Entering Link 1 = C:\G09W\l1.exe PID= 840. 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 27-Nov-2012 ****************************************** %mem=750MB %chk=H:\Labs\3rdyearlab\Chair_ts_opt_d.chk ------------------------------------- # opt=(ts,modredundant) freq hf/3-21g ------------------------------------- 1/5=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=1,18=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=1,18=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; -------------- Chair_ts_opt_d -------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.07847 1.2078 0.25263 C 1.44162 0.00152 -0.30596 C 1.07083 -1.2084 0.25466 H 1.36004 2.12918 -0.22226 H 1.80296 -0.00035 -1.31947 H 1.36173 -2.1292 -0.21597 H 0.90143 -1.27365 1.3122 H 0.89648 1.27604 1.30756 C -1.0789 1.20725 -0.25241 C -1.44211 0.00073 0.30571 C -1.06981 -1.20896 -0.25449 H -1.36197 2.12845 0.22195 H -1.80588 -0.00149 1.31833 H -1.36083 -2.12996 0.21567 H -0.89882 -1.2742 -1.31177 H -0.89579 1.27557 -1.30715 The following ModRedundant input section has been read: B 3 11 D B 1 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3781 estimate D2E/DX2 ! ! R2 R(1,4) 1.0741 estimate D2E/DX2 ! ! R3 R(1,8) 1.0727 estimate D2E/DX2 ! ! R4 R(1,9) 2.2157 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,10) 2.7952 estimate D2E/DX2 ! ! R6 R(1,12) 2.6085 estimate D2E/DX2 ! ! R7 R(1,16) 2.517 estimate D2E/DX2 ! ! R8 R(2,3) 1.3841 estimate D2E/DX2 ! ! R9 R(2,5) 1.076 estimate D2E/DX2 ! ! R10 R(2,9) 2.7946 estimate D2E/DX2 ! ! R11 R(2,11) 2.7884 estimate D2E/DX2 ! ! R12 R(2,15) 2.849 estimate D2E/DX2 ! ! R13 R(2,16) 2.8441 estimate D2E/DX2 ! ! R14 R(3,6) 1.0742 estimate D2E/DX2 ! ! R15 R(3,7) 1.073 estimate D2E/DX2 ! ! R16 R(3,10) 2.7892 estimate D2E/DX2 ! ! R17 R(3,11) 2.2004 calc D2E/DXDY, step= 0.0026 ! ! R18 R(3,14) 2.6007 estimate D2E/DX2 ! ! R19 R(3,15) 2.5174 estimate D2E/DX2 ! ! R20 R(4,9) 2.6075 estimate D2E/DX2 ! ! R21 R(6,11) 2.6001 estimate D2E/DX2 ! ! R22 R(7,10) 2.8512 estimate D2E/DX2 ! ! R23 R(7,11) 2.5188 estimate D2E/DX2 ! ! R24 R(8,9) 2.518 estimate D2E/DX2 ! ! R25 R(8,10) 2.8459 estimate D2E/DX2 ! ! R26 R(9,10) 1.3781 estimate D2E/DX2 ! ! R27 R(9,12) 1.0741 estimate D2E/DX2 ! ! R28 R(9,16) 1.0727 estimate D2E/DX2 ! ! R29 R(10,11) 1.3841 estimate D2E/DX2 ! ! R30 R(10,13) 1.076 estimate D2E/DX2 ! ! R31 R(11,14) 1.0742 estimate D2E/DX2 ! ! R32 R(11,15) 1.073 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.1712 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.9356 estimate D2E/DX2 ! ! A3 A(2,1,10) 82.3753 estimate D2E/DX2 ! ! A4 A(2,1,12) 123.4169 estimate D2E/DX2 ! ! A5 A(4,1,8) 115.1323 estimate D2E/DX2 ! ! A6 A(4,1,10) 127.9672 estimate D2E/DX2 ! ! A7 A(4,1,12) 86.4053 estimate D2E/DX2 ! ! A8 A(4,1,16) 84.7525 estimate D2E/DX2 ! ! A9 A(8,1,12) 80.235 estimate D2E/DX2 ! ! A10 A(8,1,16) 118.3371 estimate D2E/DX2 ! ! A11 A(10,1,12) 46.2895 estimate D2E/DX2 ! ! A12 A(10,1,16) 46.8494 estimate D2E/DX2 ! ! A13 A(12,1,16) 41.355 estimate D2E/DX2 ! ! A14 A(1,2,3) 122.0342 estimate D2E/DX2 ! ! A15 A(1,2,5) 118.1524 estimate D2E/DX2 ! ! A16 A(1,2,11) 97.7687 estimate D2E/DX2 ! ! A17 A(1,2,15) 108.5775 estimate D2E/DX2 ! ! A18 A(3,2,5) 118.0328 estimate D2E/DX2 ! ! A19 A(3,2,9) 97.3412 estimate D2E/DX2 ! ! A20 A(3,2,16) 108.3009 estimate D2E/DX2 ! ! A21 A(5,2,9) 108.7648 estimate D2E/DX2 ! ! A22 A(5,2,11) 108.6084 estimate D2E/DX2 ! ! A23 A(5,2,15) 86.7072 estimate D2E/DX2 ! ! A24 A(5,2,16) 86.8581 estimate D2E/DX2 ! ! A25 A(9,2,11) 51.2888 estimate D2E/DX2 ! ! A26 A(9,2,15) 57.2502 estimate D2E/DX2 ! ! A27 A(11,2,16) 57.368 estimate D2E/DX2 ! ! A28 A(15,2,16) 53.2141 estimate D2E/DX2 ! ! A29 A(2,3,6) 119.9539 estimate D2E/DX2 ! ! A30 A(2,3,7) 119.6477 estimate D2E/DX2 ! ! A31 A(2,3,10) 82.5199 estimate D2E/DX2 ! ! A32 A(2,3,14) 123.6534 estimate D2E/DX2 ! ! A33 A(6,3,7) 114.9873 estimate D2E/DX2 ! ! A34 A(6,3,10) 128.5783 estimate D2E/DX2 ! ! A35 A(6,3,14) 86.726 estimate D2E/DX2 ! ! A36 A(6,3,15) 85.231 estimate D2E/DX2 ! ! A37 A(7,3,14) 81.1189 estimate D2E/DX2 ! ! A38 A(7,3,15) 119.219 estimate D2E/DX2 ! ! A39 A(10,3,14) 46.4879 estimate D2E/DX2 ! ! A40 A(10,3,15) 46.9847 estimate D2E/DX2 ! ! A41 A(14,3,15) 41.3985 estimate D2E/DX2 ! ! A42 A(2,9,4) 46.3029 estimate D2E/DX2 ! ! A43 A(2,9,8) 46.85 estimate D2E/DX2 ! ! A44 A(2,9,10) 82.399 estimate D2E/DX2 ! ! A45 A(2,9,12) 128.0376 estimate D2E/DX2 ! ! A46 A(4,9,8) 41.3578 estimate D2E/DX2 ! ! A47 A(4,9,10) 123.4615 estimate D2E/DX2 ! ! A48 A(4,9,12) 86.455 estimate D2E/DX2 ! ! A49 A(4,9,16) 80.165 estimate D2E/DX2 ! ! A50 A(8,9,12) 84.8202 estimate D2E/DX2 ! ! A51 A(8,9,16) 118.2616 estimate D2E/DX2 ! ! A52 A(10,9,12) 120.1685 estimate D2E/DX2 ! ! A53 A(10,9,16) 119.9313 estimate D2E/DX2 ! ! A54 A(12,9,16) 115.1255 estimate D2E/DX2 ! ! A55 A(1,10,3) 51.2748 estimate D2E/DX2 ! ! A56 A(1,10,7) 57.2159 estimate D2E/DX2 ! ! A57 A(1,10,11) 97.3067 estimate D2E/DX2 ! ! A58 A(1,10,13) 108.8823 estimate D2E/DX2 ! ! A59 A(3,10,8) 57.3401 estimate D2E/DX2 ! ! A60 A(3,10,9) 97.7398 estimate D2E/DX2 ! ! A61 A(3,10,13) 108.7189 estimate D2E/DX2 ! ! A62 A(7,10,8) 53.1725 estimate D2E/DX2 ! ! A63 A(7,10,9) 108.5214 estimate D2E/DX2 ! ! A64 A(7,10,13) 86.8322 estimate D2E/DX2 ! ! A65 A(8,10,11) 108.246 estimate D2E/DX2 ! ! A66 A(8,10,13) 86.9868 estimate D2E/DX2 ! ! A67 A(9,10,11) 122.0307 estimate D2E/DX2 ! ! A68 A(9,10,13) 118.1679 estimate D2E/DX2 ! ! A69 A(11,10,13) 118.0363 estimate D2E/DX2 ! ! A70 A(2,11,6) 46.5 estimate D2E/DX2 ! ! A71 A(2,11,7) 46.9815 estimate D2E/DX2 ! ! A72 A(2,11,10) 82.5493 estimate D2E/DX2 ! ! A73 A(2,11,14) 128.6286 estimate D2E/DX2 ! ! A74 A(6,11,7) 41.3956 estimate D2E/DX2 ! ! A75 A(6,11,10) 123.7012 estimate D2E/DX2 ! ! A76 A(6,11,14) 86.7569 estimate D2E/DX2 ! ! A77 A(6,11,15) 81.0285 estimate D2E/DX2 ! ! A78 A(7,11,14) 85.2833 estimate D2E/DX2 ! ! A79 A(7,11,15) 119.1177 estimate D2E/DX2 ! ! A80 A(10,11,14) 119.954 estimate D2E/DX2 ! ! A81 A(10,11,15) 119.6568 estimate D2E/DX2 ! ! A82 A(14,11,15) 114.9796 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -178.336 estimate D2E/DX2 ! ! D2 D(4,1,2,5) -13.8406 estimate D2E/DX2 ! ! D3 D(4,1,2,11) -129.8343 estimate D2E/DX2 ! ! D4 D(4,1,2,15) -110.2211 estimate D2E/DX2 ! ! D5 D(8,1,2,3) 27.2867 estimate D2E/DX2 ! ! D6 D(8,1,2,5) -168.2179 estimate D2E/DX2 ! ! D7 D(8,1,2,11) 75.7884 estimate D2E/DX2 ! ! D8 D(8,1,2,15) 95.4016 estimate D2E/DX2 ! ! D9 D(10,1,2,3) -48.5337 estimate D2E/DX2 ! ! D10 D(10,1,2,5) 115.9617 estimate D2E/DX2 ! ! D11 D(10,1,2,11) -0.032 estimate D2E/DX2 ! ! D12 D(10,1,2,15) 19.5812 estimate D2E/DX2 ! ! D13 D(12,1,2,3) -71.0776 estimate D2E/DX2 ! ! D14 D(12,1,2,5) 93.4178 estimate D2E/DX2 ! ! D15 D(12,1,2,11) -22.5759 estimate D2E/DX2 ! ! D16 D(12,1,2,15) -2.9626 estimate D2E/DX2 ! ! D17 D(2,1,10,3) 23.8323 estimate D2E/DX2 ! ! D18 D(2,1,10,7) 49.9112 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 0.0645 estimate D2E/DX2 ! ! D20 D(2,1,10,13) 123.0677 estimate D2E/DX2 ! ! D21 D(4,1,10,3) 146.4293 estimate D2E/DX2 ! ! D22 D(4,1,10,7) 172.5082 estimate D2E/DX2 ! ! D23 D(4,1,10,11) 122.6614 estimate D2E/DX2 ! ! D24 D(4,1,10,13) -114.3353 estimate D2E/DX2 ! ! D25 D(12,1,10,3) 177.5553 estimate D2E/DX2 ! ! D26 D(12,1,10,7) -156.3658 estimate D2E/DX2 ! ! D27 D(12,1,10,11) 153.7874 estimate D2E/DX2 ! ! D28 D(12,1,10,13) -83.2093 estimate D2E/DX2 ! ! D29 D(16,1,10,3) 119.3732 estimate D2E/DX2 ! ! D30 D(16,1,10,7) 145.4521 estimate D2E/DX2 ! ! D31 D(16,1,10,11) 95.6053 estimate D2E/DX2 ! ! D32 D(16,1,10,13) -141.3914 estimate D2E/DX2 ! ! D33 D(1,2,3,6) 179.2115 estimate D2E/DX2 ! ! D34 D(1,2,3,7) -28.0421 estimate D2E/DX2 ! ! D35 D(1,2,3,10) 48.6525 estimate D2E/DX2 ! ! D36 D(1,2,3,14) 71.4854 estimate D2E/DX2 ! ! D37 D(5,2,3,6) 14.6984 estimate D2E/DX2 ! ! D38 D(5,2,3,7) 167.4448 estimate D2E/DX2 ! ! D39 D(5,2,3,10) -115.8606 estimate D2E/DX2 ! ! D40 D(5,2,3,14) -93.0277 estimate D2E/DX2 ! ! D41 D(9,2,3,6) 130.5505 estimate D2E/DX2 ! ! D42 D(9,2,3,7) -76.7032 estimate D2E/DX2 ! ! D43 D(9,2,3,10) -0.0086 estimate D2E/DX2 ! ! D44 D(9,2,3,14) 22.8244 estimate D2E/DX2 ! ! D45 D(16,2,3,6) 111.0539 estimate D2E/DX2 ! ! D46 D(16,2,3,7) -96.1998 estimate D2E/DX2 ! ! D47 D(16,2,3,10) -19.5052 estimate D2E/DX2 ! ! D48 D(16,2,3,14) 3.3278 estimate D2E/DX2 ! ! D49 D(3,2,9,4) 153.7699 estimate D2E/DX2 ! ! D50 D(3,2,9,8) 95.5909 estimate D2E/DX2 ! ! D51 D(3,2,9,10) 0.0174 estimate D2E/DX2 ! ! D52 D(3,2,9,12) 122.6548 estimate D2E/DX2 ! ! D53 D(5,2,9,4) -83.2579 estimate D2E/DX2 ! ! D54 D(5,2,9,8) -141.4369 estimate D2E/DX2 ! ! D55 D(5,2,9,10) 122.9896 estimate D2E/DX2 ! ! D56 D(5,2,9,12) -114.373 estimate D2E/DX2 ! ! D57 D(11,2,9,4) 177.5583 estimate D2E/DX2 ! ! D58 D(11,2,9,8) 119.3793 estimate D2E/DX2 ! ! D59 D(11,2,9,10) 23.8057 estimate D2E/DX2 ! ! D60 D(11,2,9,12) 146.4432 estimate D2E/DX2 ! ! D61 D(15,2,9,4) -156.3607 estimate D2E/DX2 ! ! D62 D(15,2,9,8) 145.4603 estimate D2E/DX2 ! ! D63 D(15,2,9,10) 49.8867 estimate D2E/DX2 ! ! D64 D(15,2,9,12) 172.5242 estimate D2E/DX2 ! ! D65 D(1,2,11,6) -153.5143 estimate D2E/DX2 ! ! D66 D(1,2,11,7) -95.4508 estimate D2E/DX2 ! ! D67 D(1,2,11,10) 0.0647 estimate D2E/DX2 ! ! D68 D(1,2,11,14) -122.6244 estimate D2E/DX2 ! ! D69 D(5,2,11,6) 83.229 estimate D2E/DX2 ! ! D70 D(5,2,11,7) 141.2924 estimate D2E/DX2 ! ! D71 D(5,2,11,10) -123.1921 estimate D2E/DX2 ! ! D72 D(5,2,11,14) 114.1188 estimate D2E/DX2 ! ! D73 D(9,2,11,6) -177.2659 estimate D2E/DX2 ! ! D74 D(9,2,11,7) -119.2025 estimate D2E/DX2 ! ! D75 D(9,2,11,10) -23.687 estimate D2E/DX2 ! ! D76 D(9,2,11,14) -146.3761 estimate D2E/DX2 ! ! D77 D(16,2,11,6) 156.714 estimate D2E/DX2 ! ! D78 D(16,2,11,7) -145.2226 estimate D2E/DX2 ! ! D79 D(16,2,11,10) -49.7071 estimate D2E/DX2 ! ! D80 D(16,2,11,14) -172.3962 estimate D2E/DX2 ! ! D81 D(9,2,16,1) 54.7018 estimate D2E/DX2 ! ! D82 D(2,3,10,1) -23.7137 estimate D2E/DX2 ! ! D83 D(2,3,10,8) -49.7319 estimate D2E/DX2 ! ! D84 D(2,3,10,9) 0.0174 estimate D2E/DX2 ! ! D85 D(2,3,10,13) -123.285 estimate D2E/DX2 ! ! D86 D(6,3,10,1) -146.3594 estimate D2E/DX2 ! ! D87 D(6,3,10,8) -172.3777 estimate D2E/DX2 ! ! D88 D(6,3,10,9) -122.6284 estimate D2E/DX2 ! ! D89 D(6,3,10,13) 114.0693 estimate D2E/DX2 ! ! D90 D(14,3,10,1) -177.2653 estimate D2E/DX2 ! ! D91 D(14,3,10,8) 156.7165 estimate D2E/DX2 ! ! D92 D(14,3,10,9) -153.5342 estimate D2E/DX2 ! ! D93 D(14,3,10,13) 83.1634 estimate D2E/DX2 ! ! D94 D(15,3,10,1) -119.1932 estimate D2E/DX2 ! ! D95 D(15,3,10,8) -145.2115 estimate D2E/DX2 ! ! D96 D(15,3,10,9) -95.4621 estimate D2E/DX2 ! ! D97 D(15,3,10,13) 141.2355 estimate D2E/DX2 ! ! D98 D(11,3,15,2) 115.7807 estimate D2E/DX2 ! ! D99 D(3,7,10,11) 54.0058 estimate D2E/DX2 ! ! D100 D(1,8,9,10) 115.4682 estimate D2E/DX2 ! ! D101 D(2,9,10,3) -0.0086 estimate D2E/DX2 ! ! D102 D(2,9,10,7) 19.6012 estimate D2E/DX2 ! ! D103 D(2,9,10,11) -48.4566 estimate D2E/DX2 ! ! D104 D(2,9,10,13) 116.1057 estimate D2E/DX2 ! ! D105 D(4,9,10,3) -22.5451 estimate D2E/DX2 ! ! D106 D(4,9,10,7) -2.9353 estimate D2E/DX2 ! ! D107 D(4,9,10,11) -70.9931 estimate D2E/DX2 ! ! D108 D(4,9,10,13) 93.5692 estimate D2E/DX2 ! ! D109 D(12,9,10,3) -129.9096 estimate D2E/DX2 ! ! D110 D(12,9,10,7) -110.2998 estimate D2E/DX2 ! ! D111 D(12,9,10,11) -178.3576 estimate D2E/DX2 ! ! D112 D(12,9,10,13) -13.7953 estimate D2E/DX2 ! ! D113 D(16,9,10,3) 75.7498 estimate D2E/DX2 ! ! D114 D(16,9,10,7) 95.3596 estimate D2E/DX2 ! ! D115 D(16,9,10,11) 27.3019 estimate D2E/DX2 ! ! D116 D(16,9,10,13) -168.1358 estimate D2E/DX2 ! ! D117 D(1,10,11,2) -0.0318 estimate D2E/DX2 ! ! D118 D(1,10,11,6) 22.7962 estimate D2E/DX2 ! ! D119 D(1,10,11,14) 130.6064 estimate D2E/DX2 ! ! D120 D(1,10,11,15) -76.646 estimate D2E/DX2 ! ! D121 D(8,10,11,2) -19.5243 estimate D2E/DX2 ! ! D122 D(8,10,11,6) 3.3037 estimate D2E/DX2 ! ! D123 D(8,10,11,14) 111.1139 estimate D2E/DX2 ! ! D124 D(8,10,11,15) -96.1385 estimate D2E/DX2 ! ! D125 D(9,10,11,2) 48.5777 estimate D2E/DX2 ! ! D126 D(9,10,11,6) 71.4057 estimate D2E/DX2 ! ! D127 D(9,10,11,14) 179.216 estimate D2E/DX2 ! ! D128 D(9,10,11,15) -28.0365 estimate D2E/DX2 ! ! D129 D(13,10,11,2) -116.004 estimate D2E/DX2 ! ! D130 D(13,10,11,6) -93.176 estimate D2E/DX2 ! ! D131 D(13,10,11,14) 14.6342 estimate D2E/DX2 ! ! D132 D(13,10,11,15) 167.3818 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 1.078471 1.207803 0.252632 2 6 0 1.441620 0.001516 -0.305956 3 6 0 1.070828 -1.208401 0.254665 4 1 0 1.360043 2.129178 -0.222257 5 1 0 1.802964 -0.000348 -1.319466 6 1 0 1.361728 -2.129198 -0.215966 7 1 0 0.901426 -1.273655 1.312201 8 1 0 0.896485 1.276037 1.307560 9 6 0 -1.078901 1.207254 -0.252411 10 6 0 -1.442106 0.000727 0.305706 11 6 0 -1.069806 -1.208962 -0.254487 12 1 0 -1.361972 2.128453 0.221951 13 1 0 -1.805876 -0.001494 1.318334 14 1 0 -1.360829 -2.129961 0.215669 15 1 0 -0.898816 -1.274203 -1.311769 16 1 0 -0.895789 1.275567 -1.307146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378051 0.000000 3 C 2.416217 1.384082 0.000000 4 H 1.074120 2.130870 3.383864 0.000000 5 H 2.110927 1.075999 2.115019 2.436171 0.000000 6 H 3.381626 2.134110 1.074236 4.258381 2.438115 7 H 2.704009 2.129860 1.073004 3.760873 3.059371 8 H 1.072683 2.127207 2.703963 1.811927 3.058125 9 C 2.215699 2.794584 3.273203 2.607547 3.301826 10 C 2.795202 2.947881 2.789163 3.558242 3.629279 11 C 3.273074 2.788398 2.200352 4.128969 3.293590 12 H 2.608505 3.558465 4.129671 2.758023 4.113950 13 H 3.304176 3.631054 3.295974 4.115365 4.470091 14 H 4.134273 3.559354 2.600721 5.072986 4.111140 15 H 3.537989 2.848993 2.517448 4.227586 2.987036 16 H 2.516982 2.844128 3.532271 2.644695 2.985193 6 7 8 9 10 6 H 0.000000 7 H 1.810836 0.000000 8 H 3.759416 2.549700 0.000000 9 C 4.133995 3.539014 2.518013 0.000000 10 C 3.559523 2.851179 2.845898 1.378086 0.000000 11 C 2.600129 2.518819 3.532918 2.416235 1.384114 12 H 5.073254 4.229179 2.646845 1.074130 2.130882 13 H 4.112774 2.991306 2.989139 2.111115 1.075987 14 H 2.756560 2.655831 4.229481 3.381654 2.134137 15 H 2.653651 3.182152 4.072802 2.704126 2.129985 16 H 4.228414 4.073020 3.170005 1.072689 2.127198 11 12 13 14 15 11 C 0.000000 12 H 3.383888 0.000000 13 H 2.115075 2.436346 0.000000 14 H 1.074234 4.258419 2.438095 0.000000 15 H 1.073005 3.760968 3.059409 1.810758 0.000000 16 H 2.703934 1.811872 3.058151 3.759368 2.549776 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 1.078471 -1.207803 -0.252632 2 6 0 1.441620 -0.001516 0.305956 3 6 0 1.070828 1.208401 -0.254665 4 1 0 1.360043 -2.129178 0.222257 5 1 0 1.802964 0.000348 1.319466 6 1 0 1.361728 2.129198 0.215966 7 1 0 0.901426 1.273655 -1.312201 8 1 0 0.896485 -1.276037 -1.307560 9 6 0 -1.078901 -1.207254 0.252411 10 6 0 -1.442106 -0.000727 -0.305706 11 6 0 -1.069806 1.208962 0.254487 12 1 0 -1.361972 -2.128453 -0.221951 13 1 0 -1.805876 0.001494 -1.318334 14 1 0 -1.360829 2.129961 -0.215669 15 1 0 -0.898816 1.274203 1.311769 16 1 0 -0.895789 -1.275567 1.307146 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5605564 3.6478160 2.3236112 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 227.5403230247 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) = -231.614868113 A.U. after 12 cycles Convg = 0.3109D-08 -V/T = 2.0022 ********************************************************************** 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 -- -11.17090 -11.17013 -11.16949 -11.16883 -11.15303 Alpha occ. eigenvalues -- -11.15301 -1.08915 -1.03974 -0.93951 -0.87974 Alpha occ. eigenvalues -- -0.75788 -0.74719 -0.65308 -0.63715 -0.60323 Alpha occ. eigenvalues -- -0.57910 -0.52966 -0.51283 -0.50408 -0.49589 Alpha occ. eigenvalues -- -0.47955 -0.30365 -0.29917 Alpha virt. eigenvalues -- 0.15618 0.16992 0.28187 0.28802 0.31333 Alpha virt. eigenvalues -- 0.31894 0.32716 0.32977 0.37689 0.38185 Alpha virt. eigenvalues -- 0.38747 0.38756 0.41739 0.53976 0.53997 Alpha virt. eigenvalues -- 0.58269 0.58679 0.87478 0.88075 0.88578 Alpha virt. eigenvalues -- 0.93192 0.98243 0.99738 1.06131 1.07133 Alpha virt. eigenvalues -- 1.07213 1.08291 1.11542 1.13294 1.18200 Alpha virt. eigenvalues -- 1.24192 1.30040 1.30365 1.31635 1.33913 Alpha virt. eigenvalues -- 1.34761 1.38100 1.40381 1.41042 1.43295 Alpha virt. eigenvalues -- 1.46198 1.51162 1.60755 1.64670 1.65747 Alpha virt. eigenvalues -- 1.75765 1.86038 1.97117 2.23093 2.26090 Alpha virt. eigenvalues -- 2.65734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.301870 0.446339 -0.105732 0.390036 -0.040978 0.003062 2 C 0.446339 5.271829 0.436253 -0.046355 0.405814 -0.046021 3 C -0.105732 0.436253 5.301678 0.003041 -0.040729 0.389539 4 H 0.390036 -0.046355 0.003041 0.470480 -0.002133 -0.000058 5 H -0.040978 0.405814 -0.040729 -0.002133 0.464068 -0.002126 6 H 0.003062 -0.046021 0.389539 -0.000058 -0.002126 0.471297 7 H 0.000626 -0.051681 0.396706 -0.000016 0.002189 -0.023614 8 H 0.397499 -0.051773 0.000547 -0.023540 0.002196 -0.000015 9 C 0.089293 -0.035064 -0.016723 -0.006078 0.000115 0.000123 10 C -0.034985 -0.037847 -0.036048 0.000486 0.000026 0.000504 11 C -0.016729 -0.036148 0.103421 0.000118 0.000145 -0.006795 12 H -0.006046 0.000486 0.000118 -0.000050 -0.000007 0.000000 13 H 0.000114 0.000025 0.000144 -0.000007 0.000003 -0.000007 14 H 0.000123 0.000505 -0.006766 0.000000 -0.000007 -0.000032 15 H 0.000319 -0.003604 -0.011790 -0.000005 0.000262 -0.000227 16 H -0.011352 -0.003726 0.000312 -0.000245 0.000263 -0.000005 7 8 9 10 11 12 1 C 0.000626 0.397499 0.089293 -0.034985 -0.016729 -0.006046 2 C -0.051681 -0.051773 -0.035064 -0.037847 -0.036148 0.000486 3 C 0.396706 0.000547 -0.016723 -0.036048 0.103421 0.000118 4 H -0.000016 -0.023540 -0.006078 0.000486 0.000118 -0.000050 5 H 0.002189 0.002196 0.000115 0.000026 0.000145 -0.000007 6 H -0.023614 -0.000015 0.000123 0.000504 -0.006795 0.000000 7 H 0.470117 0.001812 0.000319 -0.003570 -0.011719 -0.000005 8 H 0.001812 0.468799 -0.011292 -0.003695 0.000313 -0.000243 9 C 0.000319 -0.011292 5.301855 0.446311 -0.105708 0.390035 10 C -0.003570 -0.003695 0.446311 5.271689 0.436258 -0.046345 11 C -0.011719 0.000313 -0.105708 0.436258 5.301664 0.003041 12 H -0.000005 -0.000243 0.390035 -0.046345 0.003041 0.470500 13 H 0.000258 0.000259 -0.040937 0.405814 -0.040710 -0.002133 14 H -0.000225 -0.000005 0.003061 -0.046009 0.389541 -0.000058 15 H 0.000512 0.000002 0.000634 -0.051675 0.396730 -0.000016 16 H 0.000002 0.000507 0.397528 -0.051791 0.000551 -0.023552 13 14 15 16 1 C 0.000114 0.000123 0.000319 -0.011352 2 C 0.000025 0.000505 -0.003604 -0.003726 3 C 0.000144 -0.006766 -0.011790 0.000312 4 H -0.000007 0.000000 -0.000005 -0.000245 5 H 0.000003 -0.000007 0.000262 0.000263 6 H -0.000007 -0.000032 -0.000227 -0.000005 7 H 0.000258 -0.000225 0.000512 0.000002 8 H 0.000259 -0.000005 0.000002 0.000507 9 C -0.040937 0.003061 0.000634 0.397528 10 C 0.405814 -0.046009 -0.051675 -0.051791 11 C -0.040710 0.389541 0.396730 0.000551 12 H -0.002133 -0.000058 -0.000016 -0.023552 13 H 0.463961 -0.002125 0.002187 0.002194 14 H -0.002125 0.471299 -0.023626 -0.000015 15 H 0.002187 -0.023626 0.470178 0.001810 16 H 0.002194 -0.000015 0.001810 0.468878 Mulliken atomic charges: 1 1 C -0.413462 2 C -0.249034 3 C -0.413971 4 H 0.214324 5 H 0.210899 6 H 0.214374 7 H 0.218289 8 H 0.218630 9 C -0.413473 10 C -0.249122 11 C -0.413972 12 H 0.214273 13 H 0.210960 14 H 0.214339 15 H 0.218308 16 H 0.218639 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019491 2 C -0.038135 3 C 0.018692 9 C 0.019440 10 C -0.038163 11 C 0.018675 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 595.8490 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0002 Z= 0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9548 YY= -35.6234 ZZ= -36.5994 XY= 0.0032 XZ= 1.9056 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2289 YY= 3.1025 ZZ= 2.1265 XY= 0.0032 XZ= 1.9056 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0233 YYY= -0.1248 ZZZ= 0.0007 XYY= -0.0007 XXY= 0.1519 XXZ= -0.0188 XZZ= 0.0070 YZZ= -0.0183 YYZ= 0.0025 XYZ= -0.0327 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -443.6957 YYYY= -307.7662 ZZZZ= -87.1065 XXXY= 0.0237 XXXZ= 13.6144 YYYX= 0.0087 YYYZ= -0.0038 ZZZX= 2.6002 ZZZY= -0.0014 XXYY= -116.6454 XXZZ= -79.0091 YYZZ= -68.7606 XXYZ= -0.0030 YYXZ= 4.1434 ZZXY= 0.0012 N-N= 2.275403230247D+02 E-N=-9.933502099279D+02 KE= 2.311117745667D+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 -0.009278637 -0.000036244 -0.002176332 2 6 -0.000001582 0.000009872 0.000002121 3 6 -0.013495313 0.000049888 -0.003231001 4 1 0.000013848 0.000020722 0.000037143 5 1 0.000025637 0.000000926 0.000008498 6 1 -0.000012311 -0.000012946 0.000006346 7 1 -0.000008106 -0.000037189 0.000004075 8 1 0.000013938 0.000013294 0.000018797 9 6 0.009237932 -0.000052436 0.002159827 10 6 -0.000001925 -0.000013620 -0.000036730 11 6 0.013508117 0.000046697 0.003228021 12 1 0.000017372 0.000020794 -0.000023224 13 1 0.000037309 0.000014495 0.000013776 14 1 0.000016721 -0.000015256 0.000004583 15 1 -0.000041234 -0.000022887 -0.000003942 16 1 -0.000031766 0.000013891 -0.000011958 ------------------------------------------------------------------- Cartesian Forces: Max 0.013508117 RMS 0.003434836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002858835 RMS 0.000486632 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006927 RMS(Int)= 0.00028430 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.078199 1.207848 0.252606 2 6 0 1.441554 0.001479 -0.305985 3 6 0 1.070826 -1.208463 0.254668 4 1 0 1.359922 2.129313 -0.222326 5 1 0 1.802903 -0.000380 -1.319492 6 1 0 1.361746 -2.129258 -0.215953 7 1 0 0.901436 -1.273712 1.312219 8 1 0 0.896358 1.276107 1.307635 9 6 0 -1.078629 1.207292 -0.252389 10 6 0 -1.442041 0.000687 0.305734 11 6 0 -1.069805 -1.209027 -0.254488 12 1 0 -1.361853 2.128583 0.222017 13 1 0 -1.805817 -0.001527 1.318360 14 1 0 -1.360847 -2.130021 0.215659 15 1 0 -0.898827 -1.274259 -1.311785 16 1 0 -0.895656 1.275653 -1.307221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378179 0.000000 3 C 2.416324 1.384099 0.000000 4 H 1.074256 2.131043 3.384059 0.000000 5 H 2.111044 1.075999 2.115037 2.436309 0.000000 6 H 3.381748 2.134130 1.074235 4.258576 2.438142 7 H 2.704102 2.129888 1.073017 3.761066 3.059399 8 H 1.072760 2.127366 2.704121 1.812081 3.058275 9 C 2.215158 2.794312 3.273093 2.607212 3.301577 10 C 2.794936 2.947766 2.789114 3.558215 3.629191 11 C 3.272972 2.788350 2.200350 4.129058 3.293556 12 H 2.608168 3.558434 4.129755 2.757807 4.113930 13 H 3.303932 3.630967 3.295939 4.115349 4.470026 14 H 4.134209 3.559334 2.600736 5.073100 4.111128 15 H 3.537910 2.848952 2.517467 4.227668 2.987001 16 H 2.516696 2.844036 3.532334 2.644497 2.985068 6 7 8 9 10 6 H 0.000000 7 H 1.810844 0.000000 8 H 3.759576 2.549828 0.000000 9 C 4.133923 3.538931 2.517734 0.000000 10 C 3.559501 2.851138 2.845806 1.378211 0.000000 11 C 2.600144 2.518838 3.532975 2.416336 1.384131 12 H 5.073363 4.229258 2.646658 1.074269 2.131051 13 H 4.112761 2.991272 2.989015 2.111232 1.075987 14 H 2.756592 2.655868 4.229550 3.381771 2.134157 15 H 2.653688 3.182192 4.072889 2.704209 2.130010 16 H 4.228491 4.073115 3.169982 1.072765 2.127369 11 12 13 14 15 11 C 0.000000 12 H 3.384079 0.000000 13 H 2.115093 2.436481 0.000000 14 H 1.074232 4.258609 2.438121 0.000000 15 H 1.073017 3.761154 3.059435 1.810767 0.000000 16 H 2.704109 1.812016 3.058310 3.759545 2.549918 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 1.078209 -1.207852 -0.252606 2 6 0 1.441554 -0.001480 0.305984 3 6 0 1.070816 1.208459 -0.254668 4 1 0 1.359940 -2.129315 0.222326 5 1 0 1.802904 0.000382 1.319492 6 1 0 1.361728 2.129256 0.215953 7 1 0 0.901425 1.273706 -1.312220 8 1 0 0.896369 -1.276112 -1.307636 9 6 0 -1.078618 -1.207314 0.252389 10 6 0 -1.442041 -0.000713 -0.305735 11 6 0 -1.069815 1.209004 0.254488 12 1 0 -1.361835 -2.128608 -0.222018 13 1 0 -1.805817 0.001499 -1.318360 14 1 0 -1.360865 2.129997 -0.215659 15 1 0 -0.898838 1.274239 1.311785 16 1 0 -0.895645 -1.275673 1.307221 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5601736 3.6483238 2.3237370 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 227.5394912254 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) = -231.614877845 A.U. after 8 cycles Convg = 0.4453D-08 -V/T = 2.0022 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 -0.009296323 0.000001949 -0.002199733 2 6 -0.000020815 -0.000017924 0.000055806 3 6 -0.013415277 0.000124092 -0.003238608 4 1 -0.000010598 -0.000064150 0.000083407 5 1 0.000023861 0.000004387 0.000010243 6 1 -0.000015663 -0.000012900 0.000002179 7 1 -0.000016249 -0.000035985 -0.000008639 8 1 0.000033062 0.000008418 -0.000035380 9 6 0.009255118 -0.000005565 0.002185646 10 6 0.000017529 -0.000044195 -0.000091289 11 6 0.013428113 0.000120775 0.003235861 12 1 0.000042482 -0.000065779 -0.000069620 13 1 0.000039058 0.000018519 0.000011818 14 1 0.000020067 -0.000015568 0.000008710 15 1 -0.000032952 -0.000022132 0.000008337 16 1 -0.000051414 0.000006057 0.000041264 ------------------------------------------------------------------- Cartesian Forces: Max 0.013428113 RMS 0.003424844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002837082 RMS 0.000483296 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006930 RMS(Int)= 0.00028416 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.078470 1.207867 0.252633 2 6 0 1.441556 0.001555 -0.305985 3 6 0 1.070555 -1.208439 0.254641 4 1 0 1.360061 2.129239 -0.222248 5 1 0 1.802906 -0.000315 -1.319492 6 1 0 1.361609 -2.129329 -0.216033 7 1 0 0.901293 -1.273737 1.312278 8 1 0 0.896495 1.276094 1.307576 9 6 0 -1.078900 1.207316 -0.252414 10 6 0 -1.442041 0.000764 0.305735 11 6 0 -1.069533 -1.209008 -0.254459 12 1 0 -1.361990 2.128512 0.221939 13 1 0 -1.805816 -0.001462 1.318360 14 1 0 -1.360709 -2.130097 0.215738 15 1 0 -0.898690 -1.274270 -1.311845 16 1 0 -0.895798 1.275625 -1.307164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378069 0.000000 3 C 2.416320 1.384207 0.000000 4 H 1.074119 2.130889 3.383982 0.000000 5 H 2.110945 1.075999 2.115135 2.436197 0.000000 6 H 3.381818 2.134280 1.074376 4.258572 2.438250 7 H 2.704182 2.130030 1.073084 3.761048 3.059530 8 H 1.072695 2.127233 2.704048 1.811936 3.058152 9 C 2.215698 2.794535 3.273092 2.607562 3.301792 10 C 2.795155 2.947767 2.788892 3.558222 3.629193 11 C 3.272971 2.788133 2.199808 4.128905 3.293347 12 H 2.608520 3.558444 4.129600 2.758055 4.113938 13 H 3.304142 3.630968 3.295725 4.115354 4.470027 14 H 4.134363 3.559329 2.600386 5.073102 4.111126 15 H 3.538045 2.848901 2.517168 4.227654 2.986911 16 H 2.517001 2.844088 3.532188 2.644732 2.985160 6 7 8 9 10 6 H 0.000000 7 H 1.810983 0.000000 8 H 3.759604 2.549840 0.000000 9 C 4.134079 3.539075 2.518032 0.000000 10 C 3.559493 2.851087 2.845857 1.378104 0.000000 11 C 2.599792 2.518533 3.532839 2.416343 1.384243 12 H 5.073364 4.229255 2.646882 1.074129 2.130902 13 H 4.112756 2.991181 2.989106 2.111134 1.075987 14 H 2.756346 2.655636 4.229564 3.381850 2.134311 15 H 2.653466 3.182131 4.072888 2.704282 2.130143 16 H 4.228495 4.073115 3.170045 1.072702 2.127227 11 12 13 14 15 11 C 0.000000 12 H 3.384011 0.000000 13 H 2.115193 2.436373 0.000000 14 H 1.074371 4.258614 2.438233 0.000000 15 H 1.073085 3.761126 3.059559 1.810914 0.000000 16 H 2.704029 1.811880 3.058180 3.759563 2.549901 