Entering Link 1 = C:\G09W\l1.exe PID= 3480. 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 29-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\Hexdiene chair + boat\chair TS opt 222.chk -------------------------------------------------- # opt=(ts,modredundant) hf/3-21g geom=connectivity -------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(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 222 ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.06768 -1.20875 -0.25392 C -1.44126 0.00251 0.30549 H -1.36025 -2.12892 0.21707 H -0.90178 -1.27536 -1.31204 C -1.07835 1.20741 -0.2533 H -1.80387 0.00068 1.31854 H -1.35899 2.12962 0.22056 H -0.89333 1.2751 -1.30773 C 1.07909 1.20674 0.25323 C 1.44155 0.00162 -0.30544 H 1.36036 2.12884 -0.22046 H 0.89372 1.27445 1.30759 C 1.06665 -1.20933 0.25386 H 1.80481 -0.00047 -1.31825 H 1.35919 -2.12971 -0.21672 H 0.9001 -1.27547 1.3119 The following ModRedundant input section has been read: B 1 13 D B 5 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3855 estimate D2E/DX2 ! ! R2 R(1,3) 1.0743 estimate D2E/DX2 ! ! R3 R(1,4) 1.0731 estimate D2E/DX2 ! ! R4 R(1,10) 2.7864 estimate D2E/DX2 ! ! R5 R(1,13) 2.1939 calc D2E/DXDY, step= 0.0026 ! ! R6 R(1,15) 2.596 estimate D2E/DX2 ! ! R7 R(1,16) 2.5156 estimate D2E/DX2 ! ! R8 R(2,5) 1.3769 estimate D2E/DX2 ! ! R9 R(2,6) 1.076 estimate D2E/DX2 ! ! R10 R(2,9) 2.7938 estimate D2E/DX2 ! ! R11 R(2,12) 2.8415 estimate D2E/DX2 ! ! R12 R(2,13) 2.7858 estimate D2E/DX2 ! ! R13 R(2,16) 2.851 estimate D2E/DX2 ! ! R14 R(3,13) 2.5955 estimate D2E/DX2 ! ! R15 R(4,13) 2.5162 estimate D2E/DX2 ! ! R16 R(5,7) 1.0741 estimate D2E/DX2 ! ! R17 R(5,8) 1.0727 estimate D2E/DX2 ! ! R18 R(5,9) 2.2161 calc D2E/DXDY, step= 0.0026 ! ! R19 R(5,10) 2.794 estimate D2E/DX2 ! ! R20 R(5,11) 2.6072 estimate D2E/DX2 ! ! R21 R(5,12) 2.5159 estimate D2E/DX2 ! ! R22 R(7,9) 2.6071 estimate D2E/DX2 ! ! R23 R(8,9) 2.5163 estimate D2E/DX2 ! ! R24 R(8,10) 2.8422 estimate D2E/DX2 ! ! R25 R(9,10) 1.3769 estimate D2E/DX2 ! ! R26 R(9,11) 1.0741 estimate D2E/DX2 ! ! R27 R(9,12) 1.0727 estimate D2E/DX2 ! ! R28 R(10,13) 1.3856 estimate D2E/DX2 ! ! R29 R(10,14) 1.076 estimate D2E/DX2 ! ! R30 R(13,15) 1.0743 estimate D2E/DX2 ! ! R31 R(13,16) 1.0731 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8911 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.6082 estimate D2E/DX2 ! ! A3 A(2,1,10) 82.5608 estimate D2E/DX2 ! ! A4 A(2,1,15) 123.8088 estimate D2E/DX2 ! ! A5 A(3,1,4) 114.9116 estimate D2E/DX2 ! ! A6 A(3,1,10) 128.7126 estimate D2E/DX2 ! ! A7 A(3,1,15) 86.8153 estimate D2E/DX2 ! ! A8 A(3,1,16) 85.2634 estimate D2E/DX2 ! ! A9 A(4,1,10) 82.5024 estimate D2E/DX2 ! ! A10 A(4,1,15) 81.2332 estimate D2E/DX2 ! ! A11 A(4,1,16) 119.4172 estimate D2E/DX2 ! ! A12 A(10,1,15) 46.5679 estimate D2E/DX2 ! ! A13 A(10,1,16) 47.0477 estimate D2E/DX2 ! ! A14 A(15,1,16) 41.4455 estimate D2E/DX2 ! ! A15 A(1,2,5) 122.0129 estimate D2E/DX2 ! ! A16 A(1,2,6) 118.0033 estimate D2E/DX2 ! ! A17 A(1,2,9) 97.2403 estimate D2E/DX2 ! ! A18 A(1,2,12) 108.189 estimate D2E/DX2 ! ! A19 A(5,2,6) 118.1915 estimate D2E/DX2 ! ! A20 A(5,2,13) 97.8087 estimate D2E/DX2 ! ! A21 A(5,2,16) 108.6071 estimate D2E/DX2 ! ! A22 A(6,2,9) 108.8058 estimate D2E/DX2 ! ! A23 A(6,2,12) 86.8845 estimate D2E/DX2 ! ! A24 A(6,2,13) 108.6682 estimate D2E/DX2 ! ! A25 A(6,2,16) 86.7693 estimate D2E/DX2 ! ! A26 A(9,2,13) 51.3191 estimate D2E/DX2 ! ! A27 A(9,2,16) 57.2443 estimate D2E/DX2 ! ! A28 A(12,2,13) 57.4179 estimate D2E/DX2 ! ! A29 A(12,2,16) 53.2238 estimate D2E/DX2 ! ! A30 A(2,5,7) 120.2267 estimate D2E/DX2 ! ! A31 A(2,5,8) 119.9757 estimate D2E/DX2 ! ! A32 A(2,5,10) 82.3934 estimate D2E/DX2 ! ! A33 A(2,5,11) 123.4161 estimate D2E/DX2 ! ! A34 A(7,5,8) 115.1209 estimate D2E/DX2 ! ! A35 A(7,5,10) 127.9081 estimate D2E/DX2 ! ! A36 A(7,5,11) 86.2964 estimate D2E/DX2 ! ! A37 A(7,5,12) 84.7345 estimate D2E/DX2 ! ! A38 A(8,5,11) 80.1391 estimate D2E/DX2 ! ! A39 A(8,5,12) 118.2272 estimate D2E/DX2 ! ! A40 A(10,5,11) 46.3025 estimate D2E/DX2 ! ! A41 A(10,5,12) 46.8545 estimate D2E/DX2 ! ! A42 A(11,5,12) 41.3738 estimate D2E/DX2 ! ! A43 A(2,9,7) 46.3041 estimate D2E/DX2 ! ! A44 A(2,9,8) 46.8558 estimate D2E/DX2 ! ! A45 A(2,9,10) 82.4032 estimate D2E/DX2 ! ! A46 A(2,9,11) 127.9164 estimate D2E/DX2 ! ! A47 A(7,9,8) 41.372 estimate D2E/DX2 ! ! A48 A(7,9,10) 123.43 estimate D2E/DX2 ! ! A49 A(7,9,11) 86.3 estimate D2E/DX2 ! ! A50 A(7,9,12) 80.1172 estimate D2E/DX2 ! ! A51 A(8,9,11) 84.7423 estimate D2E/DX2 ! ! A52 A(8,9,12) 118.2016 estimate D2E/DX2 ! ! A53 A(10,9,11) 120.232 estimate D2E/DX2 ! ! A54 A(10,9,12) 119.9714 estimate D2E/DX2 ! ! A55 A(11,9,12) 115.121 estimate D2E/DX2 ! ! A56 A(1,10,5) 51.3131 estimate D2E/DX2 ! ! A57 A(1,10,8) 57.4086 estimate D2E/DX2 ! ! A58 A(1,10,9) 97.7955 estimate D2E/DX2 ! ! A59 A(1,10,14) 108.6984 estimate D2E/DX2 ! ! A60 A(5,10,13) 97.2162 estimate D2E/DX2 ! ! A61 A(5,10,14) 108.8375 estimate D2E/DX2 ! ! A62 A(8,10,13) 108.16 estimate D2E/DX2 ! ! A63 A(8,10,14) 86.9203 estimate D2E/DX2 ! ! A64 A(9,10,13) 122.0012 estimate D2E/DX2 ! ! A65 A(9,10,14) 118.1966 estimate D2E/DX2 ! ! A66 A(13,10,14) 118.0096 estimate D2E/DX2 ! ! A67 A(2,13,3) 46.5783 estimate D2E/DX2 ! ! A68 A(2,13,4) 47.0533 estimate D2E/DX2 ! ! A69 A(2,13,10) 82.5814 estimate D2E/DX2 ! ! A70 A(2,13,15) 128.751 estimate D2E/DX2 ! ! A71 A(3,13,4) 41.4443 estimate D2E/DX2 ! ! A72 A(3,13,10) 123.8433 estimate D2E/DX2 ! ! A73 A(3,13,15) 86.8398 estimate D2E/DX2 ! ! A74 A(3,13,16) 81.2005 estimate D2E/DX2 ! ! A75 A(4,13,10) 89.0485 estimate D2E/DX2 ! ! A76 A(4,13,15) 85.2933 estimate D2E/DX2 ! ! A77 A(4,13,16) 119.3777 estimate D2E/DX2 ! ! A78 A(10,13,15) 119.8848 estimate D2E/DX2 ! ! A79 A(10,13,16) 119.5947 estimate D2E/DX2 ! ! A80 A(15,13,16) 114.9192 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 179.295 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 14.8261 estimate D2E/DX2 ! ! D3 D(3,1,2,9) 130.6497 estimate D2E/DX2 ! ! D4 D(3,1,2,12) 111.1376 estimate D2E/DX2 ! ! D5 D(4,1,2,5) -28.3954 estimate D2E/DX2 ! ! D6 D(4,1,2,6) 167.1357 estimate D2E/DX2 ! ! D7 D(4,1,2,9) -77.0407 estimate D2E/DX2 ! ! D8 D(4,1,2,12) -96.5528 estimate D2E/DX2 ! ! D9 D(10,1,2,5) 48.569 estimate D2E/DX2 ! ! D10 D(10,1,2,6) -115.8999 estimate D2E/DX2 ! ! D11 D(10,1,2,9) -0.0763 estimate D2E/DX2 ! ! D12 D(10,1,2,12) -19.5884 estimate D2E/DX2 ! ! D13 D(15,1,2,5) 71.3674 estimate D2E/DX2 ! ! D14 D(15,1,2,6) -93.1016 estimate D2E/DX2 ! ! D15 D(15,1,2,9) 22.7221 estimate D2E/DX2 ! ! D16 D(15,1,2,12) 3.2099 estimate D2E/DX2 ! ! D17 D(2,1,10,5) -23.6627 estimate D2E/DX2 ! ! D18 D(2,1,10,8) -49.6802 estimate D2E/DX2 ! ! D19 D(2,1,10,9) 0.155 estimate D2E/DX2 ! ! D20 D(2,1,10,14) -123.1993 estimate D2E/DX2 ! ! D21 D(3,1,10,5) -146.3082 estimate D2E/DX2 ! ! D22 D(3,1,10,8) -172.3257 estimate D2E/DX2 ! ! D23 D(3,1,10,9) -122.4905 estimate D2E/DX2 ! ! D24 D(3,1,10,14) 114.1552 estimate D2E/DX2 ! ! D25 D(4,1,10,5) 97.6523 estimate D2E/DX2 ! ! D26 D(4,1,10,8) 71.6348 estimate D2E/DX2 ! ! D27 D(4,1,10,9) 121.47 estimate D2E/DX2 ! ! D28 D(4,1,10,14) -1.8843 estimate D2E/DX2 ! ! D29 D(15,1,10,5) -177.3441 estimate D2E/DX2 ! ! D30 D(15,1,10,8) 156.6384 estimate D2E/DX2 ! ! D31 D(15,1,10,9) -153.5264 estimate D2E/DX2 ! ! D32 D(15,1,10,14) 83.1193 estimate D2E/DX2 ! ! D33 D(16,1,10,5) -119.2775 estimate D2E/DX2 ! ! D34 D(16,1,10,8) -145.295 estimate D2E/DX2 ! ! D35 D(16,1,10,9) -95.4598 estimate D2E/DX2 ! ! D36 D(16,1,10,14) 141.1859 estimate D2E/DX2 ! ! D37 D(1,2,5,7) -178.1769 estimate D2E/DX2 ! ! D38 D(1,2,5,8) 27.2334 estimate D2E/DX2 ! ! D39 D(1,2,5,10) -48.4165 estimate D2E/DX2 ! ! D40 D(1,2,5,11) -71.0284 estimate D2E/DX2 ! ! D41 D(6,2,5,7) -13.7359 estimate D2E/DX2 ! ! D42 D(6,2,5,8) -168.3256 estimate D2E/DX2 ! ! D43 D(6,2,5,10) 116.0245 estimate D2E/DX2 ! ! D44 D(6,2,5,11) 93.4125 estimate D2E/DX2 ! ! D45 D(13,2,5,7) -129.8445 estimate D2E/DX2 ! ! D46 D(13,2,5,8) 75.5658 estimate D2E/DX2 ! ! D47 D(13,2,5,10) -0.0842 estimate D2E/DX2 ! ! D48 D(13,2,5,11) -22.6961 estimate D2E/DX2 ! ! D49 D(16,2,5,7) -110.2236 estimate D2E/DX2 ! ! D50 D(16,2,5,8) 95.1867 estimate D2E/DX2 ! ! D51 D(16,2,5,10) 19.5368 estimate D2E/DX2 ! ! D52 D(16,2,5,11) -3.0752 estimate D2E/DX2 ! ! D53 D(1,2,9,7) 153.8115 estimate D2E/DX2 ! ! D54 D(1,2,9,8) 95.6152 estimate D2E/DX2 ! ! D55 D(1,2,9,10) 0.1545 estimate D2E/DX2 ! ! D56 D(1,2,9,11) 122.8375 estimate D2E/DX2 ! ! D57 D(6,2,9,7) -83.2833 estimate D2E/DX2 ! ! D58 D(6,2,9,8) -141.4796 estimate D2E/DX2 ! ! D59 D(6,2,9,10) 123.0597 estimate D2E/DX2 ! ! D60 D(6,2,9,11) -114.2573 estimate D2E/DX2 ! ! D61 D(13,2,9,7) 177.4797 estimate D2E/DX2 ! ! D62 D(13,2,9,8) 119.2834 estimate D2E/DX2 ! ! D63 D(13,2,9,10) 23.8227 estimate D2E/DX2 ! ! D64 D(13,2,9,11) 146.5057 estimate D2E/DX2 ! ! D65 D(16,2,9,7) -156.4324 estimate D2E/DX2 ! ! D66 D(16,2,9,8) 145.3713 estimate D2E/DX2 ! ! D67 D(16,2,9,10) 49.9106 estimate D2E/DX2 ! ! D68 D(16,2,9,11) 172.5936 estimate D2E/DX2 ! ! D69 D(5,2,13,3) -153.5293 estimate D2E/DX2 ! ! D70 D(5,2,13,4) -95.4726 estimate D2E/DX2 ! ! D71 D(5,2,13,10) 0.1697 estimate D2E/DX2 ! ! D72 D(5,2,13,15) -122.4992 estimate D2E/DX2 ! ! D73 D(6,2,13,3) 83.1273 estimate D2E/DX2 ! ! D74 D(6,2,13,4) 141.184 estimate D2E/DX2 ! ! D75 D(6,2,13,10) -123.1737 estimate D2E/DX2 ! ! D76 D(6,2,13,15) 114.1575 estimate D2E/DX2 ! ! D77 D(9,2,13,3) -177.3532 estimate D2E/DX2 ! ! D78 D(9,2,13,4) -119.2965 estimate D2E/DX2 ! ! D79 D(9,2,13,10) -23.6542 estimate D2E/DX2 ! ! D80 D(9,2,13,15) -146.3231 estimate D2E/DX2 ! ! D81 D(12,2,13,3) 156.6279 estimate D2E/DX2 ! ! D82 D(12,2,13,4) -145.3154 estimate D2E/DX2 ! ! D83 D(12,2,13,10) -49.6732 estimate D2E/DX2 ! ! D84 D(12,2,13,15) -172.342 estimate D2E/DX2 ! ! D85 D(13,2,16,1) -53.9528 estimate D2E/DX2 ! ! D86 D(2,5,10,1) 23.8304 estimate D2E/DX2 ! ! D87 D(2,5,10,13) 0.169 estimate D2E/DX2 ! ! D88 D(2,5,10,14) 123.0813 estimate D2E/DX2 ! ! D89 D(7,5,10,1) 146.4953 estimate D2E/DX2 ! ! D90 D(7,5,10,13) 122.834 estimate D2E/DX2 ! ! D91 D(7,5,10,14) -114.2538 estimate D2E/DX2 ! ! D92 D(11,5,10,1) 177.4782 estimate D2E/DX2 ! ! D93 D(11,5,10,13) 153.8169 estimate D2E/DX2 ! ! D94 D(11,5,10,14) -83.2708 estimate D2E/DX2 ! ! D95 D(12,5,10,1) 119.2778 estimate D2E/DX2 ! ! D96 D(12,5,10,13) 95.6164 estimate D2E/DX2 ! ! D97 D(12,5,10,14) -141.4713 estimate D2E/DX2 ! ! D98 D(9,5,12,2) -115.5222 estimate D2E/DX2 ! ! D99 D(5,8,9,10) 115.5207 estimate D2E/DX2 ! ! D100 D(2,9,10,1) -0.0769 estimate D2E/DX2 ! ! D101 D(2,9,10,13) -48.3799 estimate D2E/DX2 ! ! D102 D(2,9,10,14) 116.0616 estimate D2E/DX2 ! ! D103 D(7,9,10,1) -22.6856 estimate D2E/DX2 ! ! D104 D(7,9,10,13) -70.9886 estimate D2E/DX2 ! ! D105 D(7,9,10,14) 93.4529 estimate D2E/DX2 ! ! D106 D(11,9,10,1) -129.8552 estimate D2E/DX2 ! ! D107 D(11,9,10,13) -178.1582 estimate D2E/DX2 ! ! D108 D(11,9,10,14) -13.7167 estimate D2E/DX2 ! ! D109 D(12,9,10,1) 75.5522 estimate D2E/DX2 ! ! D110 D(12,9,10,13) 27.2492 estimate D2E/DX2 ! ! D111 D(12,9,10,14) -168.3093 estimate D2E/DX2 ! ! D112 D(5,10,13,2) -0.0835 estimate D2E/DX2 ! ! D113 D(5,10,13,3) 22.7139 estimate D2E/DX2 ! ! D114 D(5,10,13,4) 46.6808 estimate D2E/DX2 ! ! D115 D(5,10,13,15) 130.6999 estimate D2E/DX2 ! ! D116 D(5,10,13,16) -77.0168 estimate D2E/DX2 ! ! D117 D(8,10,13,2) -19.5917 estimate D2E/DX2 ! ! D118 D(8,10,13,3) 3.2056 estimate D2E/DX2 ! ! D119 D(8,10,13,4) 27.1726 estimate D2E/DX2 ! ! D120 D(8,10,13,15) 111.1917 estimate D2E/DX2 ! ! D121 D(8,10,13,16) -96.525 estimate D2E/DX2 ! ! D122 D(9,10,13,2) 48.5372 estimate D2E/DX2 ! ! D123 D(9,10,13,3) 71.3346 estimate D2E/DX2 ! ! D124 D(9,10,13,4) 95.3015 estimate D2E/DX2 ! ! D125 D(9,10,13,15) 179.3206 estimate D2E/DX2 ! ! D126 D(9,10,13,16) -28.3961 estimate D2E/DX2 ! ! D127 D(14,10,13,2) -115.932 estimate D2E/DX2 ! ! D128 D(14,10,13,3) -93.1347 estimate D2E/DX2 ! ! D129 D(14,10,13,4) -69.1678 estimate D2E/DX2 ! ! D130 D(14,10,13,15) 14.8514 estimate D2E/DX2 ! ! D131 D(14,10,13,16) 167.1346 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 -1.067679 -1.208745 -0.253924 2 6 0 -1.441259 0.002511 0.305491 3 1 0 -1.360253 -2.128924 0.217070 4 1 0 -0.901781 -1.275357 -1.312040 5 6 0 -1.078346 1.207410 -0.253304 6 1 0 -1.803866 0.000684 1.318541 7 1 0 -1.358995 2.129624 0.220555 8 1 0 -0.893329 1.275105 -1.307725 9 6 0 1.079094 1.206739 0.253234 10 6 0 1.441547 0.001617 -0.305438 11 1 0 1.360362 2.128842 -0.220458 12 1 0 0.893724 1.274451 1.307588 13 6 0 1.066648 -1.209327 0.253864 14 1 0 1.804807 -0.000471 -1.318247 15 1 0 1.359194 -2.129714 -0.216720 16 1 0 0.900102 -1.275469 1.311897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385514 0.000000 3 H 1.074320 2.134806 0.000000 4 H 1.073112 2.130819 1.810235 0.000000 5 C 2.416180 1.376858 3.381102 2.704853 0.000000 6 H 2.115971 1.075992 2.438290 3.059737 2.110276 7 H 3.384480 2.130397 4.258549 3.761886 1.074143 8 H 2.703777 2.126544 3.759047 2.550479 1.072669 9 C 3.271148 2.793756 4.132598 3.540445 2.216106 10 C 2.786368 2.946830 3.558413 2.852209 2.794015 11 H 4.127468 3.556260 5.071661 4.230533 2.607184 12 H 3.528694 2.841509 4.225234 4.072814 2.515936 13 C 2.193901 2.785824 2.595546 2.516174 3.270908 14 H 3.293006 3.629529 4.111583 2.991821 3.302371 15 H 2.596012 3.558318 2.753827 2.653613 4.132715 16 H 2.515632 2.850975 2.652590 3.183053 3.539604 6 7 8 9 10 6 H 0.000000 7 H 2.436364 0.000000 8 H 3.057859 1.811819 0.000000 9 C 3.301652 2.607117 2.516291 0.000000 10 C 3.629052 3.556420 2.842182 1.376883 0.000000 11 H 4.112166 2.754885 2.643887 1.074136 2.130469 12 H 2.983218 2.643426 3.167558 1.072665 2.126517 13 C 3.292038 4.127160 3.528806 2.416098 1.385552 14 H 4.469360 4.112768 2.984484 2.110349 1.075985 15 H 4.111030 5.071659 4.225748 3.381011 2.134766 16 H 2.989991 4.229563 4.072375 2.704470 2.130700 11 12 13 14 15 11 H 0.000000 12 H 1.811811 0.000000 13 C 3.384467 2.703588 0.000000 14 H 2.436524 3.057861 2.116068 0.000000 15 H 4.258558 3.758792 1.074311 2.438362 0.000000 16 H 3.761553 2.549931 1.073101 3.059700 1.810296 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 1.067679 1.208745 -0.253924 2 6 0 1.441259 -0.002511 0.305491 3 1 0 1.360253 2.128924 0.217070 4 1 0 0.901781 1.275357 -1.312040 5 6 0 1.078346 -1.207410 -0.253304 6 1 0 1.803866 -0.000684 1.318541 7 1 0 1.358995 -2.129624 0.220555 8 1 0 0.893329 -1.275105 -1.307725 9 6 0 -1.079094 -1.206739 0.253234 10 6 0 -1.441547 -0.001617 -0.305438 11 1 0 -1.360362 -2.128842 -0.220458 12 1 0 -0.893724 -1.274451 1.307588 13 6 0 -1.066648 1.209327 0.253864 14 1 0 -1.804807 0.000471 -1.318247 15 1 0 -1.359194 2.129714 -0.216720 16 1 0 -0.900102 1.275469 1.311897 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5608969 3.6536437 2.3259280 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 227.6041835533 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) = -231.615035795 A.U. after 12 cycles Convg = 0.2899D-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 -- -11.17112 -11.17038 -11.16927 -11.16860 -11.15300 Alpha occ. eigenvalues -- -11.15298 -1.08930 -1.03963 -0.93972 -0.87961 Alpha occ. eigenvalues -- -0.75799 -0.74719 -0.65309 -0.63704 -0.60326 Alpha occ. eigenvalues -- -0.57902 -0.52962 -0.51273 -0.50407 -0.49604 Alpha occ. eigenvalues -- -0.47954 -0.30334 -0.29977 Alpha virt. eigenvalues -- 0.15695 0.16958 0.28182 0.28799 0.31325 Alpha virt. eigenvalues -- 0.31923 0.32719 0.32981 0.37695 0.38180 Alpha virt. eigenvalues -- 0.38743 0.38750 0.41741 0.53967 0.53992 Alpha virt. eigenvalues -- 0.58260 0.58661 0.87494 0.88049 0.88605 Alpha virt. eigenvalues -- 0.93205 0.98227 0.99707 1.06159 1.07140 Alpha virt. eigenvalues -- 1.07210 1.08308 1.11595 1.13271 1.18246 Alpha virt. eigenvalues -- 1.24231 1.30021 1.30351 1.31641 1.33900 Alpha virt. eigenvalues -- 1.34749 1.38106 1.40382 1.41067 1.43297 Alpha virt. eigenvalues -- 1.46203 1.51098 1.60763 1.64697 1.65710 Alpha virt. eigenvalues -- 1.75769 1.86163 1.97162 2.23192 2.26133 Alpha virt. eigenvalues -- 2.65911 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.302466 0.434075 0.389390 0.396524 -0.105827 -0.040696 2 C 0.434075 5.272124 -0.045932 -0.051569 0.448469 0.405841 3 H 0.389390 -0.045932 0.471613 -0.023673 0.003073 -0.002131 4 H 0.396524 -0.051569 -0.023673 0.470479 0.000643 0.002186 5 C -0.105827 0.448469 0.003073 0.000643 5.302699 -0.041028 6 H -0.040696 0.405841 -0.002131 0.002186 -0.041028 0.464073 7 H 0.003039 -0.046353 -0.000058 -0.000016 0.390086 -0.002136 8 H 0.000531 -0.051799 -0.000015 0.001810 0.397661 0.002199 9 C -0.016765 -0.035111 0.000125 0.000320 0.086342 0.000103 10 C -0.036534 -0.038027 0.000517 -0.003575 -0.035084 0.000026 11 H 0.000118 0.000488 0.000000 -0.000005 -0.005972 -0.000007 12 H 0.000314 -0.003781 -0.000005 0.000002 -0.011340 0.000266 13 C 0.106527 -0.036597 -0.007015 -0.011955 -0.016770 0.000159 14 H 0.000158 0.000025 -0.000007 0.000258 0.000104 0.000003 15 H -0.007006 0.000517 -0.000031 -0.000228 0.000125 -0.000007 16 H -0.011988 -0.003589 -0.000228 0.000518 0.000322 0.000259 7 8 9 10 11 12 1 C 0.003039 0.000531 -0.016765 -0.036534 0.000118 0.000314 2 C -0.046353 -0.051799 -0.035111 -0.038027 0.000488 -0.003781 3 H -0.000058 -0.000015 0.000125 0.000517 0.000000 -0.000005 4 H -0.000016 0.001810 0.000320 -0.003575 -0.000005 0.000002 5 C 0.390086 0.397661 0.086342 -0.035084 -0.005972 -0.011340 6 H -0.002136 0.002199 0.000103 0.000026 -0.000007 0.000266 7 H 0.470332 -0.023560 -0.005979 0.000488 -0.000054 -0.000249 8 H -0.023560 0.468702 -0.011321 -0.003769 -0.000249 0.000510 9 C -0.005979 -0.011321 5.302702 0.448467 0.390083 0.397670 10 C 0.000488 -0.003769 0.448467 5.272089 -0.046338 -0.051807 11 H -0.000054 -0.000249 0.390083 -0.046338 0.470316 -0.023562 12 H -0.000249 0.000510 0.397670 -0.051807 -0.023562 0.468727 13 C 0.000118 0.000315 -0.105851 0.434064 0.003039 0.000530 14 H -0.000007 0.000264 -0.041017 0.405838 -0.002134 0.002199 15 H 0.000000 -0.000005 0.003074 -0.045930 -0.000058 -0.000015 16 H -0.000005 0.000002 0.000645 -0.051596 -0.000016 0.001811 13 14 15 16 1 C 0.106527 0.000158 -0.007006 -0.011988 2 C -0.036597 0.000025 0.000517 -0.003589 3 H -0.007015 -0.000007 -0.000031 -0.000228 4 H -0.011955 0.000258 -0.000228 0.000518 5 C -0.016770 0.000104 0.000125 0.000322 6 H 0.000159 0.000003 -0.000007 0.000259 7 H 0.000118 -0.000007 0.000000 -0.000005 8 H 0.000315 0.000264 -0.000005 0.000002 9 C -0.105851 -0.041017 0.003074 0.000645 10 C 0.434064 0.405838 -0.045930 -0.051596 11 H 0.003039 -0.002134 -0.000058 -0.000016 12 H 0.000530 0.002199 -0.000015 0.001811 13 C 5.302500 -0.040683 0.389396 0.396536 14 H -0.040683 0.464051 -0.002131 0.002186 15 H 0.389396 -0.002131 0.471608 -0.023666 16 H 0.396536 0.002186 -0.023666 0.470526 Mulliken atomic charges: 1 1 C -0.414328 2 C -0.248780 3 H 0.214378 4 H 0.218282 5 C -0.413504 6 H 0.210889 7 H 0.214353 8 H 0.218725 9 C -0.413488 10 C -0.248827 11 H 0.214351 12 H 0.218730 13 C -0.414314 14 H 0.210893 15 H 0.214357 16 H 0.218283 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018332 2 C -0.037891 5 C 0.019574 9 C 0.019593 10 C -0.037934 13 C 0.018326 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 595.4232 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0018 Z= 0.0001 Tot= 0.0018 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9635 YY= -35.6224 ZZ= -36.6035 XY= 0.0026 XZ= 1.9049 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2337 YY= 3.1074 ZZ= 2.1263 XY= 0.0026 XZ= 1.9049 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0051 YYY= -0.1942 ZZZ= -0.0002 XYY= -0.0001 XXY= 0.2015 XXZ= -0.0060 XZZ= 0.0028 YZZ= -0.0164 YYZ= -0.0003 XYZ= -0.0438 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -443.0471 YYYY= -307.7741 ZZZZ= -87.1010 XXXY= 0.0168 XXXZ= 13.5976 YYYX= 0.0043 YYYZ= -0.0034 ZZZX= 2.5974 ZZZY= -0.0019 XXYY= -116.5809 XXZZ= -78.9103 YYZZ= -68.7612 XXYZ= -0.0029 YYXZ= 4.1326 ZZXY= 0.0021 N-N= 2.276041835533D+02 E-N=-9.934788486531D+02 KE= 2.311130117572D+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 0.014345239 -0.000052779 0.003416148 2 6 -0.000014288 -0.000011005 -0.000004019 3 1 -0.000036487 0.000019328 -0.000006018 4 1 0.000006250 0.000032035 0.000009985 5 6 0.008189606 0.000009904 0.001904811 6 1 0.000012052 0.000022389 0.000005141 7 1 -0.000012636 -0.000015665 0.000004844 8 1 0.000022820 -0.000006441 0.000002110 9 6 -0.008192690 0.000006989 -0.001909980 10 6 -0.000049563 -0.000008296 0.000010130 11 1 0.000023436 -0.000014274 -0.000006898 12 1 -0.000014691 0.000000672 -0.000000572 13 6 -0.014279573 -0.000010952 -0.003422849 14 1 -0.000018168 0.000020535 -0.000007715 15 1 0.000008372 0.000001561 0.000007485 16 1 0.000010320 0.000006000 -0.000002603 ------------------------------------------------------------------- Cartesian Forces: Max 0.014345239 RMS 0.003459759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003043432 RMS 0.000497595 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00007016 RMS(Int)= 0.00028639 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067400 -1.208777 -0.253893 2 6 0 -1.441196 0.002551 0.305517 3 1 0 -1.360130 -2.129050 0.217141 4 1 0 -0.901611 -1.275386 -1.312091 5 6 0 -1.078349 1.207471 -0.253307 6 1 0 -1.803813 0.000715 1.318564 7 1 0 -1.359017 2.129684 0.220540 8 1 0 -0.893343 1.275159 -1.307746 9 6 0 1.079086 1.206796 0.253233 10 6 0 1.441468 0.001641 -0.305469 11 1 0 1.360374 2.128896 -0.220451 12 1 0 0.893730 1.274504 1.307606 13 6 0 1.066381 -1.209374 0.253834 14 1 0 1.804736 -0.000451 -1.318275 15 1 0 1.359080 -2.129849 -0.216790 16 1 0 0.899976 -1.275555 1.311972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385632 0.000000 3 H 1.074460 2.134971 0.000000 4 H 1.073176 2.130946 1.810395 0.000000 5 C 2.416272 1.376872 3.381285 2.704965 0.000000 6 H 2.116080 1.075992 2.438419 3.059861 2.110293 7 H 3.384589 2.130415 4.258735 3.762005 1.074143 8 H 2.703857 2.126569 3.759230 2.550562 1.072684 9 C 3.271020 2.793700 4.132668 3.540428 2.216102 10 C 2.786071 2.946703 3.558358 2.852035 2.793962 11 H 4.127380 3.556232 5.071758 4.230531 2.607197 12 H 3.528596 2.841466 4.225302 4.072837 2.515957 13 C 2.193355 2.785566 2.595208 2.515845 3.270810 14 H 3.292738 3.629433 4.111546 2.991624 3.302334 15 H 2.595680 3.558297 2.753615 2.653397 4.132807 16 H 2.515345 2.850894 2.652392 3.182990 3.539673 6 7 8 9 10 6 H 0.000000 7 H 2.436392 0.000000 8 H 3.057886 1.811829 0.000000 9 C 3.301616 2.607132 2.516308 0.000000 10 C 3.628958 3.556399 2.842139 1.376906 0.000000 11 H 4.112153 2.754917 2.643921 1.074136 2.130497 12 H 2.983186 2.643467 3.167602 1.072681 2.126549 13 C 3.291805 4.127103 3.528734 2.416204 1.385665 14 H 4.469289 4.112756 2.984446 2.110368 1.075985 15 H 4.111023 5.071778 4.225834 3.381201 2.134924 16 H 2.989881 4.229649 4.072476 2.704640 2.130859 11 12 13 14 15 11 H 0.000000 12 H 1.811823 0.000000 13 C 3.384587 2.703681 0.000000 14 H 2.436553 3.057891 2.116174 0.000000 15 H 4.258747 3.758983 1.074446 