Entering Link 1 = C:\G09W\l1.exe PID= 2272. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 20-Mar-2012 ****************************************** %chk=Z:\3rdyearphysicallab\TS\ts_chair_d\ts_chair_d.chk ------------------------------------------------------- # opt=(ts,modredundant) freq 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.44009 -0.00054 0.30477 H -1.80258 -0.00159 1.31786 C -1.07023 -1.20797 -0.25493 C -1.07102 1.20802 -0.25298 H -0.89498 -1.27389 -1.31135 H -1.35762 -2.12953 0.21637 H -0.897 1.27616 -1.30944 H -1.3583 2.12847 0.22056 C 1.44111 -0.00019 -0.30422 H 1.80855 -0.00107 -1.31551 C 1.06994 -1.20776 0.2545 C 1.0701 1.20829 0.25258 H 0.89201 -1.2738 1.31047 H 1.35926 -2.12924 -0.21578 H 0.89314 1.27653 1.30854 H 1.35869 2.12884 -0.21999 The following ModRedundant input section has been read: B 3 11 D B 4 12 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3813 estimate D2E/DX2 ! ! R3 R(1,4) 1.3813 estimate D2E/DX2 ! ! R4 R(1,11) 2.7857 estimate D2E/DX2 ! ! R5 R(1,12) 2.7866 estimate D2E/DX2 ! ! R6 R(1,13) 2.841 estimate D2E/DX2 ! ! R7 R(1,15) 2.843 estimate D2E/DX2 ! ! R8 R(3,5) 1.0729 estimate D2E/DX2 ! ! R9 R(3,6) 1.0742 estimate D2E/DX2 ! ! R10 R(3,9) 2.7871 estimate D2E/DX2 ! ! R11 R(3,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R12 R(3,13) 2.511 estimate D2E/DX2 ! ! R13 R(3,14) 2.5986 estimate D2E/DX2 ! ! R14 R(4,7) 1.0729 estimate D2E/DX2 ! ! R15 R(4,8) 1.0742 estimate D2E/DX2 ! ! R16 R(4,9) 2.788 estimate D2E/DX2 ! ! R17 R(4,12) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R18 R(4,15) 2.5102 estimate D2E/DX2 ! ! R19 R(4,16) 2.5986 estimate D2E/DX2 ! ! R20 R(5,9) 2.845 estimate D2E/DX2 ! ! R21 R(5,11) 2.5134 estimate D2E/DX2 ! ! R22 R(6,11) 2.5969 estimate D2E/DX2 ! ! R23 R(7,9) 2.8472 estimate D2E/DX2 ! ! R24 R(7,12) 2.5128 estimate D2E/DX2 ! ! R25 R(8,12) 2.5971 estimate D2E/DX2 ! ! R26 R(9,10) 1.076 estimate D2E/DX2 ! ! R27 R(9,11) 1.3814 estimate D2E/DX2 ! ! R28 R(9,12) 1.3813 estimate D2E/DX2 ! ! R29 R(11,13) 1.0729 estimate D2E/DX2 ! ! R30 R(11,14) 1.0742 estimate D2E/DX2 ! ! R31 R(12,15) 1.0729 estimate D2E/DX2 ! ! R32 R(12,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.0908 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.1029 estimate D2E/DX2 ! ! A3 A(2,1,11) 108.67 estimate D2E/DX2 ! ! A4 A(2,1,12) 108.7555 estimate D2E/DX2 ! ! A5 A(2,1,13) 86.7211 estimate D2E/DX2 ! ! A6 A(2,1,15) 86.8179 estimate D2E/DX2 ! ! A7 A(3,1,4) 121.9834 estimate D2E/DX2 ! ! A8 A(3,1,12) 97.4935 estimate D2E/DX2 ! ! A9 A(3,1,15) 108.42 estimate D2E/DX2 ! ! A10 A(4,1,11) 97.5355 estimate D2E/DX2 ! ! A11 A(4,1,13) 108.4059 estimate D2E/DX2 ! ! A12 A(11,1,12) 51.3905 estimate D2E/DX2 ! ! A13 A(11,1,15) 57.4221 estimate D2E/DX2 ! ! A14 A(12,1,13) 57.4253 estimate D2E/DX2 ! ! A15 A(13,1,15) 53.3193 estimate D2E/DX2 ! ! A16 A(1,3,5) 119.7641 estimate D2E/DX2 ! ! A17 A(1,3,6) 120.032 estimate D2E/DX2 ! ! A18 A(1,3,9) 82.5091 estimate D2E/DX2 ! ! A19 A(1,3,14) 123.6512 estimate D2E/DX2 ! ! A20 A(5,3,6) 115.0236 estimate D2E/DX2 ! ! A21 A(5,3,13) 118.9859 estimate D2E/DX2 ! ! A22 A(5,3,14) 80.8128 estimate D2E/DX2 ! ! A23 A(6,3,9) 128.3578 estimate D2E/DX2 ! ! A24 A(6,3,13) 85.0122 estimate D2E/DX2 ! ! A25 A(6,3,14) 86.5243 estimate D2E/DX2 ! ! A26 A(9,3,13) 47.0198 estimate D2E/DX2 ! ! A27 A(9,3,14) 46.4868 estimate D2E/DX2 ! ! A28 A(13,3,14) 41.4715 estimate D2E/DX2 ! ! A29 A(1,4,7) 119.7711 estimate D2E/DX2 ! ! A30 A(1,4,8) 120.0167 estimate D2E/DX2 ! ! A31 A(1,4,9) 82.4727 estimate D2E/DX2 ! ! A32 A(1,4,16) 123.6938 estimate D2E/DX2 ! ! A33 A(7,4,8) 115.0255 estimate D2E/DX2 ! ! A34 A(7,4,15) 118.9412 estimate D2E/DX2 ! ! A35 A(7,4,16) 80.6962 estimate D2E/DX2 ! ! A36 A(8,4,9) 128.3434 estimate D2E/DX2 ! ! A37 A(8,4,15) 84.9312 estimate D2E/DX2 ! ! A38 A(8,4,16) 86.6074 estimate D2E/DX2 ! ! A39 A(9,4,15) 47.017 estimate D2E/DX2 ! ! A40 A(9,4,16) 46.4732 estimate D2E/DX2 ! ! A41 A(15,4,16) 41.4782 estimate D2E/DX2 ! ! A42 A(3,9,4) 51.3606 estimate D2E/DX2 ! ! A43 A(3,9,7) 57.3541 estimate D2E/DX2 ! ! A44 A(3,9,10) 108.9032 estimate D2E/DX2 ! ! A45 A(3,9,12) 97.4682 estimate D2E/DX2 ! ! A46 A(4,9,5) 57.3608 estimate D2E/DX2 ! ! A47 A(4,9,10) 108.9852 estimate D2E/DX2 ! ! A48 A(4,9,11) 97.4284 estimate D2E/DX2 ! ! A49 A(5,9,7) 53.2303 estimate D2E/DX2 ! ! A50 A(5,9,10) 86.9805 estimate D2E/DX2 ! ! A51 A(5,9,12) 108.2897 estimate D2E/DX2 ! ! A52 A(7,9,10) 87.0748 estimate D2E/DX2 ! ! A53 A(7,9,11) 108.3024 estimate D2E/DX2 ! ! A54 A(10,9,11) 118.1125 estimate D2E/DX2 ! ! A55 A(10,9,12) 118.118 estimate D2E/DX2 ! ! A56 A(11,9,12) 121.9772 estimate D2E/DX2 ! ! A57 A(1,11,5) 47.0179 estimate D2E/DX2 ! ! A58 A(1,11,6) 46.5136 estimate D2E/DX2 ! ! A59 A(1,11,9) 82.5633 estimate D2E/DX2 ! ! A60 A(1,11,14) 128.485 estimate D2E/DX2 ! ! A61 A(5,11,6) 41.4726 estimate D2E/DX2 ! ! A62 A(5,11,13) 118.8098 estimate D2E/DX2 ! ! A63 A(5,11,14) 85.1381 estimate D2E/DX2 ! ! A64 A(6,11,9) 123.7467 estimate D2E/DX2 ! ! A65 A(6,11,13) 80.6524 estimate D2E/DX2 ! ! A66 A(6,11,14) 86.6099 estimate D2E/DX2 ! ! A67 A(9,11,13) 119.7668 estimate D2E/DX2 ! ! A68 A(9,11,14) 120.0281 estimate D2E/DX2 ! ! A69 A(13,11,14) 115.008 estimate D2E/DX2 ! ! A70 A(1,12,7) 47.0128 estimate D2E/DX2 ! ! A71 A(1,12,8) 46.4991 estimate D2E/DX2 ! ! A72 A(1,12,9) 82.5291 estimate D2E/DX2 ! ! A73 A(1,12,16) 128.4605 estimate D2E/DX2 ! ! A74 A(7,12,8) 41.4764 estimate D2E/DX2 ! ! A75 A(7,12,15) 118.7509 estimate D2E/DX2 ! ! A76 A(7,12,16) 85.0494 estimate D2E/DX2 ! ! A77 A(8,12,9) 123.7898 estimate D2E/DX2 ! ! A78 A(8,12,15) 80.5245 estimate D2E/DX2 ! ! A79 A(8,12,16) 86.6838 estimate D2E/DX2 ! ! A80 A(9,12,15) 119.7808 estimate D2E/DX2 ! ! A81 A(9,12,16) 120.0141 estimate D2E/DX2 ! ! A82 A(15,12,16) 115.0103 estimate D2E/DX2 ! ! D1 D(2,1,3,5) 167.7242 estimate D2E/DX2 ! ! D2 D(2,1,3,6) 14.416 estimate D2E/DX2 ! ! D3 D(2,1,3,9) -115.8968 estimate D2E/DX2 ! ! D4 D(2,1,3,14) -93.0841 estimate D2E/DX2 ! ! D5 D(4,1,3,5) -27.9485 estimate D2E/DX2 ! ! D6 D(4,1,3,6) 178.7433 estimate D2E/DX2 ! ! D7 D(4,1,3,9) 48.4305 estimate D2E/DX2 ! ! D8 D(4,1,3,14) 71.2433 estimate D2E/DX2 ! ! D9 D(12,1,3,5) -76.3116 estimate D2E/DX2 ! ! D10 D(12,1,3,6) 130.3802 estimate D2E/DX2 ! ! D11 D(12,1,3,9) 0.0674 estimate D2E/DX2 ! ! D12 D(12,1,3,14) 22.8802 estimate D2E/DX2 ! ! D13 D(15,1,3,5) -95.8775 estimate D2E/DX2 ! ! D14 D(15,1,3,6) 110.8143 estimate D2E/DX2 ! ! D15 D(15,1,3,9) -19.4985 estimate D2E/DX2 ! ! D16 D(15,1,3,14) 3.3143 estimate D2E/DX2 ! ! D17 D(2,1,4,7) -167.6489 estimate D2E/DX2 ! ! D18 D(2,1,4,8) -14.3559 estimate D2E/DX2 ! ! D19 D(2,1,4,9) 115.9113 estimate D2E/DX2 ! ! D20 D(2,1,4,16) 93.2861 estimate D2E/DX2 ! ! D21 D(3,1,4,7) 28.0256 estimate D2E/DX2 ! ! D22 D(3,1,4,8) -178.6815 estimate D2E/DX2 ! ! D23 D(3,1,4,9) -48.4142 estimate D2E/DX2 ! ! D24 D(3,1,4,16) -71.0394 estimate D2E/DX2 ! ! D25 D(11,1,4,7) 76.4573 estimate D2E/DX2 ! ! D26 D(11,1,4,8) -130.2497 estimate D2E/DX2 ! ! D27 D(11,1,4,9) 0.0175 estimate D2E/DX2 ! ! D28 D(11,1,4,16) -22.6076 estimate D2E/DX2 ! ! D29 D(13,1,4,7) 96.0722 estimate D2E/DX2 ! ! D30 D(13,1,4,8) -110.6348 estimate D2E/DX2 ! ! D31 D(13,1,4,9) 19.6324 estimate D2E/DX2 ! ! D32 D(13,1,4,16) -2.9927 estimate D2E/DX2 ! ! D33 D(2,1,11,5) 141.3709 estimate D2E/DX2 ! ! D34 D(2,1,11,6) 83.2209 estimate D2E/DX2 ! ! D35 D(2,1,11,9) -123.1456 estimate D2E/DX2 ! ! D36 D(2,1,11,14) 114.106 estimate D2E/DX2 ! ! D37 D(4,1,11,5) -95.5189 estimate D2E/DX2 ! ! D38 D(4,1,11,6) -153.6689 estimate D2E/DX2 ! ! D39 D(4,1,11,9) -0.0354 estimate D2E/DX2 ! ! D40 D(4,1,11,14) -122.7838 estimate D2E/DX2 ! ! D41 D(12,1,11,5) -119.1611 estimate D2E/DX2 ! ! D42 D(12,1,11,6) -177.3112 estimate D2E/DX2 ! ! D43 D(12,1,11,9) -23.6776 estimate D2E/DX2 ! ! D44 D(12,1,11,14) -146.4261 estimate D2E/DX2 ! ! D45 D(15,1,11,5) -145.2145 estimate D2E/DX2 ! ! D46 D(15,1,11,6) 156.6355 estimate D2E/DX2 ! ! D47 D(15,1,11,9) -49.731 estimate D2E/DX2 ! ! D48 D(15,1,11,14) -172.4795 estimate D2E/DX2 ! ! D49 D(2,1,12,7) -141.3324 estimate D2E/DX2 ! ! D50 D(2,1,12,8) -83.1667 estimate D2E/DX2 ! ! D51 D(2,1,12,9) 122.9724 estimate D2E/DX2 ! ! D52 D(2,1,12,16) -114.3359 estimate D2E/DX2 ! ! D53 D(3,1,12,7) 95.5592 estimate D2E/DX2 ! ! D54 D(3,1,12,8) 153.7249 estimate D2E/DX2 ! ! D55 D(3,1,12,9) -0.136 estimate D2E/DX2 ! ! D56 D(3,1,12,16) 122.5557 estimate D2E/DX2 ! ! D57 D(11,1,12,7) 119.3752 estimate D2E/DX2 ! ! D58 D(11,1,12,8) 177.5409 estimate D2E/DX2 ! ! D59 D(11,1,12,9) 23.6799 estimate D2E/DX2 ! ! D60 D(11,1,12,16) 146.3716 estimate D2E/DX2 ! ! D61 D(13,1,12,7) 145.4435 estimate D2E/DX2 ! ! D62 D(13,1,12,8) -156.3908 estimate D2E/DX2 ! ! D63 D(13,1,12,9) 49.7482 estimate D2E/DX2 ! ! D64 D(13,1,12,16) 172.4399 estimate D2E/DX2 ! ! D65 D(1,3,9,4) -23.7345 estimate D2E/DX2 ! ! D66 D(1,3,9,7) -49.7845 estimate D2E/DX2 ! ! D67 D(1,3,9,10) -123.3185 estimate D2E/DX2 ! ! D68 D(1,3,9,12) -0.136 estimate D2E/DX2 ! ! D69 D(6,3,9,4) -146.3966 estimate D2E/DX2 ! ! D70 D(6,3,9,7) -172.4466 estimate D2E/DX2 ! ! D71 D(6,3,9,10) 114.0195 estimate D2E/DX2 ! ! D72 D(6,3,9,12) -122.7981 estimate D2E/DX2 ! ! D73 D(13,3,9,4) -119.1477 estimate D2E/DX2 ! ! D74 D(13,3,9,7) -145.1978 estimate D2E/DX2 ! ! D75 D(13,3,9,10) 141.2683 estimate D2E/DX2 ! ! D76 D(13,3,9,12) -95.5493 estimate D2E/DX2 ! ! D77 D(14,3,9,4) -177.3087 estimate D2E/DX2 ! ! D78 D(14,3,9,7) 156.6413 estimate D2E/DX2 ! ! D79 D(14,3,9,10) 83.1074 estimate D2E/DX2 ! ! D80 D(14,3,9,12) -153.7102 estimate D2E/DX2 ! ! D81 D(11,3,13,1) 115.7336 estimate D2E/DX2 ! ! D82 D(1,4,9,3) 23.7369 estimate D2E/DX2 ! ! D83 D(1,4,9,5) 49.8015 estimate D2E/DX2 ! ! D84 D(1,4,9,10) 123.1525 estimate D2E/DX2 ! ! D85 D(1,4,9,11) -0.0353 estimate D2E/DX2 ! ! D86 D(8,4,9,3) 146.3425 estimate D2E/DX2 ! ! D87 D(8,4,9,5) 172.4072 estimate D2E/DX2 ! ! D88 D(8,4,9,10) -114.2418 estimate D2E/DX2 ! ! D89 D(8,4,9,11) 122.5703 estimate D2E/DX2 ! ! D90 D(15,4,9,3) 119.3609 estimate D2E/DX2 ! ! D91 D(15,4,9,5) 145.4255 estimate D2E/DX2 ! ! D92 D(15,4,9,10) -141.2235 estimate D2E/DX2 ! ! D93 D(15,4,9,11) 95.5887 estimate D2E/DX2 ! ! D94 D(16,4,9,3) 177.5403 estimate D2E/DX2 ! ! D95 D(16,4,9,5) -156.3951 estimate D2E/DX2 ! ! D96 D(16,4,9,10) -83.0441 estimate D2E/DX2 ! ! D97 D(16,4,9,11) 153.768 estimate D2E/DX2 ! ! D98 D(12,4,15,1) -115.5415 estimate D2E/DX2 ! ! D99 D(3,5,9,11) 54.1551 estimate D2E/DX2 ! ! D100 D(4,7,9,12) -54.3249 estimate D2E/DX2 ! ! D101 D(4,9,11,1) 0.0175 estimate D2E/DX2 ! ! D102 D(4,9,11,6) 22.8175 estimate D2E/DX2 ! ! D103 D(4,9,11,13) -76.2199 estimate D2E/DX2 ! ! D104 D(4,9,11,14) 130.5167 estimate D2E/DX2 ! ! D105 D(7,9,11,1) -19.5417 estimate D2E/DX2 ! ! D106 D(7,9,11,6) 3.2583 estimate D2E/DX2 ! ! D107 D(7,9,11,13) -95.7791 estimate D2E/DX2 ! ! D108 D(7,9,11,14) 110.9575 estimate D2E/DX2 ! ! D109 D(10,9,11,1) -116.1894 estimate D2E/DX2 ! ! D110 D(10,9,11,6) -93.3894 estimate D2E/DX2 ! ! D111 D(10,9,11,13) 167.5732 estimate D2E/DX2 ! ! D112 D(10,9,11,14) 14.3098 estimate D2E/DX2 ! ! D113 D(12,9,11,1) 48.27 estimate D2E/DX2 ! ! D114 D(12,9,11,6) 71.0699 estimate D2E/DX2 ! ! D115 D(12,9,11,13) -27.9675 estimate D2E/DX2 ! ! D116 D(12,9,11,14) 178.7691 estimate D2E/DX2 ! ! D117 D(3,9,12,1) 0.0674 estimate D2E/DX2 ! ! D118 D(3,9,12,8) -22.5459 estimate D2E/DX2 ! ! D119 D(3,9,12,15) 76.3547 estimate D2E/DX2 ! ! D120 D(3,9,12,16) -130.3757 estimate D2E/DX2 ! ! D121 D(5,9,12,1) 19.6746 estimate D2E/DX2 ! ! D122 D(5,9,12,8) -2.9387 estimate D2E/DX2 ! ! D123 D(5,9,12,15) 95.9619 estimate D2E/DX2 ! ! D124 D(5,9,12,16) -110.7685 estimate D2E/DX2 ! ! D125 D(10,9,12,1) 116.2039 estimate D2E/DX2 ! ! D126 D(10,9,12,8) 93.5906 estimate D2E/DX2 ! ! D127 D(10,9,12,15) -167.5088 estimate D2E/DX2 ! ! D128 D(10,9,12,16) -14.2392 estimate D2E/DX2 ! ! D129 D(11,9,12,1) -48.2547 estimate D2E/DX2 ! ! D130 D(11,9,12,8) -70.8679 estimate D2E/DX2 ! ! D131 D(11,9,12,15) 28.0326 estimate D2E/DX2 ! ! D132 D(11,9,12,16) -178.6978 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 -1.440085 -0.000542 0.304767 2 1 0 -1.802577 -0.001591 1.317864 3 6 0 -1.070229 -1.207972 -0.254935 4 6 0 -1.071023 1.208017 -0.252982 5 1 0 -0.894983 -1.273891 -1.311345 6 1 0 -1.357618 -2.129528 0.216370 7 1 0 -0.897003 1.276164 -1.309437 8 1 0 -1.358303 2.128474 0.220557 9 6 0 1.441111 -0.000191 -0.304222 10 1 0 1.808547 -0.001070 -1.315514 11 6 0 1.069937 -1.207757 0.254505 12 6 0 1.070096 1.208294 0.252578 13 1 0 0.892006 -1.273800 1.310467 14 1 0 1.359264 -2.129235 -0.215784 15 1 0 0.893140 1.276534 1.308543 16 1 0 1.358688 2.128842 -0.219989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075996 0.000000 3 C 1.381285 2.113146 0.000000 4 C 1.381269 2.113263 2.415991 0.000000 5 H 2.128467 3.058630 1.072875 2.703885 0.000000 6 H 2.132416 2.437087 1.074237 3.382548 1.811094 7 H 2.128513 3.058665 2.704240 1.072858 2.550056 8 H 2.132249 2.436933 3.382448 1.074248 3.759983 9 C 2.944852 3.626662 2.787111 2.788048 2.844986 10 H 3.630279 4.469329 3.296785 3.298908 2.988171 11 C 2.785697 3.291946 2.199963 3.267601 2.513398 12 C 2.786578 3.294072 3.267553 2.199996 3.531095 13 H 2.840998 2.979824 2.511012 3.529486 3.172890 14 H 3.555090 4.108064 2.598595 4.128551 2.648301 15 H 2.842961 2.983384 3.531579 2.510177 4.070118 16 H 3.555668 4.110637 4.127371 2.598558 4.224770 6 7 8 9 10 6 H 0.000000 7 H 3.760185 0.000000 8 H 4.258004 1.811107 0.000000 9 C 3.554992 2.847159 3.555745 0.000000 10 H 4.111156 2.991883 4.113807 1.075975 0.000000 11 C 2.596948 3.533359 4.126492 1.381362 2.113433 12 C 4.127488 2.512762 2.597090 1.381345 2.113477 13 H 2.643884 4.070229 4.222235 2.128572 3.058704 14 H 2.751037 4.228896 5.069877 