000 0.00106 0.00106 4.67473 R22 4.69710 -0.00003 0.00000 -0.00152 -0.00152 4.69558 R23 5.04745 0.00000 0.00000 0.00132 0.00132 5.04877 R24 4.50501 0.00000 0.00000 -0.00113 -0.00113 4.50388 R25 2.02921 -0.00002 0.00000 -0.00002 -0.00002 2.02919 R26 2.02361 0.00000 0.00000 -0.00011 -0.00011 2.02351 R27 2.60025 0.00003 0.00000 -0.00025 -0.00025 2.60000 R28 2.02371 -0.00001 0.00000 -0.00013 -0.00013 2.02358 R29 2.02919 -0.00003 0.00000 -0.00010 -0.00010 2.02908 A1 2.06415 0.00000 0.00000 -0.00001 -0.00001 2.06413 A2 2.11992 0.00001 0.00000 0.00002 0.00002 2.11994 A3 1.56803 0.00001 0.00000 -0.00010 -0.00010 1.56793 A4 1.75542 0.00000 0.00000 -0.00010 -0.00010 1.75531 A5 2.07605 -0.00002 0.00000 -0.00007 -0.00007 2.07598 A6 2.11504 -0.00002 0.00000 -0.00094 -0.00094 2.11410 A7 1.74075 -0.00002 0.00000 -0.00118 -0.00118 1.73957 A8 2.06421 0.00001 0.00000 -0.00002 -0.00002 2.06419 A9 2.12010 0.00001 0.00000 0.00010 0.00010 2.12020 A10 1.56702 0.00002 0.00000 0.00003 0.00003 1.56705 A11 1.75023 0.00002 0.00000 0.00027 0.00027 1.75050 A12 2.07570 -0.00002 0.00000 -0.00014 -0.00014 2.07556 A13 2.11343 -0.00002 0.00000 -0.00073 -0.00073 2.11270 A14 1.73877 -0.00002 0.00000 -0.00092 -0.00092 1.73784 A15 2.09404 -0.00002 0.00000 -0.00025 -0.00025 2.09379 A16 2.10884 -0.00001 0.00000 0.00012 0.00012 2.10897 A17 2.21862 -0.00001 0.00000 -0.00073 -0.00073 2.21790 A18 2.00056 0.00002 0.00000 0.00002 0.00002 2.00057 A19 1.53012 0.00000 0.00000 0.00127 0.00127 1.53138 A20 1.58198 0.00003 0.00000 0.00128 0.00128 1.58326 A21 1.93289 0.00001 0.00000 -0.00019 -0.00019 1.93270 A22 1.23538 0.00001 0.00000 -0.00031 -0.00031 1.23507 A23 0.74712 0.00000 0.00000 0.00013 0.00013 0.74725 A24 1.42264 0.00000 0.00000 0.00032 0.00032 1.42295 A25 2.09341 0.00002 0.00000 0.00040 0.00040 2.09382 A26 2.10827 -0.00001 0.00000 0.00019 0.00019 2.10845 A27 2.22000 -0.00002 0.00000 -0.00091 -0.00091 2.21910 A28 2.00107 -0.00001 0.00000 -0.00003 -0.00003 2.00104 A29 1.58708 -0.00001 0.00000 -0.00012 -0.00012 1.58696 A30 1.52450 0.00001 0.00000 0.00091 0.00091 1.52542 A31 1.22979 0.00001 0.00000 -0.00029 -0.00029 1.22950 A32 1.93130 0.00001 0.00000 -0.00059 -0.00059 1.93071 A33 0.74735 0.00000 0.00000 0.00008 0.00008 0.74743 A34 0.98799 0.00000 0.00000 0.00014 0.00014 0.98813 A35 0.79046 0.00002 0.00000 0.00008 0.00008 0.79054 A36 0.82484 0.00001 0.00000 0.00021 0.00021 0.82505 A37 2.07811 0.00002 0.00000 0.00054 0.00054 2.07865 A38 1.57212 -0.00001 0.00000 0.00027 0.00027 1.57239 A39 1.05402 0.00000 0.00000 -0.00010 -0.00010 1.05392 A40 1.43776 0.00000 0.00000 -0.00033 -0.00033 1.43743 A41 0.78409 0.00000 0.00000 -0.00032 -0.00032 0.78377 A42 1.70714 0.00002 0.00000 0.00087 0.00087 1.70801 A43 2.40347 -0.00003 0.00000 -0.00162 -0.00162 2.40185 A44 1.90532 0.00000 0.00000 0.00007 0.00007 1.90540 A45 0.72205 0.00000 0.00000 -0.00012 -0.00012 0.72193 A46 1.40795 0.00000 0.00000 -0.00024 -0.00023 1.40772 A47 1.36020 0.00000 0.00000 -0.00043 -0.00043 1.35977 A48 2.30546 0.00000 0.00000 -0.00003 -0.00003 2.30542 A49 1.30511 0.00001 0.00000 0.00069 0.00069 1.30581 A50 2.05409 -0.00001 0.00000 -0.00089 -0.00089 2.05321 A51 1.72390 0.00000 0.00000 -0.00035 -0.00035 1.72355 A52 2.00958 0.00002 0.00000 0.00023 0.00023 2.00980 A53 2.08935 0.00000 0.00000 0.00023 0.00023 2.08958 A54 2.09421 -0.00002 0.00000 -0.00010 -0.00010 2.09412 A55 0.79075 0.00000 0.00000 -0.00018 -0.00018 0.79057 A56 0.82526 0.00000 0.00000 0.00013 0.00013 0.82539 A57 1.57600 -0.00002 0.00000 -0.00020 -0.00020 1.57580 A58 2.07565 0.00004 0.00000 0.00088 0.00088 2.07652 A59 1.90438 -0.00001 0.00000 -0.00005 -0.00005 1.90433 A60 0.72143 0.00000 0.00000 -0.00025 -0.00025 0.72118 A61 2.30482 -0.00001 0.00000 -0.00040 -0.00040 2.30442 A62 1.36809 -0.00002 0.00000 -0.00100 -0.00100 1.36708 A63 1.39931 0.00004 0.00000 0.00083 0.00083 1.40014 A64 2.05869 -0.00002 0.00000 -0.00134 -0.00134 2.05735 A65 1.30644 0.00002 0.00000 0.00071 0.00071 1.30715 A66 2.09371 0.00001 0.00000 -0.00002 -0.00002 2.09369 A67 2.09040 -0.00002 0.00000 -0.00003 -0.00003 2.09037 A68 2.00975 0.00001 0.00000 0.00040 0.00040 2.01016 D1 -0.00066 0.00000 0.00000 -0.00015 -0.00015 -0.00081 D2 2.90882 -0.00002 0.00000 -0.00047 -0.00047 2.90834 D3 2.19416 -0.00002 0.00000 -0.00101 -0.00101 2.19314 D4 1.86486 -0.00002 0.00000 -0.00109 -0.00109 1.86376 D5 -2.91068 0.00001 0.00000 0.00017 0.00017 -2.91051 D6 -0.00121 0.00000 0.00000 -0.00014 -0.00014 -0.00135 D7 -0.71587 0.00000 0.00000 -0.00068 -0.00068 -0.71655 D8 -1.04517 0.00000 0.00000 -0.00076 -0.00076 -1.04593 D9 -2.19804 0.00002 0.00000 0.00104 0.00104 -2.19700 D10 0.71143 0.00000 0.00000 0.00072 0.00072 0.71216 D11 -0.00323 0.00000 0.00000 0.00018 0.00018 -0.00304 D12 -0.33253 0.00000 0.00000 0.00010 0.00010 -0.33242 D13 -1.87172 0.00002 0.00000 0.00132 0.00132 -1.87040 D14 1.03775 0.00001 0.00000 0.00100 0.00100 1.03875 D15 0.32309 0.00001 0.00000 0.00046 0.00046 0.32355 D16 -0.00621 0.00001 0.00000 0.00038 0.00038 -0.00582 D17 2.99998 0.00000 0.00000 0.00078 0.00078 3.00076 D18 -0.58405 0.00001 0.00000 0.00223 0.00223 -0.58182 D19 0.95032 0.00000 0.00000 0.00145 0.00145 0.95177 D20 0.09149 0.00001 0.00000 0.00110 0.00110 0.09260 D21 2.79065 0.00002 0.00000 0.00256 0.00256 2.79321 D22 -1.95817 0.00002 0.00000 0.00178 0.00178 -1.95639 D23 -0.77831 0.00000 0.00000 -0.00017 -0.00017 -0.77848 D24 -2.79250 0.00000 0.00000 0.00074 0.00074 -2.79176 D25 -1.77209 -0.00001 0.00000 0.00040 0.00040 -1.77169 D26 -2.16797 -0.00001 0.00000 -0.00105 -0.00105 -2.16902 D27 0.00662 0.00000 0.00000 -0.00038 -0.00038 0.00625 D28 -2.93372 -0.00001 0.00000 0.00029 0.00029 -2.93343 D29 1.33527 0.00000 0.00000 0.00120 0.00120 1.33647 D30 2.35568 -0.00001 0.00000 0.00086 0.00086 2.35654 D31 1.95980 -0.00001 0.00000 -0.00059 -0.00059 1.95922 D32 -2.14879 -0.00001 0.00000 0.00008 0.00008 -2.14871 D33 -2.99941 -0.00002 0.00000 -0.00159 -0.00159 -3.00100 D34 0.58295 -0.00001 0.00000 -0.00129 -0.00129 0.58166 D35 -0.95876 -0.00001 0.00000 -0.00054 -0.00054 -0.95930 D36 -0.09142 -0.00003 0.00000 -0.00189 -0.00189 -0.09331 D37 -2.79225 -0.00002 0.00000 -0.00159 -0.00159 -2.79384 D38 1.94923 -0.00002 0.00000 -0.00084 -0.00084 1.94839 D39 2.79182 0.00000 0.00000 -0.00055 -0.00055 2.79127 D40 1.77272 0.00000 0.00000 -0.00018 -0.00018 1.77254 D41 0.00663 0.00000 0.00000 -0.00038 -0.00038 0.00625 D42 2.18417 -0.00002 0.00000 -0.00021 -0.00021 2.18396 D43 -1.33724 0.00001 0.00000 -0.00084 -0.00084 -1.33807 D44 -2.35633 0.00001 0.00000 -0.00047 -0.00047 -2.35680 D45 2.16076 0.00001 0.00000 -0.00067 -0.00067 2.16010 D46 -1.94488 -0.00001 0.00000 -0.00049 -0.00049 -1.94538 D47 -1.32849 0.00001 0.00000 0.00093 0.00093 -1.32755 D48 2.23174 0.00003 0.00000 0.00128 0.00128 2.23303 D49 0.53484 0.00001 0.00000 -0.00013 -0.00013 0.53471 D50 0.80822 0.00000 0.00000 -0.00006 -0.00006 0.80816 D51 -1.94189 0.00001 0.00000 -0.00020 -0.00020 -1.94209 D52 1.08414 0.00000 0.00000 -0.00003 -0.00003 1.08411 D53 1.66136 0.00001 0.00000 0.00022 0.00022 1.66158 D54 1.78867 0.00001 0.00000 0.00045 0.00045 1.78912 D55 2.14268 0.00001 0.00000 0.00023 0.00023 2.14290 D56 -3.10822 0.00001 0.00000 0.00001 0.00001 -3.10821 D57 0.69648 -0.00001 0.00000 0.00043 0.00043 0.69691 D58 1.93029 0.00001 0.00000 0.00100 0.00100 1.93129 D59 -0.00327 0.00000 0.00000 0.00019 0.00019 -0.00309 D60 -0.38120 0.00000 0.00000 0.00017 0.00017 -0.38103 D61 -0.34387 0.00001 0.00000 0.00021 0.00021 -0.34366 D62 1.43552 -0.00002 0.00000 -0.00169 -0.00169 1.43383 D63 -2.16870 -0.00002 0.00000 -0.00073 -0.00073 -2.16944 D64 0.36925 0.00001 0.00000 0.00062 0.00062 0.36988 D65 -0.00867 0.00000 0.00000 0.00061 0.00061 -0.00807 D66 0.02865 0.00001 0.00000 0.00065 0.00065 0.02930 D67 1.80804 -0.00001 0.00000 -0.00125 -0.00125 1.80679 D68 -1.79618 -0.00001 0.00000 -0.00030 -0.00030 -1.79647 D69 0.32416 0.00002 0.00000 0.00127 0.00127 0.32543 D70 -0.05377 0.00001 0.00000 0.00125 0.00125 -0.05252 D71 -0.01644 0.00002 0.00000 0.00129 0.00129 -0.01515 D72 1.76295 -0.00001 0.00000 -0.00061 -0.00061 1.76234 D73 -1.84127 -0.00001 0.00000 0.00035 0.00035 -1.84092 D74 0.81085 0.00001 0.00000 0.00051 0.00051 0.81136 D75 0.43293 0.00000 0.00000 0.00049 0.00049 0.43342 D76 0.47025 0.00001 0.00000 0.00053 0.00053 0.47078 D77 2.24964 -0.00002 0.00000 -0.00137 -0.00137 2.24828 D78 -1.35458 -0.00002 0.00000 -0.00041 -0.00041 -1.35499 D79 2.16206 0.00002 0.00000 0.00112 0.00112 2.16318 D80 1.78413 0.00002 0.00000 0.00110 0.00110 1.78523 D81 1.82145 0.00002 0.00000 0.00114 0.00114 1.82260 D82 -2.68234 0.00000 0.00000 -0.00075 -0.00075 -2.68309 D83 -0.00337 0.00000 0.00000 0.00020 0.00020 -0.00317 D84 -1.44399 0.00004 0.00000 0.00206 0.00206 -1.44193 D85 -1.82192 0.00003 0.00000 0.00205 0.00205 -1.81988 D86 -1.78460 0.00004 0.00000 0.00209 0.00209 -1.78251 D87 -0.00521 0.00001 0.00000 0.00019 0.00019 -0.00502 D88 2.67376 0.00001 0.00000 0.00114 0.00114 2.67490 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003830 0.001800 NO RMS Displacement 0.000644 0.001200 YES Predicted change in Energy=-9.536030D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.320913 -0.643394 -0.300529 2 6 0 1.265780 0.750024 -0.293593 3 1 0 1.873327 -1.126859 -1.085096 4 1 0 1.778583 1.283487 -1.072653 5 6 0 0.375075 1.426787 0.497279 6 1 0 0.262488 2.489829 0.390332 7 1 0 0.088222 1.041780 1.454462 8 6 0 0.487691 -1.395909 0.484521 9 1 0 0.458869 -2.463369 0.367126 10 1 0 0.173478 -1.043656 1.445630 11 6 0 -1.501873 -0.747359 -0.223430 12 1 0 -1.982861 -1.297636 0.563267 13 1 0 -1.384437 -1.279582 -1.145140 14 6 0 -1.554748 0.627486 -0.225228 15 1 0 -1.473780 1.164550 -1.148095 16 1 0 -2.078922 1.141871 0.558084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394525 0.000000 3 H 1.074451 2.125624 0.000000 4 H 2.125678 1.074470 2.412240 0.000000 5 C 2.411795 1.369978 3.357048 2.110700 0.000000 6 H 3.378555 2.121619 4.225177 2.427782 1.074324 7 H 2.727513 2.127782 3.786680 3.049926 1.070848 8 C 1.369979 2.411620 2.110941 3.357135 2.824970 9 H 2.121601 3.378394 2.428147 4.225345 3.893234 10 H 2.127414 2.726776 3.049751 3.785988 2.653884 11 C 2.825752 3.147535 3.504063 3.950557 2.961294 12 H 3.476938 3.934562 4.197195 4.846327 3.603705 13 H 2.904656 3.445008 3.261895 4.071766 3.621858 14 C 3.144875 2.824016 3.945732 3.501366 2.210229 15 H 3.434726 2.899517 4.056803 3.255411 2.488833 16 H 3.934879 3.473605 4.844322 4.190430 2.471230 6 7 8 9 10 6 H 0.000000 7 H 1.805433 0.000000 8 C 3.893398 2.653806 0.000000 9 H 4.957143 3.688597 1.074282 0.000000 10 H 3.688780 2.087197 1.070768 1.805603 0.000000 11 C 3.737520 2.923138 2.209111 2.671695 2.383350 12 H 4.406403 3.249073 2.473759 2.712830 2.343687 13 H 4.390728 3.783566 2.484792 2.661969 3.032302 14 C 2.673870 2.385864 2.961322 3.736164 2.927670 15 H 2.671657 3.037800 3.615073 4.380961 3.783788 16 H 2.706905 2.347344 3.610158 4.413004 3.261530 11 12 13 14 15 11 C 0.000000 12 H 1.073800 0.000000 13 H 1.070795 1.810274 0.000000 14 C 1.375863 2.123935 2.124183 0.000000 15 H 2.123956 3.041428 2.445766 1.070830 0.000000 16 H 2.124368 2.441403 3.040842 1.073745 1.810459 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 1.292160 -0.700187 -0.291499 2 6 0 1.296168 0.694331 -0.289502 3 1 0 1.827031 -1.209432 -1.071900 4 1 0 1.834588 1.202792 -1.067998 5 6 0 0.431487 1.411070 0.495007 6 1 0 0.364580 2.477544 0.383971 7 1 0 0.124322 1.041980 1.452157 8 6 0 0.424292 -1.413890 0.492258 9 1 0 0.350725 -2.479577 0.378323 10 1 0 0.121057 -1.045213 1.450730 11 6 0 -1.532808 -0.684059 -0.226963 12 1 0 -2.040189 -1.210641 0.559372 13 1 0 -1.433981 -1.224057 -1.146331 14 6 0 -1.527294 0.691777 -0.233627 15 1 0 -1.419527 1.221639 -1.157915 16 1 0 -2.032634 1.230712 0.545545 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4460326 3.6227176 2.3538192 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5414099201 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603206085 A.U. after 9 cycles Convg = 0.9043D-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 0.000026686 0.000079488 0.000046780 2 6 0.000000296 -0.000075579 -0.000038932 3 1 -0.000027032 -0.000035031 -0.000003877 4 1 -0.000037140 0.000011141 -0.000015464 5 6 0.000010637 0.000022593 0.000036256 6 1 -0.000044154 -0.000025549 -0.000068998 7 1 0.000018043 -0.000017192 -0.000057573 8 6 0.000032329 -0.000003611 0.000040946 9 1 -0.000031095 0.000000833 -0.000017451 10 1 0.000066346 -0.000020464 0.000034599 11 6 -0.000148639 0.000011320 -0.000041582 12 1 -0.000026421 -0.000005537 -0.000043935 13 1 0.000130001 0.000004981 -0.000007080 14 6 -0.000016973 0.000022236 0.000110577 15 1 0.000075409 0.000045936 0.000043510 16 1 -0.000028293 -0.000015564 -0.000017776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148639 RMS 0.000048103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048811 RMS 0.000012263 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. 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 --- -0.02402 0.00703 0.01122 0.01808 0.02258 Eigenvalues --- 0.02676 0.02778 0.03147 0.03349 0.03931 Eigenvalues --- 0.04221 0.04781 0.05082 0.05233 0.05443 Eigenvalues --- 0.05769 0.05923 0.06415 0.07218 0.07390 Eigenvalues --- 0.08306 0.09248 0.09469 0.10390 0.11725 Eigenvalues --- 0.12045 0.13122 0.15733 0.26835 0.28392 Eigenvalues --- 0.29615 0.29761 0.30259 0.30587 0.30842 Eigenvalues --- 0.31806 0.36577 0.36658 0.36674 0.37252 Eigenvalues --- 0.39204 0.44020 Eigenvectors required to have negative eigenvalues: R20 R12 R23 R15 R21 1 0.35406 0.30229 0.26057 0.20805 0.19107 D18 D88 R4 D34 R14 1 0.16903 0.16714 0.16182 -0.16130 0.15988 RFO step: Lambda0=3.343102107D-08 Lambda=-8.75134017D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040946 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63527 -0.00003 0.00000 -0.00021 -0.00021 2.63506 R2 2.03042 0.00000 0.00000 0.00002 0.00002 2.03044 R3 2.58888 0.00001 0.00000 0.00005 0.00005 2.58894 R4 5.33990 0.00001 0.00000 -0.00133 -0.00133 5.33857 R5 5.48900 -0.00003 0.00000 -0.00331 -0.00331 5.48569 R6 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R7 2.58888 0.00001 0.00000 0.00013 0.00013 2.58901 R8 5.33662 0.00000 0.00000 -0.00117 -0.00117 5.33545 R9 5.47929 -0.00001 0.00000 -0.00255 -0.00255 5.47674 R10 2.03018 0.00000 0.00000 0.00000 0.00000 2.03018 R11 2.02361 -0.00003 0.00000 -0.00006 -0.00006 2.02355 R12 4.17673 0.00000 0.00000 -0.00113 -0.00113 4.17560 R13 4.70321 -0.00003 0.00000 -0.00242 -0.00242 4.70080 R14 4.66995 0.00001 0.00000 0.00043 0.00043 4.67038 R15 5.05288 -0.00003 0.00000 -0.00048 -0.00048 5.05240 R16 5.52393 -0.00001 0.00000 -0.00044 -0.00044 5.52350 R17 4.50863 -0.00001 0.00000 -0.00082 -0.00082 4.50781 R18 2.03010 0.00000 0.00000 0.00000 0.00000 2.03010 R19 2.02346 0.00000 0.00000 0.00000 0.00000 2.02346 R20 4.17462 0.00002 0.00000 -0.00036 -0.00036 4.17425 R21 4.67473 0.00001 0.00000 0.00025 0.00025 4.67498 R22 4.69558 0.00000 0.00000 -0.00130 -0.00130 4.69427 R23 5.04877 0.00000 0.00000 -0.00026 -0.00026 5.04852 R24 4.50388 0.00005 0.00000 0.00019 0.00019 4.50407 R25 2.02919 -0.00002 0.00000 -0.00003 -0.00003 2.02916 R26 2.02351 0.00001 0.00000 -0.00004 -0.00004 2.02347 R27 2.60000 0.00001 0.00000 0.00012 0.00012 2.60012 R28 2.02358 0.00000 0.00000 -0.00006 -0.00006 2.02351 R29 2.02908 -0.00001 0.00000 -0.00001 -0.00001 2.02908 A1 2.06413 0.00001 0.00000 0.00011 0.00011 2.06424 A2 2.11994 0.00001 0.00000 0.00001 0.00001 2.11995 A3 1.56793 0.00000 0.00000 -0.00006 -0.00006 1.56786 A4 1.75531 0.00000 0.00000 -0.00017 -0.00017 1.75515 A5 2.07598 -0.00001 0.00000 -0.00019 -0.00019 2.07580 A6 2.11410 -0.00001 0.00000 -0.00059 -0.00059 2.11351 A7 1.73957 -0.00002 0.00000 -0.00076 -0.00076 1.73881 A8 2.06419 0.00000 0.00000 0.00009 0.00009 2.06428 A9 2.12020 0.00000 0.00000 -0.00006 -0.00006 2.12014 A10 1.56705 0.00001 0.00000 0.00013 0.00013 1.56717 A11 1.75050 0.00002 0.00000 0.00036 0.00036 1.75086 A12 2.07556 -0.00001 0.00000 -0.00009 -0.00009 2.07547 A13 2.11270 -0.00001 0.00000 -0.00045 -0.00045 2.11225 A14 1.73784 -0.00002 0.00000 -0.00060 -0.00060 1.73724 A15 2.09379 0.00000 0.00000 -0.00011 -0.00011 2.09368 A16 2.10897 -0.00001 0.00000 -0.00012 -0.00012 2.10885 A17 2.21790 0.00000 0.00000 -0.00019 -0.00019 2.21771 A18 2.00057 0.00001 0.00000 0.00010 0.00010 2.00067 A19 1.53138 -0.00003 0.00000 0.00017 0.00017 1.53155 A20 1.58326 -0.00001 0.00000 0.00039 0.00039 1.58365 A21 1.93270 0.00001 0.00000 0.00036 0.00036 1.93306 A22 1.23507 0.00000 0.00000 0.00014 0.00014 1.23521 A23 0.74725 0.00000 0.00000 0.00018 0.00018 0.74743 A24 1.42295 0.00000 0.00000 -0.00022 -0.00022 1.42274 A25 2.09382 0.00001 0.00000 0.00000 0.00000 2.09382 A26 2.10845 0.00000 0.00000 0.00018 0.00018 2.10864 A27 2.21910 -0.00002 0.00000 -0.00049 -0.00049 2.21861 A28 2.00104 0.00000 0.00000 -0.00007 -0.00007 2.00097 A29 1.58696 -0.00001 0.00000 -0.00022 -0.00022 1.58674 A30 1.52542 -0.00001 0.00000 0.00028 0.00028 1.52569 A31 1.22950 0.00002 0.00000 0.00054 0.00054 1.23005 A32 1.93071 0.00002 0.00000 0.00050 0.00050 1.93121 A33 0.74743 0.00000 0.00000 0.00013 0.00013 0.74755 A34 0.98813 -0.00001 0.00000 0.00007 0.00007 0.98820 A35 0.79054 