2.438487 0.000000 16 H 3.761725 2.550070 1.073185 3.059850 1.810444 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 1.067323 1.208854 -0.253892 2 6 0 1.441195 -0.002450 0.305518 3 1 0 1.359995 2.129146 0.217141 4 1 0 0.901530 1.275453 -1.312090 5 6 0 1.078422 -1.207392 -0.253306 6 1 0 1.803812 -0.000592 1.318564 7 1 0 1.359149 -2.129588 0.220541 8 1 0 0.893421 -1.275092 -1.307745 9 6 0 -1.079012 -1.206852 0.253234 10 6 0 -1.441470 -0.001720 -0.305468 11 1 0 -1.360243 -2.128970 -0.220450 12 1 0 -0.893652 -1.274548 1.307607 13 6 0 -1.066458 1.209319 0.253835 14 1 0 -1.804737 0.000349 -1.318275 15 1 0 -1.359214 2.129776 -0.216790 16 1 0 -0.900057 1.275511 1.311973 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5605419 3.6541680 2.3260643 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 227.6039735782 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) = -231.615050987 A.U. after 8 cycles Convg = 0.4689D-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 0.014362677 -0.000103407 0.003444964 2 6 0.000001656 0.000022323 -0.000048511 3 1 -0.000010631 0.000106502 -0.000055510 4 1 -0.000012964 0.000032888 0.000054379 5 6 0.008113808 -0.000058888 0.001909646 6 1 0.000013240 0.000019524 0.000003391 7 1 -0.000009715 -0.000015912 0.000008667 8 1 0.000030492 -0.000007510 0.000016327 9 6 -0.008115566 -0.000070103 -0.001916999 10 6 -0.000062278 0.000037711 0.000059551 11 1 0.000020601 -0.000015119 -0.000010898 12 1 -0.000021984 -0.000000436 -0.000015547 13 6 -0.014302561 -0.000062623 -0.003433694 14 1 -0.000020190 0.000016970 -0.000006346 15 1 -0.000016547 0.000085425 0.000052217 16 1 0.000029961 0.000012655 -0.000061636 ------------------------------------------------------------------- Cartesian Forces: Max 0.014362677 RMS 0.003456874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003033181 RMS 0.000494941 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00007039 RMS(Int)= 0.00028546 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067674 -1.208810 -0.253927 2 6 0 -1.441197 0.002475 0.305519 3 1 0 -1.360267 -2.128985 0.217060 4 1 0 -0.901773 -1.275425 -1.312050 5 6 0 -1.078074 1.207464 -0.253285 6 1 0 -1.803810 0.000653 1.318567 7 1 0 -1.358880 2.129766 0.220625 8 1 0 -0.893204 1.275191 -1.307808 9 6 0 1.078802 1.206773 0.253208 10 6 0 1.441473 0.001577 -0.305469 11 1 0 1.360251 2.128967 -0.220518 12 1 0 0.893611 1.274513 1.307664 13 6 0 1.066647 -1.209387 0.253866 14 1 0 1.804738 -0.000503 -1.318276 15 1 0 1.359216 -2.129770 -0.216707 16 1 0 0.900112 -1.275524 1.311914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385535 0.000000 3 H 1.074320 2.134830 0.000000 4 H 1.073120 2.130853 1.810237 0.000000 5 C 2.416296 1.376997 3.381236 2.704959 0.000000 6 H 2.115994 1.075992 2.438321 3.059770 2.110404 7 H 3.384684 2.130576 4.258753 3.762096 1.074283 8 H 2.703954 2.126718 3.759227 2.550634 1.072746 9 C 3.271022 2.793469 4.132512 3.540342 2.215547 10 C 2.786308 2.946709 3.558382 2.852147 2.793744 11 H 4.127553 3.556233 5.071770 4.230612 2.606850 12 H 3.528753 2.841426 4.225303 4.072896 2.515670 13 C 2.193896 2.785778 2.595559 2.516174 3.270810 14 H 3.292962 3.629437 4.111563 2.991767 3.302120 15 H 2.596026 3.558301 2.753860 2.653630 4.132657 16 H 2.515650 2.850937 2.652625 3.183077 3.539534 6 7 8 9 10 6 H 0.000000 7 H 2.436506 0.000000 8 H 3.058022 1.811978 0.000000 9 C 3.301389 2.606775 2.516001 0.000000 10 C 3.628960 3.556395 2.842093 1.377007 0.000000 11 H 4.112151 2.754684 2.643708 1.074277 2.130634 12 H 2.983105 2.643261 3.167554 1.072735 2.126668 13 C 3.292006 4.127255 3.528877 2.416191 1.385563 14 H 4.469291 4.112754 2.984358 2.110464 1.075985 15 H 4.111022 5.071781 4.225832 3.381121 2.134781 16 H 2.989961 4.229653 4.072478 2.704550 2.130725 11 12 13 14 15 11 H 0.000000 12 H 1.811956 0.000000 13 C 3.384650 2.703736 0.000000 14 H 2.436654 3.058002 2.116084 0.000000 15 H 4.258740 3.758942 1.074310 2.438385 0.000000 16 H 3.761734 2.550049 1.073114 3.059727 1.810303 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 1.067630 1.208833 -0.253925 2 6 0 1.441194 -0.002438 0.305520 3 1 0 1.360192 2.129019 0.217061 4 1 0 0.901727 1.275443 -1.312049 5 6 0 1.078111 -1.207440 -0.253284 6 1 0 1.803807 -0.000604 1.318568 7 1 0 1.358949 -2.129733 0.220626 8 1 0 0.893243 -1.275173 -1.307807 9 6 0 -1.078765 -1.206822 0.253209 10 6 0 -1.441476 -0.001638 -0.305468 11 1 0 -1.360182 -2.129025 -0.220517 12 1 0 -0.893571 -1.274555 1.307665 13 6 0 -1.066691 1.209339 0.253868 14 1 0 -1.804741 0.000430 -1.318274 15 1 0 -1.359291 2.129712 -0.216706 16 1 0 -0.900158 1.275482 1.311915 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5605083 3.6541714 2.3260608 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 227.6034532239 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) = -231.615044771 A.U. after 8 cycles Convg = 0.5499D-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 0.014260085 0.000025829 0.003430387 2 6 0.000008147 -0.000038457 -0.000066071 3 1 -0.000032830 0.000019957 -0.000001590 4 1 0.000014234 0.000034201 0.000018542 5 6 0.008208001 0.000043567 0.001936249 6 1 0.000013868 0.000026288 0.000002925 7 1 0.000012545 -0.000102716 -0.000043273 8 1 0.000002680 -0.000012101 0.000056481 9 6 -0.008206809 0.000057387 -0.001937696 10 6 -0.000067560 -0.000040511 0.000061486 11 1 -0.000003696 -0.000101578 0.000040270 12 1 0.000001784 -0.000004746 -0.000050393 13 6 -0.014196752 0.000060438 -0.003429028 14 1 -0.000020095 0.000024080 -0.000005939 15 1 0.000004597 0.000000994 0.000003080 16 1 0.000001801 0.000007370 -0.000015430 ------------------------------------------------------------------- Cartesian Forces: Max 0.014260085 RMS 0.003448163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003021589 RMS 0.000494231 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 --- -0.02324 0.00461 0.01650 0.01920 0.02256 Eigenvalues --- 0.02567 0.03430 0.03832 0.03903 0.04091 Eigenvalues --- 0.04148 0.04196 0.04523 0.04821 0.04890 Eigenvalues --- 0.05144 0.05353 0.05785 0.05978 0.06263 Eigenvalues --- 0.06442 0.06840 0.07173 0.07222 0.09515 Eigenvalues --- 0.10148 0.10315 0.12423 0.25417 0.25587 Eigenvalues --- 0.26197 0.27351 0.28005 0.28514 0.28960 Eigenvalues --- 0.29186 0.32167 0.32992 0.33962 0.34742 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R18 R5 R22 R14 R6 1 0.31631 -0.31133 0.24080 -0.23694 -0.23485 R20 R15 R7 R23 R21 1 0.23373 -0.17562 -0.16486 0.16433 0.15187 RFO step: Lambda0=1.570659705D-04 Lambda=-5.21044030D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.453 Iteration 1 RMS(Cart)= 0.00870542 RMS(Int)= 0.00011780 Iteration 2 RMS(Cart)= 0.00008027 RMS(Int)= 0.00008207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61824 0.00073 0.00000 -0.00115 -0.00126 2.61699 R2 2.03017 0.00077 0.00000 0.00058 0.00053 2.03070 R3 2.02789 0.00037 0.00000 0.00056 0.00047 2.02836 R4 5.26547 -0.00185 0.00000 -0.07144 -0.07136 5.19411 R5 4.14587 -0.00304 0.00000 -0.09023 -0.09021 4.05566 R6 4.90575 -0.00180 0.00000 -0.06364 -0.06362 4.84213 R7 4.75386 -0.00154 0.00000 -0.05473 -0.05474 4.69911 R8 2.60189 0.00051 0.00000 0.00583 0.00570 2.60759 R9 2.03333 0.00000 0.00000 -0.00127 -0.00127 2.03206 R10 5.27943 -0.00123 0.00000 -0.07733 -0.07728 5.20215 R11 5.36967 -0.00051 0.00000 -0.03264 -0.03266 5.33701 R12 5.26444 -0.00158 0.00000 -0.06272 -0.06266 5.20178 R13 5.38756 -0.00056 0.00000 -0.03313 -0.03313 5.35443 R14 4.90487 -0.00183 0.00000 -0.06564 -0.06562 4.83925 R15 4.75488 -0.00184 0.00000 -0.06151 -0.06145 4.69343 R16 2.02984 0.00043 0.00000 0.00059 0.00054 2.03038 R17 2.02705 0.00033 0.00000 0.00088 0.00091 2.02796 R18 4.18783 -0.00180 0.00000 -0.11393 -0.11396 4.07388 R19 5.27992 -0.00116 0.00000 -0.07412 -0.07408 5.20584 R20 4.92686 -0.00099 0.00000 -0.08108 -0.08106 4.84580 R21 4.75443 -0.00073 0.00000 -0.06007 -0.06010 4.69433 R22 4.92674 -0.00101 0.00000 -0.08197 -0.08194 4.84480 R23 4.75510 -0.00083 0.00000 -0.06446 -0.06445 4.69065 R24 5.37095 -0.00053 0.00000 -0.03410 -0.03411 5.33684 R25 2.60193 0.00051 0.00000 0.00635 0.00623 2.60817 R26 2.02982 0.00044 0.00000 0.00062 0.00059 2.03041 R27 2.02704 0.00032 0.00000 0.00099 0.00106 2.02810 R28 2.61831 0.00066 0.00000 -0.00089 -0.00102 2.61730 R29 2.03332 0.00000 0.00000 -0.00114 -0.00114 2.03218 R30 2.03015 0.00074 0.00000 0.00072 0.00068 2.03083 R31 2.02787 0.00050 0.00000 0.00084 0.00084 2.02871 A1 2.09249 -0.00027 0.00000 -0.00641 -0.00653 2.08597 A2 2.08756 -0.00014 0.00000 -0.00414 -0.00428 2.08328 A3 1.44096 0.00012 0.00000 0.00367 0.00365 1.44461 A4 2.16087 0.00061 0.00000 0.01330 0.01338 2.17425 A5 2.00559 -0.00007 0.00000 -0.00290 -0.00313 2.00246 A6 2.24646 0.00063 0.00000 0.01673 0.01680 2.26326 A7 1.51521 0.00017 0.00000 0.00757 0.00754 1.52276 A8 1.48813 0.00010 0.00000 0.00462 0.00460 1.49273 A9 1.43994 0.00023 0.00000 0.00701 0.00700 1.44694 A10 1.41779 0.00021 0.00000 0.00702 0.00701 1.42479 A11 2.08422 0.00066 0.00000 0.01606 0.01610 2.10033 A12 0.81276 0.00051 0.00000 0.00980 0.00988 0.82264 A13 0.82114 0.00051 0.00000 0.01124 0.01131 0.83245 A14 0.72336 0.00045 0.00000 0.00818 0.00821 0.73157 A15 2.12953 -0.00015 0.00000 -0.00595 -0.00610 2.12343 A16 2.05955 0.00003 0.00000 0.00124 0.00121 2.06076 A17 1.69716 -0.00017 0.00000 -0.00212 -0.00209 1.69507 A18 1.88825 -0.00018 0.00000 -0.00272 -0.00280 1.88545 A19 2.06283 0.00003 0.00000 0.00000 -0.00001 2.06282 A20 1.70708 0.00014 0.00000 -0.00526 -0.00524 1.70184 A21 1.89555 0.00018 0.00000 -0.00530 -0.00534 1.89021 A22 1.89902 0.00008 0.00000 0.00178 0.00177 1.90079 A23 1.51642 -0.00004 0.00000 -0.00198 -0.00194 1.51448 A24 1.89662 0.00007 0.00000 0.00196 0.00196 1.89858 A25 1.51441 -0.00009 0.00000 -0.00131 -0.00129 1.51312 A26 0.89569 0.00044 0.00000 0.01253 0.01262 0.90831 A27 0.99910 0.00043 0.00000 0.01245 0.01250 1.01161 A28 1.00213 0.00042 0.00000 0.01121 0.01120 1.01333 A29 0.92893 0.00034 0.00000 0.00921 0.00918 0.93811 A30 2.09835 -0.00014 0.00000 -0.00909 -0.00930 2.08906 A31 2.09397 -0.00003 0.00000 -0.00276 -0.00312 2.09085 A32 1.43804 -0.00010 0.00000 0.00373 0.00370 1.44173 A33 2.15402 0.00018 0.00000 0.01562 0.01568 2.16970 A34 2.00924 -0.00008 0.00000 -0.00642 -0.00688 2.00236 A35 2.23242 0.00046 0.00000 0.02088 0.02098 2.25340 A36 1.50616 0.00017 0.00000 0.01054 0.01054 1.51669 A37 1.47890 0.00012 0.00000 0.00640 0.00642 1.48532 A38 1.39869 0.00023 0.00000 0.01447 0.01446 1.41315 A39 2.06345 0.00049 0.00000 0.02643 0.02645 2.08990 A40 0.80813 0.00032 0.00000 0.01194 0.01203 0.82016 A41 0.81777 0.00032 0.00000 0.01262 0.01268 0.83044 A42 0.72211 0.00025 0.00000 0.00971 0.00972 0.73183 A43 0.80816 0.00033 0.00000 0.01232 0.01242 0.82058 A44 0.81779 0.00034 0.00000 0.01322 0.01330 0.83108 A45 1.43821 -0.00008 0.00000 0.00481 0.00478 1.44298 A46 2.23256 0.00048 0.00000 0.02176 0.02187 2.25444 A47 0.72208 0.00027 0.00000 0.01033 0.01036 0.73244 A48 2.15426 0.00022 0.00000 0.01715 0.01722 2.17148 A49 1.50622 0.00017 0.00000 0.01096 0.01095 1.51717 A50 1.39831 0.00028 0.00000 0.01649 0.01648 1.41478 A51 1.47903 0.00012 0.00000 0.00683 0.00683 1.48586 A52 2.06301 0.00056 0.00000 0.02932 0.02936 2.09237 A53 2.09844 -0.00014 0.00000 -0.00951 -0.00976 2.08869 A54 2.09390 -0.00005 0.00000 -0.00309 -0.00354 2.09036 A55 2.00924 -0.00010 0.00000 -0.00753 -0.00807 2.00117 A56 0.89558 0.00046 0.00000 0.01254 0.01263 0.90822 A57 1.00197 0.00046 0.00000 0.01157 0.01159 1.01356 A58 1.70685 0.00013 0.00000 -0.00636 -0.00634 1.70052 A59 1.89715 0.00008 0.00000 0.00194 0.00196 1.89911 A60 1.69674 -0.00007 0.00000 0.00104 0.00107 1.69781 A61 1.89957 0.00005 0.00000 0.00069 0.00068 1.90025 A62 1.88775 -0.00006 0.00000 0.00066 0.00059 1.88834 A63 1.51705 -0.00007 0.00000 -0.00302 -0.00300 1.51405 A64 2.12932 -0.00012 0.00000 -0.00466 -0.00479 2.12453 A65 2.06292 0.00001 0.00000 -0.00083 -0.00085 2.06207 A66 2.05966 0.00004 0.00000 0.00110 0.00108 2.06074 A67 0.81294 0.00050 0.00000 0.00914 0.00919 0.82214 A68 0.82123 0.00047 0.00000 0.00969 0.00973 0.83097 A69 1.44132 0.00003 0.00000 0.00049 0.00048 1.44180 A70 2.24713 0.00063 0.00000 0.01643 0.01647 2.26360 A71 0.72334 0.00048 0.00000 0.00951 0.00956 0.73289 A72 2.16147 0.00050 0.00000 0.00920 0.00927 2.17074 A73 1.51564 0.00020 0.00000 0.00851 0.00849 1.52413 A74 1.41722 0.00029 0.00000 0.00966 0.00961 1.42683 A75 1.55419 0.00005 0.00000 0.00078 0.00079 1.55498 A76 1.48865 0.00015 0.00000 0.00605 0.00602 1.49467 A77 2.08353 0.00079 0.00000 0.02055 0.02057 2.10410 A78 2.09238 -0.00025 0.00000 -0.00703 -0.00708 2.08530 A79 2.08732 -0.00006 0.00000 -0.00049 -0.00066 2.08666 A80 2.00572 -0.00019 0.00000 -0.00606 -0.00631 1.99941 D1 3.12929 0.00031 0.00000 0.00008 0.00008 3.12937 D2 0.25876 0.00070 0.00000 0.02002 0.02000 0.27877 D3 2.28027 0.00069 0.00000 0.02126 0.02124 2.30151 D4 1.93972 0.00056 0.00000 0.01657 0.01654 1.95626 D5 -0.49559 -0.00080 0.00000 -0.03189 -0.03184 -0.52743 D6 2.91707 -0.00041 0.00000 -0.01195 -0.01191 2.90515 D7 -1.34461 -0.00043 0.00000 -0.01071 -0.01067 -1.35528 D8 -1.68516 -0.00056 0.00000 -0.01540 -0.01537 -1.70053 D9 0.84769 -0.00043 0.00000 -0.02027 -0.02025 0.82743 D10 -2.02284 -0.00004 0.00000 -0.00033 -0.00033 -2.02317 D11 -0.00133 -0.00005 0.00000 0.00092 0.00091 -0.00042 D12 -0.34188 -0.00018 0.00000 -0.00378 -0.00379 -0.34567 D13 1.24560 -0.00020 0.00000 -0.01616 -0.01613 1.22947 D14 -1.62493 0.00019 0.00000 0.00378 0.00380 -1.62113 D15 0.39657 0.00018 0.00000 0.00502 0.00504 0.40162 D16 0.05602 0.00005 0.00000 0.00033 0.00034 0.05637 D17 -0.41299 0.00010 0.00000 0.00347 0.00354 -0.40945 D18 -0.86708 0.00010 0.00000 0.00227 0.00235 -0.86474 D19 0.00271 0.00010 0.00000 -0.00191 -0.00187 0.00084 D20 -2.15023 0.00000 0.00000 0.00143 0.00147 -2.14877 D21 -2.55356 0.00013 0.00000 0.00282 0.00285 -2.55071 D22 -3.00765 0.00013 0.00000 0.00161 0.00166 -3.00599 D23 -2.13786 0.00013 0.00000 -0.00256 -0.00256 -2.14042 D24 1.99238 0.00003 0.00000 0.00077 0.00078 1.99316 D25 1.70435 -0.00012 0.00000 -0.00330 -0.00331 1.70105 D26 1.25026 -0.00012 0.00000 -0.00451 -0.00450 1.24576 D27 2.12005 -0.00012 0.00000 -0.00868 -0.00872 2.11133 D28 -0.03289 -0.00022 0.00000 -0.00535 -0.00538 -0.03827 D29 -3.09524 -0.00007 0.00000 -0.00069 -0.00068 -3.09592 D30 2.73386 -0.00007 0.00000 -0.00190 -0.00188 2.73198 D31 -2.67954 -0.00007 0.00000 -0.00607 -0.00609 -2.68564 D32 1.45070 -0.00017 0.00000 -0.00274 -0.00276 1.44795 D33 -2.08178 0.00006 0.00000 0.00033 0.00034 -2.08144 D34 -2.53588 0.00006 0.00000 -0.00088 -0.00085 -2.53673 D35 -1.66609 0.00006 0.00000 -0.00506 -0.00507 -1.67116 D36 2.46416 -0.00004 0.00000 -0.00172 -0.00174 2.46242 D37 -3.10977 0.00010 0.00000 -0.00495 -0.00491 -3.11468 D38 0.47531 0.00077 0.00000 0.04357 0.04351 0.51882 D39 -0.84503 0.00054 0.00000 0.01965 0.01964 -0.82539 D40 -1.23968 0.00036 0.00000 0.01510 0.01504 -1.22464 D41 -0.23974 -0.00029 0.00000 -0.02474 -0.02468 -0.26441 D42 -2.93784 0.00038 0.00000 0.02378 0.02374 -2.91409 D43 2.02501 0.00015 0.00000 -0.00014 -0.00013 2.02488 D44 1.63036 -0.00003 0.00000 -0.00469 -0.00473 1.62563 D45 -2.26621 -0.00049 0.00000 -0.02363 -0.02357 -2.28978 D46 1.31887 0.00019 0.00000 0.02489 0.02485 1.34372 D47 -0.00147 -0.00004 0.00000 0.00097 0.00098 -0.00049 D48 -0.39612 -0.00022 0.00000 -0.00357 -0.00362 -0.39974 D49 -1.92376 -0.00030 0.00000 -0.02011 -0.02004 -1.94381 D50 1.66132 0.00037 0.00000 0.02841 0.02838 1.68970 D51 0.34098 0.00014 0.00000 0.00449 0.00451 0.34549 D52 -0.05367 -0.00004 0.00000 -0.00006 -0.00010 -0.05377 D53 2.68452 0.00011 0.00000 0.00398 0.00402 2.68854 D54 1.66880 0.00007 0.00000 0.00222 0.00226 1.67106 D55 0.00270 0.00010 0.00000 -0.00190 -0.00186 0.00083 D56 2.14392 0.00002 0.00000 -0.00290 -0.00293 2.14099 D57 -1.45357 0.00009 0.00000 0.00499 0.00502 -1.44855 D58 -2.46929 0.00005 0.00000 0.00323 0.00325 -2.46604 D59 2.14780 0.00008 0.00000 -0.00088 -0.00087 2.14693 D60 -1.99417 -0.00001 0.00000 -0.00189 -0.00194 -1.99610 D61 3.09760 -0.00004 0.00000 0.00109 0.00107 3.09867 D62 2.08189 -0.00008 0.00000 -0.00067 -0.00070 2.08119 D63 0.41578 -0.00005 0.00000 -0.00478 -0.00482 0.41097 D64 2.55701 -0.00014 0.00000 -0.00579 -0.00588 2.55112 D65 -2.73026 0.00003 0.00000 0.00122 0.00121 -2.72905 D66 2.53721 -0.00001 0.00000 -0.00054 -0.00056 2.53665 D67 0.87110 0.00002 0.00000 -0.00465 -0.00468 0.86643 D68 3.01233 -0.00007 0.00000 -0.00566 -0.00575 3.00658 D69 -2.67959 -0.00007 0.00000 -0.00459 -0.00464 -2.68423 D70 -1.66631 0.00014 0.00000 -0.00046 -0.00048 -1.66679 D71 0.00296 0.00008 0.00000 -0.00200 -0.00199 0.00097 D72 -2.13801 0.00016 0.00000 0.00102 0.00104 -2.13698 D73 1.45085 -0.00020 0.00000 -0.00276 -0.00279 1.44806 D74 2.46413 0.00001 0.00000 0.00138 0.00137 2.46549 D75 -2.14979 -0.00006 0.00000 -0.00016 -0.00014 -2.14993 D76 1.99242 0.00002 0.00000 0.00286 0.00288 1.99531 D77 -3.09540 -0.00006 0.00000 0.00068 0.00069 -3.09471 D78 -2.08212 0.00015 0.00000 0.00482 0.00484 -2.07727 D79 -0.41284 0.00008 0.00000 0.00327 0.00333 -0.40951 D80 -2.55382 0.00016 0.00000 0.00630 0.00636 -2.54746 D81 2.73367 -0.00008 0.00000 -0.00078 -0.00076 2.73292 D82 -2.53623 0.00013 0.00000 0.00336 0.00340 -2.53283 D83 -0.86696 0.00007 0.00000 0.00181 0.00189 -0.86507 D84 -3.00794 0.00015 0.00000 0.00484 0.00492 -3.00302 D85 -0.94165 0.00047 0.00000 0.01017 0.01031 -0.93135 D86 0.41592 -0.00006 0.00000 -0.00469 -0.00474 0.41117 D87 0.00295 0.00008 0.00000 -0.00199 -0.00198 0.00097 D88 2.14817 0.00010 0.00000 0.00001 0.00001 2.14818 D89 2.55683 -0.00017 0.00000 -0.00638 -0.00649 2.55034 D90 2.14386 -0.00004 0.00000 -0.00367 -0.00372 2.14013 D91 -1.99410 -0.00001 0.00000 -0.00168 -0.00173 -1.99584 D92 3.09758 -0.00006 0.00000 0.00066 0.00062 3.09820 D93 2.68461 0.00007 0.00000 0.00336 0.00338 2.68799 D94 -1.45335 0.00010 0.00000 0.00536 0.00537 -1.44798 D95 2.08179 -0.00009 0.00000 -0.00071 -0.00074 2.08105 D96 1.66882 0.00004 0.00000 0.00200 0.00202 1.67085 D97 -2.46914 0.00007 0.00000 0.00399 0.00401 -2.46513 D98 -2.01624 0.00000 0.00000 -0.00004 -0.00011 -2.01635 D99 2.01622 0.00001 0.00000 0.00099 0.00109 2.01731 D100 -0.00134 -0.00005 0.00000 0.00093 0.00092 -0.00042 D101 -0.84439 0.00044 0.00000 0.01720 0.01722 -0.82716 D102 2.02566 0.00013 0.00000 -0.00129 -0.00126 2.02440 D103 -0.39594 -0.00024 0.00000 -0.00375 -0.00383 -0.39976 D104 -1.23898 0.00025 0.00000 0.01253 0.01248 -1.22651 D105 1.63106 -0.00005 0.00000 -0.00597 -0.00600 1.62506 D106 -2.26640 -0.00054 0.00000 -0.02530 -0.02524 -2.29164 D107 -3.10945 -0.00005 0.00000 -0.00902 -0.00894 -3.11838 D108 -0.23940 -0.00035 0.00000 -0.02752 -0.02742 -0.26682 D109 1.31863 0.00025 0.00000 0.02828 0.02820 1.34684 D110 0.47559 0.00074 0.00000 0.04456 0.04450 0.52009 D111 -2.93755 0.00043 0.00000 0.02606 0.02602 -2.91153 D112 -0.00146 -0.00004 0.00000 0.00096 0.00097 -0.00049 D113 0.39643 0.00018 0.00000 0.00498 0.00500 0.40143 D114 0.81473 0.00043 0.00000 0.01070 0.01075 0.82548 D115 2.28114 0.00065 0.00000 0.01868 0.01867 2.29981 D116 -1.34420 -0.00053 0.00000 -0.01440 -0.01438 -1.35858 D117 -0.34194 -0.00017 0.00000 -0.00380 -0.00380 -0.34574 D118 0.05595 0.00005 0.00000 0.00022 0.00023 0.05618 D119 0.47425 0.00030 0.00000 0.00593 0.00598 0.48023 D120 1.94066 0.00052 0.00000 0.01392 0.01390 1.95456 D121 -1.68468 -0.00066 0.00000 -0.01916 -0.01915 -1.70383 D122 0.84713 -0.00038 0.00000 -0.01974 -0.01973 0.82741 D123 1.24502 -0.00017 0.00000 -0.01571 -0.01570 1.22933 D124 1.66333 0.00009 0.00000 -0.01000 -0.00995 1.65338 D125 3.12974 0.00031 0.00000 -0.00202 -0.00203 3.12771 D126 -0.49561 -0.00088 0.00000 -0.03510 -0.03508 -0.53068 D127 -2.02340 -0.00007 0.00000 -0.00099 -0.00097 -2.02437 D128 -1.62551 0.00015 0.00000 0.00304 0.00305 -1.62245 D129 -1.20721 0.00040 0.00000 0.00875 0.00881 -1.19840 D130 0.25921 0.00062 0.00000 0.01673 0.01672 0.27593 D131 2.91705 -0.00056 0.00000 -0.01635 -0.01632 2.90072 Item Value Threshold Converged? Maximum Force 0.003043 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.059277 0.001800 NO RMS Displacement 0.008702 0.001200 NO Predicted change in Energy=-2.045779D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043194 -1.206889 -0.249877 2 6 0 -1.427379 0.001997 0.305824 3 1 0 -1.347631 -2.125178 0.217916 4 1 0 -0.887207 -1.273021 -1.309784 5 6 0 -1.049608 1.207242 -0.249815 6 1 0 -1.791114 0.000928 1.317759 7 1 0 -1.344814 2.126474 0.221635 8 1 0 -0.884333 1.278246 -1.307780 9 6 0 1.047726 1.205683 0.248860 10 6 0 1.425800 -0.000330 -0.305661 11 1 0 1.344927 2.124319 -0.222540 12 1 0 0.884741 1.277785 1.307183 13 6 0 1.043691 -1.209603 0.251038 14 1 0 1.789555 -0.001558 -1.317653 15 1 0 1.347893 -2.127385 -0.218060 16 1 0 0.890919 -1.279737 1.311340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384849 0.000000 3 H 1.074602 2.130484 0.000000 4 H 1.073362 2.127826 1.808875 0.000000 5 C 2.414139 1.379877 3.378256 2.702150 0.000000 6 H 2.115583 1.075321 2.434473 3.056791 2.112418 7 H 3.380031 2.127747 4.251655 3.756489 1.074429 8 H 2.705603 2.127775 3.758416 2.551269 1.073148 9 C 3.231282 2.752861 4.102844 3.509602 2.155803 10 C 2.748604 2.917970 3.532851 2.824537 2.754813 11 H 4.098880 3.531161 5.049960 4.207902 2.564288 12 H 3.509270 2.824226 4.213092 4.061395 2.484134 13 C 2.146162 2.752664 2.560819 2.483657 3.236339 14 H 3.258440 3.603381 4.087747 2.963399 3.265321 15 H 2.562347 3.537069 2.730556 2.630109 4.107159 16 H 2.486664 2.833445 2.630865 3.167344 3.519647 6 7 8 9 10 6 H 0.000000 7 H 2.432821 0.000000 8 H 3.057326 1.808491 0.000000 9 C 3.263892 2.563756 2.482186 0.000000 10 C 3.603336 3.532371 2.824131 1.380182 0.000000 11 H 4.088528 2.726170 2.619768 1.074449 2.127813 12 H 2.964907 2.620993 3.157159 1.073225 2.127814 13 C 3.261809 4.103076 3.512347 2.415290 1.385013 14 H 4.445964 4.089278 2.964401 2.112275 1.075383 15 H 4.091677 5.053644 4.215287 3.378972 2.130283 16 H 2.972112 4.217610 4.068733 2.707539 2.130181 11 12 13 14 15 11 H 0.000000 12 H 1.807884 0.000000 13 C 3.380837 2.706992 0.000000 14 H 2.432349 3.056988 2.115769 0.000000 15 H 4.251708 3.759795 1.074670 2.433786 0.000000 16 H 3.761185 2.557534 1.073545 3.058250 1.807317 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 1.028803 1.217654 -0.254859 2 6 0 1.428222 0.013324 0.299993 3 1 0 1.325229 2.139462 0.211156 4 1 0 0.867828 1.281433 -1.314164 5 6 0 1.061202 -1.196267 -0.253401 6 1 0 1.796016 0.018947 1.310445 7 1 0 1.368189 -2.111971 0.217389 8 1 0 0.892423 -1.269715 -1.310646 9 6 0 -1.033993 -1.216962 0.253765 10 6 0 -1.427266 -0.015438 -0.299929 11 1 0 -1.323193 -2.139042 -0.215886 12 1 0 -0.865962 -1.286637 1.311462 13 6 0 -1.055946 1.198228 0.254505 14 1 0 -1.795103 -0.018765 -1.310440 15 1 0 -1.371905 2.112386 -0.213897 16 1 0 -0.899651 1.270673 1.314138 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5693997 3.7672653 2.3718268 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 228.8906223595 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) = -231.617024908 