2.132452 2.437283 15 H 4.226110 3.171502 2.641687 2.128687 3.058744 16 H 5.069757 2.646147 2.752475 2.132292 2.437022 11 12 13 14 15 11 C 0.000000 12 C 2.416052 0.000000 13 H 1.072883 2.704004 0.000000 14 H 1.074246 3.382615 1.810951 0.000000 15 H 2.704432 1.072862 2.550335 3.760334 0.000000 16 H 3.382516 1.074250 3.760062 4.258080 1.810959 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 -1.440085 -0.000542 0.304767 2 1 0 -1.802577 -0.001591 1.317864 3 6 0 -1.070229 -1.207972 -0.254935 4 6 0 -1.071023 1.208017 -0.252982 5 1 0 -0.894983 -1.273891 -1.311345 6 1 0 -1.357618 -2.129528 0.216370 7 1 0 -0.897003 1.276164 -1.309437 8 1 0 -1.358303 2.128474 0.220557 9 6 0 1.441111 -0.000191 -0.304222 10 1 0 1.808547 -0.001070 -1.315514 11 6 0 1.069937 -1.207757 0.254505 12 6 0 1.070096 1.208294 0.252578 13 1 0 0.892006 -1.273800 1.310467 14 1 0 1.359264 -2.129235 -0.215784 15 1 0 0.893140 1.276534 1.308543 16 1 0 1.358688 2.128842 -0.219989 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5620760 3.6634812 2.3298134 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 227.7187980200 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.615184993 A.U. after 11 cycles Convg = 0.3701D-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 -- -11.17051 -11.16985 -11.16960 -11.16935 -11.15290 Alpha occ. eigenvalues -- -11.15287 -1.08955 -1.03945 -0.94007 -0.87944 Alpha occ. eigenvalues -- -0.75812 -0.74716 -0.65315 -0.63691 -0.60337 Alpha occ. eigenvalues -- -0.57886 -0.52961 -0.51245 -0.50430 -0.49620 Alpha occ. eigenvalues -- -0.47966 -0.30273 -0.30053 Alpha virt. eigenvalues -- 0.15804 0.16892 0.28177 0.28803 0.31314 Alpha virt. eigenvalues -- 0.31983 0.32729 0.32982 0.37696 0.38181 Alpha virt. eigenvalues -- 0.38744 0.38756 0.41745 0.53949 0.54002 Alpha virt. eigenvalues -- 0.58231 0.58635 0.87527 0.88098 0.88590 Alpha virt. eigenvalues -- 0.93201 0.98209 0.99655 1.06220 1.07155 Alpha virt. eigenvalues -- 1.07208 1.08348 1.11637 1.13270 1.18315 Alpha virt. eigenvalues -- 1.24287 1.30020 1.30346 1.31626 1.33883 Alpha virt. eigenvalues -- 1.34750 1.38113 1.40389 1.41092 1.43298 Alpha virt. eigenvalues -- 1.46196 1.51054 1.60802 1.64813 1.65616 Alpha virt. eigenvalues -- 1.75857 1.86368 1.97220 2.23386 2.26224 Alpha virt. eigenvalues -- 2.66229 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.273038 0.405899 0.441219 0.441292 -0.051663 -0.046130 2 H 0.405899 0.464251 -0.040927 -0.040899 0.002196 -0.002137 3 C 0.441219 -0.040927 5.304206 -0.106008 0.397098 0.389709 4 C 0.441292 -0.040899 -0.106008 5.304157 0.000590 0.003064 5 H -0.051663 0.002196 0.397098 0.000590 0.469550 -0.023583 6 H -0.046130 -0.002137 0.389709 0.003064 -0.023583 0.470901 7 H -0.051650 0.002194 0.000583 0.397116 0.001811 -0.000016 8 H -0.046167 -0.002141 0.003067 0.389724 -0.000016 -0.000058 9 C -0.038394 0.000026 -0.036214 -0.036129 -0.003729 0.000512 10 H 0.000023 0.000003 0.000126 0.000135 0.000262 -0.000007 11 C -0.036398 0.000128 0.096414 -0.016842 -0.011808 -0.006605 12 C -0.036321 0.000137 -0.016844 0.096279 0.000324 0.000124 13 H -0.003796 0.000270 -0.011942 0.000324 0.000525 -0.000247 14 H 0.000514 -0.000007 -0.006541 0.000123 -0.000242 -0.000046 15 H -0.003786 0.000267 0.000322 -0.011953 0.000002 -0.000005 16 H 0.000515 -0.000007 0.000123 -0.006530 -0.000005 0.000000 7 8 9 10 11 12 1 C -0.051650 -0.046167 -0.038394 0.000023 -0.036398 -0.036321 2 H 0.002194 -0.002141 0.000026 0.000003 0.000128 0.000137 3 C 0.000583 0.003067 -0.036214 0.000126 0.096414 -0.016844 4 C 0.397116 0.389724 -0.036129 0.000135 -0.016842 0.096279 5 H 0.001811 -0.000016 -0.003729 0.000262 -0.011808 0.000324 6 H -0.000016 -0.000058 0.000512 -0.000007 -0.006605 0.000124 7 H 0.469515 -0.023590 -0.003716 0.000258 0.000321 -0.011812 8 H -0.023590 0.470989 0.000513 -0.000007 0.000124 -0.006592 9 C -0.003716 0.000513 5.272729 0.405899 0.441190 0.441279 10 H 0.000258 -0.000007 0.405899 0.464041 -0.040862 -0.040846 11 C 0.000321 0.000124 0.441190 -0.040862 5.304173 -0.105952 12 C -0.011812 -0.006592 0.441279 -0.040846 -0.105952 5.304118 13 H 0.000002 -0.000005 -0.051677 0.002193 0.397151 0.000602 14 H -0.000005 0.000000 -0.046109 -0.002136 0.389708 0.003062 15 H 0.000525 -0.000250 -0.051652 0.002191 0.000597 0.397168 16 H -0.000246 -0.000047 -0.046145 -0.002140 0.003065 0.389725 13 14 15 16 1 C -0.003796 0.000514 -0.003786 0.000515 2 H 0.000270 -0.000007 0.000267 -0.000007 3 C -0.011942 -0.006541 0.000322 0.000123 4 C 0.000324 0.000123 -0.011953 -0.006530 5 H 0.000525 -0.000242 0.000002 -0.000005 6 H -0.000247 -0.000046 -0.000005 0.000000 7 H 0.000002 -0.000005 0.000525 -0.000246 8 H -0.000005 0.000000 -0.000250 -0.000047 9 C -0.051677 -0.046109 -0.051652 -0.046145 10 H 0.002193 -0.002136 0.002191 -0.002140 11 C 0.397151 0.389708 0.000597 0.003065 12 C 0.000602 0.003062 0.397168 0.389725 13 H 0.469703 -0.023610 0.001808 -0.000016 14 H -0.023610 0.470929 -0.000016 -0.000058 15 H 0.001808 -0.000016 0.469655 -0.023616 16 H -0.000016 -0.000058 -0.023616 0.471008 Mulliken atomic charges: 1 1 C -0.248196 2 H 0.210747 3 C -0.414390 4 C -0.414443 5 H 0.218689 6 H 0.214526 7 H 0.218709 8 H 0.214458 9 C -0.248383 10 H 0.210866 11 C -0.414404 12 C -0.414450 13 H 0.218717 14 H 0.214434 15 H 0.218744 16 H 0.214375 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037449 3 C 0.018824 4 C 0.018724 9 C -0.037516 11 C 0.018747 12 C 0.018670 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6843 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.0015 Z= 0.0003 Tot= 0.0016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9671 YY= -35.6238 ZZ= -36.6121 XY= -0.0015 XZ= -1.9155 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2327 YY= 3.1105 ZZ= 2.1222 XY= -0.0015 XZ= -1.9155 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0468 YYY= -0.0106 ZZZ= 0.0012 XYY= 0.0006 XXY= -0.0099 XXZ= -0.0383 XZZ= -0.0147 YZZ= 0.0060 YYZ= 0.0050 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8990 YYYY= -307.7865 ZZZZ= -87.0671 XXXY= -0.0107 XXXZ= -13.6388 YYYX= -0.0040 YYYZ= -0.0019 ZZZX= -2.6086 ZZZY= -0.0006 XXYY= -116.4221 XXZZ= -78.7576 YYZZ= -68.7553 XXYZ= -0.0016 YYXZ= -4.1433 ZZXY= -0.0006 N-N= 2.277187980200D+02 E-N=-9.937108458455D+02 KE= 2.311161558120D+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 -0.000051730 -0.000006527 -0.000020670 2 1 -0.000004230 0.000011117 0.000000117 3 6 0.011032031 0.000034143 0.002643964 4 6 0.010998865 -0.000038877 0.002591154 5 1 0.000005752 -0.000031778 -0.000017491 6 1 -0.000012078 -0.000016557 -0.000027597 7 1 0.000005204 0.000020503 -0.000027705 8 1 -0.000007557 0.000023616 -0.000050679 9 6 0.000044126 0.000006465 0.000087433 10 1 -0.000122059 0.000003678 -0.000042576 11 6 -0.010987515 0.000054559 -0.002619823 12 6 -0.010985092 -0.000051003 -0.002576502 