0.00000 0.00000 0.00015 0.00015 0.79069 A36 0.82505 0.00000 0.00000 0.00022 0.00022 0.82527 A37 2.07865 0.00000 0.00000 0.00060 0.00060 2.07925 A38 1.57239 0.00000 0.00000 0.00013 0.00013 1.57251 A39 1.05392 0.00000 0.00000 -0.00007 -0.00007 1.05385 A40 1.43743 0.00000 0.00000 -0.00006 -0.00006 1.43737 A41 0.78377 0.00000 0.00000 -0.00007 -0.00007 0.78369 A42 1.70801 0.00001 0.00000 0.00076 0.00076 1.70877 A43 2.40185 -0.00003 0.00000 -0.00105 -0.00105 2.40081 A44 1.90540 0.00000 0.00000 -0.00001 -0.00001 1.90539 A45 0.72193 0.00000 0.00000 0.00000 0.00000 0.72194 A46 1.40772 0.00000 0.00000 0.00003 0.00003 1.40775 A47 1.35977 -0.00001 0.00000 -0.00022 -0.00021 1.35956 A48 2.30542 0.00000 0.00000 0.00004 0.00004 2.30546 A49 1.30581 0.00001 0.00000 0.00058 0.00058 1.30639 A50 2.05321 -0.00002 0.00000 -0.00043 -0.00043 2.05277 A51 1.72355 0.00000 0.00000 -0.00023 -0.00023 1.72331 A52 2.00980 0.00001 0.00000 0.00020 0.00020 2.01000 A53 2.08958 0.00000 0.00000 0.00003 0.00003 2.08960 A54 2.09412 -0.00001 0.00000 -0.00012 -0.00012 2.09400 A55 0.79057 0.00000 0.00000 0.00014 0.00014 0.79071 A56 0.82539 -0.00001 0.00000 0.00018 0.00018 0.82557 A57 1.57580 -0.00001 0.00000 -0.00019 -0.00019 1.57562 A58 2.07652 0.00001 0.00000 0.00095 0.00095 2.07748 A59 1.90433 0.00000 0.00000 0.00005 0.00005 1.90438 A60 0.72118 0.00000 0.00000 0.00011 0.00011 0.72129 A61 2.30442 0.00000 0.00000 0.00004 0.00004 2.30446 A62 1.36708 -0.00003 0.00000 -0.00072 -0.00072 1.36636 A63 1.40014 0.00001 0.00000 0.00079 0.00079 1.40093 A64 2.05735 -0.00002 0.00000 -0.00066 -0.00066 2.05669 A65 1.30715 0.00001 0.00000 0.00071 0.00071 1.30785 A66 2.09369 0.00002 0.00000 -0.00006 -0.00006 2.09363 A67 2.09037 0.00000 0.00000 -0.00007 -0.00007 2.09030 A68 2.01016 -0.00001 0.00000 0.00010 0.00010 2.01026 D1 -0.00081 0.00000 0.00000 -0.00002 -0.00002 -0.00083 D2 2.90834 -0.00001 0.00000 -0.00032 -0.00032 2.90802 D3 2.19314 -0.00001 0.00000 -0.00045 -0.00045 2.19270 D4 1.86376 -0.00001 0.00000 -0.00048 -0.00048 1.86328 D5 -2.91051 0.00001 0.00000 0.00032 0.00032 -2.91019 D6 -0.00135 0.00000 0.00000 0.00001 0.00001 -0.00134 D7 -0.71655 0.00000 0.00000 -0.00011 -0.00011 -0.71666 D8 -1.04593 0.00000 0.00000 -0.00014 -0.00014 -1.04607 D9 -2.19700 0.00001 0.00000 0.00069 0.00069 -2.19631 D10 0.71216 0.00001 0.00000 0.00038 0.00038 0.71254 D11 -0.00304 0.00000 0.00000 0.00026 0.00026 -0.00278 D12 -0.33242 0.00001 0.00000 0.00023 0.00023 -0.33219 D13 -1.87040 0.00002 0.00000 0.00095 0.00095 -1.86945 D14 1.03875 0.00001 0.00000 0.00065 0.00065 1.03941 D15 0.32355 0.00001 0.00000 0.00053 0.00053 0.32408 D16 -0.00582 0.00001 0.00000 0.00050 0.00050 -0.00533 D17 3.00076 -0.00002 0.00000 -0.00005 -0.00005 3.00070 D18 -0.58182 -0.00001 0.00000 0.00021 0.00021 -0.58161 D19 0.95177 0.00000 0.00000 0.00081 0.00081 0.95259 D20 0.09260 -0.00001 0.00000 0.00025 0.00025 0.09284 D21 2.79321 0.00000 0.00000 0.00051 0.00051 2.79372 D22 -1.95639 0.00001 0.00000 0.00112 0.00112 -1.95528 D23 -0.77848 0.00000 0.00000 -0.00025 -0.00025 -0.77872 D24 -2.79176 -0.00001 0.00000 0.00014 0.00014 -2.79162 D25 -1.77169 -0.00001 0.00000 -0.00006 -0.00006 -1.77175 D26 -2.16902 -0.00001 0.00000 -0.00089 -0.00089 -2.16991 D27 0.00625 -0.00001 0.00000 -0.00054 -0.00054 0.00571 D28 -2.93343 0.00000 0.00000 -0.00010 -0.00010 -2.93353 D29 1.33647 -0.00001 0.00000 0.00029 0.00029 1.33676 D30 2.35654 -0.00001 0.00000 0.00009 0.00009 2.35662 D31 1.95922 -0.00001 0.00000 -0.00075 -0.00075 1.95847 D32 -2.14871 -0.00001 0.00000 -0.00040 -0.00040 -2.14910 D33 -3.00100 0.00001 0.00000 -0.00056 -0.00056 -3.00155 D34 0.58166 -0.00001 0.00000 -0.00025 -0.00025 0.58141 D35 -0.95930 0.00000 0.00000 -0.00025 -0.00025 -0.95954 D36 -0.09331 0.00001 0.00000 -0.00084 -0.00084 -0.09415 D37 -2.79384 -0.00001 0.00000 -0.00053 -0.00053 -2.79437 D38 1.94839 -0.00001 0.00000 -0.00053 -0.00053 1.94786 D39 2.79127 0.00000 0.00000 -0.00027 -0.00027 2.79100 D40 1.77254 0.00000 0.00000 -0.00025 -0.00025 1.77229 D41 0.00625 -0.00001 0.00000 -0.00054 -0.00054 0.00571 D42 2.18396 -0.00001 0.00000 -0.00038 -0.00038 2.18358 D43 -1.33807 0.00001 0.00000 -0.00024 -0.00024 -1.33832 D44 -2.35680 0.00001 0.00000 -0.00023 -0.00023 -2.35703 D45 2.16010 0.00000 0.00000 -0.00052 -0.00052 2.15958 D46 -1.94538 -0.00001 0.00000 -0.00036 -0.00036 -1.94574 D47 -1.32755 0.00000 0.00000 0.00020 0.00020 -1.32735 D48 2.23303 -0.00002 0.00000 0.00054 0.00054 2.23357 D49 0.53471 0.00001 0.00000 0.00011 0.00011 0.53482 D50 0.80816 0.00000 0.00000 0.00005 0.00005 0.80821 D51 -1.94209 0.00001 0.00000 0.00001 0.00001 -1.94208 D52 1.08411 0.00001 0.00000 0.00025 0.00025 1.08437 D53 1.66158 0.00001 0.00000 0.00052 0.00052 1.66210 D54 1.78912 0.00001 0.00000 0.00054 0.00054 1.78966 D55 2.14290 0.00001 0.00000 0.00052 0.00052 2.14342 D56 -3.10821 0.00000 0.00000 0.00044 0.00044 -3.10777 D57 0.69691 0.00000 0.00000 0.00022 0.00022 0.69713 D58 1.93129 0.00001 0.00000 0.00082 0.00082 1.93211 D59 -0.00309 0.00000 0.00000 0.00027 0.00027 -0.00282 D60 -0.38103 0.00000 0.00000 0.00026 0.00026 -0.38077 D61 -0.34366 0.00001 0.00000 0.00046 0.00046 -0.34320 D62 1.43383 -0.00001 0.00000 -0.00069 -0.00069 1.43314 D63 -2.16944 -0.00001 0.00000 -0.00074 -0.00074 -2.17017 D64 0.36988 0.00001 0.00000 0.00067 0.00067 0.37055 D65 -0.00807 0.00001 0.00000 0.00067 0.00067 -0.00740 D66 0.02930 0.00001 0.00000 0.00087 0.00087 0.03017 D67 1.80679 -0.00001 0.00000 -0.00028 -0.00028 1.80651 D68 -1.79647 0.00000 0.00000 -0.00033 -0.00033 -1.79680 D69 0.32543 0.00001 0.00000 0.00098 0.00098 0.32641 D70 -0.05252 0.00001 0.00000 0.00097 0.00097 -0.05155 D71 -0.01515 0.00001 0.00000 0.00118 0.00118 -0.01397 D72 1.76234 -0.00001 0.00000 0.00002 0.00002 1.76236 D73 -1.84092 0.00000 0.00000 -0.00002 -0.00002 -1.84095 D74 0.81136 0.00000 0.00000 0.00055 0.00055 0.81191 D75 0.43342 0.00000 0.00000 0.00055 0.00055 0.43396 D76 0.47078 0.00001 0.00000 0.00075 0.00075 0.47153 D77 2.24828 -0.00002 0.00000 -0.00041 -0.00041 2.24787 D78 -1.35499 -0.00001 0.00000 -0.00045 -0.00045 -1.35544 D79 2.16318 0.00001 0.00000 0.00109 0.00109 2.16427 D80 1.78523 0.00001 0.00000 0.00109 0.00109 1.78632 D81 1.82260 0.00002 0.00000 0.00129 0.00129 1.82389 D82 -2.68309 -0.00001 0.00000 0.00013 0.00013 -2.68296 D83 -0.00317 0.00000 0.00000 0.00009 0.00009 -0.00309 D84 -1.44193 0.00003 0.00000 0.00141 0.00141 -1.44052 D85 -1.81988 0.00003 0.00000 0.00140 0.00140 -1.81847 D86 -1.78251 0.00003 0.00000 0.00161 0.00161 -1.78090 D87 -0.00502 0.00001 0.00000 0.00045 0.00045 -0.00457 D88 2.67490 0.00002 0.00000 0.00040 0.00040 2.67531 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002877 0.001800 NO RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-4.208408D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.320613 -0.643418 -0.300547 2 6 0 1.265417 0.749887 -0.293887 3 1 0 1.872509 -1.127140 -1.085334 4 1 0 1.777663 1.283286 -1.073355 5 6 0 0.374872 1.426733 0.497212 6 1 0 0.262597 2.489819 0.390393 7 1 0 0.088292 1.041660 1.454418 8 6 0 0.487674 -1.395840 0.484941 9 1 0 0.458841 -2.463321 0.367736 10 1 0 0.173499 -1.043491 1.446026 11 6 0 -1.501476 -0.747296 -0.223576 12 1 0 -1.983063 -1.297936 0.562483 13 1 0 -1.382915 -1.279028 -1.145399 14 6 0 -1.554487 0.627607 -0.224899 15 1 0 -1.472906 1.164950 -1.147511 16 1 0 -2.079324 1.141578 0.558237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394414 0.000000 3 H 1.074461 2.125601 0.000000 4 H 2.125634 1.074468 2.412322 0.000000 5 C 2.411716 1.370047 3.357028 2.110706 0.000000 6 H 3.378458 2.121615 4.225161 2.427695 1.074323 7 H 2.727271 2.127751 3.786485 3.049917 1.070818 8 C 1.370006 2.411555 2.110860 3.357093 2.824853 9 H 2.121627 3.378316 2.428014 4.225294 3.893114 10 H 2.127544 2.726863 3.049822 3.786095 2.653828 11 C 2.825049 3.146775 3.502954 3.949448 2.960847 12 H 3.476707 3.934408 4.196416 4.845795 3.603878 13 H 2.902902 3.443142 3.259519 4.069385 3.620653 14 C 3.144428 2.823396 3.945097 3.500431 2.209631 15 H 3.433845 2.898166 4.055780 3.253568 2.487554 16 H 3.934882 3.473734 4.844109 4.190289 2.471460 6 7 8 9 10 6 H 0.000000 7 H 1.805463 0.000000 8 C 3.893321 2.653451 0.000000 9 H 4.957079 3.688236 1.074283 0.000000 10 H 3.688710 2.086908 1.070766 1.805561 0.000000 11 C 3.737356 2.922908 2.208919 2.671560 2.383451 12 H 4.406778 3.249580 2.473892 2.712737 2.344387 13 H 4.389827 3.782736 2.484101 2.661614 3.032059 14 C 2.673614 2.385428 2.961188 3.736113 2.927540 15 H 2.670656 3.036869 3.614750 4.380864 3.783423 16 H 2.707493 2.347698 3.610173 4.412921 3.261580 11 12 13 14 15 11 C 0.000000 12 H 1.073787 0.000000 13 H 1.070773 1.810358 0.000000 14 C 1.375925 2.123997 2.124150 0.000000 15 H 2.123948 3.041405 2.445635 1.070797 0.000000 16 H 2.124379 2.441416 3.040838 1.073742 1.810487 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 1.292323 -0.699417 -0.291483 2 6 0 1.295445 0.694992 -0.289628 3 1 0 1.827043 -1.208510 -1.072102 4 1 0 1.833086 1.203802 -1.068434 5 6 0 0.430429 1.411225 0.495092 6 1 0 0.363221 2.477702 0.384281 7 1 0 0.123658 1.041787 1.452201 8 6 0 0.425083 -1.413621 0.492560 9 1 0 0.352139 -2.479361 0.378706 10 1 0 0.121578 -1.045119 1.451013 11 6 0 -1.531960 -0.684897 -0.227347 12 1 0 -2.039720 -1.212191 0.558248 13 1 0 -1.431580 -1.224305 -1.146866 14 6 0 -1.527388 0.691008 -0.233405 15 1 0 -1.419219 1.221276 -1.157375 16 1 0 -2.033800 1.229186 0.545591 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4459524 3.6240352 2.3545232 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5571197747 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603206767 A.U. after 9 cycles Convg = 0.4938D-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 0.000049557 0.000056439 0.000018764 2 6 0.000008524 -0.000045319 -0.000042852 3 1 -0.000005939 -0.000021463 0.000009196 4 1 -0.000010894 0.000008340 -0.000001876 5 6 -0.000004942 -0.000013001 0.000025185 6 1 -0.000072042 -0.000028861 -0.000072566 7 1 0.000038187 0.000001580 -0.000017747 8 6 -0.000067190 0.000002418 0.000036223 9 1 -0.000028080 0.000001456 -0.000021898 10 1 0.000092599 -0.000015166 0.000045065 11 6 -0.000069039 -0.000015514 -0.000029787 12 1 -0.000036303 -0.000015103 -0.000045608 13 1 0.000074184 -0.000010383 -0.000015498 14 6 0.000040600 0.000049449 0.000111311 15 1 0.000019178 0.000050335 0.000019454 16 1 -0.000028402 -0.000005207 -0.000017367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111311 RMS 0.000040525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049132 RMS 0.000011174 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. 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 --- -0.02482 0.00515 0.00999 0.01807 0.02260 Eigenvalues --- 0.02670 0.02780 0.03153 0.03323 0.03932 Eigenvalues --- 0.04222 0.04778 0.05051 0.05171 0.05380 Eigenvalues --- 0.05774 0.05899 0.06417 0.07214 0.07390 Eigenvalues --- 0.08258 0.09243 0.09470 0.10379 0.11698 Eigenvalues --- 0.12035 0.13121 0.15731 0.26835 0.28377 Eigenvalues --- 0.29609 0.29760 0.30250 0.30584 0.30839 Eigenvalues --- 0.31793 0.36569 0.36657 0.36674 0.37216 Eigenvalues --- 0.39184 0.44012 Eigenvectors required to have negative eigenvalues: R20 R12 R23 R15 R21 1 0.34327 0.31025 0.25704 0.21865 0.17419 D18 R4 D88 D82 D34 1 0.17247 0.16669 0.16313 -0.16308 -0.15946 RFO step: Lambda0=4.465360131D-08 Lambda=-9.75836267D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056583 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63506 -0.00002 0.00000 0.00013 0.00013 2.63519 R2 2.03044 0.00000 0.00000 0.00001 0.00001 2.03045 R3 2.58894 0.00003 0.00000 -0.00010 -0.00010 2.58883 R4 5.33857 0.00001 0.00000 -0.00078 -0.00078 5.33779 R5 5.48569 -0.00001 0.00000 -0.00408 -0.00408 5.48161 R6 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R7 2.58901 0.00001 0.00000 -0.00008 -0.00008 2.58893 R8 5.33545 0.00001 0.00000 -0.00058 -0.00058 5.33487 R9 5.47674 0.00000 0.00000 -0.00268 -0.00268 5.47406 R10 2.03018 0.00001 0.00000 -0.00004 -0.00004 2.03013 R11 2.02355 -0.00002 0.00000 -0.00005 -0.00005 2.02350 R12 4.17560 -0.00001 0.00000 -0.00017 -0.00017 4.17543 R13 4.70080 -0.00002 0.00000 -0.00247 -0.00247 4.69833 R14 4.67038 0.00001 0.00000 0.00157 0.00157 4.67195 R15 5.05240 -0.00005 0.00000 -0.00065 -0.00065 5.05175 R16 5.52350 0.00001 0.00000 0.00018 0.00018 5.52368 R17 4.50781 0.00000 0.00000 -0.00029 -0.00029 4.50751 R18 2.03010 0.00000 0.00000 0.00000 0.00000 2.03010 R19 2.02346 0.00000 0.00000 0.00001 0.00001 2.02346 R20 4.17425 0.00000 0.00000 0.00119 0.00119 4.17545 R21 4.67498 0.00000 0.00000 0.00139 0.00139 4.67637 R22 4.69427 0.00000 0.00000 -0.00077 -0.00077 4.69350 R23 5.04852 -0.00001 0.00000 0.00072 0.00072 5.04924 R24 4.50407 0.00005 0.00000 0.00179 0.00179 4.50586 R25 2.02916 -0.00001 0.00000 -0.00002 -0.00002 2.02914 R26 2.02347 0.00002 0.00000 -0.00001 -0.00001 2.02346 R27 2.60012 0.00003 0.00000 -0.00009 -0.00009 2.60003 R28 2.02351 0.00001 0.00000 -0.00005 -0.00005 2.02347 R29 2.02908 -0.00001 0.00000 -0.00001 -0.00001 2.02907 A1 2.06424 0.00000 0.00000 0.00002 0.00002 2.06426 A2 2.11995 0.00000 0.00000 0.00015 0.00015 2.12011 A3 1.56786 0.00000 0.00000 -0.00022 -0.00022 1.56765 A4 1.75515 0.00000 0.00000 -0.00039 -0.00039 1.75476 A5 2.07580 0.00000 0.00000 -0.00024 -0.00024 2.07555 A6 2.11351 -0.00001 0.00000 -0.00077 -0.00077 2.11274 A7 1.73881 -0.00001 0.00000 -0.00097 -0.00097 1.73784 A8 2.06428 0.00000 0.00000 0.00002 0.00002 2.06430 A9 2.12014 0.00000 0.00000 -0.00005 -0.00005 2.12009 A10 1.56717 0.00001 0.00000 0.00018 0.00018 1.56735 A11 1.75086 0.00002 0.00000 0.00059 0.00059 1.75145 A12 2.07547 0.00000 0.00000 -0.00001 -0.00001 2.07546 A13 2.11225 -0.00001 0.00000 -0.00061 -0.00061 2.11164 A14 1.73724 -0.00001 0.00000 -0.00076 -0.00076 1.73648 A15 2.09368 0.00000 0.00000 0.00008 0.00008 2.09376 A16 2.10885 0.00000 0.00000 -0.00009 -0.00009 2.10876 A17 2.21771 0.00000 0.00000 -0.00037 -0.00037 2.21734 A18 2.00067 0.00001 0.00000 0.00024 0.00024 2.00091 A19 1.53155 -0.00003 0.00000 -0.00052 -0.00052 1.53104 A20 1.58365 -0.00002 0.00000 -0.00006 -0.00006 1.58359 A21 1.93306 0.00001 0.00000 0.00019 0.00019 1.93324 A22 1.23521 0.00001 0.00000 0.00000 0.00000 1.23522 A23 0.74743 0.00000 0.00000 0.00009 0.00008 0.74752 A24 1.42274 0.00000 0.00000 -0.00017 -0.00017 1.42257 A25 2.09382 0.00000 0.00000 0.00001 0.00001 2.09382 A26 2.10864 -0.00001 0.00000 0.00027 0.00027 2.10890 A27 2.21861 -0.00001 0.00000 -0.00093 -0.00093 2.21768 A28 2.00097 0.00001 0.00000 0.00007 0.00007 2.00104 A29 1.58674 -0.00001 0.00000 -0.00052 -0.00052 1.58621 A30 1.52569 -0.00001 0.00000 0.00012 0.00012 1.52581 A31 1.23005 0.00003 0.00000 0.00087 0.00087 1.23092 A32 1.93121 0.00003 0.00000 0.00061 0.00061 1.93182 A33 0.74755 0.00000 0.00000 -0.00001 -0.00001 0.74754 A34 0.98820 0.00000 0.00000 -0.00007 -0.00007 0.98813 A35 0.79069 0.00001 0.00000 0.00001 0.00001 0.79070 A36 0.82527 0.00000 0.00000 0.00006 0.00006 0.82533 A37 2.07925 0.00001 0.00000 0.00044 0.00044 2.07969 A38 1.57251 0.00000 0.00000 0.00030 0.00030 1.57281 A39 1.05385 0.00000 0.00000 -0.00024 -0.00024 1.05361 A40 1.43737 0.00000 0.00000 -0.00025 -0.00025 1.43712 A41 0.78369 0.00000 0.00000 -0.00011 -0.00011 0.78358 A42 1.70877 0.00001 0.00000 0.00115 0.00115 1.70992 A43 2.40081 -0.00002 0.00000 -0.00184 -0.00184 2.39896 A44 1.90539 0.00000 0.00000 -0.00001 -0.00001 1.90538 A45 0.72194 0.00000 0.00000 -0.00015 -0.00015 0.72179 A46 1.40775 0.00000 0.00000 -0.00018 -0.00018 1.40757 A47 1.35956 -0.00001 0.00000 -0.00057 -0.00057 1.35898 A48 2.30546 0.00000 0.00000 -0.00002 -0.00002 2.30544 A49 1.30639 0.00001 0.00000 0.00071 0.00071 1.30709 A50 2.05277 -0.00001 0.00000 -0.00104 -0.00104 2.05173 A51 1.72331 0.00000 0.00000 -0.00029 -0.00029 1.72302 A52 2.01000 0.00000 0.00000 0.00018 0.00018 2.01018 A53 2.08960 0.00000 0.00000 0.00020 0.00020 2.08981 A54 2.09400 0.00000 0.00000 0.00001 0.00001 2.09400 A55 0.79071 0.00001 0.00000 0.00009 0.00009 0.79081 A56 0.82557 0.00000 0.00000 0.00004 0.00004 0.82561 A57 1.57562 -0.00001 0.00000 -0.00025 -0.00025 1.57536 A58 2.07748 0.00001 0.00000 0.00100 0.00100 2.07848 A59 1.90438 0.00000 0.00000 0.00002 0.00002 1.90440 A60 0.72129 0.00001 0.00000 0.00013 0.00013 0.72141 A61 2.30446 0.00000 0.00000 0.00007 0.00007 2.30453 A62 1.36636 -0.00002 0.00000 -0.00134 -0.00134 1.36503 A63 1.40093 0.00001 0.00000 0.00097 0.00097 1.40190 A64 2.05669 -0.00001 0.00000 -0.00126 -0.00126 2.05543 A65 1.30785 0.00001 0.00000 0.00084 0.00084 1.30870 A66 2.09363 0.00002 0.00000 0.00002 0.00002 2.09365 A67 2.09030 0.00000 0.00000 0.00006 0.00006 2.09036 A68 2.01026 -0.00001 0.00000 0.00005 0.00005 2.01031 D1 -0.00083 0.00000 0.00000 0.00003 0.00003 -0.00081 D2 2.90802 -0.00001 0.00000 -0.00020 -0.00020 2.90782 D3 2.19270 0.00000 0.00000 -0.00057 -0.00058 2.19212 D4 1.86328 0.00000 0.00000 -0.00051 -0.00051 1.86277 D5 -2.91019 0.00001 0.00000 0.00038 0.00038 -2.90981 D6 -0.00134 0.00000 0.00000 0.00016 0.00016 -0.00118 D7 -0.71666 0.00000 0.00000 -0.00022 -0.00022 -0.71688 D8 -1.04607 0.00001 0.00000 -0.00015 -0.00015 -1.04623 D9 -2.19631 0.00000 0.00000 0.00108 0.00108 -2.19523 D10 0.71254 0.00000 0.00000 0.00085 