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 1.078480 -1.207845 -0.252633 2 6 0 1.441556 -0.001531 0.305985 3 6 0 1.070545 1.208461 -0.254640 4 1 0 1.360079 -2.129215 0.222248 5 1 0 1.802906 0.000343 1.319493 6 1 0 1.361592 2.129353 0.216033 7 1 0 0.901282 1.273758 -1.312277 8 1 0 0.896506 -1.276074 -1.307576 9 6 0 -1.078890 -1.207312 0.252415 10 6 0 -1.442041 -0.000763 -0.305734 11 6 0 -1.069543 1.209012 0.254459 12 1 0 -1.361973 -2.128511 -0.221939 13 1 0 -1.805816 0.001460 -1.318360 14 1 0 -1.360726 2.130099 -0.215738 15 1 0 -0.898701 1.274276 1.311845 16 1 0 -0.895788 -1.275619 1.307165 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5601740 3.6483207 2.3237355 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 227.5394717602 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) = -231.614882380 A.U. after 7 cycles Convg = 0.9463D-08 -V/T = 2.0022 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 -0.009198297 -0.000111574 -0.002184857 2 6 -0.000020480 0.000045327 0.000054904 3 6 -0.013515649 -0.000001345 -0.003252909 4 1 0.000010663 0.000021141 0.000033092 5 1 0.000023964 -0.000002863 0.000010425 6 1 -0.000037675 0.000074412 0.000053086 7 1 0.000011261 -0.000029724 -0.000052279 8 1 0.000005629 0.000012474 0.000006439 9 6 0.009157528 -0.000127896 0.002168050 10 6 0.000017106 0.000018894 -0.000088733 11 6 0.013528543 0.000004295 0.003248404 12 1 0.000020512 0.000020867 -0.000019132 13 1 0.000038994 0.000011185 0.000012043 14 1 0.000041699 0.000070562 -0.000042044 15 1 -0.000060211 -0.000018407 0.000052685 16 1 -0.000023586 0.000012651 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.013528543 RMS 0.003430405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002847628 RMS 0.000483714 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 --- -0.02299 0.00442 0.01793 0.01861 0.02072 Eigenvalues --- 0.02539 0.03357 0.03810 0.03860 0.03910 Eigenvalues --- 0.04140 0.04221 0.04424 0.04909 0.04928 Eigenvalues --- 0.05018 0.05093 0.05625 0.05870 0.06212 Eigenvalues --- 0.06537 0.06571 0.06705 0.09446 0.10003 Eigenvalues --- 0.10137 0.10414 0.12306 0.25441 0.25494 Eigenvalues --- 0.25812 0.26732 0.27809 0.28321 0.28813 Eigenvalues --- 0.28923 0.32134 0.32900 0.33037 0.33716 Eigenvalues --- 0.36483 0.36485 Eigenvectors required to have negative eigenvalues: R17 R4 R21 R18 R6 1 0.31574 -0.30756 0.24003 0.23966 -0.23546 R20 R23 R19 R7 R24 1 -0.23487 0.16674 0.16343 -0.16149 -0.15873 RFO step: Lambda0=9.256841865D-05 Lambda=-5.25203229D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.00854112 RMS(Int)= 0.00011176 Iteration 2 RMS(Cart)= 0.00007646 RMS(Int)= 0.00007689 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60414 0.00055 0.00000 0.00510 0.00498 2.60912 R2 2.02979 0.00048 0.00000 0.00065 0.00059 2.03038 R3 2.02708 0.00034 0.00000 0.00081 0.00084 2.02792 R4 4.18706 -0.00195 0.00000 -0.11142 -0.11144 4.07562 R5 5.28217 -0.00121 0.00000 -0.07415 -0.07410 5.20806 R6 4.92936 -0.00114 0.00000 -0.08153 -0.08148 4.84788 R7 4.75641 -0.00092 0.00000 -0.06423 -0.06426 4.69215 R8 2.61554 0.00071 0.00000 0.00040 0.00028 2.61582 R9 2.03334 0.00000 0.00000 -0.00123 -0.00123 2.03212 R10 5.28100 -0.00124 0.00000 -0.07468 -0.07464 5.20636 R11 5.26931 -0.00157 0.00000 -0.06608 -0.06602 5.20329 R12 5.38382 -0.00061 0.00000 -0.03437 -0.03436 5.34946 R13 5.37462 -0.00053 0.00000 -0.03512 -0.03513 5.33950 R14 2.03001 0.00074 0.00000 0.00068 0.00065 2.03066 R15 2.02768 0.00047 0.00000 0.00088 0.00088 2.02856 R16 5.27075 -0.00161 0.00000 -0.06663 -0.06658 5.20417 R17 4.15806 -0.00286 0.00000 -0.09140 -0.09139 4.06667 R18 4.91465 -0.00170 0.00000 -0.06550 -0.06548 4.84917 R19 4.75729 -0.00139 0.00000 -0.05339 -0.05338 4.70391 R20 4.92755 -0.00111 0.00000 -0.08112 -0.08107 4.84648 R21 4.91353 -0.00172 0.00000 -0.06573 -0.06572 4.84781 R22 5.38795 -0.00063 0.00000 -0.03522 -0.03520 5.35274 R23 4.75988 -0.00144 0.00000 -0.05443 -0.05445 4.70543 R24 4.75836 -0.00090 0.00000 -0.06331 -0.06331 4.69505 R25 5.37797 -0.00054 0.00000 -0.03451 -0.03452 5.34345 R26 2.60421 0.00053 0.00000 0.00488 0.00476 2.60897 R27 2.02981 0.00050 0.00000 0.00069 0.00063 2.03044 R28 2.02709 0.00034 0.00000 0.00083 0.00086 2.02795 R29 2.61560 0.00072 0.00000 0.00063 0.00051 2.61611 R30 2.03332 0.00000 0.00000 -0.00124 -0.00124 2.03208 R31 2.03001 0.00073 0.00000 0.00066 0.00062 2.03063 R32 2.02769 0.00046 0.00000 0.00085 0.00086 2.02854 A1 2.09738 -0.00014 0.00000 -0.00869 -0.00888 2.08851 A2 2.09327 -0.00006 0.00000 -0.00252 -0.00288 2.09039 A3 1.43772 -0.00006 0.00000 0.00415 0.00412 1.44184 A4 2.15403 0.00026 0.00000 0.01620 0.01627 2.17030 A5 2.00944 -0.00009 0.00000 -0.00681 -0.00725 2.00219 A6 2.23345 0.00047 0.00000 0.01977 0.01987 2.25332 A7 1.50806 0.00015 0.00000 0.00962 0.00961 1.51767 A8 1.47921 0.00010 0.00000 0.00507 0.00506 1.48427 A9 1.40036 0.00025 0.00000 0.01371 0.01368 1.41405 A10 2.06537 0.00055 0.00000 0.02621 0.02624 2.09161 A11 0.80790 0.00035 0.00000 0.01186 0.01196 0.81986 A12 0.81768 0.00036 0.00000 0.01297 0.01306 0.83074 A13 0.72178 0.00028 0.00000 0.00998 0.01001 0.73179 A14 2.12990 -0.00015 0.00000 -0.00476 -0.00490 2.12500 A15 2.06215 0.00003 0.00000 -0.00030 -0.00033 2.06182 A16 1.70639 0.00010 0.00000 -0.00518 -0.00516 1.70123 A17 1.89503 0.00012 0.00000 -0.00565 -0.00569 1.88934 A18 2.06006 0.00003 0.00000 0.00035 0.00033 2.06039 A19 1.69892 -0.00011 0.00000 -0.00102 -0.00099 1.69794 A20 1.89021 -0.00009 0.00000 -0.00102 -0.00107 1.88914 A21 1.89830 0.00006 0.00000 0.00104 0.00104 1.89934 A22 1.89557 0.00006 0.00000 0.00138 0.00138 1.89695 A23 1.51333 -0.00009 0.00000 -0.00205 -0.00204 1.51129 A24 1.51596 -0.00006 0.00000 -0.00273 -0.00270 1.51326 A25 0.89516 0.00045 0.00000 0.01256 0.01265 0.90781 A26 0.99920 0.00042 0.00000 0.01204 0.01208 1.01128 A27 1.00126 0.00045 0.00000 0.01209 0.01211 1.01337 A28 0.92876 0.00035 0.00000 0.00961 0.00960 0.93836 A29 2.09359 -0.00025 0.00000 -0.00709 -0.00718 2.08641 A30 2.08825 -0.00001 0.00000 -0.00101 -0.00121 2.08704 A31 1.44024 0.00006 0.00000 0.00205 0.00203 1.44227 A32 2.15816 0.00053 0.00000 0.01185 0.01191 2.17007 A33 2.00691 -0.00021 0.00000 -0.00665 -0.00692 1.99999 A34 2.24412 0.00059 0.00000 0.01679 0.01685 2.26096 A35 1.51365 0.00016 0.00000 0.00851 0.00848 1.52214 A36 1.48756 0.00011 0.00000 0.00477 0.00476 1.49232 A37 1.41579 0.00027 0.00000 0.00966 0.00962 1.42542 A38 2.08076 0.00073 0.00000 0.02017 0.02016 2.10093 A39 0.81137 0.00049 0.00000 0.00970 0.00977 0.82114 A40 0.82004 0.00047 0.00000 0.01053 0.01058 0.83061 A41 0.72254 0.00043 0.00000 0.00825 0.00828 0.73082 A42 0.80814 0.00036 0.00000 0.01195 0.01205 0.82019 A43 0.81769 0.00035 0.00000 0.01274 0.01281 0.83050 A44 1.43813 -0.00005 0.00000 0.00437 0.00434 1.44247 A45 2.23468 0.00046 0.00000 0.01967 0.01977 2.25445 A46 0.72183 0.00029 0.00000 0.01007 0.01009 0.73192 A47 2.15481 0.00027 0.00000 0.01649 0.01656 2.17137 A48 1.50892 0.00013 0.00000 0.00942 0.00941 1.51833 A49 1.39914 0.00022 0.00000 0.01289 0.01283 1.41197 A50 1.48039 0.00010 0.00000 0.00527 0.00527 1.48566 A51 2.06405 0.00054 0.00000 0.02555 0.02555 2.08960 A52 2.09734 -0.00015 0.00000 -0.00878 -0.00898 2.08836 A53 2.09320 0.00000 0.00000 -0.00143 -0.00176 2.09144 A54 2.00932 -0.00014 0.00000 -0.00764 -0.00809 2.00123 A55 0.89491 0.00045 0.00000 0.01256 0.01265 0.90756 A56 0.99860 0.00046 0.00000 0.01238 0.01243 1.01103 A57 1.69832 -0.00009 0.00000 -0.00079 -0.00075 1.69757 A58 1.90035 0.00005 0.00000 0.00088 0.00087 1.90122 A59 1.00077 0.00043 0.00000 0.01169 0.01170 1.01248 A60 1.70588 0.00009 0.00000 -0.00541 -0.00538 1.70050 A61 1.89750 0.00005 0.00000 0.00141 0.00140 1.89891 A62 0.92804 0.00036 0.00000 0.00956 0.00955 0.93758 A63 1.89406 0.00014 0.00000 -0.00552 -0.00555 1.88851 A64 1.51551 -0.00011 0.00000 -0.00208 -0.00207 1.51344 A65 1.88925 -0.00009 0.00000 -0.00120 -0.00125 1.88799 A66 1.51821 -0.00007 0.00000 -0.00283 -0.00280 1.51541 A67 2.12984 -0.00014 0.00000 -0.00477 -0.00491 2.12492 A68 2.06242 0.00003 0.00000 -0.00038 -0.00040 2.06202 A69 2.06012 0.00002 0.00000 0.00044 0.00042 2.06054 A70 0.81158 0.00048 0.00000 0.00961 0.00968 0.82125 A71 0.81998 0.00049 0.00000 0.01073 0.01079 0.83077 A72 1.44076 0.00005 0.00000 0.00182 0.00179 1.44255 A73 2.24499 0.00060 0.00000 0.01681 0.01687 2.26186 A74 0.72249 0.00043 0.00000 0.00818 0.00820 0.73069 A75 2.15899 0.00051 0.00000 0.01156 0.01162 2.17061 A76 1.51419 0.00017 0.00000 0.00863 0.00860 1.52280 A77 1.41421 0.00032 0.00000 0.01048 0.01047 1.42468 A78 1.48847 0.00009 0.00000 0.00454 0.00453 1.49300 A79 2.07900 0.00077 0.00000 0.02086 0.02088 2.09987 A80 2.09359 -0.00023 0.00000 -0.00701 -0.00710 2.08649 A81 2.08840 -0.00011 0.00000 -0.00196 -0.00219 2.08622 A82 2.00677 -0.00014 0.00000 -0.00593 -0.00621 2.00057 D1 -3.11255 0.00001 0.00000 -0.00488 -0.00483 -3.11738 D2 -0.24156 -0.00037 0.00000 -0.02487 -0.02481 -0.26637 D3 -2.26604 -0.00052 0.00000 -0.02298 -0.02293 -2.28897 D4 -1.92372 -0.00034 0.00000 -0.01903 -0.01897 -1.94269 D5 0.47624 0.00078 0.00000 0.04267 0.04262 0.51886 D6 -2.93596 0.00040 0.00000 0.02267 0.02264 -2.91332 D7 1.32276 0.00025 0.00000 0.02456 0.02451 1.34727 D8 1.66507 0.00044 0.00000 0.02851 0.02848 1.69355 D9 -0.84707 0.00050 0.00000 0.01878 0.01878 -0.82829 D10 2.02391 0.00012 0.00000 -0.00122 -0.00120 2.02272 D11 -0.00056 -0.00003 0.00000 0.00067 0.00068 0.00012 D12 0.34176 0.00015 0.00000 0.00463 0.00464 0.34640 D13 -1.24054 0.00031 0.00000 0.01467 0.01463 -1.22591 D14 1.63045 -0.00007 0.00000 -0.00532 -0.00535 1.62510 D15 -0.39402 -0.00022 0.00000 -0.00343 -0.00347 -0.39750 D16 -0.05171 -0.00004 0.00000 0.00052 0.00049 -0.05122 D17 0.41595 -0.00006 0.00000 -0.00481 -0.00485 0.41110 D18 0.87112 0.00000 0.00000 -0.00436 -0.00439 0.86672 D19 0.00113 0.00007 0.00000 -0.00137 -0.00137 -0.00024 D20 2.14794 0.00007 0.00000 -0.00093 -0.00094 2.14700 D21 2.55567 -0.00013 0.00000 -0.00601 -0.00608 2.54959 D22 3.01084 -0.00008 0.00000 -0.00555 -0.00562 3.00521 D23 2.14085 -0.00001 0.00000 -0.00256 -0.00259 2.13825 D24 -1.99553 -0.00001 0.00000 -0.00213 -0.00217 -1.99769 D25 3.09892 -0.00003 0.00000 0.00118 0.00116 3.10009 D26 -2.72910 0.00003 0.00000 0.00163 0.00162 -2.72748 D27 2.68410 0.00010 0.00000 0.00462 0.00465 2.68874 D28 -1.45228 0.00010 0.00000 0.00506 0.00507 -1.44720 D29 2.08345 -0.00007 0.00000 -0.00043 -0.00045 2.08301 D30 2.53862 -0.00002 0.00000 0.00002 0.00001 2.53863 D31 1.66863 0.00005 0.00000 0.00301 0.00304 1.67166 D32 -2.46775 0.00005 0.00000 0.00345 0.00346 -2.46428 D33 3.12783 0.00024 0.00000 -0.00095 -0.00097 3.12687 D34 -0.48943 -0.00093 0.00000 -0.03752 -0.03749 -0.52691 D35 0.84915 -0.00043 0.00000 -0.02012 -0.02010 0.82904 D36 1.24766 -0.00020 0.00000 -0.01675 -0.01671 1.23094 D37 0.25654 0.00062 0.00000 0.01911 0.01909 0.27563 D38 2.92246 -0.00055 0.00000 -0.01745 -0.01743 2.90503 D39 -2.02215 -0.00005 0.00000 -0.00005 -0.00004 -2.02219 D40 -1.62364 0.00018 0.00000 0.00332 0.00334 -1.62030 D41 2.27854 0.00064 0.00000 0.01984 0.01982 2.29836 D42 -1.33872 -0.00053 0.00000 -0.01672 -0.01670 -1.35542 D43 -0.00015 -0.00003 0.00000 0.00068 0.00069 0.00054 D44 0.39836 0.00020 0.00000 0.00405 0.00407 0.40244 D45 1.93826 0.00051 0.00000 0.01539 0.01537 1.95363 D46 -1.67900 -0.00065 0.00000 -0.02117 -0.02115 -1.70015 D47 -0.34043 -0.00016 0.00000 -0.00377 -0.00377 -0.34419 D48 0.05808 0.00007 0.00000 -0.00040 -0.00038 0.05770 D49 2.68379 0.00009 0.00000 0.00461 0.00464 2.68843 D50 1.66838 0.00003 0.00000 0.00279 0.00281 1.67119 D51 0.00030 0.00007 0.00000 -0.00138 -0.00138 -0.00107 D52 2.14073 -0.00001 0.00000 -0.00251 -0.00253 2.13820 D53 -1.45312 0.00010 0.00000 0.00490 0.00491 -1.44822 D54 -2.46854 0.00004 0.00000 0.00307 0.00308 -2.46546 D55 2.14657 0.00007 0.00000 -0.00110 -0.00110 2.14547 D56 -1.99618 -0.00001 0.00000 -0.00222 -0.00226 -1.99844 D57 3.09898 -0.00003 0.00000 0.00120 0.00118 3.10015 D58 2.08356 -0.00009 0.00000 -0.00063 -0.00065 2.08291 D59 0.41549 -0.00006 0.00000 -0.00480 -0.00483 0.41065 D60 2.55592 -0.00014 0.00000 -0.00592 -0.00599 2.54992 D61 -2.72901 0.00003 0.00000 0.00177 0.00175 -2.72726 D62 2.53876 -0.00003 0.00000 -0.00006 -0.00007 2.53869 D63 0.87069 0.00001 0.00000 -0.00423 -0.00426 0.86643 D64 3.01112 -0.00007 0.00000 -0.00535 -0.00542 3.00570 D65 -2.67933 -0.00007 0.00000 -0.00590 -0.00592 -2.68525 D66 -1.66593 0.00005 0.00000 -0.00452 -0.00454 -1.67047 D67 0.00113 0.00007 0.00000 -0.00138 -0.00137 -0.00024 D68 -2.14020 0.00013 0.00000 0.00036 0.00037 -2.13983 D69 1.45262 -0.00017 0.00000 -0.00353 -0.00355 1.44907 D70 2.46602 -0.00006 0.00000 -0.00216 -0.00217 2.46385 D71 -2.15011 -0.00003 0.00000 0.00098 0.00100 -2.14911 D72 1.99175 0.00003 0.00000 0.00272 0.00275 1.99450 D73 -3.09387 -0.00005 0.00000 -0.00062 -0.00060 -3.09447 D74 -2.08048 0.00007 0.00000 0.00076 0.00078 -2.07969 D75 -0.41342 0.00009 0.00000 0.00390 0.00395 -0.40946 D76 -2.55474 0.00015 0.00000 0.00564 0.00570 -2.54905 D77 2.73517 -0.00006 0.00000 -0.00162 -0.00158 2.73359 D78 -2.53461 0.00006 0.00000 -0.00024 -0.00020 -2.53481 D79 -0.86755 0.00009 0.00000 0.00290 0.00297 -0.86458 D80 -3.00888 0.00014 0.00000 0.00464 0.00472 -3.00417 D81 0.95473 -0.00027 0.00000 -0.01246 -0.01268 0.94205 D82 -0.41388 0.00009 0.00000 0.00387 0.00392 -0.40996 D83 -0.86799 0.00007 0.00000 0.00275 0.00281 -0.86518 D84 0.00030 0.00007 0.00000 -0.00138 -0.00138 -0.00107 D85 -2.15173 -0.00003 0.00000 0.00118 0.00119 -2.15054 D86 -2.55445 0.00016 0.00000 0.00554 0.00560 -2.54885 D87 -3.00856 0.00014 0.00000 0.00442 0.00449 -3.00406 D88 -2.14027 0.00013 0.00000 0.00029 0.00031 -2.13996 D89 1.99088 0.00004 0.00000 0.00285 0.00288 1.99376 D90 -3.09386 -0.00005 0.00000 -0.00066 -0.00064 -3.09450 D91 2.73522 -0.00006 0.00000 -0.00178 -0.00175 2.73347 D92 -2.67968 -0.00007 0.00000 -0.00591 -0.00593 -2.68561 D93 1.45148 -0.00017 0.00000 -0.00335 -0.00336 1.44811 D94 -2.08031 0.00009 0.00000 0.00089 0.00091 -2.07940 D95 -2.53442 0.00007 0.00000 -0.00023 -0.00020 -2.53462 D96 -1.66613 0.00007 0.00000 -0.00436 -0.00438 -1.67051 D97 2.46502 -0.00003 0.00000 -0.00180 -0.00181 2.46321 D98 2.02075 0.00009 0.00000 -0.00065 -0.00060 2.02015 D99 0.94258 -0.00039 0.00000 -0.00916 -0.00930 0.93328 D100 2.01530 0.00004 0.00000 0.00026 0.00034 2.01564 D101 -0.00015 -0.00003 0.00000 0.00068 0.00069 0.00054 D102 0.34211 0.00014 0.00000 0.00448 0.00449 0.34660 D103 -0.84573 0.00049 0.00000 0.01869 0.01870 -0.82703 D104 2.02643 0.00010 0.00000 -0.00136 -0.00134 2.02509 D105 -0.39349 -0.00023 0.00000 -0.00353 -0.00358 -0.39707 D106 -0.05123 -0.00006 0.00000 0.00026 0.00022 -0.05101 D107 -1.23906 0.00029 0.00000 0.01448 0.01442 -1.22464 D108 1.63309 -0.00010 0.00000 -0.00558 -0.00561 1.62748 D109 -2.26735 -0.00051 0.00000 -0.02297 -0.02291 -2.29026 D110 -1.92510 -0.00034 0.00000 -0.01917 -0.01911 -1.94420 D111 -3.11293 0.00001 0.00000 -0.00496 -0.00490 -3.11783 D112 -0.24077 -0.00037 0.00000 -0.02501 -0.02494 -0.26571 D113 1.32208 0.00026 0.00000 0.02432 0.02429 1.34637 D114 1.66434 0.00043 0.00000 0.02812 0.02810 1.69243 D115 0.47651 0.00078 0.00000 0.04233 0.04230 0.51880 D116 -2.93452 0.00040 0.00000 0.02228 0.02226 -2.91226 D117 -0.00056 -0.00003 0.00000 0.00067 0.00068 0.00012 D118 0.39787 0.00018 0.00000 0.00392 0.00394 0.40181 D119 2.27951 0.00064 0.00000 0.01973 0.01971 2.29922 D120 -1.33773 -0.00053 0.00000 -0.01704 -0.01701 -1.35473 D121 -0.34076 -0.00017 0.00000 -0.00395 -0.00395 -0.34471 D122 0.05766 0.00004 0.00000 -0.00069 -0.00068 0.05698 D123 1.93930 0.00050 0.00000 0.01511 0.01509 1.95439 D124 -1.67793 -0.00067 0.00000 -0.02166 -0.02163 -1.69957 D125 0.84784 -0.00043 0.00000 -0.02020 -0.02018 0.82766 D126 1.24627 -0.00022 0.00000 -0.01694 -0.01691 1.22935 D127 3.12791 0.00024 0.00000 -0.00113 -0.00115 3.12676 D128 -0.48933 -0.00093 0.00000 -0.03791 -0.03787 -0.52719 D129 -2.02465 -0.00004 0.00000 -0.00005 -0.00004 -2.02469 D130 -1.62623 0.00017 0.00000 0.00321 0.00323 -1.62300 D131 0.25542 0.00062 0.00000 0.01901 0.01899 0.27441 D132 2.92136 -0.00054 0.00000 -0.01776 -0.01773 2.90364 Item Value Threshold Converged? Maximum Force 0.002859 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.055586 0.001800 NO RMS Displacement 0.008538 0.001200 NO Predicted change in Energy=-2.086231D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.049063 1.207629 0.248831 2 6 0 1.427128 0.001026 -0.305670 3 6 0 1.046744 -1.207731 0.251383 4 1 0 1.344603 2.126004 -0.224083 5 1 0 1.789129 -0.000427 -1.318256 6 1 0 1.349770 -2.125922 -0.217470 7 1 0 0.891827 -1.277305 1.311332 8 1 0 0.886221 1.280004 1.307061 9 6 0 -1.049487 1.206693 -0.248722 10 6 0 -1.427627 0.000038 0.305414 11 6 0 -1.045762 -1.208679 -0.251094 12 1 0 -1.346585 2.124927 0.223563 13 1 0 -1.791980 -0.001525 1.317133 14 1 0 -1.348761 -2.127036 0.217413 15 1 0 -0.889851 -1.277463 -1.310940 16 1 0 -0.884963 1.280080 -1.306636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380686 0.000000 3 C 2.415362 1.384230 0.000000 4 H 1.074433 2.128145 3.380618 0.000000 5 H 2.112547 1.075349 2.114824 2.432391 0.000000 6 H 3.379411 2.130181 1.074580 4.251935 2.433617 7 H 2.707125 2.129642 1.073468 3.760987 3.057826 8 H 1.073129 2.128207 2.707221 1.808379 3.057291 9 C 2.156727 2.755086 3.236314 2.564646 3.264778 10 C 2.755988 2.919427 2.753931 3.533463 3.603307 11 C 3.236782 2.753462 2.151991 4.103010 3.261182 12 H 2.565386 3.533345 4.103097 2.728165 4.089870 13 H 3.267239 3.605018 3.263297 4.091440 4.446303 14 H 4.107376 3.536640 2.566070 5.053462 4.089877 15 H 3.516810 2.830812 2.489199 4.213981 2.967795 16 H 2.482979 2.825540 3.513988 2.618869 2.964894 6 7 8 9 10 6 H 0.000000 7 H 1.807512 0.000000 8 H 3.760239 2.557318 0.000000 9 C 4.106547 3.517487 2.484512 0.000000 10 C 3.536530 2.832551 2.827632 1.380606 0.000000 11 C 2.565353 2.490008 3.514818 2.415376 1.384384 12 H 5.053173 4.215319 2.621696 1.074465 2.128009 13 H 4.091291 2.971610 2.969037 2.112579 1.075329 14 H 2.733348 2.634186 4.217866 3.379437 2.130354 15 H 2.632767 3.170282 4.068046 2.706440 2.129275 16 H 4.216771 4.068287 3.157294 1.073143 2.128778 11 12 13 14 15 11 C 0.000000 12 H 3.380639 0.000000 13 H 2.115041 2.432297 0.000000 14 H 1.074564 4.251968 2.433850 0.000000 15 H 1.073458 3.760261 3.057552 1.807826 0.000000 16 H 2.708126 1.807864 3.057672 3.761153 2.557551 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 1.049315 -1.206687 -0.252836 2 6 0 1.428268 0.000252 0.300324 3 6 0 1.044614 1.208669 -0.255222 4 1 0 1.347525 -2.124801 0.218908 5 1 0 1.794055 0.001999 1.311547 6 1 0 1.348491 2.127129 0.212552 7 1 0 0.885661 1.278156 -1.314580 8 1 0 0.882583 -1.279157 -1.310454 9 6 0 -1.047357 -1.207843 0.252570 10 6 0 -1.428755 -0.001526 -0.300068 11 6 0 -1.045996 1.207531 0.255086 12 1 0 -1.345321 -2.126339 -0.218660 13 1 0 -1.796894 -0.000259 -1.310416 14 1 0 -1.351648 2.125619 -0.212224 15 1 0 -0.886185 1.276403 1.314344 16 1 0 -0.878802 -1.281133 1.309856 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5670540 3.7602882 2.3684292 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 228.7917258620 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) = -231.616901679 A.U. after 11 cycles Convg = 0.3418D-08 -V/T = 2.0020 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 -0.007289828 0.000508652 -0.001928076 2 6 0.000726255 -0.000399964 0.000471203 3 6 -0.009281043 -0.000222315 -0.002674629 4 1 -0.000337641 0.000347913 -0.000064050 5 1 0.000155670 0.000016458 -0.000424406 6 1 -0.000478178 -0.000285994 -0.000161316 7 1 -0.000557634 0.000219141 -0.000176453 8 1 -0.000291376 -0.000214948 -0.000037695 9 6 0.007283960 0.000761049 0.001916186 10 6 -0.000710138 -0.000592731 -0.000518935 11 6 0.009254891 0.000016341 0.002676220 12 1 0.000363522 0.000332289 0.000113895 13 1 -0.000099631 0.000031315 0.000449527 14 1 0.000488195 -0.000299392 0.000141306 15 1 0.000548266 0.000123369 0.000180169 16 1 0.000224710 -0.000341182 0.000037056 ------------------------------------------------------------------- Cartesian Forces: Max 0.009281043 RMS 0.002521786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002068755 RMS 0.000382181 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 --- -0.02299 0.00537 0.01779 0.01869 0.02062 Eigenvalues --- 0.02496 0.03328 0.03786 0.03824 0.03944 Eigenvalues --- 0.04161 0.04203 0.04437 0.04927 0.04941 Eigenvalues --- 0.04973 0.05130 0.05657 0.05899 0.06187 Eigenvalues --- 0.06611 0.06630 0.06723 0.09483 0.10096 Eigenvalues --- 0.10151 0.10456 0.12421 0.25210 0.25311 Eigenvalues --- 0.25553 0.26593 0.27547 0.28064 0.28571 Eigenvalues --- 0.28683 0.32007 0.32747 0.32876 0.33557 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R17 R4 R21 R6 R18 1 -0.31337 0.31088 -0.23746 0.23737 -0.23703 R20 R23 R7 R24 R19 1 0.23678 -0.16421 0.16374 0.16098 -0.16090 RFO step: Lambda0=1.972936849D-05 Lambda=-3.30215491D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.536 Iteration 1 RMS(Cart)= 0.00857907 RMS(Int)= 0.00010177 Iteration 2 RMS(Cart)= 0.00007262 RMS(Int)= 0.00006794 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60912 0.00087 0.00000 0.00618 0.00606 2.61518 R2 2.03038 0.00062 0.00000 0.00146 0.00138 2.03176 R3 2.02792 0.00029 0.00000 0.00140 0.00137 2.02929 R4 4.07562 -0.00162 0.00000 -0.10532 -0.10537 3.97025 R5 5.20806 -0.00064 0.00000 -0.06699 -0.06696 5.14110 R6 4.84788 -0.00099 0.00000 -0.07828 -0.07825 4.76962 R7 4.69215 -0.00087 0.00000 -0.06569 -0.06568 4.62647 R8 2.61582 0.00071 0.00000 0.00291 0.00279 2.61861 R9 2.03212 0.00045 0.00000 0.00066 0.00066 2.03277 R10 5.20636 -0.00063 0.00000 -0.06705 -0.06703 5.13933 R11 5.20329 -0.00093 0.00000 -0.06323 -0.06319 5.14010 R12 5.34946 -0.00052 0.00000 -0.03894 -0.03890 5.31056 R13 5.33950 -0.00038 0.00000 -0.03723 -0.03719 5.30231 R14 2.03066 0.00068 0.00000 0.00121 0.00115 2.03181 R15 2.02856 0.00037 0.00000 0.00128 0.00122 2.02978 R16 5.20417 -0.00094 0.00000 -0.06350 -0.06348 5.14070 R17 4.06667 -0.00207 0.00000 -0.09543 -0.09545 3.97122 R18 4.84917 -0.00133 0.00000 -0.07121 -0.07118 4.77799 R19 4.70391 -0.00121 0.00000 -0.06312 -0.06310 4.64081 R20 4.84648 -0.00099 0.00000 -0.07815 -0.07812 4.76836 R21 4.84781 -0.00132 0.00000 -0.07110 -0.07108 4.77674 R22 5.35274 -0.00055 0.00000 -0.04013 -0.04008 5.31266 R23 4.70543 -0.00123 0.00000 -0.06406 -0.06404 4.64140 R24 4.69505 -0.00086 0.00000 -0.06520 -0.06517 4.62988 R25 5.34345 -0.00036 0.00000 -0.03665 -0.03661 5.30684 R26 2.60897 0.00091 0.00000 0.00618 0.00606 2.61502 R27 2.03044 0.00061 0.00000 0.00144 0.00137 2.03182 R28 2.02795 0.00026 0.00000 0.00139 0.00136 2.02931 R29 2.61611 0.00066 0.00000 0.00291 0.00279 2.61890 R30 2.03208 0.00046 0.00000 0.00067 0.00067 2.03274 R31 2.03063 0.00068 0.00000 0.00122 0.00115 2.03178 R32 2.02854 0.00039 0.00000 0.00129 0.00124 2.02978 A1 2.08851 -0.00001 0.00000 -0.00600 -0.00618 2.08232 A2 2.09039 -0.00022 0.00000 -0.00547 -0.00573 2.08466 A3 1.44184 -0.00006 0.00000 0.00435 0.00432 1.44615 A4 2.17030 0.00033 0.00000 0.01708 0.01717 2.18748 A5 2.00219 0.00002 0.00000 -0.00599 -0.00631 1.99588 A6 2.25332 0.00034 0.00000 0.01762 0.01770 2.27102 A7 1.51767 -0.00006 0.00000 0.00628 0.00624 1.52391 A8 1.48427 0.00006 0.00000 0.00503 0.00500 1.48926 A9 1.41405 0.00017 0.00000 0.01116 0.01114 1.42519 A10 2.09161 0.00041 0.00000 0.02272 0.02280 2.11441 A11 0.81986 0.00042 0.00000 0.01238 0.01248 0.83234 A12 0.83074 0.00029 0.00000 0.01200 0.01209 0.84283 A13 0.73179 0.00033 0.00000 0.01074 0.01080 0.74259 A14 2.12500 -0.00010 0.00000 -0.00462 -0.00481 2.12019 A15 2.06182 -0.00001 0.00000 -0.00075 -0.00077 2.06105 A16 1.70123 0.00003 0.00000 -0.00506 -0.00503 1.69620 A17 1.88934 0.00003 0.00000 -0.00581 -0.00584 1.88351 A18 2.06039 0.00001 0.00000 -0.00033 -0.00035 2.06004 A19 1.69794 -0.00004 0.00000 -0.00283 -0.00280 1.69513 A20 1.88914 -0.00009 0.00000 -0.00390 -0.00394 1.88520 A21 1.89934 0.00005 0.00000 0.00154 0.00153 1.90087 A22 1.89695 0.00007 0.00000 0.00185 0.00185 1.89880 A23 1.51129 -0.00005 0.00000 -0.00179 -0.00178 1.50951 A24 1.51326 -0.00003 0.00000 -0.00217 -0.00215 1.51111 A25 0.90781 0.00041 0.00000 0.01266 0.01273 0.92054 A26 1.01128 0.00039 0.00000 0.01206 0.01210 1.02338 A27 1.01337 0.00035 0.00000 0.01158 0.01161 1.02498 A28 0.93836 0.00027 0.00000 0.00888 0.00888 0.94723 A29 2.08641 -0.00011 0.00000 -0.00500 -0.00513 2.08128 A30 2.08704 -0.00014 0.00000 -0.00414 -0.00429 2.08274 A31 1.44227 0.00007 0.00000 0.00353 0.00351 1.44579 A32 2.17007 0.00048 0.00000 0.01503 0.01512 2.18519 A33 1.99999 -0.00004 0.00000 -0.00564 -0.00587 1.99411 A34 2.26096 0.00033 0.00000 0.01569 0.01574 2.27671 A35 1.52214 -0.00004 0.00000 0.00550 0.00546 1.52759 A36 1.49232 0.00000 0.00000 0.00423 0.00420 1.49652 A37 1.42542 0.00011 0.00000 0.00741 0.00736 1.43278 A38 2.10093 0.00046 0.00000 0.01814 0.01819 2.11911 A39 0.82114 0.00042 0.00000 0.01107 0.01116 0.83230 A40 0.83061 0.00035 0.00000 0.01104 0.01111 0.84173 A41 0.73082 0.00040 0.00000 0.00992 0.00998 0.74080 A42 0.82019 0.00041 0.00000 0.01237 0.01247 0.83266 A43 0.83050 0.00030 0.00000 0.01195 0.01203 0.84253 A44 1.44247 -0.00007 0.00000 0.00437 0.00434 1.44681 A45 2.25445 0.00033 0.00000 0.01758 0.01766 2.27211 A46 0.73192 0.00033 0.00000 0.01070 0.01076 0.74268 A47 2.17137 0.00032 0.00000 0.01712 0.01721 2.18858 A48 1.51833 -0.00006 0.00000 0.00622 0.00618 1.52451 A49 1.41197 0.00019 0.00000 0.01085 0.01081 1.42278 A50 1.48566 0.00005 0.00000 0.00505 0.00503 1.49069 A51 2.08960 0.00043 0.00000 0.02234 0.02240 2.11200 A52 2.08836 -0.00001 0.00000 -0.00593 -0.00612 2.08224 A53 2.09144 -0.00025 0.00000 -0.00541 -0.00563 2.08580 A54 2.00123 0.00005 0.00000 -0.00598 -0.00632 1.99491 A55 0.90756 0.00042 0.00000 0.01267 0.01274 0.92030 A56 1.01103 0.00039 0.00000 0.01216 0.01221 1.02324 A57 1.69757 -0.00004 0.00000 -0.00272 -0.00269 1.69488 A58 1.90122 0.00004 0.00000 0.00131 0.00130 1.90252 A59 1.01248 0.00037 0.00000 0.01153 0.01155 1.02403 A60 1.70050 0.00004 0.00000 -0.00507 -0.00505 1.69545 A61 1.89891 0.00006 0.00000 0.00179 0.00179 1.90069 A62 0.93758 0.00028 0.00000 0.00892 0.00892 0.94650 A63 1.88851 0.00003 0.00000 -0.00572 -0.00574 1.88276 A64 1.51344 -0.00006 0.00000 -0.00191 -0.00190 1.51154 A65 1.88799 -0.00008 0.00000 -0.00385 -0.00390 1.88409 A66 1.51541 -0.00004 0.00000 -0.00234 -0.00232 1.51308 A67 2.12492 -0.00009 0.00000 -0.00460 -0.00479 2.12014 A68 2.06202 -0.00002 0.00000 -0.00091 -0.00093 2.06109 A69 2.06054 0.00001 0.00000 -0.00018 -0.00021 2.06034 A70 0.82125 0.00042 0.00000 0.01106 0.01115 0.83240 A71 0.83077 0.00036 0.00000 0.01110 0.01118 0.84195 A72 1.44255 0.00007 0.00000 0.00343 0.00341 1.44596 A73 2.26186 0.00033 0.00000 0.01559 0.01564 2.27750 A74 0.73069 0.00039 0.00000 0.00997 0.01003 0.74072 A75 2.17061 0.00048 0.00000 0.01489 0.01498 2.18559 A76 1.52280 -0.00005 0.00000 0.00545 0.00541 1.52820 A77 1.42468 0.00012 0.00000 0.00796 0.00792 1.43260 A78 1.49300 0.00000 0.00000 0.00407 0.00403 1.49703 A79 2.09987 0.00047 0.00000 0.01876 0.01882 2.11870 A80 2.08649 -0.00010 0.00000 -0.00508 -0.00521 2.08129 A81 2.08622 -0.00013 0.00000 -0.00425 -0.00443 2.08179 A82 2.00057 -0.00005 0.00000 -0.00562 -0.00584 1.99473 D1 -3.11738 0.00012 0.00000 -0.00049 -0.00048 -3.11786 D2 -0.26637 -0.00026 0.00000 -0.02297 -0.02293 -0.28930 D3 -2.28897 -0.00036 0.00000 -0.02157 -0.02154 -2.31051 D4 -1.94269 -0.00022 0.00000 -0.01722 -0.01718 -1.95987 D5 0.51886 0.00059 0.00000 0.04064 0.04055 0.55941 D6 -2.91332 0.00021 0.00000 0.01816 0.01810 -2.89521 D7 1.34727 0.00010 0.00000 0.01956 0.01949 1.36676 D8 1.69355 0.00025 0.00000 0.02391 0.02386 1.71741 D9 -0.82829 0.00048 0.00000 0.02142 0.02141 -0.80689 D10 2.02272 0.00010 0.00000 -0.00106 -0.00104 2.02168 D11 0.00012 -0.00001 0.00000 0.00034 0.00035 0.00047 D12 0.34640 0.00014 0.00000 0.00470 0.00471 0.35111 D13 -1.22591 0.00029 0.00000 0.01738 0.01735 -1.20856 D14 1.62510 -0.00009 0.00000 -0.00509 -0.00510 1.62000 D15 -0.39750 -0.00019 0.00000 -0.00369 -0.00371 -0.40121 D16 -0.05122 -0.00004 0.00000 0.00066 0.00065 -0.05056 D17 0.41110 -0.00011 0.00000 -0.00583 -0.00588 0.40522 D18 0.86672 -0.00008 0.00000 -0.00490 -0.00494 0.86178 D19 -0.00024 0.00001 0.00000 -0.00068 -0.00068 -0.00092 D20 2.14700 0.00003 0.00000 -0.00174 -0.00175 2.14525 D21 2.54959 -0.00006 0.00000 -0.00362 -0.00367 2.54593 D22 3.00521 -0.00003 0.00000 -0.00268 -0.00272 3.00249 D23 2.13825 0.00006 0.00000 0.00153 0.00154 2.13979 D24 -1.99769 0.00008 0.00000 0.00048 0.00046 -1.99723 D25 3.10009 -0.00003 0.00000 0.00079 0.00080 3.10088 D26 -2.72748 0.00001 0.00000 0.00173 0.00174 -2.72574 D27 2.68874 0.00010 0.00000 0.00594 0.00600 2.69474 D28 -1.44720 0.00011 0.00000 0.00489 0.00493 -1.44227 D29 2.08301 -0.00014 0.00000 -0.00230 -0.00232 2.08068 D30 2.53863 -0.00010 0.00000 -0.00137 -0.00138 2.53725 D31 1.67166 -0.00001 0.00000 0.00285 0.00288 1.67454 D32 -2.46428 0.00000 0.00000 0.00179 0.00181 -2.46247 D33 3.12687 -0.00003 0.00000 -0.00267 -0.00266 3.12421 D34 -0.52691 -0.00065 0.00000 -0.03632 -0.03626 -0.56317 D35 0.82904 -0.00044 0.00000 -0.02205 -0.02203 0.80701 D36 1.23094 -0.00027 0.00000 -0.01863 -0.01860 1.21235 D37 0.27563 0.00036 0.00000 0.01986 0.01984 0.29547 D38 2.90503 -0.00026 0.00000 -0.01379 -0.01375 2.89128 D39 -2.02219 -0.00005 0.00000 0.00047 0.00047 -2.02172 D40 -1.62030 0.00012 0.00000 0.00390 0.00391 -1.61639 D41 2.29836 0.00040 0.00000 0.01972 0.01971 2.31807 D42 -1.35542 -0.00022 0.00000 -0.01393 -0.01388 -1.36930 D43 0.00054 -0.00001 0.00000 0.00034 0.00034 0.00088 D44 0.40244 0.00016 0.00000 0.00377 0.00378 0.40621 D45 1.95363 0.00028 0.00000 0.01491 0.01489 1.96852 D46 -1.70015 -0.00034 0.00000 -0.01874 -0.01870 -1.71885 D47 -0.34419 -0.00013 0.00000 -0.00447 -0.00448 -0.34867 D48 0.05770 0.00004 0.00000 -0.00105 -0.00104 0.05666 D49 2.68843 0.00010 0.00000 0.00601 0.00607 2.69450 D50 1.67119 -0.00001 0.00000 0.00296 0.00298 1.67417 D51 -0.00107 0.00001 0.00000 -0.00067 -0.00066 -0.00173 D52 2.13820 0.00006 0.00000 0.00170 0.00170 2.13990 D53 -1.44822 0.00011 0.00000 0.00484 0.00488 -1.44334 D54 -2.46546 0.00000 0.00000 0.00178 0.00179 -2.46366 D55 2.14547 0.00003 0.00000 -0.00184 -0.00185 2.14362 D56 -1.99844 0.00007 0.00000 0.00052 0.00051 -1.99793 D57 3.10015 -0.00003 0.00000 0.00085 0.00085 3.10101 D58 2.08291 -0.00015 0.00000 -0.00221 -0.00223 2.08068 D59 0.41065 -0.00012 0.00000 -0.00583 -0.00588 0.40478 D60 2.54992 -0.00007 0.00000 -0.00346 -0.00351 2.54641 D61 -2.72726 0.00000 0.00000 0.00176 0.00178 -2.72548 D62 2.53869 -0.00011 0.00000 -0.00129 -0.00131 2.53738 D63 0.86643 -0.00008 0.00000 -0.00492 -0.00495 0.86147 D64 3.00570 -0.00004 0.00000 -0.00255 -0.00259 3.00311 D65 -2.68525 -0.00014 0.00000 -0.00674 -0.00679 -2.69205 D66 -1.67047 0.00004 0.00000 -0.00361 -0.00364 -1.67411 D67 -0.00024 0.00001 0.00000 -0.00068 -0.00068 -0.00092 D68 -2.13983 -0.00004 0.00000 -0.00276 -0.00277 -2.14260 D69 1.44907 -0.00016 0.00000 -0.00412 -0.00416 1.44491 D70 2.46385 0.00001 0.00000 -0.00099 -0.00100 2.46285 D71 -2.14911 -0.00001 0.00000 0.00194 0.00195 -2.14715 D72 1.99450 -0.00006 0.00000 -0.00014 -0.00014 1.99436 D73 -3.09447 -0.00007 0.00000 -0.00084 -0.00084 -3.09532 D74 -2.07969 0.00011 0.00000 0.00228 0.00232 -2.07738 D75 -0.40946 0.00008 0.00000 0.00521 0.00527 -0.40419 D76 -2.54905 0.00003 0.00000 0.00314 0.00318 -2.54587 D77 2.73359 -0.00007 0.00000 -0.00210 -0.00210 2.73149 D78 -2.53481 0.00010 0.00000 0.00103 0.00106 -2.53375 D79 -0.86458 0.00008 0.00000 0.00396 0.00402 -0.86057 D80 -3.00417 0.00003 0.00000 0.00188 0.00192 -3.00224 D81 0.94205 -0.00037 0.00000 -0.01352 -0.01369 0.92836 D82 -0.40996 0.00009 0.00000 0.00522 0.00528 -0.40468 D83 -0.86518 0.00009 0.00000 0.00400 0.00405 -0.86112 D84 -0.00107 0.00001 0.00000 -0.00067 -0.00066 -0.00173 D85 -2.15054 -0.00001 0.00000 0.00217 0.00219 -2.14834 D86 -2.54885 0.00005 0.00000 0.00294 0.00298 -2.54587 D87 -3.00406 0.00004 0.00000 0.00172 0.00176 -3.00231 D88 -2.13996 -0.00003 0.00000 -0.00294 -0.00296 -2.14292 D89 1.99376 -0.00005 0.00000 -0.00011 -0.00011 1.99365 D90 -3.09450 -0.00006 0.00000 -0.00093 -0.00093 -3.09543 D91 2.73347 -0.00007 0.00000 -0.00216 -0.00216 2.73131 D92 -2.68561 -0.00014 0.00000 -0.00682 -0.00687 -2.69248 D93 1.44811 -0.00016 0.00000 -0.00398 -0.00402 1.44409 D94 -2.07940 0.00012 0.00000 0.00215 0.00219 -2.07721 D95 -2.53462 0.00011 0.00000 0.00093 0.00096 -2.53366 D96 -1.67051 0.00004 0.00000 -0.00374 -0.00375 -1.67427 D97 2.46321 0.00002 0.00000 -0.00090 -0.00090 2.46231 D98 2.02015 0.00012 0.00000 0.00122 0.00126 2.02141 D99 0.93328 -0.00037 0.00000 -0.01074 -0.01088 0.92240 D100 2.01564 0.00013 0.00000 0.00211 0.00216 2.01780 D101 0.00054 -0.00001 0.00000 0.00034 0.00034 0.00088 D102 0.34660 0.00014 0.00000 0.00471 0.00472 0.35132 D103 -0.82703 0.00047 0.00000 0.02132 0.02131 -0.80572 D104 2.02509 0.00008 0.00000 -0.00122 -0.00120 2.02389 D105 -0.39707 -0.00019 0.00000 -0.00365 -0.00368 -0.40075 D106 -0.05101 -0.00004 0.00000 0.00071 0.00070 -0.05031 D107 -1.22464 0.00029 0.00000 0.01733 0.01729 -1.20736 D108 1.62748 -0.00010 0.00000 -0.00521 -0.00522 1.62226 D109 -2.29026 -0.00035 0.00000 -0.02156 -0.02154 -2.31180 D110 -1.94420 -0.00020 0.00000 -0.01720 -0.01716 -1.96136 D111 -3.11783 0.00013 0.00000 -0.00058 -0.00057 -3.11841 D112 -0.26571 -0.00026 0.00000 -0.02312 -0.02308 -0.28879 D113 1.34637 0.00010 0.00000 0.01925 0.01918 1.36556 D114 1.69243 0.00025 0.00000 0.02361 0.02356 1.71599 D115 0.51880 0.00059 0.00000 0.04023 0.04015 0.55895 D116 -2.91226 0.00019 0.00000 0.01769 0.01764 -2.89462 D117 0.00012 -0.00001 0.00000 0.00034 0.00035 0.00047 D118 0.40181 0.00017 0.00000 0.00380 0.00381 0.40562 D119 2.29922 0.00040 0.00000 0.01952 0.01951 2.31873 D120 -1.35473 -0.00023 0.00000 -0.01444 -0.01439 -1.36913 D121 -0.34471 -0.00013 0.00000 -0.00446 -0.00446 -0.34918 D122 0.05698 0.00004 0.00000 -0.00100 -0.00100 0.05598 D123 1.95439 0.00028 0.00000 0.01471 0.01470 1.96909 D124 -1.69957 -0.00035 0.00000 -0.01924 -0.01920 -1.71877 D125 0.82766 -0.00043 0.00000 -0.02200 -0.02198 0.80568 D126 1.22935 -0.00026 0.00000 -0.01854 -0.01852 1.21084 D127 3.12676 -0.00002 0.00000 -0.00283 -0.00282 3.12394 D128 -0.52719 -0.00065 0.00000 -0.03679 -0.03672 -0.56392 D129 -2.02469 -0.00004 0.00000 0.00063 0.00063 -2.02407 D130 -1.62300 0.00014 0.00000 0.00409 0.00409 -1.61891 D131 0.27441 0.00037 0.00000 0.01980 0.01979 0.29420 D132 2.90364 -0.00026 0.00000 -0.01415 -0.01411 2.88952 Item Value Threshold Converged? Maximum Force 0.002069 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.052074 0.001800 NO RMS Displacement 0.008576 0.001200 NO Predicted change in Energy=-1.466801D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.021507 1.208240 0.244148 2 6 0 1.414575 0.000671 -0.305795 3 6 0 1.021896 -1.207968 0.246643 4 1 0 1.328337 2.125287 -0.225803 5 1 0 1.777478 -0.000485 -1.318427 6 1 0 1.334869 -2.124966 -0.219395 7 1 0 0.878799 -1.279266 1.308792 8 1 0 0.874504 1.282034 1.305330 9 6 0 -1.021963 1.207221 -0.244007 10 6 0 -1.415038 -0.000434 0.305534 11 6 0 -1.020926 -1.209009 -0.246405 12 1 0 -1.330352 2.124132 0.225255 13 1 0 -1.780139 -0.001575 1.317359 14 1 0 -1.333740 -2.126151 0.219422 15 1 0 -0.877386 -1.279479 -1.308549 16 1 0 -0.872953 1.282062 -1.304844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383894 0.000000 3 C 2.416209 1.385709 0.000000 4 H 1.075162 2.127870 3.380488 0.000000 5 H 2.115219 1.075697 2.116214 2.431967 0.000000 6 H 3.379841 2.128885 1.075188 4.250263 2.432528 7 H 2.709523 2.128893 1.074115 3.761389 3.056990 8 H 1.073854 2.128213 2.709733 1.805937 3.056848 9 C 2.100968 2.719614 3.201755 2.523309 3.232616 10 C 2.720553 2.894897 2.720341 3.510999 3.581816 11 C 3.202385 2.720022 2.101480 4.078847 3.231227 12 H 2.523976 3.510801 4.078777 2.696679 4.068853 13 H 3.234911 3.583410 3.233144 4.070321 4.427642 14 H 4.082396 3.514606 2.528403 5.035832 4.069781 15 H 3.493624 2.810228 2.455811 4.198807 2.946901 16 H 2.448225 2.805860 3.492537 2.592496 2.944469 6 7 8 9 10 6 H 0.000000 7 H 1.805149 0.000000 8 H 3.760900 2.561306 0.000000 9 C 4.081511 3.493809 2.450027 0.000000 10 C 3.514424 2.811339 2.808259 1.383811 0.000000 11 C 2.527741 2.456121 3.493685 2.416232 1.385863 12 H 5.035469 4.199705 2.595589 1.075191 2.127769 13 H 4.071078 2.950003 2.948716 2.115155 1.075681 14 H 2.704447 2.607541 4.203720 3.379843 2.129013 15 H 2.606755 3.151929 4.057441 2.708843 2.128448 16 H 4.202442 4.057109 3.141117 1.073863 2.128842 11 12 13 14 15 11 C 0.000000 12 H 3.380539 0.000000 13 H 2.116521 2.431796 0.000000 14 H 1.075173 4.250289 2.432810 0.000000 15 H 1.074113 3.760626 3.056697 1.805493 0.000000 16 H 2.710651 1.805408 3.057231 3.761865 2.561548 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 1.021411 -1.206564 -0.253346 2 6 0 1.417262 0.001678 0.293112 3 6 0 1.017525 1.209641 -0.255729 4 1 0 1.334051 -2.123084 0.213795 5 1 0 1.789216 0.003440 1.302454 6 1 0 1.333044 2.127174 0.207531 7 1 0 0.864797 1.280721 -1.316551 8 1 0 0.865042 -1.280583 -1.313173 9 6 0 -1.017605 -1.209159 0.253087 10 6 0 -1.417709 -0.002180 -0.292854 11 6 0 -1.020799 1.207070 0.255592 12 1 0 -1.328568 -2.126596 -0.213438 13 1 0 -1.791858 -0.001650 -1.301369 14 1 0 -1.339386 2.123674 -0.207372 15 1 0 -0.867878 1.277759 1.316411 16 1 0 -0.858969 -1.283771 1.312544 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5698091 3.8734889 2.4107926 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 229.9695403309 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) = -231.618345141 A.U. after 11 cycles Convg = 0.4240D-08 -V/T = 2.0019 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 -0.004798012 0.000192554 -0.001230194 2 6 0.001482722 -0.000492323 0.000038597 3 6 -0.005439311 0.000209757 -0.001656573 4 1 -0.000539076 0.000219242 -0.000056910 5 1 0.000138466 0.000026264 -0.000174390 6 1 -0.000741619 -0.000224514 -0.000230325 7 1 -0.000692719 0.000206094 -0.000397922 8 1 -0.000371928 -0.000180243 -0.000248522 9 6 0.004821513 0.000454903 0.001214087 10 6 -0.001461783 -0.000646413 -0.000073319 11 6 0.005382540 0.000462050 0.001653513 12 1 0.000561631 0.000201867 0.000111953 13 1 -0.000085376 0.000023126 0.000195274 14 1 0.000754531 -0.000241138 0.000204522 15 1 0.000715749 0.000100219 0.000410612 16 1 0.000272672 -0.000311444 0.000239597 ------------------------------------------------------------------- Cartesian Forces: Max 0.005439311 RMS 0.001599205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001206378 RMS 0.000248284 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.02292 0.00587 0.01764 0.01877 0.02053 Eigenvalues --- 0.02453 0.03293 0.03755 0.03782 0.03973 Eigenvalues --- 0.04174 0.04186 0.04439 0.04930 0.04937 Eigenvalues --- 0.04959 0.05160 0.05699 0.05927 0.06159 Eigenvalues --- 0.06685 0.06699 0.06750 0.09529 0.10170 Eigenvalues --- 0.10192 0.10501 0.12555 0.25007 0.25132 Eigenvalues --- 0.25318 0.26444 0.27297 0.27827 0.28314 Eigenvalues --- 0.28493 0.31878 0.32613 0.32701 0.33405 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R4 R17 R6 R20 R21 1 0.31415 -0.31136 0.23923 0.23863 -0.23496 R18 R7 R24 R23 R19 1 -0.23449 0.16564 0.16292 -0.16203 -0.15875 RFO step: Lambda0=1.796727925D-06 Lambda=-1.59454099D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.714 Iteration 1 RMS(Cart)= 0.00870690 RMS(Int)= 0.00009933 Iteration 2 RMS(Cart)= 0.00007005 RMS(Int)= 0.00006614 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61518 0.00056 0.00000 0.00571 0.00562 2.62080 R2 2.03176 0.00036 0.00000 0.00089 0.00080 2.03256 R3 2.02929 0.00010 0.00000 0.00091 0.00086 2.03015 R4 3.97025 -0.00103 0.00000 -0.09968 -0.09974 3.87052 R5 5.14110 -0.00024 0.00000 -0.06085 -0.06084 5.08026 R6 4.76962 -0.00075 0.00000 -0.07627 -0.07625 4.69337 R7 4.62647 -0.00069 0.00000 -0.06634 -0.06632 4.56016 R8 2.61861 0.00031 0.00000 0.00365 0.00357 2.62218 R9 2.03277 0.00021 0.00000 0.00041 0.00041 2.03318 R10 5.13933 -0.00022 0.00000 -0.06053 -0.06053 5.07880 R11 5.14010 -0.00044 0.00000 -0.06031 -0.06028 5.07981 R12 5.31056 -0.00039 0.00000 -0.04195 -0.04189 5.26867 R13 5.30231 -0.00023 0.00000 -0.03776 -0.03770 5.26461 R14 2.03181 0.00040 0.00000 0.00077 0.00067 2.03248 R15 2.02978 0.00015 0.00000 0.00071 0.00062 2.03041 R16 5.14070 -0.00044 0.00000 -0.06041 -0.06040 5.08030 R17 3.97122 -0.00121 0.00000 -0.09769 -0.09772 3.87350 R18 4.77799 -0.00092 0.00000 -0.07636 -0.07632 4.70167 R19 4.64081 -0.00092 0.00000 -0.07045 -0.07041 4.57039 R20 4.76836 -0.00076 0.00000 -0.07626 -0.07624 4.69213 R21 4.77674 -0.00090 0.00000 -0.07601 -0.07598 4.70076 R22 5.31266 -0.00042 0.00000 -0.04314 -0.04308 5.26958 R23 4.64140 -0.00092 0.00000 -0.07114 -0.07111 4.57029 R24 4.62988 -0.00071 0.00000 -0.06642 -0.06639 4.56349 R25 5.30684 -0.00023 0.00000 -0.03771 -0.03764 5.26920 R26 2.61502 0.00061 0.00000 0.00579 0.00570 2.62072 R27 2.03182 0.00035 0.00000 0.00085 0.00076 2.03257 R28 2.02931 0.00006 0.00000 0.00091 0.00086 2.03016 R29 2.61890 0.00025 0.00000 0.00356 0.00348 2.62238 R30 2.03274 0.00021 0.00000 0.00041 0.00041 2.03316 R31 2.03178 0.00041 0.00000 0.00081 0.00070 2.03248 R32 2.02978 0.00017 0.00000 0.00072 0.00064 2.03042 A1 2.08232 -0.00004 0.00000 -0.00510 -0.00527 2.07705 A2 2.08466 -0.00009 0.00000 -0.00590 -0.00610 2.07855 A3 1.44615 0.00008 0.00000 0.00569 0.00567 1.45182 A4 2.18748 0.00031 0.00000 0.01799 0.01810 2.20558 A5 1.99588 0.00002 0.00000 -0.00570 -0.00593 1.98995 A6 2.27102 0.00013 0.00000 0.01515 0.01522 2.28624 A7 1.52391 -0.00012 0.00000 0.00365 0.00361 1.52752 A8 1.48926 -0.00001 0.00000 0.00411 0.00407 1.49334 A9 1.42519 0.00004 0.00000 0.00859 0.00855 1.43374 A10 2.11441 0.00019 0.00000 0.01958 0.01967 2.13408 A11 0.83234 0.00025 0.00000 0.01202 0.01211 0.84445 A12 0.84283 0.00017 0.00000 0.01127 0.01135 0.85418 A13 0.74259 0.00022 0.00000 0.01091 0.01099 0.75358 A14 2.12019 -0.00021 0.00000 -0.00639 -0.00662 2.11357 A15 2.06105 0.00004 0.00000 -0.00035 -0.00038 2.06067 A16 1.69620 -0.00013 0.00000 -0.00611 -0.00610 1.69009 A17 1.88351 -0.00011 0.00000 -0.00666 -0.00669 1.87682 A18 2.06004 0.00007 0.00000 -0.00003 -0.00005 2.05999 A19 1.69513 -0.00013 0.00000 -0.00540 -0.00539 1.68974 A20 1.88520 -0.00017 0.00000 -0.00677 -0.00681 1.87838 A21 1.90087 0.00007 0.00000 0.00216 0.00215 1.90303 A22 1.89880 0.00010 0.00000 0.00252 0.00253 1.90133 A23 1.50951 0.00003 0.00000 -0.00111 -0.00110 1.50841 A24 1.51111 0.00004 0.00000 -0.00130 -0.00129 1.50982 A25 0.92054 0.00017 0.00000 0.01166 0.01171 0.93225 A26 1.02338 0.00018 0.00000 0.01131 0.01134 1.03472 A27 1.02498 0.00013 0.00000 0.01059 0.01061 1.03559 A28 0.94723 0.00012 0.00000 0.00812 0.00812 0.95535 A29 2.08128 -0.00010 0.00000 -0.00457 -0.00472 2.07657 A30 2.08274 -0.00003 0.00000 -0.00494 -0.00506 2.07768 A31 1.44579 0.00019 0.00000 0.00582 0.00581 1.45160 A32 2.18519 0.00039 0.00000 0.01791 0.01803 2.20323 A33 1.99411 0.00001 0.00000 -0.00513 -0.00531 1.98880 A34 2.27671 0.00006 0.00000 0.01379 0.01384 2.29054 A35 1.52759 -0.00012 0.00000 0.00277 0.00272 1.53031 A36 1.49652 -0.00010 0.00000 0.00275 0.00270 1.49923 A37 1.43278 -0.00004 0.00000 0.00509 0.00502 1.43780 A38 2.11911 0.00018 0.00000 0.01631 0.01639 2.13550 A39 0.83230 0.00021 0.00000 0.01160 0.01169 0.84399 A40 0.84173 0.00020 0.00000 0.01144 0.01153 0.85325 A41 0.74080 0.00026 0.00000 0.01107 0.01117 0.75197 A42 0.83266 0.00025 0.00000 0.01195 0.01205 0.84471 A43 0.84253 0.00018 0.00000 0.01133 0.01141 0.85394 A44 1.44681 0.00007 0.00000 0.00556 0.00555 1.45236 A45 2.27211 0.00012 0.00000 0.01511 0.01517 2.28728 A46 0.74268 0.00022 0.00000 0.01082 0.01090 0.75358 A47 2.18858 0.00029 0.00000 0.01783 0.01795 2.20653 A48 1.52451 -0.00011 0.00000 0.00365 0.00361 1.52812 A49 1.42278 0.00008 0.00000 0.00874 0.00869 1.43147 A50 1.49069 -0.00003 0.00000 0.00399 0.00396 1.49465 A51 2.11200 0.00022 0.00000 0.01959 0.01967 2.13167 A52 2.08224 -0.00004 0.00000 -0.00498 -0.00516 2.07708 A53 2.08580 -0.00016 0.00000 -0.00635 -0.00652 2.07928 A54 1.99491 0.00007 0.00000 -0.00529 -0.00554 1.98937 A55 0.92030 0.00017 0.00000 0.01169 0.01174 0.93204 A56 1.02324 0.00017 0.00000 0.01129 0.01133 1.03457 A57 1.69488 -0.00014 0.00000 -0.00536 -0.00535 1.68953 A58 1.90252 0.00006 0.00000 0.00190 0.00190 1.90442 A59 1.02403 0.00016 0.00000 0.01076 0.01077 1.03480 A60 1.69545 -0.00012 0.00000 -0.00597 -0.00596 1.68948 A61 1.90069 0.00008 0.00000 0.00231 0.00231 1.90301 A62 0.94650 0.00013 0.00000 0.00823 0.00823 0.95473 A63 1.88276 -0.00011 0.00000 -0.00655 -0.00658 1.87618 A64 1.51154 0.00002 0.00000 -0.00138 -0.00138 1.51016 A65 1.88409 -0.00015 0.00000 -0.00657 -0.00662 1.87747 A66 1.51308 0.00003 0.00000 -0.00155 -0.00153 1.51155 A67 2.12014 -0.00020 0.00000 -0.00637 -0.00659 2.11354 A68 2.06109 0.00003 0.00000 -0.00043 -0.00046 2.06063 A69 2.06034 0.00007 0.00000 0.00003 0.00000 2.06033 A70 0.83240 0.00022 0.00000 0.01161 0.01170 0.84410 A71 0.84195 0.00020 0.00000 0.01140 0.01149 0.85344 A72 1.44596 0.00020 0.00000 0.00579 0.00578 1.45174 A73 2.27750 0.00006 0.00000 0.01358 0.01363 2.29113 A74 0.74072 0.00026 0.00000 0.01117 0.01127 0.75199 A75 2.18559 0.00040 0.00000 0.01784 0.01796 2.20354 A76 1.52820 -0.00014 0.00000 0.00259 0.00255 1.53075 A77 1.43260 -0.00006 0.00000 0.00539 0.00533 1.43794 A78 1.49703 -0.00010 0.00000 0.00260 0.00255 1.49958 A79 2.11870 0.00017 0.00000 0.01679 0.01688 2.13557 A80 2.08129 -0.00011 0.00000 -0.00469 -0.00483 2.07646 A81 2.08179 0.00002 0.00000 -0.00458 -0.00473 2.07706 A82 1.99473 -0.00004 0.00000 -0.00547 -0.00563 1.98909 D1 -3.11786 0.00020 0.00000 0.00345 0.00341 -3.11446 D2 -0.28930 -0.00014 0.00000 -0.02111 -0.02108 -0.31039 D3 -2.31051 -0.00019 0.00000 -0.02000 -0.01999 -2.33050 D4 -1.95987 -0.00014 0.00000 -0.01586 -0.01583 -1.97570 D5 0.55941 0.00044 0.00000 0.03940 0.03930 0.59871 D6 -2.89521 0.00010 0.00000 0.01485 0.01480 -2.88041 D7 1.36676 0.00005 0.00000 0.01596 0.01590 1.38266 D8 1.71741 0.00010 0.00000 0.02010 0.02006 1.73746 D9 -0.80689 0.00039 0.00000 0.02351 0.02346 -0.78343 D10 2.02168 0.00005 0.00000 -0.00104 -0.00103 2.02064 D11 0.00047 0.00000 0.00000 0.00006 0.00006 0.00053 D12 0.35111 0.00005 0.00000 0.00420 0.00422 0.35533 D13 -1.20856 0.00024 0.00000 0.01923 0.01917 -1.18939 D14 1.62000 -0.00010 0.00000 -0.00532 -0.00532 1.61467 D15 -0.40121 -0.00015 0.00000 -0.00422 -0.00423 -0.40544 D16 -0.05056 -0.00010 0.00000 -0.00007 -0.00007 -0.05064 D17 0.40522 -0.00008 0.00000 -0.00616 -0.00622 0.39900 D18 0.86178 -0.00005 0.00000 -0.00491 -0.00496 0.85683 D19 -0.00092 -0.00001 0.00000 -0.00011 -0.00010 -0.00102 D20 2.14525 0.00002 0.00000 -0.00200 -0.00203 2.14322 D21 2.54593 -0.00001 0.00000 -0.00195 -0.00199 2.54394 D22 3.00249 0.00001 0.00000 -0.00070 -0.00072 3.00177 D23 2.13979 0.00005 0.00000 0.00410 0.00413 2.14392 D24 -1.99723 0.00009 0.00000 0.00220 0.00221 -1.99502 D25 3.10088 -0.00003 0.00000 0.00036 0.00038 3.10127 D26 -2.72574 -0.00001 0.00000 0.00161 0.00164 -2.72409 D27 2.69474 0.00004 0.00000 0.00641 0.00650 2.70124 D28 -1.44227 0.00007 0.00000 0.00451 0.00458 -1.43770 D29 2.08068 -0.00013 0.00000 -0.00360 -0.00362 2.07707 D30 2.53725 -0.00011 0.00000 -0.00235 -0.00236 2.53489 D31 1.67454 -0.00006 0.00000 0.00245 0.00250 1.67704 D32 -2.46247 -0.00003 0.00000 0.00056 0.00057 -2.46190 D33 3.12421 -0.00020 0.00000 -0.00494 -0.00489 3.11932 D34 -0.56317 -0.00045 0.00000 -0.03584 -0.03575 -0.59892 D35 0.80701 -0.00036 0.00000 -0.02362 -0.02357 0.78345 D36 1.21235 -0.00025 0.00000 -0.01985 -0.01979 1.19255 D37 0.29547 0.00015 0.00000 0.01966 0.01965 0.31512 D38 2.89128 -0.00010 0.00000 -0.01125 -0.01121 2.88007 D39 -2.02172 -0.00002 0.00000 0.00097 0.00097 -2.02075 D40 -1.61639 0.00010 0.00000 0.00474 0.00475 -1.61164 D41 2.31807 0.00017 0.00000 0.01871 0.01870 2.33678 D42 -1.36930 -0.00008 0.00000 -0.01220 -0.01216 -1.38146 D43 0.00088 0.00000 0.00000 0.00002 0.00002 0.00090 D44 0.40621 0.00012 0.00000 0.00379 0.00380 0.41001 D45 1.96852 0.00012 0.00000 0.01424 0.01423 1.98275 D46 -1.71885 -0.00012 0.00000 -0.01667 -0.01664 -1.73549 D47 -0.34867 -0.00004 0.00000 -0.00445 -0.00445 -0.35312 D48 0.05666 0.00008 0.00000 -0.00068 -0.00068 0.05598 D49 2.69450 0.00004 0.00000 0.00652 0.00661 2.70111 D50 1.67417 -0.00005 0.00000 0.00270 0.00274 1.67691 D51 -0.00173 -0.00001 0.00000 -0.00002 -0.00002 -0.00175 D52 2.13990 0.00005 0.00000 0.00426 0.00429 2.14419 D53 -1.44334 0.00008 0.00000 0.00465 0.00471 -1.43863 D54 -2.46366 -0.00002 0.00000 0.00083 0.00084 -2.46282 D55 2.14362 0.00003 0.00000 -0.00190 -0.00192 2.14170 D56 -1.99793 0.00009 0.00000 0.00239 0.00239 -1.99554 D57 3.10101 -0.00003 0.00000 0.00042 0.00044 3.10145 D58 2.08068 -0.00013 0.00000 -0.00340 -0.00343 2.07726 D59 0.40478 -0.00008 0.00000 -0.00612 -0.00619 0.39859 D60 2.54641 -0.00003 0.00000 -0.00184 -0.00187 2.54454 D61 -2.72548 -0.00001 0.00000 0.00158 0.00162 -2.72387 D62 2.53738 -0.00011 0.00000 -0.00224 -0.00225 2.53512 D63 0.86147 -0.00006 0.00000 -0.00496 -0.00501 0.85646 D64 3.00311 0.00000 0.00000 -0.00068 -0.00070 3.00241 D65 -2.69205 -0.00010 0.00000 -0.00694 -0.00703 -2.69907 D66 -1.67411 0.00006 0.00000 -0.00245 -0.00248 -1.67659 D67 -0.00092 -0.00001 0.00000 -0.00011 -0.00010 -0.00102 D68 -2.14260 -0.00007 0.00000 -0.00449 -0.00454 -2.14713 D69 1.44491 -0.00011 0.00000 -0.00450 -0.00457 1.44034 D70 2.46285 0.00005 0.00000 -0.00002 -0.00002 2.46282 D71 -2.14715 -0.00002 0.00000 0.00233 0.00236 -2.14479 D72 1.99436 -0.00008 0.00000 -0.00206 -0.00208 1.99228 D73 -3.09532 -0.00006 0.00000 -0.00107 -0.00109 -3.09641 D74 -2.07738 0.00010 0.00000 0.00342 0.00345 -2.07393 D75 -0.40419 0.00003 0.00000 0.00576 0.00583 -0.39836 D76 -2.54587 -0.00003 0.00000 0.00138 0.00140 -2.54447 D77 2.73149 -0.00006 0.00000 -0.00239 -0.00242 2.72907 D78 -2.53375 0.00010 0.00000 0.00209 0.00212 -2.53163 D79 -0.86057 0.00003 0.00000 0.00444 0.00450 -0.85606 D80 -3.00224 -0.00003 0.00000 0.00005 0.00007 -3.00218 D81 0.92836 -0.00029 0.00000 -0.01385 -0.01397 0.91439 D82 -0.40468 0.00004 0.00000 0.00582 0.00589 -0.39879 D83 -0.86112 0.00004 0.00000 0.00459 0.00465 -0.85647 D84 -0.00173 -0.00001 0.00000 -0.00002 -0.00002 -0.00175 D85 -2.14834 -0.00002 0.00000 0.00253 0.00256 -2.14578 D86 -2.54587 -0.00002 0.00000 0.00118 0.00121 -2.54466 D87 -3.00231 -0.00002 0.00000 -0.00005 -0.00003 -3.00234 D88 -2.14292 -0.00006 0.00000 -0.00465 -0.00470 -2.14762 D89 1.99365 -0.00007 0.00000 -0.00210 -0.00212 1.99153 D90 -3.09543 -0.00006 0.00000 -0.00116 -0.00118 -3.09661 D91 2.73131 -0.00006 0.00000 -0.00239 -0.00242 2.72890 D92 -2.69248 -0.00011 0.00000 -0.00699 -0.00708 -2.69957 D93 1.44409 -0.00012 0.00000 -0.00444 -0.00451 1.43959 D94 -2.07721 0.00010 0.00000 0.00318 0.00322 -2.07400 D95 -2.53366 0.00010 0.00000 0.00194 0.00198 -2.53168 D96 -1.67427 0.00005 0.00000 -0.00266 -0.00269 -1.67696 D97 2.46231 0.00004 0.00000 -0.00011 -0.00011 2.46219 D98 2.02141 0.00011 0.00000 0.00284 0.00287 2.02428 D99 0.92240 -0.00024 0.00000 -0.01177 -0.01188 0.91052 D100 2.01780 0.00014 0.00000 0.00349 0.00352 2.02132 D101 0.00088 0.00000 0.00000 0.00002 0.00002 0.00090 D102 0.35132 0.00006 0.00000 0.00427 0.00428 0.35560 D103 -0.80572 0.00038 0.00000 0.02335 0.02329 -0.78243 D104 2.02389 0.00004 0.00000 -0.00128 -0.00127 2.02262 D105 -0.40075 -0.00013 0.00000 -0.00416 -0.00417 -0.40492 D106 -0.05031 -0.00008 0.00000 0.00009 0.00008 -0.05023 D107 -1.20736 0.00025 0.00000 0.01917 0.01910 -1.18826 D108 1.62226 -0.00010 0.00000 -0.00546 -0.00547 1.61679 D109 -2.31180 -0.00017 0.00000 -0.01995 -0.01994 -2.33174 D110 -1.96136 -0.00012 0.00000 -0.01571 -0.01569 -1.97705 D111 -3.11841 0.00021 0.00000 0.00337 0.00333 -3.11508 D112 -0.28879 -0.00014 0.00000 -0.02126 -0.02124 -0.31003 D113 1.36556 0.00005 0.00000 0.01575 0.01569 1.38125 D114 1.71599 0.00011 0.00000 0.02000 0.01995 1.73594 D115 0.55895 0.00043 0.00000 0.03908 0.03897 0.59792 D116 -2.89462 0.00009 0.00000 0.01445 0.01440 -2.88022 D117 0.00047 0.00000 0.00000 0.00006 0.00006 0.00053 D118 0.40562 0.00013 0.00000 0.00394 0.00394 0.40956 D119 2.31873 0.00017 0.00000 0.01844 0.01844 2.33716 D120 -1.36913 -0.00009 0.00000 -0.01270 -0.01266 -1.38179 D121 -0.34918 -0.00003 0.00000 -0.00432 -0.00433 -0.35350 D122 0.05598 0.00009 0.00000 -0.00044 -0.00045 0.05553 D123 1.96909 0.00013 0.00000 0.01406 0.01405 1.98314 D124 -1.71877 -0.00012 0.00000 -0.01708 -0.01705 -1.73582 D125 0.80568 -0.00036 0.00000 -0.02343 -0.02338 0.78230 D126 1.21084 -0.00023 0.00000 -0.01955 -0.01949 1.19134 D127 3.12394 -0.00020 0.00000 -0.00505 -0.00500 3.11894 D128 -0.56392 -0.00045 0.00000 -0.03619 -0.03610 -0.60001 D129 -2.02407 -0.00001 0.00000 0.00127 0.00127 -2.02280 D130 -1.61891 0.00012 0.00000 0.00515 0.00515 -1.61376 D131 0.29420 0.00016 0.00000 0.01965 0.01964 0.31384 D132 2.88952 -0.00010 0.00000 -0.01149 -0.01146 2.87807 Item Value Threshold Converged? Maximum Force 0.001206 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.048947 0.001800 NO RMS Displacement 0.008707 0.001200 NO Predicted change in Energy=-8.166776D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995605 1.208241 0.238919 2 6 0 1.404267 0.000412 -0.306562 3 6 0 0.996656 -1.207705 0.240916 4 1 0 1.311191 2.124571 -0.227586 5 1 0 1.768085 -0.000489 -1.319095 6 1 0 1.317178 -2.124106 -0.221977 7 1 0 0.863259 -1.279755 1.304610 8 1 0 0.861707 1.282489 1.302261 9 6 0 -0.996117 1.207333 -0.238700 10 6 0 -1.404644 -0.000701 0.306316 11 6 0 -0.995700 -1.208649 -0.240810 12 1 0 -1.313190 2.123507 0.227119 13 1 0 -1.770389 -0.001624 1.318142 14 1 0 -1.315935 -2.125193 0.221999 15 1 0 -0.862291 -1.280230 -1.304540 16 1 0 -0.860213 1.282215 -1.301752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386869 0.000000 3 C 2.415947 1.387597 0.000000 4 H 1.075585 2.127664 3.379718 0.000000 5 H 2.117819 1.075912 2.118043 2.432288 0.000000 6 H 3.379404 2.127984 1.075544 4.248686 2.432434 7 H 2.709859 2.127767 1.074444 3.760014 3.055987 8 H 1.074308 2.127535 2.710301 1.803211 3.055987 9 C 2.048188 2.687584 3.167584 2.482966 3.204200 10 C 2.688360 2.874996 2.688379 3.489641 3.564852 11 C 3.168090 2.688121 2.049767 4.053675 3.203257 12 H 2.483624 3.489545 4.053709 2.663482 4.049246 13 H 3.206122 3.566245 3.204932 4.050446 4.413141 14 H 4.056511 3.492430 2.488015 5.016414 4.049755 15 H 3.467929 2.788061 2.418549 4.180494 2.925205 16 H 2.413131 2.785910 3.468068 2.564838 2.924651 6 7 8 9 10 6 H 0.000000 7 H 1.802620 0.000000 8 H 3.759740 2.562246 0.000000 9 C 4.055872 3.467664 2.414895 0.000000 10 C 3.492314 2.788540 2.788338 1.386826 0.000000 11 C 2.487533 2.418493 3.469409 2.415984 1.387703 12 H 5.016248 4.180922 2.567765 1.075592 2.127650 13 