13 1 0.000058072 -0.000019324 0.000009620 14 1 -0.000029652 -0.000019593 0.000000365 15 1 0.000075344 0.000001193 0.000024299 16 1 -0.000019479 0.000028384 0.000026092 ------------------------------------------------------------------- Cartesian Forces: Max 0.011032031 RMS 0.003263890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002329584 RMS 0.000462413 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006928 RMS(Int)= 0.00028421 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440021 -0.000503 0.304795 2 1 0 -1.802519 -0.001558 1.317891 3 6 0 -1.069956 -1.208010 -0.254911 4 6 0 -1.071022 1.208080 -0.252983 5 1 0 -0.894850 -1.273974 -1.311421 6 1 0 -1.357499 -2.129658 0.216438 7 1 0 -0.897013 1.276223 -1.309453 8 1 0 -1.358322 2.128533 0.220547 9 6 0 1.441045 -0.000153 -0.304250 10 1 0 1.808487 -0.001038 -1.315541 11 6 0 1.069664 -1.207802 0.254478 12 6 0 1.070094 1.208357 0.252581 13 1 0 0.891879 -1.273869 1.310543 14 1 0 1.359144 -2.129371 -0.215853 15 1 0 0.893150 1.276589 1.308561 16 1 0 1.358706 2.128902 -0.219977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075996 0.000000 3 C 1.381410 2.113263 0.000000 4 C 1.381286 2.113281 2.416091 0.000000 5 H 2.128637 3.058789 1.072953 2.704057 0.000000 6 H 2.132585 2.437222 1.074376 3.382738 1.811240 7 H 2.128540 3.058693 2.704327 1.072871 2.550199 8 H 2.132268 2.436958 3.382564 1.074247 3.760158 9 C 2.944738 3.626576 2.786840 2.787999 2.844894 10 H 3.630192 4.469265 3.296536 3.298874 2.988045 11 C 2.785431 3.291703 2.199420 3.267498 2.513112 12 C 2.786530 3.294038 3.267444 2.199994 3.531158 13 H 2.840906 2.979699 2.510732 3.529542 3.172869 14 H 3.555064 4.108050 2.598260 4.128640 2.648105 15 H 2.842920 2.983350 3.531495 2.510196 4.070212 16 H 3.555647 4.110626 4.127300 2.598573 4.224847 6 7 8 9 10 6 H 0.000000 7 H 3.760374 0.000000 8 H 4.258193 1.811116 0.000000 9 C 3.554962 2.847119 3.555724 0.000000 10 H 4.111137 2.991849 4.113796 1.075975 0.000000 11 C 2.596610 3.533281 4.126427 1.381491 2.113551 12 C 4.127573 2.512780 2.597105 1.381363 2.113496 13 H 2.643699 4.070317 4.222302 2.128730 3.058853 14 H 2.750823 4.228980 5.069992 2.132625 2.437421 15 H 4.226189 3.171542 2.641724 2.128713 3.058771 16 H 5.069868 2.646184 2.752508 2.132313 2.437049 11 12 13 14 15 11 C 0.000000 12 C 2.416160 0.000000 13 H 1.072961 2.704162 0.000000 14 H 1.074383 3.382811 1.811107 0.000000 15 H 2.704524 1.072874 2.550459 3.760526 0.000000 16 H 3.382639 1.074249 3.760222 4.258276 1.810969 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 -1.440021 -0.000525 0.304795 2 1 0 -1.802519 -0.001583 1.317891 3 6 0 -1.069947 -1.208030 -0.254910 4 6 0 -1.071030 1.208060 -0.252983 5 1 0 -0.894841 -1.273993 -1.311421 6 1 0 -1.357484 -2.129680 0.216438 7 1 0 -0.897021 1.276204 -1.309453 8 1 0 -1.358336 2.128511 0.220547 9 6 0 1.441046 -0.000156 -0.304250 10 1 0 1.808487 -0.001039 -1.315540 11 6 0 1.069672 -1.207808 0.254478 12 6 0 1.070086 1.208352 0.252581 13 1 0 0.891888 -1.273876 1.310543 14 1 0 1.359159 -2.129375 -0.215853 15 1 0 0.893141 1.276583 1.308561 16 1 0 1.358692 2.128899 -0.219977 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616936 3.6639900 2.3299384 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 227.7179711499 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.615196613 A.U. after 8 cycles Convg = 0.4286D-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 -0.000032835 0.000026723 -0.000074066 2 1 -0.000002498 0.000007325 -0.000001830 3 6 0.011051523 -0.000015571 0.002667034 4 6 0.010917815 -0.000112387 0.002599090 5 1 -0.000013972 -0.000024268 0.000037727 6 1 0.000012994 0.000070374 -0.000074125 7 1 0.000013547 0.000019305 -0.000015108 8 1 -0.000004164 0.000023768 -0.000046608 9 6 0.000024820 0.000037590 0.000140134 10 1 -0.000123798 0.000000229 -0.000040855 11 6 -0.011006788 0.000014105 -0.002641758 12 6 -0.010903878 -0.000127312 -0.002584348 13 1 0.000077500 -0.000014771 -0.000045656 14 1 -0.000054595 0.000065947 0.000046787 15 1 0.000066990 0.000000329 0.000011670 16 1 -0.000022661 0.000028614 0.000021910 ------------------------------------------------------------------- Cartesian Forces: Max 0.011051523 RMS 0.003256470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002318129 RMS 0.000459206 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006933 RMS(Int)= 0.00028420 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440021 -0.000581 0.304795 2 1 0 -1.802519 -0.001624 1.317890 3 6 0 -1.070227 -1.208035 -0.254936 4 6 0 -1.070750 1.208055 -0.252958 5 1 0 -0.894993 -1.273949 -1.311362 6 1 0 -1.357636 -2.129587 0.216360 7 1 0 -0.896869 1.276248 -1.309513 8 1 0 -1.358184 2.128604 0.220624 9 6 0 1.441045 -0.000229 -0.304250 10 1 0 1.808487 -0.001102 -1.315540 11 6 0 1.069935 -1.207820 0.254508 12 6 0 1.069823 1.208340 0.252551 13 1 0 0.892016 -1.273856 1.310486 14 1 0 1.359282 -2.129296 -0.215772 15 1 0 0.893013 1.276603 1.308618 16 1 0 1.358568 2.128978 -0.220058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075996 0.000000 3 C 1.381301 2.113164 0.000000 4 C 1.381394 2.113380 2.416091 0.000000 5 H 2.128494 3.058657 1.072887 2.703971 0.000000 6 H 2.132435 2.437112 1.074236 3.382665 1.811102 7 H 2.128684 3.058824 2.704412 1.072936 2.550199 8 H 2.132419 2.437068 3.382638 1.074387 3.760172 9 C 2.944738 3.626576 2.787063 2.787777 2.844945 10 H 3.630192 4.469264 3.296751 3.298659 2.988137 11 C 2.785648 3.291912 2.199961 3.267493 2.513417 12 C 2.786312 3.293829 3.267449 2.199453 3.531017 13 H 2.840957 2.979790 2.511031 3.529403 3.172930 14 H 3.555069 4.108052 2.598609 4.128480 2.648338 15 H 2.842869 2.983260 3.531634 2.509897 4.070206 16 H 3.555642 4.110623 4.127459 2.598224 4.224855 6 7 8 9 10 6 H 0.000000 7 H 3.760360 0.000000 8 H 4.258194 1.811254 0.000000 9 C 3.554971 2.847067 3.555715 0.000000 10 H 4.111144 2.991758 4.113789 1.075975 0.000000 11 C 2.596962 3.533422 4.126577 1.381380 2.113452 12 C 4.127423 2.512475 2.596753 1.381474 2.113595 13 H 2.643921 4.070323 4.222314 2.128598 3.058731 14 H 2.751069 4.228973 5.069988 2.132473 2.437310 15 H 4.226178 3.171480 2.641501 2.128845 3.058894 16 H 5.069872 2.645951 2.752261 2.132466 2.437161 11 12 13 14 15 11 C 0.000000 12 C 2.416160 0.000000 13 H 1.072896 2.704096 0.000000 14 H 1.074245 3.382739 1.810960 0.000000 15 H 2.704590 1.072940 2.550459 3.760494 0.000000 16 H 3.382712 1.074387 3.760255 4.258276 1.811115 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 -1.440021 -0.000558 0.304795 2 1 0 -1.802519 -0.001600 1.317891 3 6 0 -1.070235 -1.208015 -0.254936 4 6 0 -1.070742 1.208075 -0.252958 5 1 0 -0.895001 -1.273931 -1.311362 6 1 0 -1.357650 -2.129566 0.216361 7 1 0 -0.896861 1.276267 -1.309512 8 1 0 -1.358171 2.128626 0.220624 9 6 0 1.441046 -0.000225 -0.304250 10 1 0 1.808487 -0.001101 -1.315540 