A.U. after 11 cycles Convg = 0.8041D-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 0.009663212 -0.000237235 0.002677757 2 6 -0.000781452 -0.000484123 -0.000256137 3 1 0.000463764 -0.000334378 -0.000043574 4 1 0.000327584 -0.000213258 0.000072133 5 6 0.006823301 0.000727352 0.001879150 6 1 -0.000152872 0.000059406 0.000429053 7 1 0.000323543 0.000358762 0.000049011 8 1 0.000255482 -0.000204847 0.000081186 9 6 -0.006300970 0.000589415 -0.001704771 10 6 0.000923429 -0.000163250 0.000602438 11 1 -0.000411105 0.000344642 -0.000165916 12 1 -0.000438318 -0.000256603 -0.000119932 13 6 -0.009716069 -0.000128199 -0.002749447 14 1 0.000059611 -0.000028690 -0.000422034 15 1 -0.000531202 -0.000285167 -0.000139622 16 1 -0.000507937 0.000256173 -0.000189295 ------------------------------------------------------------------- Cartesian Forces: Max 0.009716069 RMS 0.002503617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002160608 RMS 0.000387765 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 --- -0.02324 0.00563 0.01640 0.01927 0.02247 Eigenvalues --- 0.02527 0.03408 0.03818 0.03887 0.04064 Eigenvalues --- 0.04165 0.04187 0.04530 0.04832 0.04882 Eigenvalues --- 0.05158 0.05378 0.05817 0.06021 0.06235 Eigenvalues --- 0.06498 0.06913 0.07193 0.07208 0.09563 Eigenvalues --- 0.10223 0.10338 0.12544 0.25188 0.25380 Eigenvalues --- 0.25981 0.27140 0.27804 0.28234 0.28759 Eigenvalues --- 0.28896 0.32043 0.32829 0.33803 0.34568 Eigenvalues --- 0.36483 0.36487 Eigenvectors required to have negative eigenvalues: R18 R5 R22 R20 R14 1 0.31917 -0.30942 0.24246 0.23569 -0.23464 R6 R15 R23 R7 R21 1 -0.23222 -0.17298 0.16633 -0.16264 0.15458 RFO step: Lambda0=3.878198453D-05 Lambda=-3.19276027D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.547 Iteration 1 RMS(Cart)= 0.00875074 RMS(Int)= 0.00010745 Iteration 2 RMS(Cart)= 0.00007652 RMS(Int)= 0.00007222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61699 0.00090 0.00000 0.00239 0.00228 2.61927 R2 2.03070 0.00067 0.00000 0.00096 0.00088 2.03158 R3 2.02836 0.00032 0.00000 0.00105 0.00093 2.02929 R4 5.19411 -0.00096 0.00000 -0.06686 -0.06679 5.12732 R5 4.05566 -0.00216 0.00000 -0.09488 -0.09488 3.96078 R6 4.84213 -0.00142 0.00000 -0.07036 -0.07032 4.77182 R7 4.69911 -0.00126 0.00000 -0.06409 -0.06407 4.63504 R8 2.60759 0.00103 0.00000 0.00754 0.00742 2.61501 R9 2.03206 0.00046 0.00000 0.00066 0.00066 2.03272 R10 5.20215 -0.00056 0.00000 -0.06877 -0.06873 5.13342 R11 5.33701 -0.00036 0.00000 -0.03558 -0.03555 5.30147 R12 5.20178 -0.00092 0.00000 -0.06116 -0.06112 5.14066 R13 5.35443 -0.00053 0.00000 -0.03882 -0.03879 5.31565 R14 4.83925 -0.00137 0.00000 -0.07139 -0.07137 4.76788 R15 4.69343 -0.00140 0.00000 -0.06828 -0.06822 4.62521 R16 2.03038 0.00059 0.00000 0.00139 0.00132 2.03170 R17 2.02796 0.00028 0.00000 0.00144 0.00141 2.02937 R18 4.07388 -0.00153 0.00000 -0.10793 -0.10800 3.96588 R19 5.20584 -0.00062 0.00000 -0.06737 -0.06735 5.13849 R20 4.84580 -0.00095 0.00000 -0.07869 -0.07868 4.76712 R21 4.69433 -0.00083 0.00000 -0.06425 -0.06425 4.63009 R22 4.84480 -0.00091 0.00000 -0.07878 -0.07876 4.76603 R23 4.69065 -0.00080 0.00000 -0.06634 -0.06631 4.62435 R24 5.33684 -0.00035 0.00000 -0.03637 -0.03633 5.30051 R25 2.60817 0.00081 0.00000 0.00722 0.00710 2.61526 R26 2.03041 0.00062 0.00000 0.00148 0.00142 2.03183 R27 2.02810 0.00026 0.00000 0.00140 0.00139 2.02949 R28 2.61730 0.00072 0.00000 0.00198 0.00186 2.61916 R29 2.03218 0.00042 0.00000 0.00062 0.00062 2.03280 R30 2.03083 0.00070 0.00000 0.00129 0.00121 2.03204 R31 2.02871 0.00038 0.00000 0.00109 0.00103 2.02974 A1 2.08597 -0.00008 0.00000 -0.00451 -0.00465 2.08132 A2 2.08328 -0.00007 0.00000 -0.00424 -0.00438 2.07890 A3 1.44461 0.00004 0.00000 0.00454 0.00452 1.44913 A4 2.17425 0.00047 0.00000 0.01595 0.01604 2.19029 A5 2.00246 -0.00012 0.00000 -0.00517 -0.00535 1.99711 A6 2.26326 0.00037 0.00000 0.01570 0.01577 2.27903 A7 1.52276 -0.00004 0.00000 0.00461 0.00457 1.52732 A8 1.49273 0.00004 0.00000 0.00439 0.00435 1.49707 A9 1.44694 0.00012 0.00000 0.00620 0.00621 1.45315 A10 1.42479 0.00005 0.00000 0.00543 0.00540 1.43019 A11 2.10033 0.00043 0.00000 0.01565 0.01572 2.11605 A12 0.82264 0.00045 0.00000 0.01132 0.01141 0.83406 A13 0.83245 0.00036 0.00000 0.01144 0.01153 0.84397 A14 0.73157 0.00041 0.00000 0.00994 0.01001 0.74158 A15 2.12343 -0.00010 0.00000 -0.00545 -0.00564 2.11779 A16 2.06076 0.00002 0.00000 0.00060 0.00057 2.06133 A17 1.69507 -0.00007 0.00000 -0.00358 -0.00354 1.69153 A18 1.88545 -0.00011 0.00000 -0.00492 -0.00498 1.88047 A19 2.06282 -0.00002 0.00000 -0.00086 -0.00088 2.06194 A20 1.70184 0.00005 0.00000 -0.00524 -0.00522 1.69662 A21 1.89021 0.00004 0.00000 -0.00594 -0.00597 1.88425 A22 1.90079 0.00005 0.00000 0.00218 0.00217 1.90296 A23 1.51448 -0.00003 0.00000 -0.00146 -0.00143 1.51304 A24 1.89858 0.00008 0.00000 0.00249 0.00249 1.90107 A25 1.51312 -0.00004 0.00000 -0.00104 -0.00103 1.51209 A26 0.90831 0.00041 0.00000 0.01271 0.01279 0.92110 A27 1.01161 0.00038 0.00000 0.01228 0.01233 1.02393 A28 1.01333 0.00036 0.00000 0.01113 0.01113 1.02447 A29 0.93811 0.00027 0.00000 0.00864 0.00862 0.94674 A30 2.08906 0.00000 0.00000 -0.00585 -0.00606 2.08299 A31 2.09085 -0.00022 0.00000 -0.00609 -0.00636 2.08449 A32 1.44173 -0.00010 0.00000 0.00403 0.00400 1.44573 A33 2.16970 0.00028 0.00000 0.01689 0.01698 2.18668 A34 2.00236 0.00003 0.00000 -0.00615 -0.00650 1.99586 A35 2.25340 0.00033 0.00000 0.01890 0.01898 2.27238 A36 1.51669 -0.00005 0.00000 0.00721 0.00718 1.52388 A37 1.48532 0.00007 0.00000 0.00638 0.00637 1.49169 A38 1.41315 0.00017 0.00000 0.01191 0.01190 1.42505 A39 2.08990 0.00040 0.00000 0.02318 0.02326 2.11316 A40 0.82016 0.00040 0.00000 0.01251 0.01261 0.83276 A41 0.83044 0.00028 0.00000 0.01190 0.01196 0.84240 A42 0.73183 0.00032 0.00000 0.01061 0.01066 0.74248 A43 0.82058 0.00043 0.00000 0.01290 0.01301 0.83359 A44 0.83108 0.00032 0.00000 0.01237 0.01245 0.84353 A45 1.44298 -0.00009 0.00000 0.00457 0.00454 1.44753 A46 2.25444 0.00034 0.00000 0.01924 0.01933 2.27377 A47 0.73244 0.00031 0.00000 0.01081 0.01087 0.74331 A48 2.17148 0.00031 0.00000 0.01771 0.01780 2.18928 A49 1.51717 -0.00007 0.00000 0.00724 0.00720 1.52438 A50 1.41478 0.00017 0.00000 0.01313 0.01311 1.42789 A51 1.48586 0.00004 0.00000 0.00616 0.00615 1.49201 A52 2.09237 0.00040 0.00000 0.02470 0.02478 2.11715 A53 2.08869 0.00000 0.00000 -0.00656 -0.00678 2.08190 A54 2.09036 -0.00023 0.00000 -0.00640 -0.00671 2.08365 A55 2.00117 0.00004 0.00000 -0.00628 -0.00667 1.99451 A56 0.90822 0.00048 0.00000 0.01297 0.01305 0.92127 A57 1.01356 0.00043 0.00000 0.01159 0.01161 1.02516 A58 1.70052 0.00012 0.00000 -0.00554 -0.00552 1.69500 A59 1.89911 0.00006 0.00000 0.00199 0.00200 1.90111 A60 1.69781 0.00000 0.00000 -0.00134 -0.00132 1.69650 A61 1.90025 0.00004 0.00000 0.00135 0.00135 1.90160 A62 1.88834 -0.00004 0.00000 -0.00253 -0.00260 1.88575 A63 1.51405 -0.00004 0.00000 -0.00231 -0.00229 1.51176 A64 2.12453 -0.00005 0.00000 -0.00440 -0.00457 2.11996 A65 2.06207 -0.00002 0.00000 -0.00110 -0.00112 2.06095 A66 2.06074 -0.00001 0.00000 0.00004 0.00002 2.06076 A67 0.82214 0.00047 0.00000 0.01086 0.01094 0.83308 A68 0.83097 0.00042 0.00000 0.01099 0.01106 0.84202 A69 1.44180 0.00005 0.00000 0.00255 0.00254 1.44434 A70 2.26360 0.00037 0.00000 0.01533 0.01538 2.27898 A71 0.73289 0.00038 0.00000 0.01038 0.01045 0.74335 A72 2.17074 0.00050 0.00000 0.01330 0.01339 2.18413 A73 1.52413 -0.00007 0.00000 0.00505 0.00501 1.52914 A74 1.42683 0.00015 0.00000 0.00778 0.00773 1.43456 A75 1.55498 0.00013 0.00000 0.00393 0.00394 1.55892 A76 1.49467 -0.00004 0.00000 0.00441 0.00437 1.49904 A77 2.10410 0.00049 0.00000 0.01862 0.01867 2.12277 A78 2.08530 -0.00008 0.00000 -0.00474 -0.00484 2.08046 A79 2.08666 -0.00018 0.00000 -0.00372 -0.00386 2.08280 A80 1.99941 -0.00004 0.00000 -0.00549 -0.00569 1.99372 D1 3.12937 0.00000 0.00000 -0.00219 -0.00217 3.12720 D2 0.27877 0.00040 0.00000 0.02032 0.02031 0.29908 D3 2.30151 0.00043 0.00000 0.02084 0.02083 2.32235 D4 1.95626 0.00031 0.00000 0.01599 0.01598 1.97224 D5 -0.52743 -0.00062 0.00000 -0.03351 -0.03346 -0.56089 D6 2.90515 -0.00022 0.00000 -0.01100 -0.01097 2.89418 D7 -1.35528 -0.00019 0.00000 -0.01048 -0.01045 -1.36574 D8 -1.70053 -0.00031 0.00000 -0.01533 -0.01531 -1.71584 D9 0.82743 -0.00044 0.00000 -0.02242 -0.02239 0.80504 D10 -2.02317 -0.00005 0.00000 0.00009 0.00009 -2.02307 D11 -0.00042 -0.00001 0.00000 0.00062 0.00061 0.00019 D12 -0.34567 -0.00013 0.00000 -0.00423 -0.00424 -0.34991 D13 1.22947 -0.00026 0.00000 -0.01813 -0.01809 1.21138 D14 -1.62113 0.00013 0.00000 0.00438 0.00440 -1.61673 D15 0.40162 0.00016 0.00000 0.00491 0.00492 0.40653 D16 0.05637 0.00004 0.00000 0.00006 0.00006 0.05643 D17 -0.40945 0.00009 0.00000 0.00501 0.00508 -0.40437 D18 -0.86474 0.00011 0.00000 0.00372 0.00379 -0.86095 D19 0.00084 0.00003 0.00000 -0.00124 -0.00122 -0.00038 D20 -2.14877 -0.00003 0.00000 0.00196 0.00199 -2.14677 D21 -2.55071 0.00003 0.00000 0.00102 0.00104 -2.54967 D22 -3.00599 0.00004 0.00000 -0.00027 -0.00025 -3.00624 D23 -2.14042 -0.00003 0.00000 -0.00523 -0.00526 -2.14568 D24 1.99316 -0.00009 0.00000 -0.00203 -0.00205 1.99111 D25 1.70105 -0.00002 0.00000 -0.00176 -0.00175 1.69929 D26 1.24576 0.00000 0.00000 -0.00304 -0.00304 1.24272 D27 2.11133 -0.00008 0.00000 -0.00801 -0.00805 2.10329 D28 -0.03827 -0.00013 0.00000 -0.00480 -0.00484 -0.04311 D29 -3.09592 -0.00007 0.00000 -0.00058 -0.00059 -3.09651 D30 2.73198 -0.00005 0.00000 -0.00186 -0.00187 2.73011 D31 -2.68564 -0.00013 0.00000 -0.00683 -0.00688 -2.69252 D32 1.44795 -0.00019 0.00000 -0.00362 -0.00367 1.44428 D33 -2.08144 0.00012 0.00000 0.00223 0.00225 -2.07919 D34 -2.53673 0.00013 0.00000 0.00094 0.00097 -2.53576 D35 -1.67116 0.00005 0.00000 -0.00402 -0.00404 -1.67520 D36 2.46242 0.00000 0.00000 -0.00082 -0.00083 2.46159 D37 -3.11468 0.00016 0.00000 -0.00111 -0.00111 -3.11579 D38 0.51882 0.00058 0.00000 0.04177 0.04167 0.56049 D39 -0.82539 0.00049 0.00000 0.02219 0.02217 -0.80322 D40 -1.22464 0.00032 0.00000 0.01811 0.01806 -1.20658 D41 -0.26441 -0.00023 0.00000 -0.02341 -0.02337 -0.28778 D42 -2.91409 0.00019 0.00000 0.01947 0.01941 -2.89468 D43 2.02488 0.00010 0.00000 -0.00011 -0.00010 2.02479 D44 1.62563 -0.00007 0.00000 -0.00419 -0.00420 1.62142 D45 -2.28978 -0.00035 0.00000 -0.02260 -0.02257 -2.31235 D46 1.34372 0.00007 0.00000 0.02028 0.02020 1.36393 D47 -0.00049 -0.00002 0.00000 0.00070 0.00070 0.00021 D48 -0.39974 -0.00019 0.00000 -0.00338 -0.00341 -0.40315 D49 -1.94381 -0.00019 0.00000 -0.01841 -0.01837 -1.96218 D50 1.68970 0.00022 0.00000 0.02446 0.02440 1.71410 D51 0.34549 0.00013 0.00000 0.00489 0.00490 0.35039 D52 -0.05377 -0.00004 0.00000 0.00080 0.00079 -0.05298 D53 2.68854 0.00009 0.00000 0.00533 0.00540 2.69394 D54 1.67106 0.00002 0.00000 0.00259 0.00263 1.67369 D55 0.00083 0.00003 0.00000 -0.00124 -0.00121 -0.00038 D56 2.14099 0.00007 0.00000 0.00111 0.00112 2.14211 D57 -1.44855 0.00010 0.00000 0.00506 0.00511 -1.44344 D58 -2.46604 0.00003 0.00000 0.00233 0.00234 -2.46369 D59 2.14693 0.00004 0.00000 -0.00151 -0.00150 2.14542 D60 -1.99610 0.00008 0.00000 0.00084 0.00083 -1.99527 D61 3.09867 -0.00005 0.00000 0.00069 0.00070 3.09937 D62 2.08119 -0.00012 0.00000 -0.00204 -0.00207 2.07912 D63 0.41097 -0.00011 0.00000 -0.00587 -0.00592 0.40505 D64 2.55112 -0.00007 0.00000 -0.00352 -0.00358 2.54754 D65 -2.72905 -0.00001 0.00000 0.00137 0.00139 -2.72767 D66 2.53665 -0.00008 0.00000 -0.00136 -0.00138 2.53527 D67 0.86643 -0.00008 0.00000 -0.00520 -0.00523 0.86120 D68 3.00658 -0.00003 0.00000 -0.00285 -0.00290 3.00369 D69 -2.68423 -0.00010 0.00000 -0.00589 -0.00595 -2.69017 D70 -1.66679 0.00000 0.00000 -0.00202 -0.00204 -1.66883 D71 0.00097 0.00004 0.00000 -0.00140 -0.00139 -0.00042 D72 -2.13698 -0.00003 0.00000 -0.00304 -0.00305 -2.14003 D73 1.44806 -0.00013 0.00000 -0.00328 -0.00333 1.44472 D74 2.46549 -0.00003 0.00000 0.00058 0.00058 2.46607 D75 -2.14993 0.00001 0.00000 0.00120 0.00122 -2.14871 D76 1.99531 -0.00006 0.00000 -0.00044 -0.00044 1.99487 D77 -3.09471 -0.00003 0.00000 0.00038 0.00037 -3.09434 D78 -2.07727 0.00007 0.00000 0.00425 0.00428 -2.07299 D79 -0.40951 0.00011 0.00000 0.00486 0.00493 -0.40458 D80 -2.54746 0.00004 0.00000 0.00323 0.00327 -2.54419 D81 2.73292 -0.00003 0.00000 -0.00105 -0.00106 2.73185 D82 -2.53283 0.00007 0.00000 0.00281 0.00285 -2.52999 D83 -0.86507 0.00011 0.00000 0.00343 0.00349 -0.86158 D84 -3.00302 0.00004 0.00000 0.00179 0.00183 -3.00119 D85 -0.93135 0.00039 0.00000 0.01155 0.01168 -0.91967 D86 0.41117 -0.00011 0.00000 -0.00587 -0.00592 0.40525 D87 0.00097 0.00004 0.00000 -0.00140 -0.00139 -0.00042 D88 2.14818 0.00004 0.00000 -0.00151 -0.00151 2.14668 D89 2.55034 -0.00007 0.00000 -0.00325 -0.00332 2.54702 D90 2.14013 0.00007 0.00000 0.00122 0.00121 2.14135 D91 -1.99584 0.00008 0.00000 0.00111 0.00110 -1.99474 D92 3.09820 -0.00003 0.00000 0.00074 0.00073 3.09893 D93 2.68799 0.00012 0.00000 0.00521 0.00526 2.69326 D94 -1.44798 0.00012 0.00000 0.00510 0.00515 -1.44283 D95 2.08105 -0.00015 0.00000 -0.00214 -0.00218 2.07887 D96 1.67085 -0.00001 0.00000 0.00232 0.00235 1.67320 D97 -2.46513 0.00000 0.00000 0.00222 0.00223 -2.46289 D98 -2.01635 -0.00013 0.00000 -0.00217 -0.00221 -2.01857 D99 2.01731 0.00014 0.00000 0.00272 0.00278 2.02009 D100 -0.00042 -0.00001 0.00000 0.00062 0.00061 0.00019 D101 -0.82716 0.00046 0.00000 0.02043 0.02044 -0.80673 D102 2.02440 0.00012 0.00000 -0.00108 -0.00105 2.02335 D103 -0.39976 -0.00022 0.00000 -0.00389 -0.00394 -0.40370 D104 -1.22651 0.00025 0.00000 0.01592 0.01588 -1.21063 D105 1.62506 -0.00008 0.00000 -0.00559 -0.00560 1.61946 D106 -2.29164 -0.00036 0.00000 -0.02321 -0.02318 -2.31482 D107 -3.11838 0.00011 0.00000 -0.00340 -0.00336 -3.12174 D108 -0.26682 -0.00023 0.00000 -0.02491 -0.02484 -0.29166 D109 1.34684 0.00005 0.00000 0.02184 0.02173 1.36857 D110 0.52009 0.00052 0.00000 0.04165 0.04155 0.56165 D111 -2.91153 0.00019 0.00000 0.02013 0.02007 -2.89146 D112 -0.00049 -0.00002 0.00000 0.00069 0.00070 0.00021 D113 0.40143 0.00019 0.00000 0.00497 0.00498 0.40641 D114 0.82548 0.00039 0.00000 0.01144 0.01151 0.83700 D115 2.29981 0.00042 0.00000 0.01909 0.01909 2.31890 D116 -1.35858 -0.00023 0.00000 -0.01237 -0.01233 -1.37091 D117 -0.34574 -0.00015 0.00000 -0.00428 -0.00428 -0.35002 D118 0.05618 0.00006 0.00000 0.00000 0.00000 0.05618 D119 0.48023 0.00026 0.00000 0.00647 0.00653 0.48676 D120 1.95456 0.00030 0.00000 0.01412 0.01411 1.96867 D121 -1.70383 -0.00036 0.00000 -0.01734 -0.01732 -1.72115 D122 0.82741 -0.00040 0.00000 -0.02175 -0.02173 0.80568 D123 1.22933 -0.00020 0.00000 -0.01747 -0.01745 1.21187 D124 1.65338 0.00000 0.00000 -0.01100 -0.01092 1.64246 D125 3.12771 0.00004 0.00000 -0.00335 -0.00335 3.12436 D126 -0.53068 -0.00061 0.00000 -0.03482 -0.03477 -0.56545 D127 -2.02437 -0.00007 0.00000 -0.00007 -0.00007 -2.02444 D128 -1.62245 0.00014 0.00000 0.00420 0.00421 -1.61824 D129 -1.19840 0.00034 0.00000 0.01067 0.01074 -1.18766 D130 0.27593 0.00037 0.00000 0.01833 0.01832 0.29425 D131 2.90072 -0.00028 0.00000 -0.01314 -0.01310 2.88762 Item Value Threshold Converged? Maximum Force 0.002161 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.054564 0.001800 NO RMS Displacement 0.008746 0.001200 NO Predicted change in Energy=-1.426236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.017995 -1.206454 -0.244884 2 6 0 -1.415218 0.001568 0.306525 3 1 0 -1.332094 -2.124119 0.218803 4 1 0 -0.871042 -1.272979 -1.306553 5 6 0 -1.022125 1.208346 -0.244904 6 1 0 -1.780337 0.001091 1.318331 7 1 0 -1.329209 2.126355 0.222925 8 1 0 -0.873511 1.280183 -1.306039 9 6 0 1.018852 1.206006 0.243720 10 6 0 1.412280 -0.001544 -0.306114 11 1 0 1.328807 2.122933 -0.224497 12 1 0 0.873903 1.279329 1.305325 13 6 0 1.019502 -1.210330 0.246654 14 1 0 1.776699 -0.002346 -1.318217 15 1 0 1.333208 -2.127065 -0.219693 16 1 0 0.878253 -1.281998 1.309003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386057 0.000000 3 H 1.075068 2.129119 0.000000 4 H 1.073854 2.126644 1.806576 0.000000 5 C 2.414804 1.383803 3.378821 2.703128 0.000000 6 H 2.117302 1.075669 2.434420 3.056155 2.115669 7 H 3.379839 2.128170 4.250477 3.755621 1.075130 8 H 2.707451 2.128066 3.758285 2.553163 1.073897 9 C 3.194909 2.716489 4.076433 3.481438 2.098653 10 C 2.713263 2.893109 3.508910 2.798389 2.719174 11 H 4.073416 3.508825 5.031338 4.188365 2.522651 12 H 3.487340 2.805415 4.198858 4.047346 2.450136 13 C 2.095953 2.720321 2.523052 2.447557 3.203103 14 H 3.226800 3.581639 4.065581 2.936865 3.232830 15 H 2.525137 3.515939 2.701134 2.601815 4.083282 16 H 2.452759 2.812919 2.604484 3.146624 3.496838 6 7 8 9 10 6 H 0.000000 7 H 2.433141 0.000000 8 H 3.057078 1.805935 0.000000 9 C 3.231419 2.522075 2.447098 0.000000 10 C 3.582127 3.510498 2.804908 1.383937 0.000000 11 H 4.068084 2.695413 2.594256 1.075200 2.127682 12 H 2.946023 2.596679 3.142081 1.073961 2.127727 13 C 3.233440 4.080499 3.492421 2.416338 1.385998 14 H 4.427629 4.068556 2.944255 2.115205 1.075711 15 H 4.072926 5.037455 4.202272 3.379783 2.128746 16 H 2.952034 4.203489 4.058558 2.710122 2.129167 11 12 13 14 15 11 H 0.000000 12 H 1.805259 0.000000 13 C 3.380576 2.709315 0.000000 14 H 2.431798 3.056256 2.116931 0.000000 15 H 4.250003 3.760340 1.075311 2.432667 0.000000 16 H 3.761406 2.561334 1.074092 3.057286 1.805003 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 0.986992 1.229069 -0.255696 2 6 0 1.417225 0.031114 0.292899 3 1 0 1.284224 2.154223 0.204212 4 1 0 0.828443 1.291072 -1.315969 5 6 0 1.046861 -1.184992 -0.253754 6 1 0 1.791849 0.041076 1.301175 7 1 0 1.379493 -2.095179 0.211885 8 1 0 0.889851 -1.261351 -1.313363 9 6 0 -0.988882 -1.229234 0.254317 10 6 0 -1.415295 -0.031660 -0.292740 11 1 0 -1.282032 -2.153559 -0.210162 12 1 0 -0.832181 -1.298079 1.314551 13 6 0 -1.045281 1.186446 0.255255 14 1 0 -1.789253 -0.040329 -1.301320 15 1 0 -1.384489 2.095208 -0.208838 16 1 0 -0.895618 1.262468 1.316148 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5722725 3.8819181 2.4147986 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 230.0828630833 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) = -231.618427612 A.U. after 11 cycles Convg = 0.8824D-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 0.005356911 0.000308738 0.001651594 2 6 -0.001434956 -0.000483623 -0.000012833 3 1 0.000700717 -0.000356512 0.000060106 4 1 0.000308026 -0.000285815 0.000195188 5 6 0.004723562 0.000166180 0.001346352 6 1 -0.000134945 0.000015121 0.000155187 7 1 0.000506421 0.000231794 0.000075776 8 1 0.000301837 -0.000151584 0.000293435 9 6 -0.003960005 0.000214622 -0.001069758 10 6 0.001893446 -0.000098704 0.000221685 11 1 -0.000664415 0.000222439 -0.000183546 12 1 -0.000587885 -0.000187041 -0.000313480 13 6 -0.005549986 0.000406961 -0.001659288 14 1 0.000025812 -0.000051649 -0.000197467 15 1 -0.000834043 -0.000197907 -0.000212744 16 1 -0.000650497 0.000246981 -0.000350206 ------------------------------------------------------------------- Cartesian Forces: Max 0.005549986 RMS 0.001554764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001198829 RMS 0.000243877 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 --- -0.02317 0.00614 0.01628 0.01935 0.02238 Eigenvalues --- 0.02489 0.03379 0.03798 0.03866 0.04036 Eigenvalues --- 0.04161 0.04193 0.04528 0.04835 0.04873 Eigenvalues --- 0.05168 0.05410 0.05854 0.06062 0.06210 Eigenvalues --- 0.06557 0.06989 0.07186 0.07232 0.09619 Eigenvalues --- 0.10301 0.10368 0.12688 0.24967 0.25185 Eigenvalues --- 0.25783 0.26933 0.27609 0.27978 0.28566 Eigenvalues --- 0.28632 0.31925 0.32675 0.33650 0.34392 Eigenvalues --- 0.36483 0.36487 Eigenvectors required to have negative eigenvalues: R18 R5 R22 R20 R14 1 -0.32298 0.30680 -0.24481 -0.23824 0.23164 R6 R15 R23 R7 R21 1 0.22893 0.17016 -0.16861 0.16011 -0.15739 RFO step: Lambda0=3.876032136D-06 Lambda=-1.45830636D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.755 Iteration 1 RMS(Cart)= 0.00886384 RMS(Int)= 0.00010514 Iteration 2 RMS(Cart)= 0.00007430 RMS(Int)= 0.00007007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61927 0.00039 0.00000 0.00331 0.00321 2.62248 R2 2.03158 0.00043 0.00000 0.00077 0.00065 2.03224 R3 2.02929 0.00013 0.00000 0.00071 0.00058 2.02986 R4 5.12732 -0.00032 0.00000 -0.06158 -0.06152 5.06581 R5 3.96078 -0.00120 0.00000 -0.09836 -0.09838 3.86240 R6 4.77182 -0.00097 0.00000 -0.07751 -0.07745 4.69436 R7 4.63504 -0.00089 0.00000 -0.07144 -0.07141 4.56363 R8 2.61501 0.00060 0.00000 0.00659 0.00651 2.62152 R9 2.03272 0.00019 0.00000 0.00034 0.00034 2.03306 R10 5.13342 -0.00015 0.00000 -0.06072 -0.06070 5.07272 R11 5.30147 -0.00023 0.00000 -0.03715 -0.03709 5.26437 R12 5.14066 -0.00047 0.00000 -0.06045 -0.06042 5.08024 R13 5.31565 -0.00044 0.00000 -0.04313 -0.04308 5.27257 R14 4.76788 -0.00085 0.00000 -0.07668 -0.07664 4.69124 R15 4.62521 -0.00088 0.00000 -0.07252 -0.07247 4.55274 R16 2.03170 0.00035 0.00000 0.00089 0.00081 2.03251 R17 2.02937 0.00010 0.00000 0.00098 0.00093 2.03030 R18 3.96588 -0.00097 0.00000 -0.10145 -0.10152 3.86436 R19 5.13849 -0.00027 0.00000 -0.06151 -0.06149 5.07700 R20 4.76712 -0.00073 0.00000 -0.07680 -0.07678 4.69033 R21 4.63009 -0.00074 0.00000 -0.06732 -0.06731 4.56278 R22 4.76603 -0.00070 0.00000 -0.07621 -0.07621 4.68982 R23 4.62435 -0.00066 0.00000 -0.06725 -0.06722 4.55712 R24 5.30051 -0.00025 0.00000 -0.03783 -0.03776 5.26275 R25 2.61526 0.00048 0.00000 0.00625 0.00615 2.62141 R26 2.03183 0.00036 0.00000 0.00085 0.00077 2.03260 R27 2.02949 0.00010 0.00000 0.00087 0.00082 2.03031 R28 2.61916 0.00033 0.00000 0.00331 0.00324 2.62239 R29 2.03280 0.00019 0.00000 0.00041 0.00041 2.03321 R30 2.03204 0.00039 0.00000 0.00081 0.00069 2.03273 R31 2.02974 0.00016 0.00000 0.00060 0.00052 2.03025 A1 2.08132 -0.00006 0.00000 -0.00417 -0.00433 2.07698 A2 2.07890 0.00003 0.00000 -0.00417 -0.00432 2.07458 A3 1.44913 0.00014 0.00000 0.00629 0.00628 1.45541 A4 2.19029 0.00035 0.00000 0.01845 0.01858 2.20887 A5 1.99711 -0.00009 0.00000 -0.00628 -0.00643 1.99068 A6 2.27903 0.00008 0.00000 0.01394 0.01399 2.29301 A7 1.52732 -0.00012 0.00000 0.00219 0.00214 1.52946 A8 1.49707 -0.00006 0.00000 0.00320 0.00315 1.50022 A9 1.45315 0.00002 0.00000 0.00597 0.00599 1.45915 A10 1.43019 -0.00004 0.00000 0.00452 0.00447 1.43466 A11 2.11605 0.00020 0.00000 0.01592 0.01602 2.13206 A12 0.83406 0.00022 0.00000 0.01187 0.01196 0.84602 A13 0.84397 0.00019 0.00000 0.01158 0.01168 0.85565 A14 0.74158 0.00026 0.00000 0.01133 0.01143 0.75301 A15 2.11779 -0.00020 0.00000 -0.00679 -0.00702 2.11077 A16 2.06133 0.00006 0.00000 0.00038 0.00035 2.06168 A17 1.69153 -0.00013 0.00000 -0.00574 -0.00572 1.68581 A18 1.88047 -0.00013 0.00000 -0.00712 -0.00717 1.87330 A19 2.06194 0.00004 0.00000 -0.00040 -0.00042 2.06152 A20 1.69662 -0.00014 0.00000 -0.00646 -0.00645 1.69017 A21 1.88425 -0.00013 0.00000 -0.00719 -0.00722 1.87703 A22 1.90296 0.00006 