H 4.050922 2.927440 2.928673 2.117742 1.075901 14 H 2.670280 2.575985 4.185855 3.379388 2.128014 15 H 2.575685 3.128128 4.041671 2.709593 2.127487 16 H 4.184492 4.040690 3.121841 1.074317 2.127948 11 12 13 14 15 11 C 0.000000 12 H 3.379796 0.000000 13 H 2.118345 2.432188 0.000000 14 H 1.075544 4.248704 2.432613 0.000000 15 H 1.074450 3.759617 3.055804 1.802797 0.000000 16 H 2.710786 1.802889 3.056225 3.760310 2.562448 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994526 -1.206096 -0.254331 2 6 0 1.408853 0.002678 0.284746 3 6 0 0.990061 1.209846 -0.256349 4 1 0 1.319387 -2.121690 0.207226 5 1 0 1.788322 0.004443 1.291516 6 1 0 1.315639 2.126990 0.201517 7 1 0 0.840025 1.281554 -1.317847 8 1 0 0.844327 -1.280687 -1.315469 9 6 0 -0.989548 -1.209692 0.254110 10 6 0 -1.409218 -0.002609 -0.284509 11 6 0 -0.994584 1.206285 0.256208 12 1 0 -1.311725 -2.126600 -0.206736 13 1 0 -1.790607 -0.002554 -1.290543 14 1 0 -1.324036 2.122082 -0.201582 15 1 0 -0.844862 1.278209 1.317742 16 1 0 -0.837010 -1.284226 1.314928 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5767910 3.9857221 2.4523483 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 231.1691083608 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) = -231.619136912 A.U. after 11 cycles Convg = 0.5646D-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 -0.001823203 -0.000159652 -0.000309560 2 6 0.001899036 -0.000315152 -0.000445967 3 6 -0.001911808 0.000442507 -0.000453801 4 1 -0.000514721 0.000245761 -0.000105118 5 1 0.000208831 0.000025917 0.000011614 6 1 -0.000731020 -0.000294774 -0.000280246 7 1 -0.000466338 0.000095719 -0.000324448 8 1 -0.000283328 -0.000072782 -0.000240648 9 6 0.001865907 -0.000013513 0.000278031 10 6 -0.001882196 -0.000377610 0.000425218 11 6 0.001836260 0.000595706 0.000453501 12 1 0.000535559 0.000238988 0.000150164 13 1 -0.000160210 0.000009711 0.000005498 14 1 0.000743044 -0.000304721 0.000262403 15 1 0.000511233 0.000033865 0.000339888 16 1 0.000172952 -0.000149967 0.000233472 ------------------------------------------------------------------- Cartesian Forces: Max 0.001911808 RMS 0.000734723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000495297 RMS 0.000139316 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02278 0.00656 0.01749 0.01885 0.02044 Eigenvalues --- 0.02412 0.03256 0.03721 0.03740 0.03998 Eigenvalues --- 0.04166 0.04188 0.04435 0.04893 0.04946 Eigenvalues --- 0.04973 0.05180 0.05751 0.05959 0.06130 Eigenvalues --- 0.06762 0.06774 0.06787 0.09581 0.10193 Eigenvalues --- 0.10288 0.10546 0.12706 0.24830 0.24961 Eigenvalues --- 0.25113 0.26293 0.27061 0.27614 0.28077 Eigenvalues --- 0.28313 0.31731 0.32486 0.32514 0.33257 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R4 R17 R6 R20 R21 1 -0.31564 0.31123 -0.23961 -0.23901 0.23382 R18 R7 R24 R23 R19 1 0.23333 -0.16624 -0.16354 0.16123 0.15798 RFO step: Lambda0=4.330953032D-08 Lambda=-2.89060523D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00539555 RMS(Int)= 0.00004111 Iteration 2 RMS(Cart)= 0.00002644 RMS(Int)= 0.00002815 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62080 0.00030 0.00000 0.00403 0.00402 2.62482 R2 2.03256 0.00023 0.00000 0.00050 0.00046 2.03302 R3 2.03015 -0.00001 0.00000 0.00020 0.00017 2.03032 R4 3.87052 -0.00036 0.00000 -0.05693 -0.05696 3.81355 R5 5.08026 0.00015 0.00000 -0.03094 -0.03094 5.04932 R6 4.69337 -0.00034 0.00000 -0.04577 -0.04577 4.64760 R7 4.56016 -0.00037 0.00000 -0.04100 -0.04100 4.51916 R8 2.62218 0.00014 0.00000 0.00299 0.00298 2.62516 R9 2.03318 0.00006 0.00000 0.00016 0.00016 2.03334 R10 5.07880 0.00017 0.00000 -0.03046 -0.03047 5.04833 R11 5.07981 0.00005 0.00000 -0.03136 -0.03135 5.04846 R12 5.26867 -0.00013 0.00000 -0.02548 -0.02544 5.24323 R13 5.26461 -0.00002 0.00000 -0.02133 -0.02130 5.24331 R14 2.03248 0.00026 0.00000 0.00052 0.00047 2.03295 R15 2.03041 0.00001 0.00000 0.00003 0.00000 2.03040 R16 5.08030 0.00006 0.00000 -0.03134 -0.03134 5.04896 R17 3.87350 -0.00042 0.00000 -0.05776 -0.05778 3.81571 R18 4.70167 -0.00044 0.00000 -0.04850 -0.04849 4.65318 R19 4.57039 -0.00050 0.00000 -0.04619 -0.04619 4.52421 R20 4.69213 -0.00035 0.00000 -0.04576 -0.04576 4.64637 R21 4.70076 -0.00042 0.00000 -0.04812 -0.04811 4.65264 R22 5.26958 -0.00014 0.00000 -0.02601 -0.02598 5.24360 R23 4.57029 -0.00048 0.00000 -0.04629 -0.04628 4.52401 R24 4.56349 -0.00039 0.00000 -0.04167 -0.04167 4.52182 R25 5.26920 -0.00003 0.00000 -0.02207 -0.02204 5.24716 R26 2.62072 0.00033 0.00000 0.00412 0.00410 2.62482 R27 2.03257 0.00022 0.00000 0.00047 0.00043 2.03300 R28 2.03016 -0.00004 0.00000 0.00020 0.00018 2.03034 R29 2.62238 0.00010 0.00000 0.00289 0.00288 2.62526 R30 2.03316 0.00006 0.00000 0.00016 0.00016 2.03332 R31 2.03248 0.00028 0.00000 0.00055 0.00049 2.03298 R32 2.03042 0.00003 0.00000 0.00003 -0.00001 2.03041 A1 2.07705 -0.00006 0.00000 -0.00234 -0.00240 2.07465 A2 2.07855 0.00004 0.00000 -0.00357 -0.00362 2.07493 A3 1.45182 0.00017 0.00000 0.00531 0.00532 1.45714 A4 2.20558 0.00024 0.00000 0.01257 0.01262 2.21820 A5 1.98995 0.00001 0.00000 -0.00343 -0.00348 1.98647 A6 2.28624 -0.00005 0.00000 0.00693 0.00694 2.29317 A7 1.52752 -0.00015 0.00000 -0.00035 -0.00036 1.52716 A8 1.49334 -0.00007 0.00000 0.00145 0.00143 1.49477 A9 1.43374 -0.00007 0.00000 0.00322 0.00319 1.43693 A10 2.13408 0.00000 0.00000 0.00958 0.00962 2.14370 A11 0.84445 0.00010 0.00000 0.00712 0.00715 0.85160 A12 0.85418 0.00006 0.00000 0.00637 0.00640 0.86057 A13 0.75358 0.00011 0.00000 0.00681 0.00685 0.76042 A14 2.11357 -0.00026 0.00000 -0.00569 -0.00580 2.10777 A15 2.06067 0.00008 0.00000 0.00017 0.00015 2.06083 A16 1.69009 -0.00020 0.00000 -0.00553 -0.00553 1.68456 A17 1.87682 -0.00016 0.00000 -0.00569 -0.00570 1.87112 A18 2.05999 0.00010 0.00000 0.00048 0.00047 2.06046 A19 1.68974 -0.00019 0.00000 -0.00541 -0.00542 1.68432 A20 1.87838 -0.00019 0.00000 -0.00635 -0.00637 1.87202 A21 1.90303 0.00008 0.00000 0.00212 0.00212 1.90515 A22 1.90133 0.00010 0.00000 0.00250 0.00250 1.90383 A23 1.50841 0.00009 0.00000 0.00045 0.00046 1.50887 A24 1.50982 0.00009 0.00000 0.00031 0.00032 1.51014 A25 0.93225 -0.00001 0.00000 0.00586 0.00585 0.93810 A26 1.03472 0.00002 0.00000 0.00593 0.00594 1.04066 A27 1.03559 -0.00002 0.00000 0.00533 0.00533 1.04092 A28 0.95535 0.00002 0.00000 0.00421 0.00421 0.95956 A29 2.07657 -0.00008 0.00000 -0.00199 -0.00204 2.07453 A30 2.07768 0.00006 0.00000 -0.00318 -0.00321 2.07448 A31 1.45160 0.00022 0.00000 0.00561 0.00562 1.45722 A32 2.20323 0.00028 0.00000 0.01319 0.01325 2.21647 A33 1.98880 0.00003 0.00000 -0.00268 -0.00272 1.98608 A34 2.29054 -0.00012 0.00000 0.00568 0.00568 2.29623 A35 1.53031 -0.00018 0.00000 -0.00142 -0.00145 1.52886 A36 1.49923 -0.00016 0.00000 -0.00013 -0.00016 1.49907 A37 1.43780 -0.00012 0.00000 0.00095 0.00092 1.43872 A38 2.13550 -0.00001 0.00000 0.00794 0.00798 2.14349 A39 0.84399 0.00008 0.00000 0.00719 0.00722 0.85121 A40 0.85325 0.00008 0.00000 0.00685 0.00688 0.86014 A41 0.75197 0.00014 0.00000 0.00742 0.00747 0.75944 A42 0.84471 0.00009 0.00000 0.00704 0.00707 0.85178 A43 0.85394 0.00008 0.00000 0.00647 0.00650 0.86044 A44 1.45236 0.00015 0.00000 0.00513 0.00513 1.45750 A45 2.28728 -0.00005 0.00000 0.00684 0.00684 2.29412 A46 0.75358 0.00011 0.00000 0.00676 0.00680 0.76038 A47 2.20653 0.00022 0.00000 0.01232 0.01237 2.21890 A48 1.52812 -0.00015 0.00000 -0.00035 -0.00036 1.52776 A49 1.43147 -0.00003 0.00000 0.00374 0.00372 1.43519 A50 1.49465 -0.00009 0.00000 0.00124 0.00122 1.49587 A51 2.13167 0.00004 0.00000 0.01004 0.01007 2.14174 A52 2.07708 -0.00006 0.00000 -0.00227 -0.00233 2.07476 A53 2.07928 -0.00002 0.00000 -0.00407 -0.00412 2.07516 A54 1.98937 0.00006 0.00000 -0.00305 -0.00310 1.98627 A55 0.93204 -0.00001 0.00000 0.00590 0.00590 0.93793 A56 1.03457 0.00001 0.00000 0.00586 0.00586 1.04044 A57 1.68953 -0.00019 0.00000 -0.00542 -0.00542 1.68411 A58 1.90442 0.00007 0.00000 0.00192 0.00192 1.90635 A59 1.03480 0.00001 0.00000 0.00559 0.00559 1.04039 A60 1.68948 -0.00019 0.00000 -0.00533 -0.00533 1.68415 A61 1.90301 0.00009 0.00000 0.00219 0.00219 1.90520 A62 0.95473 0.00002 0.00000 0.00433 0.00433 0.95906 A63 1.87618 -0.00016 0.00000 -0.00559 -0.00560 1.87058 A64 1.51016 0.00008 0.00000 0.00012 0.00012 1.51028 A65 1.87747 -0.00017 0.00000 -0.00611 -0.00613 1.87134 A66 1.51155 0.00008 0.00000 0.00006 0.00007 1.51162 A67 2.11354 -0.00025 0.00000 -0.00568 -0.00578 2.10776 A68 2.06063 0.00008 0.00000 0.00022 0.00020 2.06083 A69 2.06033 0.00010 0.00000 0.00040 0.00038 2.06072 A70 0.84410 0.00008 0.00000 0.00719 0.00723 0.85132 A71 0.85344 0.00007 0.00000 0.00675 0.00679 0.86023 A72 1.45174 0.00023 0.00000 0.00563 0.00564 1.45738 A73 2.29113 -0.00013 0.00000 0.00547 0.00547 2.29661 A74 0.75199 0.00014 0.00000 0.00748 0.00753 0.75951 A75 2.20354 0.00029 0.00000 0.01317 0.01323 2.21677 A76 1.53075 -0.00020 0.00000 -0.00161 -0.00164 1.52912 A77 1.43794 -0.00015 0.00000 0.00090 0.00087 1.43880 A78 1.49958 -0.00015 0.00000 -0.00022 -0.00024 1.49933 A79 2.13557 -0.00002 0.00000 0.00802 0.00805 2.14363 A80 2.07646 -0.00008 0.00000 -0.00205 -0.00210 2.07436 A81 2.07706 0.00011 0.00000 -0.00270 -0.00274 2.07433 A82 1.98909 -0.00001 0.00000 -0.00303 -0.00306 1.98603 D1 -3.11446 0.00023 0.00000 0.00521 0.00517 -3.10929 D2 -0.31039 0.00000 0.00000 -0.01150 -0.01150 -0.32189 D3 -2.33050 -0.00002 0.00000 -0.01097 -0.01097 -2.34147 D4 -1.97570 -0.00004 0.00000 -0.00889 -0.00888 -1.98458 D5 0.59871 0.00024 0.00000 0.02395 0.02389 0.62260 D6 -2.88041 0.00001 0.00000 0.00724 0.00722 -2.87319 D7 1.38266 -0.00001 0.00000 0.00777 0.00775 1.39042 D8 1.73746 -0.00003 0.00000 0.00985 0.00984 1.74731 D9 -0.78343 0.00025 0.00000 0.01614 0.01609 -0.76734 D10 2.02064 0.00002 0.00000 -0.00058 -0.00058 2.02006 D11 0.00053 0.00000 0.00000 -0.00005 -0.00005 0.00048 D12 0.35533 -0.00002 0.00000 0.00204 0.00204 0.35737 D13 -1.18939 0.00014 0.00000 0.01323 0.01319 -1.17621 D14 1.61467 -0.00009 0.00000 -0.00348 -0.00348 1.61119 D15 -0.40544 -0.00011 0.00000 -0.00295 -0.00295 -0.40839 D16 -0.05064 -0.00013 0.00000 -0.00087 -0.00086 -0.05150 D17 0.39900 -0.00002 0.00000 -0.00415 -0.00418 0.39482 D18 0.85683 -0.00002 0.00000 -0.00330 -0.00333 0.85350 D19 -0.00102 -0.00001 0.00000 0.00010 0.00010 -0.00092 D20 2.14322 0.00004 0.00000 -0.00140 -0.00142 2.14180 D21 2.54394 0.00003 0.00000 0.00060 0.00059 2.54454 D22 3.00177 0.00004 0.00000 0.00144 0.00144 3.00321 D23 2.14392 0.00004 0.00000 0.00485 0.00487 2.14879 D24 -1.99502 0.00009 0.00000 0.00334 0.00335 -1.99167 D25 3.10127 -0.00002 0.00000 0.00000 0.00003 3.10129 D26 -2.72409 -0.00001 0.00000 0.00085 0.00088 -2.72322 D27 2.70124 -0.00001 0.00000 0.00425 0.00431 2.70555 D28 -1.43770 0.00004 0.00000 0.00275 0.00279 -1.43491 D29 2.07707 -0.00010 0.00000 -0.00301 -0.00301 2.07405 D30 2.53489 -0.00009 0.00000 -0.00216 -0.00216 2.53273 D31 1.67704 -0.00008 0.00000 0.00124 0.00127 1.67831 D32 -2.46190 -0.00004 0.00000 -0.00026 -0.00026 -2.46215 D33 3.11932 -0.00027 0.00000 -0.00634 -0.00629 3.11303 D34 -0.59892 -0.00024 0.00000 -0.02187 -0.02182 -0.62074 D35 0.78345 -0.00024 0.00000 -0.01610 -0.01605 0.76740 D36 1.19255 -0.00016 0.00000 -0.01361 -0.01357 1.17898 D37 0.31512 -0.00004 0.00000 0.01042 0.01043 0.32555 D38 2.88007 -0.00001 0.00000 -0.00511 -0.00510 2.87497 D39 -2.02075 -0.00001 0.00000 0.00067 0.00067 -2.02008 D40 -1.61164 0.00008 0.00000 0.00315 0.00315 -1.60849 D41 2.33678 -0.00003 0.00000 0.00964 0.00964 2.34642 D42 -1.38146 0.00001 0.00000 -0.00589 -0.00589 -1.38735 D43 0.00090 0.00000 0.00000 -0.00011 -0.00012 0.00079 D44 0.41001 0.00009 0.00000 0.00237 0.00236 0.41237 D45 1.98275 0.00000 0.00000 0.00738 0.00738 1.99013 D46 -1.73549 0.00003 0.00000 -0.00815 -0.00814 -1.74363 D47 -0.35312 0.00003 0.00000 -0.00237 -0.00237 -0.35550 D48 0.05598 0.00011 0.00000 0.00011 0.00011 0.05609 D49 2.70111 0.00000 0.00000 0.00434 0.00439 2.70550 D50 1.67691 -0.00007 0.00000 0.00141 0.00143 1.67834 D51 -0.00175 -0.00001 0.00000 0.00024 0.00024 -0.00151 D52 2.14419 0.00004 0.00000 0.00490 0.00492 2.14912 D53 -1.43863 0.00005 0.00000 0.00301 0.00305 -1.43558 D54 -2.46282 -0.00002 0.00000 0.00008 0.00008 -2.46274 D55 2.14170 0.00004 0.00000 -0.00109 -0.00111 2.14059 D56 -1.99554 0.00009 0.00000 0.00357 0.00357 -1.99197 D57 3.10145 -0.00002 0.00000 0.00002 0.00005 3.10150 D58 2.07726 -0.00009 0.00000 -0.00291 -0.00292 2.07434 D59 0.39859 -0.00003 0.00000 -0.00408 -0.00411 0.39448 D60 2.54454 0.00002 0.00000 0.00058 0.00057 2.54511 D61 -2.72387 -0.00002 0.00000 0.00079 0.00082 -2.72305 D62 2.53512 -0.00009 0.00000 -0.00214 -0.00215 2.53298 D63 0.85646 -0.00002 0.00000 -0.00332 -0.00334 0.85312 D64 3.00241 0.00002 0.00000 0.00135 0.00134 3.00375 D65 -2.69907 -0.00004 0.00000 -0.00470 -0.00476 -2.70383 D66 -1.67659 0.00008 0.00000 -0.00096 -0.00098 -1.67757 D67 -0.00102 -0.00001 0.00000 0.00010 0.00010 -0.00092 D68 -2.14713 -0.00006 0.00000 -0.00481 -0.00484 -2.15198 D69 1.44034 -0.00007 0.00000 -0.00311 -0.00315 1.43719 D70 2.46282 0.00005 0.00000 0.00063 0.00063 2.46345 D71 -2.14479 -0.00003 0.00000 0.00169 0.00171 -2.14309 D72 1.99228 -0.00009 0.00000 -0.00323 -0.00324 1.98904 D73 -3.09641 -0.00004 0.00000 -0.00089 -0.00092 -3.09733 D74 -2.07393 0.00008 0.00000 0.00285 0.00286 -2.07107 D75 -0.39836 -0.00001 0.00000 0.00391 0.00394 -0.39442 D76 -2.54447 -0.00006 0.00000 -0.00101 -0.00101 -2.54547 D77 2.72907 -0.00003 0.00000 -0.00168 -0.00171 2.72736 D78 -2.53163 0.00009 0.00000 0.00206 0.00207 -2.52956 D79 -0.85606 0.00000 0.00000 0.00312 0.00315 -0.85291 D80 -3.00218 -0.00005 0.00000 -0.00180 -0.00180 -3.00397 D81 0.91439 -0.00017 0.00000 -0.00862 -0.00865 0.90574 D82 -0.39879 0.00000 0.00000 0.00399 0.00402 -0.39477 D83 -0.85647 0.00001 0.00000 0.00327 0.00330 -0.85318 D84 -0.00175 -0.00001 0.00000 0.00023 0.00024 -0.00151 D85 -2.14578 -0.00003 0.00000 0.00179 0.00181 -2.14397 D86 -2.54466 -0.00005 0.00000 -0.00108 -0.00107 -2.54573 D87 -3.00234 -0.00004 0.00000 -0.00180 -0.00180 -3.00414 D88 -2.14762 -0.00006 0.00000 -0.00483 -0.00486 -2.15248 D89 1.99153 -0.00008 0.00000 -0.00327 -0.00328 1.98825 D90 -3.09661 -0.00004 0.00000 -0.00092 -0.00094 -3.09755 D91 2.72890 -0.00003 0.00000 -0.00164 -0.00167 2.72723 D92 -2.69957 -0.00004 0.00000 -0.00467 -0.00473 -2.70430 D93 1.43959 -0.00007 0.00000 -0.00312 -0.00316 1.43643 D94 -2.07400 0.00008 0.00000 0.00269 0.00271 -2.07129 D95 -2.53168 0.00009 0.00000 0.00197 0.00198 -2.52970 D96 -1.67696 0.00007 0.00000 -0.00106 -0.00108 -1.67804 D97 2.46219 0.00005 0.00000 0.00049 0.00050 2.46269 D98 2.02428 0.00011 0.00000 0.00297 0.00298 2.02726 D99 0.91052 -0.00013 0.00000 -0.00742 -0.00745 0.90307 D100 2.02132 0.00012 0.00000 0.00332 0.00333 2.02465 D101 0.00090 0.00000 0.00000 -0.00011 -0.00012 0.00079 D102 0.35560 -0.00001 0.00000 0.00207 0.00208 0.35767 D103 -0.78243 0.00025 0.00000 0.01595 0.01590 -0.76653 D104 2.02262 0.00002 0.00000 -0.00087 -0.00087 2.02175 D105 -0.40492 -0.00010 0.00000 -0.00295 -0.00295 -0.40787 D106 -0.05023 -0.00012 0.00000 -0.00076 -0.00076 -0.05099 D107 -1.18826 0.00014 0.00000 0.01311 0.01307 -1.17519 D108 1.61679 -0.00009 0.00000 -0.00371 -0.00371 1.61308 D109 -2.33174 -0.00001 0.00000 -0.01084 -0.01084 -2.34258 D110 -1.97705 -0.00003 0.00000 -0.00865 -0.00865 -1.98570 D111 -3.11508 0.00023 0.00000 0.00522 0.00518 -3.10990 D112 -0.31003 0.00000 0.00000 -0.01160 -0.01160 -0.32163 D113 1.38125 0.00000 0.00000 0.00789 0.00787 1.38912 D114 1.73594 -0.00002 0.00000 0.01008 0.01007 1.74601 D115 0.59792 0.00024 0.00000 0.02395 0.02389 0.62181 D116 -2.88022 0.00001 0.00000 0.00713 0.00712 -2.87311 D117 0.00053 0.00000 0.00000 -0.00005 -0.00005 0.00048 D118 0.40956 0.00010 0.00000 0.00253 0.00253 0.41209 D119 2.33716 -0.00003 0.00000 0.00944 0.00945 2.34661 D120 -1.38179 0.00000 0.00000 -0.00605 -0.00605 -1.38784 D121 -0.35350 0.00003 0.00000 -0.00223 -0.00223 -0.35573 D122 0.05553 0.00013 0.00000 0.00035 0.00034 0.05588 D123 1.98314 0.00000 0.00000 0.00726 0.00726 1.99040 D124 -1.73582 0.00003 0.00000 -0.00823 -0.00823 -1.74405 D125 0.78230 -0.00023 0.00000 -0.01583 -0.01579 0.76652 D126 1.19134 -0.00014 0.00000 -0.01325 -0.01321 1.17813 D127 3.11894 -0.00026 0.00000 -0.00634 -0.00630 3.11265 D128 -0.60001 -0.00024 0.00000 -0.02184 -0.02179 -0.62180 D129 -2.02280 0.00000 0.00000 0.00102 0.00102 -2.02178 D130 -1.61376 0.00010 0.00000 0.00359 0.00359 -1.61017 D131 0.31384 -0.00003 0.00000 0.01051 0.01051 0.32435 D132 2.87807 0.00000 0.00000 -0.00499 -0.00498 2.87309 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.027869 0.001800 NO RMS Displacement 0.005397 0.001200 NO Predicted change in Energy=-1.498312D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980969 1.207904 0.235224 2 6 0 1.400626 0.000232 -0.307665 3 6 0 0.981909 -1.207295 0.236725 4 1 0 1.299618 2.124670 -0.228894 5 1 0 1.765383 -0.000421 -1.319949 6 1 0 1.304215 -2.124297 -0.224308 7 1 0 0.852536 -1.279255 1.300920 8 1 0 0.853073 1.281987 1.299407 9 6 0 -0.981533 1.207185 -0.234976 10 6 0 -1.400911 -0.000790 0.307448 11 6 0 -0.980987 -1.208054 -0.236733 12 1 0 -1.301530 2.123774 0.228544 13 1 0 -1.767276 -0.001622 1.319141 14 1 0 -1.302927 -2.125210 0.224282 15 1 0 -0.851680 -1.279962 -1.300944 16 1 0 -0.852015 1.281469 -1.298961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388996 0.000000 3 C 2.415199 1.389174 0.000000 4 H 1.075827 2.128296 3.379309 0.000000 5 H 2.119886 1.075996 2.119813 2.433794 0.000000 6 H 3.379234 2.128349 1.075791 4.248972 2.433918 7 H 2.708904 2.127213 1.074442 3.758579 3.055758 8 H 1.074398 2.127296 2.709689 1.801450 3.055799 9 C 2.018044 2.671461 3.147589 2.458753 3.190773 10 C 2.671986 2.868270 2.671794 3.478232 3.560033 11 C 3.147836 2.671530 2.019189 4.038350 3.189715 12 H 2.459403 3.478303 4.038586 2.641064 4.039306 13 H 3.192285 3.561194 3.191127 4.040219 4.409589 14 H 4.040539 3.479895 2.462356 5.004008 4.039047 15 H 3.450782 2.774597 2.394109 4.167601 2.913178 16 H 2.391435 2.774640 3.451891 2.546675 2.914524 6 7 8 9 10 6 H 0.000000 7 H 1.801230 0.000000 8 H 3.758724 2.561242 0.000000 9 C 4.040239 3.450386 2.392845 0.000000 10 C 3.479907 2.774793 2.776678 1.388994 0.000000 11 C 2.462073 2.394004 3.453087 2.415240 1.389228 12 H 5.004107 4.167804 2.549052 1.075818 2.128351 13 H 4.040055 2.914805 2.917922 2.119878 1.075986 14 H 2.645453 2.553588 4.172915 3.379212 2.128304 15 H 2.553416 3.110313 4.028845 2.709069 2.127172 16 H 4.171744 4.027676 3.107867 1.074411 2.127446 11 12 13 14 15 11 C 0.000000 12 H 3.379395 0.000000 13 H 2.120017 2.433851 0.000000 14 H 1.075804 4.248987 2.433920 0.000000 15 H 1.074447 3.758606 3.055702 1.801217 0.000000 16 H 2.709739 1.801337 3.055893 3.758863 2.561432 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978138 -1.206205 -0.255323 2 6 0 1.406660 0.002274 0.278774 3 6 0 0.974621 1.208992 -0.256931 4 1 0 1.307947 -2.122351 0.202175 5 1 0 1.792161 0.003670 1.283341 6 1 0 1.304661 2.126617 0.197341 7 1 0 0.823252 1.280636 -1.318242 8 1 0 0.828514 -1.280600 -1.316648 9 6 0 -0.974274 -1.209046 0.255147 10 6 0 -1.406934 -0.001881 -0.278579 11 6 0 -0.978119 1.206191 0.256806 12 1 0 -1.302057 -2.126253 -0.201659 13 1 0 -1.794034 -0.001795 -1.282521 14 1 0 -1.311154 2.122722 -0.197522 15 1 0 -0.827079 1.278414 1.318129 16 1 0 -0.822760 -1.283013 1.316246 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5829603 4.0481646 2.4751576 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 231.8442189123 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) = -231.619287265 A.U. after 11 cycles Convg = 0.4540D-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 0.000119753 -0.000424697 0.000222992 2 6 0.001388645 -0.000139118 -0.000487331 3 6 0.000199787 0.000595587 0.000247977 4 1 -0.000340778 0.000221899 -0.000109516 5 1 0.000266787 0.000016031 0.000118275 6 1 -0.000525886 -0.000263330 -0.000225914 7 1 -0.000087351 -0.000008050 -0.000117581 8 1 -0.000061319 -0.000007288 -0.000091839 9 6 -0.000083322 -0.000401958 -0.000264496 10 6 -0.001380903 -0.000138048 0.000469875 11 6 -0.000265882 0.000630180 -0.000238832 12 1 0.000362523 0.000224006 0.000141054 13 1 -0.000223918 0.000003329 -0.000103146 14 1 0.000532889 -0.000264237 0.000219243 15 1 0.000128201 -0.000015893 0.000127084 16 1 -0.000029224 -0.000028412 0.000092153 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388645 RMS 0.000387202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000257750 RMS 0.000087617 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02267 0.00729 0.01740 0.01891 0.02040 Eigenvalues --- 0.02390 0.03235 0.03699 0.03715 0.04009 Eigenvalues --- 0.04156 0.04191 0.04426 0.04874 0.04952 Eigenvalues --- 0.04974 0.05184 0.05786 0.05980 0.06111 Eigenvalues --- 0.06805 0.06808 0.06832 0.09615 0.10207 Eigenvalues --- 0.10346 0.10572 0.12797 0.24750 0.24872 Eigenvalues --- 0.25017 0.26205 0.26937 0.27509 0.27958 Eigenvalues --- 0.28212 0.31636 0.32398 0.32421 0.33172 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R4 R17 R6 R20 R21 1 -0.31691 0.31088 -0.24006 -0.23946 0.23266 R18 R7 R24 R23 R19 1 0.23216 -0.16683 -0.16414 0.16040 0.15717 RFO step: Lambda0=1.163332000D-08 Lambda=-1.90431551D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066935 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62482 0.00002 0.00000 0.00039 0.00039 2.62521 R2 2.03302 0.00012 0.00000 0.00013 0.00013 2.03315 R3 2.03032 -0.00005 0.00000 -0.00014 -0.00014 2.03018 R4 3.81355 0.00007 0.00000 0.00035 0.00035 3.81390 R5 5.04932 0.00024 0.00000 0.00265 0.00265 5.05197 R6 4.64760 -0.00003 0.00000 -0.00149 -0.00149 4.64611 R7 4.51916 -0.00006 0.00000 -0.00110 -0.00110 4.51806 R8 2.62516 -0.00005 0.00000 0.00029 0.00029 2.62545 R9 2.03334 -0.00002 0.00000 -0.00006 -0.00006 2.03328 R10 5.04833 0.00026 0.00000 0.00283 0.00283 5.05116 R11 5.04846 0.00021 0.00000 0.00247 0.00247 5.05093 R12 5.24323 0.00004 0.00000 0.00008 0.00008 5.24331 R13 5.24331 0.00008 0.00000 0.00101 0.00101 5.24432 R14 2.03295 0.00014 0.00000 0.00015 0.00015 2.03310 R15 2.03040 -0.00004 0.00000 -0.00017 -0.00017 2.03023 R16 5.04896 0.00022 0.00000 0.00248 0.00248 5.05144 R17 3.81571 0.00007 0.00000 -0.00024 -0.00024 3.81547 R18 4.65318 -0.00008 0.00000 -0.00287 -0.00287 4.65031 R19 4.52421 -0.00010 0.00000 -0.00245 -0.00245 4.52176 R20 4.64637 -0.00003 0.00000 -0.00141 -0.00141 4.64496 R21 4.65264 -0.00007 0.00000 -0.00277 -0.00278 4.64987 R22 5.24360 0.00004 0.00000 0.00024 0.00024 5.24384 R23 4.52401 -0.00009 0.00000 -0.00223 -0.00223 4.52179 R24 4.52182 -0.00008 0.00000 -0.00160 -0.00160 4.52022 R25 5.24716 0.00007 0.00000 0.00035 0.00035 5.24751 R26 2.62482 0.00003 0.00000 0.00040 0.00040 2.62522 R27 2.03300 0.00012 0.00000 0.00014 0.00014 2.03314 R28 2.03034 -0.00007 0.00000 -0.00015 -0.00014 2.03020 R29 2.62526 -0.00007 0.00000 0.00026 0.00026 2.62552 R30 2.03332 -0.00002 0.00000 -0.00006 -0.00006 2.03326 R31 2.03298 0.00015 0.00000 0.00015 0.00015 2.03313 R32 2.03041 -0.00003 0.00000 -0.00018 -0.00018 2.03023 A1 2.07465 -0.00005 0.00000 0.00048 0.00048 2.07513 A2 2.07493 0.00009 0.00000 0.00004 0.00004 2.07498 A3 1.45714 0.00016 0.00000 0.00149 0.00150 1.45863 A4 2.21820 0.00014 0.00000 0.00148 0.00148 2.21968 A5 1.98647 0.00001 0.00000 -0.00002 -0.00002 1.98644 A6 2.29317 -0.00013 0.00000 -0.00142 -0.00142 2.29176 A7 1.52716 -0.00013 0.00000 -0.00174 -0.00174 1.52542 A8 1.49477 -0.00008 0.00000 -0.00069 -0.00069 1.49408 A9 1.43693 -0.00009 0.00000 -0.00081 -0.00081 1.43612 A10 2.14370 -0.00008 0.00000 -0.00090 -0.00090 2.14279 A11 0.85160 -0.00001 0.00000 0.00004 0.00004 0.85165 A12 0.86057 -0.00002 0.00000 -0.00020 -0.00020 0.86037 A13 0.76042 0.00002 0.00000 0.00023 0.00023 0.76066 A14 2.10777 -0.00021 0.00000 -0.00133 -0.00133 2.10644 A15 2.06083 0.00008 0.00000 0.00037 0.00037 2.06120 A16 1.68456 -0.00018 0.00000 -0.00152 -0.00152 1.68305 A17 1.87112 -0.00014 0.00000 -0.00141 -0.00141 1.86971 A18 2.06046 0.00009 0.00000 0.00048 0.00048 2.06094 A19 1.68432 -0.00017 0.00000 -0.00156 -0.00156 1.68276 A20 1.87202 -0.00015 0.00000 -0.00162 -0.00163 1.87039 A21 1.90515 0.00007 0.00000 0.00078 0.00078 1.90593 A22 1.90383 0.00008 0.00000 0.00091 0.00091 1.90474 A23 1.50887 0.00009 0.00000 0.00099 0.00099 1.50986 A24 1.51014 0.00009 0.00000 0.00093 0.00093 1.51107 A25 0.93810 -0.00011 0.00000 -0.00079 -0.00079 0.93731 A26 1.04066 -0.00008 0.00000 -0.00062 -0.00062 1.04004 A27 1.04092 -0.00010 0.00000 -0.00073 -0.00073 1.04019 A28 0.95956 -0.00006 0.00000 -0.00053 -0.00053 0.95902 A29 2.07453 -0.00005 0.00000 0.00054 0.00054 2.07507 A30 2.07448 0.00009 0.00000 0.00005 0.00005 2.07453 A31 1.45722 0.00018 0.00000 0.00157 0.00157 1.45879 A32 2.21647 0.00015 0.00000 0.00178 0.00178 2.21825 A33 1.98608 0.00002 0.00000 0.00017 0.00017 1.98625 A34 2.29623 -0.00018 0.00000 -0.00198 -0.00198 2.29425 A35 1.52886 -0.00016 0.00000 -0.00225 -0.00225 1.52661 A36 1.49907 -0.00014 0.00000 -0.00139 -0.00139 1.49768 A37 1.43872 -0.00010 0.00000 -0.00101 -0.00100 1.43772 A38 2.14349 -0.00007 0.00000 -0.00081 -0.00081 2.14268 A39 0.85121 -0.00002 0.00000 0.00017 0.00017 0.85137 A40 0.86014 -0.00001 0.00000 -0.00006 -0.00006 0.86008 A41 0.75944 0.00004 0.00000 0.00049 0.00049 0.75994 A42 0.85178 -0.00001 0.00000 0.00002 0.00002 0.85180 A43 0.86044 -0.00001 0.00000 -0.00016 -0.00017 0.86027 A44 1.45750 0.00016 0.00000 0.00143 0.00143 1.45892 A45 2.29412 -0.00014 0.00000 -0.00151 -0.00151 2.29261 A46 0.76038 0.00002 0.00000 0.00025 0.00025 0.76063 A47 2.21890 0.00012 0.00000 0.00137 0.00137 2.22027 A48 1.52776 -0.00013 0.00000 -0.00178 -0.00178 1.52598 A49 1.43519 -0.00006 0.00000 -0.00048 -0.00048 1.43471 A50 1.49587 -0.00010 0.00000 -0.00082 -0.00082 1.49504 A51 2.14174 -0.00005 0.00000 -0.00054 -0.00054 2.14120 A52 2.07476 -0.00005 0.00000 0.00046 0.00046 2.07522 A53 2.07516 0.00006 0.00000 -0.00006 -0.00006 2.07510 A54 1.98627 0.00003 0.00000 0.00003 0.00003 1.98630 A55 0.93793 -0.00011 0.00000 -0.00077 -0.00077 0.93717 A56 1.04044 -0.00009 0.00000 -0.00064 -0.00064 1.03980 A57 1.68411 -0.00017 0.00000 -0.00156 -0.00156 1.68255 A58 1.90635 0.00006 0.00000 0.00070 0.00070 1.90705 A59 1.04039 -0.00009 0.00000 -0.00063 -0.00063 1.03976 A60 1.68415 -0.00017 0.00000 -0.00144 -0.00144 1.68271 A61 1.90520 0.00007 0.00000 0.00075 0.00075 1.90595 A62 0.95906 -0.00006 0.00000 -0.00048 -0.00048 0.95858 A63 1.87058 -0.00014 0.00000 -0.00137 -0.00137 1.86921 A64 1.51028 0.00008 0.00000 0.00085 0.00085 1.51113 A65 1.87134 -0.00014 0.00000 -0.00153 -0.00153 1.86981 A66 1.51162 0.00008 0.00000 0.00080 0.00080 1.51242 A67 2.10776 -0.00021 0.00000 -0.00132 -0.00133 2.10643 A68 2.06083 0.00008 0.00000 0.00043 0.00043 2.06126 A69 2.06072 0.00009 0.00000 0.00041 0.00041 2.06113 A70 0.85132 -0.00001 0.00000 0.00016 0.00016 0.85148 A71 0.86023 -0.00001 0.00000 -0.00010 -0.00010 0.86013 A72 1.45738 0.00019 0.00000 0.00158 0.00158 1.45896 A73 2.29661 -0.00019 0.00000 -0.00203 -0.00203 2.29458 A74 0.75951 0.00004 0.00000 0.00048 0.00048 0.75999 A75 2.21677 0.00016 0.00000 0.00178 0.00178 2.21855 A76 1.52912 -0.00017 0.00000 -0.00230 -0.00230 1.52682 A77 1.43880 -0.00012 0.00000 -0.00115 -0.00115 1.43766 A78 1.49933 -0.00014 0.00000 -0.00139 -0.00139 1.49794 A79 2.14363 -0.00009 0.00000 -0.00097 -0.00097 2.14266 A80 2.07436 -0.00005 0.00000 0.00056 0.00056 2.07492 A81 