0.00085 0.71339 D11 -0.00278 0.00000 0.00000 0.00048 0.00048 -0.00231 D12 -0.33219 0.00000 0.00000 0.00054 0.00054 -0.33165 D13 -1.86945 0.00001 0.00000 0.00142 0.00142 -1.86803 D14 1.03941 0.00001 0.00000 0.00119 0.00119 1.04059 D15 0.32408 0.00001 0.00000 0.00081 0.00081 0.32490 D16 -0.00533 0.00001 0.00000 0.00088 0.00088 -0.00445 D17 3.00070 -0.00002 0.00000 -0.00061 -0.00061 3.00009 D18 -0.58161 -0.00003 0.00000 0.00032 0.00032 -0.58128 D19 0.95259 0.00000 0.00000 0.00119 0.00119 0.95378 D20 0.09284 -0.00001 0.00000 -0.00029 -0.00029 0.09255 D21 2.79372 -0.00002 0.00000 0.00065 0.00065 2.79437 D22 -1.95528 0.00001 0.00000 0.00152 0.00152 -1.95376 D23 -0.77872 0.00000 0.00000 -0.00040 -0.00040 -0.77912 D24 -2.79162 -0.00001 0.00000 -0.00002 -0.00002 -2.79164 D25 -1.77175 -0.00001 0.00000 -0.00028 -0.00028 -1.77203 D26 -2.16991 -0.00001 0.00000 -0.00160 -0.00160 -2.17150 D27 0.00571 -0.00001 0.00000 -0.00098 -0.00098 0.00473 D28 -2.93353 0.00000 0.00000 0.00003 0.00003 -2.93350 D29 1.33676 -0.00001 0.00000 0.00041 0.00041 1.33717 D30 2.35662 -0.00001 0.00000 0.00015 0.00015 2.35678 D31 1.95847 -0.00001 0.00000 -0.00117 -0.00117 1.95730 D32 -2.14910 -0.00001 0.00000 -0.00055 -0.00055 -2.14965 D33 -3.00155 0.00002 0.00000 -0.00009 -0.00009 -3.00164 D34 0.58141 0.00000 0.00000 -0.00075 -0.00075 0.58067 D35 -0.95954 0.00000 0.00000 -0.00047 -0.00047 -0.96001 D36 -0.09415 0.00002 0.00000 -0.00031 -0.00031 -0.09446 D37 -2.79437 0.00000 0.00000 -0.00097 -0.00097 -2.79535 D38 1.94786 -0.00001 0.00000 -0.00070 -0.00070 1.94716 D39 2.79100 0.00000 0.00000 -0.00030 -0.00030 2.79070 D40 1.77229 0.00000 0.00000 -0.00042 -0.00042 1.77187 D41 0.00571 -0.00001 0.00000 -0.00098 -0.00098 0.00473 D42 2.18358 -0.00001 0.00000 -0.00069 -0.00069 2.18290 D43 -1.33832 0.00001 0.00000 -0.00039 -0.00039 -1.33871 D44 -2.35703 0.00000 0.00000 -0.00051 -0.00051 -2.35754 D45 2.15958 0.00000 0.00000 -0.00107 -0.00107 2.15851 D46 -1.94574 0.00000 0.00000 -0.00078 -0.00078 -1.94651 D47 -1.32735 0.00000 0.00000 0.00033 0.00033 -1.32702 D48 2.23357 -0.00002 0.00000 -0.00026 -0.00026 2.23330 D49 0.53482 0.00001 0.00000 0.00015 0.00015 0.53497 D50 0.80821 0.00000 0.00000 -0.00009 -0.00009 0.80812 D51 -1.94208 0.00001 0.00000 0.00020 0.00020 -1.94188 D52 1.08437 0.00000 0.00000 0.00038 0.00038 1.08474 D53 1.66210 0.00001 0.00000 0.00065 0.00065 1.66275 D54 1.78966 0.00001 0.00000 0.00056 0.00056 1.79023 D55 2.14342 0.00000 0.00000 0.00054 0.00054 2.14396 D56 -3.10777 0.00001 0.00000 0.00015 0.00015 -3.10762 D57 0.69713 0.00000 0.00000 0.00052 0.00052 0.69764 D58 1.93211 0.00001 0.00000 0.00112 0.00112 1.93323 D59 -0.00282 0.00000 0.00000 0.00048 0.00048 -0.00234 D60 -0.38077 0.00000 0.00000 0.00065 0.00065 -0.38012 D61 -0.34320 0.00001 0.00000 0.00107 0.00107 -0.34213 D62 1.43314 0.00000 0.00000 -0.00093 -0.00093 1.43221 D63 -2.17017 -0.00001 0.00000 -0.00058 -0.00058 -2.17075 D64 0.37055 0.00001 0.00000 0.00099 0.00099 0.37155 D65 -0.00740 0.00001 0.00000 0.00116 0.00116 -0.00624 D66 0.03017 0.00001 0.00000 0.00158 0.00158 0.03176 D67 1.80651 0.00000 0.00000 -0.00041 -0.00041 1.80609 D68 -1.79680 0.00000 0.00000 -0.00007 -0.00007 -1.79687 D69 0.32641 0.00000 0.00000 0.00139 0.00139 0.32779 D70 -0.05155 0.00001 0.00000 0.00156 0.00156 -0.04999 D71 -0.01397 0.00001 0.00000 0.00198 0.00198 -0.01200 D72 1.76236 0.00000 0.00000 -0.00002 -0.00002 1.76234 D73 -1.84095 0.00000 0.00000 0.00032 0.00032 -1.84062 D74 0.81191 0.00000 0.00000 0.00065 0.00065 0.81256 D75 0.43396 0.00000 0.00000 0.00082 0.00082 0.43478 D76 0.47153 0.00001 0.00000 0.00124 0.00124 0.47277 D77 2.24787 -0.00001 0.00000 -0.00076 -0.00076 2.24711 D78 -1.35544 -0.00001 0.00000 -0.00041 -0.00041 -1.35586 D79 2.16427 0.00001 0.00000 0.00131 0.00131 2.16557 D80 1.78632 0.00001 0.00000 0.00148 0.00148 1.78779 D81 1.82389 0.00002 0.00000 0.00190 0.00190 1.82578 D82 -2.68296 0.00001 0.00000 -0.00010 -0.00010 -2.68306 D83 -0.00309 0.00000 0.00000 0.00024 0.00024 -0.00284 D84 -1.44052 0.00002 0.00000 0.00229 0.00229 -1.43824 D85 -1.81847 0.00002 0.00000 0.00246 0.00246 -1.81602 D86 -1.78090 0.00002 0.00000 0.00288 0.00288 -1.77803 D87 -0.00457 0.00001 0.00000 0.00088 0.00088 -0.00369 D88 2.67531 0.00001 0.00000 0.00123 0.00123 2.67653 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003802 0.001800 NO RMS Displacement 0.000566 0.001200 YES Predicted change in Energy=-4.655911D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.320354 -0.643593 -0.300392 2 6 0 1.265035 0.749781 -0.294256 3 1 0 1.871623 -1.127612 -1.085445 4 1 0 1.776542 1.282922 -1.074387 5 6 0 0.374946 1.426783 0.497149 6 1 0 0.262465 2.489804 0.390132 7 1 0 0.088584 1.041617 1.454351 8 6 0 0.487990 -1.395923 0.485700 9 1 0 0.458893 -2.463389 0.368440 10 1 0 0.173831 -1.043464 1.446755 11 6 0 -1.501352 -0.747058 -0.223952 12 1 0 -1.983564 -1.298452 0.561181 13 1 0 -1.380903 -1.278150 -1.145893 14 6 0 -1.554556 0.627789 -0.224447 15 1 0 -1.472054 1.165747 -1.146591 16 1 0 -2.080030 1.141246 0.558593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394485 0.000000 3 H 1.074467 2.125683 0.000000 4 H 2.125709 1.074469 2.412434 0.000000 5 C 2.411705 1.370005 3.357019 2.110662 0.000000 6 H 3.378480 2.121606 4.225211 2.427717 1.074299 7 H 2.726960 2.127635 3.786204 3.049909 1.070789 8 C 1.369952 2.411674 2.110669 3.357149 2.824991 9 H 2.121582 3.378386 2.427733 4.225257 3.893205 10 H 2.127659 2.727191 3.049854 3.786412 2.654113 11 C 2.824636 3.146166 3.501992 3.948246 2.960754 12 H 3.476640 3.934517 4.195596 4.845305 3.604660 13 H 2.900745 3.440752 3.256569 4.066161 3.619289 14 C 3.144405 2.823091 3.944800 3.499687 2.209540 15 H 3.433264 2.896749 4.055047 3.251510 2.486248 16 H 3.935240 3.474198 4.844185 4.190446 2.472288 6 7 8 9 10 6 H 0.000000 7 H 1.805558 0.000000 8 C 3.893439 2.653189 0.000000 9 H 4.957134 3.688008 1.074282 0.000000 10 H 3.688942 2.086837 1.070770 1.805605 0.000000 11 C 3.737035 2.923005 2.209550 2.671943 2.384399 12 H 4.407356 3.250765 2.474627 2.712900 2.345979 13 H 4.388338 3.781796 2.483692 2.661362 3.032177 14 C 2.673270 2.385272 2.961708 3.736425 2.928024 15 H 2.668932 3.035769 3.615010 4.381153 3.783516 16 H 2.708186 2.348445 3.610715 4.413126 3.262159 11 12 13 14 15 11 C 0.000000 12 H 1.073777 0.000000 13 H 1.070767 1.810446 0.000000 14 C 1.375877 2.124068 2.124105 0.000000 15 H 2.123899 3.041448 2.445597 1.070773 0.000000 16 H 2.124368 2.441606 3.040975 1.073737 1.810493 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 1.292952 -0.697920 -0.291519 2 6 0 1.294211 0.696563 -0.289932 3 1 0 1.827671 -1.206471 -1.072501 4 1 0 1.830467 1.205959 -1.069310 5 6 0 0.428760 1.411706 0.495229 6 1 0 0.360008 2.478060 0.384416 7 1 0 0.122666 1.041605 1.452267 8 6 0 0.427184 -1.413284 0.492999 9 1 0 0.355312 -2.479068 0.378893 10 1 0 0.123240 -1.045232 1.451490 11 6 0 -1.530945 -0.686554 -0.227909 12 1 0 -2.038694 -1.215360 0.556663 13 1 0 -1.427978 -1.225104 -1.147639 14 6 0 -1.528295 0.689311 -0.232885 15 1 0 -1.419848 1.220464 -1.156287 16 1 0 -2.036036 1.226222 0.546113 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4452518 3.6244914 2.3547805 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5596235194 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603207438 A.U. after 10 cycles Convg = 0.3498D-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 0.000030487 0.000001174 0.000029224 2 6 -0.000004820 -0.000002196 0.000001689 3 1 0.000007219 -0.000005044 0.000007744 4 1 0.000005932 0.000003737 0.000008411 5 6 0.000095037 -0.000036420 0.000021084 6 1 -0.000073332 -0.000017104 -0.000064140 7 1 0.000033573 0.000022294 0.000006245 8 6 -0.000010226 0.000019388 0.000018575 9 1 -0.000014026 0.000000644 -0.000011181 10 1 0.000068761 -0.000003470 0.000027074 11 6 -0.000105513 0.000053641 -0.000055669 12 1 -0.000017453 -0.000018104 -0.000031384 13 1 0.000024740 -0.000011787 -0.000009824 14 6 -0.000016754 -0.000056575 0.000044053 15 1 -0.000021158 0.000046468 0.000004090 16 1 -0.000002467 0.000003356 0.000004007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105513 RMS 0.000034940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035986 RMS 0.000009207 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02444 0.00418 0.00932 0.01831 0.02171 Eigenvalues --- 0.02651 0.02790 0.03150 0.03279 0.03886 Eigenvalues --- 0.04207 0.04660 0.04819 0.05148 0.05348 Eigenvalues --- 0.05762 0.05874 0.06413 0.07216 0.07388 Eigenvalues --- 0.08223 0.09242 0.09466 0.10350 0.11668 Eigenvalues --- 0.12022 0.13123 0.15729 0.26839 0.28362 Eigenvalues --- 0.29604 0.29762 0.30234 0.30585 0.30838 Eigenvalues --- 0.31782 0.36559 0.36656 0.36674 0.37173 Eigenvalues --- 0.39154 0.44010 Eigenvectors required to have negative eigenvalues: R20 R12 R23 R15 D18 1 0.33977 0.31109 0.25724 0.22540 0.17799 R21 D88 D34 D82 R14 1 0.17770 0.16713 -0.16326 -0.16107 0.15658 RFO step: Lambda0=1.852746295D-08 Lambda=-5.47571365D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041564 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63519 -0.00001 0.00000 -0.00012 -0.00012 2.63508 R2 2.03045 0.00000 0.00000 0.00001 0.00001 2.03046 R3 2.58883 -0.00001 0.00000 0.00005 0.00005 2.58888 R4 5.33779 0.00002 0.00000 -0.00047 -0.00047 5.33731 R5 5.48161 0.00001 0.00000 -0.00224 -0.00224 5.47937 R6 2.03045 0.00000 0.00000 -0.00001 -0.00001 2.03044 R7 2.58893 -0.00002 0.00000 0.00003 0.00003 2.58896 R8 5.33487 0.00001 0.00000 -0.00036 -0.00036 5.33451 R9 5.47406 0.00001 0.00000 -0.00091 -0.00091 5.47315 R10 2.03013 0.00001 0.00000 -0.00002 -0.00002 2.03011 R11 2.02350 -0.00001 0.00000 -0.00003 -0.00003 2.02347 R12 4.17543 0.00001 0.00000 -0.00072 -0.00072 4.17470 R13 4.69833 0.00000 0.00000 -0.00170 -0.00170 4.69663 R14 4.67195 0.00001 0.00000 0.00078 0.00078 4.67273 R15 5.05175 -0.00003 0.00000 -0.00178 -0.00178 5.04997 R16 5.52368 0.00001 0.00000 0.00063 0.00063 5.52430 R17 4.50751 0.00001 0.00000 -0.00008 -0.00008 4.50743 R18 2.03010 0.00000 0.00000 0.00001 0.00001 2.03011 R19 2.02346 -0.00001 0.00000 0.00002 0.00002 2.02348 R20 4.17545 0.00001 0.00000 0.00026 0.00026 4.17571 R21 4.67637 0.00001 0.00000 0.00065 0.00065 4.67702 R22 4.69350 0.00001 0.00000 -0.00055 -0.00055 4.69295 R23 5.04924 0.00000 0.00000 -0.00015 -0.00015 5.04909 R24 4.50586 0.00004 0.00000 0.00168 0.00168 4.50754 R25 2.02914 -0.00001 0.00000 -0.00002 -0.00002 2.02913 R26 2.02346 0.00001 0.00000 0.00000 0.00000 2.02346 R27 2.60003 -0.00003 0.00000 0.00001 0.00001 2.60004 R28 2.02347 0.00001 0.00000 -0.00001 -0.00001 2.02346 R29 2.02907 0.00000 0.00000 0.00001 0.00001 2.02908 A1 2.06426 0.00000 0.00000 0.00002 0.00002 2.06428 A2 2.12011 0.00000 0.00000 0.00005 0.00005 2.12016 A3 1.56765 0.00000 0.00000 -0.00012 -0.00012 1.56753 A4 1.75476 0.00000 0.00000 -0.00031 -0.00031 1.75444 A5 2.07555 0.00000 0.00000 -0.00014 -0.00014 2.07542 A6 2.11274 0.00000 0.00000 -0.00041 -0.00041 2.11233 A7 1.73784 0.00000 0.00000 -0.00051 -0.00051 1.73733 A8 2.06430 0.00000 0.00000 0.00002 0.00002 2.06433 A9 2.12009 0.00000 0.00000 -0.00011 -0.00011 2.11998 A10 1.56735 0.00000 0.00000 0.00015 0.00015 1.56750 A11 1.75145 0.00001 0.00000 0.00047 0.00047 1.75192 A12 2.07546 0.00000 0.00000 0.00003 0.00003 2.07550 A13 2.11164 0.00000 0.00000 -0.00030 -0.00030 2.11134 A14 1.73648 0.00000 0.00000 -0.00037 -0.00037 1.73611 A15 2.09376 0.00000 0.00000 0.00007 0.00007 2.09383 A16 2.10876 0.00000 0.00000 -0.00009 -0.00009 2.10867 A17 2.21734 0.00000 0.00000 0.00002 0.00002 2.21736 A18 2.00091 0.00000 0.00000 0.00012 0.00012 2.00103 A19 1.53104 -0.00003 0.00000 -0.00097 -0.00097 1.53007 A20 1.58359 -0.00002 0.00000 -0.00037 -0.00037 1.58322 A21 1.93324 0.00001 0.00000 0.00043 0.00043 1.93368 A22 1.23522 0.00000 0.00000 0.00019 0.00019 1.23541 A23 0.74752 0.00000 0.00000 0.00006 0.00006 0.74757 A24 1.42257 -0.00001 0.00000 -0.00055 -0.00055 1.42202 A25 2.09382 0.00000 0.00000 -0.00014 -0.00014 2.09368 A26 2.10890 -0.00001 0.00000 0.00008 0.00008 2.10898 A27 2.21768 0.00000 0.00000 -0.00036 -0.00036 2.21732 A28 2.00104 0.00001 0.00000 0.00003 0.00003 2.00108 A29 1.58621 -0.00001 0.00000 -0.00044 -0.00044 1.58578 A30 1.52581 -0.00001 0.00000 -0.00004 -0.00004 1.52578 A31 1.23092 0.00002 0.00000 0.00107 0.00107 1.23199 A32 1.93182 0.00002 0.00000 0.00092 0.00092 1.93274 A33 0.74754 0.00000 0.00000 0.00000 0.00000 0.74754 A34 0.98813 -0.00001 0.00000 -0.00010 -0.00010 0.98804 A35 0.79070 0.00000 0.00000 0.00003 0.00003 0.79073 A36 0.82533 -0.00001 0.00000 0.00001 0.00001 0.82534 A37 2.07969 0.00000 0.00000 0.00041 0.00041 2.08010 A38 1.57281 0.00000 0.00000 0.00017 0.00017 1.57299 A39 1.05361 -0.00001 0.00000 -0.00018 -0.00018 1.05343 A40 1.43712 -0.00001 0.00000 -0.00011 -0.00011 1.43701 A41 0.78358 -0.00001 0.00000 -0.00005 -0.00005 0.78353 A42 1.70992 0.00001 0.00000 0.00095 0.00095 1.71087 A43 2.39896 -0.00001 0.00000 -0.00112 -0.00112 2.39784 A44 1.90538 0.00000 0.00000 -0.00008 -0.00008 1.90529 A45 0.72179 0.00000 0.00000 -0.00005 -0.00005 0.72174 A46 1.40757 0.00000 0.00000 -0.00004 -0.00004 1.40754 A47 1.35898 0.00000 0.00000 -0.00022 -0.00022 1.35876 A48 2.30544 0.00000 0.00000 -0.00002 -0.00002 2.30541 A49 1.30709 0.00001 0.00000 0.00062 0.00062 1.30772 A50 2.05173 -0.00001 0.00000 -0.00048 -0.00048 2.05125 A51 1.72302 -0.00001 0.00000 -0.00029 -0.00029 1.72273 A52 2.01018 -0.00001 0.00000 0.00002 0.00002 2.01020 A53 2.08981 0.00000 0.00000 0.00008 0.00008 2.08989 A54 2.09400 0.00000 0.00000 0.00003 0.00003 2.09403 A55 0.79081 0.00000 0.00000 0.00017 0.00017 0.79098 A56 0.82561 -0.00001 0.00000 0.00003 0.00003 0.82564 A57 1.57536 0.00000 0.00000 -0.00019 -0.00019 1.57517 A58 2.07848 0.00000 0.00000 0.00078 0.00078 2.07926 A59 1.90440 0.00000 0.00000 0.00007 0.00007 1.90448 A60 0.72141 0.00000 0.00000 0.00022 0.00022 0.72163 A61 2.30453 0.00001 0.00000 0.00026 0.00026 2.30478 A62 1.36503 -0.00002 0.00000 -0.00088 -0.00088 1.36414 A63 1.40190 0.00000 0.00000 0.00084 0.00084 1.40274 A64 2.05543 -0.00002 0.00000 -0.00062 -0.00062 2.05481 A65 1.30870 0.00000 0.00000 0.00058 0.00058 1.30928 A66 2.09365 0.00002 0.00000 0.00004 0.00004 2.09369 A67 2.09036 0.00000 0.00000 -0.00006 -0.00006 2.09030 A68 2.01031 -0.00002 0.00000 -0.00010 -0.00010 2.01021 D1 -0.00081 0.00000 0.00000 0.00011 0.00011 -0.00070 D2 2.90782 0.00000 0.00000 -0.00015 -0.00015 2.90767 D3 2.19212 0.00000 0.00000 -0.00014 -0.00014 2.19198 D4 1.86277 0.00000 0.00000 -0.00003 -0.00003 1.86274 D5 -2.90981 0.00000 0.00000 0.00045 0.00045 -2.90935 D6 -0.00118 0.00000 0.00000 0.00020 0.00020 -0.00099 D7 -0.71688 0.00000 0.00000 0.00020 0.00020 -0.71668 D8 -1.04623 0.00001 0.00000 0.00031 0.00031 -1.04591 D9 -2.19523 0.00000 0.00000 0.00067 0.00067 -2.19456 D10 0.71339 0.00000 0.00000 0.00042 0.00042 0.71381 D11 -0.00231 0.00000 0.00000 0.00042 0.00042 -0.00189 D12 -0.33165 0.00000 0.00000 0.00053 0.00053 -0.33112 D13 -1.86803 0.00000 0.00000 0.00091 0.00091 -1.86712 D14 1.04059 0.00000 0.00000 0.00066 0.00066 1.04125 D15 0.32490 0.00000 0.00000 0.00066 0.00066 0.32555 D16 -0.00445 0.00000 0.00000 0.00077 0.00077 -0.00368 D17 3.00009 -0.00001 0.00000 -0.00060 -0.00060 2.99950 D18 -0.58128 -0.00002 0.00000 -0.00067 -0.00067 -0.58195 D19 0.95378 0.00000 0.00000 0.00066 0.00066 0.95443 D20 0.09255 -0.00001 0.00000 -0.00027 -0.00027 0.09229 D21 2.79437 -0.00002 0.00000 -0.00034 -0.00034 2.79402 D22 -1.95376 0.00001 0.00000 0.00098 0.00098 -1.95278 D23 -0.77912 0.00000 0.00000 -0.00029 -0.00029 -0.77942 D24 -2.79164 0.00000 0.00000 -0.00019 -0.00019 -2.79183 D25 -1.77203 0.00000 0.00000 -0.00028 -0.00028 -1.77232 D26 -2.17150 -0.00001 0.00000 -0.00123 -0.00123 -2.17273 D27 0.00473 0.00000 0.00000 -0.00085 -0.00085 0.00388 D28 -2.93350 0.00000 0.00000 -0.00006 -0.00006 -2.93357 D29 1.33717 0.00000 0.00000 0.00004 0.00004 1.33720 D30 2.35678 0.00000 0.00000 -0.00006 -0.00006 2.35672 D31 1.95730 -0.00001 0.00000 -0.00100 -0.00100 1.95630 D32 -2.14965 0.00000 0.00000 -0.00063 -0.00063 -2.15028 D33 -3.00164 0.00002 0.00000 0.00049 0.00049 -3.00114 D34 0.58067 0.00001 0.00000 0.00020 0.00020 0.58087 D35 -0.96001 0.00000 0.00000 0.00000 0.00000 -0.96002 D36 -0.09446 0.00002 0.00000 0.00024 0.00024 -0.09423 D37 -2.79535 0.00001 0.00000 -0.00005 -0.00005 -2.79540 D38 1.94716 0.00000 0.00000 -0.00026 -0.00026 1.94690 D39 2.79070 0.00001 0.00000 0.00001 0.00001 2.79070 D40 1.77187 0.00000 0.00000 -0.00022 -0.00022 1.77164 D41 0.00473 0.00000 0.00000 -0.00086 -0.00086 0.00388 D42 2.18290 0.00000 0.00000 -0.00075 -0.00075 2.18214 D43 -1.33871 0.00001 0.00000 0.00002 0.00002 -1.33868 D44 -2.35754 0.00000 0.00000 -0.00021 -0.00021 -2.35774 D45 2.15851 0.00000 0.00000 -0.00084 -0.00084 2.15768 D46 -1.94651 0.00000 0.00000 -0.00074 -0.00074 -1.94725 D47 -1.32702 -0.00001 0.00000 -0.00024 -0.00024 -1.32726 D48 2.23330 -0.00003 0.00000 -0.00051 -0.00051 2.23279 D49 0.53497 0.00001 0.00000 0.00036 0.00036 0.53533 D50 0.80812 -0.00001 0.00000 -0.00012 -0.00012 0.80800 D51 -1.94188 0.00001 0.00000 0.00039 0.00039 -1.94149 D52 1.08474 0.00000 0.00000 0.00036 0.00036 1.08510 D53 1.66275 0.00000 0.00000 0.00054 0.00054 1.66329 D54 1.79023 0.00000 