0.00000 0.00280 0.00279 1.90575 A23 1.51304 0.00003 0.00000 -0.00060 -0.00059 1.51246 A24 1.90107 0.00009 0.00000 0.00305 0.00305 1.90412 A25 1.51209 0.00003 0.00000 -0.00060 -0.00060 1.51149 A26 0.92110 0.00016 0.00000 0.01171 0.01176 0.93286 A27 1.02393 0.00016 0.00000 0.01132 0.01136 1.03529 A28 1.02447 0.00016 0.00000 0.01050 0.01051 1.03498 A29 0.94674 0.00013 0.00000 0.00799 0.00799 0.95473 A30 2.08299 -0.00004 0.00000 -0.00496 -0.00517 2.07783 A31 2.08449 -0.00008 0.00000 -0.00650 -0.00671 2.07778 A32 1.44573 0.00009 0.00000 0.00580 0.00579 1.45152 A33 2.18668 0.00030 0.00000 0.01836 0.01847 2.20515 A34 1.99586 0.00001 0.00000 -0.00612 -0.00637 1.98949 A35 2.27238 0.00011 0.00000 0.01630 0.01637 2.28875 A36 1.52388 -0.00011 0.00000 0.00448 0.00444 1.52832 A37 1.49169 -0.00003 0.00000 0.00513 0.00510 1.49679 A38 1.42505 0.00003 0.00000 0.00900 0.00897 1.43402 A39 2.11316 0.00020 0.00000 0.02003 0.02012 2.13328 A40 0.83276 0.00023 0.00000 0.01214 0.01223 0.84499 A41 0.84240 0.00018 0.00000 0.01142 0.01149 0.85390 A42 0.74248 0.00022 0.00000 0.01096 0.01104 0.75352 A43 0.83359 0.00024 0.00000 0.01221 0.01230 0.84589 A44 0.84353 0.00018 0.00000 0.01148 0.01155 0.85508 A45 1.44753 0.00007 0.00000 0.00556 0.00555 1.45308 A46 2.27377 0.00010 0.00000 0.01595 0.01602 2.28979 A47 0.74331 0.00020 0.00000 0.01080 0.01088 0.75419 A48 2.18928 0.00028 0.00000 0.01805 0.01816 2.20744 A49 1.52438 -0.00013 0.00000 0.00421 0.00417 1.52855 A50 1.42789 -0.00001 0.00000 0.00927 0.00924 1.43713 A51 1.49201 -0.00005 0.00000 0.00457 0.00454 1.49654 A52 2.11715 0.00014 0.00000 0.02012 0.02021 2.13736 A53 2.08190 -0.00004 0.00000 -0.00534 -0.00553 2.07637 A54 2.08365 -0.00006 0.00000 -0.00662 -0.00683 2.07682 A55 1.99451 0.00003 0.00000 -0.00553 -0.00578 1.98872 A56 0.92127 0.00019 0.00000 0.01189 0.01193 0.93320 A57 1.02516 0.00018 0.00000 0.01078 0.01079 1.03596 A58 1.69500 -0.00008 0.00000 -0.00612 -0.00611 1.68889 A59 1.90111 0.00008 0.00000 0.00238 0.00239 1.90350 A60 1.69650 -0.00016 0.00000 -0.00522 -0.00522 1.69128 A61 1.90160 0.00008 0.00000 0.00218 0.00219 1.90379 A62 1.88575 -0.00017 0.00000 -0.00647 -0.00653 1.87921 A63 1.51176 0.00004 0.00000 -0.00131 -0.00129 1.51048 A64 2.11996 -0.00020 0.00000 -0.00648 -0.00670 2.11325 A65 2.06095 0.00005 0.00000 -0.00037 -0.00040 2.06055 A66 2.06076 0.00005 0.00000 0.00010 0.00007 2.06084 A67 0.83308 0.00025 0.00000 0.01171 0.01180 0.84488 A68 0.84202 0.00023 0.00000 0.01165 0.01173 0.85375 A69 1.44434 0.00020 0.00000 0.00588 0.00588 1.45022 A70 2.27898 0.00006 0.00000 0.01313 0.01317 2.29215 A71 0.74335 0.00023 0.00000 0.01112 0.01122 0.75457 A72 2.18413 0.00043 0.00000 0.01770 0.01782 2.20195 A73 1.52914 -0.00017 0.00000 0.00178 0.00174 1.53088 A74 1.43456 -0.00002 0.00000 0.00569 0.00562 1.44018 A75 1.55892 0.00017 0.00000 0.00712 0.00713 1.56606 A76 1.49904 -0.00014 0.00000 0.00213 0.00208 1.50112 A77 2.12277 0.00018 0.00000 0.01687 0.01693 2.13970 A78 2.08046 -0.00010 0.00000 -0.00446 -0.00460 2.07587 A79 2.08280 -0.00004 0.00000 -0.00475 -0.00488 2.07792 A80 1.99372 0.00000 0.00000 -0.00516 -0.00533 1.98839 D1 3.12720 -0.00020 0.00000 -0.00489 -0.00483 3.12237 D2 0.29908 0.00014 0.00000 0.01976 0.01976 0.31884 D3 2.32235 0.00016 0.00000 0.01952 0.01951 2.34186 D4 1.97224 0.00013 0.00000 0.01513 0.01511 1.98735 D5 -0.56089 -0.00047 0.00000 -0.03596 -0.03588 -0.59677 D6 2.89418 -0.00013 0.00000 -0.01131 -0.01129 2.88289 D7 -1.36574 -0.00011 0.00000 -0.01155 -0.01154 -1.37727 D8 -1.71584 -0.00014 0.00000 -0.01594 -0.01594 -1.73178 D9 0.80504 -0.00036 0.00000 -0.02424 -0.02418 0.78087 D10 -2.02307 -0.00002 0.00000 0.00041 0.00041 -2.02266 D11 0.00019 0.00000 0.00000 0.00017 0.00016 0.00036 D12 -0.34991 -0.00004 0.00000 -0.00422 -0.00424 -0.35415 D13 1.21138 -0.00025 0.00000 -0.01987 -0.01981 1.19158 D14 -1.61673 0.00009 0.00000 0.00478 0.00478 -1.61195 D15 0.40653 0.00011 0.00000 0.00453 0.00454 0.41107 D16 0.05643 0.00007 0.00000 0.00014 0.00013 0.05656 D17 -0.40437 0.00004 0.00000 0.00587 0.00594 -0.39843 D18 -0.86095 0.00004 0.00000 0.00455 0.00461 -0.85633 D19 -0.00038 0.00001 0.00000 -0.00033 -0.00031 -0.00069 D20 -2.14677 -0.00004 0.00000 0.00220 0.00224 -2.14453 D21 -2.54967 -0.00004 0.00000 0.00000 0.00001 -2.54966 D22 -3.00624 -0.00004 0.00000 -0.00132 -0.00132 -3.00756 D23 -2.14568 -0.00007 0.00000 -0.00619 -0.00624 -2.15192 D24 1.99111 -0.00012 0.00000 -0.00366 -0.00369 1.98742 D25 1.69929 0.00004 0.00000 -0.00101 -0.00100 1.69829 D26 1.24272 0.00004 0.00000 -0.00233 -0.00233 1.24039 D27 2.10329 0.00001 0.00000 -0.00720 -0.00726 2.09603 D28 -0.04311 -0.00004 0.00000 -0.00467 -0.00470 -0.04781 D29 -3.09651 -0.00005 0.00000 -0.00078 -0.00082 -3.09732 D30 2.73011 -0.00005 0.00000 -0.00210 -0.00214 2.72796 D31 -2.69252 -0.00008 0.00000 -0.00697 -0.00707 -2.69959 D32 1.44428 -0.00013 0.00000 -0.00445 -0.00452 1.43976 D33 -2.07919 0.00012 0.00000 0.00374 0.00376 -2.07543 D34 -2.53576 0.00013 0.00000 0.00242 0.00244 -2.53333 D35 -1.67520 0.00009 0.00000 -0.00246 -0.00249 -1.67769 D36 2.46159 0.00004 0.00000 0.00007 0.00006 2.46166 D37 -3.11579 0.00019 0.00000 0.00257 0.00253 -3.11326 D38 0.56049 0.00043 0.00000 0.04054 0.04042 0.60091 D39 -0.80322 0.00037 0.00000 0.02415 0.02409 -0.77914 D40 -1.20658 0.00023 0.00000 0.02005 0.01998 -1.18660 D41 -0.28778 -0.00015 0.00000 -0.02195 -0.02193 -0.30971 D42 -2.89468 0.00009 0.00000 0.01603 0.01597 -2.87871 D43 2.02479 0.00003 0.00000 -0.00037 -0.00037 2.02442 D44 1.62142 -0.00010 0.00000 -0.00446 -0.00447 1.61696 D45 -2.31235 -0.00018 0.00000 -0.02121 -0.02120 -2.33356 D46 1.36393 0.00006 0.00000 0.01676 0.01669 1.38062 D47 0.00021 0.00000 0.00000 0.00036 0.00036 0.00057 D48 -0.40315 -0.00014 0.00000 -0.00373 -0.00374 -0.40689 D49 -1.96218 -0.00012 0.00000 -0.01696 -0.01694 -1.97912 D50 1.71410 0.00012 0.00000 0.02101 0.02096 1.73506 D51 0.35039 0.00006 0.00000 0.00461 0.00462 0.35501 D52 -0.05298 -0.00008 0.00000 0.00052 0.00052 -0.05246 D53 2.69394 0.00004 0.00000 0.00621 0.00632 2.70026 D54 1.67369 -0.00004 0.00000 0.00260 0.00265 1.67634 D55 -0.00038 0.00001 0.00000 -0.00033 -0.00031 -0.00069 D56 2.14211 0.00005 0.00000 0.00386 0.00390 2.14601 D57 -1.44344 0.00007 0.00000 0.00486 0.00493 -1.43851 D58 -2.46369 -0.00001 0.00000 0.00125 0.00126 -2.46243 D59 2.14542 0.00004 0.00000 -0.00168 -0.00170 2.14372 D60 -1.99527 0.00008 0.00000 0.00251 0.00252 -1.99276 D61 3.09937 -0.00004 0.00000 0.00038 0.00041 3.09978 D62 2.07912 -0.00011 0.00000 -0.00323 -0.00326 2.07586 D63 0.40505 -0.00007 0.00000 -0.00616 -0.00622 0.39883 D64 2.54754 -0.00002 0.00000 -0.00197 -0.00201 2.54553 D65 -2.72767 0.00000 0.00000 0.00159 0.00163 -2.72604 D66 2.53527 -0.00008 0.00000 -0.00202 -0.00204 2.53323 D67 0.86120 -0.00003 0.00000 -0.00495 -0.00500 0.85620 D68 3.00369 0.00001 0.00000 -0.00076 -0.00078 3.00290 D69 -2.69017 -0.00008 0.00000 -0.00672 -0.00681 -2.69699 D70 -1.66883 0.00000 0.00000 -0.00252 -0.00255 -1.67138 D71 -0.00042 0.00001 0.00000 -0.00070 -0.00069 -0.00111 D72 -2.14003 -0.00007 0.00000 -0.00527 -0.00532 -2.14535 D73 1.44472 -0.00009 0.00000 -0.00423 -0.00431 1.44042 D74 2.46607 0.00000 0.00000 -0.00003 -0.00004 2.46603 D75 -2.14871 0.00000 0.00000 0.00178 0.00182 -2.14689 D76 1.99487 -0.00008 0.00000 -0.00279 -0.00281 1.99206 D77 -3.09434 -0.00004 0.00000 -0.00032 -0.00036 -3.09469 D78 -2.07299 0.00005 0.00000 0.00388 0.00391 -2.06908 D79 -0.40458 0.00005 0.00000 0.00569 0.00577 -0.39881 D80 -2.54419 -0.00003 0.00000 0.00112 0.00114 -2.54305 D81 2.73185 -0.00004 0.00000 -0.00163 -0.00167 2.73018 D82 -2.52999 0.00005 0.00000 0.00257 0.00260 -2.52739 D83 -0.86158 0.00005 0.00000 0.00439 0.00446 -0.85712 D84 -3.00119 -0.00003 0.00000 -0.00019 -0.00017 -3.00136 D85 -0.91967 0.00022 0.00000 0.01229 0.01240 -0.90727 D86 0.40525 -0.00007 0.00000 -0.00640 -0.00647 0.39878 D87 -0.00042 0.00001 0.00000 -0.00070 -0.00069 -0.00111 D88 2.14668 0.00002 0.00000 -0.00234 -0.00236 2.14432 D89 2.54702 0.00000 0.00000 -0.00141 -0.00145 2.54557 D90 2.14135 0.00007 0.00000 0.00429 0.00433 2.14568 D91 -1.99474 0.00009 0.00000 0.00265 0.00266 -1.99208 D92 3.09893 -0.00002 0.00000 0.00054 0.00055 3.09948 D93 2.69326 0.00006 0.00000 0.00623 0.00634 2.69959 D94 -1.44283 0.00007 0.00000 0.00460 0.00467 -1.43816 D95 2.07887 -0.00012 0.00000 -0.00335 -0.00339 2.07548 D96 1.67320 -0.00005 0.00000 0.00235 0.00239 1.67559 D97 -2.46289 -0.00003 0.00000 0.00071 0.00072 -2.46217 D98 -2.01857 -0.00015 0.00000 -0.00385 -0.00388 -2.02245 D99 2.02009 0.00014 0.00000 0.00372 0.00375 2.02384 D100 0.00019 0.00000 0.00000 0.00017 0.00016 0.00036 D101 -0.80673 0.00039 0.00000 0.02343 0.02339 -0.78334 D102 2.02335 0.00006 0.00000 -0.00112 -0.00111 2.02225 D103 -0.40370 -0.00016 0.00000 -0.00423 -0.00425 -0.40796 D104 -1.21063 0.00024 0.00000 0.01903 0.01897 -1.19165 D105 1.61946 -0.00009 0.00000 -0.00552 -0.00552 1.61393 D106 -2.31482 -0.00016 0.00000 -0.02069 -0.02068 -2.33550 D107 -3.12174 0.00024 0.00000 0.00256 0.00254 -3.11920 D108 -0.29166 -0.00009 0.00000 -0.02198 -0.02195 -0.31361 D109 1.36857 -0.00002 0.00000 0.01639 0.01631 1.38488 D110 0.56165 0.00038 0.00000 0.03964 0.03954 0.60118 D111 -2.89146 0.00005 0.00000 0.01509 0.01504 -2.87641 D112 0.00021 0.00000 0.00000 0.00036 0.00036 0.00057 D113 0.40641 0.00015 0.00000 0.00497 0.00497 0.41139 D114 0.83700 0.00022 0.00000 0.01160 0.01169 0.84869 D115 2.31890 0.00016 0.00000 0.01832 0.01832 2.33722 D116 -1.37091 -0.00010 0.00000 -0.01191 -0.01187 -1.38278 D117 -0.35002 -0.00004 0.00000 -0.00410 -0.00411 -0.35413 D118 0.05618 0.00011 0.00000 0.00051 0.00050 0.05668 D119 0.48676 0.00018 0.00000 0.00714 0.00722 0.49398 D120 1.96867 0.00013 0.00000 0.01386 0.01385 1.98251 D121 -1.72115 -0.00014 0.00000 -0.01637 -0.01634 -1.73749 D122 0.80568 -0.00034 0.00000 -0.02351 -0.02347 0.78221 D123 1.21187 -0.00020 0.00000 -0.01890 -0.01885 1.19302 D124 1.64246 -0.00012 0.00000 -0.01227 -0.01214 1.63032 D125 3.12436 -0.00018 0.00000 -0.00555 -0.00551 3.11885 D126 -0.56545 -0.00044 0.00000 -0.03578 -0.03570 -0.60115 D127 -2.02444 -0.00001 0.00000 0.00112 0.00111 -2.02333 D128 -1.61824 0.00013 0.00000 0.00572 0.00573 -1.61252 D129 -1.18766 0.00021 0.00000 0.01235 0.01244 -1.17522 D130 0.29425 0.00015 0.00000 0.01908 0.01907 0.31332 D131 2.88762 -0.00011 0.00000 -0.01115 -0.01112 2.87650 Item Value Threshold Converged? Maximum Force 0.001199 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.049788 0.001800 NO RMS Displacement 0.008862 0.001200 NO Predicted change in Energy=-7.614575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.992449 -1.205930 -0.239040 2 6 0 -1.404990 0.001075 0.307604 3 1 0 -1.313962 -2.123476 0.220585 4 1 0 -0.854656 -1.273544 -1.302176 5 6 0 -0.995778 1.208574 -0.239163 6 1 0 -1.771525 0.000815 1.319088 7 1 0 -1.312345 2.125896 0.224654 8 1 0 -0.860941 1.280652 -1.302616 9 6 0 0.992657 1.206191 0.238191 10 6 0 1.401719 -0.001964 -0.307084 11 1 0 1.311949 2.122166 -0.226540 12 1 0 0.861534 1.279591 1.302022 13 6 0 0.994235 -1.209915 0.241144 14 1 0 1.766782 -0.002698 -1.319187 15 1 0 1.314869 -2.126257 -0.222093 16 1 0 0.862872 -1.282201 1.304994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387758 0.000000 3 H 1.075415 2.128280 0.000000 4 H 1.074158 2.125773 1.803371 0.000000 5 C 2.414506 1.387250 3.378634 2.703853 0.000000 6 H 2.119188 1.075847 2.434889 3.055432 2.118634 7 H 3.379114 2.128457 4.249375 3.754582 1.075556 8 H 2.707688 2.127467 3.756788 2.554204 1.074388 9 C 3.160178 2.684369 4.050615 3.454618 2.044932 10 C 2.680709 2.873233 3.486283 2.774590 2.686635 11 H 4.048040 3.487993 5.012066 4.169175 2.482018 12 H 3.462649 2.785786 4.181286 4.030590 2.414519 13 C 2.043895 2.688345 2.482497 2.409209 3.168586 14 H 3.198099 3.564632 4.044698 2.913293 3.203962 15 H 2.484150 3.493387 2.665844 2.569151 4.057151 16 H 2.414969 2.790123 2.573382 3.122069 3.470297 6 7 8 9 10 6 H 0.000000 7 H 2.434050 0.000000 8 H 3.056219 1.802986 0.000000 9 C 3.203431 2.481748 2.411526 0.000000 10 C 3.565658 3.489510 2.784927 1.387190 0.000000 11 H 4.049309 2.662801 2.566620 1.075608 2.127552 12 H 2.927209 2.569572 3.122669 1.074392 2.126831 13 C 3.205817 4.055641 3.468112 2.416109 1.387711 14 H 4.413629 4.049122 2.924413 2.118044 1.075929 15 H 4.052838 5.018231 4.184340 3.379481 2.127765 16 H 2.930252 4.184953 4.042200 2.710537 2.127947 11 12 13 14 15 11 H 0.000000 12 H 1.802584 0.000000 13 C 3.379710 2.709376 0.000000 14 H 2.432242 3.055238 2.118687 0.000000 15 H 4.248426 3.758756 1.075675 2.432559 0.000000 16 H 3.759918 2.561794 1.074365 3.056224 1.802423 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 0.945584 1.238949 -0.256444 2 6 0 1.408520 0.047716 0.284411 3 1 0 1.242598 2.167720 0.197080 4 1 0 0.788210 1.300248 -1.317241 5 6 0 1.032486 -1.173992 -0.254561 6 1 0 1.791276 0.062091 1.289766 7 1 0 1.388141 -2.079154 0.204800 8 1 0 0.882897 -1.252199 -1.315606 9 6 0 -0.946788 -1.239727 0.255239 10 6 0 -1.406265 -0.047221 -0.284305 11 1 0 -1.241720 -2.166858 -0.203428 12 1 0 -0.795867 -1.307037 1.316847 13 6 0 -1.031951 1.174881 0.256157 14 1 0 -1.787595 -0.060552 -1.290303 15 1 0 -1.391625 2.078923 -0.202557 16 1 0 -0.885833 1.253177 1.317655 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5793813 3.9954852 2.4567745 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 231.2946306782 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. DSYEVD returned Info= 149 IAlg= 4 N= 74 NDim= 74 NE2= 401125 trying DSYEV. SCF Done: E(RHF) = -231.619166020 A.U. after 12 cycles Convg = 0.2305D-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 0.001583770 0.000340714 0.000336320 2 6 -0.001782262 -0.000068333 0.000361086 3 1 0.000666326 -0.000407058 0.000201724 4 1 0.000042129 -0.000287594 0.000090115 5 6 0.001784928 -0.000369213 0.000412255 6 1 -0.000194486 -0.000011873 -0.000010067 7 1 0.000500804 0.000242601 0.000176800 8 1 0.000213012 -0.000036431 0.000293518 9 6 -0.001083406 -0.000249912 -0.000166822 10 6 0.002378918 0.000136929 -0.000256842 11 1 -0.000657005 0.000270801 -0.000230075 12 1 -0.000493284 -0.000022935 -0.000275487 13 6 -0.001817343 0.000633028 -0.000427690 14 1 0.000092089 -0.000055635 -0.000008430 15 1 -0.000802140 -0.000256800 -0.000258147 16 1 -0.000432050 0.000141711 -0.000238257 ------------------------------------------------------------------- Cartesian Forces: Max 0.002378918 RMS 0.000701477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000456936 RMS 0.000137338 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 --- -0.02301 0.00679 0.01616 0.01942 0.02230 Eigenvalues --- 0.02453 0.03348 0.03774 0.03841 0.04012 Eigenvalues --- 0.04149 0.04205 0.04518 0.04830 0.04867 Eigenvalues --- 0.05172 0.05452 0.05898 0.06100 0.06191 Eigenvalues --- 0.06615 0.07068 0.07178 0.07269 0.09676 Eigenvalues --- 0.10375 0.10402 0.12851 0.24772 0.25003 Eigenvalues --- 0.25606 0.26730 0.27420 0.27751 0.28374 Eigenvalues --- 0.28395 0.31794 0.32526 0.33501 0.34210 Eigenvalues --- 0.36483 0.36487 Eigenvectors required to have negative eigenvalues: R18 R5 R22 R20 R14 1 -0.32361 0.30752 -0.24465 -0.23818 0.23111 R6 R15 R23 R7 R21 1 0.22826 0.16992 -0.16867 0.15998 -0.15779 RFO step: Lambda0=2.733667812D-07 Lambda=-2.18395883D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00458631 RMS(Int)= 0.00003192 Iteration 2 RMS(Cart)= 0.00002026 RMS(Int)= 0.00002189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62248 0.00024 0.00000 0.00262 0.00260 2.62508 R2 2.03224 0.00028 0.00000 0.00057 0.00053 2.03277 R3 2.02986 0.00002 0.00000 0.00032 0.00028 2.03015 R4 5.06581 0.00031 0.00000 -0.02267 -0.02265 5.04315 R5 3.86240 -0.00035 0.00000 -0.04750 -0.04751 3.81489 R6 4.69436 -0.00046 0.00000 -0.04179 -0.04179 4.65258 R7 4.56363 -0.00041 0.00000 -0.03829 -0.03828 4.52535 R8 2.62152 0.00023 0.00000 0.00371 0.00371 2.62523 R9 2.03306 0.00006 0.00000 0.00014 0.00014 2.03320 R10 5.07272 0.00024 0.00000 -0.02376 -0.02376 5.04896 R11 5.26437 -0.00004 0.00000 -0.01810 -0.01808 5.24629 R12 5.08024 0.00002 0.00000 -0.02703 -0.02703 5.05321 R13 5.27257 -0.00018 0.00000 -0.02301 -0.02298 5.24958 R14 4.69124 -0.00031 0.00000 -0.03937 -0.03936 4.65188 R15 4.55274 -0.00027 0.00000 -0.03557 -0.03557 4.51717 R16 2.03251 0.00022 0.00000 0.00045 0.00042 2.03292 R17 2.03030 -0.00002 0.00000 0.00011 0.00010 2.03040 R18 3.86436 -0.00028 0.00000 -0.04829 -0.04832 3.81604 R19 5.07700 0.00012 0.00000 -0.02588 -0.02588 5.05113 R20 4.69033 -0.00032 0.00000 -0.03935 -0.03935 4.65099 R21 4.56278 -0.00044 0.00000 -0.03738 -0.03738 4.52540 R22 4.68982 -0.00031 0.00000 -0.03860 -0.03859 4.65123 R23 4.55712 -0.00033 0.00000 -0.03570 -0.03570 4.52142 R24 5.26275 -0.00005 0.00000 -0.01843 -0.01840 5.24435 R25 2.62141 0.00020 0.00000 0.00357 0.00356 2.62497 R26 2.03260 0.00022 0.00000 0.00039 0.00035 2.03296 R27 2.03031 0.00000 0.00000 0.00004 0.00002 2.03032 R28 2.62239 0.00021 0.00000 0.00269 0.00270 2.62510 R29 2.03321 0.00004 0.00000 0.00010 0.00010 2.03332 R30 2.03273 0.00026 0.00000 0.00046 0.00041 2.03315 R31 2.03025 0.00002 0.00000 0.00000 -0.00003 2.03023 A1 2.07698 -0.00003 0.00000 -0.00146 -0.00149 2.07550 A2 2.07458 0.00008 0.00000 -0.00170 -0.00175 2.07283 A3 1.45541 0.00014 0.00000 0.00428 0.00428 1.45969 A4 2.20887 0.00020 0.00000 0.01050 0.01054 2.21941 A5 1.99068 -0.00005 0.00000 -0.00370 -0.00372 1.98696 A6 2.29301 -0.00011 0.00000 0.00431 0.00430 2.29732 A7 1.52946 -0.00018 0.00000 -0.00145 -0.00147 1.52799 A8 1.50022 -0.00011 0.00000 0.00011 0.00009 1.50031 A9 1.45915 0.00000 0.00000 0.00311 0.00312 1.46227 A10 1.43466 -0.00006 0.00000 0.00161 0.00159 1.43625 A11 2.13206 0.00006 0.00000 0.00787 0.00789 2.13996 A12 0.84602 0.00007 0.00000 0.00588 0.00590 0.85192 A13 0.85565 0.00005 0.00000 0.00519 0.00521 0.86086 A14 0.75301 0.00014 0.00000 0.00640 0.00643 0.75944 A15 2.11077 -0.00023 0.00000 -0.00461 -0.00469 2.10608 A16 2.06168 0.00008 0.00000 0.00023 0.00023 2.06191 A17 1.68581 -0.00015 0.00000 -0.00406 -0.00406 1.68175 A18 1.87330 -0.00011 0.00000 -0.00462 -0.00463 1.86867 A19 2.06152 0.00008 0.00000 0.00008 0.00007 2.06160 A20 1.69017 -0.00022 0.00000 -0.00544 -0.00544 1.68473 A21 1.87703 -0.00019 0.00000 -0.00586 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-2.53082 D35 -1.67769 0.00012 0.00000 -0.00038 -0.00040 -1.67809 D36 2.46166 0.00005 0.00000 0.00086 0.00086 2.46252 D37 -3.11326 0.00020 0.00000 0.00370 0.00367 -3.10959 D38 0.60091 0.00022 0.00000 0.02065 0.02060 0.62152 D39 -0.77914 0.00020 0.00000 0.01355 0.01352 -0.76562 D40 -1.18660 0.00010 0.00000 0.01135 0.01132 -1.17528 D41 -0.30971 -0.00002 0.00000 -0.01048 -0.01048 -0.32019 D42 -2.87871 0.00001 0.00000 0.00646 0.00645 -2.87226 D43 2.02442 -0.00001 0.00000 -0.00063 -0.00063 2.02379 D44 1.61696 -0.00011 0.00000 -0.00283 -0.00283 1.61413 D45 -2.33356 -0.00001 0.00000 -0.00973 -0.00973 -2.34329 D46 1.38062 0.00001 0.00000 0.00721 0.00720 1.38782 D47 0.00057 -0.00001 0.00000 0.00012 0.00012 0.00069 D48 -0.40689 -0.00011 0.00000 -0.00208 -0.00208 -0.40897 D49 -1.97912 -0.00003 0.00000 -0.00778 -0.00778 -1.98690 D50 1.73506 0.00000 0.00000 0.00916 0.00915 1.74421 D51 0.35501 -0.00002 0.00000 0.00207 0.00207 0.35708 D52 -0.05246 -0.00012 0.00000 -0.00013 -0.00013 -0.05258 D53 2.70026 0.00000 0.00000 0.00382 0.00385 2.70411 D54 1.67634 -0.00007 0.00000 0.00121 0.00123 1.67757 D55 -0.00069 0.00001 0.00000 0.00000 0.00000 -0.00070 D56 2.14601 0.00004 0.00000 0.00417 0.00419 2.15020 D57 -1.43851 0.00004 0.00000 0.00283 0.00285 -1.43566 D58 -2.46243 -0.00003 0.00000 0.00022 0.00023 -2.46220 D59 2.14372 0.00005 0.00000 -0.00099 -0.00101 2.14272 D60 -1.99276 0.00008 0.00000 0.00318 0.00319 -1.98957 D61 3.09978 -0.00001 0.00000 0.00025 0.00027 3.10005 D62 2.07586 -0.00009 0.00000 -0.00235 -0.00236 2.07350 D63 0.39883 0.00000 0.00000 -0.00357 -0.00359 0.39524 D64 2.54553 0.00002 0.00000 0.00060 0.00060 2.54613 D65 -2.72604 0.00000 0.00000 0.00115 0.00117 -2.72487 D66 2.53323 -0.00007 0.00000 -0.00146 -0.00146 2.53177 D67 0.85620 0.00001 0.00000 -0.00267 -0.00269 0.85350 D68 3.00290 0.00004 0.00000 0.00150 0.00150 3.00440 D69 -2.69699 -0.00003 0.00000 -0.00461 -0.00465 -2.70164 D70 -1.67138 0.00001 0.00000 -0.00249 -0.00251 -1.67388 D71 -0.00111 0.00001 0.00000 -0.00022 -0.00022 -0.00133 D72 -2.14535 -0.00007 0.00000 -0.00541 -0.00543 -2.15078 D73 1.44042 -0.00004 0.00000 -0.00288 -0.00291 1.43751 D74 2.46603 0.00000 0.00000 -0.00076 -0.00076 2.46527 D75 -2.14689 0.00000 0.00000 0.00150 0.00152 -2.14537 D76 1.99206 -0.00008 0.00000 -0.00368 -0.00369 1.98837 D77 -3.09469 -0.00003 0.00000 -0.00089 -0.00091 -3.09560 D78 -2.06908 0.00001 0.00000 0.00123 0.00124 -2.06784 D79 -0.39881 0.00001 0.00000 0.00350 0.00352 -0.39529 D80 -2.54305 -0.00007 0.00000 -0.00169 -0.00169 -2.54474 D81 2.73018 -0.00001 0.00000 -0.00141 -0.00143 2.72875 D82 -2.52739 0.00003 0.00000 0.00071 0.00072 -2.52667 D83 -0.85712 0.00003 0.00000 0.00298 0.00300 -0.85412 D84 -3.00136 -0.00005 0.00000 -0.00221 -0.00221 -3.00357 D85 -0.90727 0.00008 0.00000 0.00592 0.00593 -0.90134 D86 0.39878 -0.00001 0.00000 -0.00379 -0.00381 0.39497 D87 -0.00111 0.00001 0.00000 -0.00022 -0.00022 -0.00133 D88 2.14432 0.00003 0.00000 -0.00182 -0.00183 2.14249 D89 2.54557 0.00005 0.00000 0.00094 0.00094 2.54650 D90 2.14568 0.00007 0.00000 0.00450 0.00453 2.15020 D91 -1.99208 0.00009 0.00000 0.00290 0.00291 -1.98917 D92 3.09948 0.00000 0.00000 0.00043 0.00045 3.09993 D93 2.69959 0.00002 0.00000 0.00399 0.00404 2.70363 D94 -1.43816 0.00004 0.00000 0.00239 0.00243 -1.43574 D95 2.07548 -0.00008 0.00000 -0.00231 -0.00232 2.07316 D96 1.67559 -0.00006 0.00000 0.00125 0.00127 1.67686 D97 -2.46217 -0.00004 0.00000 -0.00034 -0.00034 -2.46251 D98 -2.02245 -0.00013 0.00000 -0.00323 -0.00324 -2.02569 D99 2.02384 0.00012 0.00000 0.00260 0.00260 2.02644 D100 0.00036 -0.00001 0.00000 0.00000 0.00000 0.00036 D101 -0.78334 0.00027 0.00000 0.01446 0.01442 -0.76892 D102 2.02225 0.00002 0.00000 -0.00075 -0.00075 2.02150 D103 -0.40796 -0.00011 0.00000 -0.00210 -0.00209 -0.41004 D104 -1.19165 0.00017 0.00000 0.01236 0.01233 -1.17932 D105 1.61393 -0.00008 0.00000 -0.00285 -0.00284 1.61109 D106 -2.33550 0.00003 0.00000 -0.00857 -0.00857 -2.34407 D107 -3.11920 0.00031 0.00000 0.00589 0.00585 -3.11334 D108 -0.31361 0.00006 0.00000 -0.00932 -0.00932 -0.32293 D109 1.38488 -0.00008 0.00000 0.00562 0.00562 1.39050 D110 0.60118 0.00020 0.00000 0.02007 0.02003 0.62122 D111 -2.87641 -0.00005 0.00000 0.00486 0.00486 -2.87156 D112 0.00057 -0.00001 0.00000 0.00012 0.00012 0.00069 D113 0.41139 0.00011 0.00000 0.00242 0.00241 0.41380 D114 0.84869 0.00008 0.00000 0.00562 0.00565 0.85434 D115 2.33722 -0.00003 0.00000 0.00768 0.00769 2.34491 D116 -1.38278 -0.00002 0.00000 -0.00515 -0.00515 -1.38793 D117 -0.35413 0.00003 0.00000 -0.00158 -0.00159 -0.35572 D118 0.05668 0.00015 0.00000 0.00071 0.00071 0.05739 D119 0.49398 0.00012 0.00000 0.00392 0.00395 0.49792 D120 1.98251 0.00000 