11 6 0 1.069928 -1.207814 0.254508 12 6 0 1.069831 1.208346 0.252551 13 1 0 0.892008 -1.273849 1.310486 14 1 0 1.359269 -2.129291 -0.215772 15 1 0 0.893021 1.276610 1.308619 16 1 0 1.358582 2.128983 -0.220058 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616928 3.6639902 2.3299384 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 227.7179639299 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.615196579 A.U. after 7 cycles Convg = 0.9886D-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 -0.000032765 -0.000039398 -0.000074236 2 1 -0.000002535 0.000014948 -0.000001843 3 6 0.010950921 0.000107580 0.002651936 4 6 0.011018308 0.000010701 0.002614478 5 1 0.000014063 -0.000030627 -0.000004935 6 1 -0.000008656 -0.000016693 -0.000023526 7 1 -0.000014531 0.000012833 0.000027436 8 1 0.000017559 -0.000063338 -0.000097439 9 6 0.000024752 -0.000024298 0.000140309 10 1 -0.000123763 0.000007172 -0.000040841 11 6 -0.010906268 0.000130845 -0.002627706 12 6 -0.011004371 -0.000010739 -0.002598707 13 1 0.000049745 -0.000018510 -0.000002973 14 1 -0.000032862 -0.000019805 -0.000003815 15 1 0.000094798 -0.000003505 -0.000030875 16 1 -0.000044394 -0.000057168 0.000072737 ------------------------------------------------------------------- Cartesian Forces: Max 0.011018308 RMS 0.003256442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002311395 RMS 0.000459207 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 --- -0.02328 0.00452 0.01791 0.01863 0.02071 Eigenvalues --- 0.02534 0.03353 0.03812 0.03854 0.03920 Eigenvalues --- 0.04143 0.04218 0.04425 0.04913 0.04926 Eigenvalues --- 0.05009 0.05096 0.05632 0.05877 0.06218 Eigenvalues --- 0.06548 0.06583 0.06711 0.09482 0.09881 Eigenvalues --- 0.10295 0.10373 0.12328 0.25392 0.25537 Eigenvalues --- 0.25735 0.26712 0.27797 0.28260 0.28828 Eigenvalues --- 0.28833 0.32187 0.32756 0.33115 0.33523 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R17 R11 R25 R22 R19 1 -0.31182 0.31168 -0.23762 0.23737 -0.23701 R13 R24 R21 R12 R18 1 0.23678 -0.16370 0.16369 0.16045 -0.16045 RFO step: Lambda0=3.208733302D-09 Lambda=-5.00258896D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.00853987 RMS(Int)= 0.00010939 Iteration 2 RMS(Cart)= 0.00007577 RMS(Int)= 0.00007502 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 0.00000 0.00000 -0.00129 -0.00129 2.03204 R2 2.61025 0.00060 0.00000 0.00284 0.00272 2.61297 R3 2.61022 0.00061 0.00000 0.00294 0.00281 2.61303 R4 5.26420 -0.00135 0.00000 -0.07026 -0.07021 5.19400 R5 5.26587 -0.00134 0.00000 -0.07032 -0.07027 5.19560 R6 5.36871 -0.00054 0.00000 -0.03412 -0.03411 5.33459 R7 5.37242 -0.00054 0.00000 -0.03408 -0.03407 5.33834 R8 2.02744 0.00040 0.00000 0.00084 0.00085 2.02829 R9 2.03001 0.00060 0.00000 0.00070 0.00065 2.03066 R10 5.26688 -0.00138 0.00000 -0.07084 -0.07079 5.19609 R11 4.15733 -0.00233 0.00000 -0.10193 -0.10193 4.05540 R12 4.74512 -0.00110 0.00000 -0.05842 -0.05842 4.68671 R13 4.91063 -0.00138 0.00000 -0.07383 -0.07379 4.83684 R14 2.02741 0.00040 0.00000 0.00084 0.00085 2.02825 R15 2.03003 0.00059 0.00000 0.00070 0.00065 2.03069 R16 5.26865 -0.00138 0.00000 -0.07091 -0.07087 5.19778 R17 4.15739 -0.00232 0.00000 -0.10200 -0.10200 4.05539 R18 4.74355 -0.00108 0.00000 -0.05825 -0.05825 4.68529 R19 4.91056 -0.00137 0.00000 -0.07384 -0.07381 4.83675 R20 5.37624 -0.00057 0.00000 -0.03536 -0.03536 5.34088 R21 4.74963 -0.00114 0.00000 -0.05979 -0.05981 4.68983 R22 4.90752 -0.00137 0.00000 -0.07375 -0.07372 4.83380 R23 5.38035 -0.00057 0.00000 -0.03537 -0.03537 5.34498 R24 4.74843 -0.00113 0.00000 -0.05969 -0.05970 4.68873 R25 4.90779 -0.00137 0.00000 -0.07383 -0.07380 4.83399 R26 2.03330 0.00000 0.00000 -0.00119 -0.00119 2.03211 R27 2.61040 0.00061 0.00000 0.00285 0.00273 2.61313 R28 2.61036 0.00062 0.00000 0.00295 0.00283 2.61319 R29 2.02746 0.00038 0.00000 0.00086 0.00088 2.02834 R30 2.03003 0.00059 0.00000 0.00065 0.00060 2.03063 R31 2.02741 0.00038 0.00000 0.00087 0.00089 2.02830 R32 2.03004 0.00059 0.00000 0.00066 0.00061 2.03065 A1 2.06107 0.00003 0.00000 0.00000 -0.00002 2.06105 A2 2.06128 0.00003 0.00000 -0.00001 -0.00003 2.06125 A3 1.89665 0.00006 0.00000 0.00130 0.00130 1.89794 A4 1.89814 0.00006 0.00000 0.00124 0.00123 1.89937 A5 1.51357 -0.00007 0.00000 -0.00227 -0.00225 1.51132 A6 1.51526 -0.00007 0.00000 -0.00233 -0.00231 1.51295 A7 2.12901 -0.00015 0.00000 -0.00485 -0.00501 2.12401 A8 1.70158 -0.00001 0.00000 -0.00322 -0.00319 1.69839 A9 1.89229 0.00000 0.00000 -0.00376 -0.00381 1.88848 A10 1.70232 -0.00001 0.00000 -0.00328 -0.00325 1.69907 A11 1.89204 0.00001 0.00000 -0.00376 -0.00381 1.88823 A12 0.89693 0.00044 0.00000 0.01262 0.01271 0.90965 A13 1.00220 0.00042 0.00000 0.01187 0.01190 1.01411 A14 1.00226 0.00042 0.00000 0.01188 0.01191 1.01417 A15 0.93060 0.00032 0.00000 0.00917 0.00914 0.93974 A16 2.09028 -0.00001 0.00000 -0.00144 -0.00170 2.08858 A17 2.09495 -0.00020 0.00000 -0.00795 -0.00809 2.08686 A18 1.44006 0.00001 0.00000 0.00323 0.00320 1.44326 A19 2.15812 0.00039 0.00000 0.01430 0.01436 2.17248 A20 2.00754 -0.00017 0.00000 -0.00724 -0.00761 1.99994 A21 2.07669 0.00061 0.00000 0.02292 0.02292 2.09961 A22 1.41045 0.00023 0.00000 0.01124 0.01119 1.42164 A23 2.24027 0.00052 0.00000 0.01844 0.01852 2.25878 A24 1.48374 0.00010 0.00000 0.00513 0.00512 1.48886 A25 1.51013 0.00015 0.00000 0.00912 0.00910 1.51924 A26 0.82065 0.00039 0.00000 0.01171 0.01177 0.83242 A27 0.81135 0.00041 0.00000 0.01088 0.01096 0.82231 A28 0.72381 0.00035 0.00000 0.00923 0.00926 0.73307 A29 2.09040 -0.00001 0.00000 -0.00144 -0.00170 2.08870 A30 2.09469 -0.00019 0.00000 -0.00798 -0.00812 2.08657 A31 1.43942 0.00001 0.00000 0.00324 0.00322 1.44264 A32 2.15886 0.00038 0.00000 0.01428 0.01434 2.17321 A33 2.00757 -0.00017 0.00000 -0.00727 -0.00762 1.99995 A34 2.07592 0.00061 0.00000 0.02299 0.02298 2.09890 A35 1.40841 0.00024 0.00000 0.01135 0.01130 1.41972 A36 2.24002 0.00052 0.00000 0.01845 0.01853 2.25854 A37 1.48233 0.00011 0.00000 0.00516 0.00516 1.48749 A38 1.51158 0.00014 0.00000 0.00910 0.00908 1.52066 A39 0.82060 0.00039 0.00000 0.01172 0.01178 0.83238 A40 0.81111 0.00041 0.00000 0.01089 0.01098 0.82209 A41 0.72393 0.00035 0.00000 0.00923 0.00925 0.73318 A42 0.89641 0.00043 0.00000 0.01271 0.01280 0.90921 A43 1.00102 0.00044 0.00000 0.01237 0.01240 1.01342 A44 1.90072 0.00003 0.00000 0.00100 0.00099 1.90171 A45 1.70114 0.00001 0.00000 -0.00303 -0.00300 1.69814 A46 1.00113 0.00044 0.00000 0.01236 0.01240 1.01354 A47 1.90215 0.00003 0.00000 0.00094 0.00094 1.90309 A48 1.70045 0.00001 0.00000 -0.00298 -0.00295 1.69749 A49 0.92904 0.00037 0.00000 0.01009 0.01009 0.93913 A50 1.51810 -0.00010 0.00000 -0.00263 -0.00260 1.51549 A51 1.89001 0.00004 0.00000 -0.00309 -0.00312 1.88689 A52 1.51974 -0.00010 0.00000 -0.00268 -0.00265 1.51709 A53 1.89023 