0.00000 0.00044 0.00044 1.79066 D55 2.14396 0.00000 0.00000 0.00045 0.00045 2.14442 D56 -3.10762 -0.00001 0.00000 0.00023 0.00023 -3.10739 D57 0.69764 0.00001 0.00000 0.00013 0.00013 0.69778 D58 1.93323 0.00000 0.00000 0.00084 0.00084 1.93407 D59 -0.00234 0.00000 0.00000 0.00042 0.00042 -0.00191 D60 -0.38012 0.00001 0.00000 0.00063 0.00063 -0.37949 D61 -0.34213 0.00001 0.00000 0.00110 0.00110 -0.34103 D62 1.43221 0.00001 0.00000 -0.00004 -0.00004 1.43218 D63 -2.17075 0.00001 0.00000 -0.00037 -0.00037 -2.17112 D64 0.37155 0.00000 0.00000 0.00080 0.00080 0.37234 D65 -0.00624 0.00001 0.00000 0.00100 0.00100 -0.00523 D66 0.03176 0.00001 0.00000 0.00147 0.00147 0.03323 D67 1.80609 0.00000 0.00000 0.00034 0.00034 1.80643 D68 -1.79687 0.00000 0.00000 0.00000 0.00000 -1.79687 D69 0.32779 0.00000 0.00000 0.00106 0.00106 0.32885 D70 -0.04999 0.00001 0.00000 0.00126 0.00126 -0.04872 D71 -0.01200 0.00001 0.00000 0.00174 0.00174 -0.01026 D72 1.76234 0.00000 0.00000 0.00060 0.00060 1.76294 D73 -1.84062 0.00000 0.00000 0.00026 0.00026 -1.84036 D74 0.81256 -0.00001 0.00000 0.00051 0.00051 0.81307 D75 0.43478 0.00000 0.00000 0.00072 0.00072 0.43550 D76 0.47277 0.00000 0.00000 0.00119 0.00119 0.47396 D77 2.24711 0.00000 0.00000 0.00005 0.00005 2.24716 D78 -1.35586 0.00000 0.00000 -0.00029 -0.00029 -1.35614 D79 2.16557 0.00000 0.00000 0.00107 0.00107 2.16664 D80 1.78779 0.00001 0.00000 0.00127 0.00127 1.78907 D81 1.82578 0.00001 0.00000 0.00175 0.00175 1.82753 D82 -2.68306 0.00000 0.00000 0.00061 0.00061 -2.68245 D83 -0.00284 0.00000 0.00000 0.00027 0.00027 -0.00257 D84 -1.43824 0.00001 0.00000 0.00139 0.00139 -1.43685 D85 -1.81602 0.00001 0.00000 0.00159 0.00159 -1.81442 D86 -1.77803 0.00002 0.00000 0.00207 0.00207 -1.77596 D87 -0.00369 0.00001 0.00000 0.00093 0.00093 -0.00276 D88 2.67653 0.00001 0.00000 0.00059 0.00059 2.67713 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002352 0.001800 NO RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-2.645341D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.320296 -0.643686 -0.300176 2 6 0 1.264921 0.749625 -0.294474 3 1 0 1.871297 -1.127956 -1.085272 4 1 0 1.776023 1.282553 -1.075011 5 6 0 0.374916 1.426717 0.496974 6 1 0 0.261898 2.489622 0.389464 7 1 0 0.089023 1.041772 1.454385 8 6 0 0.488001 -1.395883 0.486157 9 1 0 0.458689 -2.463329 0.368704 10 1 0 0.174279 -1.043521 1.447401 11 6 0 -1.501181 -0.746888 -0.224256 12 1 0 -1.983960 -1.298835 0.560127 13 1 0 -1.379658 -1.277453 -1.146360 14 6 0 -1.554479 0.627961 -0.224000 15 1 0 -1.471835 1.166466 -1.145807 16 1 0 -2.080424 1.140884 0.559082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394423 0.000000 3 H 1.074473 2.125644 0.000000 4 H 2.125665 1.074465 2.412412 0.000000 5 C 2.411589 1.370019 3.356935 2.110693 0.000000 6 H 3.378377 2.121653 4.225148 2.427813 1.074289 7 H 2.726773 2.127580 3.786037 3.049884 1.070772 8 C 1.369976 2.411678 2.110611 3.357121 2.824885 9 H 2.121525 3.378296 2.427494 4.225081 3.893061 10 H 2.127734 2.727453 3.049825 3.786657 2.654363 11 C 2.824385 3.145759 3.501453 3.947465 2.960485 12 H 3.476702 3.934687 4.195181 4.845071 3.605124 13 H 2.899559 3.439266 3.254964 4.064116 3.618233 14 C 3.144395 2.822903 3.944740 3.499279 2.209158 15 H 3.433328 2.896266 4.055190 3.250703 2.485347 16 H 3.935469 3.474618 4.844340 4.190765 2.472701 6 7 8 9 10 6 H 0.000000 7 H 1.805606 0.000000 8 C 3.893278 2.653076 0.000000 9 H 4.956902 3.687966 1.074289 0.000000 10 H 3.689174 2.087047 1.070780 1.805638 0.000000 11 C 3.736321 2.923336 2.209689 2.671865 2.385287 12 H 4.407427 3.251984 2.474971 2.712789 2.347431 13 H 4.386834 3.781495 2.483402 2.661060 3.032662 14 C 2.672329 2.385229 2.961754 3.736337 2.928487 15 H 2.667139 3.035264 3.615231 4.381333 3.783974 16 H 2.708198 2.349020 3.610721 4.412900 3.262579 11 12 13 14 15 11 C 0.000000 12 H 1.073768 0.000000 13 H 1.070767 1.810452 0.000000 14 C 1.375881 2.124112 2.124126 0.000000 15 H 2.123921 3.041413 2.445657 1.070769 0.000000 16 H 2.124340 2.441625 3.041045 1.073744 1.810436 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 1.293540 -0.696775 -0.291415 2 6 0 1.293442 0.697648 -0.290076 3 1 0 1.828470 -1.204963 -1.072495 4 1 0 1.828828 1.207448 -1.069782 5 6 0 0.427396 1.411966 0.495205 6 1 0 0.357114 2.478174 0.384036 7 1 0 0.122103 1.041657 1.452399 8 6 0 0.428493 -1.412917 0.493231 9 1 0 0.357404 -2.478725 0.378788 10 1 0 0.124618 -1.045389 1.451956 11 6 0 -1.530128 -0.687794 -0.228382 12 1 0 -2.037985 -1.217709 0.555358 13 1 0 -1.425545 -1.225642 -1.148341 14 6 0 -1.528856 0.688081 -0.232426 15 1 0 -1.420722 1.219999 -1.155419 16 1 0 -2.037606 1.223900 0.546674 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4452978 3.6249118 2.3550561 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5653066001 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603207814 A.U. after 9 cycles Convg = 0.7449D-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 0.000035851 -0.000017011 0.000002712 2 6 0.000009871 0.000007388 0.000001747 3 1 0.000010360 0.000002924 0.000006141 4 1 0.000015031 0.000005945 0.000012597 5 6 0.000033930 -0.000025991 0.000005554 6 1 -0.000043477 -0.000007883 -0.000042658 7 1 0.000026738 0.000029449 0.000024514 8 6 -0.000043769 0.000000557 0.000002769 9 1 -0.000001787 0.000001167 0.000008810 10 1 0.000032039 0.000007595 0.000010604 11 6 -0.000027880 0.000000694 -0.000038485 12 1 -0.000009254 -0.000020041 -0.000017973 13 1 -0.000013516 -0.000005547 -0.000012296 14 6 0.000005480 -0.000017742 0.000028680 15 1 -0.000038454 0.000034622 -0.000006800 16 1 0.000008838 0.000003874 0.000014083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043769 RMS 0.000020888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021716 RMS 0.000006183 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02405 0.00360 0.00919 0.01839 0.01916 Eigenvalues --- 0.02636 0.02784 0.03065 0.03232 0.03797 Eigenvalues --- 0.04159 0.04428 0.04803 0.05150 0.05349 Eigenvalues --- 0.05752 0.05866 0.06408 0.07218 0.07386 Eigenvalues --- 0.08203 0.09243 0.09453 0.10318 0.11643 Eigenvalues --- 0.12009 0.13122 0.15729 0.26840 0.28345 Eigenvalues --- 0.29599 0.29762 0.30217 0.30583 0.30837 Eigenvalues --- 0.31773 0.36548 0.36656 0.36674 0.37138 Eigenvalues --- 0.39131 0.44005 Eigenvectors required to have negative eigenvalues: R20 R12 R23 R15 D18 1 0.33788 0.30904 0.25623 0.22930 0.18166 R21 D88 D34 D82 R4 1 0.17252 0.16721 -0.16677 -0.16530 0.15285 RFO step: Lambda0=2.448107618D-09 Lambda=-2.89792648D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030697 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63508 0.00001 0.00000 0.00010 0.00010 2.63518 R2 2.03046 0.00000 0.00000 0.00001 0.00001 2.03047 R3 2.58888 0.00001 0.00000 0.00000 0.00000 2.58888 R4 5.33731 0.00001 0.00000 0.00019 0.00019 5.33751 R5 5.47937 0.00002 0.00000 -0.00090 -0.00090 5.47847 R6 2.03044 0.00000 0.00000 0.00000 0.00000 2.03045 R7 2.58896 -0.00001 0.00000 -0.00003 -0.00003 2.58893 R8 5.33451 0.00001 0.00000 0.00026 0.00026 5.33477 R9 5.47315 0.00002 0.00000 0.00024 0.00024 5.47339 R10 2.03011 0.00001 0.00000 -0.00002 -0.00002 2.03009 R11 2.02347 0.00000 0.00000 0.00000 0.00000 2.02346 R12 4.17470 0.00000 0.00000 -0.00004 -0.00004 4.17466 R13 4.69663 0.00000 0.00000 -0.00065 -0.00065 4.69597 R14 4.67273 0.00000 0.00000 0.00064 0.00064 4.67337 R15 5.04997 -0.00002 0.00000 -0.00120 -0.00120 5.04877 R16 5.52430 0.00002 0.00000 0.00105 0.00105 5.52535 R17 4.50743 0.00001 0.00000 0.00031 0.00031 4.50774 R18 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R19 2.02348 0.00000 0.00000 0.00001 0.00001 2.02349 R20 4.17571 0.00000 0.00000 0.00062 0.00062 4.17633 R21 4.67702 0.00000 0.00000 0.00058 0.00058 4.67760 R22 4.69295 0.00000 0.00000 0.00010 0.00010 4.69305 R23 5.04909 0.00000 0.00000 0.00031 0.00031 5.04941 R24 4.50754 0.00001 0.00000 0.00126 0.00126 4.50880 R25 2.02913 0.00000 0.00000 0.00000 0.00000 2.02913 R26 2.02346 0.00000 0.00000 0.00003 0.00003 2.02348 R27 2.60004 0.00000 0.00000 -0.00003 -0.00003 2.60001 R28 2.02346 0.00001 0.00000 0.00002 0.00002 2.02348 R29 2.02908 0.00000 0.00000 0.00002 0.00002 2.02911 A1 2.06428 0.00000 0.00000 -0.00003 -0.00003 2.06425 A2 2.12016 0.00000 0.00000 0.00005 0.00005 2.12021 A3 1.56753 0.00000 0.00000 -0.00011 -0.00011 1.56741 A4 1.75444 0.00000 0.00000 -0.00026 -0.00026 1.75418 A5 2.07542 0.00000 0.00000 -0.00005 -0.00005 2.07536 A6 2.11233 0.00000 0.00000 -0.00017 -0.00017 2.11216 A7 1.73733 0.00000 0.00000 -0.00021 -0.00021 1.73712 A8 2.06433 0.00000 0.00000 -0.00002 -0.00002 2.06431 A9 2.11998 0.00000 0.00000 -0.00002 -0.00002 2.11995 A10 1.56750 0.00000 0.00000 0.00009 0.00009 1.56759 A11 1.75192 0.00000 0.00000 0.00033 0.00033 1.75225 A12 2.07550 0.00000 0.00000 0.00001 0.00001 2.07550 A13 2.11134 0.00000 0.00000 -0.00012 -0.00012 2.11122 A14 1.73611 0.00000 0.00000 -0.00012 -0.00012 1.73599 A15 2.09383 0.00000 0.00000 0.00009 0.00009 2.09392 A16 2.10867 0.00000 0.00000 -0.00001 -0.00001 2.10866 A17 2.21736 0.00001 0.00000 0.00006 0.00006 2.21742 A18 2.00103 0.00000 0.00000 0.00007 0.00007 2.00110 A19 1.53007 -0.00002 0.00000 -0.00097 -0.00097 1.52910 A20 1.58322 -0.00001 0.00000 -0.00038 -0.00038 1.58284 A21 1.93368 0.00001 0.00000 0.00019 0.00019 1.93387 A22 1.23541 0.00000 0.00000 0.00001 0.00001 1.23542 A23 0.74757 0.00000 0.00000 -0.00002 -0.00002 0.74755 A24 1.42202 -0.00001 0.00000 -0.00044 -0.00044 1.42158 A25 2.09368 0.00000 0.00000 -0.00005 -0.00005 2.09364 A26 2.10898 -0.00001 0.00000 -0.00002 -0.00002 2.10896 A27 2.21732 0.00001 0.00000 -0.00018 -0.00018 2.21713 A28 2.00108 0.00001 0.00000 0.00007 0.00007 2.00115 A29 1.58578 0.00000 0.00000 -0.00033 -0.00033 1.58545 A30 1.52578 0.00000 0.00000 0.00002 0.00002 1.52579 A31 1.23199 0.00001 0.00000 0.00064 0.00064 1.23263 A32 1.93274 0.00001 0.00000 0.00044 0.00044 1.93318 A33 0.74754 0.00000 0.00000 -0.00007 -0.00007 0.74747 A34 0.98804 0.00000 0.00000 -0.00011 -0.00011 0.98792 A35 0.79073 0.00000 0.00000 -0.00005 -0.00005 0.79068 A36 0.82534 0.00000 0.00000 -0.00009 -0.00009 0.82524 A37 2.08010 0.00000 0.00000 0.00006 0.00006 2.08016 A38 1.57299 0.00000 0.00000 0.00014 0.00014 1.57312 A39 1.05343 0.00000 0.00000 -0.00013 -0.00013 1.05330 A40 1.43701 0.00000 0.00000 -0.00011 -0.00011 1.43690 A41 0.78353 0.00000 0.00000 -0.00004 -0.00004 0.78349 A42 1.71087 0.00001 0.00000 0.00067 0.00067 1.71154 A43 2.39784 0.00000 0.00000 -0.00076 -0.00076 2.39708 A44 1.90529 0.00000 0.00000 -0.00009 -0.00009 1.90520 A45 0.72174 0.00000 0.00000 -0.00008 -0.00008 0.72166 A46 1.40754 0.00000 0.00000 -0.00019 -0.00019 1.40735 A47 1.35876 0.00000 0.00000 -0.00009 -0.00009 1.35867 A48 2.30541 0.00000 0.00000 -0.00009 -0.00009 2.30533 A49 1.30772 0.00001 0.00000 0.00034 0.00034 1.30806 A50 2.05125 0.00000 0.00000 -0.00031 -0.00031 2.05094 A51 1.72273 -0.00001 0.00000 -0.00028 -0.00028 1.72245 A52 2.01020 -0.00001 0.00000 -0.00006 -0.00006 2.01014 A53 2.08989 0.00001 0.00000 0.00012 0.00012 2.09001 A54 2.09403 0.00000 0.00000 0.00009 0.00009 2.09412 A55 0.79098 0.00000 0.00000 0.00007 0.00007 0.79105 A56 0.82564 0.00000 0.00000 -0.00006 -0.00006 0.82558 A57 1.57517 0.00000 0.00000 -0.00011 -0.00011 1.57506 A58 2.07926 0.00000 0.00000 0.00028 0.00028 2.07954 A59 1.90448 0.00000 0.00000 0.00009 0.00009 1.90457 A60 0.72163 0.00000 0.00000 0.00013 0.00013 0.72177 A61 2.30478 0.00001 0.00000 0.00023 0.00023 2.30501 A62 1.36414 -0.00001 0.00000 -0.00068 -0.00068 1.36347 A63 1.40274 0.00000 0.00000 0.00049 0.00049 1.40323 A64 2.05481 -0.00001 0.00000 -0.00045 -0.00045 2.05436 A65 1.30928 0.00000 0.00000 0.00015 0.00015 1.30943 A66 2.09369 0.00001 0.00000 0.00010 0.00010 2.09378 A67 2.09030 0.00000 0.00000 -0.00002 -0.00002 2.09027 A68 2.01021 -0.00001 0.00000 -0.00013 -0.00013 2.01008 D1 -0.00070 0.00000 0.00000 0.00013 0.00013 -0.00057 D2 2.90767 0.00000 0.00000 -0.00001 -0.00001 2.90766 D3 2.19198 0.00000 0.00000 0.00004 0.00004 2.19201 D4 1.86274 0.00001 0.00000 0.00018 0.00018 1.86292 D5 -2.90935 0.00000 0.00000 0.00031 0.00031 -2.90904 D6 -0.00099 0.00000 0.00000 0.00017 0.00017 -0.00082 D7 -0.71668 0.00001 0.00000 0.00022 0.00022 -0.71646 D8 -1.04591 0.00001 0.00000 0.00036 0.00036 -1.04555 D9 -2.19456 0.00000 0.00000 0.00042 0.00042 -2.19414 D10 0.71381 0.00000 0.00000 0.00028 0.00028 0.71408 D11 -0.00189 0.00000 0.00000 0.00033 0.00033 -0.00156 D12 -0.33112 0.00000 0.00000 0.00047 0.00047 -0.33065 D13 -1.86712 0.00000 0.00000 0.00055 0.00055 -1.86657 D14 1.04125 0.00000 0.00000 0.00041 0.00041 1.04166 D15 0.32555 0.00000 0.00000 0.00046 0.00046 0.32601 D16 -0.00368 0.00000 0.00000 0.00060 0.00060 -0.00308 D17 2.99950 0.00000 0.00000 -0.00039 -0.00039 2.99910 D18 -0.58195 -0.00001 0.00000 -0.00037 -0.00037 -0.58233 D19 0.95443 0.00000 0.00000 0.00039 0.00039 0.95482 D20 0.09229 0.00000 0.00000 -0.00021 -0.00021 0.09208 D21 2.79402 -0.00001 0.00000 -0.00019 -0.00019 2.79383 D22 -1.95278 0.00000 0.00000 0.00057 0.00057 -1.95221 D23 -0.77942 0.00000 0.00000 -0.00013 -0.00013 -0.77955 D24 -2.79183 0.00000 0.00000 -0.00014 -0.00014 -2.79197 D25 -1.77232 0.00001 0.00000 -0.00017 -0.00017 -1.77249 D26 -2.17273 -0.00001 0.00000 -0.00093 -0.00093 -2.17366 D27 0.00388 0.00000 0.00000 -0.00067 -0.00067 0.00321 D28 -2.93357 0.00000 0.00000 0.00005 0.00005 -2.93352 D29 1.33720 0.00000 0.00000 0.00004 0.00004 1.33724 D30 2.35672 0.00001 0.00000 0.00001 0.00001 2.35673 D31 1.95630 -0.00001 0.00000 -0.00075 -0.00075 1.95555 D32 -2.15028 0.00000 0.00000 -0.00048 -0.00048 -2.15076 D33 -3.00114 0.00002 0.00000 0.00067 0.00067 -3.00047 D34 0.58087 0.00001 0.00000 0.00026 0.00026 0.58113 D35 -0.96002 0.00000 0.00000 0.00022 0.00022 -0.95980 D36 -0.09423 0.00002 0.00000 0.00052 0.00052 -0.09370 D37 -2.79540 0.00001 0.00000 0.00011 0.00011 -2.79529 D38 1.94690 0.00000 0.00000 0.00007 0.00007 1.94697 D39 2.79070 0.00001 0.00000 0.00016 0.00016 2.79087 D40 1.77164 0.00000 0.00000 -0.00004 -0.00004 1.77161 D41 0.00388 0.00000 0.00000 -0.00067 -0.00067 0.00321 D42 2.18214 0.00000 0.00000 -0.00067 -0.00067 2.18147 D43 -1.33868 0.00001 0.00000 0.00016 0.00016 -1.33853 D44 -2.35774 0.00000 0.00000 -0.00004 -0.00004 -2.35778 D45 2.15768 0.00000 0.00000 -0.00067 -0.00067 2.15700 D46 -1.94725 0.00000 0.00000 -0.00067 -0.00067 -1.94792 D47 -1.32726 -0.00001 0.00000 -0.00025 -0.00025 -1.32751 D48 2.23279 -0.00001 0.00000 -0.00065 -0.00065 2.23214 D49 0.53533 0.00001 0.00000 0.00037 0.00037 0.53570 D50 0.80800 0.00000 0.00000 -0.00018 -0.00018 0.80782 D51 -1.94149 0.00001 0.00000 0.00051 0.00051 -1.94098 D52 1.08510 0.00000 0.00000 0.00022 0.00022 1.08532 D53 1.66329 0.00000 0.00000 0.00026 0.00026 1.66355 D54 1.79066 0.00000 0.00000 0.00018 0.00018 1.79085 D55 2.14442 0.00000 0.00000 0.00018 0.00018 2.14460 D56 -3.10739 0.00000 0.00000 -0.00014 -0.00014 -3.10753 D57 0.69778 0.00000 0.00000 -0.00007 -0.00007 0.69771 D58 1.93407 0.00000 0.00000 0.00055 0.00055 1.93462 D59 -0.00191 0.00000 0.00000 0.00033 0.00033 -0.00158 D60 -0.37949 0.00000 0.00000 0.00058 0.00058 -0.37891 D61 -0.34103 0.00001 0.00000 0.00102 0.00102 -0.34000 D62 1.43218 0.00001 0.00000 0.00025 0.00025 1.43243 D63 -2.17112 0.00000 0.00000 0.00008 0.00008 -2.17105 D64 0.37234 0.00000 0.00000 0.00054 0.00054 0.37289 D65 -0.00523 0.00000 0.00000 0.00080 0.00080 -0.00444 D66 0.03323 0.00001 0.00000 0.00124 0.00124 0.03447 D67 1.80643 0.00001 0.00000 0.00047 0.00047 1.80690 D68 -1.79687 0.00000 0.00000 0.00029 0.00029 -1.79658 D69 0.32885 0.00000 0.00000 0.00079 0.00079 0.32964 D70 -0.04872 0.00001 0.00000 0.00104 0.00104 -0.04768 D71 -0.01026 0.00001 0.00000 0.00148 0.00148 -0.00878 D72 1.76294 0.00001 0.00000 0.00071 0.00071 1.76365 D73 -1.84036 0.00001 0.00000 0.00054 0.00054 -1.83982 D74 0.81307 0.00000 0.00000 0.00030 0.00030 0.81337 D75 0.43550 0.00000 0.00000 0.00056 0.00056 0.43605 D76 0.47396 0.00000 0.00000 0.00100 0.00100 0.47496 D77 2.24716 0.00000 0.00000 0.00023 0.00023 2.24739 D78 -1.35614 0.00000 0.00000 0.00005 0.00005 -1.35609 D79 2.16664 0.00000 0.00000 0.00055 0.00055 2.16719 D80 1.78907 0.00000 0.00000 0.00080 0.00080 1.78987 D81 1.82753 0.00001 0.00000 0.00125 0.00125 1.82877 D82 -2.68245 0.00001 0.00000 0.00047 0.00047 -2.68198 D83 -0.00257 0.00000 0.00000 0.00030 0.00030 -0.00227 D84 -1.43685 0.00000 0.00000 0.00090 0.00090 -1.43595 D85 -1.81442 0.00000 0.00000 0.00115 0.00115 -1.81327 D86 -1.77596 0.00001 0.00000 0.00159 0.00159 -1.77437 D87 -0.00276 0.00001 0.00000 0.00082 0.00082 -0.00194 D88 2.67713 0.00000 0.00000 0.00065 0.00065 2.67777 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001500 0.001800 YES RMS Displacement 0.000307 0.001200 YES Predicted change in Energy=-1.436746D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0745 -DE/DX = 0.0 ! ! R3 R(1,8) 1.37 -DE/DX = 0.0 ! ! R4 R(1,11) 2.8244 -DE/DX = 0.0 ! ! R5 R(1,13) 2.8996 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0745 -DE/DX = 0.0 ! ! R7 R(2,5) 1.37 -DE/DX = 0.0 ! ! R8 R(2,14) 2.8229 -DE/DX = 0.0 ! ! R9 R(2,15) 2.8963 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0743 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0708 -DE/DX = 0.0 ! ! R12 