0.00000 0.00598 0.00598 1.98850 D121 -1.73749 0.00001 0.00000 -0.00686 -0.00685 -1.74434 D122 0.78221 -0.00024 0.00000 -0.01397 -0.01393 0.76827 D123 1.19302 -0.00012 0.00000 -0.01167 -0.01164 1.18138 D124 1.63032 -0.00015 0.00000 -0.00846 -0.00840 1.62192 D125 3.11885 -0.00027 0.00000 -0.00640 -0.00636 3.11249 D126 -0.60115 -0.00026 0.00000 -0.01924 -0.01920 -0.62035 D127 -2.02333 0.00001 0.00000 0.00125 0.00125 -2.02208 D128 -1.61252 0.00013 0.00000 0.00355 0.00355 -1.60897 D129 -1.17522 0.00010 0.00000 0.00676 0.00679 -1.16843 D130 0.31332 -0.00002 0.00000 0.00882 0.00882 0.32214 D131 2.87650 -0.00001 0.00000 -0.00402 -0.00401 2.87249 Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.024704 0.001800 NO RMS Displacement 0.004587 0.001200 NO Predicted change in Energy=-1.118019D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980660 -1.206072 -0.235725 2 6 0 -1.402012 0.000582 0.308467 3 1 0 -1.303276 -2.124224 0.222570 4 1 0 -0.847637 -1.275001 -1.299535 5 6 0 -0.982705 1.208121 -0.235534 6 1 0 -1.769562 0.000347 1.319663 7 1 0 -1.302108 2.125741 0.226259 8 1 0 -0.853035 1.280373 -1.299670 9 6 0 0.981065 1.206414 0.235032 10 6 0 1.399706 -0.001620 -0.308031 11 1 0 1.302148 2.122930 -0.227830 12 1 0 0.854055 1.279496 1.299393 13 6 0 0.981832 -1.208867 0.237545 14 1 0 1.765424 -0.002370 -1.319956 15 1 0 1.302987 -2.126102 -0.224069 16 1 0 0.853752 -1.280773 1.301806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389135 0.000000 3 H 1.075695 2.128832 0.000000 4 H 1.074308 2.126056 1.801552 0.000000 5 C 2.414194 1.389211 3.378928 2.704854 0.000000 6 H 2.120624 1.075923 2.436152 3.055594 2.120496 7 H 3.379014 2.129094 4.249967 3.754948 1.075778 8 H 2.707522 2.127287 3.756490 2.555380 1.074439 9 C 3.144848 2.671795 4.038753 3.443323 2.019364 10 C 2.668721 2.868745 3.477513 2.766791 2.672940 11 H 4.036524 3.479146 5.002941 4.161258 2.461196 12 H 3.449756 2.776219 4.171204 4.021895 2.394740 13 C 2.018753 2.674043 2.461671 2.390386 3.150403 14 H 3.188327 3.561519 4.037149 2.906561 3.192721 15 H 2.462038 3.481867 2.644258 2.550722 4.042469 16 H 2.394713 2.777960 2.555177 3.108333 3.454068 6 7 8 9 10 6 H 0.000000 7 H 2.435436 0.000000 8 H 3.056042 1.801325 0.000000 9 C 3.193271 2.461325 2.392635 0.000000 10 C 3.562815 3.480076 2.775193 1.389073 0.000000 11 H 4.041720 2.643550 2.550207 1.075795 2.128300 12 H 2.918904 2.552799 3.109547 1.074401 2.126688 13 C 3.194267 4.041796 3.453415 2.415282 1.389142 14 H 4.411770 4.040963 2.915847 2.119991 1.075984 15 H 4.042950 5.006744 4.172459 3.379359 2.128339 16 H 2.919480 4.172394 4.029921 2.709302 2.127410 11 12 13 14 15 11 H 0.000000 12 H 1.801271 0.000000 13 C 3.379355 2.708468 0.000000 14 H 2.433981 3.055284 2.120249 0.000000 15 H 4.249033 3.757735 1.075894 2.434143 0.000000 16 H 3.758462 2.560271 1.074350 3.055993 1.801301 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 0.940405 1.233112 -0.256928 2 6 0 1.407241 0.039637 0.279147 3 1 0 1.246073 2.160652 0.194024 4 1 0 0.783472 1.296939 -1.317793 5 6 0 1.011437 -1.180036 -0.255313 6 1 0 1.795490 0.051580 1.282506 7 1 0 1.366423 -2.087606 0.200317 8 1 0 0.861881 -1.257237 -1.316488 9 6 0 -0.941417 -1.233843 0.255858 10 6 0 -1.405559 -0.038908 -0.279144 11 1 0 -1.245693 -2.159707 -0.199692 12 1 0 -0.790361 -1.301991 1.317401 13 6 0 -1.011146 1.180433 0.256919 14 1 0 -1.792020 -0.049815 -1.283271 15 1 0 -1.367868 2.087569 -0.198495 16 1 0 -0.863167 1.257244 1.318253 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5843166 4.0464962 2.4751817 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 231.8402454531 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) = -231.619284636 A.U. after 11 cycles Convg = 0.7060D-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 -0.000215872 0.000431997 -0.000325935 2 6 -0.001226902 0.000119426 0.000328461 3 1 0.000486505 -0.000300896 0.000236344 4 1 -0.000155129 -0.000203269 0.000017727 5 6 0.000036461 -0.000638771 -0.000126878 6 1 -0.000215250 -0.000016919 -0.000090333 7 1 0.000373134 0.000209884 0.000204849 8 1 0.000020131 0.000007987 0.000135729 9 6 0.000381394 -0.000543399 0.000260910 10 6 0.001657631 0.000151166 -0.000271785 11 1 -0.000466961 0.000250909 -0.000201747 12 1 -0.000204290 0.000053213 -0.000098982 13 6 0.000052249 0.000693369 0.000092670 14 1 0.000161355 -0.000042420 0.000084293 15 1 -0.000549454 -0.000202976 -0.000182728 16 1 -0.000135005 0.000030700 -0.000062595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001657631 RMS 0.000403009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000365018 RMS 0.000092392 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 --- -0.02290 0.00741 0.01610 0.01946 0.02226 Eigenvalues --- 0.02439 0.03333 0.03760 0.03827 0.04002 Eigenvalues --- 0.04144 0.04208 0.04502 0.04822 0.04868 Eigenvalues --- 0.05168 0.05478 0.05919 0.06114 0.06187 Eigenvalues --- 0.06633 0.07106 0.07168 0.07293 0.09708 Eigenvalues --- 0.10402 0.10431 0.12920 0.24700 0.24930 Eigenvalues --- 0.25539 0.26642 0.27340 0.27660 0.28280 Eigenvalues --- 0.28305 0.31729 0.32460 0.33433 0.34115 Eigenvalues --- 0.36483 0.36487 Eigenvectors required to have negative eigenvalues: R18 R5 R22 R20 R14 1 -0.32243 0.30954 -0.24340 -0.23689 0.23186 R6 R15 R23 R7 R21 1 0.22905 0.17109 -0.16766 0.16094 -0.15686 RFO step: Lambda0=2.547265345D-08 Lambda=-2.26220891D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00084277 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62508 0.00003 0.00000 0.00040 0.00040 2.62548 R2 2.03277 0.00015 0.00000 0.00023 0.00023 2.03300 R3 2.03015 -0.00003 0.00000 -0.00003 -0.00003 2.03012 R4 5.04315 0.00037 0.00000 0.00369 0.00369 5.04685 R5 3.81489 0.00007 0.00000 -0.00159 -0.00159 3.81331 R6 4.65258 -0.00013 0.00000 -0.00475 -0.00476 4.64782 R7 4.52535 -0.00008 0.00000 -0.00338 -0.00338 4.52198 R8 2.62523 -0.00008 0.00000 0.00032 0.00032 2.62555 R9 2.03320 -0.00001 0.00000 -0.00003 -0.00003 2.03317 R10 5.04896 0.00026 0.00000 0.00209 0.00209 5.05105 R11 5.24629 0.00005 0.00000 -0.00034 -0.00034 5.24595 R12 5.05321 0.00014 0.00000 0.00015 0.00015 5.05336 R13 5.24958 -0.00003 0.00000 -0.00204 -0.00204 5.24754 R14 4.65188 -0.00002 0.00000 -0.00341 -0.00341 4.64847 R15 4.51717 0.00005 0.00000 -0.00108 -0.00108 4.51609 R16 2.03292 0.00013 0.00000 0.00017 0.00017 2.03309 R17 2.03040 -0.00005 0.00000 -0.00018 -0.00018 2.03021 R18 3.81604 0.00009 0.00000 -0.00224 -0.00224 3.81380 R19 5.05113 0.00019 0.00000 0.00094 0.00095 5.05207 R20 4.65099 -0.00004 0.00000 -0.00409 -0.00409 4.64690 R21 4.52540 -0.00014 0.00000 -0.00440 -0.00441 4.52100 R22 4.65123 -0.00004 0.00000 -0.00375 -0.00375 4.64748 R23 4.52142 -0.00006 0.00000 -0.00328 -0.00328 4.51814 R24 5.24435 0.00004 0.00000 -0.00037 -0.00037 5.24398 R25 2.62497 -0.00005 0.00000 0.00041 0.00041 2.62538 R26 2.03296 0.00013 0.00000 0.00015 0.00015 2.03311 R27 2.03032 -0.00003 0.00000 -0.00017 -0.00017 2.03015 R28 2.62510 -0.00001 0.00000 0.00040 0.00041 2.62550 R29 2.03332 -0.00002 0.00000 -0.00007 -0.00007 2.03325 R30 2.03315 0.00012 0.00000 0.00009 0.00009 2.03323 R31 2.03023 -0.00002 0.00000 -0.00012 -0.00012 2.03011 A1 2.07550 -0.00002 0.00000 0.00030 0.00030 2.07580 A2 2.07283 0.00008 0.00000 0.00036 0.00036 2.07319 A3 1.45969 0.00012 0.00000 0.00105 0.00105 1.46074 A4 2.21941 0.00009 0.00000 0.00136 0.00136 2.22077 A5 1.98696 -0.00002 0.00000 -0.00044 -0.00044 1.98652 A6 2.29732 -0.00017 0.00000 -0.00192 -0.00193 2.29539 A7 1.52799 -0.00014 0.00000 -0.00195 -0.00195 1.52604 A8 1.50031 -0.00011 0.00000 -0.00130 -0.00130 1.49901 A9 1.46227 0.00000 0.00000 0.00063 0.00063 1.46290 A10 1.43625 -0.00004 0.00000 -0.00006 -0.00006 1.43619 A11 2.13996 0.00000 0.00000 0.00059 0.00059 2.14054 A12 0.85192 -0.00002 0.00000 0.00020 0.00020 0.85211 A13 0.86086 -0.00002 0.00000 -0.00024 -0.00024 0.86063 A14 0.75944 0.00004 0.00000 0.00073 0.00073 0.76017 A15 2.10608 -0.00019 0.00000 -0.00111 -0.00111 2.10497 A16 2.06191 0.00007 0.00000 0.00017 0.00017 2.06209 A17 1.68175 -0.00014 0.00000 -0.00101 -0.00101 1.68074 A18 1.86867 -0.00009 0.00000 -0.00092 -0.00092 1.86775 A19 2.06160 0.00008 0.00000 0.00030 0.00030 2.06189 A20 1.68473 -0.00019 0.00000 -0.00201 -0.00201 1.68271 A21 1.87116 -0.00015 0.00000 -0.00203 -0.00204 1.86912 A22 1.90777 0.00005 0.00000 0.00065 0.00065 1.90842 A23 1.51301 0.00006 0.00000 0.00071 0.00071 1.51372 A24 1.90643 0.00006 0.00000 0.00081 0.00081 1.90724 A25 1.51199 0.00007 0.00000 0.00072 0.00072 1.51272 A26 0.93758 -0.00012 0.00000 -0.00057 -0.00057 0.93700 A27 1.03994 -0.00009 0.00000 -0.00049 -0.00049 1.03945 A28 1.03953 -0.00007 0.00000 -0.00031 -0.00031 1.03922 A29 0.95816 -0.00004 0.00000 -0.00029 -0.00029 0.95787 A30 2.07570 -0.00006 0.00000 0.00007 0.00007 2.07577 A31 2.07455 0.00010 0.00000 -0.00006 -0.00006 2.07449 A32 1.45679 0.00020 0.00000 0.00205 0.00205 1.45884 A33 2.21688 0.00017 0.00000 0.00255 0.00255 2.21943 A34 1.98627 0.00000 0.00000 -0.00016 -0.00017 1.98610 A35 2.29471 -0.00016 0.00000 -0.00127 -0.00128 2.29344 A36 1.52802 -0.00014 0.00000 -0.00180 -0.00180 1.52622 A37 1.49789 -0.00014 0.00000 -0.00111 -0.00111 1.49678 A38 1.43646 -0.00010 0.00000 -0.00072 -0.00072 1.43574 A39 2.14152 -0.00006 0.00000 -0.00017 -0.00017 2.14135 A40 0.85113 -0.00002 0.00000 0.00044 0.00044 0.85156 A41 0.85958 0.00001 0.00000 0.00031 0.00031 0.85989 A42 0.75958 0.00003 0.00000 0.00073 0.00073 0.76031 A43 0.85169 -0.00003 0.00000 0.00016 0.00016 0.85185 A44 0.86039 -0.00003 0.00000 0.00000 0.00000 0.86038 A45 1.45762 0.00017 0.00000 0.00162 0.00162 1.45924 A46 2.29499 -0.00018 0.00000 -0.00170 -0.00170 2.29329 A47 0.75989 0.00002 0.00000 0.00057 0.00057 0.76047 A48 2.21806 0.00012 0.00000 0.00188 0.00188 2.21994 A49 1.52790 -0.00014 0.00000 -0.00196 -0.00196 1.52594 A50 1.43888 -0.00015 0.00000 -0.00134 -0.00134 1.43754 A51 1.49721 -0.00012 0.00000 -0.00118 -0.00118 1.49603 A52 2.14446 -0.00013 0.00000 -0.00100 -0.00100 2.14346 A53 2.07459 -0.00005 0.00000 0.00047 0.00047 2.07506 A54 2.07383 0.00015 0.00000 0.00022 0.00022 2.07404 A55 1.98620 0.00000 0.00000 0.00000 -0.00001 1.98620 A56 0.93791 -0.00012 0.00000 -0.00065 -0.00065 0.93726 A57 1.04041 -0.00010 0.00000 -0.00052 -0.00052 1.03989 A58 1.68413 -0.00016 0.00000 -0.00166 -0.00166 1.68247 A59 1.90533 0.00006 0.00000 0.00072 0.00072 1.90605 A60 1.68560 -0.00022 0.00000 -0.00236 -0.00236 1.68325 A61 1.90580 0.00008 0.00000 0.00087 0.00087 1.90667 A62 1.87299 -0.00020 0.00000 -0.00235 -0.00235 1.87064 A63 1.51094 0.00009 0.00000 0.00090 0.00090 1.51184 A64 2.10783 -0.00023 0.00000 -0.00175 -0.00176 2.10607 A65 2.06090 0.00010 0.00000 0.00047 0.00047 2.06137 A66 2.06122 0.00008 0.00000 0.00039 0.00039 2.06161 A67 0.85105 0.00001 0.00000 0.00044 0.00044 0.85149 A68 0.85963 0.00000 0.00000 0.00023 0.00023 0.85986 A69 1.45606 0.00021 0.00000 0.00232 0.00232 1.45838 A70 2.29572 -0.00018 0.00000 -0.00204 -0.00204 2.29368 A71 0.76027 0.00002 0.00000 0.00033 0.00033 0.76060 A72 2.21430 0.00021 0.00000 0.00299 0.00299 2.21729 A73 1.52826 -0.00019 0.00000 -0.00257 -0.00257 1.52568 A74 1.44090 -0.00011 0.00000 -0.00120 -0.00120 1.43971 A75 1.57252 0.00013 0.00000 0.00236 0.00236 1.57489 A76 1.49971 -0.00015 0.00000 -0.00184 -0.00184 1.49788 A77 2.14587 -0.00010 0.00000 -0.00103 -0.00103 2.14483 A78 2.07442 -0.00005 0.00000 0.00058 0.00058 2.07500 A79 2.07497 0.00008 0.00000 -0.00034 -0.00035 2.07462 A80 1.98619 0.00001 0.00000 0.00007 0.00007 1.98625 D1 3.11578 -0.00022 0.00000 -0.00368 -0.00368 3.11210 D2 0.32644 -0.00013 0.00000 -0.00171 -0.00171 0.32473 D3 2.34932 -0.00014 0.00000 -0.00151 -0.00151 2.34781 D4 1.99307 -0.00009 0.00000 -0.00133 -0.00133 1.99174 D5 -0.61732 -0.00015 0.00000 -0.00344 -0.00344 -0.62076 D6 2.87652 -0.00006 0.00000 -0.00146 -0.00146 2.87505 D7 -1.38378 -0.00006 0.00000 -0.00127 -0.00127 -1.38505 D8 -1.74004 -0.00001 0.00000 -0.00108 -0.00108 -1.74112 D9 0.76682 -0.00009 0.00000 -0.00217 -0.00217 0.76465 D10 -2.02252 0.00000 0.00000 -0.00020 -0.00020 -2.02273 D11 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D12 -0.35589 0.00005 0.00000 0.00018 0.00018 -0.35571 D13 1.17950 -0.00006 0.00000 -0.00220 -0.00220 1.17730 D14 -1.60985 0.00003 0.00000 -0.00022 -0.00022 -1.61007 D15 0.41304 0.00002 0.00000 -0.00003 -0.00003 0.41301 D16 0.05678 0.00007 0.00000 0.00016 0.00016 0.05694 D17 -0.39486 -0.00002 0.00000 0.00049 0.00050 -0.39436 D18 -0.85343 -0.00002 0.00000 0.00040 0.00040 -0.85303 D19 -0.00070 0.00001 0.00000 0.00001 0.00001 -0.00069 D20 -2.14328 -0.00005 0.00000 0.00003 0.00003 -2.14324 D21 -2.55013 -0.00004 0.00000 -0.00010 -0.00010 -2.55023 D22 -3.00870 -0.00004 0.00000 -0.00019 -0.00019 -3.00889 D23 -2.15597 -0.00001 0.00000 -0.00058 -0.00058 -2.15656 D24 1.98463 -0.00007 0.00000 -0.00056 -0.00056 1.98408 D25 1.69864 0.00004 0.00000 0.00054 0.00054 1.69918 D26 1.24006 0.00003 0.00000 0.00045 0.00045 1.24051 D27 2.09279 0.00006 0.00000 0.00006 0.00005 2.09285 D28 -0.04978 0.00001 0.00000 0.00008 0.00008 -0.04970 D29 -3.09781 -0.00001 0.00000 -0.00009 -0.00009 -3.09790 D30 2.72681 -0.00001 0.00000 -0.00019 -0.00019 2.72662 D31 -2.70365 0.00001 0.00000 -0.00058 -0.00058 -2.70423 D32 1.43696 -0.00004 0.00000 -0.00055 -0.00056 1.43640 D33 -2.07225 0.00007 0.00000 0.00096 0.00096 -2.07128 D34 -2.53082 0.00007 0.00000 0.00087 0.00087 -2.52995 D35 -1.67809 0.00010 0.00000 0.00048 0.00048 -1.67761 D36 2.46252 0.00004 0.00000 0.00050 0.00050 2.46302 D37 -3.10959 0.00015 0.00000 0.00191 0.00191 -3.10768 D38 0.62152 0.00009 0.00000 0.00225 0.00225 0.62376 D39 -0.76562 0.00007 0.00000 0.00176 0.00176 -0.76386 D40 -1.17528 0.00001 0.00000 0.00146 0.00146 -1.17382 D41 -0.32019 0.00006 0.00000 -0.00008 -0.00008 -0.32027 D42 -2.87226 0.00000 0.00000 0.00025 0.00025 -2.87201 D43 2.02379 -0.00002 0.00000 -0.00024 -0.00024 2.02355 D44 1.61413 -0.00008 0.00000 -0.00053 -0.00053 1.61359 D45 -2.34329 0.00008 0.00000 0.00014 0.00014 -2.34315 D46 1.38782 0.00002 0.00000 0.00048 0.00048 1.38830 D47 0.00069 -0.00001 0.00000 -0.00002 -0.00002 0.00067 D48 -0.40897 -0.00006 0.00000 -0.00031 -0.00031 -0.40929 D49 -1.98690 0.00004 0.00000 0.00010 0.00010 -1.98680 D50 1.74421 -0.00002 0.00000 0.00044 0.00044 1.74465 D51 0.35708 -0.00005 0.00000 -0.00005 -0.00005 0.35703 D52 -0.05258 -0.00010 0.00000 -0.00035 -0.00035 -0.05293 D53 2.70411 -0.00001 0.00000 0.00065 0.00065 2.70476 D54 1.67757 -0.00007 0.00000 -0.00008 -0.00008 1.67749 D55 -0.00070 0.00001 0.00000 0.00001 0.00001 -0.00069 D56 2.15020 0.00002 0.00000 0.00151 0.00151 2.15171 D57 -1.43566 0.00003 0.00000 0.00059 0.00059 -1.43507 D58 -2.46220 -0.00004 0.00000 -0.00014 -0.00014 -2.46235 D59 2.14272 0.00004 0.00000 -0.00006 -0.00006 2.14266 D60 -1.98957 0.00006 0.00000 0.00145 0.00145 -1.98813 D61 3.10005 0.00001 0.00000 0.00014 0.00014 3.10019 D62 2.07350 -0.00006 0.00000 -0.00059 -0.00059 2.07291 D63 0.39524 0.00002 0.00000 -0.00050 -0.00050 0.39473 D64 2.54613 0.00004 0.00000 0.00100 0.00100 2.54713 D65 -2.72487 0.00002 0.00000 0.00039 0.00039 -2.72448 D66 2.53177 -0.00004 0.00000 -0.00034 -0.00034 2.53143 D67 0.85350 0.00004 0.00000 -0.00025 -0.00025 0.85325 D68 3.00440 0.00006 0.00000 0.00125 0.00125 3.00565 D69 -2.70164 0.00000 0.00000 -0.00118 -0.00119 -2.70283 D70 -1.67388 0.00002 0.00000 -0.00104 -0.00104 -1.67492 D71 -0.00133 0.00001 0.00000 0.00003 0.00003 -0.00130 D72 -2.15078 -0.00004 0.00000 -0.00216 -0.00216 -2.15294 D73 1.43751 -0.00002 0.00000 -0.00082 -0.00082 1.43668 D74 2.46527 0.00000 0.00000 -0.00068 -0.00068 2.46459 D75 -2.14537 -0.00001 0.00000 0.00039 0.00039 -2.14497 D76 1.98837 -0.00006 0.00000 -0.00180 -0.00180 1.98657 D77 -3.09560 -0.00002 0.00000 -0.00068 -0.00068 -3.09628 D78 -2.06784 -0.00001 0.00000 -0.00054 -0.00054 -2.06838 D79 -0.39529 -0.00001 0.00000 0.00054 0.00054 -0.39475 D80 -2.54474 -0.00007 0.00000 -0.00166 -0.00166 -2.54640 D81 2.72875 -0.00002 0.00000 -0.00066 -0.00066 2.72809 D82 -2.52667 0.00000 0.00000 -0.00052 -0.00052 -2.52719 D83 -0.85412 -0.00001 0.00000 0.00055 0.00056 -0.85356 D84 -3.00357 -0.00006 0.00000 -0.00164 -0.00164 -3.00521 D85 -0.90134 0.00000 0.00000 0.00012 0.00012 -0.90122 D86 0.39497 0.00003 0.00000 -0.00053 -0.00053 0.39444 D87 -0.00133 0.00001 0.00000 0.00003 0.00003 -0.00130 D88 2.14249 0.00002 0.00000 -0.00036 -0.00036 2.14212 D89 2.54650 0.00007 0.00000 0.00101 0.00101 2.54751 D90 2.15020 0.00005 0.00000 0.00157 0.00157 2.15178 D91 -1.98917 0.00006 0.00000 0.00118 0.00118 -1.98799 D92 3.09993 0.00002 0.00000 0.00023 0.00023 3.10016 D93 2.70363 0.00001 0.00000 0.00079 0.00079 2.70442 D94 -1.43574 0.00002 0.00000 0.00039 0.00040 -1.43534 D95 2.07316 -0.00003 0.00000 -0.00044 -0.00044 2.07272 D96 1.67686 -0.00004 0.00000 0.00012 0.00012 1.67698 D97 -2.46251 -0.00003 0.00000 -0.00028 -0.00027 -2.46278 D98 -2.02569 -0.00007 0.00000 -0.00102 -0.00102 -2.02671 D99 2.02644 0.00008 0.00000 0.00069 0.00069 2.02714 D100 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D101 -0.76892 0.00013 0.00000 0.00270 0.00270 -0.76622 D102 2.02150 0.00000 0.00000 -0.00004 -0.00004 2.02146 D103 -0.41004 -0.00005 0.00000 -0.00008 -0.00008 -0.41013 D104 -1.17932 0.00009 0.00000 0.00262 0.00262 -1.17670 D105 1.61109 -0.00004 0.00000 -0.00012 -0.00012 1.61097 D106 -2.34407 0.00012 0.00000 0.00079 0.00079 -2.34328 D107 -3.11334 0.00025 0.00000 0.00350 0.00349 -3.10985 D108 -0.32293 0.00012 0.00000 0.00076 0.00075 -0.32218 D109 1.39050 -0.00004 0.00000 -0.00044 -0.00044 1.39006 D110 0.62122 0.00009 0.00000 0.00227 0.00226 0.62348 D111 -2.87156 -0.00004 0.00000 -0.00047 -0.00047 -2.87203 D112 0.00069 -0.00001 0.00000 -0.00002 -0.00002 0.00067 D113 0.41380 0.00006 0.00000 0.00001 0.00001 0.41381 D114 0.85434 -0.00001 0.00000 0.00009 0.00009 0.85443 D115 2.34491 -0.00010 0.00000 -0.00073 -0.00073 2.34419 D116 -1.38793 -0.00002 0.00000 -0.00016 -0.00016 -1.38809 D117 -0.35572 0.00004 0.00000 0.00021 0.00021 -0.35551 D118 0.05739 0.00011 0.00000 0.00023 0.00023 0.05762 D119 0.49792 0.00004 0.00000 0.00032 0.00032 0.49824 D120 1.98850 -0.00005 0.00000 -0.00050 -0.00050 1.98800 D121 -1.74434 0.00003 0.00000 0.00007 0.00007 -1.74428 D122 0.76827 -0.00011 0.00000 -0.00241 -0.00241 0.76587 D123 1.18138 -0.00005 0.00000 -0.00238 -0.00238 1.17900 D124 1.62192 -0.00011 0.00000 -0.00230 -0.00230 1.61963 D125 3.11249 -0.00021 0.00000 -0.00312 -0.00311 3.10938 D126 -0.62035 -0.00012 0.00000 -0.00255 -0.00255 -0.62289 D127 -2.02208 0.00001 0.00000 0.00032 0.00032 -2.02176 D128 -1.60897 0.00008 0.00000 0.00034 0.00034 -1.60863 D129 -1.16843 0.00001 0.00000 0.00043 0.00043 -1.16800 D130 0.32214 -0.00008 0.00000 -0.00039 -0.00039 0.32175 D131 2.87249 0.00000 0.00000 0.00018 0.00018 2.87266 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.005022 0.001800 NO RMS Displacement 0.000843 0.001200 YES Predicted change in Energy=-1.128862D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980636 -1.206185 -0.235391 2 6 0 -1.403151 0.000369 0.308653 3 1 0 -1.301375 -2.124800 0.223577 4 1 0 -0.848301 -1.275820 -1.299224 5 6 0 -0.981722 1.207572 -0.234893 6 1 0 -1.771174 0.000093 1.319660 7 1 0 -1.299973 2.125662 0.226970 8 1 0 -0.851749 1.279933 -1.298886 9 6 0 0.981073 1.206358 0.234652 10 6 0 1.401672 -0.001280 -0.308337 11 1 0 1.300297 2.123644 -0.228151 12 1 0 0.853010 1.279327 1.298805 13 6 0 0.981255 -1.208092 0.236792 14 1 0 1.767910 -0.002004 -1.320035 15 1 0 1.300329 -2.126148 -0.224740 16 1 0 0.852505 -1.279653 1.300933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389344 0.000000 3 H 1.075815 2.129305 0.000000 4 H 1.074291 2.126449 1.801379 0.000000 5 C 2.413758 1.389382 3.378916 2.705150 0.000000 6 H 2.120905 1.075907 2.436652 3.055847 2.120819 7 H 3.378900 2.129363 4.250464 3.755444 1.075867 8 H 2.707105 2.127325 3.756629 2.555755 1.074342 9 C 3.144774 2.672902 4.038106 3.443921 2.018177 10 C 2.670676 2.871883 3.478324 2.769240 2.673441 11 H 4.036145 3.479236 5.002203 4.161733 2.459034 12 H 3.448737 2.776039 4.169601 4.021565 2.392409 13 C 2.017914 2.674123 2.459864 2.389813 3.148206 14 H 3.190769 3.564864 4.038504 2.909914 3.193914 15 H 2.459522 3.480717 2.640049 2.548369 4.039994 16 H 2.392926 2.776880 2.552287 3.107020 3.451006 6 7 8 9 10 6 H 0.000000 7 H 2.435990 0.000000 8 H 3.056160 1.801222 0.000000 9 C 3.194867 2.459340 2.390897 0.000000 10 C 3.566136 3.479846 2.774996 1.389291 0.000000 11 H 4.042168 2.639801 2.547474 1.075874 2.128851 12 H 2.919454 2.549598 3.107121 1.074312 2.126944 13 C 3.195024 4.039557 3.450867 2.414451 1.389357 14 H 4.415100 4.041299 2.916578 2.120449 1.075948 15 H 4.042301 5.004349 4.169727 3.379136 2.128925 16 H 2.919211 4.169261 4.026789 2.708087 2.127339 11 12 13 14 15 11 H 0.000000 12 H 1.801258 0.000000 13 C 3.379116 2.707688 0.000000 14 H 2.435006 3.055679 2.120657 0.000000 15 H 4.249793 3.757465 1.075940 2.435219 0.000000 16 H 3.757798 2.558981 1.074287 3.056113 1.801326 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 0.954035 1.222725 -0.257048 2 6 0 1.409080 0.024132 0.278290 3 1 0 1.268501 2.147140 0.194555 4 1 0 0.797707 1.289215 -1.317822 5 6 0 0.997175 -1.190647 -0.255592 6 1 0 1.798654 0.031603 1.281161 7 1 0 1.341207 -2.102698 0.199704 8 1 0 0.845677 -1.266089 -1.316520 9 6 0 -0.954815 -1.223229 0.255988 10 6 0 -1.407942 -0.023519 -0.278336 11 1 0 -1.267872 -2.146294 -0.199482 12 1 0 -0.802693 -1.293128 1.317175 13 6 0 -0.997007 1.190853 0.257150 14 1 0 -1.795764 -0.029959 -1.281938 15 1 0 -1.341854 2.102855 -0.197798 16 1 0 -0.846715 1.265474 1.318252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5862812 4.0452019 2.4749191 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 231.8398264024 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) = -231.619303286 A.U. after 11 cycles Convg = 0.4155D-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 -0.000282510 0.000385659 -0.000278840 2 6 -0.000716140 0.000064581 0.000212810 3 1 0.000385550 -0.000201021 0.000188684 4 1 -0.000130389 -0.000138448 0.000001513 5 6 -0.000118721 -0.000482582 -0.000141259 6 1 -0.000186985 -0.000010445 -0.000078536 7 1 0.000299551 0.000150617 0.000151440 8 1 -0.000035849 0.000000409 0.000051697 9 6 0.000368114 -0.000432815 0.000211035 10 6 0.000976734 0.000080590 -0.000165556 11 1 -0.000348252 0.000179662 -0.000135987 12 1 -0.000082950 0.000036136 -0.000025311 13 6 0.000169592 0.000540068 0.000062513 14 1 0.000163861 -0.000030131 0.000078826 15 1 -0.000392154 -0.000144738 -0.000119308 16 1 -0.000069453 0.000002458 -0.000013720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000976734 RMS 0.000276337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000223249 RMS 0.000064359 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 --- -0.02280 0.01431 0.01586 0.01947 0.02162 Eigenvalues --- 0.02405 0.02906 0.03472 0.03830 0.03920 Eigenvalues --- 0.04027 0.04155 0.04263 0.04775 0.04835 Eigenvalues --- 0.05125 0.05328 0.05518 0.05951 0.06120 Eigenvalues --- 0.06216 0.06786 0.07137 