0.00004 0.00000 -0.00308 -0.00312 1.88711 A54 2.06145 0.00002 0.00000 0.00004 0.00002 2.06147 A55 2.06155 0.00002 0.00000 0.00005 0.00002 2.06157 A56 2.12890 -0.00013 0.00000 -0.00485 -0.00499 2.12391 A57 0.82062 0.00041 0.00000 0.01193 0.01200 0.83262 A58 0.81182 0.00040 0.00000 0.01086 0.01094 0.82276 A59 1.44100 -0.00001 0.00000 0.00302 0.00299 1.44399 A60 2.24249 0.00051 0.00000 0.01835 0.01843 2.26092 A61 0.72383 0.00034 0.00000 0.00914 0.00916 0.73300 A62 2.07362 0.00065 0.00000 0.02378 0.02380 2.09742 A63 1.48594 0.00008 0.00000 0.00473 0.00472 1.49066 A64 2.15979 0.00037 0.00000 0.01405 0.01411 2.17390 A65 1.40765 0.00028 0.00000 0.01222 0.01220 1.41985 A66 1.51163 0.00015 0.00000 0.00910 0.00908 1.52071 A67 2.09033 -0.00008 0.00000 -0.00229 -0.00258 2.08774 A68 2.09489 -0.00018 0.00000 -0.00804 -0.00818 2.08671 A69 2.00727 -0.00011 0.00000 -0.00650 -0.00687 2.00040 A70 0.82053 0.00041 0.00000 0.01195 0.01202 0.83255 A71 0.81156 0.00040 0.00000 0.01088 0.01096 0.82252 A72 1.44040 -0.00001 0.00000 0.00302 0.00300 1.44340 A73 2.24206 0.00051 0.00000 0.01839 0.01847 2.26053 A74 0.72390 0.00034 0.00000 0.00914 0.00916 0.73306 A75 2.07260 0.00065 0.00000 0.02388 0.02390 2.09649 A76 1.48439 0.00008 0.00000 0.00479 0.00477 1.48917 A77 2.16054 0.00036 0.00000 0.01402 0.01408 2.17462 A78 1.40542 0.00029 0.00000 0.01237 0.01234 1.41776 A79 1.51292 0.00014 0.00000 0.00910 0.00908 1.52200 A80 2.09057 -0.00009 0.00000 -0.00231 -0.00261 2.08796 A81 2.09464 -0.00018 0.00000 -0.00807 -0.00820 2.08644 A82 2.00731 -0.00011 0.00000 -0.00651 -0.00687 2.00044 D1 2.92734 -0.00046 0.00000 -0.02001 -0.01999 2.90735 D2 0.25161 0.00049 0.00000 0.02217 0.02213 0.27373 D3 -2.02278 -0.00008 0.00000 0.00052 0.00052 -2.02226 D4 -1.62462 0.00013 0.00000 0.00425 0.00428 -1.62034 D5 -0.48779 -0.00083 0.00000 -0.04045 -0.04041 -0.52820 D6 3.11966 0.00011 0.00000 0.00174 0.00171 3.12137 D7 0.84527 -0.00045 0.00000 -0.01991 -0.01990 0.82537 D8 1.24343 -0.00024 0.00000 -0.01618 -0.01613 1.22730 D9 -1.33189 -0.00038 0.00000 -0.02064 -0.02062 -1.35251 D10 2.27556 0.00056 0.00000 0.02154 0.02150 2.29707 D11 0.00118 0.00000 0.00000 -0.00011 -0.00011 0.00107 D12 0.39933 0.00021 0.00000 0.00362 0.00366 0.40299 D13 -1.67338 -0.00053 0.00000 -0.02497 -0.02495 -1.69833 D14 1.93407 0.00041 0.00000 0.01722 0.01717 1.95124 D15 -0.34031 -0.00015 0.00000 -0.00443 -0.00444 -0.34475 D16 0.05784 0.00005 0.00000 -0.00070 -0.00068 0.05717 D17 -2.92603 0.00046 0.00000 0.02005 0.02003 -2.90600 D18 -0.25056 -0.00048 0.00000 -0.02220 -0.02216 -0.27272 D19 2.02303 0.00008 0.00000 -0.00054 -0.00054 2.02250 D20 1.62815 -0.00013 0.00000 -0.00434 -0.00437 1.62378 D21 0.48914 0.00083 0.00000 0.04048 0.04045 0.52958 D22 -3.11858 -0.00011 0.00000 -0.00177 -0.00174 -3.12032 D23 -0.84499 0.00045 0.00000 0.01989 0.01988 -0.82511 D24 -1.23987 0.00024 0.00000 0.01609 0.01605 -1.22383 D25 1.33443 0.00037 0.00000 0.02065 0.02062 1.35505 D26 -2.27329 -0.00056 0.00000 -0.02161 -0.02157 -2.29485 D27 0.00031 0.00000 0.00000 0.00005 0.00005 0.00036 D28 -0.39458 -0.00021 0.00000 -0.00375 -0.00378 -0.39836 D29 1.67678 0.00053 0.00000 0.02494 0.02492 1.70170 D30 -1.93094 -0.00041 0.00000 -0.01731 -0.01727 -1.94821 D31 0.34265 0.00015 0.00000 0.00435 0.00435 0.34700 D32 -0.05223 -0.00006 0.00000 0.00055 0.00052 -0.05171 D33 2.46739 -0.00005 0.00000 -0.00282 -0.00284 2.46455 D34 1.45248 -0.00013 0.00000 -0.00431 -0.00433 1.44815 D35 -2.14930 -0.00005 0.00000 0.00103 0.00105 -2.14825 D36 1.99153 0.00002 0.00000 0.00257 0.00260 1.99413 D37 -1.66712 0.00000 0.00000 -0.00395 -0.00398 -1.67109 D38 -2.68203 -0.00007 0.00000 -0.00544 -0.00547 -2.68750 D39 -0.00062 0.00001 0.00000 -0.00009 -0.00009 -0.00071 D40 -2.14298 0.00007 0.00000 0.00144 0.00146 -2.14152 D41 -2.07975 0.00007 0.00000 0.00044 0.00047 -2.07929 D42 -3.09466 -0.00001 0.00000 -0.00105 -0.00103 -3.09569 D43 -0.41325 0.00007 0.00000 0.00430 0.00435 -0.40890 D44 -2.55562 0.00014 0.00000 0.00584 0.00591 -2.54971 D45 -2.53447 0.00003 0.00000 -0.00042 -0.00039 -2.53486 D46 2.73380 -0.00005 0.00000 -0.00191 -0.00188 2.73192 D47 -0.86797 0.00004 0.00000 0.00344 0.00349 -0.86448 D48 -3.01033 0.00010 0.00000 0.00498 0.00505 -3.00529 D49 -2.46672 0.00005 0.00000 0.00286 0.00287 -2.46384 D50 -1.45153 0.00013 0.00000 0.00432 0.00434 -1.44720 D51 2.14627 0.00005 0.00000 -0.00087 -0.00088 2.14539 D52 -1.99554 -0.00001 0.00000 -0.00245 -0.00249 -1.99802 D53 1.66782 0.00000 0.00000 0.00397 0.00400 1.67182 D54 2.68301 0.00007 0.00000 0.00544 0.00546 2.68847 D55 -0.00237 0.00000 0.00000 0.00025 0.00025 -0.00213 D56 2.13900 -0.00006 0.00000 -0.00134 -0.00136 2.13764 D57 2.08349 -0.00008 0.00000 -0.00059 -0.00062 2.08287 D58 3.09867 0.00000 0.00000 0.00087 0.00085 3.09952 D59 0.41329 -0.00008 0.00000 -0.00432 -0.00437 0.40893 D60 2.55467 -0.00014 0.00000 -0.00590 -0.00597 2.54869 D61 2.53847 -0.00004 0.00000 0.00027 0.00025 2.53872 D62 -2.72954 0.00004 0.00000 0.00174 0.00172 -2.72782 D63 0.86827 -0.00004 0.00000 -0.00345 -0.00350 0.86477 D64 3.00964 -0.00010 0.00000 -0.00504 -0.00511 3.00454 D65 -0.41425 0.00007 0.00000 0.00449 0.00454 -0.40971 D66 -0.86890 0.00004 0.00000 0.00381 0.00386 -0.86504 D67 -2.15231 -0.00004 0.00000 0.00132 0.00133 -2.15098 D68 -0.00237 0.00000 0.00000 0.00025 0.00025 -0.00213 D69 -2.55510 0.00014 0.00000 0.00577 0.00583 -2.54927 D70 -3.00976 0.00011 0.00000 0.00509 0.00516 -3.00460 D71 1.99002 0.00003 0.00000 0.00259 0.00263 1.99264 D72 -2.14323 0.00007 0.00000 0.00152 0.00154 -2.14169 D73 -2.07952 0.00008 0.00000 0.00077 0.00079 -2.07873 D74 -2.53418 0.00005 0.00000 0.00009 0.00011 -2.53407 D75 2.46560 -0.00003 0.00000 -0.00241 -0.00242 2.46318 D76 -1.66765 0.00001 0.00000 -0.00347 -0.00350 -1.67115 D77 -3.09462 -0.00001 0.00000 -0.00097 -0.00095 -3.09557 D78 2.73391 -0.00005 0.00000 -0.00165 -0.00162 2.73228 D79 1.45050 -0.00012 0.00000 -0.00414 -0.00415 1.44634 D80 -2.68275 -0.00008 0.00000 -0.00521 -0.00524 -2.68799 D81 2.01993 0.00006 0.00000 -0.00034 -0.00028 2.01966 D82 0.41429 -0.00007 0.00000 -0.00451 -0.00455 0.40973 D83 0.86920 -0.00004 0.00000 -0.00382 -0.00387 0.86534 D84 2.14942 0.00005 0.00000 -0.00117 -0.00118 2.14823 D85 -0.00062 0.00001 0.00000 -0.00009 -0.00009 -0.00071 D86 2.55416 -0.00014 0.00000 -0.00584 -0.00591 2.54825 D87 3.00907 -0.00011 0.00000 -0.00515 -0.00522 3.00386 D88 -1.99390 -0.00003 0.00000 -0.00250 -0.00254 -1.99643 D89 2.13926 -0.00006 0.00000 -0.00143 -0.00145 2.13781 D90 2.08324 -0.00009 0.00000 -0.00092 -0.00095 2.08230 D91 2.53815 -0.00006 0.00000 -0.00023 -0.00026 2.53790 D92 -2.46481 0.00002 0.00000 0.00241 0.00242 -2.46239 D93 1.66834 -0.00001 0.00000 0.00349 0.00351 1.67185 D94 3.09866 0.00000 0.00000 0.00079 0.00076 3.09943 D95 -2.72961 0.00004 0.00000 0.00148 0.00145 -2.72816 D96 -1.44939 0.00012 0.00000 