R(5,14) 2.2092 -DE/DX = 0.0 ! ! R13 R(5,15) 2.4853 -DE/DX = 0.0 ! ! R14 R(5,16) 2.4727 -DE/DX = 0.0 ! ! R15 R(6,14) 2.6723 -DE/DX = 0.0 ! ! R16 R(7,11) 2.9233 -DE/DX = 0.0 ! ! R17 R(7,14) 2.3852 -DE/DX = 0.0 ! ! R18 R(8,9) 1.0743 -DE/DX = 0.0 ! ! R19 R(8,10) 1.0708 -DE/DX = 0.0 ! ! R20 R(8,11) 2.2097 -DE/DX = 0.0 ! ! R21 R(8,12) 2.475 -DE/DX = 0.0 ! ! R22 R(8,13) 2.4834 -DE/DX = 0.0 ! ! R23 R(9,11) 2.6719 -DE/DX = 0.0 ! ! R24 R(10,11) 2.3853 -DE/DX = 0.0 ! ! R25 R(11,12) 1.0738 -DE/DX = 0.0 ! ! R26 R(11,13) 1.0708 -DE/DX = 0.0 ! ! R27 R(11,14) 1.3759 -DE/DX = 0.0 ! ! R28 R(14,15) 1.0708 -DE/DX = 0.0 ! ! R29 R(14,16) 1.0737 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2746 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.4764 -DE/DX = 0.0 ! ! A3 A(2,1,11) 89.8126 -DE/DX = 0.0 ! ! A4 A(2,1,13) 100.5221 -DE/DX = 0.0 ! ! A5 A(3,1,8) 118.9126 -DE/DX = 0.0 ! ! A6 A(3,1,11) 121.0278 -DE/DX = 0.0 ! ! A7 A(3,1,13) 99.5415 -DE/DX = 0.0 ! ! A8 A(1,2,4) 118.2771 -DE/DX = 0.0 ! ! A9 A(1,2,5) 121.4657 -DE/DX = 0.0 ! ! A10 A(1,2,14) 89.811 -DE/DX = 0.0 ! ! A11 A(1,2,15) 100.3775 -DE/DX = 0.0 ! ! A12 A(4,2,5) 118.9172 -DE/DX = 0.0 ! ! A13 A(4,2,14) 120.9709 -DE/DX = 0.0 ! ! A14 A(4,2,15) 99.472 -DE/DX = 0.0 ! ! A15 A(2,5,6) 119.9678 -DE/DX = 0.0 ! ! A16 A(2,5,7) 120.8177 -DE/DX = 0.0 ! ! A17 A(2,5,16) 127.0455 -DE/DX = 0.0 ! ! A18 A(6,5,7) 114.6507 -DE/DX = 0.0 ! ! A19 A(6,5,15) 87.6665 -DE/DX = 0.0 ! ! A20 A(6,5,16) 90.7117 -DE/DX = 0.0 ! ! A21 A(7,5,15) 110.7917 -DE/DX = 0.0 ! ! A22 A(7,5,16) 70.7836 -DE/DX = 0.0 ! ! A23 A(15,5,16) 42.8328 -DE/DX = 0.0 ! ! A24 A(5,7,11) 81.4758 -DE/DX = 0.0 ! ! A25 A(1,8,9) 119.9592 -DE/DX = 0.0 ! ! A26 A(1,8,10) 120.8357 -DE/DX = 0.0 ! ! A27 A(1,8,12) 127.0428 -DE/DX = 0.0 ! ! A28 A(9,8,10) 114.6533 -DE/DX = 0.0 ! ! A29 A(9,8,12) 90.8582 -DE/DX = 0.0 ! ! A30 A(9,8,13) 87.4205 -DE/DX = 0.0 ! ! A31 A(10,8,12) 70.5878 -DE/DX = 0.0 ! ! A32 A(10,8,13) 110.7377 -DE/DX = 0.0 ! ! A33 A(12,8,13) 42.8308 -DE/DX = 0.0 ! ! A34 A(1,11,7) 56.6103 -DE/DX = 0.0 ! ! A35 A(1,11,9) 45.3054 -DE/DX = 0.0 ! ! A36 A(1,11,10) 47.2884 -DE/DX = 0.0 ! ! A37 A(1,11,12) 119.1808 -DE/DX = 0.0 ! ! A38 A(1,11,14) 90.1255 -DE/DX = 0.0 ! ! A39 A(7,11,8) 60.3571 -DE/DX = 0.0 ! ! A40 A(7,11,9) 82.3348 -DE/DX = 0.0 ! ! A41 A(7,11,10) 44.8929 -DE/DX = 0.0 ! ! A42 A(7,11,12) 98.0259 -DE/DX = 0.0 ! ! A43 A(7,11,13) 137.3863 -DE/DX = 0.0 ! ! A44 A(8,11,14) 109.1653 -DE/DX = 0.0 ! ! A45 A(9,11,10) 41.3526 -DE/DX = 0.0 ! ! A46 A(9,11,12) 80.6459 -DE/DX = 0.0 ! ! A47 A(9,11,13) 77.8513 -DE/DX = 0.0 ! ! A48 A(9,11,14) 132.0905 -DE/DX = 0.0 ! ! A49 A(10,11,12) 74.9266 -DE/DX = 0.0 ! ! A50 A(10,11,13) 117.5279 -DE/DX = 0.0 ! ! A51 A(10,11,14) 98.7049 -DE/DX = 0.0 ! ! A52 A(12,11,13) 115.1761 -DE/DX = 0.0 ! ! A53 A(12,11,14) 119.7417 -DE/DX = 0.0 ! ! A54 A(13,11,14) 119.9791 -DE/DX = 0.0 ! ! A55 A(2,14,6) 45.3199 -DE/DX = 0.0 ! ! A56 A(2,14,7) 47.3056 -DE/DX = 0.0 ! ! A57 A(2,14,11) 90.2506 -DE/DX = 0.0 ! ! A58 A(2,14,16) 119.1327 -DE/DX = 0.0 ! ! A59 A(5,14,11) 109.1186 -DE/DX = 0.0 ! ! A60 A(6,14,7) 41.3466 -DE/DX = 0.0 ! ! A61 A(6,14,11) 132.0542 -DE/DX = 0.0 ! ! A62 A(6,14,15) 78.1596 -DE/DX = 0.0 ! ! A63 A(6,14,16) 80.3708 -DE/DX = 0.0 ! ! A64 A(7,14,15) 117.732 -DE/DX = 0.0 ! ! A65 A(7,14,16) 75.0161 -DE/DX = 0.0 ! ! A66 A(11,14,15) 119.9595 -DE/DX = 0.0 ! ! A67 A(11,14,16) 119.7652 -DE/DX = 0.0 ! ! A68 A(15,14,16) 115.1765 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0399 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 166.5973 -DE/DX = 0.0 ! ! D3 D(3,1,2,14) 125.591 -DE/DX = 0.0 ! ! D4 D(3,1,2,15) 106.7272 -DE/DX = 0.0 ! ! D5 D(8,1,2,4) -166.6936 -DE/DX = 0.0 ! ! D6 D(8,1,2,5) -0.0564 -DE/DX = 0.0 ! ! D7 D(8,1,2,14) -41.0627 -DE/DX = 0.0 ! ! D8 D(8,1,2,15) -59.9265 -DE/DX = 0.0 ! ! D9 D(11,1,2,4) -125.7392 -DE/DX = 0.0 ! ! D10 D(11,1,2,5) 40.898 -DE/DX = 0.0 ! ! D11 D(11,1,2,14) -0.1082 -DE/DX = 0.0 ! ! D12 D(11,1,2,15) -18.972 -DE/DX = 0.0 ! ! D13 D(13,1,2,4) -106.9781 -DE/DX = 0.0 ! ! D14 D(13,1,2,5) 59.6591 -DE/DX = 0.0 ! ! D15 D(13,1,2,14) 18.6528 -DE/DX = 0.0 ! ! D16 D(13,1,2,15) -0.211 -DE/DX = 0.0 ! ! D17 D(2,1,8,9) 171.8585 -DE/DX = 0.0 ! ! D18 D(2,1,8,10) -33.3434 -DE/DX = 0.0 ! ! D19 D(2,1,8,12) 54.685 -DE/DX = 0.0 ! ! D20 D(3,1,8,9) 5.2876 -DE/DX = 0.0 ! ! D21 D(3,1,8,10) 160.0857 -DE/DX = 0.0 ! ! D22 D(3,1,8,12) -111.8859 -DE/DX = 0.0 ! ! D23 D(2,1,11,7) -44.6573 -DE/DX = 0.0 ! ! D24 D(2,1,11,9) -159.9601 -DE/DX = 0.0 ! ! D25 D(2,1,11,10) -101.5462 -DE/DX = 0.0 ! ! D26 D(2,1,11,12) -124.4883 -DE/DX = 0.0 ! ! D27 D(2,1,11,14) 0.2221 -DE/DX = 0.0 ! ! D28 D(3,1,11,7) -168.0811 -DE/DX = 0.0 ! ! D29 D(3,1,11,9) 76.616 -DE/DX = 0.0 ! ! D30 D(3,1,11,10) 135.03 -DE/DX = 0.0 ! ! D31 D(3,1,11,12) 112.0879 -DE/DX = 0.0 ! ! D32 D(3,1,11,14) -123.2018 -DE/DX = 0.0 ! ! D33 D(1,2,5,6) -171.9529 -DE/DX = 0.0 ! ! D34 D(1,2,5,7) 33.2814 -DE/DX = 0.0 ! ! D35 D(1,2,5,16) -55.0049 -DE/DX = 0.0 ! ! D36 D(4,2,5,6) -5.3988 -DE/DX = 0.0 ! ! D37 D(4,2,5,7) -160.1645 -DE/DX = 0.0 ! ! D38 D(4,2,5,16) 111.5491 -DE/DX = 0.0 ! ! D39 D(1,2,14,6) 159.8956 -DE/DX = 0.0 ! ! D40 D(1,2,14,7) 101.5077 -DE/DX = 0.0 ! ! D41 D(1,2,14,11) 0.2222 -DE/DX = 0.0 ! ! D42 D(1,2,14,16) 125.0275 -DE/DX = 0.0 ! ! D43 D(4,2,14,6) -76.7009 -DE/DX = 0.0 ! ! D44 D(4,2,14,7) -135.0888 -DE/DX = 0.0 ! ! D45 D(4,2,14,11) 123.6257 -DE/DX = 0.0 ! ! D46 D(4,2,14,16) -111.569 -DE/DX = 0.0 ! ! D47 D(2,5,7,11) -76.0466 -DE/DX = 0.0 ! ! D48 D(6,5,7,11) 127.9296 -DE/DX = 0.0 ! ! D49 D(15,5,7,11) 30.6722 -DE/DX = 0.0 ! ! D50 D(16,5,7,11) 46.2948 -DE/DX = 0.0 ! ! D51 D(14,5,15,2) -111.2393 -DE/DX = 0.0 ! ! D52 D(5,7,11,1) 62.1717 -DE/DX = 0.0 ! ! D53 D(5,7,11,8) 95.2993 -DE/DX = 0.0 ! ! D54 D(5,7,11,9) 102.5974 -DE/DX = 0.0 ! ! D55 D(5,7,11,10) 122.8661 -DE/DX = 0.0 ! ! D56 D(5,7,11,12) -178.0404 -DE/DX = 0.0 ! ! D57 D(5,7,11,13) 39.9797 -DE/DX = 0.0 ! ! D58 D(11,8,13,1) 110.8139 -DE/DX = 0.0 ! ! D59 D(1,11,14,2) -0.1097 -DE/DX = 0.0 ! ! D60 D(1,11,14,5) -21.7431 -DE/DX = 0.0 ! ! D61 D(1,11,14,6) -19.5394 -DE/DX = 0.0 ! ! D62 D(1,11,14,15) 82.0577 -DE/DX = 0.0 ! ! D63 D(1,11,14,16) -124.3963 -DE/DX = 0.0 ! ! D64 D(8,11,14,2) 21.3336 -DE/DX = 0.0 ! ! D65 D(8,11,14,5) -0.2999 -DE/DX = 0.0 ! ! D66 D(8,11,14,6) 1.9039 -DE/DX = 0.0 ! ! D67 D(8,11,14,15) 103.5009 -DE/DX = 0.0 ! ! D68 D(8,11,14,16) -102.953 -DE/DX = 0.0 ! ! D69 D(9,11,14,2) 18.8417 -DE/DX = 0.0 ! ! D70 D(9,11,14,5) -2.7917 -DE/DX = 0.0 ! ! D71 D(9,11,14,6) -0.5879 -DE/DX = 0.0 ! ! D72 D(9,11,14,15) 101.0091 -DE/DX = 0.0 ! ! D73 D(9,11,14,16) -105.4449 -DE/DX = 0.0 ! ! D74 D(10,11,14,2) 46.5855 -DE/DX = 0.0 ! ! D75 D(10,11,14,5) 24.952 -DE/DX = 0.0 ! ! D76 D(10,11,14,6) 27.1558 -DE/DX = 0.0 ! ! D77 D(10,11,14,15) 128.7528 -DE/DX = 0.0 ! ! D78 D(10,11,14,16) -77.7011 -DE/DX = 0.0 ! ! D79 D(12,11,14,2) 124.1393 -DE/DX = 0.0 ! ! D80 D(12,11,14,5) 102.5059 -DE/DX = 0.0 ! ! D81 D(12,11,14,6) 104.7097 -DE/DX = 0.0 ! ! D82 D(12,11,14,15) -153.6933 -DE/DX = 0.0 ! ! D83 D(12,11,14,16) -0.1473 -DE/DX = 0.0 ! ! D84 D(13,11,14,2) -82.3253 -DE/DX = 0.0 ! ! D85 D(13,11,14,5) -103.9587 -DE/DX = 0.0 ! ! D86 D(13,11,14,6) -101.755 -DE/DX = 0.0 ! ! D87 D(13,11,14,15) -0.158 -DE/DX = 0.0 ! ! D88 D(13,11,14,16) 153.3881 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.320296 -0.643686 -0.300176 2 6 0 1.264921 0.749625 -0.294474 3 1 0 1.871297 -1.127956 -1.085272 4 1 0 1.776023 1.282553 -1.075011 5 6 0 0.374916 1.426717 0.496974 6 1 0 0.261898 2.489622 0.389464 7 1 0 0.089023 1.041772 1.454385 8 6 0 0.488001 -1.395883 0.486157 9 1 0 0.458689 -2.463329 0.368704 10 1 0 0.174279 -1.043521 1.447401 11 6 0 -1.501181 -0.746888 -0.224256 12 1 0 -1.983960 -1.298835 0.560127 13 1 0 -1.379658 -1.277453 -1.146360 14 6 0 -1.554479 0.627961 -0.224000 15 1 0 -1.471835 1.166466 -1.145807 16 1 0 -2.080424 1.140884 0.559082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394423 0.000000 3 H 1.074473 2.125644 0.000000 4 H 2.125665 1.074465 2.412412 0.000000 5 C 2.411589 1.370019 3.356935 2.110693 0.000000 6 H 3.378377 2.121653 4.225148 2.427813 1.074289 7 H 2.726773 2.127580 3.786037 3.049884 1.070772 8 C 1.369976 2.411678 2.110611 3.357121 2.824885 9 H 2.121525 3.378296 2.427494 4.225081 3.893061 10 H 2.127734 2.727453 3.049825 3.786657 2.654363 11 C 2.824385 3.145759 3.501453 3.947465 2.960485 12 H 3.476702 3.934687 4.195181 4.845071 3.605124 13 H 2.899559 3.439266 3.254964 4.064116 3.618233 14 C 3.144395 2.822903 3.944740 3.499279 2.209158 15 H 3.433328 2.896266 4.055190 3.250703 2.485347 16 H 3.935469 3.474618 4.844340 4.190765 2.472701 6 7 8 9 10 6 H 0.000000 7 H 1.805606 0.000000 8 C 3.893278 2.653076 0.000000 9 H 4.956902 3.687966 1.074289 0.000000 10 H 3.689174 2.087047 1.070780 1.805638 0.000000 11 C 3.736321 2.923336 2.209689 2.671865 2.385287 12 H 4.407427 3.251984 2.474971 2.712789 2.347431 13 H 4.386834 3.781495 2.483402 2.661060 3.032662 14 C 2.672329 2.385229 2.961754 3.736337 2.928487 15 H 2.667139 3.035264 3.615231 4.381333 3.783974 16 H 2.708198 2.349020 3.610721 4.412900 3.262579 11 12 13 14 15 11 C 0.000000 12 H 1.073768 0.000000 13 H 1.070767 1.810452 0.000000 14 C 1.375881 2.124112 2.124126 0.000000 15 H 2.123921 3.041413 2.445657 1.070769 0.000000 16 H 2.124340 2.441625 3.041045 1.073744 1.810436 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 1.293540 -0.696775 -0.291415 2 6 0 1.293442 0.697648 -0.290076 3 1 0 1.828470 -1.204963 -1.072495 4 1 0 1.828828 1.207448 -1.069782 5 6 0 0.427396 1.411966 0.495205 6 1 0 0.357114 2.478174 0.384036 7 1 0 0.122103 1.041657 1.452399 8 6 0 0.428493 -1.412917 0.493231 9 1 0 0.357404 -2.478725 0.378788 10 1 0 0.124618 -1.045389 1.451956 11 6 0 -1.530128 -0.687794 -0.228382 12 1 0 -2.037985 -1.217709 0.555358 13 1 0 -1.425545 -1.225642 -1.148341 14 6 0 -1.528856 0.688081 -0.232426 15 1 0 -1.420722 1.219999 -1.155419 16 1 0 -2.037606 1.223900 0.546674 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4452978 3.6249118 2.3550561 ********************************************************************** 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 -- -11.17188 -11.17141 -11.16234 -11.16210 -11.15594 Alpha occ. eigenvalues -- -11.15553 -1.09755 -1.01490 -0.97893 -0.84877 Alpha occ. eigenvalues -- -0.79316 -0.71239 -0.67581 -0.63970 -0.59520 Alpha occ. eigenvalues -- -0.56717 -0.56497 -0.51452 -0.50037 -0.48111 Alpha occ. eigenvalues -- -0.47762 -0.30294 -0.30085 Alpha virt. eigenvalues -- 0.14241 0.17298 0.26626 0.28091 0.31646 Alpha virt. eigenvalues -- 0.32857 0.33398 0.33556 0.35653 0.39607 Alpha virt. eigenvalues -- 0.39624 0.43802 0.44668 0.49572 0.53394 Alpha virt. eigenvalues -- 0.60227 0.66372 0.83947 0.88190 0.92836 Alpha virt. eigenvalues -- 0.97467 1.00368 1.00715 1.02728 1.06614 Alpha virt. eigenvalues -- 1.08576 1.08637 1.10669 1.12711 1.18708 Alpha virt. eigenvalues -- 1.20789 1.30190 1.31997 1.32449 1.33318 Alpha virt. eigenvalues -- 1.37297 1.38086 1.39957 1.42616 1.44080 Alpha virt. eigenvalues -- 1.47228 1.52619 1.57286 1.63130 1.67563 Alpha virt. eigenvalues -- 1.78615 1.88060 1.92910 2.21303 2.29925 Alpha virt. eigenvalues -- 2.77286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237722 0.426792 0.406087 -0.038898 -0.101940 0.003348 2 C 0.426792 5.237772 -0.038917 0.406082 0.464792 -0.046091 3 H 0.406087 -0.038917 0.451177 -0.001633 0.002420 -0.000044 4 H -0.038898 0.406082 -0.001633 0.451157 -0.038994 -0.002544 5 C -0.101940 0.464792 0.002420 -0.038994 5.308140 0.391037 6 H 0.003348 -0.046091 -0.000044 -0.002544 0.391037 0.470276 7 H 0.000363 -0.053656 0.000042 0.001904 0.400334 -0.024168 8 C 0.464852 -0.101940 -0.038994 0.002421 -0.029681 0.000194 9 H -0.046111 0.003346 -0.002546 -0.000044 0.000194 -0.000001 10 H -0.053633 0.000363 0.001902 0.000042 -0.000052 -0.000035 11 C -0.028697 -0.023462 0.000681 -0.000029 -0.016203 0.000408 12 H 0.000497 0.000116 -0.000006 0.000000 0.001088 -0.000009 13 H -0.003451 0.000712 0.000067 0.000006 0.000845 -0.000011 14 C -0.023556 -0.028801 -0.000030 0.000676 0.057175 -0.005123 15 H 0.000726 -0.003441 0.000006 0.000069 -0.010050 -0.000220 16 H 0.000117 0.000486 0.000001 -0.000007 -0.010812 -0.000035 7 8 9 10 11 12 1 C 0.000363 0.464852 -0.046111 -0.053633 -0.028697 0.000497 2 C -0.053656 -0.101940 0.003346 0.000363 -0.023462 0.000116 3 H 0.000042 -0.038994 -0.002546 0.001902 0.000681 -0.000006 4 H 0.001904 0.002421 -0.000044 0.000042 -0.000029 0.000000 5 C 0.400334 -0.029681 0.000194 -0.000052 -0.016203 0.001088 6 H -0.024168 0.000194 -0.000001 -0.000035 0.000408 -0.000009 7 H 0.464900 -0.000043 -0.000035 0.004269 -0.004710 0.000163 8 C -0.000043 5.307992 0.391055 0.400315 0.057087 -0.010716 9 H -0.000035 0.391055 0.470292 -0.024167 -0.005132 -0.000034 10 H 0.004269 0.400315 -0.024167 0.464780 -0.018139 -0.001604 11 C -0.004710 0.057087 -0.005132 -0.018139 5.343828 0.392391 12 H 0.000163 -0.010716 -0.000034 -0.001604 0.392391 0.478702 13 H 0.000012 -0.010103 -0.000226 0.000588 0.396682 -0.024573 14 C -0.018195 -0.016117 0.000407 -0.004654 0.439432 -0.049531 15 H 0.000595 0.000839 -0.000011 0.000012 -0.046176 0.002169 16 H -0.001618 0.001090 -0.000009 0.000157 -0.049471 -0.002413 13 14 15 16 1 C -0.003451 -0.023556 0.000726 0.000117 2 C 0.000712 -0.028801 -0.003441 0.000486 3 H 0.000067 -0.000030 0.000006 0.000001 4 H 0.000006 0.000676 0.000069 -0.000007 5 C 0.000845 0.057175 -0.010050 -0.010812 6 H -0.000011 -0.005123 -0.000220 -0.000035 7 H 0.000012 -0.018195 0.000595 -0.001618 8 C -0.010103 -0.016117 0.000839 0.001090 9 H -0.000226 0.000407 -0.000011 -0.000009 10 H 0.000588 -0.004654 0.000012 0.000157 11 C 0.396682 0.439432 -0.046176 -0.049471 12 H -0.024573 -0.049531 0.002169 -0.002413 13 H 0.461657 -0.046149 -0.002518 0.002159 14 C -0.046149 5.343672 0.396603 0.392420 15 H -0.002518 0.396603 0.461753 -0.024550 16 H 0.002159 0.392420 -0.024550 0.478425 Mulliken atomic charges: 1 1 C -0.244216 2 C -0.244155 3 H 0.219787 4 H 0.219792 5 C -0.418293 6 H 0.213016 7 H 0.229843 8 C -0.418250 9 H 0.213021 10 H 0.229856 11 C -0.438489 12 H 0.213761 13 H 0.224304 14 C -0.438230 15 H 0.224195 16 H 0.214058 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024429 2 C -0.024364 5 C 0.024567 8 C 0.024627 11 C -0.000424 14 C 0.000023 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 597.1622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5719 Y= 0.0014 Z= 0.0646 Tot= 0.5756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4411 YY= -35.8786 ZZ= -37.4483 XY= 0.0010 XZ= -3.1331 YZ= 0.0029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8518 YY= 2.7107 ZZ= 1.1411 XY= 0.0010 XZ= -3.1331 YZ= 0.0029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5997 YYY= 0.0061 ZZZ= 0.4199 XYY= -1.5778 XXY= 0.0199 XXZ= -2.4851 XZZ= -1.1398 YZZ= -0.0078 YYZ= -1.1514 XYZ= -0.0051 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.0494 YYYY= -301.8320 ZZZZ= -99.5768 XXXY= -0.0080 XXXZ= -20.6222 YYYX= 0.0149 YYYZ= 0.0635 ZZZX= -4.3733 ZZZY= -0.0266 XXYY= -119.1674 XXZZ= -80.1933 YYZZ= -69.6689 XXYZ= 0.0083 YYXZ= -5.4937 ZZXY= 0.0062 N-N= 2.275653066001D+02 E-N=-9.934314188030D+02 KE= 2.311846930372D+02 1|1|UNPC-CHWS-275|FTS|RHF|3-21G|C6H10|AJG110|06-Mar-2013|0||# opt=(ts, modredundant,noeigen) freq hf/3-21g||DA_TS_opt_try3_frozen_part_2||0,1 |C,1.3202964893,-0.6436862255,-0.3001764825|C,1.2649206915,0.749624964 1,-0.2944741615|H,1.8712970691,-1.1279556207,-1.0852717833|H,1.7760229 585,1.2825526834,-1.0750111608|C,0.374915805,1.4267168816,0.4969743469 |H,0.2618982947,2.489621522,0.3894638094|H,0.0890231827,1.0417722399,1 .4543854952|C,0.488000687,-1.3958825004,0.4861565343|H,0.4586893033,-2 .4633289162,0.3687037108|H,0.1742785981,-1.0435214584,1.4474007361|C,- 1.501181442,-0.7468878899,-0.2242557286|H,-1.9839601969,-1.2988349775, 0.5601269952|H,-1.3796583082,-1.2774525937,-1.1463596734|C,-1.55447881 33,0.6279606473,-0.2239999499|H,-1.4718352311,1.1664661933,-1.14580689 88|H,-2.0804240178,1.1408838009,0.5590818208||Version=EM64W-G09RevC.01 |State=1-A|HF=-231.6032078|RMSD=7.449e-009|RMSF=2.089e-005|Dipole=-0.2 247418,-0.0084396,0.0264471|Quadrupole=-2.8777751,2.0082498,0.8695254, -0.1861554,-2.3107523,-0.0859458|PG=C01 [X(C6H10)]||@ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 06 16:56:18 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\ajg110\3rdyearlab\Physical\Diels-Alder TS\DA_TS_opt_try3_frozen_part_2.chk ---------------------------- DA_TS_opt_try3_frozen_part_2 ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.3202964893,-0.6436862255,-0.3001764825 C,0,1.2649206915,0.7496249641,-0.2944741615 H,0,1.8712970691,-1.1279556207,-1.0852717833 H,0,1.7760229585,1.2825526834,-1.0750111608 C,0,0.374915805,1.4267168816,0.4969743469 H,0,0.2618982947,2.489621522,0.3894638094 H,0,0.0890231827,1.0417722399,1.4543854952 C,0,0.488000687,-1.3958825004,0.4861565343 H,0,0.4586893033,-2.4633289162,0.3687037108 H,0,0.1742785981,-1.0435214584,1.4474007361 C,0,-1.501181442,-0.7468878899,-0.2242557286 H,0,-1.9839601969,-1.2988349775,0.5601269952 H,0,-1.3796583082,-1.2774525937,-1.1463596734 C,0,-1.5544788133,0.6279606473,-0.2239999499 H,0,-1.4718352311,1.1664661933,-1.1458068988 H,0,-2.0804240178,1.1408838009,0.5590818208 