0.07294 0.09698 Eigenvalues --- 0.10393 0.10422 0.11890 0.24709 0.24923 Eigenvalues --- 0.25537 0.26564 0.27281 0.27666 0.28176 Eigenvalues --- 0.28298 0.31728 0.32462 0.33425 0.34100 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R5 R18 R14 R6 R22 1 0.31775 -0.31415 0.23908 0.23724 -0.23632 R20 R15 R7 R23 R21 1 -0.22932 0.17714 0.16834 -0.16056 -0.14913 RFO step: Lambda0=1.566209014D-08 Lambda=-3.10754879D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00163176 RMS(Int)= 0.00000565 Iteration 2 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62548 -0.00003 0.00000 0.00026 0.00026 2.62574 R2 2.03300 0.00010 0.00000 0.00031 0.00031 2.03331 R3 2.03012 -0.00002 0.00000 -0.00008 -0.00008 2.03004 R4 5.04685 0.00022 0.00000 0.00827 0.00828 5.05512 R5 3.81331 0.00008 0.00000 -0.00051 -0.00050 3.81280 R6 4.64782 -0.00007 0.00000 -0.00770 -0.00771 4.64011 R7 4.52198 -0.00003 0.00000 -0.00429 -0.00429 4.51769 R8 2.62555 -0.00009 0.00000 0.00013 0.00013 2.62568 R9 2.03317 -0.00001 0.00000 -0.00007 -0.00007 2.03310 R10 5.05105 0.00016 0.00000 0.00519 0.00519 5.05624 R11 5.24595 0.00004 0.00000 0.00085 0.00085 5.24680 R12 5.05336 0.00009 0.00000 0.00158 0.00158 5.05494 R13 5.24754 -0.00001 0.00000 -0.00261 -0.00261 5.24493 R14 4.64847 -0.00002 0.00000 -0.00580 -0.00580 4.64267 R15 4.51609 0.00006 0.00000 0.00029 0.00029 4.51638 R16 2.03309 0.00008 0.00000 0.00024 0.00024 2.03334 R17 2.03021 -0.00003 0.00000 -0.00026 -0.00026 2.02996 R18 3.81380 0.00009 0.00000 -0.00143 -0.00142 3.81238 R19 5.05207 0.00013 0.00000 0.00323 0.00324 5.05531 R20 4.64690 -0.00002 0.00000 -0.00656 -0.00656 4.64034 R21 4.52100 -0.00006 0.00000 -0.00546 -0.00546 4.51554 R22 4.64748 -0.00002 0.00000 -0.00597 -0.00597 4.64151 R23 4.51814 -0.00001 0.00000 -0.00331 -0.00332 4.51483 R24 5.24398 0.00003 0.00000 0.00103 0.00103 5.24501 R25 2.62538 -0.00007 0.00000 0.00030 0.00030 2.62568 R26 2.03311 0.00008 0.00000 0.00021 0.00021 2.03332 R27 2.03015 -0.00002 0.00000 -0.00022 -0.00021 2.02994 R28 2.62550 -0.00006 0.00000 0.00028 0.00028 2.62578 R29 2.03325 -0.00002 0.00000 -0.00014 -0.00014 2.03310 R30 2.03323 0.00007 0.00000 0.00005 0.00006 2.03329 R31 2.03011 0.00000 0.00000 -0.00014 -0.00014 2.02997 A1 2.07580 -0.00001 0.00000 0.00065 0.00065 2.07645 A2 2.07319 0.00006 0.00000 0.00094 0.00093 2.07412 A3 1.46074 0.00009 0.00000 0.00183 0.00183 1.46257 A4 2.22077 0.00006 0.00000 0.00219 0.00219 2.22297 A5 1.98652 -0.00001 0.00000 -0.00053 -0.00053 1.98599 A6 2.29539 -0.00014 0.00000 -0.00481 -0.00481 2.29058 A7 1.52604 -0.00011 0.00000 -0.00442 -0.00442 1.52162 A8 1.49901 -0.00009 0.00000 -0.00336 -0.00336 1.49565 A9 1.46290 0.00001 0.00000 0.00150 0.00150 1.46440 A10 1.43619 -0.00002 0.00000 -0.00001 -0.00001 1.43618 A11 2.14054 0.00000 0.00000 0.00096 0.00095 2.14150 A12 0.85211 -0.00003 0.00000 0.00014 0.00014 0.85226 A13 0.86063 -0.00002 0.00000 -0.00083 -0.00084 0.85979 A14 0.76017 0.00002 0.00000 0.00107 0.00107 0.76124 A15 2.10497 -0.00013 0.00000 -0.00185 -0.00185 2.10311 A16 2.06209 0.00005 0.00000 0.00032 0.00032 2.06240 A17 1.68074 -0.00010 0.00000 -0.00175 -0.00175 1.67899 A18 1.86775 -0.00006 0.00000 -0.00167 -0.00168 1.86608 A19 2.06189 0.00006 0.00000 0.00066 0.00066 2.06255 A20 1.68271 -0.00013 0.00000 -0.00360 -0.00360 1.67911 A21 1.86912 -0.00010 0.00000 -0.00363 -0.00363 1.86549 A22 1.90842 0.00004 0.00000 0.00143 0.00143 1.90985 A23 1.51372 0.00004 0.00000 0.00162 0.00162 1.51534 A24 1.90724 0.00004 0.00000 0.00176 0.00176 1.90900 A25 1.51272 0.00005 0.00000 0.00168 0.00168 1.51440 A26 0.93700 -0.00009 0.00000 -0.00147 -0.00147 0.93553 A27 1.03945 -0.00007 0.00000 -0.00136 -0.00136 1.03809 A28 1.03922 -0.00006 0.00000 -0.00102 -0.00102 1.03820 A29 0.95787 -0.00004 0.00000 -0.00099 -0.00100 0.95688 A30 2.07577 -0.00003 0.00000 0.00045 0.00045 2.07623 A31 2.07449 0.00006 0.00000 -0.00008 -0.00008 2.07441 A32 1.45884 0.00014 0.00000 0.00367 0.00367 1.46251 A33 2.21943 0.00011 0.00000 0.00432 0.00432 2.22375 A34 1.98610 0.00000 0.00000 -0.00004 -0.00005 1.98605 A35 2.29344 -0.00013 0.00000 -0.00348 -0.00349 2.28995 A36 1.52622 -0.00011 0.00000 -0.00417 -0.00417 1.52205 A37 1.49678 -0.00010 0.00000 -0.00270 -0.00270 1.49409 A38 1.43574 -0.00006 0.00000 -0.00108 -0.00108 1.43466 A39 2.14135 -0.00004 0.00000 -0.00042 -0.00042 2.14092 A40 0.85156 -0.00002 0.00000 0.00057 0.00057 0.85213 A41 0.85989 0.00000 0.00000 0.00014 0.00013 0.86002 A42 0.76031 0.00002 0.00000 0.00108 0.00108 0.76138 A43 0.85185 -0.00003 0.00000 0.00005 0.00005 0.85190 A44 0.86038 -0.00003 0.00000 -0.00044 -0.00044 0.85994 A45 1.45924 0.00012 0.00000 0.00293 0.00294 1.46217 A46 2.29329 -0.00014 0.00000 -0.00422 -0.00422 2.28907 A47 0.76047 0.00001 0.00000 0.00082 0.00082 0.76128 A48 2.21994 0.00008 0.00000 0.00316 0.00316 2.22310 A49 1.52594 -0.00011 0.00000 -0.00444 -0.00445 1.52149 A50 1.43754 -0.00009 0.00000 -0.00233 -0.00233 1.43522 A51 1.49603 -0.00009 0.00000 -0.00273 -0.00273 1.49331 A52 2.14346 -0.00008 0.00000 -0.00201 -0.00201 2.14145 A53 2.07506 -0.00003 0.00000 0.00131 0.00132 2.07638 A54 2.07404 0.00010 0.00000 0.00044 0.00044 2.07448 A55 1.98620 -0.00001 0.00000 0.00008 0.00007 1.98627 A56 0.93726 -0.00010 0.00000 -0.00161 -0.00161 0.93565 A57 1.03989 -0.00008 0.00000 -0.00142 -0.00143 1.03847 A58 1.68247 -0.00011 0.00000 -0.00301 -0.00301 1.67946 A59 1.90605 0.00004 0.00000 0.00175 0.00175 1.90780 A60 1.68325 -0.00015 0.00000 -0.00430 -0.00431 1.67894 A61 1.90667 0.00006 0.00000 0.00191 0.00191 1.90858 A62 1.87064 -0.00013 0.00000 -0.00437 -0.00437 1.86626 A63 1.51184 0.00007 0.00000 0.00209 0.00210 1.51394 A64 2.10607 -0.00015 0.00000 -0.00314 -0.00315 2.10293 A65 2.06137 0.00007 0.00000 0.00096 0.00096 2.06234 A66 2.06161 0.00006 0.00000 0.00086 0.00086 2.06247 A67 0.85149 0.00000 0.00000 0.00054 0.00054 0.85203 A68 0.85986 -0.00001 0.00000 0.00008 0.00008 0.85994 A69 1.45838 0.00014 0.00000 0.00424 0.00424 1.46262 A70 2.29368 -0.00013 0.00000 -0.00463 -0.00464 2.28904 A71 0.76060 0.00001 0.00000 0.00044 0.00044 0.76104 A72 2.21729 0.00013 0.00000 0.00536 0.00536 2.22265 A73 1.52568 -0.00013 0.00000 -0.00529 -0.00530 1.52039 A74 1.43971 -0.00008 0.00000 -0.00250 -0.00250 1.43721 A75 1.57489 0.00008 0.00000 0.00448 0.00448 1.57937 A76 1.49788 -0.00010 0.00000 -0.00385 -0.00385 1.49402 A77 2.14483 -0.00007 0.00000 -0.00234 -0.00235 2.14249 A78 2.07500 -0.00003 0.00000 0.00163 0.00164 2.07664 A79 2.07462 0.00007 0.00000 -0.00062 -0.00062 2.07401 A80 1.98625 0.00000 0.00000 0.00006 0.00005 1.98630 D1 3.11210 -0.00016 0.00000 -0.00771 -0.00770 3.10440 D2 0.32473 -0.00011 0.00000 -0.00511 -0.00511 0.31962 D3 2.34781 -0.00011 0.00000 -0.00441 -0.00441 2.34340 D4 1.99174 -0.00008 0.00000 -0.00401 -0.00401 1.98772 D5 -0.62076 -0.00009 0.00000 -0.00597 -0.00597 -0.62673 D6 2.87505 -0.00005 0.00000 -0.00337 -0.00337 2.87168 D7 -1.38505 -0.00005 0.00000 -0.00268 -0.00268 -1.38773 D8 -1.74112 -0.00001 0.00000 -0.00228 -0.00228 -1.74340 D9 0.76465 -0.00005 0.00000 -0.00337 -0.00336 0.76128 D10 -2.02273 0.00000 0.00000 -0.00077 -0.00077 -2.02349 D11 0.00036 0.00000 0.00000 -0.00007 -0.00007 0.00029 D12 -0.35571 0.00003 0.00000 0.00033 0.00033 -0.35539 D13 1.17730 -0.00003 0.00000 -0.00351 -0.00351 1.17379 D14 -1.61007 0.00001 0.00000 -0.00091 -0.00091 -1.61099 D15 0.41301 0.00002 0.00000 -0.00022 -0.00022 0.41279 D16 0.05694 0.00005 0.00000 0.00018 0.00018 0.05712 D17 -0.39436 -0.00002 0.00000 0.00076 0.00076 -0.39360 D18 -0.85303 -0.00002 0.00000 0.00057 0.00057 -0.85246 D19 -0.00069 0.00000 0.00000 0.00014 0.00014 -0.00055 D20 -2.14324 -0.00004 0.00000 -0.00010 -0.00010 -2.14334 D21 -2.55023 -0.00003 0.00000 0.00023 0.00023 -2.55000 D22 -3.00889 -0.00004 0.00000 0.00004 0.00004 -3.00886 D23 -2.15656 -0.00001 0.00000 -0.00040 -0.00040 -2.15695 D24 1.98408 -0.00005 0.00000 -0.00063 -0.00063 1.98345 D25 1.69918 0.00003 0.00000 0.00109 0.00109 1.70026 D26 1.24051 0.00002 0.00000 0.00090 0.00090 1.24141 D27 2.09285 0.00004 0.00000 0.00047 0.00046 2.09331 D28 -0.04970 0.00001 0.00000 0.00023 0.00023 -0.04948 D29 -3.09790 -0.00001 0.00000 -0.00024 -0.00024 -3.09814 D30 2.72662 -0.00002 0.00000 -0.00042 -0.00043 2.72619 D31 -2.70423 0.00001 0.00000 -0.00086 -0.00086 -2.70509 D32 1.43640 -0.00003 0.00000 -0.00110 -0.00110 1.43531 D33 -2.07128 0.00004 0.00000 0.00162 0.00162 -2.06966 D34 -2.52995 0.00004 0.00000 0.00143 0.00143 -2.52852 D35 -1.67761 0.00006 0.00000 0.00100 0.00100 -1.67662 D36 2.46302 0.00002 0.00000 0.00076 0.00076 2.46378 D37 -3.10768 0.00011 0.00000 0.00420 0.00420 -3.10348 D38 0.62376 0.00006 0.00000 0.00363 0.00363 0.62739 D39 -0.76386 0.00003 0.00000 0.00261 0.00260 -0.76125 D40 -1.17382 0.00000 0.00000 0.00207 0.00207 -1.17175 D41 -0.32027 0.00006 0.00000 0.00154 0.00153 -0.31873 D42 -2.87201 0.00001 0.00000 0.00096 0.00096 -2.87105 D43 2.02355 -0.00001 0.00000 -0.00006 -0.00006 2.02349 D44 1.61359 -0.00005 0.00000 -0.00060 -0.00060 1.61300 D45 -2.34315 0.00007 0.00000 0.00151 0.00151 -2.34164 D46 1.38830 0.00002 0.00000 0.00094 0.00094 1.38923 D47 0.00067 0.00000 0.00000 -0.00009 -0.00009 0.00059 D48 -0.40929 -0.00004 0.00000 -0.00062 -0.00062 -0.40991 D49 -1.98680 0.00004 0.00000 0.00136 0.00136 -1.98544 D50 1.74465 -0.00001 0.00000 0.00078 0.00078 1.74543 D51 0.35703 -0.00003 0.00000 -0.00024 -0.00024 0.35679 D52 -0.05293 -0.00006 0.00000 -0.00077 -0.00077 -0.05371 D53 2.70476 -0.00001 0.00000 0.00121 0.00121 2.70598 D54 1.67749 -0.00005 0.00000 -0.00014 -0.00014 1.67735 D55 -0.00069 0.00000 0.00000 0.00014 0.00014 -0.00055 D56 2.15171 0.00002 0.00000 0.00298 0.00297 2.15468 D57 -1.43507 0.00002 0.00000 0.00122 0.00122 -1.43385 D58 -2.46235 -0.00003 0.00000 -0.00013 -0.00013 -2.46247 D59 2.14266 0.00003 0.00000 0.00015 0.00014 2.14281 D60 -1.98813 0.00004 0.00000 0.00299 0.00298 -1.98514 D61 3.10019 0.00001 0.00000 0.00031 0.00031 3.10050 D62 2.07291 -0.00004 0.00000 -0.00104 -0.00104 2.07187 D63 0.39473 0.00002 0.00000 -0.00076 -0.00077 0.39397 D64 2.54713 0.00003 0.00000 0.00208 0.00207 2.54920 D65 -2.72448 0.00002 0.00000 0.00082 0.00082 -2.72366 D66 2.53143 -0.00002 0.00000 -0.00053 -0.00053 2.53090 D67 0.85325 0.00003 0.00000 -0.00025 -0.00026 0.85300 D68 3.00565 0.00005 0.00000 0.00259 0.00258 3.00823 D69 -2.70283 0.00000 0.00000 -0.00240 -0.00240 -2.70523 D70 -1.67492 0.00002 0.00000 -0.00208 -0.00208 -1.67700 D71 -0.00130 0.00001 0.00000 0.00016 0.00017 -0.00113 D72 -2.15294 -0.00003 0.00000 -0.00423 -0.00422 -2.15716 D73 1.43668 -0.00001 0.00000 -0.00201 -0.00201 1.43467 D74 2.46459 0.00000 0.00000 -0.00169 -0.00169 2.46290 D75 -2.14497 -0.00001 0.00000 0.00055 0.00056 -2.14442 D76 1.98657 -0.00004 0.00000 -0.00384 -0.00383 1.98274 D77 -3.09628 -0.00002 0.00000 -0.00174 -0.00174 -3.09803 D78 -2.06838 0.00000 0.00000 -0.00142 -0.00142 -2.06980 D79 -0.39475 -0.00001 0.00000 0.00082 0.00083 -0.39393 D80 -2.54640 -0.00005 0.00000 -0.00357 -0.00356 -2.54996 D81 2.72809 -0.00002 0.00000 -0.00174 -0.00174 2.72635 D82 -2.52719 -0.00001 0.00000 -0.00142 -0.00142 -2.52861 D83 -0.85356 -0.00002 0.00000 0.00083 0.00083 -0.85273 D84 -3.00521 -0.00005 0.00000 -0.00356 -0.00356 -3.00877 D85 -0.90122 -0.00001 0.00000 -0.00010 -0.00010 -0.90132 D86 0.39444 0.00002 0.00000 -0.00083 -0.00083 0.39361 D87 -0.00130 0.00001 0.00000 0.00017 0.00017 -0.00113 D88 2.14212 0.00002 0.00000 -0.00029 -0.00029 2.14183 D89 2.54751 0.00005 0.00000 0.00185 0.00184 2.54936 D90 2.15178 0.00004 0.00000 0.00284 0.00284 2.15461 D91 -1.98799 0.00005 0.00000 0.00238 0.00238 -1.98561 D92 3.10016 0.00002 0.00000 0.00036 0.00036 3.10052 D93 2.70442 0.00001 0.00000 0.00135 0.00136 2.70578 D94 -1.43534 0.00001 0.00000 0.00090 0.00090 -1.43444 D95 2.07272 -0.00002 0.00000 -0.00082 -0.00082 2.07190 D96 1.67698 -0.00003 0.00000 0.00017 0.00018 1.67716 D97 -2.46278 -0.00002 0.00000 -0.00028 -0.00028 -2.46307 D98 -2.02671 -0.00005 0.00000 -0.00186 -0.00187 -2.02857 D99 2.02714 0.00005 0.00000 0.00132 0.00132 2.02846 D100 0.00036 0.00000 0.00000 -0.00007 -0.00007 0.00029 D101 -0.76622 0.00008 0.00000 0.00440 0.00439 -0.76182 D102 2.02146 0.00000 0.00000 0.00044 0.00044 2.02190 D103 -0.41013 -0.00003 0.00000 -0.00013 -0.00013 -0.41026 D104 -1.17670 0.00005 0.00000 0.00434 0.00433 -1.17237 D105 1.61097 -0.00002 0.00000 0.00038 0.00038 1.61135 D106 -2.34328 0.00010 0.00000 0.00256 0.00256 -2.34071 D107 -3.10985 0.00017 0.00000 0.00704 0.00703 -3.10283 D108 -0.32218 0.00010 0.00000 0.00308 0.00307 -0.31910 D109 1.39006 -0.00002 0.00000 -0.00078 -0.00078 1.38928 D110 0.62348 0.00006 0.00000 0.00369 0.00369 0.62717 D111 -2.87203 -0.00001 0.00000 -0.00027 -0.00027 -2.87229 D112 0.00067 0.00000 0.00000 -0.00009 -0.00009 0.00059 D113 0.41381 0.00003 0.00000 -0.00049 -0.00050 0.41331 D114 0.85443 -0.00001 0.00000 -0.00025 -0.00025 0.85418 D115 2.34419 -0.00008 0.00000 -0.00224 -0.00223 2.34195 D116 -1.38809 -0.00002 0.00000 -0.00028 -0.00027 -1.38836 D117 -0.35551 0.00003 0.00000 0.00041 0.00041 -0.35511 D118 0.05762 0.00007 0.00000 0.00001 0.00000 0.05762 D119 0.49824 0.00002 0.00000 0.00025 0.00025 0.49849 D120 1.98800 -0.00005 0.00000 -0.00174 -0.00174 1.98626 D121 -1.74428 0.00002 0.00000 0.00022 0.00022 -1.74406 D122 0.76587 -0.00006 0.00000 -0.00385 -0.00385 0.76202 D123 1.17900 -0.00003 0.00000 -0.00426 -0.00426 1.17475 D124 1.61963 -0.00007 0.00000 -0.00402 -0.00401 1.61562 D125 3.10938 -0.00014 0.00000 -0.00601 -0.00599 3.10339 D126 -0.62289 -0.00008 0.00000 -0.00404 -0.00403 -0.62693 D127 -2.02176 0.00000 0.00000 0.00009 0.00009 -2.02167 D128 -1.60863 0.00004 0.00000 -0.00032 -0.00032 -1.60895 D129 -1.16800 0.00000 0.00000 -0.00008 -0.00008 -1.16808 D130 0.32175 -0.00007 0.00000 -0.00207 -0.00206 0.31969 D131 2.87266 -0.00001 0.00000 -0.00010 -0.00010 2.87256 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.010193 0.001800 NO RMS Displacement 0.001633 0.001200 NO Predicted change in Energy=-1.554439D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981251 -1.206222 -0.234987 2 6 0 -1.405488 0.000011 0.308778 3 1 0 -1.297572 -2.125601 0.225901 4 1 0 -0.850328 -1.277460 -1.298846 5 6 0 -0.980592 1.206437 -0.233965 6 1 0 -1.774764 -0.000391 1.319287 7 1 0 -1.295838 2.125474 0.228373 8 1 0 -0.850140 1.278967 -1.297752 9 6 0 0.981763 1.206061 0.234181 10 6 0 1.405588 -0.000623 -0.308828 11 1 0 1.296697 2.124975 -0.228593 12 1 0 0.851790 1.278684 1.298013 13 6 0 0.980803 -1.206490 0.235384 14 1 0 1.773304 -0.001188 -1.319910 15 1 0 1.295297 -2.126244 -0.225978 16 1 0 0.850702 -1.277414 1.299327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389480 0.000000 3 H 1.075981 2.129962 0.000000 4 H 1.074248 2.127108 1.801172 0.000000 5 C 2.412659 1.389450 3.378524 2.705676 0.000000 6 H 2.121192 1.075868 2.437154 3.056158 2.121258 7 H 3.378441 2.129808 4.251076 3.756439 1.075995 8 H 2.706072 2.127224 3.756700 2.556428 1.074207 9 C 3.145258 2.675647 4.036757 3.445955 2.017423 10 C 2.675055 2.878122 3.479733 2.774816 2.675155 11 H 4.035586 3.479374 5.000419 4.163138 2.455562 12 H 3.447446 2.776490 4.166334 4.021785 2.389519 13 C 2.017648 2.674961 2.456796 2.389967 3.144770 14 H 3.196363 3.571743 4.041403 2.917663 3.197120 15 H 2.455441 3.478672 2.631950 2.544639 4.035653 16 H 2.390657 2.775499 2.546909 3.105480 3.445887 6 7 8 9 10 6 H 0.000000 7 H 2.436959 0.000000 8 H 3.056236 1.801188 0.000000 9 C 3.198659 2.456180 2.389143 0.000000 10 C 3.572869 3.479451 2.775542 1.389451 0.000000 11 H 4.043140 2.632500 2.543175 1.075986 2.129897 12 H 2.921518 2.544306 3.103960 1.074200 2.127265 13 C 3.197290 4.035484 3.446790 2.412552 1.389506 14 H 4.422007 4.042215 2.919204 2.121129 1.075873 15 H 4.041332 4.999752 4.164981 3.378507 2.130093 16 H 2.919633 4.163439 4.021539 2.705432 2.127031 11 12 13 14 15 11 H 0.000000 12 H 1.801299 0.000000 13 C 3.378420 2.705903 0.000000 14 H 2.436943 3.056269 2.121262 0.000000 15 H 4.251220 3.756698 1.075969 2.437426 0.000000 16 H 3.756288 2.556098 1.074212 3.056199 1.801314 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 0.978705 1.203739 -0.257156 2 6 0 1.412181 -0.003543 0.276908 3 1 0 1.307575 2.122328 0.196467 4 1 0 0.823979 1.275342 -1.317789 5 6 0 0.972222 -1.208911 -0.256096 6 1 0 1.804169 -0.004081 1.278825 7 1 0 1.295594 -2.128731 0.199018 8 1 0 0.817620 -1.281078 -1.316667 9 6 0 -0.979061 -1.203801 0.256219 10 6 0 -1.412107 0.003931 -0.277099 11 1 0 -1.306585 -2.121928 -0.199321 12 1 0 -0.825289 -1.276787 1.316847 13 6 0 -0.972227 1.208740 0.257377 14 1 0 -1.802546 0.005432 -1.279625 15 1 0 -1.294823 2.129275 -0.196779 16 1 0 -0.817976 1.279301 1.318112 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907547 4.0398627 2.4736344 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 231.8210942959 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) = -231.619319942 A.U. after 11 cycles Convg = 0.7381D-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 -0.000256610 0.000150815 -0.000179862 2 6 0.000118060 -0.000014740 0.000115625 3 1 0.000136426 -0.000048467 0.000074417 4 1 -0.000039558 -0.000019772 -0.000025767 5 6 -0.000279761 -0.000070955 -0.000194369 6 1 -0.000089086 0.000008471 -0.000030501 7 1 0.000109537 0.000048884 0.000037003 8 1 -0.000080835 0.000000931 -0.000058496 9 6 0.000213374 -0.000086012 0.000164956 10 6 -0.000168471 -0.000033712 -0.000109584 11 1 -0.000072073 0.000045329 -0.000015726 12 1 0.000083020 0.000007421 0.000062357 13 6 0.000236188 0.000107097 0.000101639 14 1 0.000124634 -0.000009676 0.000043866 15 1 -0.000048268 -0.000041170 -0.000030989 16 1 0.000013424 -0.000044444 0.000045432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279761 RMS 0.000109702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061434 RMS 0.000016783 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 --- -0.02276 0.00929 0.01556 0.01891 0.01952 Eigenvalues --- 0.02344 0.02597 0.03442 0.03838 0.03872 Eigenvalues --- 0.04016 0.04162 0.04246 0.04729 0.04828 Eigenvalues --- 0.05080 0.05215 0.05506 0.05945 0.06121 Eigenvalues --- 0.06210 0.06772 0.07141 0.07304 0.09705 Eigenvalues --- 0.10392 0.10427 0.11740 0.24728 0.24930 Eigenvalues --- 0.25550 0.26538 0.27278 0.27689 0.28154 Eigenvalues --- 0.28308 0.31728 0.32466 0.33425 0.34082 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R18 R5 R22 R14 R20 1 -0.32053 0.31161 -0.24055 0.23437 -0.23331 R6 R15 R7 R23 R21 1 0.23317 0.17273 0.16427 -0.16408 -0.15223 RFO step: Lambda0=1.565931584D-09 Lambda=-2.82771149D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038649 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62574 -0.00002 0.00000 -0.00020 -0.00020 2.62553 R2 2.03331 0.00003 0.00000 0.00003 0.00003 2.03334 R3 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R4 5.05512 0.00000 0.00000 0.00296 0.00296 5.05809 R5 3.81280 0.00004 0.00000 0.00419 0.00419 3.81700 R6 4.64011 0.00002 0.00000 0.00247 0.00247 4.64259 R7 4.51769 0.00003 0.00000 0.00286 0.00286 4.52055 R8 2.62568 -0.00001 0.00000 -0.00021 -0.00021 2.62547 R9 2.03310 0.00000 0.00000 0.00000 0.00000 2.03310 R10 5.05624 0.00001 0.00000 0.00257 0.00257 5.05881 R11 5.24680 0.00002 0.00000 0.00184 0.00184 5.24864 R12 5.05494 0.00002 0.00000 0.00261 0.00261 5.05755 R13 5.24493 0.00002 0.00000 0.00171 0.00171 5.24664 R14 4.64267 -0.00001 0.00000 0.00201 0.00201 4.64468 R15 4.51638 0.00004 0.00000 0.00338 0.00338 4.51976 R16 2.03334 0.00002 0.00000 0.00001 0.00001 2.03334 R17 2.02996 0.00000 0.00000 0.00001 0.00001 2.02997 R18 3.81238 0.00005 0.00000 0.00405 0.00405 3.81643 R19 5.05531 0.00002 0.00000 0.00263 0.00263 5.05794 R20 4.64034 0.00001 0.00000 0.00213 0.00213 4.64247 R21 4.51554 0.00006 0.00000 0.00309 0.00309 4.51862 R22 4.64151 0.00000 0.00000 0.00204 0.00204 4.64354 R23 4.51483 0.00006 0.00000 0.00324 0.00324 4.51807 R24 5.24501 0.00003 0.00000 0.00207 0.00207 5.24708 R25 2.62568 -0.00001 0.00000 -0.00020 -0.00020 2.62548 R26 2.03332 0.00002 0.00000 0.00001 0.00001 2.03332 R27 2.02994 0.00000 0.00000 0.00002 0.00002 2.02996 R28 2.62578 -0.00004 0.00000 -0.00025 -0.00025 2.62554 R29 2.03310 0.00000 0.00000 0.00000 0.00000 2.03310 R30 2.03329 0.00002 0.00000 0.00000 0.00000 2.03328 R31 2.02997 0.00002 0.00000 0.00003 0.00003 2.03000 A1 2.07645 0.00001 0.00000 0.00028 0.00028 2.07673 A2 2.07412 0.00002 0.00000 0.00042 0.00042 2.07454 A3 1.46257 0.00001 0.00000 -0.00018 -0.00018 1.46239 A4 2.22297 0.00000 0.00000 -0.00063 -0.00063 2.22234 A5 1.98599 0.00000 0.00000 0.00029 0.00029 1.98628 A6 2.29058 -0.00005 0.00000 -0.00147 -0.00147 2.28911 A7 1.52162 -0.00004 0.00000 -0.00087 -0.00087 1.52075 A8 1.49565 -0.00004 0.00000 -0.00094 -0.00094 1.49471 A9 1.46440 0.00001 0.00000 0.00007 0.00007 1.46447 A10 1.43618 0.00000 0.00000 -0.00014 -0.00014 1.43604 A11 2.14150 0.00000 0.00000 -0.00051 -0.00050 2.14099 A12 0.85226 -0.00001 0.00000 -0.00045 -0.00045 0.85181 A13 0.85979 0.00000 0.00000 -0.00055 -0.00055 0.85924 A14 0.76124 0.00000 0.00000 -0.00041 -0.00041 0.76083 A15 2.10311 -0.00001 0.00000 0.00018 0.00018 2.10329 A16 2.06240 0.00001 0.00000 0.00007 0.00007 2.06247 A17 1.67899 -0.00001 0.00000 0.00019 0.00019 1.67918 A18 1.86608 -0.00001 0.00000 0.00018 0.00018 1.86626 A19 2.06255 0.00001 0.00000 0.00013 0.00013 2.06268 A20 1.67911 0.00000 0.00000 0.00005 0.00005 1.67916 A21 1.86549 0.00001 0.00000 0.00012 0.00012 1.86561 A22 1.90985 0.00000 0.00000 0.00012 0.00012 1.90997 A23 1.51534 0.00001 0.00000 0.00027 0.00027 1.51562 A24 1.90900 0.00001 0.00000 0.00021 0.00021 1.90921 A25 1.51440 0.00001 0.00000 0.00035 0.00035 1.51475 A26 0.93553 -0.00002 0.00000 -0.00059 -0.00059 0.93494 A27 1.03809 -0.00001 0.00000 -0.00057 -0.00057 1.03751 A28 1.03820 -0.00002 0.00000 -0.00057 -0.00057 1.03764 A29 0.95688 -0.00001 0.00000 -0.00048 -0.00048 0.95640 A30 2.07623 0.00001 0.00000 0.00036 0.00036 2.07658 A31 2.07441 0.00000 0.00000 0.00024 0.00024 2.07465 A32 1.46251 0.00000 0.00000 -0.00005 -0.00005 1.46245 A33 2.22375 -0.00001 0.00000 -0.00053 -0.00053 2.22322 A34 1.98605 0.00000 0.00000 0.00030 0.00030 1.98635 A35 2.28995 -0.00004 0.00000 -0.00129 -0.00129 2.28866 A36 1.52205 -0.00004 0.00000 -0.00090 -0.00090 1.52115 A37 1.49409 -0.00002 0.00000 -0.00069 -0.00069 1.49340 A38 1.43466 0.00001 0.00000 -0.00007 -0.00007 1.43460 A39 2.14092 0.00000 0.00000 -0.00053 -0.00053 2.14039 A40 0.85213 0.00000 0.00000 -0.00039 -0.00039 0.85175 A41 0.86002 -0.00001 0.00000 -0.00051 -0.00051 0.85951 A42 0.76138 0.00000 0.00000 -0.00038 -0.00038 0.76100 A43 0.85190 0.00000 0.00000 -0.00039 -0.00039 0.85152 A44 0.85994 -0.00001 0.00000 -0.00052 -0.00052 0.85942 A45 1.46217 0.00000 0.00000 -0.00003 -0.00003 1.46214 A46 2.28907 -0.00003 0.00000 -0.00122 -0.00122 2.28785 A47 0.76128 0.00000 0.00000 -0.00037 -0.00037 0.76091 A48 2.22310 0.00000 0.00000 -0.00049 -0.00049 2.22261 A49 1.52149 -0.00003 0.00000 -0.00086 -0.00086 1.52063 A50 1.43522 0.00001 0.00000 -0.00019 -0.00019 1.43503 A51 1.49331 -0.00002 0.00000 -0.00059 -0.00059 1.49271 A52 2.14145 