0.00412 0.00413 -1.44526 D97 2.68376 0.00008 0.00000 0.00520 0.00522 2.68898 D98 -2.01658 -0.00007 0.00000 0.00019 0.00013 -2.01645 D99 0.94519 -0.00032 0.00000 -0.01093 -0.01111 0.93408 D100 -0.94815 0.00032 0.00000 0.01109 0.01127 -0.93688 D101 0.00031 0.00000 0.00000 0.00005 0.00005 0.00036 D102 0.39824 0.00019 0.00000 0.00379 0.00382 0.40206 D103 -1.33029 -0.00039 0.00000 -0.02100 -0.02096 -1.35125 D104 2.27795 0.00054 0.00000 0.02142 0.02139 2.29933 D105 -0.34107 -0.00015 0.00000 -0.00411 -0.00411 -0.34518 D106 0.05687 0.00004 0.00000 -0.00037 -0.00034 0.05652 D107 -1.67166 -0.00054 0.00000 -0.02516 -0.02513 -1.69679 D108 1.93657 0.00040 0.00000 0.01727 0.01722 1.95380 D109 -2.02789 -0.00006 0.00000 0.00087 0.00086 -2.02703 D110 -1.62995 0.00014 0.00000 0.00461 0.00463 -1.62532 D111 2.92470 -0.00044 0.00000 -0.02019 -0.02015 2.90455 D112 0.24975 0.00049 0.00000 0.02224 0.02220 0.27195 D113 0.84247 -0.00044 0.00000 -0.01933 -0.01932 0.82315 D114 1.24040 -0.00024 0.00000 -0.01559 -0.01555 1.22485 D115 -0.48812 -0.00082 0.00000 -0.04038 -0.04033 -0.52846 D116 3.12011 0.00011 0.00000 0.00205 0.00201 3.12212 D117 0.00118 0.00000 0.00000 -0.00011 -0.00011 0.00107 D118 -0.39350 -0.00020 0.00000 -0.00391 -0.00394 -0.39744 D119 1.33264 0.00039 0.00000 0.02103 0.02099 1.35363 D120 -2.27549 -0.00055 0.00000 -0.02152 -0.02148 -2.29697 D121 0.34339 0.00015 0.00000 0.00403 0.00403 0.34742 D122 -0.05129 -0.00005 0.00000 0.00022 0.00020 -0.05109 D123 1.67485 0.00054 0.00000 0.02516 0.02513 1.69998 D124 -1.93328 -0.00040 0.00000 -0.01739 -0.01734 -1.95062 D125 2.02814 0.00006 0.00000 -0.00088 -0.00088 2.02726 D126 1.63346 -0.00014 0.00000 -0.00469 -0.00471 1.62875 D127 -2.92358 0.00044 0.00000 0.02025 0.02022 -2.90336 D128 -0.24852 -0.00049 0.00000 -0.02230 -0.02225 -0.27077 D129 -0.84220 0.00044 0.00000 0.01931 0.01930 -0.82290 D130 -1.23688 0.00024 0.00000 0.01551 0.01547 -1.22141 D131 0.48926 0.00082 0.00000 0.04044 0.04040 0.52966 D132 -3.11886 -0.00011 0.00000 -0.00210 -0.00207 -3.12093 Item Value Threshold Converged? Maximum Force 0.002330 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.050903 0.001800 NO RMS Displacement 0.008536 0.001200 NO Predicted change in Energy=-2.045604D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425802 -0.000542 0.304380 2 1 0 -1.789046 -0.001539 1.316481 3 6 0 -1.043399 -1.207573 -0.251287 4 6 0 -1.044155 1.207611 -0.249450 5 1 0 -0.884721 -1.278272 -1.310459 6 1 0 -1.343897 -2.126316 0.218114 7 1 0 -0.886732 1.280480 -1.308645 8 1 0 -1.344570 2.125278 0.222130 9 6 0 1.426422 -0.000186 -0.304007 10 1 0 1.794239 -0.001026 -1.314492 11 6 0 1.043045 -1.207366 0.250877 12 6 0 1.043159 1.207901 0.249060 13 1 0 0.882455 -1.277264 1.309842 14 1 0 1.345473 -2.125958 -0.217543 15 1 0 0.883601 1.279925 1.308019 16 1 0 1.344896 2.125595 -0.221577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075311 0.000000 3 C 1.382723 2.113860 0.000000 4 C 1.382757 2.114012 2.415186 0.000000 5 H 2.129101 3.057558 1.073323 2.707541 0.000000 6 H 2.129100 2.432950 1.074581 3.379872 1.807362 7 H 2.129193 3.057618 2.707944 1.073306 2.558754 8 H 2.128961 2.432800 3.379753 1.074593 3.760910 9 C 2.916387 3.600725 2.749650 2.750545 2.826274 10 H 3.604082 4.445441 3.261648 3.263678 2.967861 11 C 2.748544 3.257341 2.146024 3.230921 2.481749 12 C 2.749394 3.259375 3.230881 2.146018 3.511393 13 H 2.822946 2.960479 2.480100 3.509676 3.160520 14 H 3.531255 4.085535 2.559546 4.101710 2.624271 15 H 2.824930 2.963995 3.511754 2.479351 4.065435 16 H 3.531835 4.088021 4.100591 2.559499 4.212264 6 7 8 9 10 6 H 0.000000 7 H 3.761150 0.000000 8 H 4.251596 1.807366 0.000000 9 C 3.530963 2.828442 3.531687 0.000000 10 H 4.088231 2.971514 4.090781 1.075346 0.000000 11 C 2.557936 3.513621 4.099762 1.382808 2.114221 12 C 4.100732 2.481168 2.558037 1.382841 2.114313 13 H 2.620954 4.065533 4.209519 2.128694 3.057329 14 H 2.724428 4.216285 5.050015 2.129068 2.433109 15 H 4.213326 3.159274 2.618878 2.128842 3.057394 16 H 5.049919 2.622232 2.725821 2.128941 2.432877 11 12 13 14 15 11 C 0.000000 12 C 2.415268 0.000000 13 H 1.073350 2.706868 0.000000 14 H 1.074565 3.379900 1.807643 0.000000 15 H 2.707321 1.073331 2.557190 3.760412 0.000000 16 H 3.379787 1.074573 3.760126 4.251555 1.807654 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 -1.426889 -0.000551 0.298981 2 1 0 -1.793972 -0.001551 1.309696 3 6 0 -1.042372 -1.207579 -0.255232 4 6 0 -1.043150 1.207606 -0.253395 5 1 0 -0.879674 -1.278276 -1.313793 6 1 0 -1.344643 -2.126324 0.213025 7 1 0 -0.881708 1.280476 -1.311985 8 1 0 -1.345358 2.125270 0.217042 9 6 0 1.427623 -0.000176 -0.298576 10 1 0 1.799273 -0.001013 -1.307657 11 6 0 1.042151 -1.207359 0.254849 12 6 0 1.042257 1.207908 0.253034 13 1 0 0.877543 -1.277259 1.313196 14 1 0 1.346361 -2.125948 -0.212421 15 1 0 0.878680 1.279930 1.311380 16 1 0 1.345772 2.125605 -0.216453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5684986 3.7770497 2.3748660 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 228.9777936254 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.617176040 A.U. after 11 cycles Convg = 0.7313D-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 -0.000762953 0.000011275 -0.000556704 2 1 -0.000153592 0.000011114 0.000447502 3 6 0.007881656 -0.000455003 0.002240855 4 6 0.007870677 0.000436953 0.002212001 5 1 0.000413365 0.000265406 0.000085265 6 1 0.000383020 -0.000304883 0.000130414 7 1 0.000410269 -0.000280419 0.000071864 8 1 0.000385868 0.000311173 0.000106648 9 6 0.000802367 0.000023001 0.000493038 10 1 0.000010433 0.000005048 -0.000461341 11 6 -0.007804491 -0.000282451 -0.002182553 12 6 -0.007820694 0.000271935 -0.002161290 13 1 -0.000384114 0.000170446 -0.000114123 14 1 -0.000437882 -0.000337360 -0.000120318 15 1 -0.000365701 -0.000190023 -0.000098380 16 1 -0.000428228 0.000343786 -0.000092879 ------------------------------------------------------------------- Cartesian Forces: Max 0.007881656 RMS 0.002372905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001752505 RMS 0.000360607 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 --- -0.02322 0.00547 0.01776 0.01871 0.02060 Eigenvalues --- 0.02490 0.03323 0.03786 0.03818 0.03953 Eigenvalues --- 0.04164 0.04200 0.04437 0.04930 0.04939 Eigenvalues --- 0.04965 0.05134 0.05666 0.05906 0.06191 Eigenvalues --- 0.06620 0.06644 0.06731 0.09515 0.09955 Eigenvalues --- 0.10325 0.10424 0.12445 0.25167 0.25340 Eigenvalues --- 0.25476 0.26570 0.27522 0.28012 0.28539 Eigenvalues --- 0.28639 0.32048 0.32612 0.32929 0.33389 Eigenvalues --- 0.36483 0.36487 Eigenvectors required to have negative eigenvalues: R17 R11 R25 R22 R19 1 -0.31232 0.31214 -0.23738 0.23708 -0.23675 R13 R24 R21 R18 R12 1 0.23646 -0.16378 0.16373 -0.16052 0.16048 RFO step: Lambda0=5.042150204D-10 