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0745 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.37 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.8244 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.8996 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0745 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.37 calculate D2E/DX2 analytically ! ! R8 R(2,14) 2.8229 calculate D2E/DX2 analytically ! ! R9 R(2,15) 2.8963 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0708 calculate D2E/DX2 analytically ! ! R12 R(5,14) 2.2092 calculate D2E/DX2 analytically ! ! R13 R(5,15) 2.4853 calculate D2E/DX2 analytically ! ! R14 R(5,16) 2.4727 calculate D2E/DX2 analytically ! ! R15 R(6,14) 2.6723 calculate D2E/DX2 analytically ! ! R16 R(7,11) 2.9233 calculate D2E/DX2 analytically ! ! R17 R(7,14) 2.3852 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.0743 calculate D2E/DX2 analytically ! ! R19 R(8,10) 1.0708 calculate D2E/DX2 analytically ! ! R20 R(8,11) 2.2097 calculate D2E/DX2 analytically ! ! R21 R(8,12) 2.475 calculate D2E/DX2 analytically ! ! R22 R(8,13) 2.4834 calculate D2E/DX2 analytically ! ! R23 R(9,11) 2.6719 calculate D2E/DX2 analytically ! ! R24 R(10,11) 2.3853 calculate D2E/DX2 analytically ! ! R25 R(11,12) 1.0738 calculate D2E/DX2 analytically ! ! R26 R(11,13) 1.0708 calculate D2E/DX2 analytically ! ! R27 R(11,14) 1.3759 calculate D2E/DX2 analytically ! ! R28 R(14,15) 1.0708 calculate D2E/DX2 analytically ! ! R29 R(14,16) 1.0737 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.2746 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4764 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 89.8126 calculate D2E/DX2 analytically ! ! A4 A(2,1,13) 100.5221 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 118.9126 calculate D2E/DX2 analytically ! ! A6 A(3,1,11) 121.0278 calculate D2E/DX2 analytically ! ! A7 A(3,1,13) 99.5415 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 118.2771 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 121.4657 calculate D2E/DX2 analytically ! ! A10 A(1,2,14) 89.811 calculate D2E/DX2 analytically ! ! A11 A(1,2,15) 100.3775 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 118.9172 calculate D2E/DX2 analytically ! ! A13 A(4,2,14) 120.9709 calculate D2E/DX2 analytically ! ! A14 A(4,2,15) 99.472 calculate D2E/DX2 analytically ! ! A15 A(2,5,6) 119.9678 calculate D2E/DX2 analytically ! ! A16 A(2,5,7) 120.8177 calculate D2E/DX2 analytically ! ! A17 A(2,5,16) 127.0455 calculate D2E/DX2 analytically ! ! A18 A(6,5,7) 114.6507 calculate D2E/DX2 analytically ! ! A19 A(6,5,15) 87.6665 calculate D2E/DX2 analytically ! ! A20 A(6,5,16) 90.7117 calculate D2E/DX2 analytically ! ! A21 A(7,5,15) 110.7917 calculate D2E/DX2 analytically ! ! A22 A(7,5,16) 70.7836 calculate D2E/DX2 analytically ! ! A23 A(15,5,16) 42.8328 calculate D2E/DX2 analytically ! ! A24 A(5,7,11) 81.4758 calculate D2E/DX2 analytically ! ! A25 A(1,8,9) 119.9592 calculate D2E/DX2 analytically ! ! A26 A(1,8,10) 120.8357 calculate D2E/DX2 analytically ! ! A27 A(1,8,12) 127.0428 calculate D2E/DX2 analytically ! ! A28 A(9,8,10) 114.6533 calculate D2E/DX2 analytically ! ! A29 A(9,8,12) 90.8582 calculate D2E/DX2 analytically ! ! A30 A(9,8,13) 87.4205 calculate D2E/DX2 analytically ! ! A31 A(10,8,12) 70.5878 calculate D2E/DX2 analytically ! ! A32 A(10,8,13) 110.7377 calculate D2E/DX2 analytically ! ! A33 A(12,8,13) 42.8308 calculate D2E/DX2 analytically ! ! A34 A(1,11,7) 56.6103 calculate D2E/DX2 analytically ! ! A35 A(1,11,9) 45.3054 calculate D2E/DX2 analytically ! ! A36 A(1,11,10) 47.2884 calculate D2E/DX2 analytically ! ! A37 A(1,11,12) 119.1808 calculate D2E/DX2 analytically ! ! A38 A(1,11,14) 90.1255 calculate D2E/DX2 analytically ! ! A39 A(7,11,8) 60.3571 calculate D2E/DX2 analytically ! ! A40 A(7,11,9) 82.3348 calculate D2E/DX2 analytically ! ! A41 A(7,11,10) 44.8929 calculate D2E/DX2 analytically ! ! A42 A(7,11,12) 98.0259 calculate D2E/DX2 analytically ! ! A43 A(7,11,13) 137.3863 calculate D2E/DX2 analytically ! ! A44 A(8,11,14) 109.1653 calculate D2E/DX2 analytically ! ! A45 A(9,11,10) 41.3526 calculate D2E/DX2 analytically ! ! A46 A(9,11,12) 80.6459 calculate D2E/DX2 analytically ! ! A47 A(9,11,13) 77.8513 calculate D2E/DX2 analytically ! ! A48 A(9,11,14) 132.0905 calculate D2E/DX2 analytically ! ! A49 A(10,11,12) 74.9266 calculate D2E/DX2 analytically ! ! A50 A(10,11,13) 117.5279 calculate D2E/DX2 analytically ! ! A51 A(10,11,14) 98.7049 calculate D2E/DX2 analytically ! ! A52 A(12,11,13) 115.1761 calculate D2E/DX2 analytically ! ! A53 A(12,11,14) 119.7417 calculate D2E/DX2 analytically ! ! A54 A(13,11,14) 119.9791 calculate D2E/DX2 analytically ! ! A55 A(2,14,6) 45.3199 calculate D2E/DX2 analytically ! ! A56 A(2,14,7) 47.3056 calculate D2E/DX2 analytically ! ! A57 A(2,14,11) 90.2506 calculate D2E/DX2 analytically ! ! A58 A(2,14,16) 119.1327 calculate D2E/DX2 analytically ! ! A59 A(5,14,11) 109.1186 calculate D2E/DX2 analytically ! ! A60 A(6,14,7) 41.3466 calculate D2E/DX2 analytically ! ! A61 A(6,14,11) 132.0542 calculate D2E/DX2 analytically ! ! A62 A(6,14,15) 78.1596 calculate D2E/DX2 analytically ! ! A63 A(6,14,16) 80.3708 calculate D2E/DX2 analytically ! ! A64 A(7,14,15) 117.732 calculate D2E/DX2 analytically ! ! A65 A(7,14,16) 75.0161 calculate D2E/DX2 analytically ! ! A66 A(11,14,15) 119.9595 calculate D2E/DX2 analytically ! ! A67 A(11,14,16) 119.7652 calculate D2E/DX2 analytically ! ! A68 A(15,14,16) 115.1765 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0399 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 166.5973 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,14) 125.591 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,15) 106.7272 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,4) -166.6936 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,5) -0.0564 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,14) -41.0627 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,15) -59.9265 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,4) -125.7392 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,5) 40.898 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,14) -0.1082 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,15) -18.972 calculate D2E/DX2 analytically ! ! D13 D(13,1,2,4) -106.9781 calculate D2E/DX2 analytically ! ! D14 D(13,1,2,5) 59.6591 calculate D2E/DX2 analytically ! ! D15 D(13,1,2,14) 18.6528 calculate D2E/DX2 analytically ! ! D16 D(13,1,2,15) -0.211 calculate D2E/DX2 analytically ! ! D17 D(2,1,8,9) 171.8585 calculate D2E/DX2 analytically ! ! D18 D(2,1,8,10) -33.3434 calculate D2E/DX2 analytically ! ! D19 D(2,1,8,12) 54.685 calculate D2E/DX2 analytically ! ! D20 D(3,1,8,9) 5.2876 calculate D2E/DX2 analytically ! ! D21 D(3,1,8,10) 160.0857 calculate D2E/DX2 analytically ! ! D22 D(3,1,8,12) -111.8859 calculate D2E/DX2 analytically ! ! D23 D(2,1,11,7) -44.6573 calculate D2E/DX2 analytically ! ! D24 D(2,1,11,9) -159.9601 calculate D2E/DX2 analytically ! ! D25 D(2,1,11,10) -101.5462 calculate D2E/DX2 analytically ! ! D26 D(2,1,11,12) -124.4883 calculate D2E/DX2 analytically ! ! D27 D(2,1,11,14) 0.2221 calculate D2E/DX2 analytically ! ! D28 D(3,1,11,7) -168.0811 calculate D2E/DX2 analytically ! ! D29 D(3,1,11,9) 76.616 calculate D2E/DX2 analytically ! ! D30 D(3,1,11,10) 135.03 calculate D2E/DX2 analytically ! ! D31 D(3,1,11,12) 112.0879 calculate D2E/DX2 analytically ! ! D32 D(3,1,11,14) -123.2018 calculate D2E/DX2 analytically ! ! D33 D(1,2,5,6) -171.9529 calculate D2E/DX2 analytically ! ! D34 D(1,2,5,7) 33.2814 calculate D2E/DX2 analytically ! ! D35 D(1,2,5,16) -55.0049 calculate D2E/DX2 analytically ! ! D36 D(4,2,5,6) -5.3988 calculate D2E/DX2 analytically ! ! D37 D(4,2,5,7) -160.1645 calculate D2E/DX2 analytically ! ! D38 D(4,2,5,16) 111.5491 calculate D2E/DX2 analytically ! ! D39 D(1,2,14,6) 159.8956 calculate D2E/DX2 analytically ! ! D40 D(1,2,14,7) 101.5077 calculate D2E/DX2 analytically ! ! D41 D(1,2,14,11) 0.2222 calculate D2E/DX2 analytically ! ! D42 D(1,2,14,16) 125.0275 calculate D2E/DX2 analytically ! ! D43 D(4,2,14,6) -76.7009 calculate D2E/DX2 analytically ! ! D44 D(4,2,14,7) -135.0888 calculate D2E/DX2 analytically ! ! D45 D(4,2,14,11) 123.6257 calculate D2E/DX2 analytically ! ! D46 D(4,2,14,16) -111.569 calculate D2E/DX2 analytically ! ! D47 D(2,5,7,11) -76.0466 calculate D2E/DX2 analytically ! ! D48 D(6,5,7,11) 127.9296 calculate D2E/DX2 analytically ! ! D49 D(15,5,7,11) 30.6722 calculate D2E/DX2 analytically ! ! D50 D(16,5,7,11) 46.2948 calculate D2E/DX2 analytically ! ! D51 D(14,5,15,2) -111.2393 calculate D2E/DX2 analytically ! ! D52 D(5,7,11,1) 62.1717 calculate D2E/DX2 analytically ! ! D53 D(5,7,11,8) 95.2993 calculate D2E/DX2 analytically ! ! D54 D(5,7,11,9) 102.5974 calculate D2E/DX2 analytically ! ! D55 D(5,7,11,10) 122.8661 calculate D2E/DX2 analytically ! ! D56 D(5,7,11,12) -178.0404 calculate D2E/DX2 analytically ! ! D57 D(5,7,11,13) 39.9797 calculate D2E/DX2 analytically ! ! D58 D(11,8,13,1) 110.8139 calculate D2E/DX2 analytically ! ! D59 D(1,11,14,2) -0.1097 calculate D2E/DX2 analytically ! ! D60 D(1,11,14,5) -21.7431 calculate D2E/DX2 analytically ! ! D61 D(1,11,14,6) -19.5394 calculate D2E/DX2 analytically ! ! D62 D(1,11,14,15) 82.0577 calculate D2E/DX2 analytically ! ! D63 D(1,11,14,16) -124.3963 calculate D2E/DX2 analytically ! ! D64 D(8,11,14,2) 21.3336 calculate D2E/DX2 analytically ! ! D65 D(8,11,14,5) -0.2999 calculate D2E/DX2 analytically ! ! D66 D(8,11,14,6) 1.9039 calculate D2E/DX2 analytically ! ! D67 D(8,11,14,15) 103.5009 calculate D2E/DX2 analytically ! ! D68 D(8,11,14,16) -102.953 calculate D2E/DX2 analytically ! ! D69 D(9,11,14,2) 18.8417 calculate D2E/DX2 analytically ! ! D70 D(9,11,14,5) -2.7917 calculate D2E/DX2 analytically ! ! D71 D(9,11,14,6) -0.5879 calculate D2E/DX2 analytically ! ! D72 D(9,11,14,15) 101.0091 calculate D2E/DX2 analytically ! ! D73 D(9,11,14,16) -105.4449 calculate D2E/DX2 analytically ! ! D74 D(10,11,14,2) 46.5855 calculate D2E/DX2 analytically ! ! D75 D(10,11,14,5) 24.952 calculate D2E/DX2 analytically ! ! D76 D(10,11,14,6) 27.1558 calculate D2E/DX2 analytically ! ! D77 D(10,11,14,15) 128.7528 calculate D2E/DX2 analytically ! ! D78 D(10,11,14,16) -77.7011 calculate D2E/DX2 analytically ! ! D79 D(12,11,14,2) 124.1393 calculate D2E/DX2 analytically ! ! D80 D(12,11,14,5) 102.5059 calculate D2E/DX2 analytically ! ! D81 D(12,11,14,6) 104.7097 calculate D2E/DX2 analytically ! ! D82 D(12,11,14,15) -153.6933 calculate D2E/DX2 analytically ! ! D83 D(12,11,14,16) -0.1473 calculate D2E/DX2 analytically ! ! D84 D(13,11,14,2) -82.3253 calculate D2E/DX2 analytically ! ! D85 D(13,11,14,5) -103.9587 calculate D2E/DX2 analytically ! ! D86 D(13,11,14,6) -101.755 calculate D2E/DX2 analytically ! ! D87 D(13,11,14,15) -0.158 calculate D2E/DX2 analytically ! ! D88 D(13,11,14,16) 153.3881 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.320296 -0.643686 -0.300176 2 6 0 1.264921 0.749625 -0.294474 3 1 0 1.871297 -1.127956 -1.085272 4 1 0 1.776023 1.282553 -1.075011 5 6 0 0.374916 1.426717 0.496974 6 1 0 0.261898 2.489622 0.389464 7 1 0 0.089023 1.041772 1.454385 8 6 0 0.488001 -1.395883 0.486157 9 1 0 0.458689 -2.463329 0.368704 10 1 0 0.174279 -1.043521 1.447401 11 6 0 -1.501181 -0.746888 -0.224256 12 1 0 -1.983960 -1.298835 0.560127 13 1 0 -1.379658 -1.277453 -1.146360 14 6 0 -1.554479 0.627961 -0.224000 15 1 0 -1.471835 1.166466 -1.145807 16 1 0 -2.080424 1.140884 0.559082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394423 0.000000 3 H 1.074473 2.125644 0.000000 4 H 2.125665 1.074465 2.412412 0.000000 5 C 2.411589 1.370019 3.356935 2.110693 0.000000 6 H 3.378377 2.121653 4.225148 2.427813 1.074289 7 H 2.726773 2.127580 3.786037 3.049884 1.070772 8 C 1.369976 2.411678 2.110611 3.357121 2.824885 9 H 2.121525 3.378296 2.427494 4.225081 3.893061 10 H 2.127734 2.727453 3.049825 3.786657 2.654363 11 C 2.824385 3.145759 3.501453 3.947465 2.960485 12 H 3.476702 3.934687 4.195181 4.845071 3.605124 13 H 2.899559 3.439266 3.254964 4.064116 3.618233 14 C 3.144395 2.822903 3.944740 3.499279 2.209158 15 H 3.433328 2.896266 4.055190 3.250703 2.485347 16 H 3.935469 3.474618 4.844340 4.190765 2.472701 6 7 8 9 10 6 H 0.000000 7 H 1.805606 0.000000 8 C 3.893278 2.653076 0.000000 9 H 4.956902 3.687966 1.074289 0.000000 10 H 3.689174 2.087047 1.070780 1.805638 0.000000 11 C 3.736321 2.923336 2.209689 2.671865 2.385287 12 H 4.407427 3.251984 2.474971 2.712789 2.347431 13 H 4.386834 3.781495 2.483402 2.661060 3.032662 14 C 2.672329 2.385229 2.961754 3.736337 2.928487 15 H 2.667139 3.035264 3.615231 4.381333 3.783974 16 H 2.708198 2.349020 3.610721 4.412900 3.262579 11 12 13 14 15 11 C 0.000000 12 H 1.073768 0.000000 13 H 1.070767 1.810452 0.000000 14 C 1.375881 2.124112 2.124126 0.000000 15 H 2.123921 3.041413 2.445657 1.070769 0.000000 16 H 2.124340 2.441625 3.041045 1.073744 1.810436 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 1.293540 -0.696775 -0.291415 2 6 0 1.293442 0.697648 -0.290076 3 1 0 1.828470 -1.204963 -1.072495 4 1 0 1.828828 1.207448 -1.069782 5 6 0 0.427396 1.411966 0.495205 6 1 0 0.357114 2.478174 0.384036 7 1 0 0.122103 1.041657 1.452399 8 6 0 0.428493 -1.412917 0.493231 9 1 0 0.357404 -2.478725 0.378788 10 1 0 0.124618 -1.045389 1.451956 11 6 0 -1.530128 -0.687794 -0.228382 12 1 0 -2.037985 -1.217709 0.555358 13 1 0 -1.425545 -1.225642 -1.148341 14 6 0 -1.528856 0.688081 -0.232426 15 1 0 -1.420722 1.219999 -1.155419 16 1 0 -2.037606 1.223900 0.546674 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4452978 3.6249118 2.3550561 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5653066001 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\ajg110\3rdyearlab\Physical\Diels-Alder TS\DA_TS_opt_try3_frozen_part_2.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603207814 A.U. after 1 cycles Convg = 0.1826D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.90D+01 3.38D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.86D+00 4.43D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.33D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.10D-03 3.08D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.71D-04 5.85D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.04D-05 2.16D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.48D-06 5.84D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.97D-08 4.05D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-09 1.06D-05. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-11 2.25D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 8.06D-13 1.82D-07. Inverted reduced A of dimension 32 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-02 1.01D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-03 1.64D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-05 1.19D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 7.78D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-10 4.50D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-12 2.67D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-14 1.55D-08. Inverted reduced A of dimension 300 with in-core refinement. Isotropic polarizability for W= 0.000000 61.