2.07433 0.00012 0.00000 0.00017 0.00017 2.07449 A82 1.98603 0.00000 0.00000 0.00013 0.00013 1.98616 D1 -3.10929 0.00017 0.00000 0.00215 0.00215 -3.10714 D2 -0.32189 0.00008 0.00000 0.00076 0.00076 -0.32113 D3 -2.34147 0.00007 0.00000 0.00051 0.00051 -2.34096 D4 -1.98458 0.00002 0.00000 0.00024 0.00024 -1.98434 D5 0.62260 0.00009 0.00000 0.00125 0.00125 0.62385 D6 -2.87319 0.00000 0.00000 -0.00015 -0.00015 -2.87334 D7 1.39042 -0.00001 0.00000 -0.00039 -0.00039 1.39002 D8 1.74731 -0.00006 0.00000 -0.00067 -0.00067 1.74664 D9 -0.76734 0.00010 0.00000 0.00162 0.00161 -0.76572 D10 2.02006 0.00001 0.00000 0.00022 0.00022 2.02028 D11 0.00048 0.00000 0.00000 -0.00003 -0.00003 0.00045 D12 0.35737 -0.00005 0.00000 -0.00030 -0.00030 0.35707 D13 -1.17621 0.00004 0.00000 0.00128 0.00128 -1.17493 D14 1.61119 -0.00005 0.00000 -0.00011 -0.00011 1.61108 D15 -0.40839 -0.00005 0.00000 -0.00036 -0.00036 -0.40875 D16 -0.05150 -0.00010 0.00000 -0.00063 -0.00063 -0.05213 D17 0.39482 0.00002 0.00000 -0.00029 -0.00029 0.39453 D18 0.85350 0.00002 0.00000 -0.00024 -0.00024 0.85326 D19 -0.00092 -0.00001 0.00000 0.00005 0.00005 -0.00087 D20 2.14180 0.00004 0.00000 0.00000 0.00000 2.14180 D21 2.54454 0.00005 0.00000 0.00122 0.00122 2.54576 D22 3.00321 0.00005 0.00000 0.00127 0.00127 3.00448 D23 2.14879 0.00002 0.00000 0.00157 0.00156 2.15036 D24 -1.99167 0.00007 0.00000 0.00151 0.00151 -1.99016 D25 3.10129 0.00000 0.00000 -0.00011 -0.00011 3.10119 D26 -2.72322 0.00000 0.00000 -0.00006 -0.00006 -2.72327 D27 2.70555 -0.00002 0.00000 0.00023 0.00024 2.70578 D28 -1.43491 0.00002 0.00000 0.00018 0.00018 -1.43473 D29 2.07405 -0.00005 0.00000 -0.00052 -0.00052 2.07353 D30 2.53273 -0.00005 0.00000 -0.00047 -0.00047 2.53226 D31 1.67831 -0.00007 0.00000 -0.00018 -0.00018 1.67813 D32 -2.46215 -0.00003 0.00000 -0.00023 -0.00023 -2.46239 D33 3.11303 -0.00022 0.00000 -0.00273 -0.00273 3.11030 D34 -0.62074 -0.00010 0.00000 -0.00130 -0.00130 -0.62204 D35 0.76740 -0.00010 0.00000 -0.00159 -0.00159 0.76581 D36 1.17898 -0.00005 0.00000 -0.00140 -0.00140 1.17759 D37 0.32555 -0.00012 0.00000 -0.00131 -0.00131 0.32424 D38 2.87497 0.00000 0.00000 0.00012 0.00012 2.87509 D39 -2.02008 -0.00001 0.00000 -0.00017 -0.00017 -2.02025 D40 -1.60849 0.00004 0.00000 0.00002 0.00002 -1.60847 D41 2.34642 -0.00012 0.00000 -0.00120 -0.00120 2.34521 D42 -1.38735 0.00000 0.00000 0.00023 0.00023 -1.38712 D43 0.00079 0.00000 0.00000 -0.00006 -0.00006 0.00072 D44 0.41237 0.00005 0.00000 0.00013 0.00013 0.41251 D45 1.99013 -0.00007 0.00000 -0.00095 -0.00095 1.98918 D46 -1.74363 0.00005 0.00000 0.00048 0.00048 -1.74315 D47 -0.35550 0.00005 0.00000 0.00019 0.00019 -0.35530 D48 0.05609 0.00010 0.00000 0.00038 0.00038 0.05648 D49 2.70550 -0.00002 0.00000 0.00023 0.00024 2.70574 D50 1.67834 -0.00007 0.00000 -0.00020 -0.00020 1.67815 D51 -0.00151 0.00000 0.00000 0.00012 0.00012 -0.00139 D52 2.14912 0.00002 0.00000 0.00150 0.00150 2.15062 D53 -1.43558 0.00002 0.00000 0.00029 0.00029 -1.43529 D54 -2.46274 -0.00002 0.00000 -0.00014 -0.00014 -2.46288 D55 2.14059 0.00004 0.00000 0.00018 0.00018 2.14077 D56 -1.99197 0.00007 0.00000 0.00156 0.00156 -1.99041 D57 3.10150 0.00000 0.00000 -0.00014 -0.00014 3.10136 D58 2.07434 -0.00005 0.00000 -0.00057 -0.00057 2.07377 D59 0.39448 0.00002 0.00000 -0.00025 -0.00026 0.39423 D60 2.54511 0.00004 0.00000 0.00113 0.00113 2.54624 D61 -2.72305 0.00000 0.00000 -0.00009 -0.00009 -2.72314 D62 2.53298 -0.00005 0.00000 -0.00052 -0.00052 2.53246 D63 0.85312 0.00002 0.00000 -0.00020 -0.00020 0.85292 D64 3.00375 0.00005 0.00000 0.00118 0.00118 3.00493 D65 -2.70383 0.00000 0.00000 -0.00043 -0.00043 -2.70427 D66 -1.67757 0.00007 0.00000 0.00022 0.00022 -1.67735 D67 -0.00092 -0.00001 0.00000 0.00005 0.00005 -0.00087 D68 -2.15198 -0.00004 0.00000 -0.00139 -0.00139 -2.15337 D69 1.43719 -0.00003 0.00000 -0.00043 -0.00043 1.43675 D70 2.46345 0.00004 0.00000 0.00022 0.00022 2.46367 D71 -2.14309 -0.00004 0.00000 0.00005 0.00005 -2.14304 D72 1.98904 -0.00007 0.00000 -0.00139 -0.00139 1.98765 D73 -3.09733 -0.00002 0.00000 -0.00024 -0.00024 -3.09757 D74 -2.07107 0.00004 0.00000 0.00041 0.00041 -2.07066 D75 -0.39442 -0.00003 0.00000 0.00024 0.00024 -0.39418 D76 -2.54547 -0.00006 0.00000 -0.00120 -0.00120 -2.54668 D77 2.72736 -0.00002 0.00000 -0.00028 -0.00028 2.72708 D78 -2.52956 0.00004 0.00000 0.00037 0.00037 -2.52919 D79 -0.85291 -0.00003 0.00000 0.00021 0.00021 -0.85271 D80 -3.00397 -0.00006 0.00000 -0.00124 -0.00124 -3.00521 D81 0.90574 -0.00006 0.00000 -0.00044 -0.00044 0.90530 D82 -0.39477 -0.00003 0.00000 0.00028 0.00028 -0.39448 D83 -0.85318 -0.00003 0.00000 0.00024 0.00024 -0.85294 D84 -0.00151 0.00000 0.00000 0.00012 0.00012 -0.00139 D85 -2.14397 -0.00003 0.00000 0.00008 0.00008 -2.14390 D86 -2.54573 -0.00006 0.00000 -0.00115 -0.00115 -2.54688 D87 -3.00414 -0.00006 0.00000 -0.00119 -0.00119 -3.00533 D88 -2.15248 -0.00004 0.00000 -0.00131 -0.00131 -2.15379 D89 1.98825 -0.00007 0.00000 -0.00135 -0.00135 1.98690 D90 -3.09755 -0.00002 0.00000 -0.00021 -0.00021 -3.09776 D91 2.72723 -0.00002 0.00000 -0.00025 -0.00025 2.72697 D92 -2.70430 0.00000 0.00000 -0.00037 -0.00037 -2.70467 D93 1.43643 -0.00003 0.00000 -0.00041 -0.00041 1.43602 D94 -2.07129 0.00004 0.00000 0.00044 0.00044 -2.07085 D95 -2.52970 0.00004 0.00000 0.00040 0.00040 -2.52930 D96 -1.67804 0.00006 0.00000 0.00028 0.00028 -1.67776 D97 2.46269 0.00003 0.00000 0.00024 0.00024 2.46292 D98 2.02726 0.00007 0.00000 0.00081 0.00081 2.02808 D99 0.90307 -0.00004 0.00000 -0.00028 -0.00028 0.90279 D100 2.02465 0.00008 0.00000 0.00091 0.00091 2.02556 D101 0.00079 0.00000 0.00000 -0.00006 -0.00006 0.00072 D102 0.35767 -0.00004 0.00000 -0.00033 -0.00032 0.35735 D103 -0.76653 0.00010 0.00000 0.00153 0.00153 -0.76500 D104 2.02175 0.00000 0.00000 0.00006 0.00006 2.02181 D105 -0.40787 -0.00005 0.00000 -0.00041 -0.00041 -0.40829 D106 -0.05099 -0.00010 0.00000 -0.00067 -0.00067 -0.05166 D107 -1.17519 0.00005 0.00000 0.00118 0.00118 -1.17401 D108 1.61308 -0.00005 0.00000 -0.00029 -0.00029 1.61280 D109 -2.34258 0.00008 0.00000 0.00064 0.00064 -2.34195 D110 -1.98570 0.00003 0.00000 0.00037 0.00037 -1.98532 D111 -3.10990 0.00018 0.00000 0.00223 0.00223 -3.10767 D112 -0.32163 0.00008 0.00000 0.00076 0.00076 -0.32086 D113 1.38912 0.00000 0.00000 -0.00016 -0.00016 1.38897 D114 1.74601 -0.00004 0.00000 -0.00042 -0.00042 1.74559 D115 0.62181 0.00010 0.00000 0.00144 0.00143 0.62324 D116 -2.87311 0.00000 0.00000 -0.00003 -0.00003 -2.87314 D117 0.00048 0.00000 0.00000 -0.00003 -0.00003 0.00045 D118 0.41209 0.00005 0.00000 0.00017 0.00017 0.41226 D119 2.34661 -0.00012 0.00000 -0.00121 -0.00121 2.34540 D120 -1.38784 0.00001 0.00000 0.00038 0.00038 -1.38746 D121 -0.35573 0.00005 0.00000 0.00022 0.00022 -0.35551 D122 0.05588 0.00010 0.00000 0.00042 0.00042 0.05630 D123 1.99040 -0.00007 0.00000 -0.00096 -0.00096 1.98943 D124 -1.74405 0.00006 0.00000 0.00063 0.00063 -1.74342 D125 0.76652 -0.00009 0.00000 -0.00148 -0.00148 0.76504 D126 1.17813 -0.00004 0.00000 -0.00128 -0.00128 1.17685 D127 3.11265 -0.00021 0.00000 -0.00266 -0.00266 3.10998 D128 -0.62180 -0.00009 0.00000 -0.00107 -0.00107 -0.62287 D129 -2.02178 0.00000 0.00000 -0.00001 -0.00001 -2.02179 D130 -1.61017 0.00005 0.00000 0.00018 0.00018 -1.60999 D131 0.32435 -0.00012 0.00000 -0.00120 -0.00120 0.32315 D132 2.87309 0.00001 0.00000 0.00039 0.00039 2.87348 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.004033 0.001800 NO RMS Displacement 0.000670 0.001200 YES Predicted change in Energy=-9.509876D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981139 1.207600 0.234851 2 6 0 1.402203 0.000201 -0.308078 3 6 0 0.981944 -1.206999 0.236242 4 1 0 1.298383 2.125033 -0.229074 5 1 0 1.767517 -0.000378 -1.320130 6 1 0 1.302263 -2.124714 -0.224948 7 1 0 0.851877 -1.278777 1.300272 8 1 0 0.852511 1.281419 1.298888 9 6 0 -0.981722 1.206941 -0.234639 10 6 0 -1.402455 -0.000767 0.307877 11 6 0 -0.981051 -1.207694 -0.236261 12 1 0 -1.300221 2.124192 0.228771 13 1 0 -1.769226 -0.001587 1.319392 14 1 0 -1.300997 -2.125569 0.224898 15 1 0 -0.850919 -1.279484 -1.300285 16 1 0 -0.851777 1.280897 -1.298518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389202 0.000000 3 C 2.414600 1.389328 0.000000 4 H 1.075896 2.128834 3.379215 0.000000 5 H 2.120276 1.075966 2.120225 2.434720 0.000000 6 H 3.379179 2.128887 1.075872 4.249750 2.434890 7 H 2.708118 2.127307 1.074351 3.758216 3.056012 8 H 1.074323 2.127445 2.708910 1.801431 3.056059 9 C 2.018228 2.672960 3.147193 2.458008 3.192840 10 C 2.673388 2.871499 2.673105 3.478774 3.563584 11 C 3.147345 2.672838 2.019061 4.037690 3.191709 12 H 2.458613 3.478885 4.037965 2.638629 4.040285 13 H 3.194193 3.564635 3.192987 4.041099 4.413120 14 H 4.039587 3.479978 2.460837 5.003047 4.039718 15 H 3.449445 2.774640 2.392814 4.166261 2.914226 16 H 2.390852 2.775172 3.450747 2.545479 2.915962 6 7 8 9 10 6 H 0.000000 7 H 1.801320 0.000000 8 H 3.758469 2.560196 0.000000 9 C 4.039382 3.449179 2.392000 0.000000 10 C 3.480022 2.774919 2.776864 1.389208 0.000000 11 C 2.460605 2.392826 3.451712 2.414636 1.389367 12 H 5.003197 4.166514 2.547483 1.075890 2.128887 13 H 4.040631 2.915778 2.918908 2.120310 1.075957 14 H 2.641841 2.551148 4.171165 3.379162 2.128841 15 H 2.550873 3.108443 4.026860 2.708325 2.127322 16 H 4.170207 4.025926 3.106625 1.074334 2.127537 11 12 13 14 15 11 C 0.000000 12 H 3.379288 0.000000 13 H 2.120371 2.434821 0.000000 14 H 1.075884 4.249762 2.434842 0.000000 15 H 1.074354 3.758310 3.055981 1.801281 0.000000 16 H 2.708909 1.801350 3.056130 3.758537 2.560382 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977473 -1.206438 -0.255601 2 6 0 1.408429 0.001528 0.278233 3 6 0 0.975179 1.208161 -0.257084 4 1 0 1.305658 -2.123439 0.201515 5 1 0 1.795139 0.002629 1.282303 6 1 0 1.304046 2.126308 0.197176 7 1 0 0.822468 1.279711 -1.318116 8 1 0 0.826386 -1.280481 -1.316666 9 6 0 -0.974981 -1.208245 0.255442 10 6 0 -1.408668 -0.001104 -0.278061 11 6 0 -0.977345 1.206389 0.256974 12 1 0 -1.302076 -2.125926 -0.201076 13 1 0 -1.796824 -0.000809 -1.281563 14 1 0 -1.308174 2.123830 -0.197319 15 1 0 -0.824752 1.278407 1.317995 16 1 0 -0.822392 -1.281974 1.316326 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5846911 4.0448466 2.4742267 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 231.8215642221 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) = -231.619303432 A.U. after 8 cycles Convg = 0.6983D-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 0.000133227 -0.000369855 0.000150306 2 6 0.000836325 -0.000097012 -0.000318650 3 6 0.000201409 0.000512184 0.000171914 4 1 -0.000261196 0.000153633 -0.000070448 5 1 0.000248141 0.000010534 0.000109073 6 1 -0.000413070 -0.000183871 -0.000157425 7 1 -0.000014051 -0.000010890 -0.000053287 8 1 -0.000004056 -0.000016294 -0.000037140 9 6 -0.000111514 -0.000366839 -0.000185337 10 6 -0.000832256 -0.000093480 0.000299990 11 6 -0.000249698 0.000522668 -0.000162975 12 1 0.000283230 0.000155350 0.000096701 13 1 -0.000208571 0.000005067 -0.000094764 14 1 0.000417422 -0.000183810 0.000153651 15 1 0.000041030 -0.000008910 0.000059718 16 1 -0.000066372 -0.000028476 0.000038672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836325 RMS 0.000268836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000157238 RMS 0.000063080 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02257 0.01077 0.01740 0.01864 0.02023 Eigenvalues --- 0.02157 0.02406 0.03237 0.03702 0.03955 Eigenvalues --- 0.04032 0.04181 0.04195 0.04475 0.04951 Eigenvalues --- 0.04966 0.05180 0.05264 0.05787 0.05980 Eigenvalues --- 0.06113 0.06811 0.06837 0.09616 0.10144 Eigenvalues --- 0.10208 0.10565 0.11386 0.24757 0.24876 Eigenvalues --- 0.25031 0.25938 0.26946 0.27523 0.27753 Eigenvalues --- 0.28215 0.31632 0.32385 0.32428 0.33173 Eigenvalues --- 0.36482 0.36485 Eigenvectors required to have negative eigenvalues: R4 R17 R6 R20 R21 1 -0.32130 0.30610 -0.24492 -0.24421 0.22629 R18 R7 R24 R23 R19 1 0.22572 -0.17139 -0.16941 0.15409 0.15054 RFO step: Lambda0=1.887879435D-08 Lambda=-3.41689540D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00165529 RMS(Int)= 0.00000713 Iteration 2 RMS(Cart)= 0.00000398 RMS(Int)= 0.00000433 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62521 -0.00004 0.00000 0.00027 0.00027 2.62548 R2 2.03315 0.00007 0.00000 0.00021 0.00022 2.03336 R3 2.03018 -0.00003 0.00000 -0.00024 -0.00023 2.02994 R4 3.81390 0.00007 0.00000 0.00263 0.00263 3.81653 R5 5.05197 0.00015 0.00000 0.00673 0.00673 5.05871 R6 4.64611 -0.00002 0.00000 -0.00295 -0.00296 4.64315 R7 4.51806 -0.00002 0.00000 -0.00020 -0.00020 4.51785 R8 2.62545 -0.00009 0.00000 -0.00002 -0.00002 2.62543 R9 2.03328 -0.00002 0.00000 -0.00017 -0.00017 2.03311 R10 5.05116 0.00016 0.00000 0.00717 0.00718 5.05834 R11 5.05093 0.00013 0.00000 0.00654 0.00655 5.05748 R12 5.24331 0.00003 0.00000 0.00157 0.00157 5.24488 R13 5.24432 0.00005 0.00000 0.00345 0.00345 5.24777 R14 2.03310 0.00009 0.00000 0.00023 0.00023 2.03333 R15 2.03023 -0.00003 0.00000 -0.00030 -0.00030 2.02993 R16 5.05144 0.00013 0.00000 0.00645 0.00646 5.05789 R17 3.81547 0.00007 0.00000 0.00146 0.00146 3.81694 R18 4.65031 -0.00006 0.00000 -0.00631 -0.00632 4.64399 R19 4.52176 -0.00005 0.00000 -0.00325 -0.00325 4.51851 R20 4.64496 -0.00002 0.00000 -0.00256 -0.00256 4.64240 R21 4.64987 -0.00005 0.00000 -0.00614 -0.00615 4.64372 R22 5.24384 0.00002 0.00000 0.00201 0.00201 5.24585 R23 4.52179 -0.00004 0.00000 -0.00270 -0.00271 4.51908 R24 4.52022 -0.00003 0.00000 -0.00157 -0.00158 4.51865 R25 5.24751 0.00004 0.00000 0.00153 0.00153 5.24905 R26 2.62522 -0.00003 0.00000 0.00029 0.00029 2.62551 R27 2.03314 0.00007 0.00000 0.00023 0.00023 2.03337 R28 2.03020 -0.00005 0.00000 -0.00024 -0.00023 2.02997 R29 2.62552 -0.00010 0.00000 -0.00007 -0.00007 2.62545 R30 2.03326 -0.00002 0.00000 -0.00016 -0.00016 2.03310 R31 2.03313 0.00009 0.00000 0.00021 0.00021 2.03334 R32 2.03023 -0.00002 0.00000 -0.00031 -0.00030 2.02993 A1 2.07513 -0.00003 0.00000 0.00143 0.00144 2.07657 A2 2.07498 0.00006 0.00000 -0.00001 -0.00001 2.07496 A3 1.45863 0.00012 0.00000 0.00347 0.00347 1.46210 A4 2.21968 0.00009 0.00000 0.00315 0.00315 2.22283 A5 1.98644 0.00000 0.00000 0.00006 0.00005 1.98650 A6 2.29176 -0.00010 0.00000 -0.00399 -0.00400 2.28776 A7 1.52542 -0.00009 0.00000 -0.00464 -0.00465 1.52078 A8 1.49408 -0.00006 0.00000 -0.00182 -0.00182 1.49227 A9 1.43612 -0.00006 0.00000 -0.00147 -0.00147 1.43465 A10 2.14279 -0.00005 0.00000 -0.00206 -0.00206 2.14073 A11 0.85165 -0.00002 0.00000 -0.00008 -0.00008 0.85156 A12 0.86037 -0.00002 0.00000 -0.00082 -0.00083 0.85954 A13 0.76066 0.00001 0.00000 0.00032 0.00032 0.76098 A14 2.10644 -0.00015 0.00000 -0.00312 -0.00312 2.10332 A15 2.06120 0.00006 0.00000 0.00110 0.00110 2.06230 A16 1.68305 -0.00013 0.00000 -0.00353 -0.00353 1.67951 A17 1.86971 -0.00011 0.00000 -0.00333 -0.00334 1.86637 A18 2.06094 0.00007 0.00000 0.00132 0.00132 2.06226 A19 1.68276 -0.00012 0.00000 -0.00357 -0.00357 1.67920 A20 1.87039 -0.00011 0.00000 -0.00379 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-2.15337 -0.00003 0.00000 -0.00320 -0.00320 -2.15656 D69 1.43675 -0.00002 0.00000 -0.00131 -0.00131 1.43544 D70 2.46367 0.00002 0.00000 0.00014 0.00014 2.46380 D71 -2.14304 -0.00003 0.00000 -0.00030 -0.00030 -2.14334 D72 1.98765 -0.00005 0.00000 -0.00366 -0.00365 1.98400 D73 -3.09757 -0.00002 0.00000 -0.00071 -0.00071 -3.09828 D74 -2.07066 0.00003 0.00000 0.00074 0.00074 -2.06992 D75 -0.39418 -0.00002 0.00000 0.00030 0.00030 -0.39388 D76 -2.54668 -0.00005 0.00000 -0.00306 -0.00305 -2.54973 D77 2.72708 -0.00003 0.00000 -0.00089 -0.00089 2.72619 D78 -2.52919 0.00002 0.00000 0.00056 0.00056 -2.52863 D79 -0.85271 -0.00003 0.00000 0.00012 0.00012 -0.85259 D80 -3.00521 -0.00006 0.00000 -0.00324 -0.00323 -3.00844 D81 0.90530 -0.00004 0.00000 -0.00115 -0.00115 0.90414 D82 -0.39448 -0.00002 0.00000 0.00042 0.00042 -0.39406 D83 -0.85294 -0.00003 0.00000 0.00019 0.00019 -0.85275 D84 -0.00139 0.00000 0.00000 0.00036 0.00036 -0.00103 D85 -2.14390 -0.00003 0.00000 -0.00012 -0.00011 -2.14401 D86 -2.54688 -0.00005 0.00000 -0.00285 -0.00284 -2.54972 D87 -3.00533 -0.00005 0.00000 -0.00308 -0.00307 -3.00840 D88 -2.15379 -0.00003 0.00000 -0.00290 -0.00290 -2.15668 D89 1.98690 -0.00005 0.00000 -0.00338 -0.00337 1.98352 D90 -3.09776 -0.00002 0.00000 -0.00058 -0.00058 -3.09834 D91 2.72697 -0.00003 0.00000 -0.00081 -0.00081 2.72616 D92 -2.70467 0.00000 0.00000 -0.00064 -0.00064 -2.70531 D93 1.43602 -0.00002 0.00000 -0.00112 -0.00112 1.43490 D94 -2.07085 0.00003 0.00000 0.00089 0.00089 -2.06996 D95 -2.52930 0.00002 0.00000 0.00067 0.00067 -2.52864 D96 -1.67776 0.00005 0.00000 0.00084 0.00084 -1.67692 D97 2.46292 0.00002 0.00000 0.00036 0.00036 2.46328 D98 2.02808 0.00005 0.00000 0.00192 0.00193 2.03001 D99 0.90279 -0.00002 0.00000 -0.00050 -0.00050 0.90229 D100 2.02556 0.00006 0.00000 0.00243 0.00243 2.02799 D101 0.00072 0.00000 0.00000 -0.00019 -0.00019 0.00053 D102 0.35735 -0.00003 0.00000 -0.00090 -0.00089 0.35646 D103 -0.76500 0.00006 0.00000 0.00286 0.00286 -0.76214 D104 2.02181 0.00001 0.00000 0.00073 0.00073 2.02254 D105 -0.40829 -0.00003 0.00000 -0.00121 -0.00121 -0.40950 D106 -0.05166 -0.00006 0.00000 -0.00191 -0.00191 -0.05357 D107 -1.17401 0.00003 0.00000 0.00185 0.00184 -1.17217 D108 1.61280 -0.00003 0.00000 -0.00029 -0.00029 1.61251 D109 -2.34195 0.00007 0.00000 0.00233 0.00233 -2.33962 D110 -1.98532 0.00003 0.00000 0.00163 0.00163 -1.98369 D111 -3.10767 0.00012 0.00000 0.00539 0.00538 -3.10229 D112 -0.32086 0.00007 0.00000 0.00325 0.00325 -0.31762 D113 1.38897 0.00001 0.00000 -0.00009 -0.00009 1.38887 D114 1.74559 -0.00002 0.00000 -0.00080 -0.00079 1.74480 D115 0.62324 0.00007 0.00000 0.00296 0.00296 0.62620 D116 -2.87314 0.00002 0.00000 0.00082 0.00083 -2.87231 D117 0.00045 0.00000 0.00000 -0.00008 -0.00008 0.00037 D118 0.41226 0.00003 0.00000 0.00032 0.00032 0.41258 D119 2.34540 -0.00010 0.00000 -0.00401 -0.00400 2.34139 D120 -1.38746 -0.00001 0.00000 0.00053 0.00053 -1.38693 D121 -0.35551 0.00004 0.00000 0.00049 0.00049 -0.35502 D122 0.05630 0.00007 0.00000 0.00089 0.00089 0.05719 D123 1.98943 -0.00006 0.00000 -0.00343 -0.00343 1.98600 D124 -1.74342 0.00003 0.00000 0.00110 0.00110 -1.74232 D125 0.76504 -0.00006 0.00000 -0.00277 -0.00277 0.76227 D126 1.17685 -0.00003 0.00000 -0.00237 -0.00237 1.17448 D127 3.10998 -0.00015 0.00000 -0.00670 -0.00669 3.10329 D128 -0.62287 -0.00007 0.00000 -0.00217 -0.00216 -0.62503 D129 -2.02179 0.00000 0.00000 -0.00064 -0.00064 -2.02244 D130 -1.60999 0.00003 0.00000 -0.00024 -0.00024 -1.61022 D131 0.32315 -0.00010 0.00000 -0.00457 -0.00456 0.31859 D132 2.87348 -0.00001 0.00000 -0.00003 -0.00003 2.87345 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.010771 0.001800 NO RMS Displacement 0.001657 0.001200 NO Predicted change in Energy=-1.708991D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981970 1.206608 0.234165 2 6 0 1.405952 0.000164 -0.308985 3 6 0 0.982539 -1.205957 0.235249 4 1 0 1.295382 2.125739 -0.229268 5 1 0 1.773216 -0.000233 -1.320236 6 1 0 1.297334 -2.125431 -0.226525 7 1 0 0.851245 -1.277397 1.298993 8 1 0 0.851803 1.279529 1.297953 9 6 0 -0.982618 1.206048 -0.234096 10 6 0 -1.406114 -0.000682 0.308834 11 6 0 -0.981731 -1.206539 -0.235263 12 1 0 -1.296993 2.124972 0.229096 13 1 0 -1.774351 -0.001393 1.319722 14 1 0 -1.296136 -2.126200 0.226410 15 1 0 -0.850042 -1.277990 -1.298958 16 1 0 -0.851987 1.279079 -1.297831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389346 0.000000 3 C 2.412566 1.389316 0.000000 4 H 1.076010 2.129941 3.378438 0.000000 5 H 2.121014 1.075877 2.120961 2.436861 0.000000 6 H 3.378487 2.129964 1.075993 4.251171 2.437034 7 H 2.705777 2.127312 1.074194 3.756883 3.056394 8 H 1.074200 2.127465 2.706302 1.801454 3.056421 9 C 2.019622 2.676757 3.146409 2.456652 3.198349 10 C 2.676952 2.879134 2.676521 3.479842 3.572396 11 C 3.146389 2.676302 2.019836 4.036007 3.197198 12 H 2.457049 3.479979 4.036260 2.632586 4.042662 13 H 3.199220 3.573096 3.198046 4.043183 4.422060 14 H 4.037008 3.479849 2.457495 5.000259 4.041382 15 H 3.446732 2.775470 2.391094 4.163226 2.917979 16 H 2.390745 2.777000 3.448366 2.543591 2.920417 6 7 8 9 10 6 H 0.000000 7 H 1.801489 0.000000 8 H 3.757163 2.556926 0.000000 9 C 4.036952 3.446870 2.391165 0.000000 10 C 3.479913 2.775984 2.777676 1.389359 0.000000 11 C 2.457351 2.391393 3.448641 2.412587 1.389329 12 H 5.000405 4.163619 2.544515 1.076012 2.129947 13 H 4.041988 2.919310 2.921972 2.121110 1.075870 14 H 2.632724 2.546005 4.166633 3.378496 2.129956 15 H 2.545485 3.105435 4.022577 2.705910 2.127375 16 H 4.166290 4.022446 3.104995 1.074211 2.127491 11 12 13 14 15 11 C 0.000000 12 H 3.378460 0.000000 13 H 2.120991 2.436959 0.000000 14 H 1.075996 4.251173 2.436970 0.000000 15 H 1.074194 3.756976 3.056392 1.801446 0.000000 16 H 2.706323 1.801408 3.056461 3.757194 2.557071 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976661 -1.206485 -0.256208 2 6 0 1.412555 0.000030 0.277270 3 6 0 0.976820 1.206080 -0.257310 4 1 0 1.300560 -2.125563 0.200064 5 1 0 1.802462 0.000492 1.280008 6 1 0 1.301771 2.125607 0.197267 7 1 0 0.821632 1.277493 -1.317833 8 1 0 0.822621 -1.279433 -1.316800 9 6 0 -0.976902 -1.206235 0.256105 10 6 0 -1.412691 0.000424 -0.277169 11 6 0 -0.976374 1.206352 0.257246 12 1 0 -1.301466 -2.125213 -0.199899 13 1 0 -1.803563 0.001070 -1.279523 14 1 0 -1.301226 2.125960 -0.197244 15 1 0 -0.820815 1.277830 1.317711 16 1 0 -0.822377 -1.279240 1.316635 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904166 4.0351270 2.4718994 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 231.7712395127 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) = -231.619321261 A.U. after 10 cycles Convg = 0.7690D-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 0.000034586 -0.000001860 0.000063055 2 6 -0.000245261 -0.000005765 -0.000099103 3 6 0.000094743 0.000055871 0.000073140 4 1 -0.000036988 0.000015214 0.000018854 5 1 0.000145732 0.000000446 0.000051600 6 1 -0.000085243 -0.000027550 -0.000009410 7 1 0.000079638 -0.000008735 0.000046174 8 1 0.000069378 -0.000018636 0.000044863 9 6 -0.000048135 -0.000012975 -0.000078830 10 6 0.000240408 -0.000014661 0.000079393 11 6 -0.000096349 0.000045328 -0.000071070 12 1 0.000055388 0.000016391 -0.000005879 13 1 -0.000117376 0.000008530 -0.000040751 14 1 0.000084406 -0.000027128 0.000011767 15 1 -0.000088070 -0.000000398 -0.000045859 16 1 -0.000086856 -0.000024073 -0.000037944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245261 RMS 0.000076107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042803 RMS 0.000012247 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 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02249 0.00738 0.01740 0.01788 0.02006 Eigenvalues --- 0.02097 0.02410 0.03240 0.03705 0.03944 Eigenvalues --- 0.04021 0.04176 0.04191 0.04508 0.04946 Eigenvalues --- 0.04960 0.05170 0.05257 0.05786 0.05979 Eigenvalues --- 0.06111 0.06817 0.06847 0.09623 0.10147 Eigenvalues --- 0.10209 0.10566 0.11407 0.24788 0.24891 Eigenvalues --- 0.25062 0.25926 0.26973 0.27562 0.27769 Eigenvalues --- 0.28230 0.31626 0.32378 0.32445 0.33180 Eigenvalues --- 0.36482 0.36484 Eigenvectors required to have negative eigenvalues: R4 R17 R6 R20 R21 1 -0.31611 0.31159 -0.24123 -0.24052 0.22950 R18 R7 R24 R23 R19 1 0.22893 -0.16835 -0.16654 0.15700 0.15325 RFO step: Lambda0=4.202275618D-09 Lambda=-1.00338648D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020659 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62548 0.00000 0.00000 -0.00011 -0.00011 2.62537 R2 2.03336 0.00000 0.00000 0.00000 0.00000 2.03336 R3 2.02994 0.00000 0.00000 0.00003 0.00003 2.02997 R4 3.81653 0.00001 0.00000 0.00152 0.00152 3.81805 R5 5.05871 -0.00002 0.00000 0.00072 0.00072 5.05943 R6 4.64315 -0.00001 0.00000 0.00054 0.00054 4.64369 R7 4.51785 0.00004 0.00000 0.00169 0.00169 4.51955 R8 2.62543 -0.00001 0.00000 -0.00009 -0.00009 2.62534 R9 2.03311 0.00000 0.00000 0.00000 0.00000 2.03311 R10 5.05834 -0.00001 0.00000 0.00076 0.00076 5.05910 R11 5.05748 -0.00001 0.00000 0.00075 0.00075 5.05823 R12 5.24488 0.00001 0.00000 0.00103 0.00103 5.24591 R13 5.24777 0.00001 0.00000 0.00077 0.00077 5.24854 R14 2.03333 0.00001 0.00000 0.00001 0.00001 2.03334 R15 2.02993 0.00000 0.00000 0.00004 0.00004 2.02997 R16 5.05789 -0.00002 0.00000 0.00069 0.00069 5.05859 R17 3.81694 0.00001 0.00000 0.00129 0.00129 3.81823 R18 4.64399 -0.00001 0.00000 0.00014 0.00014 4.64413 R19 4.51851 0.00004 0.00000 0.00154 0.00154 4.52006 R20 4.64240 0.00000 0.00000 0.00068 0.00068 4.64308 R21 4.64372 -0.00001 0.00000 0.00012 0.00012 4.64384 R22 5.24585 0.00001 0.00000 0.00101 0.00101 5.24686 R23 4.51908 0.00004 0.00000 0.00153 0.00153 4.52061 R24 4.51865 0.00004 0.00000 0.00153 0.00153 4.52018 R25 5.24905 0.00000 0.00000 0.00052 0.00052 5.24957 R26 2.62551 0.00000 0.00000 -0.00012 -0.00012 2.62539 R27 2.03337 0.00000 0.00000 0.00000 0.00000 2.03337 R28 2.02997 -0.00001 0.00000 0.00002 0.00002 2.02999 R29 2.62545 -0.00001 0.00000 -0.00009 -0.00009 2.62536 R30 2.03310 0.00000 0.00000 0.00000 0.00000 2.03310 R31 2.03334 0.00001 0.00000 0.00001 0.00001 2.03335 R32 2.02993 0.00000 0.00000 0.00004 0.00004 2.02997 A1 2.07657 0.00001 0.00000 0.00023 0.00023 2.07681 A2 2.07496 -0.00002 0.00000 -0.00002 -0.00002 2.07494 A3 1.46210 -0.00001 0.00000 -0.00003 -0.00003 1.46207 A4 2.22283 -0.00001 0.00000 -0.00025 -0.00025 2.22258 A5 1.98650 0.00001 0.00000 0.00011 0.00011 1.98660 A6 2.28776 0.00000 0.00000 -0.00048 -0.00048 2.28727 A7 1.52078 -0.00001 0.00000 -0.00050 -0.00050 1.52028 A8 1.49227 0.00001 0.00000 -0.00014 -0.00014 1.49213 A9 1.43465 0.00002 0.00000 0.00023 0.00023 1.43488 A10 2.14073 0.00001 0.00000 -0.00007 -0.00007 2.14067 A11 0.85156 0.00001 0.00000 -0.00009 -0.00009 0.85148 A12 0.85954 -0.00001 0.00000 -0.00023 -0.00023 0.85931 A13 0.76098 0.00000 0.00000 -0.00015 -0.00015 0.76083 A14 2.10332 0.00000 0.00000 -0.00008 -0.00008 2.10323 A15 2.06230 0.00000 0.00000 0.00021 0.00021 2.06251 A16 1.67951 0.00001 0.00000 0.00003 0.00003 1.67955 A17 1.86637 0.00000 0.00000 0.00002 0.00002 1.86639 A18 2.06226 0.00000 0.00000 0.00018 0.00018 2.06244 A19 1.67920 0.00001 0.00000 0.00002 0.00002 1.67921 A20 1.86659 0.00000 0.00000 -0.00005 -0.00005 1.86655 A21 1.90824 0.00001 0.00000 0.00039 0.00039 1.90863 A22 1.90739 0.00001 0.00000 0.00045 0.00045 1.90784 A23 1.51280 0.00001 0.00000 0.00052 0.00052 1.51332 A24 1.51380 0.00001 0.00000 0.00046 0.00046 1.51425 A25 0.93508 0.00000 0.00000 -0.00021 -0.00021 0.93487 A26 1.03808 0.00000 0.00000 -0.00029 -0.00029 1.03778 A27 1.03800 -0.00001 0.00000 -0.00029 -0.00029 1.03771 A28 0.95718 -0.00001 0.00000 -0.00035 -0.00035 0.95684 A29 2.07668 0.00001 0.00000 0.00023 0.00023 2.07691 A30 2.07476 0.00000 0.00000 0.00006 0.00006 2.07483 A31 1.46240 -0.00001 0.00000 -0.00002 -0.00002 1.46238 A32 2.22215 0.00000 0.00000 -0.00011 -0.00011 2.22205 A33 1.98659 0.00000 0.00000 0.00003 0.00003 1.98661 A34 2.28856 -0.00002 0.00000 -0.00071 -0.00071 2.28785 A35 1.52051 -0.00002 0.00000 -0.00065 -0.00065 1.51986 A36 1.49384 -0.00001 0.00000 -0.00046 -0.00046 1.49338 A37 1.43571 0.00001 0.00000 0.00019 0.00019 1.43590 A38 2.14089 0.00001 0.00000 0.00004 0.00004 2.14093 A39 0.85160 0.00001 0.00000 -0.00004 -0.00004 