0.00000 0.00000 -0.00065 -0.00065 2.14080 A53 2.07638 0.00001 0.00000 0.00042 0.00042 2.07680 A54 2.07448 0.00001 0.00000 0.00026 0.00025 2.07474 A55 1.98627 0.00000 0.00000 0.00023 0.00023 1.98650 A56 0.93565 -0.00001 0.00000 -0.00059 -0.00059 0.93506 A57 1.03847 -0.00002 0.00000 -0.00058 -0.00058 1.03789 A58 1.67946 -0.00001 0.00000 0.00003 0.00003 1.67948 A59 1.90780 0.00001 0.00000 0.00036 0.00036 1.90816 A60 1.67894 0.00000 0.00000 0.00005 0.00005 1.67899 A61 1.90858 0.00001 0.00000 0.00027 0.00027 1.90886 A62 1.86626 0.00000 0.00000 0.00004 0.00004 1.86631 A63 1.51394 0.00001 0.00000 0.00044 0.00044 1.51438 A64 2.10293 -0.00001 0.00000 0.00006 0.00006 2.10298 A65 2.06234 0.00001 0.00000 0.00018 0.00018 2.06251 A66 2.06247 0.00001 0.00000 0.00016 0.00016 2.06264 A67 0.85203 0.00000 0.00000 -0.00041 -0.00041 0.85162 A68 0.85994 0.00000 0.00000 -0.00049 -0.00049 0.85945 A69 1.46262 0.00001 0.00000 -0.00004 -0.00004 1.46258 A70 2.28904 -0.00002 0.00000 -0.00109 -0.00109 2.28795 A71 0.76104 0.00000 0.00000 -0.00038 -0.00038 0.76066 A72 2.22265 0.00001 0.00000 -0.00035 -0.00035 2.22230 A73 1.52039 -0.00002 0.00000 -0.00064 -0.00064 1.51975 A74 1.43721 -0.00002 0.00000 -0.00053 -0.00053 1.43668 A75 1.57937 0.00000 0.00000 0.00003 0.00003 1.57940 A76 1.49402 -0.00002 0.00000 -0.00057 -0.00057 1.49345 A77 2.14249 -0.00001 0.00000 -0.00091 -0.00091 2.14158 A78 2.07664 0.00000 0.00000 0.00046 0.00046 2.07711 A79 2.07401 0.00003 0.00000 0.00022 0.00022 2.07422 A80 1.98630 -0.00001 0.00000 0.00019 0.00019 1.98649 D1 3.10440 -0.00003 0.00000 -0.00091 -0.00091 3.10349 D2 0.31962 -0.00005 0.00000 -0.00212 -0.00212 0.31750 D3 2.34340 -0.00005 0.00000 -0.00183 -0.00183 2.34157 D4 1.98772 -0.00004 0.00000 -0.00167 -0.00167 1.98606 D5 -0.62673 0.00001 0.00000 0.00099 0.00099 -0.62574 D6 2.87168 -0.00001 0.00000 -0.00023 -0.00023 2.87145 D7 -1.38773 -0.00001 0.00000 0.00006 0.00006 -1.38767 D8 -1.74340 0.00000 0.00000 0.00022 0.00022 -1.74318 D9 0.76128 0.00002 0.00000 0.00087 0.00087 0.76216 D10 -2.02349 0.00000 0.00000 -0.00034 -0.00034 -2.02384 D11 0.00029 0.00000 0.00000 -0.00005 -0.00005 0.00024 D12 -0.35539 0.00000 0.00000 0.00011 0.00011 -0.35527 D13 1.17379 0.00002 0.00000 0.00069 0.00069 1.17448 D14 -1.61099 0.00000 0.00000 -0.00052 -0.00052 -1.61151 D15 0.41279 0.00001 0.00000 -0.00023 -0.00023 0.41256 D16 0.05712 0.00001 0.00000 -0.00007 -0.00007 0.05705 D17 -0.39360 -0.00001 0.00000 -0.00027 -0.00027 -0.39387 D18 -0.85246 -0.00001 0.00000 -0.00023 -0.00023 -0.85269 D19 -0.00055 0.00000 0.00000 0.00010 0.00010 -0.00045 D20 -2.14334 -0.00001 0.00000 -0.00024 -0.00024 -2.14358 D21 -2.55000 -0.00001 0.00000 0.00017 0.00017 -2.54983 D22 -3.00886 -0.00001 0.00000 0.00021 0.00021 -3.00865 D23 -2.15695 0.00000 0.00000 0.00054 0.00054 -2.15642 D24 1.98345 -0.00001 0.00000 0.00020 0.00020 1.98365 D25 1.70026 0.00000 0.00000 0.00018 0.00018 1.70044 D26 1.24141 0.00000 0.00000 0.00021 0.00021 1.24162 D27 2.09331 0.00001 0.00000 0.00055 0.00055 2.09386 D28 -0.04948 0.00000 0.00000 0.00021 0.00021 -0.04927 D29 -3.09814 -0.00001 0.00000 -0.00005 -0.00005 -3.09819 D30 2.72619 -0.00001 0.00000 -0.00002 -0.00002 2.72617 D31 -2.70509 0.00000 0.00000 0.00031 0.00031 -2.70478 D32 1.43531 -0.00001 0.00000 -0.00002 -0.00002 1.43528 D33 -2.06966 0.00000 0.00000 -0.00014 -0.00014 -2.06980 D34 -2.52852 -0.00001 0.00000 -0.00010 -0.00010 -2.52862 D35 -1.67662 0.00000 0.00000 0.00023 0.00023 -1.67639 D36 2.46378 -0.00001 0.00000 -0.00011 -0.00011 2.46367 D37 -3.10348 0.00002 0.00000 0.00052 0.00053 -3.10296 D38 0.62739 -0.00001 0.00000 -0.00122 -0.00122 0.62617 D39 -0.76125 -0.00002 0.00000 -0.00092 -0.00092 -0.76218 D40 -1.17175 -0.00002 0.00000 -0.00096 -0.00096 -1.17271 D41 -0.31873 0.00005 0.00000 0.00173 0.00173 -0.31700 D42 -2.87105 0.00001 0.00000 -0.00002 -0.00002 -2.87106 D43 2.02349 0.00001 0.00000 0.00028 0.00028 2.02377 D44 1.61300 0.00000 0.00000 0.00025 0.00025 1.61324 D45 -2.34164 0.00004 0.00000 0.00140 0.00140 -2.34024 D46 1.38923 0.00000 0.00000 -0.00035 -0.00035 1.38889 D47 0.00059 0.00000 0.00000 -0.00005 -0.00005 0.00054 D48 -0.40991 -0.00001 0.00000 -0.00008 -0.00008 -0.40999 D49 -1.98544 0.00003 0.00000 0.00120 0.00120 -1.98423 D50 1.74543 0.00000 0.00000 -0.00055 -0.00055 1.74489 D51 0.35679 -0.00001 0.00000 -0.00025 -0.00025 0.35654 D52 -0.05371 -0.00001 0.00000 -0.00028 -0.00028 -0.05399 D53 2.70598 -0.00001 0.00000 -0.00022 -0.00022 2.70576 D54 1.67735 -0.00001 0.00000 -0.00014 -0.00014 1.67721 D55 -0.00055 0.00000 0.00000 0.00010 0.00010 -0.00045 D56 2.15468 0.00000 0.00000 0.00011 0.00011 2.15479 D57 -1.43385 0.00000 0.00000 0.00000 0.00000 -1.43385 D58 -2.46247 0.00000 0.00000 0.00007 0.00007 -2.46240 D59 2.14281 0.00001 0.00000 0.00031 0.00031 2.14312 D60 -1.98514 0.00001 0.00000 0.00032 0.00032 -1.98482 D61 3.10050 0.00000 0.00000 -0.00005 -0.00005 3.10045 D62 2.07187 0.00000 0.00000 0.00003 0.00003 2.07190 D63 0.39397 0.00001 0.00000 0.00027 0.00027 0.39423 D64 2.54920 0.00001 0.00000 0.00027 0.00027 2.54948 D65 -2.72366 0.00000 0.00000 -0.00006 -0.00006 -2.72371 D66 2.53090 0.00000 0.00000 0.00002 0.00002 2.53092 D67 0.85300 0.00001 0.00000 0.00026 0.00026 0.85326 D68 3.00823 0.00001 0.00000 0.00027 0.00027 3.00850 D69 -2.70523 0.00000 0.00000 0.00002 0.00002 -2.70521 D70 -1.67700 0.00001 0.00000 -0.00008 -0.00008 -1.67709 D71 -0.00113 0.00000 0.00000 0.00009 0.00009 -0.00104 D72 -2.15716 0.00001 0.00000 -0.00003 -0.00003 -2.15720 D73 1.43467 0.00000 0.00000 -0.00023 -0.00023 1.43444 D74 2.46290 0.00000 0.00000 -0.00033 -0.00033 2.46257 D75 -2.14442 -0.00001 0.00000 -0.00015 -0.00015 -2.14457 D76 1.98274 0.00000 0.00000 -0.00028 -0.00028 1.98246 D77 -3.09803 -0.00001 0.00000 -0.00035 -0.00035 -3.09838 D78 -2.06980 0.00000 0.00000 -0.00045 -0.00045 -2.07025 D79 -0.39393 -0.00001 0.00000 -0.00028 -0.00028 -0.39420 D80 -2.54996 -0.00001 0.00000 -0.00040 -0.00040 -2.55036 D81 2.72635 -0.00001 0.00000 -0.00033 -0.00033 2.72603 D82 -2.52861 0.00000 0.00000 -0.00043 -0.00043 -2.52903 D83 -0.85273 -0.00001 0.00000 -0.00025 -0.00025 -0.85299 D84 -3.00877 -0.00001 0.00000 -0.00038 -0.00038 -3.00914 D85 -0.90132 -0.00001 0.00000 -0.00058 -0.00057 -0.90189 D86 0.39361 0.00001 0.00000 0.00026 0.00026 0.39388 D87 -0.00113 0.00000 0.00000 0.00009 0.00009 -0.00104 D88 2.14183 0.00001 0.00000 0.00039 0.00039 2.14222 D89 2.54936 0.00001 0.00000 0.00014 0.00014 2.54949 D90 2.15461 0.00000 0.00000 -0.00004 -0.00004 2.15457 D91 -1.98561 0.00001 0.00000 0.00027 0.00027 -1.98534 D92 3.10052 0.00000 0.00000 -0.00012 -0.00012 3.10041 D93 2.70578 -0.00001 0.00000 -0.00029 -0.00029 2.70549 D94 -1.43444 0.00000 0.00000 0.00001 0.00001 -1.43443 D95 2.07190 0.00000 0.00000 -0.00001 -0.00002 2.07189 D96 1.67716 -0.00001 0.00000 -0.00019 -0.00019 1.67697 D97 -2.46307 0.00000 0.00000 0.00011 0.00011 -2.46295 D98 -2.02857 0.00000 0.00000 -0.00005 -0.00005 -2.02862 D99 2.02846 0.00001 0.00000 0.00005 0.00005 2.02851 D100 0.00029 0.00000 0.00000 -0.00005 -0.00005 0.00024 D101 -0.76182 -0.00001 0.00000 -0.00082 -0.00082 -0.76264 D102 2.02190 0.00001 0.00000 0.00046 0.00046 2.02235 D103 -0.41026 -0.00001 0.00000 -0.00004 -0.00004 -0.41030 D104 -1.17237 -0.00003 0.00000 -0.00080 -0.00080 -1.17317 D105 1.61135 0.00000 0.00000 0.00047 0.00047 1.61182 D106 -2.34071 0.00003 0.00000 0.00128 0.00128 -2.33943 D107 -3.10283 0.00002 0.00000 0.00052 0.00052 -3.10231 D108 -0.31910 0.00004 0.00000 0.00179 0.00179 -0.31731 D109 1.38928 0.00001 0.00000 -0.00045 -0.00045 1.38884 D110 0.62717 -0.00001 0.00000 -0.00121 -0.00121 0.62596 D111 -2.87229 0.00002 0.00000 0.00006 0.00006 -2.87223 D112 0.00059 0.00000 0.00000 -0.00005 -0.00005 0.00054 D113 0.41331 0.00000 0.00000 -0.00039 -0.00039 0.41292 D114 0.85418 -0.00001 0.00000 -0.00055 -0.00055 0.85364 D115 2.34195 -0.00002 0.00000 -0.00121 -0.00121 2.34074 D116 -1.38836 0.00000 0.00000 0.00045 0.00045 -1.38792 D117 -0.35511 0.00000 0.00000 0.00015 0.00015 -0.35496 D118 0.05762 0.00001 0.00000 -0.00020 -0.00020 0.05742 D119 0.49849 0.00000 0.00000 -0.00036 -0.00036 0.49813 D120 1.98626 -0.00002 0.00000 -0.00102 -0.00102 1.98524 D121 -1.74406 0.00000 0.00000 0.00064 0.00064 -1.74342 D122 0.76202 0.00001 0.00000 0.00081 0.00081 0.76283 D123 1.17475 0.00002 0.00000 0.00047 0.00047 1.17521 D124 1.61562 0.00001 0.00000 0.00031 0.00031 1.61593 D125 3.10339 -0.00001 0.00000 -0.00035 -0.00035 3.10304 D126 -0.62693 0.00002 0.00000 0.00130 0.00130 -0.62563 D127 -2.02167 -0.00002 0.00000 -0.00047 -0.00047 -2.02214 D128 -1.60895 -0.00001 0.00000 -0.00081 -0.00081 -1.60976 D129 -1.16808 -0.00002 0.00000 -0.00097 -0.00097 -1.16904 D130 0.31969 -0.00004 0.00000 -0.00163 -0.00163 0.31806 D131 2.87256 -0.00001 0.00000 0.00002 0.00003 2.87259 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002167 0.001800 NO RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-1.413208D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982397 -1.206198 -0.235253 2 6 0 -1.406026 0.000039 0.308705 3 1 0 -1.297610 -2.125653 0.226274 4 1 0 -0.851334 -1.277704 -1.299070 5 6 0 -0.981601 1.206394 -0.234277 6 1 0 -1.775567 -0.000354 1.319118 7 1 0 -1.295875 2.125603 0.228390 8 1 0 -0.850838 1.278894 -1.298033 9 6 0 0.982808 1.205991 0.234491 10 6 0 1.406194 -0.000575 -0.308852 11 1 0 1.296812 2.125154 -0.228427 12 1 0 0.852425 1.278480 1.298291 13 6 0 0.981852 -1.206392 0.235479 14 1 0 1.774346 -0.001061 -1.319775 15 1 0 1.295512 -2.126343 -0.226056 16 1 0 0.851270 -1.277300 1.299380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389373 0.000000 3 H 1.075995 2.130050 0.000000 4 H 1.074243 2.127263 1.801348 0.000000 5 C 2.412592 1.389338 3.378536 2.705827 0.000000 6 H 2.121143 1.075870 2.437139 3.056263 2.121240 7 H 3.378480 2.129931 4.251257 3.756760 1.075999 8 H 2.706010 2.127278 3.756868 2.556598 1.074213 9 C 3.146640 2.677005 4.037354 3.447408 2.019565 10 C 2.676623 2.879229 3.480356 2.776333 2.676546 11 H 4.036427 3.479937 5.000714 4.164162 2.456688 12 H 3.448471 2.777462 4.166532 4.022829 2.391153 13 C 2.019867 2.676341 2.457860 2.391756 3.146006 14 H 3.198152 3.573054 4.042409 2.919664 3.198671 15 H 2.456750 3.479336 2.632278 2.545682 4.036390 16 H 2.392172 2.776404 2.547341 3.106574 3.446774 6 7 8 9 10 6 H 0.000000 7 H 2.437105 0.000000 8 H 3.056318 1.801372 0.000000 9 C 3.200049 2.457258 2.390857 0.000000 10 C 3.574058 3.480005 2.776637 1.389344 0.000000 11 H 4.043784 2.632623 2.544132 1.075989 2.130059 12 H 2.922703 2.545093 3.105157 1.074209 2.127333 13 C 3.198776 4.036122 3.447761 2.412384 1.389374 14 H 4.423306 4.042990 2.920675 2.121143 1.075872 15 H 4.042143 5.000085 4.165524 3.378511 2.130258 16 H 2.920831 4.163772 4.022170 2.705185 2.127059 11 12 13 14 15 11 H 0.000000 12 H 1.801445 0.000000 13 C 3.378403 2.705718 0.000000 14 H 2.437184 3.056375 2.121245 0.000000 15 H 4.251497 3.756697 1.075967 2.437689 0.000000 16 H 3.756247 2.555780 1.074228 3.056276 1.801438 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 0.980575 1.203194 -0.257108 2 6 0 1.412640 -0.004341 0.277245 3 1 0 1.308725 2.121670 0.197297 4 1 0 0.826044 1.275182 -1.317739 5 6 0 0.972637 -1.209384 -0.256166 6 1 0 1.804611 -0.005134 1.279171 7 1 0 1.294415 -2.129562 0.199360 8 1 0 0.817981 -1.281403 -1.316745 9 6 0 -0.980825 -1.203192 0.256272 10 6 0 -1.412633 0.004672 -0.277473 11 1 0 -1.307797 -2.121379 -0.199552 12 1 0 -0.826978 -1.276161 1.316899 13 6 0 -0.972685 1.209177 0.257290 14 1 0 -1.803223 0.006339 -1.279938 15 1 0 -1.293822 2.130095 -0.197119 16 1 0 -0.818211 1.279604 1.318017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906782 4.0347649 2.4718707 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 231.7686229904 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) = -231.619321810 A.U. after 8 cycles Convg = 0.8476D-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 -0.000100908 0.000108300 -0.000073173 2 6 0.000140009 -0.000035593 0.000076953 3 1 0.000090187 -0.000020439 0.000039189 4 1 -0.000001801 -0.000002894 -0.000008455 5 6 -0.000110652 -0.000025537 -0.000113239 6 1 -0.000045759 0.000011808 -0.000020735 7 1 0.000066686 0.000024929 0.000011323 8 1 -0.000048572 -0.000002292 -0.000035797 9 6 0.000038191 -0.000031201 0.000082971 10 6 -0.000198667 -0.000037141 -0.000084577 11 1 -0.000029292 0.000018875 0.000002329 12 1 0.000055181 -0.000001232 0.000037489 13 6 0.000085072 0.000052316 0.000056386 14 1 0.000083978 -0.000007452 0.000035081 15 1 -0.000015206 -0.000015869 -0.000023119 16 1 -0.000008448 -0.000036581 0.000017372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198667 RMS 0.000062693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035296 RMS 0.000009694 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02280 0.00802 0.01518 0.01774 0.01961 Eigenvalues --- 0.02339 0.02582 0.03444 0.03841 0.03847 Eigenvalues --- 0.04016 0.04163 0.04243 0.04701 0.04828 Eigenvalues --- 0.05077 0.05204 0.05501 0.05943 0.06119 Eigenvalues --- 0.06192 0.06770 0.07139 0.07300 0.09704 Eigenvalues --- 0.10386 0.10424 0.11735 0.24735 0.24937 Eigenvalues --- 0.25555 0.26539 0.27284 0.27702 0.28161 Eigenvalues --- 0.28317 0.31734 0.32472 0.33430 0.34087 Eigenvalues --- 0.36483 0.36485 Eigenvectors required to have negative eigenvalues: R18 R5 R22 R20 R14 1 -0.32018 0.31186 -0.24146 -0.23406 0.23298 R6 R15 R7 R23 R21 1 0.23252 0.17320 0.16407 -0.16324 -0.15154 RFO step: Lambda0=1.972585567D-10 Lambda=-7.34098553D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019143 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62553 -0.00002 0.00000 -0.00016 -0.00016 2.62537 R2 2.03334 0.00002 0.00000 0.00002 0.00002 2.03335 R3 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R4 5.05809 -0.00003 0.00000 0.00073 0.00073 5.05881 R5 3.81700 0.00001 0.00000 0.00174 0.00174 3.81873 R6 4.64259 0.00001 0.00000 0.00109 0.00109 4.64367 R7 4.52055 0.00001 0.00000 0.00127 0.00127 4.52182 R8 2.62547 0.00000 0.00000 -0.00012 -0.00012 2.62535 R9 2.03310 0.00000 0.00000 -0.00002 -0.00002 2.03308 R10 5.05881 -0.00001 0.00000 0.00069 0.00069 5.05950 R11 5.24864 0.00000 0.00000 0.00070 0.00070 5.24934 R12 5.05755 -0.00001 0.00000 0.00098 0.00098 5.05853 R13 5.24664 0.00000 0.00000 0.00077 0.00077 5.24741 R14 4.64468 -0.00002 0.00000 0.00034 0.00034 4.64502 R15 4.51976 0.00001 0.00000 0.00147 0.00147 4.52123 R16 2.03334 0.00001 0.00000 0.00001 0.00001 2.03336 R17 2.02997 0.00000 0.00000 0.00003 0.00003 2.03000 R18 3.81643 0.00001 0.00000 0.00187 0.00187 3.81830 R19 5.05794 0.00000 0.00000 0.00091 0.00091 5.05884 R20 4.64247 0.00000 0.00000 0.00089 0.00089 4.64336 R21 4.51862 0.00004 0.00000 0.00196 0.00196 4.52059 R22 4.64354 -0.00001 0.00000 0.00067 0.00067 4.64421 R23 4.51807 0.00003 0.00000 0.00199 0.00199 4.52005 R24 5.24708 0.00001 0.00000 0.00096 0.00096 5.24805 R25 2.62548 0.00000 0.00000 -0.00013 -0.00013 2.62535 R26 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R27 2.02996 0.00000 0.00000 0.00003 0.00003 2.02999 R28 2.62554 -0.00003 0.00000 -0.00019 -0.00019 2.62534 R29 2.03310 0.00000 0.00000 -0.00002 -0.00002 2.03308 R30 2.03328 0.00001 0.00000 0.00002 0.00002 2.03330 R31 2.03000 0.00001 0.00000 0.00003 0.00003 2.03002 A1 2.07673 0.00000 0.00000 0.00018 0.00018 2.07691 A2 2.07454 0.00001 0.00000 0.00024 0.00024 2.07477 A3 1.46239 0.00001 0.00000 -0.00011 -0.00011 1.46228 A4 2.22234 0.00000 0.00000 -0.00029 -0.00029 2.22205 A5 1.98628 0.00000 0.00000 0.00015 0.00015 1.98643 A6 2.28911 -0.00002 0.00000 -0.00085 -0.00085 2.28827 A7 1.52075 -0.00002 0.00000 -0.00058 -0.00058 1.52017 A8 1.49471 -0.00003 0.00000 -0.00072 -0.00072 1.49399 A9 1.46447 0.00000 0.00000 0.00004 0.00004 1.46451 A10 1.43604 0.00000 0.00000 -0.00009 -0.00009 1.43595 A11 2.14099 0.00000 0.00000 -0.00019 -0.00019 2.14080 A12 0.85181 0.00000 0.00000 -0.00018 -0.00018 0.85163 A13 0.85924 0.00001 0.00000 -0.00014 -0.00014 0.85910 A14 0.76083 0.00000 0.00000 -0.00017 -0.00017 0.76066 A15 2.10329 -0.00001 0.00000 0.00001 0.00001 2.10330 A16 2.06247 0.00001 0.00000 0.00015 0.00015 2.06262 A17 1.67918 0.00000 0.00000 0.00012 0.00012 1.67929 A18 1.86626 0.00000 0.00000 0.00010 0.00010 1.86636 A19 2.06268 0.00000 0.00000 0.00012 0.00012 2.06280 A20 1.67916 0.00000 0.00000 0.00017 0.00017 1.67933 A21 1.86561 0.00001 0.00000 0.00029 0.00029 1.86590 A22 1.90997 0.00000 0.00000 0.00007 0.00007 1.91004 A23 1.51562 0.00000 0.00000 0.00012 0.00012 1.51574 A24 1.90921 0.00000 0.00000 0.00018 0.00018 1.90939 A25 1.51475 0.00000 0.00000 0.00024 0.00024 1.51499 A26 0.93494 0.00000 0.00000 -0.00021 -0.00021 0.93473 A27 1.03751 0.00000 0.00000 -0.00018 -0.00018 1.03734 A28 1.03764 -0.00001 0.00000 -0.00024 -0.00024 1.03740 A29 0.95640 0.00000 0.00000 -0.00018 -0.00018 0.95622 A30 2.07658 0.00001 0.00000 0.00020 0.00020 2.07679 A31 2.07465 0.00000 0.00000 0.00015 0.00015 2.07480 A32 1.46245 -0.00001 0.00000 -0.00018 -0.00018 1.46227 A33 2.22322 -0.00001 0.00000 -0.00047 -0.00047 2.22275 A34 1.98635 0.00000 0.00000 0.00015 0.00015 1.98651 A35 2.28866 -0.00002 0.00000 -0.00072 -0.00072 2.28795 A36 1.52115 -0.00002 0.00000 -0.00058 -0.00058 1.52056 A37 1.49340 -0.00001 0.00000 -0.00041 -0.00041 1.49299 A38 1.43460 0.00001 0.00000 0.00023 0.00023 1.43483 A39 2.14039 0.00001 0.00000 -0.00003 -0.00003 2.14036 A40 0.85175 0.00000 0.00000 -0.00015 -0.00015 0.85160 A41 0.85951 0.00000 0.00000 -0.00024 -0.00024 0.85927 A42 0.76100 0.00000 0.00000 -0.00020 -0.00020 0.76080 A43 0.85152 0.00001 0.00000 -0.00010 -0.00010 0.85142 A44 0.85942 0.00000 0.00000 -0.00020 -0.00020 0.85922 A45 1.46214 0.00000 0.00000 -0.00010 -0.00010 1.46203 A46 2.28785 -0.00001 0.00000 -0.00054 -0.00054 2.28731 A47 0.76091 0.00000 0.00000 -0.00017 -0.00017 0.76074 A48 2.22261 0.00000 0.00000 -0.00032 -0.00032 2.22229 A49 1.52063 -0.00002 0.00000 -0.00047 -0.00047 1.52016 A50 1.43503 0.00001 0.00000 0.00020 0.00020 1.43523 A51 1.49271 0.00000 0.00000 -0.00028 -0.00028 1.49243 A52 2.14080 0.00001 0.00000 -0.00004 -0.00004 2.14076 A53 2.07680 0.00000 0.00000 0.00014 0.00014 2.07694 A54 2.07474 0.00000 0.00000 0.00011 0.00011 2.07484 A55 1.98650 0.00000 0.00000 0.00012 0.00012 1.98662 A56 0.93506 0.00000 0.00000 -0.00021 -0.00021 0.93485 A57 1.03789 -0.00001 0.00000 -0.00024 -0.00024 1.03764 A58 1.67948 0.00000 0.00000 0.00010 0.00010 1.67958 A59 1.90816 0.00001 0.00000 0.00037 0.00037 1.90853 A60 1.67899 0.00001 0.00000 0.00021 0.00021 1.67920 A61 1.90886 0.00000 0.00000 0.00026 0.00026 1.90911 A62 1.86631 0.00001 0.00000 0.00018 0.00018 1.86649 A63 1.51438 0.00001 0.00000 0.00033 0.00033 1.51471 A64 2.10298 0.00000 0.00000 0.00006 0.00006 2.10304 A65 2.06251 0.00000 0.00000 0.00017 0.00017 2.06268 A66 2.06264 0.00000 0.00000 0.00013 0.00013 2.06277 A67 0.85162 0.00000 0.00000 -0.00012 -0.00012 0.85151 A68 0.85945 0.00000 0.00000 -0.00019 -0.00019 0.85926 A69 1.46258 0.00000 0.00000 -0.00020 -0.00020 1.46239 A70 2.28795 -0.00001 0.00000 -0.00043 -0.00043 2.28753 A71 0.76066 0.00000 0.00000 -0.00011 -0.00011 0.76055 A72 2.22230 0.00000 0.00000 -0.00029 -0.00030 2.22200 A73 1.51975 0.00000 0.00000 -0.00022 -0.00022 1.51953 A74 1.43668 -0.00001 0.00000 -0.00027 -0.00027 1.43641 A75 1.57940 -0.00001 0.00000 -0.00019 -0.00019 1.57921 A76 1.49345 0.00000 0.00000 -0.00028 -0.00028 1.49317 A77 2.14158 -0.00001 0.00000 -0.00035 -0.00035 2.14123 A78 2.07711 0.00000 0.00000 0.00009 0.00009 2.07719 A79 2.07422 0.00002 0.00000 0.00027 0.00027 2.07449 A80 1.98649 -0.00001 0.00000 0.00010 0.00010 1.98659 D1 3.10349 -0.00001 0.00000 -0.00038 -0.00038 3.10311 D2 0.31750 -0.00003 0.00000 -0.00129 -0.00129 0.31621 D3 2.34157 -0.00002 0.00000 -0.00107 -0.00107 2.34049 D4 1.98606 -0.00002 0.00000 -0.00104 -0.00104 1.98502 D5 -0.62574 0.00001 0.00000 0.00071 0.00071 -0.62503 D6 2.87145 -0.00001 0.00000 -0.00019 -0.00019 2.87125 D7 -1.38767 0.00000 0.00000 0.00002 0.00002 -1.38764 D8 -1.74318 0.00000 0.00000 0.00006 0.00006 -1.74312 D9 0.76216 0.00001 0.00000 0.00064 0.00064 0.76280 D10 -2.02384 0.00000 0.00000 -0.00026 -0.00026 -2.02410 D11 0.00024 0.00000 0.00000 -0.00005 -0.00005 0.00019 D12 -0.35527 0.00000 0.00000 -0.00001 -0.00001 -0.35529 D13 1.17448 0.00002 0.00000 0.00058 0.00058 1.17506 D14 -1.61151 0.00000 0.00000 -0.00033 -0.00033 -1.61184 D15 0.41256 0.00000 0.00000 -0.00011 -0.00011 0.41245 D16 0.05705 0.00000 0.00000 -0.00008 -0.00008 0.05697 D17 -0.39387 -0.00001 0.00000 -0.00025 -0.00025 -0.39412 D18 -0.85269 -0.00001 0.00000 -0.00024 -0.00024 -0.85293 D19 -0.00045 0.00000 0.00000 0.00009 0.00009 -0.00036 D20 -2.14358 -0.00001 0.00000 -0.00027 -0.00027 -2.14385 D21 -2.54983 -0.00001 0.00000 -0.00001 -0.00001 -2.54984 D22 -3.00865 -0.00001 0.00000 -0.00001 -0.00001 -3.00866 D23 -2.15642 0.00000 0.00000 0.00033 0.00033 -2.15609 D24 1.98365 -0.00001 0.00000 -0.00004 -0.00004 1.98361 D25 1.70044 0.00000 0.00000 0.00001 0.00001 1.70045 D26 1.24162 0.00000 0.00000 0.00001 0.00001 1.24163 D27 2.09386 0.00001 0.00000 0.00035 0.00035 2.09421 D28 -0.04927 0.00000 0.00000 -0.00002 -0.00002 -0.04928 D29 -3.09819 -0.00001 0.00000 -0.00014 -0.00014 -3.09833 D30 2.72617 -0.00001 0.00000 -0.00014 -0.00014 2.72604 D31 -2.70478 0.00000 0.00000 0.00020 0.00020 -2.70458 D32 1.43528 -0.00001 0.00000 -0.00016 -0.00016 1.43512 D33 -2.06980 -0.00001 0.00000 -0.00023 -0.00023 -2.07003 D34 -2.52862 -0.00001 0.00000 -0.00022 -0.00022 -2.52884 D35 -1.67639 0.00000 0.00000 0.00012 0.00012 -1.67627 D36 2.46367 -0.00001 0.00000 -0.00025 -0.00025 2.46343 D37 -3.10296 0.00001 0.00000 0.00029 0.00029 -3.10266 D38 0.62617 0.00000 0.00000 -0.00068 -0.00068 0.62549 D39 -0.76218 -0.00001 0.00000 -0.00061 -0.00061 -0.76279 D40 -1.17271 -0.00001 0.00000 -0.00081 -0.00081 -1.17352 D41 -0.31700 0.00003 0.00000 0.00120 0.00120 -0.31580 D42 -2.87106 0.00001 0.00000 0.00023 0.00023 -2.87084 D43 2.02377 0.00001 0.00000 0.00030 0.00030 2.02407 D44 1.61324 0.00000 0.00000 0.00010 0.00010 1.61335 D45 -2.34024 0.00002 0.00000 0.00083 0.00083 -2.33941 D46 1.38889 0.00000 0.00000 -0.00014 -0.00014 1.38874 D47 0.00054 0.00000 0.00000 -0.00008 -0.00008 0.00047 D48 -0.40999 -0.00001 0.00000 -0.00027 -0.00027 -0.41026 D49 -1.98423 0.00002 0.00000 0.00071 0.00071 -1.98352 D50 1.74489 0.00000 0.00000 -0.00026 -0.00026 1.74463 D51 0.35654 0.00000 0.00000 -0.00020 -0.00020 0.35635 D52 -0.05399 -0.00001 0.00000 -0.00039 -0.00039 -0.05438 D53 2.70576 -0.00001 0.00000 -0.00028 -0.00028 2.70548 D54 1.67721 -0.00001 0.00000 -0.00018 -0.00018 1.67703 D55 -0.00045 0.00000 0.00000 0.00009 0.00009 -0.00036 D56 2.15479 0.00000 0.00000 -0.00005 -0.00005 2.15474 D57 -1.43385 0.00000 0.00000 -0.00003 -0.00003 -1.43388 D58 -2.46240 0.00000 0.00000 0.00007 0.00007 -2.46233 D59 2.14312 0.00001 0.00000 0.00034 0.00034 2.14346 D60 -1.98482 0.00000 0.00000 0.00020 0.00020 -1.98462 D61 3.10045 0.00000 0.00000 -0.00016 -0.00016 3.10029 D62 2.07190 0.00000 0.00000 -0.00007 -0.00007 2.07183 D63 0.39423 0.00000 0.00000 0.00021 0.00021 