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.17188 -11.17141 -11.16234 -11.16210 -11.15594 Alpha occ. eigenvalues -- -11.15553 -1.09755 -1.01490 -0.97893 -0.84877 Alpha occ. eigenvalues -- -0.79316 -0.71239 -0.67581 -0.63970 -0.59520 Alpha occ. eigenvalues -- -0.56717 -0.56497 -0.51452 -0.50037 -0.48111 Alpha occ. eigenvalues -- -0.47762 -0.30294 -0.30085 Alpha virt. eigenvalues -- 0.14241 0.17298 0.26626 0.28091 0.31646 Alpha virt. eigenvalues -- 0.32857 0.33398 0.33556 0.35653 0.39607 Alpha virt. eigenvalues -- 0.39624 0.43802 0.44668 0.49572 0.53394 Alpha virt. eigenvalues -- 0.60227 0.66372 0.83947 0.88190 0.92836 Alpha virt. eigenvalues -- 0.97467 1.00368 1.00715 1.02728 1.06614 Alpha virt. eigenvalues -- 1.08576 1.08637 1.10669 1.12711 1.18708 Alpha virt. eigenvalues -- 1.20789 1.30190 1.31997 1.32449 1.33318 Alpha virt. eigenvalues -- 1.37297 1.38086 1.39957 1.42616 1.44080 Alpha virt. eigenvalues -- 1.47228 1.52619 1.57286 1.63130 1.67563 Alpha virt. eigenvalues -- 1.78615 1.88060 1.92910 2.21303 2.29925 Alpha virt. eigenvalues -- 2.77286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237722 0.426792 0.406087 -0.038898 -0.101940 0.003348 2 C 0.426792 5.237772 -0.038917 0.406082 0.464792 -0.046091 3 H 0.406087 -0.038917 0.451177 -0.001633 0.002420 -0.000044 4 H -0.038898 0.406082 -0.001633 0.451157 -0.038994 -0.002544 5 C -0.101940 0.464792 0.002420 -0.038994 5.308140 0.391037 6 H 0.003348 -0.046091 -0.000044 -0.002544 0.391037 0.470276 7 H 0.000363 -0.053656 0.000042 0.001904 0.400334 -0.024168 8 C 0.464852 -0.101940 -0.038994 0.002421 -0.029681 0.000194 9 H -0.046111 0.003346 -0.002546 -0.000044 0.000194 -0.000001 10 H -0.053633 0.000363 0.001902 0.000042 -0.000052 -0.000035 11 C -0.028697 -0.023462 0.000681 -0.000029 -0.016203 0.000408 12 H 0.000497 0.000116 -0.000006 0.000000 0.001088 -0.000009 13 H -0.003451 0.000712 0.000067 0.000006 0.000845 -0.000011 14 C -0.023556 -0.028801 -0.000030 0.000676 0.057175 -0.005123 15 H 0.000726 -0.003441 0.000006 0.000069 -0.010050 -0.000220 16 H 0.000117 0.000486 0.000001 -0.000007 -0.010812 -0.000035 7 8 9 10 11 12 1 C 0.000363 0.464852 -0.046111 -0.053633 -0.028697 0.000497 2 C -0.053656 -0.101940 0.003346 0.000363 -0.023462 0.000116 3 H 0.000042 -0.038994 -0.002546 0.001902 0.000681 -0.000006 4 H 0.001904 0.002421 -0.000044 0.000042 -0.000029 0.000000 5 C 0.400334 -0.029681 0.000194 -0.000052 -0.016203 0.001088 6 H -0.024168 0.000194 -0.000001 -0.000035 0.000408 -0.000009 7 H 0.464900 -0.000043 -0.000035 0.004269 -0.004710 0.000163 8 C -0.000043 5.307992 0.391055 0.400315 0.057087 -0.010716 9 H -0.000035 0.391055 0.470292 -0.024167 -0.005132 -0.000034 10 H 0.004269 0.400315 -0.024167 0.464780 -0.018139 -0.001604 11 C -0.004710 0.057087 -0.005132 -0.018139 5.343828 0.392391 12 H 0.000163 -0.010716 -0.000034 -0.001604 0.392391 0.478702 13 H 0.000012 -0.010103 -0.000226 0.000588 0.396682 -0.024573 14 C -0.018195 -0.016117 0.000407 -0.004654 0.439432 -0.049531 15 H 0.000595 0.000839 -0.000011 0.000012 -0.046176 0.002169 16 H -0.001618 0.001090 -0.000009 0.000157 -0.049471 -0.002413 13 14 15 16 1 C -0.003451 -0.023556 0.000726 0.000117 2 C 0.000712 -0.028801 -0.003441 0.000486 3 H 0.000067 -0.000030 0.000006 0.000001 4 H 0.000006 0.000676 0.000069 -0.000007 5 C 0.000845 0.057175 -0.010050 -0.010812 6 H -0.000011 -0.005123 -0.000220 -0.000035 7 H 0.000012 -0.018195 0.000595 -0.001618 8 C -0.010103 -0.016117 0.000839 0.001090 9 H -0.000226 0.000407 -0.000011 -0.000009 10 H 0.000588 -0.004654 0.000012 0.000157 11 C 0.396682 0.439432 -0.046176 -0.049471 12 H -0.024573 -0.049531 0.002169 -0.002413 13 H 0.461657 -0.046149 -0.002518 0.002159 14 C -0.046149 5.343672 0.396603 0.392420 15 H -0.002518 0.396603 0.461753 -0.024550 16 H 0.002159 0.392420 -0.024550 0.478425 Mulliken atomic charges: 1 1 C -0.244216 2 C -0.244155 3 H 0.219787 4 H 0.219792 5 C -0.418293 6 H 0.213016 7 H 0.229843 8 C -0.418250 9 H 0.213021 10 H 0.229856 11 C -0.438489 12 H 0.213761 13 H 0.224304 14 C -0.438230 15 H 0.224195 16 H 0.214058 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024429 2 C -0.024364 5 C 0.024567 8 C 0.024627 11 C -0.000424 14 C 0.000023 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.109296 2 C -0.109136 3 H 0.029476 4 H 0.029504 5 C 0.065706 6 H 0.016481 7 H 0.012439 8 C 0.065915 9 H 0.016385 10 H 0.012687 11 C -0.048511 12 H 0.023719 13 H 0.009306 14 C -0.047782 15 H 0.008915 16 H 0.024192 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.079820 2 C -0.079632 3 H 0.000000 4 H 0.000000 5 C 0.094626 6 H 0.000000 7 H 0.000000 8 C 0.094987 9 H 0.000000 10 H 0.000000 11 C -0.015487 12 H 0.000000 13 H 0.000000 14 C -0.014675 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 597.1622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5719 Y= 0.0014 Z= 0.0646 Tot= 0.5756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4411 YY= -35.8786 ZZ= -37.4483 XY= 0.0010 XZ= -3.1331 YZ= 0.0029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8518 YY= 2.7107 ZZ= 1.1411 XY= 0.0010 XZ= -3.1331 YZ= 0.0029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5997 YYY= 0.0061 ZZZ= 0.4199 XYY= -1.5778 XXY= 0.0199 XXZ= -2.4851 XZZ= -1.1398 YZZ= -0.0078 YYZ= -1.1514 XYZ= -0.0051 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.0494 YYYY= -301.8320 ZZZZ= -99.5768 XXXY= -0.0080 XXXZ= -20.6222 YYYX= 0.0149 YYYZ= 0.0635 ZZZX= -4.3733 ZZZY= -0.0266 XXYY= -119.1674 XXZZ= -80.1933 YYZZ= -69.6689 XXYZ= 0.0083 YYXZ= -5.4937 ZZXY= 0.0062 N-N= 2.275653066001D+02 E-N=-9.934314187949D+02 KE= 2.311846930122D+02 Exact polarizability: 65.851 0.011 73.834 -7.848 0.002 45.332 Approx polarizability: 63.448 0.016 72.911 -9.118 -0.007 42.213 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -818.4317 -4.9827 -4.6235 -2.3887 0.0002 0.0004 Low frequencies --- 0.0004 166.3846 284.3321 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -818.4317 166.3845 284.3321 Red. masses -- 7.0068 2.0103 4.4032 Frc consts -- 2.7653 0.0328 0.2097 IR Inten -- 9.3489 0.6927 1.1457 Raman Activ -- 185.8723 0.1525 5.9236 Depolar (P) -- 0.4423 0.7496 0.7500 Depolar (U) -- 0.6133 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.10 0.04 0.01 0.02 -0.05 -0.12 0.05 -0.06 2 6 -0.02 0.10 0.04 -0.01 0.02 0.05 0.12 0.05 0.06 3 1 -0.12 0.00 -0.09 0.00 0.09 -0.10 -0.23 0.02 -0.12 4 1 -0.12 0.00 -0.09 0.00 0.09 0.10 0.23 0.02 0.11 5 6 0.33 0.09 0.08 -0.05 -0.04 0.06 0.24 0.15 0.09 6 1 0.11 0.06 0.02 -0.05 -0.03 0.14 0.35 0.16 0.11 7 1 -0.24 -0.08 -0.18 -0.10 -0.12 0.02 0.06 0.12 0.02 8 6 0.33 -0.09 0.08 0.05 -0.04 -0.06 -0.24 0.15 -0.09 9 1 0.11 -0.06 0.02 0.05 -0.03 -0.14 -0.35 0.16 -0.11 10 1 -0.24 0.08 -0.18 0.10 -0.12 -0.02 -0.06 0.12 -0.02 11 6 -0.32 0.14 -0.11 -0.07 0.02 0.17 0.06 -0.19 0.07 12 1 0.19 -0.04 0.09 -0.04 0.27 0.36 0.03 -0.13 0.10 13 1 0.20 -0.02 0.05 -0.21 -0.23 0.30 -0.04 -0.26 0.09 14 6 -0.32 -0.14 -0.11 0.07 0.02 -0.17 -0.05 -0.19 -0.07 15 1 0.19 0.02 0.05 0.21 -0.23 -0.30 0.05 -0.26 -0.09 16 1 0.20 0.04 0.09 0.04 0.27 -0.36 -0.03 -0.13 -0.11 4 5 6 A A A Frequencies -- 324.5588 427.0702 476.4697 Red. masses -- 2.7562 2.5601 2.6348 Frc consts -- 0.1711 0.2751 0.3524 IR Inten -- 0.5667 0.2501 2.9997 Raman Activ -- 10.2343 8.2634 7.0728 Depolar (P) -- 0.6212 0.7171 0.7500 Depolar (U) -- 0.7664 0.8352 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.09 -0.10 0.00 0.06 0.05 0.05 0.07 2 6 0.16 0.00 0.09 -0.10 0.00 0.06 -0.05 0.05 -0.07 3 1 0.37 0.03 0.22 -0.16 0.12 -0.07 0.21 0.02 0.21 4 1 0.37 -0.03 0.22 -0.16 -0.12 -0.07 -0.21 0.02 -0.21 5 6 -0.04 0.04 -0.16 0.01 0.22 -0.03 0.04 0.03 0.03 6 1 -0.03 0.03 -0.28 0.04 0.20 -0.33 -0.14 0.01 -0.05 7 1 -0.13 0.14 -0.15 0.00 0.47 0.06 0.30 0.05 0.13 8 6 -0.04 -0.04 -0.16 0.01 -0.22 -0.03 -0.04 0.03 -0.03 9 1 -0.03 -0.03 -0.28 0.04 -0.19 -0.33 0.14 0.01 0.05 10 1 -0.14 -0.14 -0.15 0.00 -0.47 0.06 -0.30 0.05 -0.13 11 6 -0.11 0.00 0.07 0.08 0.00 0.01 -0.22 -0.08 -0.06 12 1 0.00 0.00 0.15 0.05 0.01 -0.01 -0.29 -0.01 -0.06 13 1 -0.26 0.00 0.05 0.09 0.01 0.01 -0.33 -0.06 -0.08 14 6 -0.11 0.00 0.07 0.08 0.00 0.01 0.22 -0.08 0.06 15 1 -0.27 0.00 0.05 0.09 -0.01 0.01 0.33 -0.07 0.09 16 1 0.00 0.00 0.15 0.05 -0.01 -0.01 0.29 -0.01 0.05 7 8 9 A A A Frequencies -- 567.5427 668.8739 730.7778 Red. masses -- 2.6466 2.0083 1.1031 Frc consts -- 0.5023 0.5294 0.3471 IR Inten -- 0.5505 0.2300 4.1105 Raman Activ -- 6.5086 1.1981 15.1538 Depolar (P) -- 0.7500 0.7500 0.5992 Depolar (U) -- 0.8571 0.8571 0.7494 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.14 -0.11 0.11 0.10 -0.02 0.00 0.02 2 6 -0.13 0.00 -0.14 0.11 0.11 -0.10 -0.02 0.00 0.02 3 1 0.37 -0.05 0.34 -0.24 0.02 0.07 -0.04 0.00 0.01 4 1 -0.37 -0.05 -0.34 0.24 0.02 -0.07 -0.04 0.00 0.01 5 6 0.09 -0.02 0.09 0.02 -0.07 -0.07 0.00 0.00 0.01 6 1 -0.01 -0.03 0.15 -0.11 -0.04 0.33 0.00 0.00 0.05 7 1 0.28 -0.14 0.10 0.06 -0.47 -0.22 -0.05 -0.04 -0.02 8 6 -0.09 -0.02 -0.09 -0.02 -0.07 0.07 0.00 0.00 0.01 9 1 0.01 -0.03 -0.15 0.11 -0.04 -0.33 0.00 0.00 0.06 10 1 -0.28 -0.14 -0.10 -0.06 -0.47 0.22 -0.05 0.05 -0.02 11 6 0.13 0.04 0.06 0.00 0.00 0.00 0.03 0.01 -0.05 12 1 0.14 0.05 0.08 -0.03 -0.01 -0.03 0.45 0.09 0.27 13 1 0.09 0.00 0.08 0.03 0.00 0.00 -0.43 -0.09 -0.05 14 6 -0.12 0.04 -0.06 0.00 0.00 0.00 0.04 -0.01 -0.05 15 1 -0.09 0.00 -0.08 -0.03 0.00 0.00 -0.43 0.09 -0.05 16 1 -0.14 0.05 -0.08 0.03 -0.01 0.03 0.45 -0.08 0.27 10 11 12 A A A Frequencies -- 789.5410 867.9637 896.4083 Red. masses -- 1.2067 1.2973 1.4425 Frc consts -- 0.4432 0.5758 0.6829 IR Inten -- 45.8240 0.7277 1.1338 Raman Activ -- 9.6480 107.5866 4.5706 Depolar (P) -- 0.6668 0.2148 0.7496 Depolar (U) -- 0.8001 0.3536 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.04 -0.04 -0.04 0.01 0.11 -0.03 0.05 2 6 -0.06 -0.01 -0.04 -0.04 0.04 0.01 -0.11 -0.03 -0.05 3 1 0.37 -0.04 0.28 0.04 -0.04 0.07 -0.09 0.01 -0.12 4 1 0.37 0.04 0.28 0.04 0.04 0.07 0.09 0.01 0.12 5 6 0.01 0.05 0.00 -0.02 -0.02 -0.05 -0.02 0.04 -0.02 6 1 0.36 0.11 0.29 -0.24 -0.04 -0.04 0.44 0.11 0.32 7 1 -0.14 -0.09 -0.11 -0.32 -0.17 -0.21 -0.29 -0.13 -0.18 8 6 0.01 -0.05 0.00 -0.02 0.02 -0.05 0.02 0.04 0.02 9 1 0.36 -0.11 0.29 -0.24 0.04 -0.03 -0.44 0.11 -0.32 10 1 -0.14 0.09 -0.11 -0.32 0.17 -0.21 0.29 -0.13 0.18 11 6 0.01 -0.01 0.01 0.05 0.06 0.04 -0.04 -0.02 -0.01 12 1 -0.06 0.01 -0.02 0.27 -0.09 0.07 -0.11 -0.02 -0.05 13 1 -0.02 0.00 0.00 0.38 0.06 0.09 0.01 0.02 -0.03 14 6 0.01 0.01 0.01 0.05 -0.06 0.04 0.04 -0.02 0.01 15 1 -0.02 0.00 0.00 0.38 -0.06 0.09 0.00 0.02 0.03 16 1 -0.06 -0.01 -0.02 0.27 0.09 0.07 0.11 -0.01 0.06 13 14 15 A A A Frequencies -- 966.5527 1045.2481 1090.3758 Red. masses -- 1.0262 1.7375 1.2145 Frc consts -- 0.5648 1.1184 0.8507 IR Inten -- 0.4610 16.8411 18.7845 Raman Activ -- 7.3685 11.2800 6.5055 Depolar (P) -- 0.6247 0.0495 0.1015 Depolar (U) -- 0.7690 0.0943 0.1843 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.07 -0.10 -0.01 0.02 0.03 0.06 2 6 0.00 0.01 0.00 0.07 0.10 -0.01 0.02 -0.03 0.06 3 1 0.02 -0.01 0.01 -0.07 -0.01 -0.18 -0.35 0.14 -0.26 4 1 0.02 0.01 0.01 -0.07 0.01 -0.18 -0.35 -0.14 -0.26 5 6 0.00 0.00 0.00 -0.04 0.13 0.00 -0.01 -0.02 -0.06 6 1 -0.06 -0.01 -0.02 -0.33 0.15 0.43 0.39 0.03 0.19 7 1 -0.04 -0.01 -0.03 0.10 -0.27 -0.10 -0.23 -0.10 -0.17 8 6 0.00 0.00 0.00 -0.04 -0.13 0.00 -0.01 0.02 -0.06 9 1 -0.06 0.01 -0.02 -0.33 -0.15 0.42 0.38 -0.03 0.18 10 1 -0.04 0.01 -0.02 0.10 0.27 -0.10 -0.23 0.10 -0.17 11 6 0.01 0.01 -0.02 0.01 -0.01 0.01 0.01 0.00 0.02 12 1 -0.18 0.43 0.15 -0.10 0.01 -0.04 -0.07 0.02 -0.02 13 1 0.09 -0.42 0.25 -0.10 0.04 -0.04 0.01 0.00 0.02 14 6 0.01 -0.01 -0.02 0.01 0.01 0.01 0.01 0.00 0.02 15 1 0.09 0.42 0.25 -0.10 -0.04 -0.04 0.00 0.00 0.01 16 1 -0.18 -0.43 0.15 -0.10 -0.01 -0.05 -0.08 -0.03 -0.02 16 17 18 A A A Frequencies -- 1097.8952 1116.0158 1145.9407 Red. masses -- 1.1651 1.1514 1.2006 Frc consts -- 0.8274 0.8449 0.9289 IR Inten -- 16.0153 0.6179 12.5368 Raman Activ -- 1.8882 0.4132 0.8652 Depolar (P) -- 0.7490 0.7495 0.7500 Depolar (U) -- 0.8565 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.03 0.00 0.04 -0.06 0.00 -0.06 2 6 -0.02 0.00 0.00 -0.03 0.00 -0.04 0.06 0.00 0.06 3 1 0.02 0.04 -0.02 -0.20 0.02 -0.14 0.43 -0.09 0.34 4 1 -0.03 0.04 0.02 0.20 0.02 0.14 -0.43 -0.09 -0.34 5 6 0.05 0.00 0.02 0.01 0.00 0.00 -0.01 0.02 -0.02 6 1 -0.26 -0.04 -0.16 -0.09 -0.02 -0.08 0.12 0.04 0.14 7 1 -0.30 -0.07 -0.14 -0.06 0.00 -0.02 -0.20 -0.09 -0.13 8 6 -0.05 0.00 -0.02 -0.01 0.00 0.00 0.01 0.02 0.02 9 1 0.27 -0.04 0.16 0.09 -0.02 0.08 -0.12 0.04 -0.14 10 1 0.30 -0.07 0.13 0.06 0.00 0.02 0.20 -0.09 0.13 11 6 0.05 -0.01 0.04 0.04 0.00 -0.05 0.02 -0.01 -0.02 12 1 -0.44 0.08 -0.21 0.28 0.07 0.16 0.08 0.02 0.04 13 1 -0.13 0.11 -0.06 -0.54 0.00 -0.12 -0.25 0.01 -0.06 14 6 -0.05 -0.01 -0.04 -0.04 0.00 0.05 -0.02 -0.01 0.02 15 1 0.12 0.11 0.06 0.54 0.00 0.12 0.26 0.01 0.07 16 1 0.44 0.08 0.21 -0.28 0.07 -0.16 -0.08 0.03 -0.04 19 20 21 A A A Frequencies -- 1176.2639 1176.6119 1213.3626 Red. masses -- 1.2957 1.1962 1.4729 Frc consts -- 1.0562 0.9757 1.2776 IR Inten -- 7.2541 52.6609 1.0206 Raman Activ -- 0.8181 1.2282 12.8912 Depolar (P) -- 0.7062 0.5514 0.1315 Depolar (U) -- 0.8278 0.7108 0.2325 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 -0.01 0.02 0.02 -0.07 0.08 0.05 2 6 0.01 0.02 0.01 0.00 -0.01 0.03 -0.07 -0.08 0.05 3 1 -0.04 -0.02 -0.03 0.04 0.14 -0.03 0.17 0.46 -0.02 4 1 0.01 0.08 0.04 0.06 -0.12 -0.01 0.17 -0.46 -0.02 5 6 -0.04 -0.02 -0.02 -0.07 0.00 -0.05 0.07 -0.01 -0.04 6 1 0.21 0.00 0.03 0.22 0.05 0.20 -0.28 -0.04 0.01 7 1 0.21 0.09 0.11 0.53 0.00 0.16 0.17 -0.26 -0.11 8 6 0.08 -0.02 0.05 -0.03 -0.01 -0.03 0.07 0.01 -0.04 9 1 -0.31 0.04 -0.16 0.03 -0.03 0.13 -0.28 0.04 0.01 10 1 -0.52 0.07 -0.19 0.28 0.05 0.05 0.17 0.26 -0.11 11 6 0.09 -0.01 0.04 -0.02 -0.02 -0.01 0.02 0.01 0.01 12 1 -0.40 0.14 -0.16 0.15 -0.06 0.06 -0.14 0.06 -0.06 13 1 -0.35 0.12 -0.10 0.21 -0.11 0.07 -0.13 0.06 -0.05 14 6 -0.05 -0.02 -0.02 -0.07 0.00 -0.03 0.02 -0.01 0.01 15 1 0.13 0.02 0.03 0.38 0.16 0.12 -0.12 -0.06 -0.04 16 1 0.20 0.06 0.08 0.37 0.13 0.15 -0.14 -0.06 -0.06 22 23 24 A A A Frequencies -- 1230.9207 1349.8378 1387.0799 Red. masses -- 1.5184 1.8535 1.5030 Frc consts -- 1.3555 1.9898 1.7038 IR Inten -- 0.4098 0.6827 0.0019 Raman Activ -- 5.5603 41.4351 1.6422 Depolar (P) -- 0.7500 0.1505 0.7497 Depolar (U) -- 0.8571 0.2616 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.03 -0.02 -0.05 0.03 -0.04 0.01 0.06 2 6 0.01 0.08 -0.03 -0.02 0.05 0.03 0.04 0.01 -0.06 3 1 0.15 0.34 -0.03 -0.06 -0.20 0.11 -0.15 -0.24 0.16 4 1 -0.15 0.34 0.03 -0.06 0.20 0.11 0.15 -0.24 -0.16 5 6 0.04 -0.12 -0.01 -0.02 -0.02 -0.05 -0.05 -0.01 0.06 6 1 0.39 -0.12 -0.31 0.15 0.00 0.03 0.06 0.00 0.02 7 1 -0.21 0.18 0.01 0.32 -0.01 0.07 -0.17 0.21 0.11 8 6 -0.04 -0.12 0.01 -0.02 0.02 -0.05 0.05 -0.01 -0.06 9 1 -0.39 -0.13 0.31 0.15 0.00 0.03 -0.06 0.00 -0.02 10 1 0.21 0.18 -0.01 0.32 0.01 0.07 0.17 0.21 -0.11 11 6 -0.01 0.00 -0.01 0.02 0.18 0.00 -0.03 0.00 0.10 12 1 0.04 -0.01 0.02 -0.11 0.35 0.02 0.08 -0.35 -0.07 13 1 0.02 -0.01 0.00 -0.05 0.36 -0.09 -0.10 0.36 -0.13 14 6 0.01 0.00 0.01 0.02 -0.18 0.01 0.03 0.00 -0.10 15 1 -0.02 -0.01 0.00 -0.05 -0.36 -0.09 0.10 0.36 0.12 16 1 -0.04 -0.01 -0.02 -0.11 -0.35 0.02 -0.09 -0.34 0.07 25 26 27 A A A Frequencies -- 1401.4016 1438.6691 1597.4631 Red. masses -- 1.4781 1.5600 1.2299 Frc consts -- 1.7103 1.9024 1.8493 IR Inten -- 0.0243 0.4897 2.9584 Raman Activ -- 4.8419 5.5015 5.3709 Depolar (P) -- 0.7500 0.3038 0.7500 Depolar (U) -- 0.8571 0.4661 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.07 0.06 0.04 -0.07 0.05 0.06 -0.06 2 6 -0.04 -0.01 0.07 0.06 -0.04 -0.07 -0.05 0.06 0.06 3 1 0.16 0.27 -0.17 0.21 0.44 -0.23 -0.13 -0.37 0.10 4 1 -0.16 0.27 0.17 0.21 -0.44 -0.23 0.13 -0.37 -0.10 5 6 0.05 0.01 -0.07 -0.06 0.01 0.07 -0.01 0.00 0.02 6 1 -0.06 0.00 -0.01 0.02 0.03 0.08 0.20 -0.04 -0.38 7 1 0.21 -0.21 -0.11 -0.22 0.21 0.11 0.10 -0.34 -0.09 8 6 -0.05 0.01 0.07 -0.06 -0.01 0.07 0.01 0.00 -0.02 9 1 0.06 0.00 0.01 0.02 -0.03 0.08 -0.20 -0.04 0.38 10 1 -0.21 -0.21 0.11 -0.22 -0.21 0.11 -0.10 -0.34 0.09 11 6 -0.03 0.00 0.08 -0.01 0.09 -0.01 0.00 0.00 0.00 12 1 0.17 -0.33 -0.02 0.07 0.16 0.08 0.01 0.00 0.01 13 1 -0.08 0.30 -0.10 0.09 0.16 -0.02 0.01 0.01 0.00 14 6 0.03 0.00 -0.08 -0.01 -0.09 0.00 0.00 0.00 0.00 15 1 0.08 0.30 0.10 0.09 -0.16 -0.02 -0.01 0.01 0.00 16 1 -0.17 -0.33 0.03 0.07 -0.15 0.08 -0.01 0.00 -0.01 28 29 30 A A A Frequencies -- 1633.0701 1634.1780 1690.4328 Red. masses -- 1.1065 1.8247 1.2488 Frc consts -- 1.7387 2.8710 2.1026 IR Inten -- 2.7774 7.5545 3.6885 Raman Activ -- 4.4633 11.7884 12.2750 Depolar (P) -- 0.7500 0.4570 0.5181 Depolar (U) -- 0.8571 0.6273 0.6826 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.18 -0.01 -0.01 -0.01 0.01 2 6 0.00 0.00 0.00 0.03 -0.18 -0.02 -0.01 0.01 0.01 3 1 0.01 0.01 0.00 -0.20 -0.31 0.16 0.01 0.02 0.01 4 1 0.00 0.01 0.00 -0.20 0.31 0.16 0.01 -0.02 0.01 5 6 0.00 0.00 0.00 0.03 0.04 -0.02 0.02 -0.04 -0.04 6 1 -0.01 0.00 0.00 -0.26 0.06 0.33 -0.13 0.00 0.31 7 1 0.01 0.00 0.00 -0.07 0.16 0.00 -0.04 0.34 0.09 8 6 0.00 0.00 0.00 0.03 -0.04 -0.02 0.02 0.04 -0.04 9 1 0.01 0.00 0.00 -0.26 -0.06 0.33 -0.13 0.00 0.31 10 1 0.00 0.00 0.00 -0.07 -0.16 0.00 -0.04 -0.34 0.09 11 6 -0.01 -0.07 0.00 -0.02 -0.01 -0.01 0.02 0.08 0.01 12 1 0.01 0.38 0.30 0.05 0.15 0.14 -0.02 -0.26 -0.25 13 1 0.19 0.40 -0.24 0.13 0.15 -0.08 -0.17 -0.26 0.18 14 6 0.01 -0.07 0.00 -0.02 0.01 -0.01 0.02 -0.08 0.01 15 1 -0.19 0.40 0.24 0.13 -0.15 -0.07 -0.17 0.26 0.18 16 1 -0.01 0.38 -0.31 0.05 -0.15 0.14 -0.02 0.25 -0.25 31 32 33 A A A Frequencies -- 1724.8431 1736.3621 3315.7215 Red. masses -- 1.8406 2.0135 1.0597 Frc consts -- 3.2263 3.5766 6.8641 IR Inten -- 2.7593 2.7296 1.8807 Raman Activ -- 16.6269 9.1883 7.3121 Depolar (P) -- 0.7298 0.7500 0.7498 Depolar (U) -- 0.8438 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.11 -0.03 0.09 0.09 -0.09 0.01 -0.01 -0.02 2 6 0.04 -0.11 -0.03 -0.09 0.09 0.09 -0.01 -0.01 0.02 3 1 -0.08 -0.12 0.04 -0.10 -0.36 0.05 -0.15 0.14 0.21 4 1 -0.08 0.12 0.04 0.10 -0.36 -0.06 0.15 0.14 -0.21 5 6 -0.05 0.07 0.06 0.08 -0.08 -0.09 -0.01 0.02 0.01 6 1 0.10 0.05 -0.26 -0.16 -0.07 0.34 0.02 -0.30 0.04 7 1 0.07 -0.39 -0.09 -0.07 0.39 0.05 0.05 0.07 -0.16 8 6 -0.05 -0.07 0.05 -0.08 -0.09 0.09 0.01 0.02 -0.01 9 1 0.10 -0.05 -0.26 0.16 -0.06 -0.34 -0.02 -0.30 -0.04 10 1 0.07 0.38 -0.09 0.07 0.39 -0.04 -0.05 0.07 0.16 11 6 0.00 0.12 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 12 1 0.04 -0.22 -0.21 0.02 0.00 0.01 0.21 0.22 -0.34 13 1 -0.11 -0.23 0.19 0.01 0.00 0.00 -0.04 0.14 0.25 14 6 0.00 -0.12 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 15 1 -0.11 0.23 0.19 -0.01 0.00 0.00 0.04 0.13 -0.24 16 1 0.04 0.22 -0.22 -0.02 0.00 -0.01 -0.21 0.22 0.33 34 35 36 A A A Frequencies -- 3319.3052 3323.6107 3331.7726 Red. masses -- 1.0705 1.0627 1.0704 Frc consts -- 6.9491 6.9161 7.0010 IR Inten -- 0.8421 11.1267 32.0995 Raman Activ -- 73.7027 77.2458 7.9668 Depolar (P) -- 0.7500 0.5738 0.7494 Depolar (U) -- 0.8571 0.7292 