0.85156 A40 0.85954 -0.00001 0.00000 -0.00020 -0.00020 0.85935 A41 0.76087 0.00000 0.00000 -0.00011 -0.00011 0.76075 A42 0.85166 0.00000 0.00000 -0.00010 -0.00010 0.85156 A43 0.85952 -0.00001 0.00000 -0.00022 -0.00022 0.85930 A44 1.46223 -0.00001 0.00000 -0.00004 -0.00004 1.46219 A45 2.28828 -0.00001 0.00000 -0.00058 -0.00058 2.28770 A46 0.76101 0.00000 0.00000 -0.00015 -0.00015 0.76086 A47 2.22312 -0.00001 0.00000 -0.00029 -0.00029 2.22284 A48 1.52114 -0.00002 0.00000 -0.00057 -0.00057 1.52057 A49 1.43410 0.00003 0.00000 0.00033 0.00033 1.43444 A50 1.49281 0.00000 0.00000 -0.00024 -0.00024 1.49257 A51 2.14014 0.00002 0.00000 0.00006 0.00006 2.14020 A52 2.07656 0.00001 0.00000 0.00022 0.00022 2.07678 A53 2.07497 -0.00002 0.00000 0.00000 0.00000 2.07496 A54 1.98640 0.00001 0.00000 0.00011 0.00011 1.98651 A55 0.93500 0.00000 0.00000 -0.00020 -0.00020 0.93479 A56 1.03787 0.00000 0.00000 -0.00026 -0.00026 1.03761 A57 1.67902 0.00001 0.00000 0.00004 0.00004 1.67907 A58 1.90905 0.00001 0.00000 0.00028 0.00028 1.90933 A59 1.03780 -0.00001 0.00000 -0.00026 -0.00026 1.03754 A60 1.67936 0.00001 0.00000 0.00005 0.00005 1.67941 A61 1.90815 0.00001 0.00000 0.00037 0.00037 1.90852 A62 0.95690 -0.00001 0.00000 -0.00031 -0.00031 0.95659 A63 1.86604 0.00001 0.00000 0.00007 0.00007 1.86611 A64 1.51364 0.00001 0.00000 0.00043 0.00043 1.51408 A65 1.86626 0.00000 0.00000 0.00000 0.00000 1.86626 A66 1.51471 0.00001 0.00000 0.00033 0.00033 1.51504 A67 2.10332 0.00001 0.00000 -0.00008 -0.00008 2.10323 A68 2.06244 0.00000 0.00000 0.00017 0.00017 2.06262 A69 2.06229 0.00000 0.00000 0.00020 0.00020 2.06249 A70 0.85167 0.00001 0.00000 -0.00005 -0.00005 0.85162 A71 0.85953 0.00000 0.00000 -0.00019 -0.00019 0.85933 A72 1.46255 -0.00001 0.00000 -0.00005 -0.00005 1.46250 A73 2.28880 -0.00002 0.00000 -0.00071 -0.00071 2.28808 A74 0.76087 0.00000 0.00000 -0.00012 -0.00012 0.76075 A75 2.22240 0.00000 0.00000 -0.00013 -0.00013 2.22226 A76 1.52064 -0.00002 0.00000 -0.00065 -0.00065 1.52000 A77 1.43533 0.00002 0.00000 0.00021 0.00021 1.43554 A78 1.49409 -0.00001 0.00000 -0.00046 -0.00046 1.49362 A79 2.14048 0.00002 0.00000 0.00005 0.00005 2.14053 A80 2.07664 0.00001 0.00000 0.00025 0.00025 2.07690 A81 2.07485 -0.00001 0.00000 0.00002 0.00002 2.07487 A82 1.98651 0.00000 0.00000 0.00006 0.00006 1.98657 D1 -3.10203 0.00000 0.00000 0.00011 0.00011 -3.10192 D2 -0.31793 0.00003 0.00000 0.00112 0.00112 -0.31681 D3 -2.33907 0.00001 0.00000 0.00048 0.00048 -2.33859 D4 -1.98315 0.00001 0.00000 0.00041 0.00041 -1.98274 D5 0.62624 0.00000 0.00000 -0.00050 -0.00050 0.62574 D6 -2.87285 0.00003 0.00000 0.00050 0.00050 -2.87235 D7 1.38920 0.00001 0.00000 -0.00014 -0.00014 1.38906 D8 1.74513 0.00001 0.00000 -0.00021 -0.00021 1.74492 D9 -0.76259 -0.00001 0.00000 -0.00040 -0.00040 -0.76299 D10 2.02151 0.00002 0.00000 0.00060 0.00060 2.02211 D11 0.00037 0.00000 0.00000 -0.00003 -0.00003 0.00034 D12 0.35630 0.00000 0.00000 -0.00010 -0.00010 0.35619 D13 -1.17271 -0.00002 0.00000 -0.00063 -0.00063 -1.17334 D14 1.61139 0.00001 0.00000 0.00037 0.00037 1.61176 D15 -0.40975 -0.00001 0.00000 -0.00027 -0.00027 -0.41001 D16 -0.05382 0.00000 0.00000 -0.00034 -0.00034 -0.05416 D17 0.39407 0.00000 0.00000 0.00019 0.00019 0.39425 D18 0.85297 0.00001 0.00000 0.00020 0.00020 0.85316 D19 -0.00072 0.00000 0.00000 0.00007 0.00007 -0.00065 D20 2.14226 0.00001 0.00000 0.00041 0.00041 2.14266 D21 2.54892 0.00001 0.00000 0.00027 0.00027 2.54919 D22 3.00782 0.00001 0.00000 0.00028 0.00028 3.00809 D23 2.15413 0.00000 0.00000 0.00015 0.00015 2.15428 D24 -1.98608 0.00001 0.00000 0.00049 0.00049 -1.98559 D25 3.10082 0.00000 0.00000 -0.00018 -0.00018 3.10064 D26 -2.72347 0.00000 0.00000 -0.00017 -0.00017 -2.72364 D27 2.70604 -0.00001 0.00000 -0.00030 -0.00030 2.70574 D28 -1.43418 0.00001 0.00000 0.00004 0.00004 -1.43414 D29 2.07225 0.00000 0.00000 -0.00012 -0.00012 2.07213 D30 2.53115 0.00000 0.00000 -0.00011 -0.00011 2.53104 D31 1.67747 -0.00001 0.00000 -0.00024 -0.00024 1.67723 D32 -2.46274 0.00001 0.00000 0.00010 0.00010 -2.46264 D33 3.10337 -0.00001 0.00000 -0.00038 -0.00038 3.10299 D34 -0.62488 0.00000 0.00000 0.00022 0.00022 -0.62466 D35 0.76271 0.00001 0.00000 0.00040 0.00040 0.76312 D36 1.17493 0.00002 0.00000 0.00048 0.00048 1.17541 D37 0.31926 -0.00004 0.00000 -0.00139 -0.00139 0.31787 D38 2.87420 -0.00003 0.00000 -0.00079 -0.00079 2.87341 D39 -2.02140 -0.00002 0.00000 -0.00060 -0.00060 -2.02200 D40 -1.60917 -0.00002 0.00000 -0.00053 -0.00053 -1.60970 D41 2.34119 -0.00002 0.00000 -0.00084 -0.00084 2.34035 D42 -1.38705 -0.00001 0.00000 -0.00024 -0.00024 -1.38729 D43 0.00053 0.00000 0.00000 -0.00005 -0.00005 0.00048 D44 0.41276 0.00000 0.00000 0.00002 0.00002 0.41278 D45 1.98577 -0.00002 0.00000 -0.00081 -0.00081 1.98496 D46 -1.74248 -0.00001 0.00000 -0.00021 -0.00021 -1.74269 D47 -0.35489 0.00000 0.00000 -0.00002 -0.00002 -0.35491 D48 0.05734 0.00000 0.00000 0.00005 0.00005 0.05739 D49 2.70596 -0.00001 0.00000 -0.00031 -0.00031 2.70565 D50 1.67739 -0.00001 0.00000 -0.00025 -0.00025 1.67714 D51 -0.00103 0.00000 0.00000 0.00010 0.00010 -0.00093 D52 2.15416 0.00000 0.00000 0.00012 0.00012 2.15428 D53 -1.43450 0.00000 0.00000 0.00004 0.00004 -1.43446 D54 -2.46307 0.00001 0.00000 0.00010 0.00010 -2.46297 D55 2.14169 0.00001 0.00000 0.00046 0.00046 2.14215 D56 -1.98630 0.00001 0.00000 0.00047 0.00047 -1.98583 D57 3.10088 0.00000 0.00000 -0.00021 -0.00021 3.10067 D58 2.07230 0.00000 0.00000 -0.00015 -0.00015 2.07215 D59 0.39388 0.00000 0.00000 0.00021 0.00021 0.39409 D60 2.54907 0.00001 0.00000 0.00022 0.00022 2.54929 D61 -2.72342 0.00000 0.00000 -0.00019 -0.00019 -2.72360 D62 2.53120 0.00000 0.00000 -0.00013 -0.00013 2.53107 D63 0.85278 0.00001 0.00000 0.00023 0.00023 0.85301 D64 3.00797 0.00001 0.00000 0.00024 0.00024 3.00821 D65 -2.70512 0.00000 0.00000 0.00020 0.00020 -2.70492 D66 -1.67676 0.00000 0.00000 0.00015 0.00015 -1.67661 D67 -0.00072 0.00000 0.00000 0.00007 0.00007 -0.00065 D68 -2.15656 0.00000 0.00000 0.00007 0.00007 -2.15649 D69 1.43544 -0.00001 0.00000 -0.00022 -0.00021 1.43523 D70 2.46380 -0.00001 0.00000 -0.00026 -0.00026 2.46354 D71 -2.14334 -0.00001 0.00000 -0.00035 -0.00035 -2.14368 D72 1.98400 -0.00001 0.00000 -0.00034 -0.00034 1.98366 D73 -3.09828 0.00000 0.00000 -0.00007 -0.00007 -3.09836 D74 -2.06992 0.00000 0.00000 -0.00012 -0.00012 -2.07004 D75 -0.39388 -0.00001 0.00000 -0.00020 -0.00020 -0.39408 D76 -2.54973 -0.00001 0.00000 -0.00020 -0.00020 -2.54993 D77 2.72619 0.00000 0.00000 -0.00011 -0.00011 2.72609 D78 -2.52863 0.00000 0.00000 -0.00015 -0.00015 -2.52879 D79 -0.85259 -0.00001 0.00000 -0.00024 -0.00024 -0.85282 D80 -3.00844 -0.00001 0.00000 -0.00023 -0.00023 -3.00867 D81 0.90414 -0.00002 0.00000 -0.00015 -0.00015 0.90399 D82 -0.39406 -0.00001 0.00000 -0.00018 -0.00018 -0.39425 D83 -0.85275 -0.00001 0.00000 -0.00023 -0.00023 -0.85297 D84 -0.00103 0.00000 0.00000 0.00010 0.00010 -0.00093 D85 -2.14401 -0.00001 0.00000 -0.00024 -0.00024 -2.14425 D86 -2.54972 -0.00001 0.00000 -0.00017 -0.00017 -2.54988 D87 -3.00840 -0.00001 0.00000 -0.00021 -0.00021 -3.00861 D88 -2.15668 0.00000 0.00000 0.00012 0.00012 -2.15656 D89 1.98352 -0.00001 0.00000 -0.00023 -0.00023 1.98329 D90 -3.09834 0.00000 0.00000 -0.00005 -0.00005 -3.09839 D91 2.72616 0.00000 0.00000 -0.00009 -0.00009 2.72607 D92 -2.70531 0.00000 0.00000 0.00024 0.00024 -2.70507 D93 1.43490 0.00000 0.00000 -0.00011 -0.00011 1.43479 D94 -2.06996 0.00000 0.00000 -0.00009 -0.00009 -2.07004 D95 -2.52864 0.00000 0.00000 -0.00013 -0.00013 -2.52877 D96 -1.67692 0.00000 0.00000 0.00020 0.00020 -1.67672 D97 2.46328 0.00000 0.00000 -0.00015 -0.00015 2.46313 D98 2.03001 0.00000 0.00000 0.00005 0.00005 2.03006 D99 0.90229 0.00000 0.00000 0.00002 0.00002 0.90230 D100 2.02799 0.00001 0.00000 0.00026 0.00026 2.02825 D101 0.00053 0.00000 0.00000 -0.00005 -0.00005 0.00048 D102 0.35646 0.00000 0.00000 -0.00013 -0.00013 0.35632 D103 -0.76214 -0.00001 0.00000 -0.00046 -0.00046 -0.76260 D104 2.02254 0.00002 0.00000 0.00048 0.00048 2.02302 D105 -0.40950 -0.00001 0.00000 -0.00031 -0.00031 -0.40981 D106 -0.05357 0.00000 0.00000 -0.00039 -0.00039 -0.05396 D107 -1.17217 -0.00002 0.00000 -0.00071 -0.00071 -1.17288 D108 1.61251 0.00001 0.00000 0.00023 0.00023 1.61273 D109 -2.33962 0.00001 0.00000 0.00059 0.00059 -2.33903 D110 -1.98369 0.00002 0.00000 0.00051 0.00051 -1.98318 D111 -3.10229 0.00000 0.00000 0.00019 0.00019 -3.10210 D112 -0.31762 0.00003 0.00000 0.00113 0.00113 -0.31649 D113 1.38887 0.00001 0.00000 -0.00004 -0.00004 1.38883 D114 1.74480 0.00001 0.00000 -0.00012 -0.00012 1.74467 D115 0.62620 0.00000 0.00000 -0.00045 -0.00045 0.62575 D116 -2.87231 0.00003 0.00000 0.00049 0.00049 -2.87182 D117 0.00037 0.00000 0.00000 -0.00003 -0.00003 0.00034 D118 0.41258 0.00000 0.00000 0.00002 0.00002 0.41261 D119 2.34139 -0.00002 0.00000 -0.00083 -0.00083 2.34057 D120 -1.38693 -0.00001 0.00000 -0.00020 -0.00020 -1.38713 D121 -0.35502 0.00000 0.00000 -0.00001 -0.00001 -0.35504 D122 0.05719 0.00000 0.00000 0.00004 0.00004 0.05723 D123 1.98600 -0.00002 0.00000 -0.00081 -0.00081 1.98520 D124 -1.74232 -0.00002 0.00000 -0.00018 -0.00018 -1.74250 D125 0.76227 0.00001 0.00000 0.00046 0.00046 0.76273 D126 1.17448 0.00002 0.00000 0.00052 0.00052 1.17500 D127 3.10329 -0.00001 0.00000 -0.00033 -0.00033 3.10296 D128 -0.62503 0.00000 0.00000 0.00029 0.00029 -0.62474 D129 -2.02244 -0.00002 0.00000 -0.00048 -0.00048 -2.02291 D130 -1.61022 -0.00001 0.00000 -0.00042 -0.00042 -1.61064 D131 0.31859 -0.00004 0.00000 -0.00127 -0.00127 0.31732 D132 2.87345 -0.00003 0.00000 -0.00064 -0.00064 2.87281 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001183 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-4.996164D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,4) 1.076 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0196 -DE/DX = 0.0 ! ! R5 R(1,10) 2.677 -DE/DX = 0.0 ! ! R6 R(1,12) 2.457 -DE/DX = 0.0 ! ! R7 R(1,16) 2.3907 -DE/DX = 0.0 ! ! R8 R(2,3) 1.3893 -DE/DX = 0.0 ! ! R9 R(2,5) 1.0759 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6768 -DE/DX = 0.0 ! ! R11 R(2,11) 2.6763 -DE/DX = 0.0 ! ! R12 R(2,15) 2.7755 -DE/DX = 0.0 ! ! R13 R(2,16) 2.777 -DE/DX = 0.0 ! ! R14 R(3,6) 1.076 -DE/DX = 0.0 ! ! R15 R(3,7) 1.0742 -DE/DX = 0.0 ! ! R16 R(3,10) 2.6765 -DE/DX = 0.0 ! ! R17 R(3,11) 2.0198 -DE/DX = 0.0 ! ! R18 R(3,14) 2.4575 -DE/DX = 0.0 ! ! R19 R(3,15) 2.3911 -DE/DX = 0.0 ! ! R20 R(4,9) 2.4567 -DE/DX = 0.0 ! ! R21 R(6,11) 2.4574 -DE/DX = 0.0 ! ! R22 R(7,10) 2.776 -DE/DX = 0.0 ! ! R23 R(7,11) 2.3914 -DE/DX = 0.0 ! ! R24 R(8,9) 2.3912 -DE/DX = 0.0 ! ! R25 R(8,10) 2.7777 -DE/DX = 0.0 ! ! R26 R(9,10) 1.3894 -DE/DX = 0.0 ! ! R27 R(9,12) 1.076 -DE/DX = 0.0 ! ! R28 R(9,16) 1.0742 -DE/DX = 0.0 ! ! R29 R(10,11) 1.3893 -DE/DX = 0.0 ! ! R30 R(10,13) 1.0759 -DE/DX = 0.0 ! ! R31 R(11,14) 1.076 -DE/DX = 0.0 ! ! R32 R(11,15) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.9789 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.8865 -DE/DX = 0.0 ! ! A3 A(2,1,10) 83.7722 -DE/DX = 0.0 ! ! A4 A(2,1,12) 127.3588 -DE/DX = 0.0 ! ! A5 A(4,1,8) 113.8179 -DE/DX = 0.0 ! ! A6 A(4,1,10) 131.0787 -DE/DX = 0.0 ! ! A7 A(4,1,12) 87.134 -DE/DX = 0.0 ! ! A8 A(4,1,16) 85.5007 -DE/DX = 0.0 ! ! A9 A(8,1,12) 82.1996 -DE/DX = 0.0 ! ! A10 A(8,1,16) 122.655 -DE/DX = 0.0 ! ! A11 A(10,1,12) 48.791 -DE/DX = 0.0 ! ! A12 A(10,1,16) 49.2482 -DE/DX = 0.0 ! ! A13 A(12,1,16) 43.601 -DE/DX = 0.0 ! ! A14 A(1,2,3) 120.5113 -DE/DX = 0.0 ! ! A15 A(1,2,5) 118.1609 -DE/DX = 0.0 ! ! A16 A(1,2,11) 96.229 -DE/DX = 0.0 ! ! A17 A(1,2,15) 106.935 -DE/DX = 0.0 ! ! A18 A(3,2,5) 118.1585 -DE/DX = 0.0 ! ! A19 A(3,2,9) 96.2108 -DE/DX = 0.0 ! ! A20 A(3,2,16) 106.9479 -DE/DX = 0.0 ! ! A21 A(5,2,9) 109.334 -DE/DX = 0.0 ! ! A22 A(5,2,11) 109.2855 -DE/DX = 0.0 ! ! A23 A(5,2,15) 86.6773 -DE/DX = 0.0 ! ! A24 A(5,2,16) 86.7342 -DE/DX = 0.0 ! ! A25 A(9,2,11) 53.5763 -DE/DX = 0.0 ! ! A26 A(9,2,15) 59.4774 -DE/DX = 0.0 ! ! A27 A(11,2,16) 59.4732 -DE/DX = 0.0 ! ! A28 A(15,2,16) 54.8424 -DE/DX = 0.0 ! ! A29 A(2,3,6) 118.9849 -DE/DX = 0.0 ! ! A30 A(2,3,7) 118.8752 -DE/DX = 0.0 ! ! A31 A(2,3,10) 83.7895 -DE/DX = 0.0 ! ! A32 A(2,3,14) 127.32 -DE/DX = 0.0 ! ! A33 A(6,3,7) 113.823 -DE/DX = 0.0 ! ! A34 A(6,3,10) 131.125 -DE/DX = 0.0 ! ! A35 A(6,3,14) 87.119 -DE/DX = 0.0 ! ! A36 A(6,3,15) 85.5907 -DE/DX = 0.0 ! ! A37 A(7,3,14) 82.2602 -DE/DX = 0.0 ! ! A38 A(7,3,15) 122.6641 -DE/DX = 0.0 ! ! A39 A(10,3,14) 48.7929 -DE/DX = 0.0 ! ! A40 A(10,3,15) 49.2483 -DE/DX = 0.0 ! ! A41 A(14,3,15) 43.5944 -DE/DX = 0.0 ! ! A42 A(2,9,4) 48.7964 -DE/DX = 0.0 ! ! A43 A(2,9,8) 49.2469 -DE/DX = 0.0 ! ! A44 A(2,9,10) 83.7796 -DE/DX = 0.0 ! ! A45 A(2,9,12) 131.1086 -DE/DX = 0.0 ! ! A46 A(4,9,8) 43.6027 -DE/DX = 0.0 ! ! A47 A(4,9,10) 127.3756 -DE/DX = 0.0 ! ! A48 A(4,9,12) 87.1547 -DE/DX = 0.0 ! ! A49 A(4,9,16) 82.168 -DE/DX = 0.0 ! ! A50 A(8,9,12) 85.5315 -DE/DX = 0.0 ! ! A51 A(8,9,16) 122.6212 -DE/DX = 0.0 ! ! A52 A(10,9,12) 118.9782 -DE/DX = 0.0 ! ! A53 A(10,9,16) 118.887 -DE/DX = 0.0 ! ! A54 A(12,9,16) 113.8123 -DE/DX = 0.0 ! ! A55 A(1,10,3) 53.5714 -DE/DX = 0.0 ! ! A56 A(1,10,7) 59.4655 -DE/DX = 0.0 ! ! A57 A(1,10,11) 96.201 -DE/DX = 0.0 ! ! A58 A(1,10,13) 109.3806 -DE/DX = 0.0 ! ! A59 A(3,10,8) 59.4616 -DE/DX = 0.0 ! ! A60 A(3,10,9) 96.22 -DE/DX = 0.0 ! ! A61 A(3,10,13) 109.329 -DE/DX = 0.0 ! ! A62 A(7,10,8) 54.8263 -DE/DX = 0.0 ! ! A63 A(7,10,9) 106.9165 -DE/DX = 0.0 ! ! A64 A(7,10,13) 86.7253 -DE/DX = 0.0 ! ! A65 A(8,10,11) 106.9288 -DE/DX = 0.0 ! ! A66 A(8,10,13) 86.7863 -DE/DX = 0.0 ! ! A67 A(9,10,11) 120.5111 -DE/DX = 0.0 ! ! A68 A(9,10,13) 118.1693 -DE/DX = 0.0 ! ! A69 A(11,10,13) 118.1608 -DE/DX = 0.0 ! ! A70 A(2,11,6) 48.797 -DE/DX = 0.0 ! ! A71 A(2,11,7) 49.2473 -DE/DX = 0.0 ! ! A72 A(2,11,10) 83.7979 -DE/DX = 0.0 ! ! A73 A(2,11,14) 131.1384 -DE/DX = 0.0 ! ! A74 A(6,11,7) 43.5944 -DE/DX = 0.0 ! ! A75 A(6,11,10) 127.3339 -DE/DX = 0.0 ! ! A76 A(6,11,14) 87.1265 -DE/DX = 0.0 ! ! A77 A(6,11,15) 82.2385 -DE/DX = 0.0 ! ! A78 A(7,11,14) 85.6048 -DE/DX = 0.0 ! ! A79 A(7,11,15) 122.6405 -DE/DX = 0.0 ! ! A80 A(10,11,14) 118.9828 -DE/DX = 0.0 ! ! A81 A(10,11,15) 118.88 -DE/DX = 0.0 ! ! A82 A(14,11,15) 113.8186 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -177.7332 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) -18.2162 -DE/DX = 0.0 ! ! D3 D(4,1,2,11) -134.0188 -DE/DX = 0.0 ! ! D4 D(4,1,2,15) -113.6259 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 35.881 -DE/DX = 0.0 ! ! D6 D(8,1,2,5) -164.602 -DE/DX = 0.0 ! ! D7 D(8,1,2,11) 79.5954 -DE/DX = 0.0 ! ! D8 D(8,1,2,15) 99.9883 -DE/DX = 0.0 ! ! D9 D(10,1,2,3) -43.6931 -DE/DX = 0.0 ! ! D10 D(10,1,2,5) 115.8239 -DE/DX = 0.0 ! ! D11 D(10,1,2,11) 0.0213 -DE/DX = 0.0 ! ! D12 D(10,1,2,15) 20.4142 -DE/DX = 0.0 ! ! D13 D(12,1,2,3) -67.1912 -DE/DX = 0.0 ! ! D14 D(12,1,2,5) 92.3259 -DE/DX = 0.0 ! ! D15 D(12,1,2,11) -23.4768 -DE/DX = 0.0 ! ! D16 D(12,1,2,15) -3.0839 -DE/DX = 0.0 ! ! D17 D(2,1,10,3) 22.5784 -DE/DX = 0.0 ! ! D18 D(2,1,10,7) 48.8713 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -0.041 -DE/DX = 0.0 ! ! D20 D(2,1,10,13) 122.7422 -DE/DX = 0.0 ! ! D21 D(4,1,10,3) 146.0422 -DE/DX = 0.0 ! ! D22 D(4,1,10,7) 172.3351 -DE/DX = 0.0 ! ! D23 D(4,1,10,11) 123.4228 -DE/DX = 0.0 ! ! D24 D(4,1,10,13) -113.7939 -DE/DX = 0.0 ! ! D25 D(12,1,10,3) 177.6639 -DE/DX = 0.0 ! ! D26 D(12,1,10,7) -156.0431 -DE/DX = 0.0 ! ! D27 D(12,1,10,11) 155.0446 -DE/DX = 0.0 ! ! D28 D(12,1,10,13) -82.1722 -DE/DX = 0.0 ! ! D29 D(16,1,10,3) 118.7314 -DE/DX = 0.0 ! ! D30 D(16,1,10,7) 145.0244 -DE/DX = 0.0 ! ! D31 D(16,1,10,11) 96.1121 -DE/DX = 0.0 ! ! D32 D(16,1,10,13) -141.1047 -DE/DX = 0.0 ! ! D33 D(1,2,3,6) 177.8099 -DE/DX = 0.0 ! ! D34 D(1,2,3,7) -35.8029 -DE/DX = 0.0 ! ! D35 D(1,2,3,10) 43.7001 -DE/DX = 0.0 ! ! D36 D(1,2,3,14) 67.3187 -DE/DX = 0.0 ! ! D37 D(5,2,3,6) 18.2924 -DE/DX = 0.0 ! ! D38 D(5,2,3,7) 164.6796 -DE/DX = 0.0 ! ! D39 D(5,2,3,10) -115.8174 -DE/DX = 0.0 ! ! D40 D(5,2,3,14) -92.1988 -DE/DX = 0.0 ! ! D41 D(9,2,3,6) 134.1404 -DE/DX = 0.0 ! ! D42 D(9,2,3,7) -79.4724 -DE/DX = 0.0 ! ! D43 D(9,2,3,10) 0.0306 -DE/DX = 0.0 ! ! D44 D(9,2,3,14) 23.6493 -DE/DX = 0.0 ! ! D45 D(16,2,3,6) 113.7762 -DE/DX = 0.0 ! ! D46 D(16,2,3,7) -99.8366 -DE/DX = 0.0 ! ! D47 D(16,2,3,10) -20.3336 -DE/DX = 0.0 ! ! D48 D(16,2,3,14) 3.2851 -DE/DX = 0.0 ! ! D49 D(3,2,9,4) 155.0402 -DE/DX = 0.0 ! ! D50 D(3,2,9,8) 96.1074 -DE/DX = 0.0 ! ! D51 D(3,2,9,10) -0.059 -DE/DX = 0.0 ! ! D52 D(3,2,9,12) 123.4243 -DE/DX = 0.0 ! ! D53 D(5,2,9,4) -82.1909 -DE/DX = 0.0 ! ! D54 D(5,2,9,8) -141.1237 -DE/DX = 0.0 ! ! D55 D(5,2,9,10) 122.7099 -DE/DX = 0.0 ! ! D56 D(5,2,9,12) -113.8067 -DE/DX = 0.0 ! ! D57 D(11,2,9,4) 177.6671 -DE/DX = 0.0 ! ! D58 D(11,2,9,8) 118.7343 -DE/DX = 0.0 ! ! D59 D(11,2,9,10) 22.5679 -DE/DX = 0.0 ! ! D60 D(11,2,9,12) 146.0512 -DE/DX = 0.0 ! ! D61 D(15,2,9,4) -156.0403 -DE/DX = 0.0 ! ! D62 D(15,2,9,8) 145.0269 -DE/DX = 0.0 ! ! D63 D(15,2,9,10) 48.8605 -DE/DX = 0.0 ! ! D64 D(15,2,9,12) 172.3439 -DE/DX = 0.0 ! ! D65 D(1,2,11,6) -154.992 -DE/DX = 0.0 ! ! D66 D(1,2,11,7) -96.0713 -DE/DX = 0.0 ! ! D67 D(1,2,11,10) -0.041 -DE/DX = 0.0 ! ! D68 D(1,2,11,14) -123.5621 -DE/DX = 0.0 ! ! D69 D(5,2,11,6) 82.2448 -DE/DX = 0.0 ! ! D70 D(5,2,11,7) 141.1654 -DE/DX = 0.0 ! ! D71 D(5,2,11,10) -122.8042 -DE/DX = 0.0 ! ! D72 D(5,2,11,14) 113.6747 -DE/DX = 0.0 ! ! D73 D(9,2,11,6) -177.5186 -DE/DX = 0.0 ! ! D74 D(9,2,11,7) -118.5979 -DE/DX = 0.0 ! ! D75 D(9,2,11,10) -22.5676 -DE/DX = 0.0 ! ! D76 D(9,2,11,14) -146.0887 -DE/DX = 0.0 ! ! D77 D(16,2,11,6) 156.1993 -DE/DX = 0.0 ! ! D78 D(16,2,11,7) -144.88 -DE/DX = 0.0 ! ! D79 D(16,2,11,10) -48.8497 -DE/DX = 0.0 ! ! D80 D(16,2,11,14) -172.3707 -DE/DX = 0.0 ! ! D81 D(9,2,16,1) 51.8036 -DE/DX = 0.0 ! ! D82 D(2,3,10,1) -22.5781 -DE/DX = 0.0 ! ! D83 D(2,3,10,8) -48.8588 -DE/DX = 0.0 ! ! D84 D(2,3,10,9) -0.059 -DE/DX = 0.0 ! ! D85 D(2,3,10,13) -122.8426 -DE/DX = 0.0 ! ! D86 D(6,3,10,1) -146.0879 -DE/DX = 0.0 ! ! D87 D(6,3,10,8) -172.3686 -DE/DX = 0.0 ! ! D88 D(6,3,10,9) -123.5688 -DE/DX = 0.0 ! ! D89 D(6,3,10,13) 113.6475 -DE/DX = 0.0 ! ! D90 D(14,3,10,1) -177.5218 -DE/DX = 0.0 ! ! D91 D(14,3,10,8) 156.1975 -DE/DX = 0.0 ! ! D92 D(14,3,10,9) -155.0027 -DE/DX = 0.0 ! ! D93 D(14,3,10,13) 82.2136 -DE/DX = 0.0 ! ! D94 D(15,3,10,1) -118.5997 -DE/DX = 0.0 ! ! D95 D(15,3,10,8) -144.8803 -DE/DX = 0.0 ! ! D96 D(15,3,10,9) -96.0806 -DE/DX = 0.0 ! ! D97 D(15,3,10,13) 141.1358 -DE/DX = 0.0 ! ! D98 D(11,3,15,2) 116.3107 -DE/DX = 0.0 ! ! D99 D(3,7,10,11) 51.6972 -DE/DX = 0.0 ! ! D100 D(1,8,9,10) 116.1953 -DE/DX = 0.0 ! ! D101 D(2,9,10,3) 0.0306 -DE/DX = 0.0 ! ! D102 D(2,9,10,7) 20.4235 -DE/DX = 0.0 ! ! D103 D(2,9,10,11) -43.6675 -DE/DX = 0.0 ! ! D104 D(2,9,10,13) 115.8827 -DE/DX = 0.0 ! ! D105 D(4,9,10,3) -23.4623 -DE/DX = 0.0 ! ! D106 D(4,9,10,7) -3.0695 -DE/DX = 0.0 ! ! D107 D(4,9,10,11) -67.1604 -DE/DX = 0.0 ! ! D108 D(4,9,10,13) 92.3898 -DE/DX = 0.0 ! ! D109 D(12,9,10,3) -134.0501 -DE/DX = 0.0 ! ! D110 D(12,9,10,7) -113.6573 -DE/DX = 0.0 ! ! D111 D(12,9,10,11) -177.7482 -DE/DX = 0.0 ! ! D112 D(12,9,10,13) -18.198 -DE/DX = 0.0 ! ! D113 D(16,9,10,3) 79.5766 -DE/DX = 0.0 ! ! D114 D(16,9,10,7) 99.9695 -DE/DX = 0.0 ! ! D115 D(16,9,10,11) 35.8785 -DE/DX = 0.0 ! ! D116 D(16,9,10,13) -164.5713 -DE/DX = 0.0 ! ! D117 D(1,10,11,2) 0.0213 -DE/DX = 0.0 ! ! D118 D(1,10,11,6) 23.6393 -DE/DX = 0.0 ! ! D119 D(1,10,11,14) 134.152 -DE/DX = 0.0 ! ! D120 D(1,10,11,15) -79.4654 -DE/DX = 0.0 ! ! D121 D(8,10,11,2) -20.3412 -DE/DX = 0.0 ! ! D122 D(8,10,11,6) 3.2768 -DE/DX = 0.0 ! ! D123 D(8,10,11,14) 113.7895 -DE/DX = 0.0 ! ! D124 D(8,10,11,15) -99.8279 -DE/DX = 0.0 ! ! D125 D(9,10,11,2) 43.6748 -DE/DX = 0.0 ! ! D126 D(9,10,11,6) 67.2929 -DE/DX = 0.0 ! ! D127 D(9,10,11,14) 177.8055 -DE/DX = 0.0 ! ! D128 D(9,10,11,15) -35.8118 -DE/DX = 0.0 ! ! D129 D(13,10,11,2) -115.877 -DE/DX = 0.0 ! ! D130 D(13,10,11,6) -92.259 -DE/DX = 0.0 ! ! D131 D(13,10,11,14) 18.2537 -DE/DX = 0.0 ! ! D132 D(13,10,11,15) 164.6363 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981970 1.206608 0.234165 2 6 0 1.405952 0.000164 -0.308985 3 6 0 0.982539 -1.205957 0.235249 4 1 0 1.295382 2.125739 -0.229268 5 1 0 1.773216 -0.000233 -1.320236 6 1 0 1.297334 -2.125431 -0.226525 7 1 0 0.851245 -1.277397 1.298993 8 1 0 0.851803 1.279529 1.297953 9 6 0 -0.982618 1.206048 -0.234096 10 6 0 -1.406114 -0.000682 0.308834 11 6 0 -0.981731 -1.206539 -0.235263 12 1 0 -1.296993 2.124972 0.229096 13 1 0 -1.774351 -0.001393 1.319722 14 1 0 -1.296136 -2.126200 0.226410 15 1 0 -0.850042 -1.277990 -1.298958 16 1 0 -0.851987 1.279079 -1.297831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389346 0.000000 3 C 2.412566 1.389316 0.000000 4 H 1.076010 2.129941 3.378438 0.000000 5 H 2.121014 1.075877 2.120961 2.436861 0.000000 6 H 3.378487 2.129964 1.075993 4.251171 2.437034 7 H 2.705777 2.127312 1.074194 3.756883 3.056394 8 H 1.074200 2.127465 2.706302 1.801454 3.056421 9 C 2.019622 2.676757 3.146409 2.456652 3.198349 10 C 2.676952 2.879134 2.676521 3.479842 3.572396 11 C 3.146389 2.676302 2.019836 4.036007 3.197198 12 H 2.457049 3.479979 4.036260 2.632586 4.042662 13 H 3.199220 3.573096 3.198046 4.043183 4.422060 14 H 4.037008 3.479849 2.457495 5.000259 4.041382 15 H 3.446732 2.775470 2.391094 4.163226 2.917979 16 H 2.390745 2.777000 3.448366 2.543591 2.920417 6 7 8 9 10 6 H 0.000000 7 H 1.801489 0.000000 8 H 3.757163 2.556926 0.000000 9 C 4.036952 3.446870 2.391165 0.000000 10 C 3.479913 2.775984 2.777676 1.389359 0.000000 11 C 2.457351 2.391393 3.448641 2.412587 1.389329 12 H 5.000405 4.163619 2.544515 1.076012 2.129947 13 H 4.041988 2.919310 2.921972 2.121110 1.075870 14 H 2.632724 2.546005 4.166633 3.378496 2.129956 15 H 2.545485 3.105435 4.022577 2.705910 2.127375 16 H 4.166290 4.022446 3.104995 1.074211 2.127491 11 12 13 14 15 11 C 0.000000 12 H 3.378460 0.000000 13 H 2.120991 2.436959 0.000000 14 H 1.075996 4.251173 2.436970 0.000000 15 H 1.074194 3.756976 3.056392 1.801446 0.000000 16 H 2.706323 1.801408 3.056461 3.757194 2.557071 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976661 -1.206485 -0.256208 2 6 0 1.412555 0.000030 0.277270 3 6 0 0.976820 1.206080 -0.257310 4 1 0 1.300560 -2.125563 0.200064 5 1 0 1.802462 0.000492 1.280008 6 1 0 1.301771 2.125607 0.197267 7 1 0 0.821632 1.277493 -1.317833 8 1 0 0.822621 -1.279433 -1.316800 9 6 0 -0.976902 -1.206235 0.256105 10 6 0 -1.412691 0.000424 -0.277169 11 6 0 -0.976374 1.206352 0.257246 12 1 0 -1.301466 -2.125213 -0.199899 13 1 0 -1.803563 0.001070 -1.279523 14 1 0 -1.301226 2.125960 -0.197244 15 1 0 -0.820815 1.277830 1.317711 16 1 0 -0.822377 -1.279240 1.316635 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904166 4.0351270 2.4718994 ********************************************************************** 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 -- -11.17064 -11.17002 -11.16993 -11.16973 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10060 -1.03223 -0.95533 -0.87204 Alpha occ. eigenvalues -- -0.76465 -0.74768 -0.65467 -0.63081 -0.60691 Alpha occ. eigenvalues -- -0.57224 -0.52888 -0.50786 -0.50744 -0.50296 Alpha occ. eigenvalues -- -0.47914 -0.33728 -0.28106 Alpha virt. eigenvalues -- 0.14395 0.20694 0.28006 0.28798 0.30964 Alpha virt. eigenvalues -- 0.32788 0.33100 0.34117 0.37748 0.38021 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41872 0.53000 0.53985 Alpha virt. eigenvalues -- 0.57297 0.57359 0.87989 0.88836 0.89386 Alpha virt. eigenvalues -- 0.93595 0.97949 0.98265 1.06937 1.07133 Alpha virt. eigenvalues -- 1.07499 1.09162 1.12102 1.14725 1.20021 Alpha virt. eigenvalues -- 1.26133 1.28948 1.29563 1.31543 1.33171 Alpha virt. eigenvalues -- 1.34299 1.38366 1.40645 1.41955 1.43381 Alpha virt. eigenvalues -- 1.45948 1.48834 1.61255 1.62715 1.67707 Alpha virt. eigenvalues -- 1.77695 1.95891 2.00084 2.28260 2.30803 Alpha virt. eigenvalues -- 2.75386 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373562 0.438419 -0.112779 0.387650 -0.042469 0.003387 2 C 0.438419 5.303568 0.438453 -0.044511 0.407698 -0.044495 3 C -0.112779 0.438453 5.373563 0.003389 -0.042482 0.387660 4 H 0.387650 -0.044511 0.003389 0.471793 -0.002386 -0.000062 5 H -0.042469 0.407698 -0.042482 -0.002386 0.469033 -0.002383 6 H 0.003387 -0.044495 0.387660 -0.000062 -0.002383 0.471702 7 H 0.000549 -0.049693 0.397032 -0.000042 0.002279 -0.024064 8 H 0.397032 -0.049660 0.000543 -0.024076 0.002277 -0.000042 9 C 0.093269 -0.055858 -0.018434 -0.010570 0.000225 0.000187 10 C -0.055819 -0.052694 -0.055868 0.001085 0.000012 0.001082 11 C -0.018437 -0.055911 0.093236 0.000187 0.000214 -0.010547 12 H -0.010547 0.001085 0.000187 -0.000291 -0.000017 0.000000 13 H 0.000224 0.000011 0.000214 -0.000017 0.000004 -0.000017 14 H 0.000187 0.001083 -0.010532 0.000000 -0.000017 -0.000290 15 H 0.000463 -0.006406 -0.021086 -0.000011 0.000406 -0.000566 16 H -0.021100 -0.006387 0.000461 -0.000572 0.000402 -0.000011 7 8 9 10 11 12 1 C 0.000549 0.397032 0.093269 -0.055819 -0.018437 -0.010547 2 C -0.049693 -0.049660 -0.055858 -0.052694 -0.055911 0.001085 3 C 0.397032 0.000543 -0.018434 -0.055868 0.093236 0.000187 4 H -0.000042 -0.024076 -0.010570 0.001085 0.000187 -0.000291 5 H 0.002279 0.002277 0.000225 0.000012 0.000214 -0.000017 6 H -0.024064 -0.000042 0.000187 0.001082 -0.010547 0.000000 7 H 0.474397 0.001854 0.000463 -0.006388 -0.021056 -0.000011 8 H 0.001854 0.474367 -0.021060 -0.006370 0.000461 -0.000570 9 C 0.000463 -0.021060 5.373540 0.438405 -0.112763 0.387650 10 C -0.006388 -0.006370 0.438405 5.303501 0.438455 -0.044507 11 C -0.021056 0.000461 -0.112763 0.438455 5.373561 0.003388 12 H -0.000011 -0.000570 0.387650 -0.044507 0.003388 0.471797 13 H 0.000404 0.000400 -0.042447 0.407700 -0.042470 -0.002386 14 H -0.000565 -0.000011 0.003386 -0.044497 0.387658 -0.000062 15 H 0.000966 -0.000005 0.000552 -0.049688 0.397046 -0.000042 16 H -0.000005 0.000965 0.397046 -0.049664 0.000547 -0.024084 13 14 15 16 1 C 0.000224 0.000187 0.000463 -0.021100 2 C 0.000011 0.001083 -0.006406 -0.006387 3 C 0.000214 -0.010532 -0.021086 0.000461 4 H -0.000017 0.000000 -0.000011 -0.000572 5 H 0.000004 -0.000017 0.000406 0.000402 6 H -0.000017 -0.000290 -0.000566 -0.000011 7 H 0.000404 -0.000565 0.000966 -0.000005 8 H 0.000400 -0.000011 -0.000005 0.000965 9 C -0.042447 0.003386 0.000552 0.397046 10 C 0.407700 -0.044497 -0.049688 -0.049664 11 C -0.042470 0.387658 0.397046 0.000547 12 H -0.002386 -0.000062 -0.000042 -0.024084 13 H 0.468971 -0.002383 0.002278 0.002276 14 H -0.002383 0.471718 -0.024072 -0.000042 15 H 0.002278 -0.024072 0.474425 0.001853 16 H 0.002276 -0.000042 0.001853 0.474413 Mulliken atomic charges: 1 1 C -0.433590 2 C -0.224703 3 C -0.433559 4 H 0.218436 5 H 0.207204 6 H 0.218460 7 H 0.223881 8 H 0.223894 9 C -0.433592 10 C -0.224744 11 C -0.433568 12 H 0.218411 13 H 0.207238 14 H 0.218440 15 H 0.223888 16 H 0.223903 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008740 2 C -0.017498 3 C 0.008783 9 C 0.008722 10 C -0.017505 11 C 0.008759 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0005 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3853 YY= -35.6414 ZZ= -36.8784 XY= 0.0016 XZ= 2.0285 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4169 YY= 3.3270 ZZ= 2.0899 XY= 0.0016 XZ= 2.0285 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0101 YYY= 0.0054 ZZZ= 0.0003 XYY= -0.0001 XXY= 0.0089 XXZ= -0.0065 XZZ= 0.0023 YZZ= -0.0052 YYZ= 0.0011 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5975 YYYY= -308.2867 ZZZZ= -86.4793 XXXY= 0.0115 XXXZ= 13.2134 YYYX= 0.0056 YYYZ= -0.0027 ZZZX= 2.6664 ZZZY= -0.0003 XXYY= -111.4494 XXZZ= -73.4730 YYZZ= -68.8275 XXYZ= -0.0007 YYXZ= 4.0350 ZZXY= -0.0007 N-N= 2.317712395127D+02 E-N=-1.001882772231D+03 KE= 2.312273207055D+02 1|1|UNPC-CHWS-281|FTS|RHF|3-21G|C6H10|AM4010|27-Nov-2012|0||# opt=(ts, modredundant) freq hf/3-21g||Chair_ts_opt_d||0,1|C,0.9819698818,1.2066 082943,0.2341651274|C,1.4059518281,0.0001635905,-0.3089854488|C,0.9825 386017,-1.2059574506,0.2352488889|H,1.2953823237,2.1257385725,-0.22926 81921|H,1.7732164132,-0.0002333167,-1.3202363809|H,1.2973341087,-2.125 4306945,-0.2265245391|H,0.8512448768,-1.2773969415,1.2989931809|H,0.85 1802624,1.2795286045,1.2979526194|C,-0.9826175911,1.2060475159,-0.2340 964034|C,-1.4061139974,-0.0006821735,0.3088336291|C,-0.9817306643,-1.2 065393041,-0.2352629779|H,-1.2969933563,2.1249722962,0.2290955892|H,-1 .7743510666,-0.0013933969,1.319722458|H,-1.2961355481,-2.1261999312,0. 