0.39444 D64 2.54948 0.00000 0.00000 0.00007 0.00007 2.54954 D65 -2.72371 0.00000 0.00000 -0.00019 -0.00019 -2.72390 D66 2.53092 0.00000 0.00000 -0.00009 -0.00009 2.53083 D67 0.85326 0.00000 0.00000 0.00018 0.00018 0.85344 D68 3.00850 0.00000 0.00000 0.00004 0.00004 3.00854 D69 -2.70521 0.00000 0.00000 0.00018 0.00018 -2.70503 D70 -1.67709 0.00001 0.00000 0.00019 0.00019 -1.67690 D71 -0.00104 0.00000 0.00000 0.00015 0.00015 -0.00090 D72 -2.15720 0.00001 0.00000 0.00041 0.00041 -2.15679 D73 1.43444 0.00000 0.00000 -0.00010 -0.00010 1.43435 D74 2.46257 0.00000 0.00000 -0.00009 -0.00009 2.46248 D75 -2.14457 0.00000 0.00000 -0.00014 -0.00014 -2.14471 D76 1.98246 0.00000 0.00000 0.00012 0.00012 1.98259 D77 -3.09838 -0.00001 0.00000 -0.00018 -0.00018 -3.09856 D78 -2.07025 0.00000 0.00000 -0.00018 -0.00018 -2.07043 D79 -0.39420 -0.00001 0.00000 -0.00022 -0.00022 -0.39443 D80 -2.55036 0.00000 0.00000 0.00004 0.00004 -2.55032 D81 2.72603 -0.00001 0.00000 -0.00020 -0.00020 2.72582 D82 -2.52903 0.00000 0.00000 -0.00020 -0.00020 -2.52923 D83 -0.85299 -0.00001 0.00000 -0.00024 -0.00024 -0.85323 D84 -3.00914 0.00000 0.00000 0.00002 0.00002 -3.00912 D85 -0.90189 -0.00001 0.00000 -0.00029 -0.00029 -0.90218 D86 0.39388 0.00000 0.00000 0.00024 0.00024 0.39412 D87 -0.00104 0.00000 0.00000 0.00015 0.00015 -0.00090 D88 2.14222 0.00001 0.00000 0.00049 0.00049 2.14271 D89 2.54949 0.00000 0.00000 0.00003 0.00003 2.54953 D90 2.15457 0.00000 0.00000 -0.00007 -0.00007 2.15451 D91 -1.98534 0.00001 0.00000 0.00028 0.00028 -1.98507 D92 3.10041 0.00000 0.00000 -0.00019 -0.00019 3.10021 D93 2.70549 -0.00001 0.00000 -0.00029 -0.00029 2.70520 D94 -1.43443 0.00000 0.00000 0.00005 0.00005 -1.43438 D95 2.07189 0.00000 0.00000 -0.00010 -0.00010 2.07178 D96 1.67697 -0.00001 0.00000 -0.00020 -0.00020 1.67677 D97 -2.46295 0.00000 0.00000 0.00014 0.00014 -2.46281 D98 -2.02862 0.00000 0.00000 -0.00009 -0.00009 -2.02871 D99 2.02851 0.00000 0.00000 0.00012 0.00012 2.02862 D100 0.00024 0.00000 0.00000 -0.00005 -0.00005 0.00019 D101 -0.76264 -0.00001 0.00000 -0.00062 -0.00062 -0.76326 D102 2.02235 0.00001 0.00000 0.00052 0.00052 2.02288 D103 -0.41030 -0.00001 0.00000 -0.00025 -0.00025 -0.41055 D104 -1.17317 -0.00002 0.00000 -0.00082 -0.00082 -1.17399 D105 1.61182 0.00000 0.00000 0.00032 0.00032 1.61214 D106 -2.33943 0.00001 0.00000 0.00061 0.00061 -2.33882 D107 -3.10231 0.00000 0.00000 0.00005 0.00005 -3.10226 D108 -0.31731 0.00002 0.00000 0.00118 0.00118 -0.31613 D109 1.38884 0.00001 0.00000 -0.00010 -0.00010 1.38873 D110 0.62596 0.00000 0.00000 -0.00067 -0.00067 0.62529 D111 -2.87223 0.00002 0.00000 0.00047 0.00047 -2.87176 D112 0.00054 0.00000 0.00000 -0.00008 -0.00008 0.00047 D113 0.41292 0.00000 0.00000 -0.00018 -0.00018 0.41274 D114 0.85364 0.00000 0.00000 -0.00026 -0.00026 0.85337 D115 2.34074 -0.00001 0.00000 -0.00069 -0.00069 2.34006 D116 -1.38792 0.00000 0.00000 0.00018 0.00018 -1.38774 D117 -0.35496 0.00000 0.00000 -0.00003 -0.00003 -0.35499 D118 0.05742 0.00000 0.00000 -0.00014 -0.00014 0.05728 D119 0.49813 0.00000 0.00000 -0.00022 -0.00022 0.49792 D120 1.98524 -0.00001 0.00000 -0.00064 -0.00064 1.98460 D121 -1.74342 0.00000 0.00000 0.00022 0.00022 -1.74320 D122 0.76283 0.00001 0.00000 0.00057 0.00057 0.76340 D123 1.17521 0.00001 0.00000 0.00046 0.00046 1.17568 D124 1.61593 0.00001 0.00000 0.00038 0.00038 1.61631 D125 3.10304 0.00000 0.00000 -0.00004 -0.00004 3.10300 D126 -0.62563 0.00001 0.00000 0.00083 0.00083 -0.62480 D127 -2.02214 -0.00001 0.00000 -0.00057 -0.00057 -2.02271 D128 -1.60976 -0.00001 0.00000 -0.00068 -0.00068 -1.61044 D129 -1.16904 -0.00001 0.00000 -0.00076 -0.00076 -1.16980 D130 0.31806 -0.00002 0.00000 -0.00118 -0.00118 0.31688 D131 2.87259 -0.00001 0.00000 -0.00032 -0.00032 2.87227 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001001 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-3.669711D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,10) 2.6766 -DE/DX = 0.0 ! ! R5 R(1,13) 2.0199 -DE/DX = 0.0 ! ! R6 R(1,15) 2.4568 -DE/DX = 0.0 ! ! R7 R(1,16) 2.3922 -DE/DX = 0.0 ! ! R8 R(2,5) 1.3893 -DE/DX = 0.0 ! ! R9 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R10 R(2,9) 2.677 -DE/DX = 0.0 ! ! R11 R(2,12) 2.7775 -DE/DX = 0.0 ! ! R12 R(2,13) 2.6763 -DE/DX = 0.0 ! ! R13 R(2,16) 2.7764 -DE/DX = 0.0 ! ! R14 R(3,13) 2.4579 -DE/DX = 0.0 ! ! R15 R(4,13) 2.3918 -DE/DX = 0.0 ! ! R16 R(5,7) 1.076 -DE/DX = 0.0 ! ! R17 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R18 R(5,9) 2.0196 -DE/DX = 0.0 ! ! R19 R(5,10) 2.6765 -DE/DX = 0.0 ! ! R20 R(5,11) 2.4567 -DE/DX = 0.0 ! ! R21 R(5,12) 2.3912 -DE/DX = 0.0 ! ! R22 R(7,9) 2.4573 -DE/DX = 0.0 ! ! R23 R(8,9) 2.3909 -DE/DX = 0.0 ! ! R24 R(8,10) 2.7766 -DE/DX = 0.0 ! ! R25 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R26 R(9,11) 1.076 -DE/DX = 0.0 ! ! R27 R(9,12) 1.0742 -DE/DX = 0.0 ! ! R28 R(10,13) 1.3894 -DE/DX = 0.0 ! ! R29 R(10,14) 1.0759 -DE/DX = 0.0 ! ! R30 R(13,15) 1.076 -DE/DX = 0.0 ! ! R31 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.988 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8621 -DE/DX = 0.0 ! ! A3 A(2,1,10) 83.7888 -DE/DX = 0.0 ! ! A4 A(2,1,15) 127.3307 -DE/DX = 0.0 ! ! A5 A(3,1,4) 113.8052 -DE/DX = 0.0 ! ! A6 A(3,1,10) 131.1565 -DE/DX = 0.0 ! ! A7 A(3,1,15) 87.1323 -DE/DX = 0.0 ! ! A8 A(3,1,16) 85.6406 -DE/DX = 0.0 ! ! A9 A(4,1,10) 83.9081 -DE/DX = 0.0 ! ! A10 A(4,1,15) 82.2791 -DE/DX = 0.0 ! ! A11 A(4,1,16) 122.6699 -DE/DX = 0.0 ! ! A12 A(10,1,15) 48.8051 -DE/DX = 0.0 ! ! A13 A(10,1,16) 49.2308 -DE/DX = 0.0 ! ! A14 A(15,1,16) 43.5925 -DE/DX = 0.0 ! ! A15 A(1,2,5) 120.5099 -DE/DX = 0.0 ! ! A16 A(1,2,6) 118.1711 -DE/DX = 0.0 ! ! A17 A(1,2,9) 96.2097 -DE/DX = 0.0 ! ! A18 A(1,2,12) 106.9287 -DE/DX = 0.0 ! ! A19 A(5,2,6) 118.1829 -DE/DX = 0.0 ! ! A20 A(5,2,13) 96.2088 -DE/DX = 0.0 ! ! A21 A(5,2,16) 106.8914 -DE/DX = 0.0 ! ! A22 A(6,2,9) 109.4331 -DE/DX = 0.0 ! ! A23 A(6,2,12) 86.8385 -DE/DX = 0.0 ! ! A24 A(6,2,13) 109.3897 -DE/DX = 0.0 ! ! A25 A(6,2,16) 86.7887 -DE/DX = 0.0 ! ! A26 A(9,2,13) 53.5683 -DE/DX = 0.0 ! ! A27 A(9,2,16) 59.4452 -DE/DX = 0.0 ! ! A28 A(12,2,13) 59.4522 -DE/DX = 0.0 ! ! A29 A(12,2,16) 54.7975 -DE/DX = 0.0 ! ! A30 A(2,5,7) 118.9795 -DE/DX = 0.0 ! ! A31 A(2,5,8) 118.8688 -DE/DX = 0.0 ! ! A32 A(2,5,10) 83.7924 -DE/DX = 0.0 ! ! A33 A(2,5,11) 127.3813 -DE/DX = 0.0 ! ! A34 A(7,5,8) 113.8097 -DE/DX = 0.0 ! ! A35 A(7,5,10) 131.1308 -DE/DX = 0.0 ! ! A36 A(7,5,11) 87.1552 -DE/DX = 0.0 ! ! A37 A(7,5,12) 85.5653 -DE/DX = 0.0 ! ! A38 A(8,5,11) 82.1964 -DE/DX = 0.0 ! ! A39 A(8,5,12) 122.6355 -DE/DX = 0.0 ! ! A40 A(10,5,11) 48.8016 -DE/DX = 0.0 ! ! A41 A(10,5,12) 49.2465 -DE/DX = 0.0 ! ! A42 A(11,5,12) 43.6022 -DE/DX = 0.0 ! ! A43 A(2,9,7) 48.7883 -DE/DX = 0.0 ! ! A44 A(2,9,8) 49.2413 -DE/DX = 0.0 ! ! A45 A(2,9,10) 83.7743 -DE/DX = 0.0 ! ! A46 A(2,9,11) 131.0843 -DE/DX = 0.0 ! ! A47 A(7,9,8) 43.597 -DE/DX = 0.0 ! ! A48 A(7,9,10) 127.3462 -DE/DX = 0.0 ! ! A49 A(7,9,11) 87.1257 -DE/DX = 0.0 ! ! A50 A(7,9,12) 82.2211 -DE/DX = 0.0 ! ! A51 A(8,9,11) 85.5261 -DE/DX = 0.0 ! ! A52 A(8,9,12) 122.6589 -DE/DX = 0.0 ! ! A53 A(10,9,11) 118.9917 -DE/DX = 0.0 ! ! A54 A(10,9,12) 118.8737 -DE/DX = 0.0 ! ! A55 A(11,9,12) 113.818 -DE/DX = 0.0 ! ! A56 A(1,10,5) 53.5753 -DE/DX = 0.0 ! ! A57 A(1,10,8) 59.4666 -DE/DX = 0.0 ! ! A58 A(1,10,9) 96.2272 -DE/DX = 0.0 ! ! A59 A(1,10,14) 109.3294 -DE/DX = 0.0 ! ! A60 A(5,10,13) 96.1989 -DE/DX = 0.0 ! ! A61 A(5,10,14) 109.3694 -DE/DX = 0.0 ! ! A62 A(8,10,13) 106.9315 -DE/DX = 0.0 ! ! A63 A(8,10,14) 86.7678 -DE/DX = 0.0 ! ! A64 A(9,10,13) 120.492 -DE/DX = 0.0 ! ! A65 A(9,10,14) 118.1733 -DE/DX = 0.0 ! ! A66 A(13,10,14) 118.1804 -DE/DX = 0.0 ! ! A67 A(2,13,3) 48.7945 -DE/DX = 0.0 ! ! A68 A(2,13,4) 49.2428 -DE/DX = 0.0 ! ! A69 A(2,13,10) 83.7998 -DE/DX = 0.0 ! ! A70 A(2,13,15) 131.09 -DE/DX = 0.0 ! ! A71 A(3,13,4) 43.5825 -DE/DX = 0.0 ! ! A72 A(3,13,10) 127.3283 -DE/DX = 0.0 ! ! A73 A(3,13,15) 87.075 -DE/DX = 0.0 ! ! A74 A(3,13,16) 82.3157 -DE/DX = 0.0 ! ! A75 A(4,13,10) 90.4929 -DE/DX = 0.0 ! ! A76 A(4,13,15) 85.5683 -DE/DX = 0.0 ! ! A77 A(4,13,16) 122.7036 -DE/DX = 0.0 ! ! A78 A(10,13,15) 119.0094 -DE/DX = 0.0 ! ! A79 A(10,13,16) 118.8442 -DE/DX = 0.0 ! ! A80 A(15,13,16) 113.8175 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 177.8169 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 18.1912 -DE/DX = 0.0 ! ! D3 D(3,1,2,9) 134.1619 -DE/DX = 0.0 ! ! D4 D(3,1,2,12) 113.7927 -DE/DX = 0.0 ! ! D5 D(4,1,2,5) -35.8524 -DE/DX = 0.0 ! ! D6 D(4,1,2,6) 164.5219 -DE/DX = 0.0 ! ! D7 D(4,1,2,9) -79.5074 -DE/DX = 0.0 ! ! D8 D(4,1,2,12) -99.8766 -DE/DX = 0.0 ! ! D9 D(10,1,2,5) 43.6685 -DE/DX = 0.0 ! ! D10 D(10,1,2,6) -115.9573 -DE/DX = 0.0 ! ! D11 D(10,1,2,9) 0.0135 -DE/DX = 0.0 ! ! D12 D(10,1,2,12) -20.3557 -DE/DX = 0.0 ! ! D13 D(15,1,2,5) 67.2928 -DE/DX = 0.0 ! ! D14 D(15,1,2,6) -92.3329 -DE/DX = 0.0 ! ! D15 D(15,1,2,9) 23.6379 -DE/DX = 0.0 ! ! D16 D(15,1,2,12) 3.2686 -DE/DX = 0.0 ! ! D17 D(2,1,10,5) -22.567 -DE/DX = 0.0 ! ! D18 D(2,1,10,8) -48.8554 -DE/DX = 0.0 ! ! D19 D(2,1,10,9) -0.026 -DE/DX = 0.0 ! ! D20 D(2,1,10,14) -122.8179 -DE/DX = 0.0 ! ! D21 D(3,1,10,5) -146.0945 -DE/DX = 0.0 ! ! D22 D(3,1,10,8) -172.3829 -DE/DX = 0.0 ! ! D23 D(3,1,10,9) -123.5536 -DE/DX = 0.0 ! ! D24 D(3,1,10,14) 113.6546 -DE/DX = 0.0 ! ! D25 D(4,1,10,5) 97.4282 -DE/DX = 0.0 ! ! D26 D(4,1,10,8) 71.1398 -DE/DX = 0.0 ! ! D27 D(4,1,10,9) 119.9691 -DE/DX = 0.0 ! ! D28 D(4,1,10,14) -2.8227 -DE/DX = 0.0 ! ! D29 D(15,1,10,5) -177.5134 -DE/DX = 0.0 ! ! D30 D(15,1,10,8) 156.1982 -DE/DX = 0.0 ! ! D31 D(15,1,10,9) -154.9724 -DE/DX = 0.0 ! ! D32 D(15,1,10,14) 82.2357 -DE/DX = 0.0 ! ! D33 D(16,1,10,5) -118.5909 -DE/DX = 0.0 ! ! D34 D(16,1,10,8) -144.8793 -DE/DX = 0.0 ! ! D35 D(16,1,10,9) -96.05 -DE/DX = 0.0 ! ! D36 D(16,1,10,14) 141.1582 -DE/DX = 0.0 ! ! D37 D(1,2,5,7) -177.7863 -DE/DX = 0.0 ! ! D38 D(1,2,5,8) 35.8767 -DE/DX = 0.0 ! ! D39 D(1,2,5,10) -43.6697 -DE/DX = 0.0 ! ! D40 D(1,2,5,11) -67.1913 -DE/DX = 0.0 ! ! D41 D(6,2,5,7) -18.1629 -DE/DX = 0.0 ! ! D42 D(6,2,5,8) -164.4999 -DE/DX = 0.0 ! ! D43 D(6,2,5,10) 115.9537 -DE/DX = 0.0 ! ! D44 D(6,2,5,11) 92.4321 -DE/DX = 0.0 ! ! D45 D(13,2,5,7) -134.0856 -DE/DX = 0.0 ! ! D46 D(13,2,5,8) 79.5774 -DE/DX = 0.0 ! ! D47 D(13,2,5,10) 0.031 -DE/DX = 0.0 ! ! D48 D(13,2,5,11) -23.4906 -DE/DX = 0.0 ! ! D49 D(16,2,5,7) -113.6883 -DE/DX = 0.0 ! ! D50 D(16,2,5,8) 99.9748 -DE/DX = 0.0 ! ! D51 D(16,2,5,10) 20.4284 -DE/DX = 0.0 ! ! D52 D(16,2,5,11) -3.0933 -DE/DX = 0.0 ! ! D53 D(1,2,9,7) 155.0287 -DE/DX = 0.0 ! ! D54 D(1,2,9,8) 96.0971 -DE/DX = 0.0 ! ! D55 D(1,2,9,10) -0.026 -DE/DX = 0.0 ! ! D56 D(1,2,9,11) 123.4603 -DE/DX = 0.0 ! ! D57 D(6,2,9,7) -82.1536 -DE/DX = 0.0 ! ! D58 D(6,2,9,8) -141.0851 -DE/DX = 0.0 ! ! D59 D(6,2,9,10) 122.7917 -DE/DX = 0.0 ! ! D60 D(6,2,9,11) -113.7219 -DE/DX = 0.0 ! ! D61 D(13,2,9,7) 177.6427 -DE/DX = 0.0 ! ! D62 D(13,2,9,8) 118.7111 -DE/DX = 0.0 ! ! D63 D(13,2,9,10) 22.5879 -DE/DX = 0.0 ! ! D64 D(13,2,9,11) 146.0743 -DE/DX = 0.0 ! ! D65 D(16,2,9,7) -156.0572 -DE/DX = 0.0 ! ! D66 D(16,2,9,8) 145.0113 -DE/DX = 0.0 ! ! D67 D(16,2,9,10) 48.8881 -DE/DX = 0.0 ! ! D68 D(16,2,9,11) 172.3744 -DE/DX = 0.0 ! ! D69 D(5,2,13,3) -154.9973 -DE/DX = 0.0 ! ! D70 D(5,2,13,4) -96.09 -DE/DX = 0.0 ! ! D71 D(5,2,13,10) -0.0597 -DE/DX = 0.0 ! ! D72 D(5,2,13,15) -123.5982 -DE/DX = 0.0 ! ! D73 D(6,2,13,3) 82.1876 -DE/DX = 0.0 ! ! D74 D(6,2,13,4) 141.0949 -DE/DX = 0.0 ! ! D75 D(6,2,13,10) -122.8748 -DE/DX = 0.0 ! ! D76 D(6,2,13,15) 113.5867 -DE/DX = 0.0 ! ! D77 D(9,2,13,3) -177.5239 -DE/DX = 0.0 ! ! D78 D(9,2,13,4) -118.6166 -DE/DX = 0.0 ! ! D79 D(9,2,13,10) -22.5863 -DE/DX = 0.0 ! ! D80 D(9,2,13,15) -146.1248 -DE/DX = 0.0 ! ! D81 D(12,2,13,3) 156.1898 -DE/DX = 0.0 ! ! D82 D(12,2,13,4) -144.9029 -DE/DX = 0.0 ! ! D83 D(12,2,13,10) -48.8726 -DE/DX = 0.0 ! ! D84 D(12,2,13,15) -172.4111 -DE/DX = 0.0 ! ! D85 D(13,2,16,1) -51.6745 -DE/DX = 0.0 ! ! D86 D(2,5,10,1) 22.5674 -DE/DX = 0.0 ! ! D87 D(2,5,10,13) -0.0597 -DE/DX = 0.0 ! ! D88 D(2,5,10,14) 122.7404 -DE/DX = 0.0 ! ! D89 D(7,5,10,1) 146.0751 -DE/DX = 0.0 ! ! D90 D(7,5,10,13) 123.448 -DE/DX = 0.0 ! ! D91 D(7,5,10,14) -113.7519 -DE/DX = 0.0 ! ! D92 D(11,5,10,1) 177.6401 -DE/DX = 0.0 ! ! D93 D(11,5,10,13) 155.013 -DE/DX = 0.0 ! ! D94 D(11,5,10,14) -82.1868 -DE/DX = 0.0 ! ! D95 D(12,5,10,1) 118.7103 -DE/DX = 0.0 ! ! D96 D(12,5,10,13) 96.0832 -DE/DX = 0.0 ! ! D97 D(12,5,10,14) -141.1167 -DE/DX = 0.0 ! ! D98 D(9,5,12,2) -116.2315 -DE/DX = 0.0 ! ! D99 D(5,8,9,10) 116.2249 -DE/DX = 0.0 ! ! D100 D(2,9,10,1) 0.0135 -DE/DX = 0.0 ! ! D101 D(2,9,10,13) -43.6961 -DE/DX = 0.0 ! ! D102 D(2,9,10,14) 115.8724 -DE/DX = 0.0 ! ! D103 D(7,9,10,1) -23.5082 -DE/DX = 0.0 ! ! D104 D(7,9,10,13) -67.2179 -DE/DX = 0.0 ! ! D105 D(7,9,10,14) 92.3506 -DE/DX = 0.0 ! ! D106 D(11,9,10,1) -134.0396 -DE/DX = 0.0 ! ! D107 D(11,9,10,13) -177.7492 -DE/DX = 0.0 ! ! D108 D(11,9,10,14) -18.1807 -DE/DX = 0.0 ! ! D109 D(12,9,10,1) 79.5744 -DE/DX = 0.0 ! ! D110 D(12,9,10,13) 35.8648 -DE/DX = 0.0 ! ! D111 D(12,9,10,14) -164.5667 -DE/DX = 0.0 ! ! D112 D(5,10,13,2) 0.031 -DE/DX = 0.0 ! ! D113 D(5,10,13,3) 23.6588 -DE/DX = 0.0 ! ! D114 D(5,10,13,4) 48.9097 -DE/DX = 0.0 ! ! D115 D(5,10,13,15) 134.1148 -DE/DX = 0.0 ! ! D116 D(5,10,13,16) -79.5218 -DE/DX = 0.0 ! ! D117 D(8,10,13,2) -20.3378 -DE/DX = 0.0 ! ! D118 D(8,10,13,3) 3.29 -DE/DX = 0.0 ! ! D119 D(8,10,13,4) 28.541 -DE/DX = 0.0 ! ! D120 D(8,10,13,15) 113.7461 -DE/DX = 0.0 ! ! D121 D(8,10,13,16) -99.8906 -DE/DX = 0.0 ! ! D122 D(9,10,13,2) 43.7071 -DE/DX = 0.0 ! ! D123 D(9,10,13,3) 67.3348 -DE/DX = 0.0 ! ! D124 D(9,10,13,4) 92.5858 -DE/DX = 0.0 ! ! D125 D(9,10,13,15) 177.7909 -DE/DX = 0.0 ! ! D126 D(9,10,13,16) -35.8458 -DE/DX = 0.0 ! ! D127 D(14,10,13,2) -115.86 -DE/DX = 0.0 ! ! D128 D(14,10,13,3) -92.2323 -DE/DX = 0.0 ! ! D129 D(14,10,13,4) -66.9813 -DE/DX = 0.0 ! ! D130 D(14,10,13,15) 18.2238 -DE/DX = 0.0 ! ! D131 D(14,10,13,16) 164.5872 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982397 -1.206198 -0.235253 2 6 0 -1.406026 0.000039 0.308705 3 1 0 -1.297610 -2.125653 0.226274 4 1 0 -0.851334 -1.277704 -1.299070 5 6 0 -0.981601 1.206394 -0.234277 6 1 0 -1.775567 -0.000354 1.319118 7 1 0 -1.295875 2.125603 0.228390 8 1 0 -0.850838 1.278894 -1.298033 9 6 0 0.982808 1.205991 0.234491 10 6 0 1.406194 -0.000575 -0.308852 11 1 0 1.296812 2.125154 -0.228427 12 1 0 0.852425 1.278480 1.298291 13 6 0 0.981852 -1.206392 0.235479 14 1 0 1.774346 -0.001061 -1.319775 15 1 0 1.295512 -2.126343 -0.226056 16 1 0 0.851270 -1.277300 1.299380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389373 0.000000 3 H 1.075995 2.130050 0.000000 4 H 1.074243 2.127263 1.801348 0.000000 5 C 2.412592 1.389338 3.378536 2.705827 0.000000 6 H 2.121143 1.075870 2.437139 3.056263 2.121240 7 H 3.378480 2.129931 4.251257 3.756760 1.075999 8 H 2.706010 2.127278 3.756868 2.556598 1.074213 9 C 3.146640 2.677005 4.037354 3.447408 2.019565 10 C 2.676623 2.879229 3.480356 2.776333 2.676546 11 H 4.036427 3.479937 5.000714 4.164162 2.456688 12 H 3.448471 2.777462 4.166532 4.022829 2.391153 13 C 2.019867 2.676341 2.457860 2.391756 3.146006 14 H 3.198152 3.573054 4.042409 2.919664 3.198671 15 H 2.456750 3.479336 2.632278 2.545682 4.036390 16 H 2.392172 2.776404 2.547341 3.106574 3.446774 6 7 8 9 10 6 H 0.000000 7 H 2.437105 0.000000 8 H 3.056318 1.801372 0.000000 9 C 3.200049 2.457258 2.390857 0.000000 10 C 3.574058 3.480005 2.776637 1.389344 0.000000 11 H 4.043784 2.632623 2.544132 1.075989 2.130059 12 H 2.922703 2.545093 3.105157 1.074209 2.127333 13 C 3.198776 4.036122 3.447761 2.412384 1.389374 14 H 4.423306 4.042990 2.920675 2.121143 1.075872 15 H 4.042143 5.000085 4.165524 3.378511 2.130258 16 H 2.920831 4.163772 4.022170 2.705185 2.127059 11 12 13 14 15 11 H 0.000000 12 H 1.801445 0.000000 13 C 3.378403 2.705718 0.000000 14 H 2.437184 3.056375 2.121245 0.000000 15 H 4.251497 3.756697 1.075967 2.437689 0.000000 16 H 3.756247 2.555780 1.074228 3.056276 1.801438 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 0.980575 1.203194 -0.257108 2 6 0 1.412640 -0.004341 0.277245 3 1 0 1.308725 2.121670 0.197297 4 1 0 0.826044 1.275182 -1.317739 5 6 0 0.972637 -1.209384 -0.256166 6 1 0 1.804611 -0.005134 1.279171 7 1 0 1.294415 -2.129562 0.199360 8 1 0 0.817981 -1.281403 -1.316745 9 6 0 -0.980825 -1.203192 0.256272 10 6 0 -1.412633 0.004672 -0.277473 11 1 0 -1.307797 -2.121379 -0.199552 12 1 0 -0.826978 -1.276161 1.316899 13 6 0 -0.972685 1.209177 0.257290 14 1 0 -1.803223 0.006339 -1.279938 15 1 0 -1.293822 2.130095 -0.197119 16 1 0 -0.818211 1.279604 1.318017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906782 4.0347649 2.4718707 ********************************************************************** 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 -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15038 Alpha occ. eigenvalues -- -11.15035 -1.10058 -1.03223 -0.95530 -0.87203 Alpha occ. eigenvalues -- -0.76463 -0.74766 -0.65469 -0.63081 -0.60685 Alpha occ. eigenvalues -- -0.57218 -0.52888 -0.50789 -0.50751 -0.50295 Alpha occ. eigenvalues -- -0.47906 -0.33731 -0.28100 Alpha virt. eigenvalues -- 0.14394 0.20698 0.28007 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34120 0.37753 0.38022 Alpha virt. eigenvalues -- 0.38453 0.38826 0.41866 0.53007 0.53984 Alpha virt. eigenvalues -- 0.57297 0.57352 0.87993 0.88839 0.89375 Alpha virt. eigenvalues -- 0.93600 0.97953 0.98265 1.06950 1.07130 Alpha virt. eigenvalues -- 1.07492 1.09168 1.12114 1.14722 1.20021 Alpha virt. eigenvalues -- 1.26129 1.28943 1.29568 1.31542 1.33172 Alpha virt. eigenvalues -- 1.34295 1.38370 1.40635 1.41953 1.43383 Alpha virt. eigenvalues -- 1.45952 1.48847 1.61259 1.62696 1.67697 Alpha virt. eigenvalues -- 1.77707 1.95891 2.00066 2.28245 2.30821 Alpha virt. eigenvalues -- 2.75406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373368 0.438385 0.387643 0.397053 -0.112775 -0.042435 2 C 0.438385 5.303656 -0.044484 -0.049725 0.438410 0.407688 3 H 0.387643 -0.044484 0.471755 -0.024095 0.003385 -0.002384 4 H 0.397053 -0.049725 -0.024095 0.474492 0.000551 0.002278 5 C -0.112775 0.438410 0.003385 0.000551 5.373609 -0.042416 6 H -0.042435 0.407688 -0.002384 0.002278 -0.042416 0.468881 7 H 0.003387 -0.044503 -0.000062 -0.000042 0.387651 -0.002385 8 H 0.000549 -0.049709 -0.000042 0.001854 0.397072 0.002276 9 C -0.018414 -0.055798 0.000186 0.000461 0.093254 0.000220 10 C -0.055865 -0.052663 0.001083 -0.006402 -0.055908 0.000010 11 H 0.000187 0.001084 0.000000 -0.000011 -0.010571 -0.000016 12 H 0.000461 -0.006381 -0.000011 -0.000005 -0.021071 0.000398 13 C 0.093336 -0.055884 -0.010513 -0.021057 -0.018446 0.000215 14 H 0.000215 0.000010 -0.000016 0.000402 0.000220 0.000004 15 H -0.010573 0.001083 -0.000291 -0.000565 0.000187 -0.000016 16 H -0.021014 -0.006391 -0.000560 0.000962 0.000462 0.000400 7 8 9 10 11 12 1 C 0.003387 0.000549 -0.018414 -0.055865 0.000187 0.000461 2 C -0.044503 -0.049709 -0.055798 -0.052663 0.001084 -0.006381 3 H -0.000062 -0.000042 0.000186 0.001083 0.000000 -0.000011 4 H -0.000042 0.001854 0.000461 -0.006402 -0.000011 -0.000005 5 C 0.387651 0.397072 0.093254 -0.055908 -0.010571 -0.021071 6 H -0.002385 0.002276 0.000220 0.000010 -0.000016 0.000398 7 H 0.471804 -0.024088 -0.010536 0.001086 -0.000291 -0.000568 8 H -0.024088 0.474461 -0.021105 -0.006403 -0.000570 0.000965 9 C -0.010536 -0.021105 5.373492 0.438425 0.387650 0.397044 10 C 0.001086 -0.006403 0.438425 5.303752 -0.044488 -0.049689 11 H -0.000291 -0.000570 0.387650 -0.044488 0.471753 -0.024072 12 H -0.000568 0.000965 0.397044 -0.049689 -0.024072 0.474385 13 C 0.000187 0.000462 -0.112862 0.438443 0.003388 0.000548 14 H -0.000017 0.000401 -0.042440 0.407682 -0.002382 0.002276 15 H 0.000000 -0.000011 0.003386 -0.044447 -0.000062 -0.000042 16 H -0.000011 -0.000005 0.000546 -0.049755 -0.000042 0.001858 13 14 15 16 1 C 0.093336 0.000215 -0.010573 -0.021014 2 C -0.055884 0.000010 0.001083 -0.006391 3 H -0.010513 -0.000016 -0.000291 -0.000560 4 H -0.021057 0.000402 -0.000565 0.000962 5 C -0.018446 0.000220 0.000187 0.000462 6 H 0.000215 0.000004 -0.000016 0.000400 7 H 0.000187 -0.000017 0.000000 -0.000011 8 H 0.000462 0.000401 -0.000011 -0.000005 9 C -0.112862 -0.042440 0.003386 0.000546 10 C 0.438443 0.407682 -0.044447 -0.049755 11 H 0.003388 -0.002382 -0.000062 -0.000042 12 H 0.000548 0.002276 -0.000042 0.001858 13 C 5.373367 -0.042421 0.387638 0.397048 14 H -0.042421 0.468930 -0.002379 0.002278 15 H 0.387638 -0.002379 0.471686 -0.024072 16 H 0.397048 0.002278 -0.024072 0.474459 Mulliken atomic charges: 1 1 C -0.433507 2 C -0.224779 3 H 0.218407 4 H 0.223849 5 C -0.433614 6 H 0.207282 7 H 0.218388 8 H 0.223893 9 C -0.433509 10 C -0.224860 11 H 0.218443 12 H 0.223904 13 C -0.433449 14 H 0.207235 15 H 0.218479 16 H 0.223838 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008749 2 C -0.017496 5 C 0.008667 9 C 0.008838 10 C -0.017625 13 C 0.008867 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8385 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0014 Y= 0.0006 Z= 0.0002 Tot= 0.0015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3768 YY= -35.6426 ZZ= -36.8797 XY= 0.0303 XZ= 2.0266 YZ= -0.0072 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4105 YY= 3.3238 ZZ= 2.0867 XY= 0.0303 XZ= 2.0266 YZ= -0.0072 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0218 YYY= 0.0062 ZZZ= -0.0007 XYY= 0.0025 XXY= 0.0073 XXZ= 0.0087 XZZ= -0.0028 YZZ= -0.0037 YYZ= -0.0032 XYZ= -0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5842 YYYY= -308.2521 ZZZZ= -86.4850 XXXY= 0.2071 XXXZ= 13.2266 YYYX= 0.0646 YYYZ= -0.0420 ZZZX= 2.6584 ZZZY= -0.0106 XXYY= -111.4487 XXZZ= -73.4644 YYZZ= -68.8318 XXYZ= -0.0154 YYXZ= 4.0278 ZZXY= 0.0082 N-N= 2.317686229904D+02 E-N=-1.001877686358D+03 KE= 2.312269831685D+02 1|1|UNPC-CHWS-LAP72|FTS|RHF|3-21G|C6H10|ECM10|29-Nov-2012|0||# opt=(ts ,modredundant) hf/3-21g geom=connectivity||chair TS opt 222||0,1|C,-0. 982397315,-1.206197573,-0.2352527572|C,-1.4060264212,0.0000386097,0.30 87046669|H,-1.2976103778,-2.1256529819,0.226274036|H,-0.8513338756,-1. 2777037534,-1.2990703244|C,-0.9816006958,1.2063940885,-0.2342766221|H, -1.7755670697,-0.0003535011,1.3191181296|H,-1.2958747253,2.1256027665, 0.2283897987|H,-0.8508375486,1.278894276,-1.2980329803|C,0.9828078501, 1.2059909016,0.2344906957|C,1.4061942172,-0.0005745149,-0.3088521944|H ,1.2968119946,2.1251536748,-0.2284272023|H,0.8524253586,1.2784796518,1 .2982906969|C,0.9818522543,-1.2063923066,0.2354786815|H,1.7743455858,- 0.0010610287,-1.3197745494|H,1.2955119615,-2.1263429442,-0.2260559328| H,0.8512698768,-1.2772999151,1.2993797675||Version=EM64W-G09RevC.01|St ate=1-A|HF=-231.6193218|RMSD=8.476e-009|RMSF=6.269e-005|Dipole=-0.0005 375,-0.0002417,0.0000715|Quadrupole=-4.0870084,2.4712178,1.6157906,0.0 032639,-1.3810307,0.0008613|PG=C01 [X(C6H10)]||@ THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 1 minutes 31.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 14:28:28 2012.