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.03 0.01 -0.01 -0.01 0.02 -0.01 -0.02 2 6 -0.02 -0.02 0.03 0.01 0.01 -0.01 -0.02 -0.01 0.02 3 1 -0.26 0.24 0.37 -0.13 0.12 0.19 -0.18 0.17 0.26 4 1 0.26 0.24 -0.37 -0.13 -0.13 0.19 0.18 0.17 -0.26 5 6 0.00 0.02 0.00 0.01 -0.04 -0.02 0.01 -0.03 -0.02 6 1 0.01 -0.21 0.02 -0.04 0.54 -0.07 -0.03 0.45 -0.06 7 1 0.02 0.02 -0.04 -0.10 -0.13 0.29 -0.11 -0.13 0.31 8 6 0.00 0.02 0.00 0.01 0.04 -0.02 -0.01 -0.03 0.02 9 1 -0.01 -0.21 -0.03 -0.04 -0.53 -0.07 0.03 0.46 0.06 10 1 -0.02 0.02 0.04 -0.10 0.12 0.29 0.11 -0.13 -0.31 11 6 0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 12 1 -0.17 -0.18 0.27 0.06 0.07 -0.11 0.07 0.07 -0.11 13 1 0.03 -0.11 -0.20 -0.01 0.04 0.08 -0.01 0.05 0.09 14 6 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 15 1 -0.03 -0.11 0.20 -0.01 -0.05 0.08 0.01 0.05 -0.09 16 1 0.17 -0.18 -0.27 0.07 -0.07 -0.11 -0.07 0.07 0.10 37 38 39 A A A Frequencies -- 3334.9030 3348.1250 3395.7812 Red. masses -- 1.0654 1.0901 1.1115 Frc consts -- 6.9812 7.1997 7.5517 IR Inten -- 12.9190 14.2088 0.4678 Raman Activ -- 127.4264 227.7332 57.6032 Depolar (P) -- 0.0864 0.1186 0.7500 Depolar (U) -- 0.1591 0.2120 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.03 -0.03 -0.04 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 0.03 0.03 -0.04 0.00 0.00 0.00 3 1 -0.06 0.06 0.09 -0.31 0.30 0.46 -0.02 0.02 0.02 4 1 -0.06 -0.06 0.09 -0.32 -0.30 0.46 0.02 0.02 -0.02 5 6 0.00 -0.01 0.00 -0.01 0.01 0.02 0.00 -0.02 0.02 6 1 -0.01 0.13 -0.01 0.01 -0.19 0.02 -0.01 0.14 -0.01 7 1 -0.01 -0.02 0.04 0.07 0.09 -0.21 0.06 0.07 -0.17 8 6 0.00 0.01 0.00 -0.01 -0.01 0.02 0.00 -0.02 -0.02 9 1 -0.01 -0.13 -0.01 0.01 0.19 0.02 0.01 0.14 0.01 10 1 -0.01 0.02 0.04 0.07 -0.09 -0.21 -0.06 0.07 0.17 11 6 0.02 0.04 -0.01 0.00 0.00 0.00 -0.02 0.01 0.06 12 1 -0.26 -0.27 0.41 0.03 0.02 -0.04 0.16 0.17 -0.25 13 1 0.05 -0.19 -0.33 0.00 0.02 0.04 0.06 -0.29 -0.49 14 6 0.02 -0.05 -0.01 0.00 0.00 0.00 0.02 0.01 -0.06 15 1 0.05 0.19 -0.34 0.00 -0.02 0.04 -0.06 -0.28 0.49 16 1 -0.26 0.28 0.41 0.03 -0.03 -0.04 -0.16 0.17 0.24 40 41 42 A A A Frequencies -- 3408.4215 3409.0737 3425.7526 Red. masses -- 1.1122 1.1119 1.1150 Frc consts -- 7.6128 7.6133 7.7095 IR Inten -- 12.8472 4.8363 20.1688 Raman Activ -- 14.4147 80.7627 37.7311 Depolar (P) -- 0.7499 0.7160 0.6931 Depolar (U) -- 0.8570 0.8345 0.8187 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 3 1 0.04 -0.04 -0.06 -0.05 0.05 0.07 -0.01 0.01 0.01 4 1 -0.04 -0.03 0.05 -0.05 -0.05 0.08 -0.01 -0.01 0.01 5 6 0.01 0.04 -0.04 0.01 0.05 -0.05 0.00 0.01 -0.01 6 1 0.03 -0.34 0.03 0.03 -0.38 0.04 0.01 -0.08 0.01 7 1 -0.16 -0.19 0.48 -0.18 -0.20 0.52 -0.04 -0.05 0.12 8 6 -0.01 0.05 0.05 0.01 -0.05 -0.04 0.00 -0.01 -0.01 9 1 -0.03 -0.36 -0.03 0.03 0.36 0.04 0.01 0.08 0.01 10 1 0.17 -0.20 -0.50 -0.17 0.19 0.49 -0.04 0.05 0.12 11 6 -0.01 0.00 0.02 0.00 0.00 0.02 0.02 -0.01 -0.06 12 1 0.07 0.07 -0.10 0.03 0.04 -0.05 -0.18 -0.20 0.28 13 1 0.02 -0.09 -0.16 0.02 -0.08 -0.12 -0.06 0.29 0.48 14 6 0.01 0.00 -0.02 0.00 0.00 0.01 0.02 0.01 -0.06 15 1 -0.02 -0.10 0.17 0.02 0.07 -0.12 -0.06 -0.29 0.48 16 1 -0.07 0.07 0.11 0.03 -0.04 -0.05 -0.18 0.20 0.28 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 405.98882 497.87176 766.32621 X 0.99975 0.00011 -0.02226 Y -0.00011 1.00000 -0.00001 Z 0.02226 0.00002 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21334 0.17397 0.11302 Rotational constants (GHZ): 4.44530 3.62491 2.35506 1 imaginary frequencies ignored. Zero-point vibrational energy 398744.7 (Joules/Mol) 95.30228 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.39 409.09 466.97 614.46 685.53 (Kelvin) 816.57 962.36 1051.42 1135.97 1248.80 1289.73 1390.65 1503.88 1568.81 1579.62 1605.70 1648.75 1692.38 1692.88 1745.76 1771.02 1942.11 1995.70 2016.30 2069.92 2298.39 2349.62 2351.21 2432.15 2481.66 2498.23 4770.58 4775.73 4781.93 4793.67 4798.18 4817.20 4885.77 4903.95 4904.89 4928.89 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157562 Thermal correction to Enthalpy= 0.158506 Thermal correction to Gibbs Free Energy= 0.122933 Sum of electronic and zero-point Energies= -231.451334 Sum of electronic and thermal Energies= -231.445646 Sum of electronic and thermal Enthalpies= -231.444702 Sum of electronic and thermal Free Energies= -231.480274 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.872 21.702 74.869 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.094 15.740 9.199 Vibration 1 0.624 1.884 2.476 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.626 1.287 Vibration 4 0.789 1.411 0.868 Vibration 5 0.833 1.302 0.720 Vibration 6 0.923 1.101 0.509 Q Log10(Q) Ln(Q) Total Bot 0.284902D-56 -56.545304 -130.200375 Total V=0 0.204960D+14 13.311669 30.651250 Vib (Bot) 0.691878D-69 -69.159971 -159.246717 Vib (Bot) 1 0.121262D+01 0.083725 0.192784 Vib (Bot) 2 0.674633D+00 -0.170933 -0.393587 Vib (Bot) 3 0.577608D+00 -0.238367 -0.548860 Vib (Bot) 4 0.408917D+00 -0.388365 -0.894243 Vib (Bot) 5 0.352073D+00 -0.453367 -1.043917 Vib (Bot) 6 0.271836D+00 -0.565692 -1.302555 Vib (V=0) 0.497740D+01 0.697002 1.604907 Vib (V=0) 1 0.181166D+01 0.258077 0.594243 Vib (V=0) 2 0.133972D+01 0.127014 0.292461 Vib (V=0) 3 0.126396D+01 0.101732 0.234247 Vib (V=0) 4 0.114592D+01 0.059154 0.136208 Vib (V=0) 5 0.111152D+01 0.045917 0.105728 Vib (V=0) 6 0.106912D+01 0.029026 0.066834 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140886D+06 5.148869 11.855709 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035854 -0.000017001 0.000002714 2 6 0.000009875 0.000007383 0.000001746 3 1 0.000010366 0.000002921 0.000006137 4 1 0.000015033 0.000005944 0.000012592 5 6 0.000033913 -0.000025992 0.000005561 6 1 -0.000043478 -0.000007886 -0.000042660 7 1 0.000026744 0.000029451 0.000024513 8 6 -0.000043790 0.000000555 0.000002776 9 1 -0.000001785 0.000001169 0.000008809 10 1 0.000032042 0.000007595 0.000010601 11 6 -0.000027875 0.000000685 -0.000038478 12 1 -0.000009255 -0.000020039 -0.000017979 13 1 -0.000013516 -0.000005548 -0.000012296 14 6 0.000005488 -0.000017730 0.000028684 15 1 -0.000038454 0.000034622 -0.000006798 16 1 0.000008839 0.000003871 0.000014078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043790 RMS 0.000020888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021716 RMS 0.000006183 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03063 0.00097 0.00479 0.00535 0.00831 Eigenvalues --- 0.00881 0.01012 0.01111 0.01196 0.01281 Eigenvalues --- 0.01306 0.01467 0.01813 0.01948 0.02024 Eigenvalues --- 0.02213 0.02481 0.02757 0.03236 0.04092 Eigenvalues --- 0.04650 0.05326 0.05823 0.06529 0.07056 Eigenvalues --- 0.08347 0.10041 0.11453 0.26735 0.27299 Eigenvalues --- 0.28486 0.29770 0.30194 0.30417 0.31279 Eigenvalues --- 0.31868 0.33847 0.37912 0.38898 0.39426 Eigenvalues --- 0.39726 0.46364 Eigenvectors required to have negative eigenvalues: R20 R12 R15 R23 D18 1 0.33598 0.31988 0.22230 0.21928 0.17403 R21 D88 R14 D82 D34 1 0.17194 0.16175 0.15904 -0.15744 -0.15643 Angle between quadratic step and forces= 59.01 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00174373 RMS(Int)= 0.00000420 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63508 0.00001 0.00000 0.00005 0.00005 2.63513 R2 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 R3 2.58888 0.00001 0.00000 0.00007 0.00007 2.58895 R4 5.33731 0.00001 0.00000 -0.00040 -0.00041 5.33691 R5 5.47937 0.00002 0.00000 -0.00114 -0.00114 5.47823 R6 2.03044 0.00000 0.00000 0.00001 0.00001 2.03045 R7 2.58896 -0.00001 0.00000 -0.00001 -0.00001 2.58895 R8 5.33451 0.00001 0.00000 0.00240 0.00240 5.33691 R9 5.47315 0.00002 0.00000 0.00509 0.00509 5.47824 R10 2.03011 0.00001 0.00000 0.00000 0.00000 2.03012 R11 2.02347 0.00000 0.00000 0.00003 0.00003 2.02350 R12 4.17470 0.00000 0.00000 0.00076 0.00076 4.17547 R13 4.69663 0.00000 0.00000 -0.00104 -0.00104 4.69558 R14 4.67273 0.00000 0.00000 0.00193 0.00194 4.67466 R15 5.04997 -0.00002 0.00000 -0.00091 -0.00091 5.04906 R16 5.52430 0.00002 0.00000 0.00567 0.00566 5.52997 R17 4.50743 0.00001 0.00000 0.00066 0.00066 4.50809 R18 2.03011 0.00000 0.00000 0.00000 0.00000 2.03012 R19 2.02348 0.00000 0.00000 0.00001 0.00001 2.02350 R20 4.17571 0.00000 0.00000 -0.00024 -0.00024 4.17546 R21 4.67702 0.00000 0.00000 -0.00236 -0.00236 4.67466 R22 4.69295 0.00000 0.00000 0.00263 0.00263 4.69558 R23 5.04909 0.00000 0.00000 -0.00003 -0.00003 5.04906 R24 4.50754 0.00001 0.00000 0.00055 0.00055 4.50809 R25 2.02913 0.00000 0.00000 -0.00001 -0.00001 2.02912 R26 2.02346 0.00000 0.00000 0.00005 0.00006 2.02351 R27 2.60004 0.00000 0.00000 0.00000 0.00000 2.60004 R28 2.02346 0.00001 0.00000 0.00005 0.00005 2.02351 R29 2.02908 0.00000 0.00000 0.00004 0.00004 2.02912 A1 2.06428 0.00000 0.00000 -0.00001 -0.00001 2.06427 A2 2.12016 0.00000 0.00000 -0.00008 -0.00008 2.12008 A3 1.56753 0.00000 0.00000 -0.00001 -0.00002 1.56751 A4 1.75444 0.00000 0.00000 -0.00128 -0.00129 1.75315 A5 2.07542 0.00000 0.00000 0.00006 0.00006 2.07547 A6 2.11233 0.00000 0.00000 -0.00022 -0.00022 2.11211 A7 1.73733 0.00000 0.00000 -0.00023 -0.00023 1.73710 A8 2.06433 0.00000 0.00000 -0.00006 -0.00006 2.06427 A9 2.11998 0.00000 0.00000 0.00011 0.00011 2.12008 A10 1.56750 0.00000 0.00000 0.00001 0.00001 1.56751 A11 1.75192 0.00000 0.00000 0.00124 0.00124 1.75316 A12 2.07550 0.00000 0.00000 -0.00002 -0.00002 2.07547 A13 2.11134 0.00000 0.00000 0.00077 0.00077 2.11211 A14 1.73611 0.00000 0.00000 0.00098 0.00099 1.73710 A15 2.09383 0.00000 0.00000 -0.00010 -0.00010 2.09373 A16 2.10867 0.00000 0.00000 0.00011 0.00011 2.10878 A17 2.21736 0.00001 0.00000 0.00037 0.00036 2.21772 A18 2.00103 0.00000 0.00000 0.00003 0.00003 2.00106 A19 1.53007 -0.00002 0.00000 -0.00270 -0.00269 1.52738 A20 1.58322 -0.00001 0.00000 0.00100 0.00100 1.58422 A21 1.93368 0.00001 0.00000 -0.00039 -0.00039 1.93328 A22 1.23541 0.00000 0.00000 -0.00167 -0.00167 1.23374 A23 0.74757 0.00000 0.00000 -0.00009 -0.00009 0.74748 A24 1.42202 -0.00001 0.00000 -0.00195 -0.00195 1.42007 A25 2.09368 0.00000 0.00000 0.00005 0.00005 2.09373 A26 2.10898 -0.00001 0.00000 -0.00021 -0.00021 2.10878 A27 2.21732 0.00001 0.00000 0.00041 0.00041 2.21772 A28 2.00108 0.00001 0.00000 -0.00001 -0.00001 2.00106 A29 1.58578 0.00000 0.00000 -0.00155 -0.00155 1.58422 A30 1.52578 0.00000 0.00000 0.00160 0.00160 1.52738 A31 1.23199 0.00001 0.00000 0.00175 0.00175 1.23374 A32 1.93274 0.00001 0.00000 0.00055 0.00055 1.93329 A33 0.74754 0.00000 0.00000 -0.00006 -0.00006 0.74748 A34 0.98804 0.00000 0.00000 -0.00036 -0.00035 0.98768 A35 0.79073 0.00000 0.00000 0.00006 0.00007 0.79079 A36 0.82534 0.00000 0.00000 -0.00001 -0.00001 0.82533 A37 2.08010 0.00000 0.00000 -0.00082 -0.00082 2.07928 A38 1.57299 0.00000 0.00000 0.00110 0.00110 1.57408 A39 1.05343 0.00000 0.00000 -0.00048 -0.00047 1.05296 A40 1.43701 0.00000 0.00000 -0.00049 -0.00049 1.43652 A41 0.78353 0.00000 0.00000 -0.00049 -0.00049 0.78304 A42 1.71087 0.00001 0.00000 0.00282 0.00282 1.71370 A43 2.39784 0.00000 0.00000 -0.00190 -0.00190 2.39595 A44 1.90529 0.00000 0.00000 -0.00040 -0.00041 1.90489 A45 0.72174 0.00000 0.00000 -0.00002 -0.00002 0.72172 A46 1.40754 0.00000 0.00000 -0.00254 -0.00254 1.40500 A47 1.35876 0.00000 0.00000 0.00275 0.00275 1.36151 A48 2.30541 0.00000 0.00000 -0.00023 -0.00024 2.30518 A49 1.30772 0.00001 0.00000 0.00045 0.00045 1.30817 A50 2.05125 0.00000 0.00000 0.00197 0.00197 2.05322 A51 1.72273 -0.00001 0.00000 -0.00217 -0.00218 1.72055 A52 2.01020 -0.00001 0.00000 -0.00016 -0.00016 2.01004 A53 2.08989 0.00001 0.00000 0.00022 0.00022 2.09010 A54 2.09403 0.00000 0.00000 -0.00006 -0.00006 2.09397 A55 0.79098 0.00000 0.00000 -0.00019 -0.00019 0.79079 A56 0.82564 0.00000 0.00000 -0.00031 -0.00031 0.82533 A57 1.57517 0.00000 0.00000 -0.00109 -0.00109 1.57408 A58 2.07926 0.00000 0.00000 0.00002 0.00002 2.07928 A59 1.90448 0.00000 0.00000 0.00041 0.00041 1.90489 A60 0.72163 0.00000 0.00000 0.00008 0.00008 0.72172 A61 2.30478 0.00001 0.00000 0.00041 0.00040 2.30518 A62 1.36414 -0.00001 0.00000 -0.00264 -0.00263 1.36151 A63 1.40274 0.00000 0.00000 0.00226 0.00226 1.40500 A64 2.05481 -0.00001 0.00000 -0.00159 -0.00159 2.05322 A65 1.30928 0.00000 0.00000 -0.00111 -0.00111 1.30817 A66 2.09369 0.00001 0.00000 0.00028 0.00029 2.09397 A67 2.09030 0.00000 0.00000 -0.00019 -0.00019 2.09011 A68 2.01021 -0.00001 0.00000 -0.00016 -0.00017 2.01004 D1 -0.00070 0.00000 0.00000 0.00070 0.00070 0.00000 D2 2.90767 0.00000 0.00000 0.00082 0.00082 2.90849 D3 2.19198 0.00000 0.00000 0.00161 0.00161 2.19358 D4 1.86274 0.00001 0.00000 0.00261 0.00261 1.86535 D5 -2.90935 0.00000 0.00000 0.00087 0.00087 -2.90849 D6 -0.00099 0.00000 0.00000 0.00099 0.00099 0.00000 D7 -0.71668 0.00001 0.00000 0.00178 0.00178 -0.71490 D8 -1.04591 0.00001 0.00000 0.00278 0.00278 -1.04313 D9 -2.19456 0.00000 0.00000 0.00098 0.00098 -2.19358 D10 0.71381 0.00000 0.00000 0.00110 0.00110 0.71490 D11 -0.00189 0.00000 0.00000 0.00189 0.00189 0.00000 D12 -0.33112 0.00000 0.00000 0.00289 0.00289 -0.32823 D13 -1.86712 0.00000 0.00000 0.00177 0.00177 -1.86535 D14 1.04125 0.00000 0.00000 0.00189 0.00189 1.04313 D15 0.32555 0.00000 0.00000 0.00268 0.00268 0.32823 D16 -0.00368 0.00000 0.00000 0.00368 0.00368 0.00000 D17 2.99950 0.00000 0.00000 0.00023 0.00022 2.99972 D18 -0.58195 -0.00001 0.00000 -0.00022 -0.00022 -0.58217 D19 0.95443 0.00000 0.00000 0.00227 0.00227 0.95670 D20 0.09229 0.00000 0.00000 0.00040 0.00040 0.09269 D21 2.79402 -0.00001 0.00000 -0.00004 -0.00004 2.79398 D22 -1.95278 0.00000 0.00000 0.00245 0.00245 -1.95033 D23 -0.77942 0.00000 0.00000 -0.00029 -0.00029 -0.77970 D24 -2.79183 0.00000 0.00000 0.00020 0.00020 -2.79163 D25 -1.77232 0.00001 0.00000 0.00015 0.00015 -1.77217 D26 -2.17273 -0.00001 0.00000 -0.00457 -0.00457 -2.17730 D27 0.00388 0.00000 0.00000 -0.00388 -0.00388 0.00000 D28 -2.93357 0.00000 0.00000 -0.00017 -0.00017 -2.93374 D29 1.33720 0.00000 0.00000 0.00032 0.00032 1.33752 D30 2.35672 0.00001 0.00000 0.00026 0.00026 2.35698 D31 1.95630 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0.00274 0.53807 D50 0.80800 0.00000 0.00000 -0.00095 -0.00095 0.80704 D51 -1.94149 0.00001 0.00000 0.00401 0.00401 -1.93748 D52 1.08510 0.00000 0.00000 0.00059 0.00059 1.08569 D53 1.66329 0.00000 0.00000 0.00084 0.00084 1.66413 D54 1.79066 0.00000 0.00000 0.00090 0.00090 1.79156 D55 2.14442 0.00000 0.00000 0.00095 0.00095 2.14536 D56 -3.10739 0.00000 0.00000 -0.00225 -0.00225 -3.10964 D57 0.69778 0.00000 0.00000 -0.00432 -0.00432 0.69346 D58 1.93407 0.00000 0.00000 0.00342 0.00342 1.93749 D59 -0.00191 0.00000 0.00000 0.00192 0.00192 0.00000 D60 -0.37949 0.00000 0.00000 0.00375 0.00375 -0.37574 D61 -0.34103 0.00001 0.00000 0.00642 0.00643 -0.33460 D62 1.43218 0.00001 0.00000 0.00294 0.00294 1.43512 D63 -2.17112 0.00000 0.00000 0.00272 0.00272 -2.16840 D64 0.37234 0.00000 0.00000 0.00340 0.00340 0.37574 D65 -0.00523 0.00000 0.00000 0.00524 0.00524 0.00000 D66 0.03323 0.00001 0.00000 0.00791 0.00791 0.04114 D67 1.80643 0.00001 0.00000 0.00443 0.00443 1.81086 D68 -1.79687 0.00000 0.00000 0.00421 0.00421 -1.79266 D69 0.32885 0.00000 0.00000 0.00575 0.00575 0.33460 D70 -0.04872 0.00001 0.00000 0.00759 0.00759 -0.04114 D71 -0.01026 0.00001 0.00000 0.01026 0.01027 0.00000 D72 1.76294 0.00001 0.00000 0.00678 0.00678 1.76972 D73 -1.84036 0.00001 0.00000 0.00656 0.00656 -1.83380 D74 0.81307 0.00000 0.00000 0.00244 0.00244 0.81550 D75 0.43550 0.00000 0.00000 0.00427 0.00427 0.43977 D76 0.47396 0.00000 0.00000 0.00695 0.00695 0.48091 D77 2.24716 0.00000 0.00000 0.00347 0.00346 2.25062 D78 -1.35614 0.00000 0.00000 0.00325 0.00324 -1.35290 D79 2.16664 0.00000 0.00000 0.00177 0.00176 2.16840 D80 1.78907 0.00000 0.00000 0.00360 0.00360 1.79267 D81 1.82753 0.00001 0.00000 0.00628 0.00628 1.83380 D82 -2.68245 0.00001 0.00000 0.00279 0.00279 -2.67966 D83 -0.00257 0.00000 0.00000 0.00257 0.00257 0.00000 D84 -1.43685 0.00000 0.00000 0.00173 0.00173 -1.43512 D85 -1.81442 0.00000 0.00000 0.00357 0.00357 -1.81086 D86 -1.77596 0.00001 0.00000 0.00624 0.00624 -1.76972 D87 -0.00276 0.00001 0.00000 0.00276 0.00276 0.00000 D88 2.67713 0.00000 0.00000 0.00254 0.00254 2.67967 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.008460 0.001800 NO RMS Displacement 0.001744 0.001200 NO Predicted change in Energy=-7.554653D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-275|Freq|RHF|3-21G|C6H10|AJG110|06-Mar-2013|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||DA_TS_opt_try3_ frozen_part_2||0,1|C,1.3202964893,-0.6436862255,-0.3001764825|C,1.2649 206915,0.7496249641,-0.2944741615|H,1.8712970691,-1.1279556207,-1.0852 717833|H,1.7760229585,1.2825526834,-1.0750111608|C,0.374915805,1.42671 68816,0.4969743469|H,0.2618982947,2.489621522,0.3894638094|H,0.0890231 827,1.0417722399,1.4543854952|C,0.488000687,-1.3958825004,0.4861565343 |H,0.4586893033,-2.4633289162,0.3687037108|H,0.1742785981,-1.043521458 4,1.4474007361|C,-1.501181442,-0.7468878899,-0.2242557286|H,-1.9839601 969,-1.2988349775,0.5601269952|H,-1.3796583082,-1.2774525937,-1.146359 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EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 06 16:56:24 2013.