2264103315|H,-0.8500422206,-1.2779903416,-1.2989576294|H,-0.8519869536 ,1.2790794267,-1.2978314829||Version=EM64W-G09RevC.01|State=1-A|HF=-23 1.6193213|RMSD=7.690e-009|RMSF=7.611e-005|Dipole=-0.0001162,-0.0001985 ,0.0000141|Quadrupole=-4.0923275,2.4735251,1.6188024,-0.0022406,-1.381 1386,-0.0005693|PG=C01 [X(C6H10)]||@ MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 12:45:41 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: H:\Labs\3rdyearlab\Chair_ts_opt_d.chk -------------- Chair_ts_opt_d -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9819698818,1.2066082943,0.2341651274 C,0,1.4059518281,0.0001635905,-0.3089854488 C,0,0.9825386017,-1.2059574506,0.2352488889 H,0,1.2953823237,2.1257385725,-0.2292681921 H,0,1.7732164132,-0.0002333167,-1.3202363809 H,0,1.2973341087,-2.1254306945,-0.2265245391 H,0,0.8512448768,-1.2773969415,1.2989931809 H,0,0.851802624,1.2795286045,1.2979526194 C,0,-0.9826175911,1.2060475159,-0.2340964034 C,0,-1.4061139974,-0.0006821735,0.3088336291 C,0,-0.9817306643,-1.2065393041,-0.2352629779 H,0,-1.2969933563,2.1249722962,0.2290955892 H,0,-1.7743510666,-0.0013933969,1.319722458 H,0,-1.2961355481,-2.1261999312,0.2264103315 H,0,-0.8500422206,-1.2779903416,-1.2989576294 H,0,-0.8519869536,1.2790794267,-1.2978314829 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0196 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.677 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.457 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.3907 calculate D2E/DX2 analytically ! ! R8 R(2,3) 1.3893 calculate D2E/DX2 analytically ! ! R9 R(2,5) 1.0759 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.6768 calculate D2E/DX2 analytically ! ! R11 R(2,11) 2.6763 calculate D2E/DX2 analytically ! ! R12 R(2,15) 2.7755 calculate D2E/DX2 analytically ! ! R13 R(2,16) 2.777 calculate D2E/DX2 analytically ! ! R14 R(3,6) 1.076 calculate D2E/DX2 analytically ! ! R15 R(3,7) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(3,10) 2.6765 calculate D2E/DX2 analytically ! ! R17 R(3,11) 2.0198 calculate D2E/DX2 analytically ! ! R18 R(3,14) 2.4575 calculate D2E/DX2 analytically ! ! R19 R(3,15) 2.3911 calculate D2E/DX2 analytically ! ! R20 R(4,9) 2.4567 calculate D2E/DX2 analytically ! ! R21 R(6,11) 2.4574 calculate D2E/DX2 analytically ! ! R22 R(7,10) 2.776 calculate D2E/DX2 analytically ! ! R23 R(7,11) 2.3914 calculate D2E/DX2 analytically ! ! R24 R(8,9) 2.3912 calculate D2E/DX2 analytically ! ! R25 R(8,10) 2.7777 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.3894 calculate D2E/DX2 analytically ! ! R27 R(9,12) 1.076 calculate D2E/DX2 analytically ! ! R28 R(9,16) 1.0742 calculate D2E/DX2 analytically ! ! R29 R(10,11) 1.3893 calculate D2E/DX2 analytically ! ! R30 R(10,13) 1.0759 calculate D2E/DX2 analytically ! ! R31 R(11,14) 1.076 calculate D2E/DX2 analytically ! ! R32 R(11,15) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.9789 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.8865 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 83.7722 calculate D2E/DX2 analytically ! ! A4 A(2,1,12) 127.3588 calculate D2E/DX2 analytically ! ! A5 A(4,1,8) 113.8179 calculate D2E/DX2 analytically ! ! A6 A(4,1,10) 131.0787 calculate D2E/DX2 analytically ! ! A7 A(4,1,12) 87.134 calculate D2E/DX2 analytically ! ! A8 A(4,1,16) 85.5007 calculate D2E/DX2 analytically ! ! A9 A(8,1,12) 82.1996 calculate D2E/DX2 analytically ! ! A10 A(8,1,16) 122.655 calculate D2E/DX2 analytically ! ! A11 A(10,1,12) 48.791 calculate D2E/DX2 analytically ! ! A12 A(10,1,16) 49.2482 calculate D2E/DX2 analytically ! ! A13 A(12,1,16) 43.601 calculate D2E/DX2 analytically ! ! A14 A(1,2,3) 120.5113 calculate D2E/DX2 analytically ! ! A15 A(1,2,5) 118.1609 calculate D2E/DX2 analytically ! ! A16 A(1,2,11) 96.229 calculate D2E/DX2 analytically ! ! A17 A(1,2,15) 106.935 calculate D2E/DX2 analytically ! ! A18 A(3,2,5) 118.1585 calculate D2E/DX2 analytically ! ! A19 A(3,2,9) 96.2108 calculate D2E/DX2 analytically ! ! A20 A(3,2,16) 106.9479 calculate D2E/DX2 analytically ! ! A21 A(5,2,9) 109.334 calculate D2E/DX2 analytically ! ! A22 A(5,2,11) 109.2855 calculate D2E/DX2 analytically ! ! A23 A(5,2,15) 86.6773 calculate D2E/DX2 analytically ! ! A24 A(5,2,16) 86.7342 calculate D2E/DX2 analytically ! ! A25 A(9,2,11) 53.5763 calculate D2E/DX2 analytically ! ! A26 A(9,2,15) 59.4774 calculate D2E/DX2 analytically ! ! A27 A(11,2,16) 59.4732 calculate D2E/DX2 analytically ! ! A28 A(15,2,16) 54.8424 calculate D2E/DX2 analytically ! ! A29 A(2,3,6) 118.9849 calculate D2E/DX2 analytically ! ! A30 A(2,3,7) 118.8752 calculate D2E/DX2 analytically ! ! A31 A(2,3,10) 83.7895 calculate D2E/DX2 analytically ! ! A32 A(2,3,14) 127.32 calculate D2E/DX2 analytically ! ! A33 A(6,3,7) 113.823 calculate D2E/DX2 analytically ! ! A34 A(6,3,10) 131.125 calculate D2E/DX2 analytically ! ! A35 A(6,3,14) 87.119 calculate D2E/DX2 analytically ! ! A36 A(6,3,15) 85.5907 calculate D2E/DX2 analytically ! ! A37 A(7,3,14) 82.2602 calculate D2E/DX2 analytically ! ! A38 A(7,3,15) 122.6641 calculate D2E/DX2 analytically ! ! A39 A(10,3,14) 48.7929 calculate D2E/DX2 analytically ! ! A40 A(10,3,15) 49.2483 calculate D2E/DX2 analytically ! ! A41 A(14,3,15) 43.5944 calculate D2E/DX2 analytically ! ! A42 A(2,9,4) 48.7964 calculate D2E/DX2 analytically ! ! A43 A(2,9,8) 49.2469 calculate D2E/DX2 analytically ! ! A44 A(2,9,10) 83.7796 calculate D2E/DX2 analytically ! ! A45 A(2,9,12) 131.1086 calculate D2E/DX2 analytically ! ! A46 A(4,9,8) 43.6027 calculate D2E/DX2 analytically ! ! A47 A(4,9,10) 127.3756 calculate D2E/DX2 analytically ! ! A48 A(4,9,12) 87.1547 calculate D2E/DX2 analytically ! ! A49 A(4,9,16) 82.168 calculate D2E/DX2 analytically ! ! A50 A(8,9,12) 85.5315 calculate D2E/DX2 analytically ! ! A51 A(8,9,16) 122.6212 calculate D2E/DX2 analytically ! ! A52 A(10,9,12) 118.9782 calculate D2E/DX2 analytically ! ! A53 A(10,9,16) 118.887 calculate D2E/DX2 analytically ! ! A54 A(12,9,16) 113.8123 calculate D2E/DX2 analytically ! ! A55 A(1,10,3) 53.5714 calculate D2E/DX2 analytically ! ! A56 A(1,10,7) 59.4655 calculate D2E/DX2 analytically ! ! A57 A(1,10,11) 96.201 calculate D2E/DX2 analytically ! ! A58 A(1,10,13) 109.3806 calculate D2E/DX2 analytically ! ! A59 A(3,10,8) 59.4616 calculate D2E/DX2 analytically ! ! A60 A(3,10,9) 96.22 calculate D2E/DX2 analytically ! ! A61 A(3,10,13) 109.329 calculate D2E/DX2 analytically ! ! A62 A(7,10,8) 54.8263 calculate D2E/DX2 analytically ! ! A63 A(7,10,9) 106.9165 calculate D2E/DX2 analytically ! ! A64 A(7,10,13) 86.7253 calculate D2E/DX2 analytically ! ! A65 A(8,10,11) 106.9288 calculate D2E/DX2 analytically ! ! A66 A(8,10,13) 86.7863 calculate D2E/DX2 analytically ! ! A67 A(9,10,11) 120.5111 calculate D2E/DX2 analytically ! ! A68 A(9,10,13) 118.1693 calculate D2E/DX2 analytically ! ! A69 A(11,10,13) 118.1608 calculate D2E/DX2 analytically ! ! A70 A(2,11,6) 48.797 calculate D2E/DX2 analytically ! ! A71 A(2,11,7) 49.2473 calculate D2E/DX2 analytically ! ! A72 A(2,11,10) 83.7979 calculate D2E/DX2 analytically ! ! A73 A(2,11,14) 131.1384 calculate D2E/DX2 analytically ! ! A74 A(6,11,7) 43.5944 calculate D2E/DX2 analytically ! ! A75 A(6,11,10) 127.3339 calculate D2E/DX2 analytically ! ! A76 A(6,11,14) 87.1265 calculate D2E/DX2 analytically ! ! A77 A(6,11,15) 82.2385 calculate D2E/DX2 analytically ! ! A78 A(7,11,14) 85.6048 calculate D2E/DX2 analytically ! ! A79 A(7,11,15) 122.6405 calculate D2E/DX2 analytically ! ! A80 A(10,11,14) 118.9828 calculate D2E/DX2 analytically ! ! A81 A(10,11,15) 118.88 calculate D2E/DX2 analytically ! ! A82 A(14,11,15) 113.8186 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -177.7332 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,5) -18.2162 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,11) -134.0188 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,15) -113.6259 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) 35.881 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,5) -164.602 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,11) 79.5954 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,15) 99.9883 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,3) -43.6931 calculate D2E/DX2 analytically ! ! D10 D(10,1,2,5) 115.8239 calculate D2E/DX2 analytically ! ! D11 D(10,1,2,11) 0.0213 calculate D2E/DX2 analytically ! ! D12 D(10,1,2,15) 20.4142 calculate D2E/DX2 analytically ! ! D13 D(12,1,2,3) -67.1912 calculate D2E/DX2 analytically ! ! D14 D(12,1,2,5) 92.3259 calculate D2E/DX2 analytically ! ! D15 D(12,1,2,11) -23.4768 calculate D2E/DX2 analytically ! ! D16 D(12,1,2,15) -3.0839 calculate D2E/DX2 analytically ! ! D17 D(2,1,10,3) 22.5784 calculate D2E/DX2 analytically ! ! D18 D(2,1,10,7) 48.8713 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,11) -0.041 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,13) 122.7422 calculate D2E/DX2 analytically ! ! D21 D(4,1,10,3) 146.0422 calculate D2E/DX2 analytically ! ! D22 D(4,1,10,7) 172.3351 calculate D2E/DX2 analytically ! ! D23 D(4,1,10,11) 123.4228 calculate D2E/DX2 analytically ! ! D24 D(4,1,10,13) -113.7939 calculate D2E/DX2 analytically ! ! D25 D(12,1,10,3) 177.6639 calculate D2E/DX2 analytically ! ! D26 D(12,1,10,7) -156.0431 calculate D2E/DX2 analytically ! ! D27 D(12,1,10,11) 155.0446 calculate D2E/DX2 analytically ! ! D28 D(12,1,10,13) -82.1722 calculate D2E/DX2 analytically ! ! D29 D(16,1,10,3) 118.7314 calculate D2E/DX2 analytically ! ! D30 D(16,1,10,7) 145.0244 calculate D2E/DX2 analytically ! ! D31 D(16,1,10,11) 96.1121 calculate D2E/DX2 analytically ! ! D32 D(16,1,10,13) -141.1047 calculate D2E/DX2 analytically ! ! D33 D(1,2,3,6) 177.8099 calculate D2E/DX2 analytically ! ! D34 D(1,2,3,7) -35.8029 calculate D2E/DX2 analytically ! ! D35 D(1,2,3,10) 43.7001 calculate D2E/DX2 analytically ! ! D36 D(1,2,3,14) 67.3187 calculate D2E/DX2 analytically ! ! D37 D(5,2,3,6) 18.2924 calculate D2E/DX2 analytically ! ! D38 D(5,2,3,7) 164.6796 calculate D2E/DX2 analytically ! ! D39 D(5,2,3,10) -115.8174 calculate D2E/DX2 analytically ! ! D40 D(5,2,3,14) -92.1988 calculate D2E/DX2 analytically ! ! D41 D(9,2,3,6) 134.1404 calculate D2E/DX2 analytically ! ! D42 D(9,2,3,7) -79.4724 calculate D2E/DX2 analytically ! ! D43 D(9,2,3,10) 0.0306 calculate D2E/DX2 analytically ! ! D44 D(9,2,3,14) 23.6493 calculate D2E/DX2 analytically ! ! D45 D(16,2,3,6) 113.7762 calculate D2E/DX2 analytically ! ! D46 D(16,2,3,7) -99.8366 calculate D2E/DX2 analytically ! ! D47 D(16,2,3,10) -20.3336 calculate D2E/DX2 analytically ! ! D48 D(16,2,3,14) 3.2851 calculate D2E/DX2 analytically ! ! D49 D(3,2,9,4) 155.0402 calculate D2E/DX2 analytically ! ! D50 D(3,2,9,8) 96.1074 calculate D2E/DX2 analytically ! ! D51 D(3,2,9,10) -0.059 calculate D2E/DX2 analytically ! ! D52 D(3,2,9,12) 123.4243 calculate D2E/DX2 analytically ! ! D53 D(5,2,9,4) -82.1909 calculate D2E/DX2 analytically ! ! D54 D(5,2,9,8) -141.1237 calculate D2E/DX2 analytically ! ! D55 D(5,2,9,10) 122.7099 calculate D2E/DX2 analytically ! ! D56 D(5,2,9,12) -113.8067 calculate D2E/DX2 analytically ! ! D57 D(11,2,9,4) 177.6671 calculate D2E/DX2 analytically ! ! D58 D(11,2,9,8) 118.7343 calculate D2E/DX2 analytically ! ! D59 D(11,2,9,10) 22.5679 calculate D2E/DX2 analytically ! ! D60 D(11,2,9,12) 146.0512 calculate D2E/DX2 analytically ! ! D61 D(15,2,9,4) -156.0403 calculate D2E/DX2 analytically ! ! D62 D(15,2,9,8) 145.0269 calculate D2E/DX2 analytically ! ! D63 D(15,2,9,10) 48.8605 calculate D2E/DX2 analytically ! ! D64 D(15,2,9,12) 172.3439 calculate D2E/DX2 analytically ! ! D65 D(1,2,11,6) -154.992 calculate D2E/DX2 analytically ! ! D66 D(1,2,11,7) -96.0713 calculate D2E/DX2 analytically ! ! D67 D(1,2,11,10) -0.041 calculate D2E/DX2 analytically ! ! D68 D(1,2,11,14) -123.5621 calculate D2E/DX2 analytically ! ! D69 D(5,2,11,6) 82.2448 calculate D2E/DX2 analytically ! ! D70 D(5,2,11,7) 141.1654 calculate D2E/DX2 analytically ! ! D71 D(5,2,11,10) -122.8042 calculate D2E/DX2 analytically ! ! D72 D(5,2,11,14) 113.6747 calculate D2E/DX2 analytically ! ! D73 D(9,2,11,6) -177.5186 calculate D2E/DX2 analytically ! ! D74 D(9,2,11,7) -118.5979 calculate D2E/DX2 analytically ! ! D75 D(9,2,11,10) -22.5676 calculate D2E/DX2 analytically ! ! D76 D(9,2,11,14) -146.0887 calculate D2E/DX2 analytically ! ! D77 D(16,2,11,6) 156.1993 calculate D2E/DX2 analytically ! ! D78 D(16,2,11,7) -144.88 calculate D2E/DX2 analytically ! ! D79 D(16,2,11,10) -48.8497 calculate D2E/DX2 analytically ! ! D80 D(16,2,11,14) -172.3707 calculate D2E/DX2 analytically ! ! D81 D(9,2,16,1) 51.8036 calculate D2E/DX2 analytically ! ! D82 D(2,3,10,1) -22.5781 calculate D2E/DX2 analytically ! ! D83 D(2,3,10,8) -48.8588 calculate D2E/DX2 analytically ! ! D84 D(2,3,10,9) -0.059 calculate D2E/DX2 analytically ! ! D85 D(2,3,10,13) -122.8426 calculate D2E/DX2 analytically ! ! D86 D(6,3,10,1) -146.0879 calculate D2E/DX2 analytically ! ! D87 D(6,3,10,8) -172.3686 calculate D2E/DX2 analytically ! ! D88 D(6,3,10,9) -123.5688 calculate D2E/DX2 analytically ! ! D89 D(6,3,10,13) 113.6475 calculate D2E/DX2 analytically ! ! D90 D(14,3,10,1) -177.5218 calculate D2E/DX2 analytically ! ! D91 D(14,3,10,8) 156.1975 calculate D2E/DX2 analytically ! ! D92 D(14,3,10,9) -155.0027 calculate D2E/DX2 analytically ! ! D93 D(14,3,10,13) 82.2136 calculate D2E/DX2 analytically ! ! D94 D(15,3,10,1) -118.5997 calculate D2E/DX2 analytically ! ! D95 D(15,3,10,8) -144.8803 calculate D2E/DX2 analytically ! ! D96 D(15,3,10,9) -96.0806 calculate D2E/DX2 analytically ! ! D97 D(15,3,10,13) 141.1358 calculate D2E/DX2 analytically ! ! D98 D(11,3,15,2) 116.3107 calculate D2E/DX2 analytically ! ! D99 D(3,7,10,11) 51.6972 calculate D2E/DX2 analytically ! ! D100 D(1,8,9,10) 116.1953 calculate D2E/DX2 analytically ! ! D101 D(2,9,10,3) 0.0306 calculate D2E/DX2 analytically ! ! D102 D(2,9,10,7) 20.4235 calculate D2E/DX2 analytically ! ! D103 D(2,9,10,11) -43.6675 calculate D2E/DX2 analytically ! ! D104 D(2,9,10,13) 115.8827 calculate D2E/DX2 analytically ! ! D105 D(4,9,10,3) -23.4623 calculate D2E/DX2 analytically ! ! D106 D(4,9,10,7) -3.0695 calculate D2E/DX2 analytically ! ! D107 D(4,9,10,11) -67.1604 calculate D2E/DX2 analytically ! ! D108 D(4,9,10,13) 92.3898 calculate D2E/DX2 analytically ! ! D109 D(12,9,10,3) -134.0501 calculate D2E/DX2 analytically ! ! D110 D(12,9,10,7) -113.6573 calculate D2E/DX2 analytically ! ! D111 D(12,9,10,11) -177.7482 calculate D2E/DX2 analytically ! ! D112 D(12,9,10,13) -18.198 calculate D2E/DX2 analytically ! ! D113 D(16,9,10,3) 79.5766 calculate D2E/DX2 analytically ! ! D114 D(16,9,10,7) 99.9695 calculate D2E/DX2 analytically ! ! D115 D(16,9,10,11) 35.8785 calculate D2E/DX2 analytically ! ! D116 D(16,9,10,13) -164.5713 calculate D2E/DX2 analytically ! ! D117 D(1,10,11,2) 0.0213 calculate D2E/DX2 analytically ! ! D118 D(1,10,11,6) 23.6393 calculate D2E/DX2 analytically ! ! D119 D(1,10,11,14) 134.152 calculate D2E/DX2 analytically ! ! D120 D(1,10,11,15) -79.4654 calculate D2E/DX2 analytically ! ! D121 D(8,10,11,2) -20.3412 calculate D2E/DX2 analytically ! ! D122 D(8,10,11,6) 3.2768 calculate D2E/DX2 analytically ! ! D123 D(8,10,11,14) 113.7895 calculate D2E/DX2 analytically ! ! D124 D(8,10,11,15) -99.8279 calculate D2E/DX2 analytically ! ! D125 D(9,10,11,2) 43.6748 calculate D2E/DX2 analytically ! ! D126 D(9,10,11,6) 67.2929 calculate D2E/DX2 analytically ! ! D127 D(9,10,11,14) 177.8055 calculate D2E/DX2 analytically ! ! D128 D(9,10,11,15) -35.8118 calculate D2E/DX2 analytically ! ! D129 D(13,10,11,2) -115.877 calculate D2E/DX2 analytically ! ! D130 D(13,10,11,6) -92.259 calculate D2E/DX2 analytically ! ! D131 D(13,10,11,14) 18.2537 calculate D2E/DX2 analytically ! ! D132 D(13,10,11,15) 164.6363 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 0.981970 1.206608 0.234165 2 6 0 1.405952 0.000164 -0.308985 3 6 0 0.982539 -1.205957 0.235249 4 1 0 1.295382 2.125739 -0.229268 5 1 0 1.773216 -0.000233 -1.320236 6 1 0 1.297334 -2.125431 -0.226525 7 1 0 0.851245 -1.277397 1.298993 8 1 0 0.851803 1.279529 1.297953 9 6 0 -0.982618 1.206048 -0.234096 10 6 0 -1.406114 -0.000682 0.308834 11 6 0 -0.981731 -1.206539 -0.235263 12 1 0 -1.296993 2.124972 0.229096 13 1 0 -1.774351 -0.001393 1.319722 14 1 0 -1.296136 -2.126200 0.226410 15 1 0 -0.850042 -1.277990 -1.298958 16 1 0 -0.851987 1.279079 -1.297831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389346 0.000000 3 C 2.412566 1.389316 0.000000 4 H 1.076010 2.129941 3.378438 0.000000 5 H 2.121014 1.075877 2.120961 2.436861 0.000000 6 H 3.378487 2.129964 1.075993 4.251171 2.437034 7 H 2.705777 2.127312 1.074194 3.756883 3.056394 8 H 1.074200 2.127465 2.706302 1.801454 3.056421 9 C 2.019622 2.676757 3.146409 2.456652 3.198349 10 C 2.676952 2.879134 2.676521 3.479842 3.572396 11 C 3.146389 2.676302 2.019836 4.036007 3.197198 12 H 2.457049 3.479979 4.036260 2.632586 4.042662 13 H 3.199220 3.573096 3.198046 4.043183 4.422060 14 H 4.037008 3.479849 2.457495 5.000259 4.041382 15 H 3.446732 2.775470 2.391094 4.163226 2.917979 16 H 2.390745 2.777000 3.448366 2.543591 2.920417 6 7 8 9 10 6 H 0.000000 7 H 1.801489 0.000000 8 H 3.757163 2.556926 0.000000 9 C 4.036952 3.446870 2.391165 0.000000 10 C 3.479913 2.775984 2.777676 1.389359 0.000000 11 C 2.457351 2.391393 3.448641 2.412587 1.389329 12 H 5.000405 4.163619 2.544515 1.076012 2.129947 13 H 4.041988 2.919310 2.921972 2.121110 1.075870 14 H 2.632724 2.546005 4.166633 3.378496 2.129956 15 H 2.545485 3.105435 4.022577 2.705910 2.127375 16 H 4.166290 4.022446 3.104995 1.074211 2.127491 11 12 13 14 15 11 C 0.000000 12 H 3.378460 0.000000 13 H 2.120991 2.436959 0.000000 14 H 1.075996 4.251173 2.436970 0.000000 15 H 1.074194 3.756976 3.056392 1.801446 0.000000 16 H 2.706323 1.801408 3.056461 3.757194 2.557071 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976661 -1.206485 -0.256208 2 6 0 1.412555 0.000030 0.277270 3 6 0 0.976820 1.206080 -0.257310 4 1 0 1.300560 -2.125563 0.200064 5 1 0 1.802462 0.000492 1.280008 6 1 0 1.301771 2.125607 0.197267 7 1 0 0.821632 1.277493 -1.317833 8 1 0 0.822621 -1.279433 -1.316800 9 6 0 -0.976902 -1.206235 0.256105 10 6 0 -1.412691 0.000424 -0.277169 11 6 0 -0.976374 1.206352 0.257246 12 1 0 -1.301466 -2.125213 -0.199899 13 1 0 -1.803563 0.001070 -1.279523 14 1 0 -1.301226 2.125960 -0.197244 15 1 0 -0.820815 1.277830 1.317711 16 1 0 -0.822377 -1.279240 1.316635 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904166 4.0351270 2.4718994 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 231.7712395127 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: H:\Labs\3rdyearlab\Chair_ts_opt_d.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) = -231.619321261 A.U. after 1 cycles Convg = 0.7142D-09 -V/T = 2.0017 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= 2.78D+01 3.37D+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= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.73D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.48D-03 2.55D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.03D-05 3.27D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.00D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.67D-08 6.62D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.88D-10 5.59D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.11D-11 2.09D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.20D-12 4.65D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 6.06D-14 8.87D-08. Inverted reduced A of dimension 31 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= 6.97D-02 1.25D-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= 3.78D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 9.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 6.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.14D-12 5.58D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-14 2.89D-08. Inverted reduced A of dimension 299 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 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 -- -11.17064 -11.17002 -11.16993 -11.16973 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10060 -1.03223 -0.95533 -0.87204 Alpha occ. eigenvalues -- -0.76465 -0.74768 -0.65467 -0.63081 -0.60691 Alpha occ. eigenvalues -- -0.57224 -0.52888 -0.50786 -0.50744 -0.50296 Alpha occ. eigenvalues -- -0.47914 -0.33728 -0.28106 Alpha virt. eigenvalues -- 0.14395 0.20694 0.28006 0.28798 0.30964 Alpha virt. eigenvalues -- 0.32788 0.33100 0.34117 0.37748 0.38021 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41872 0.53000 0.53985 Alpha virt. eigenvalues -- 0.57297 0.57359 0.87989 0.88836 0.89386 Alpha virt. eigenvalues -- 0.93595 0.97949 0.98265 1.06937 1.07133 Alpha virt. eigenvalues -- 1.07499 1.09162 1.12102 1.14725 1.20021 Alpha virt. eigenvalues -- 1.26133 1.28948 1.29563 1.31543 1.33171 Alpha virt. eigenvalues -- 1.34299 1.38366 1.40645 1.41955 1.43381 Alpha virt. eigenvalues -- 1.45948 1.48834 1.61255 1.62715 1.67707 Alpha virt. eigenvalues -- 1.77695 1.95891 2.00084 2.28260 2.30803 Alpha virt. eigenvalues -- 2.75386 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373562 0.438419 -0.112779 0.387650 -0.042469 0.003387 2 C 0.438419 5.303568 0.438453 -0.044511 0.407698 -0.044495 3 C -0.112779 0.438453 5.373563 0.003389 -0.042482 0.387660 4 H 0.387650 -0.044511 0.003389 0.471793 -0.002386 -0.000062 5 H -0.042469 0.407698 -0.042482 -0.002386 0.469033 -0.002383 6 H 0.003387 -0.044495 0.387660 -0.000062 -0.002383 0.471702 7 H 0.000549 -0.049693 0.397032 -0.000042 0.002279 -0.024064 8 H 0.397032 -0.049660 0.000543 -0.024076 0.002277 -0.000042 9 C 0.093269 -0.055858 -0.018434 -0.010570 0.000225 0.000187 10 C -0.055819 -0.052694 -0.055868 0.001085 0.000012 0.001082 11 C -0.018437 -0.055911 0.093236 0.000187 0.000214 -0.010547 12 H -0.010547 0.001085 0.000187 -0.000291 -0.000017 0.000000 13 H 0.000224 0.000011 0.000214 -0.000017 0.000004 -0.000017 14 H 0.000187 0.001083 -0.010532 0.000000 -0.000017 -0.000290 15 H 0.000463 -0.006406 -0.021085 -0.000011 0.000406 -0.000566 16 H -0.021100 -0.006387 0.000461 -0.000572 0.000402 -0.000011 7 8 9 10 11 12 1 C 0.000549 0.397032 0.093269 -0.055819 -0.018437 -0.010547 2 C -0.049693 -0.049660 -0.055858 -0.052694 -0.055911 0.001085 3 C 0.397032 0.000543 -0.018434 -0.055868 0.093236 0.000187 4 H -0.000042 -0.024076 -0.010570 0.001085 0.000187 -0.000291 5 H 0.002279 0.002277 0.000225 0.000012 0.000214 -0.000017 6 H -0.024064 -0.000042 0.000187 0.001082 -0.010547 0.000000 7 H 0.474397 0.001854 0.000463 -0.006388 -0.021056 -0.000011 8 H 0.001854 0.474367 -0.021060 -0.006370 0.000461 -0.000570 9 C 0.000463 -0.021060 5.373540 0.438405 -0.112763 0.387650 10 C -0.006388 -0.006370 0.438405 5.303501 0.438455 -0.044507 11 C -0.021056 0.000461 -0.112763 0.438455 5.373561 0.003388 12 H -0.000011 -0.000570 0.387650 -0.044507 0.003388 0.471797 13 H 0.000404 0.000400 -0.042447 0.407700 -0.042470 -0.002386 14 H -0.000565 -0.000011 0.003386 -0.044497 0.387658 -0.000062 15 H 0.000966 -0.000005 0.000552 -0.049688 0.397046 -0.000042 16 H -0.000005 0.000965 0.397046 -0.049664 0.000547 -0.024084 13 14 15 16 1 C 0.000224 0.000187 0.000463 -0.021100 2 C 0.000011 0.001083 -0.006406 -0.006387 3 C 0.000214 -0.010532 -0.021085 0.000461 4 H -0.000017 0.000000 -0.000011 -0.000572 5 H 0.000004 -0.000017 0.000406 0.000402 6 H -0.000017 -0.000290 -0.000566 -0.000011 7 H 0.000404 -0.000565 0.000966 -0.000005 8 H 0.000400 -0.000011 -0.000005 0.000965 9 C -0.042447 0.003386 0.000552 0.397046 10 C 0.407700 -0.044497 -0.049688 -0.049664 11 C -0.042470 0.387658 0.397046 0.000547 12 H -0.002386 -0.000062 -0.000042 -0.024084 13 H 0.468971 -0.002383 0.002278 0.002276 14 H -0.002383 0.471718 -0.024072 -0.000042 15 H 0.002278 -0.024072 0.474425 0.001853 16 H 0.002276 -0.000042 0.001853 0.474413 Mulliken atomic charges: 1 1 C -0.433590 2 C -0.224703 3 C -0.433559 4 H 0.218436 5 H 0.207204 6 H 0.218460 7 H 0.223881 8 H 0.223894 9 C -0.433592 10 C -0.224744 11 C -0.433568 12 H 0.218411 13 H 0.207238 14 H 0.218440 15 H 0.223888 16 H 0.223903 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008740 2 C -0.017498 3 C 0.008783 9 C 0.008722 10 C -0.017505 11 C 0.008759 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084247 2 C -0.212753 3 C 0.084286 4 H 0.018051 5 H 0.027451 6 H 0.018131 7 H -0.009713 8 H -0.009685 9 C 0.084272 10 C -0.212657 11 C 0.084212 12 H 0.018035 13 H 0.027452 14 H 0.018121 15 H -0.009733 16 H -0.009717 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092613 2 C -0.185302 3 C 0.092704 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092590 10 C -0.185205 11 C 0.092600 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0005 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3853 YY= -35.6414 ZZ= -36.8784 XY= 0.0016 XZ= 2.0285 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4169 YY= 3.3270 ZZ= 2.0899 XY= 0.0016 XZ= 2.0285 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0101 YYY= 0.0054 ZZZ= 0.0003 XYY= -0.0001 XXY= 0.0089 XXZ= -0.0065 XZZ= 0.0023 YZZ= -0.0052 YYZ= 0.0011 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5975 YYYY= -308.2867 ZZZZ= -86.4793 XXXY= 0.0115 XXXZ= 13.2134 YYYX= 0.0056 YYYZ= -0.0027 ZZZX= 2.6664 ZZZY= -0.0003 XXYY= -111.4494 XXZZ= -73.4730 YYZZ= -68.8275 XXYZ= -0.0007 YYXZ= 4.0350 ZZXY= -0.0007 N-N= 2.317712395127D+02 E-N=-1.001882772241D+03 KE= 2.312273207086D+02 Exact polarizability: 64.176 0.002 70.926 5.826 -0.001 49.754 Approx polarizability: 63.918 0.001 69.172 7.417 -0.001 45.872 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 --- -818.1802 -7.0709 -4.9096 -0.0008 -0.0006 -0.0005 Low frequencies --- 4.6340 209.4867 396.2129 ****** 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 -- -818.1802 209.4867 396.2129 Red. masses -- 9.8814 2.2183 6.7521 Frc consts -- 3.8973 0.0574 0.6245 IR Inten -- 5.9551 1.5659 0.0000 Raman Activ -- 0.0001 0.0000 16.7561 Depolar (P) -- 0.4431 0.3557 0.3863 Depolar (U) -- 0.6141 0.5248 0.5574 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 3 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 4 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 5 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 6 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 7 1 0.20 0.04 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 8 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 9 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 10 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 11 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 12 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 13 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 14 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 15 1 -0.20 0.04 0.05 0.16 -0.20 0.15 -0.15 -0.01 0.01 16 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.15 0.01 0.01 4 5 6 A A A Frequencies -- 419.2838 421.8795 496.8921 Red. masses -- 4.3762 1.9988 1.8037 Frc consts -- 0.4533 0.2096 0.2624 IR Inten -- 0.0011 6.3590 0.0000 Raman Activ -- 17.1727 0.0033 3.8517 Depolar (P) -- 0.7500 0.7488 0.5429 Depolar (U) -- 0.8571 0.8564 0.7038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.04 0.05 -0.06 0.00 -0.09 0.06 2 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 -0.16 0.14 -0.04 -0.02 -0.02 -0.16 0.05 0.04 0.28 5 1 0.01 0.11 -0.01 -0.37 0.00 0.25 0.10 0.00 -0.15 6 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 7 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 8 1 -0.26 0.22 0.05 0.18 0.24 -0.09 0.02 -0.36 0.08 9 6 -0.20 -0.17 0.04 0.04 -0.05 -0.06 0.00 -0.09 -0.06 10 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 11 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 -0.16 -0.14 -0.04 -0.02 0.02 -0.16 -0.05 0.04 -0.28 13 1 0.01 -0.11 -0.01 -0.37 0.00 0.25 -0.10 0.00 0.15 14 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 15 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 16 1 -0.26 -0.22 0.05 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.1825 575.1263 875.9823 Red. masses -- 1.5771 2.6397 1.6018 Frc consts -- 0.2592 0.5144 0.7242 IR Inten -- 1.2825 0.0000 171.2579 Raman Activ -- 0.0001 36.2725 0.0812 Depolar (P) -- 0.7308 0.7496 0.7219 Depolar (U) -- 0.8445 0.8569 0.8385 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 0.00 2 6 0.10 0.00 0.05 0.22 0.00 0.02 0.14 0.00 -0.01 3 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 0.00 4 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.33 -0.03 0.10 5 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.29 0.00 0.16 6 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.33 0.03 0.10 7 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.13 0.03 -0.03 8 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.13 -0.03 -0.03 9 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.03 -0.01 10 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.16 0.00 -0.02 11 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.03 -0.01 12 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.39 0.03 0.13 13 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.37 0.00 0.19 14 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.39 -0.03 0.13 15 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.15 -0.04 -0.04 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.15 0.04 -0.04 10 11 12 A A A Frequencies -- 876.6684 905.2857 909.7876 Red. masses -- 1.3927 1.1817 1.1450 Frc consts -- 0.6306 0.5706 0.5584 IR Inten -- 1.4350 30.3421 0.0010 Raman Activ -- 9.6886 0.0004 0.7469 Depolar (P) -- 0.7205 0.6144 0.7500 Depolar (U) -- 0.8376 0.7611 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 2 6 -0.12 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 3 6 0.01 0.04 0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 4 1 0.33 -0.02 -0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.26 5 1 0.44 0.00 -0.17 0.00 -0.11 0.00 0.00 0.06 0.00 6 1 0.34 0.02 -0.17 0.42 -0.02 -0.17 -0.21 -0.11 0.26 7 1 -0.15 -0.06 0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 8 1 -0.15 0.06 0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 9 6 0.00 -0.03 -0.02 0.02 0.04 -0.01 0.02 0.03 0.04 10 6 0.10 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 11 6 0.00 0.03 -0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 12 1 -0.27 -0.02 0.15 0.42 -0.02 -0.17 0.20 0.11 -0.25 13 1 -0.39 0.00 0.14 0.00 -0.11 0.00 0.00 -0.06 0.00 14 1 -0.28 0.02 0.15 -0.42 -0.02 0.17 -0.20 0.11 0.25 15 1 0.12 -0.05 -0.03 -0.18 -0.03 0.05 0.29 -0.20 -0.07 16 1 0.12 0.05 -0.03 0.18 -0.03 -0.05 -0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.3294 1086.9145 1097.1741 Red. masses -- 1.2976 1.9497 1.2747 Frc consts -- 0.7944 1.3571 0.9041 IR Inten -- 3.4156 0.0001 38.3414 Raman Activ -- 0.0001 36.8381 0.0001 Depolar (P) -- 0.2178 0.1280 0.1227 Depolar (U) -- 0.3577 0.2269 0.2186 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 2 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 3 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 4 1 0.01 -0.15 -0.22 -0.14 0.22 0.28 -0.12 0.14 0.20 5 1 0.00 0.20 0.00 0.33 0.00 -0.18 0.42 0.00 -0.16 6 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 7 1 0.23 0.29 -0.10 -0.03 0.09 0.01 0.24 0.08 -0.05 8 1 -0.24 0.29 0.10 -0.03 -0.09 0.01 0.25 -0.08 -0.05 9 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 10 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 11 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 12 1 -0.01 -0.15 0.22 0.14 0.22 -0.28 -0.12 -0.14 0.20 13 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 14 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 15 1 -0.23 0.29 0.10 0.02 0.09 -0.01 0.24 -0.08 -0.05 16 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.24 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.6078 1135.4053 1137.6697 Red. masses -- 1.0522 1.7011 1.0262 Frc consts -- 0.7606 1.2920 0.7826 IR Inten -- 0.0002 4.3880 2.7758 Raman Activ -- 3.5589 0.0000 0.0000 Depolar (P) -- 0.7500 0.2776 0.6719 Depolar (U) -- 0.8571 0.4346 0.8037 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 2 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 4 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 -0.24 -0.12 -0.05 5 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 6 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 0.24 -0.12 0.05 7 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 8 1 0.23 0.25 -0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 9 6 0.01 0.01 0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 10 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 11 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 12 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 0.24 -0.12 0.05 13 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 14 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 -0.24 -0.12 -0.05 15 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 16 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1165.1046 1222.2915 1247.6527 Red. masses -- 1.2571 1.1706 1.2330 Frc consts -- 1.0054 1.0304 1.1308 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0428 12.6411 7.7114 Depolar (P) -- 0.6678 0.0874 0.7500 Depolar (U) -- 0.8008 0.1608 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 2 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 3 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 4 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.07 0.09 5 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 6 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.07 -0.09 7 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 8 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 10 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 11 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 12 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.07 0.09 13 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 14 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.07 -0.09 15 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 16 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 22 23 24 A A A Frequencies -- 1267.4001 1367.9854 1391.3447 Red. masses -- 1.3418 1.4599 1.8712 Frc consts -- 1.2699 1.6096 2.1342 IR Inten -- 6.2374 2.9663 0.0000 Raman Activ -- 0.0002 0.0001 23.9255 Depolar (P) -- 0.5868 0.7406 0.2116 Depolar (U) -- 0.7396 0.8510 0.3494 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 3 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 7 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 8 1 -0.40 -0.08 0.06 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 11 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 13 1 -0.03 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 14 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 15 1 -0.40 -0.08 0.07 -0.19 -0.19 -0.02 0.19 0.39 0.03 16 1 -0.40 0.08 0.07 0.20 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1412.0289 1414.2645 1575.2927 Red. masses -- 1.3660 1.9613 1.4000 Frc consts -- 1.6047 2.3112 2.0469 IR Inten -- 0.0000 1.1664 4.8895 Raman Activ -- 26.1165 0.0008 0.0000 Depolar (P) -- 0.7500 0.7492 0.7405 Depolar (U) -- 0.8571 0.8566 0.8509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 0.04 0.03 0.08 0.02 -0.01 0.02 2 6 0.00 0.07 0.00 -0.07 0.00 -0.15 0.00 0.12 0.00 3 6 0.03 -0.05 0.05 0.04 -0.03 0.08 -0.02 -0.01 -0.02 4 1 0.05 -0.03 -0.06 -0.21 -0.09 -0.01 -0.12 -0.19 -0.21 5 1 0.00 0.62 0.00 -0.03 0.00 -0.17 0.00 -0.50 0.00 6 1 -0.04 -0.03 0.06 -0.21 0.09 -0.01 0.12 -0.19 0.21 7 1 0.07 -0.19 0.04 0.12 -0.38 0.05 0.00 -0.14 -0.03 8 1 -0.07 -0.20 -0.04 0.12 0.38 0.05 0.00 -0.14 0.03 9 6 -0.03 0.05 -0.05 0.04 -0.03 0.08 -0.02 -0.01 -0.02 10 6 0.00 -0.07 0.00 -0.07 0.00 -0.15 0.00 0.12 0.00 11 6 0.03 0.05 0.05 0.04 0.03 0.08 0.02 -0.01 0.02 12 1 0.05 0.03 -0.06 -0.21 0.09 -0.01 0.12 -0.19 0.21 13 1 0.00 -0.62 0.00 -0.03 0.00 -0.17 0.00 -0.50 0.00 14 1 -0.04 0.03 0.06 -0.21 -0.09 -0.01 -0.12 -0.19 -0.21 15 1 0.07 0.19 0.04 0.12 0.38 0.05 0.00 -0.14 0.03 16 1 -0.07 0.20 -0.04 0.12 -0.38 0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1606.0015 1677.6721 1679.3881 Red. masses -- 1.2438 1.4320 1.2229 Frc consts -- 1.8902 2.3747 2.0322 IR Inten -- 0.0000 0.2022 11.5275 Raman Activ -- 18.2164 0.0002 0.0036 Depolar (P) -- 0.7500 0.6965 0.7460 Depolar (U) -- 0.8571 0.8211 0.8546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 3 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 4 1 0.07 0.19 0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 5 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 6 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 0.07 -0.15 0.33 7 1 0.08 0.26 0.01 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 8 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 -0.07 0.33 -0.05 9 6 0.00 0.00 -0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 10 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 11 6 0.00 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 12 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 14 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 15 1 0.08 -0.26 0.01 0.11 -0.34 0.03 -0.07 0.32 -0.04 16 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 -0.07 -0.32 -0.05 31 32 33 A A A Frequencies -- 1680.6270 1731.8663 3299.1878 Red. masses -- 1.2183 2.5154 1.0606 Frc consts -- 2.0275 4.4452 6.8015 IR Inten -- 0.0024 0.0000 18.5797 Raman Activ -- 18.7786 3.2779 0.7571 Depolar (P) -- 0.7470 0.7500 0.7490 Depolar (U) -- 0.8552 0.8571 0.8565 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 0.02 0.11 0.03 -0.01 0.03 0.01 2 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 3 6 0.01 -0.05 0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 4 1 -0.06 -0.15 -0.32 -0.03 -0.02 -0.22 0.12 -0.36 0.19 5 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 6 1 -0.06 0.15 -0.32 0.03 -0.02 0.22 0.09 0.28 0.14 7 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.21 8 1 0.07 -0.32 0.05 0.04 -0.32 0.06 -0.05 -0.01 -0.29 9 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 -0.01 -0.03 0.01 10 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 11 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 12 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.12 0.36 0.19 13 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 14 1 0.06 0.15 0.33 0.03 0.02 0.22 0.09 -0.28 0.14 15 1 -0.07 0.33 -0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.21 16 1 -0.07 -0.33 -0.05 0.04 0.32 0.06 -0.05 0.01 -0.29 34 35 36 A A A Frequencies -- 3299.7843 3303.9478 3306.1674 Red. masses -- 1.0589 1.0637 1.0571 Frc consts -- 6.7933 6.8412 6.8079 IR Inten -- 0.2935 0.0295 42.2328 Raman Activ -- 48.3653 146.7846 0.0839 Depolar (P) -- 0.7500 0.2774 0.3560 Depolar (U) -- 0.8571 0.4343 0.5251 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 3 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 4 1 -0.09 0.28 -0.15 -0.10 0.30 -0.16 0.11 -0.30 0.16 5 1 -0.01 0.00 -0.03 0.15 0.00 0.37 0.00 0.00 0.01 6 1 0.12 0.36 0.19 -0.10 -0.28 -0.15 -0.11 -0.32 -0.17 7 1 -0.06 0.01 -0.35 0.04 -0.01 0.22 0.06 -0.02 0.34 8 1 0.05 0.01 0.28 0.04 0.01 0.23 -0.05 -0.02 -0.33 9 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 10 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 11 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 12 1 -0.10 -0.28 -0.15 0.10 0.30 0.16 -0.11 -0.30 -0.16 13 1 -0.01 0.00 -0.03 -0.14 0.00 -0.36 0.00 0.00 -0.01 14 1 0.12 -0.36 0.19 0.10 -0.29 0.15 0.11 -0.32 0.17 15 1 -0.06 -0.01 -0.35 -0.04 -0.01 -0.22 -0.06 -0.02 -0.34 16 1 0.05 -0.01 0.29 -0.04 0.01 -0.23 0.05 -0.02 0.33 37 38 39 A A A Frequencies -- 3316.7398 3319.3963 3372.6556 Red. masses -- 1.0876 1.0833 1.1146 Frc consts -- 7.0489 7.0325 7.4699 IR Inten -- 26.7903 0.0020 6.1105 Raman Activ -- 0.0278 322.4924 0.0396 Depolar (P) -- 0.1041 0.1387 0.6730 Depolar (U) -- 0.1885 0.2436 0.8045 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 2 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 4 1 0.02 -0.08 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 5 1 0.23 0.00 0.58 0.20 0.00 0.51 0.00 0.00 0.00 6 1 0.02 0.08 0.04 0.04 0.13 0.06 0.10 0.28 0.14 7 1 -0.04 0.01 -0.22 -0.04 0.01 -0.26 0.06 -0.03 0.35 8 1 -0.04 -0.01 -0.22 -0.04 -0.02 -0.26 -0.06 -0.03 -0.36 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 12 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 0.10 0.30 0.14 13 1 0.23 0.00 0.57 -0.21 0.00 -0.52 0.00 0.00 0.00 14 1 0.02 -0.08 0.04 -0.04 0.13 -0.06 -0.10 0.29 -0.14 15 1 -0.04 -0.01 -0.21 0.04 0.02 0.27 -0.06 -0.03 -0.36 16 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 0.06 -0.03 0.37 40 41 42 A A A Frequencies -- 3378.2547 3378.6895 3383.1847 Red. masses -- 1.1145 1.1135 1.1122 Frc consts -- 7.4943 7.4895 7.5001 IR Inten -- 0.0048 0.0118 43.3357 Raman Activ -- 124.1607 93.0304 0.0286 Depolar (P) -- 0.6474 0.7498 0.7380 Depolar (U) -- 0.7859 0.8570 0.8493 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 1 0.09 -0.27 0.13 0.10 -0.29 0.14 -0.09 0.27 -0.13 5 1 0.06 0.00 0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 6 1 0.10 0.30 0.14 -0.09 -0.26 -0.13 -0.09 -0.27 -0.13 7 1 0.06 -0.03 0.37 -0.05 0.02 -0.36 -0.06 0.03 -0.37 8 1 0.05 0.03 0.33 0.06 0.03 0.39 -0.06 -0.03 -0.36 9 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 12 1 -0.10 -0.29 -0.14 0.09 0.27 0.13 -0.09 -0.26 -0.13 13 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 14 1 -0.09 0.28 -0.13 -0.10 0.28 -0.13 -0.09 0.27 -0.13 15 1 -0.06 -0.03 -0.34 -0.06 -0.03 -0.38 -0.06 -0.03 -0.37 16 1 -0.06 0.03 -0.36 0.05 -0.03 0.37 -0.06 0.03 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.15413 447.25760 730.10302 X 0.99990 0.00009 0.01386 Y -0.00009 1.00000 -0.00001 Z -0.01386 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22030 0.19366 0.11863 Rotational constants (GHZ): 4.59042 4.03513 2.47190 1 imaginary frequencies ignored. Zero-point vibrational energy 400724.0 (Joules/Mol) 95.77533 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.40 570.06 603.26 606.99 714.92 (Kelvin) 759.94 827.48 1260.34 1261.33 1302.50 1308.98 1466.59 1563.83 1578.59 1593.60 1633.59 1636.85 1676.32 1758.60 1795.09 1823.50 1968.22 2001.83 2031.59 2034.81 2266.49 2310.68 2413.79 2416.26 2418.04 2491.77 4746.79 4747.65 4753.64 4756.83 4772.04 4775.86 4852.49 4860.55 4861.17 4867.64 Zero-point correction= 0.152628 (Hartree/Particle) Thermal correction to Energy= 0.157987 Thermal correction to Enthalpy= 0.158931 Thermal correction to Gibbs Free Energy= 0.124122 Sum of electronic and zero-point Energies= -231.466694 Sum of electronic and thermal Energies= -231.461334 Sum of electronic and thermal Enthalpies= -231.460390 Sum of electronic and thermal Free Energies= -231.495199 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.138 20.847 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.361 14.885 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.423 0.886 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.494 Q Log10(Q) Ln(Q) Total Bot 0.808998D-57 -57.092053 -131.459309 Total V=0 0.129320D+14 13.111666 30.190727 Vib (Bot) 0.215800D-69 -69.665949 -160.411775 Vib (Bot) 1 0.948304D+00 -0.023052 -0.053080 Vib (Bot) 2 0.451093D+00 -0.345733 -0.796081 Vib (Bot) 3 0.419013D+00 -0.377772 -0.869853 Vib (Bot) 4 0.415609D+00 -0.381315 -0.878011 Vib (Bot) 5 0.331673D+00 -0.479289 -1.103604 Vib (Bot) 6 0.303303D+00 -0.518123 -1.193021 Vib (Bot) 7 0.266246D+00 -0.574716 -1.323333 Vib (V=0) 0.344961D+01 0.537770 1.238261 Vib (V=0) 1 0.157205D+01 0.196465 0.452378 Vib (V=0) 2 0.117341D+01 0.069451 0.159917 Vib (V=0) 3 0.115236D+01 0.061588 0.141811 Vib (V=0) 4 0.115018D+01 0.060765 0.139916 Vib (V=0) 5 0.110001D+01 0.041395 0.095316 Vib (V=0) 6 0.108480D+01 0.035350 0.081397 Vib (V=0) 7 0.106647D+01 0.027948 0.064353 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128262D+06 5.108099 11.761832 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034579 -0.000001857 0.000063056 2 6 -0.000245262 -0.000005773 -0.000099102 3 6 0.000094751 0.000055876 0.000073141 4 1 -0.000036987 0.000015215 0.000018853 5 1 0.000145732 0.000000446 0.000051599 6 1 -0.000085244 -0.000027550 -0.000009411 7 1 0.000079636 -0.000008735 0.000046173 8 1 0.000069379 -0.000018637 0.000044863 9 6 -0.000048130 -0.000012973 -0.000078829 10 6 0.000240410 -0.000014666 0.000079394 11 6 -0.000096360 0.000045332 -0.000071069 12 1 0.000055388 0.000016392 -0.000005879 13 1 -0.000117375 0.000008530 -0.000040752 14 1 0.000084407 -0.000027129 0.000011767 15 1 -0.000088069 -0.000000398 -0.000045859 16 1 -0.000086856 -0.000024073 -0.000037945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245262 RMS 0.000076108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042804 RMS 0.000012247 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 --- -0.02857 0.00159 0.00492 0.00597 0.00622 Eigenvalues --- 0.00761 0.00773 0.00812 0.01057 0.01378 Eigenvalues --- 0.01540 0.01628 0.01649 0.01671 0.01720 Eigenvalues --- 0.02069 0.02104 0.02385 0.02423 0.02622 Eigenvalues --- 0.03080 0.03568 0.03666 0.05117 0.06302 Eigenvalues --- 0.06349 0.06998 0.08607 0.19808 0.23525 Eigenvalues --- 0.23619 0.25286 0.26345 0.26525 0.26729 Eigenvalues --- 0.28237 0.29832 0.31407 0.31577 0.32401 Eigenvalues --- 0.38942 0.38975 Eigenvectors required to have negative eigenvalues: R4 R17 R6 R21 R18 1 -0.30515 0.30513 -0.20037 0.20026 0.19981 R20 R23 R7 R24 R19 1 -0.19974 0.12197 -0.12181 -0.11932 0.11929 Angle between quadratic step and forces= 43.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062821 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62548 0.00000 0.00000 -0.00015 -0.00015 2.62534 R2 2.03336 0.00000 0.00000 -0.00003 -0.00003 2.03333 R3 2.02994 0.00000 0.00000 0.00008 0.00008 2.03002 R4 3.81653 0.00001 0.00000 0.00153 0.00153 3.81806 R5 5.05871 -0.00002 0.00000 -0.00036 -0.00036 5.05834 R6 4.64315 -0.00001 0.00000 0.00016 0.00016 4.64331 R7 4.51785 0.00004 0.00000 0.00284 0.00284 4.52070 R8 2.62543 -0.00001 0.00000 -0.00009 -0.00009 2.62534 R9 2.03311 0.00000 0.00000 -0.00005 -0.00005 2.03306 R10 5.05834 -0.00001 0.00000 0.00001 0.00000 5.05834 R11 5.05748 -0.00001 0.00000 0.00086 0.00086 5.05834 R12 5.24488 0.00001 0.00000 0.00265 0.00265 5.24753 R13 5.24777 0.00001 0.00000 -0.00024 -0.00024 5.24753 R14 2.03333 0.00001 0.00000 0.00000 0.00000 2.03333 R15 2.02993 0.00000 0.00000 0.00009 0.00009 2.03002 R16 5.05789 -0.00002 0.00000 0.00045 0.00045 5.05834 R17 3.81694 0.00001 0.00000 0.00112 0.00112 3.81806 R18 4.64399 -0.00001 0.00000 -0.00069 -0.00069 4.64331 R19 4.51851 0.00004 0.00000 0.00218 0.00218 4.52070 R20 4.64240 0.00000 0.00000 0.00091 0.00091 4.64331 R21 4.64372 -0.00001 0.00000 -0.00041 -0.00041 4.64331 R22 5.24585 0.00001 0.00000 0.00168 0.00168 5.24753 R23 4.51908 0.00004 0.00000 0.00162 0.00162 4.52070 R24 4.51865 0.00004 0.00000 0.00205 0.00205 4.52070 R25 5.24905 0.00000 0.00000 -0.00152 -0.00152 5.24753 R26 2.62551 0.00000 0.00000 -0.00017 -0.00017 2.62534 R27 2.03337 0.00000 0.00000 -0.00004 -0.00004 2.03333 R28 2.02997 -0.00001 0.00000 0.00005 0.00005 2.03002 R29 2.62545 -0.00001 0.00000 -0.00011 -0.00011 2.62534 R30 2.03310 0.00000 0.00000 -0.00004 -0.00004 2.03306 R31 2.03334 0.00001 0.00000 -0.00001 -0.00001 2.03333 R32 2.02993 0.00000 0.00000 0.00009 0.00009 2.03002 A1 2.07657 0.00001 0.00000 0.00050 0.00050 2.07708 A2 2.07496 -0.00002 0.00000 -0.00022 -0.00022 2.07474 A3 1.46210 -0.00001 0.00000 0.00006 0.00006 1.46216 A4 2.22283 -0.00001 0.00000 -0.00055 -0.00055 2.22228 A5 1.98650 0.00001 0.00000 0.00002 0.00002 1.98651 A6 2.28776 0.00000 0.00000 -0.00012 -0.00012 2.28763 A7 1.52078 -0.00001 0.00000 -0.00097 -0.00097 1.51981 A8 1.49227 0.00001 0.00000 0.00071 0.00071 1.49297 A9 1.43465 0.00002 0.00000 0.00103 0.00103 1.43568 A10 2.14073 0.00001 0.00000 0.00018 0.00018 2.14092 A11 0.85156 0.00001 0.00000 0.00012 0.00012 0.85169 A12 0.85954 -0.00001 0.00000 -0.00024 -0.00024 0.85930 A13 0.76098 0.00000 0.00000 -0.00021 -0.00021 0.76077 A14 2.10332 0.00000 0.00000 -0.00018 -0.00018 2.10314 A15 2.06230 0.00000 0.00000 0.00053 0.00053 2.06283 A16 1.67951 0.00001 0.00000 -0.00008 -0.00008 1.67943 A17 1.86637 0.00000 0.00000 0.00004 0.00004 1.86640 A18 2.06226 0.00000 0.00000 0.00057 0.00057 2.06283 A19 1.67920 0.00001 0.00000 0.00024 0.00024 1.67943 A20 1.86659 0.00000 0.00000 -0.00019 -0.00019 1.86640 A21 1.90824 0.00001 0.00000 0.00138 0.00138 1.90962 A22 1.90739 0.00001 0.00000 0.00223 0.00223 1.90962 A23 1.51280 0.00001 0.00000 0.00240 0.00240 1.51520 A24 1.51380 0.00001 0.00000 0.00140 0.00140 1.51520 A25 0.93508 0.00000 0.00000 -0.00019 -0.00019 0.93489 A26 1.03808 0.00000 0.00000 -0.00047 -0.00047 1.03761 A27 1.03800 -0.00001 0.00000 -0.00039 -0.00039 1.03761 A28 0.95718 -0.00001 0.00000 -0.00067 -0.00067 0.95651 A29 2.07668 0.00001 0.00000 0.00040 0.00040 2.07707 A30 2.07476 0.00000 0.00000 -0.00002 -0.00002 2.07474 A31 1.46240 -0.00001 0.00000 -0.00024 -0.00024 1.46216 A32 2.22215 0.00000 0.00000 0.00013 0.00013 2.22228 A33 1.98659 0.00000 0.00000 -0.00007 -0.00007 1.98651 A34 2.28856 -0.00002 0.00000 -0.00093 -0.00093 2.28763 A35 1.52051 -0.00002 0.00000 -0.00071 -0.00070 1.51981 A36 1.49384 -0.00001 0.00000 -0.00086 -0.00086 1.49297 A37 1.43571 0.00001 0.00000 -0.00003 -0.00003 1.43568 A38 2.14089 0.00001 0.00000 0.00003 0.00003 2.14092 A39 0.85160 0.00001 0.00000 0.00009 0.00009 0.85169 A40 0.85954 -0.00001 0.00000 -0.00024 -0.00024 0.85930 A41 0.76087 0.00000 0.00000 -0.00009 -0.00009 0.76077 A42 0.85166 0.00000 0.00000 0.00003 0.00003 0.85169 A43 0.85952 -0.00001 0.00000 -0.00022 -0.00022 0.85930 A44 1.46223 -0.00001 0.00000 -0.00007 -0.00007 1.46216 A45 2.28828 -0.00001 0.00000 -0.00064 -0.00064 2.28763 A46 0.76101 0.00000 0.00000 -0.00024 -0.00024 0.76077 A47 2.22312 -0.00001 0.00000 -0.00084 -0.00084 2.22228 A48 1.52114 -0.00002 0.00000 -0.00133 -0.00133 1.51981 A49 1.43410 0.00003 0.00000 0.00158 0.00158 1.43568 A50 1.49281 0.00000 0.00000 0.00017 0.00017 1.49298 A51 2.14014 0.00002 0.00000 0.00077 0.00077 2.14092 A52 2.07656 0.00001 0.00000 0.00051 0.00051 2.07707 A53 2.07497 -0.00002 0.00000 -0.00022 -0.00022 2.07474 A54 1.98640 0.00001 0.00000 0.00011 0.00011 1.98651 A55 0.93500 0.00000 0.00000 -0.00010 -0.00010 0.93489 A56 1.03787 0.00000 0.00000 -0.00026 -0.00026 1.03761 A57 1.67902 0.00001 0.00000 0.00041 0.00041 1.67943 A58 1.90905 0.00001 0.00000 0.00057 0.00057 1.90962 A59 1.03780 -0.00001 0.00000 -0.00019 -0.00019 1.03761 A60 1.67936 0.00001 0.00000 0.00008 0.00008 1.67943 A61 1.90815 0.00001 0.00000 0.00147 0.00147 1.90962 A62 0.95690 -0.00001 0.00000 -0.00039 -0.00039 0.95651 A63 1.86604 0.00001 0.00000 0.00036 0.00036 1.86640 A64 1.51364 0.00001 0.00000 0.00156 0.00156 1.51520 A65 1.86626 0.00000 0.00000 0.00014 0.00014 1.86640 A66 1.51471 0.00001 0.00000 0.00049 0.00049 1.51520 A67 2.10332 0.00001 0.00000 -0.00017 -0.00017 2.10314 A68 2.06244 0.00000 0.00000 0.00039 0.00039 2.06283 A69 2.06229 0.00000 0.00000 0.00053 0.00053 2.06283 A70 0.85167 0.00001 0.00000 0.00002 0.00002 0.85169 A71 0.85953 0.00000 0.00000 -0.00023 -0.00023 0.85930 A72 1.46255 -0.00001 0.00000 -0.00039 -0.00039 1.46216 A73 2.28880 -0.00002 0.00000 -0.00116 -0.00116 2.28763 A74 0.76087 0.00000 0.00000 -0.00009 -0.00009 0.76077 A75 2.22240 0.00000 0.00000 -0.00012 -0.00012 2.22228 A76 1.52064 -0.00002 0.00000 -0.00083 -0.00083 1.51981 A77 1.43533 0.00002 0.00000 0.00035 0.00035 1.43568 A78 1.49409 -0.00001 0.00000 -0.00111 -0.00111 1.49297 A79 2.14048 0.00002 0.00000 0.00044 0.00044 2.14092 A80 2.07664 0.00001 0.00000 0.00043 0.00043 2.07707 A81 2.07485 -0.00001 0.00000 -0.00010 -0.00010 2.07474 A82 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 D1 -3.10203 0.00000 0.00000 -0.00065 -0.00065 -3.10268 D2 -0.31793 0.00003 0.00000 0.00236 0.00236 -0.31557 D3 -2.33907 0.00001 0.00000 -0.00046 -0.00046 -2.33952 D4 -1.98315 0.00001 0.00000 -0.00069 -0.00069 -1.98384 D5 0.62624 0.00000 0.00000 -0.00121 -0.00121 0.62503 D6 -2.87285 0.00003 0.00000 0.00181 0.00181 -2.87104 D7 1.38920 0.00001 0.00000 -0.00101 -0.00101 1.38819 D8 1.74513 0.00001 0.00000 -0.00125 -0.00125 1.74388 D9 -0.76259 -0.00001 0.00000 -0.00057 -0.00057 -0.76316 D10 2.02151 0.00002 0.00000 0.00245 0.00245 2.02396 D11 0.00037 0.00000 0.00000 -0.00037 -0.00037 0.00000 D12 0.35630 0.00000 0.00000 -0.00061 -0.00061 0.35568 D13 -1.17271 -0.00002 0.00000 -0.00211 -0.00211 -1.17482 D14 1.61139 0.00001 0.00000 0.00091 0.00091 1.61230 D15 -0.40975 -0.00001 0.00000 -0.00191 -0.00191 -0.41166 D16 -0.05382 0.00000 0.00000 -0.00215 -0.00215 -0.05597 D17 0.39407 0.00000 0.00000 0.00027 0.00027 0.39434 D18 0.85297 0.00001 0.00000 0.00027 0.00027 0.85323 D19 -0.00072 0.00000 0.00000 0.00072 0.00072 0.00000 D20 2.14226 0.00001 0.00000 0.00172 0.00172 2.14397 D21 2.54892 0.00001 0.00000 0.00098 0.00098 2.54989 D22 3.00782 0.00001 0.00000 0.00097 0.00097 3.00879 D23 2.15413 0.00000 0.00000 0.00142 0.00142 2.15555 D24 -1.98608 0.00001 0.00000 0.00242 0.00242 -1.98366 D25 3.10082 0.00000 0.00000 -0.00152 -0.00152 3.09930 D26 -2.72347 0.00000 0.00000 -0.00152 -0.00152 -2.72499 D27 2.70604 -0.00001 0.00000 -0.00107 -0.00107 2.70496 D28 -1.43418 0.00001 0.00000 -0.00007 -0.00007 -1.43425 D29 2.07225 0.00000 0.00000 -0.00128 -0.00128 2.07097 D30 2.53115 0.00000 0.00000 -0.00129 -0.00129 2.52986 D31 1.67747 -0.00001 0.00000 -0.00084 -0.00084 1.67663 D32 -2.46274 0.00001 0.00000 0.00016 0.00016 -2.46258 D33 3.10337 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