Lambda=-3.02399144D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.00858036 RMS(Int)= 0.00010128 Iteration 2 RMS(Cart)= 0.00007261 RMS(Int)= 0.00006741 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03204 0.00047 0.00000 0.00071 0.00071 2.03275 R2 2.61297 0.00077 0.00000 0.00466 0.00454 2.61751 R3 2.61303 0.00076 0.00000 0.00468 0.00456 2.61759 R4 5.19400 -0.00072 0.00000 -0.06473 -0.06470 5.12930 R5 5.19560 -0.00072 0.00000 -0.06482 -0.06479 5.13081 R6 5.33459 -0.00040 0.00000 -0.03710 -0.03705 5.29754 R7 5.33834 -0.00040 0.00000 -0.03715 -0.03711 5.30124 R8 2.02829 0.00032 0.00000 0.00136 0.00131 2.02960 R9 2.03066 0.00062 0.00000 0.00133 0.00126 2.03193 R10 5.19609 -0.00074 0.00000 -0.06532 -0.06530 5.13079 R11 4.05540 -0.00175 0.00000 -0.10059 -0.10063 3.95477 R12 4.68671 -0.00098 0.00000 -0.06410 -0.06407 4.62264 R13 4.83684 -0.00111 0.00000 -0.07503 -0.07500 4.76184 R14 2.02825 0.00032 0.00000 0.00137 0.00132 2.02957 R15 2.03069 0.00062 0.00000 0.00133 0.00126 2.03195 R16 5.19778 -0.00074 0.00000 -0.06545 -0.06543 5.13235 R17 4.05539 -0.00175 0.00000 -0.10059 -0.10063 3.95476 R18 4.68529 -0.00097 0.00000 -0.06381 -0.06379 4.62151 R19 4.83675 -0.00111 0.00000 -0.07497 -0.07494 4.76181 R20 5.34088 -0.00044 0.00000 -0.03896 -0.03892 5.30197 R21 4.68983 -0.00100 0.00000 -0.06536 -0.06534 4.62449 R22 4.83380 -0.00109 0.00000 -0.07457 -0.07454 4.75925 R23 5.34498 -0.00045 0.00000 -0.03911 -0.03906 5.30592 R24 4.68873 -0.00100 0.00000 -0.06516 -0.06514 4.62359 R25 4.83399 -0.00109 0.00000 -0.07460 -0.07458 4.75941 R26 2.03211 0.00044 0.00000 0.00067 0.00067 2.03278 R27 2.61313 0.00076 0.00000 0.00465 0.00454 2.61767 R28 2.61319 0.00076 0.00000 0.00467 0.00456 2.61775 R29 2.02834 0.00032 0.00000 0.00135 0.00131 2.02965 R30 2.03063 0.00064 0.00000 0.00134 0.00126 2.03190 R31 2.02830 0.00032 0.00000 0.00135 0.00132 2.02962 R32 2.03065 0.00063 0.00000 0.00134 0.00126 2.03191 A1 2.06105 0.00000 0.00000 -0.00061 -0.00063 2.06043 A2 2.06125 0.00000 0.00000 -0.00065 -0.00067 2.06058 A3 1.89794 0.00006 0.00000 0.00181 0.00181 1.89975 A4 1.89937 0.00006 0.00000 0.00170 0.00169 1.90107 A5 1.51132 -0.00003 0.00000 -0.00180 -0.00178 1.50953 A6 1.51295 -0.00004 0.00000 -0.00191 -0.00190 1.51105 A7 2.12401 -0.00009 0.00000 -0.00462 -0.00482 2.11918 A8 1.69839 -0.00001 0.00000 -0.00407 -0.00405 1.69434 A9 1.88848 -0.00003 0.00000 -0.00522 -0.00527 1.88321 A10 1.69907 -0.00001 0.00000 -0.00413 -0.00411 1.69496 A11 1.88823 -0.00003 0.00000 -0.00519 -0.00523 1.88300 A12 0.90965 0.00040 0.00000 0.01264 0.01271 0.92236 A13 1.01411 0.00035 0.00000 0.01166 0.01168 1.02579 A14 1.01417 0.00036 0.00000 0.01168 0.01171 1.02588 A15 0.93974 0.00026 0.00000 0.00861 0.00860 0.94834 A16 2.08858 -0.00019 0.00000 -0.00491 -0.00510 2.08348 A17 2.08686 -0.00006 0.00000 -0.00552 -0.00569 2.08118 A18 1.44326 0.00000 0.00000 0.00406 0.00404 1.44730 A19 2.17248 0.00039 0.00000 0.01636 0.01645 2.18894 A20 1.99994 0.00001 0.00000 -0.00590 -0.00618 1.99375 A21 2.09961 0.00041 0.00000 0.02010 0.02015 2.11976 A22 1.42164 0.00013 0.00000 0.00892 0.00888 1.43052 A23 2.25878 0.00032 0.00000 0.01684 0.01691 2.27569 A24 1.48886 0.00003 0.00000 0.00476 0.00474 1.49360 A25 1.51924 -0.00005 0.00000 0.00598 0.00594 1.52518 A26 0.83242 0.00031 0.00000 0.01154 0.01161 0.84403 A27 0.82231 0.00041 0.00000 0.01182 0.01192 0.83423 A28 0.73307 0.00035 0.00000 0.01037 0.01043 0.74350 A29 2.08870 -0.00019 0.00000 -0.00494 -0.00512 2.08358 A30 2.08657 -0.00006 0.00000 -0.00553 -0.00570 2.08087 A31 1.44264 0.00000 0.00000 0.00411 0.00408 1.44672 A32 2.17321 0.00039 0.00000 0.01631 0.01640 2.18961 A33 1.99995 0.00001 0.00000 -0.00590 -0.00618 1.99377 A34 2.09890 0.00041 0.00000 0.02018 0.02024 2.11914 A35 1.41972 0.00014 0.00000 0.00910 0.00906 1.42877 A36 2.25854 0.00032 0.00000 0.01684 0.01691 2.27545 A37 1.48749 0.00003 0.00000 0.00484 0.00482 1.49231 A38 1.52066 -0.00006 0.00000 0.00590 0.00586 1.52652 A39 0.83238 0.00031 0.00000 0.01153 0.01160 0.84398 A40 0.82209 0.00041 0.00000 0.01182 0.01192 0.83401 A41 0.73318 0.00035 0.00000 0.01035 0.01041 0.74359 A42 0.90921 0.00040 0.00000 0.01279 0.01286 0.92207 A43 1.01342 0.00036 0.00000 0.01203 0.01207 1.02549 A44 1.90171 0.00004 0.00000 0.00133 0.00133 1.90304 A45 1.69814 0.00000 0.00000 -0.00387 -0.00385 1.69429 A46 1.01354 0.00036 0.00000 0.01204 0.01207 1.02561 A47 1.90309 0.00004 0.00000 0.00124 0.00123 1.90432 A48 1.69749 0.00000 0.00000 -0.00382 -0.00380 1.69369 A49 0.93913 0.00027 0.00000 0.00916 0.00916 0.94830 A50 1.51549 -0.00006 0.00000 -0.00238 -0.00236 1.51313 A51 1.88689 -0.00002 0.00000 -0.00463 -0.00466 1.88222 A52 1.51709 -0.00006 0.00000 -0.00248 -0.00246 1.51462 A53 1.88711 -0.00002 0.00000 -0.00466 -0.00469 1.88242 A54 2.06147 -0.00001 0.00000 -0.00051 -0.00054 2.06093 A55 2.06157 -0.00001 0.00000 -0.00051 -0.00054 2.06103 A56 2.12391 -0.00009 0.00000 -0.00477 -0.00496 2.11895 A57 0.83262 0.00031 0.00000 0.01158 0.01166 0.84429 A58 0.82276 0.00040 0.00000 0.01174 0.01184 0.83459 A59 1.44399 0.00000 0.00000 0.00385 0.00382 1.44781 A60 2.26092 0.00031 0.00000 0.01650 0.01657 2.27749 A61 0.73300 0.00035 0.00000 0.01041 0.01047 0.74347 A62 2.09742 0.00043 0.00000 0.02093 0.02100 2.11842 A63 1.49066 0.00002 0.00000 0.00440 0.00436 1.49502 A64 2.17390 0.00038 0.00000 0.01603 0.01612 2.19001 A65 1.41985 0.00014 0.00000 0.00965 0.00962 1.42947 A66 1.52071 -0.00007 0.00000 0.00576 0.00572 1.52644 A67 2.08774 -0.00018 0.00000 -0.00500 -0.00522 2.08253 A68 2.08671 -0.00004 0.00000 -0.00555 -0.00569 2.08101 A69 2.00040 -0.00001 0.00000 -0.00590 -0.00617 1.99424 A70 0.83255 0.00031 0.00000 0.01158 0.01166 0.84421 A71 0.82252 0.00040 0.00000 0.01175 0.01184 0.83436 A72 1.44340 0.00000 0.00000 0.00388 0.00385 1.44725 A73 2.26053 0.00031 0.00000 0.01654 0.01661 2.27714 A74 0.73306 0.00035 0.00000 0.01040 0.01047 0.74353 A75 2.09649 0.00043 0.00000 0.02108 0.02115 2.11764 A76 1.48917 0.00002 0.00000 0.00451 0.00448 1.49365 A77 2.17462 0.00038 0.00000 0.01598 0.01606 2.19069 A78 1.41776 0.00015 0.00000 0.00988 0.00985 1.42761 A79 1.52200 -0.00007 0.00000 0.00572 0.00569 1.52769 A80 2.08796 -0.00019 0.00000 -0.00506 -0.00528 2.08269 A81 2.08644 -0.00004 0.00000 -0.00556 -0.00571 2.08073 A82 2.00044 0.00000 0.00000 -0.00589 -0.00616 1.99428 D1 2.90735 -0.00021 0.00000 -0.01583 -0.01578 2.89156 D2 0.27373 0.00030 0.00000 0.02161 0.02159 0.29532 D3 -2.02226 -0.00007 0.00000 0.00068 0.00067 -2.02160 D4 -1.62034 0.00010 0.00000 0.00433 0.00433 -1.61601 D5 -0.52820 -0.00059 0.00000 -0.03877 -0.03869 -0.56689 D6 3.12137 -0.00008 0.00000 -0.00132 -0.00132 3.12005 D7 0.82537 -0.00044 0.00000 -0.02226 -0.02224 0.80313 D8 1.22730 -0.00027 0.00000 -0.01861 -0.01857 1.20872 D9 -1.35251 -0.00014 0.00000 -0.01670 -0.01665 -1.36915 D10 2.29707 0.00037 0.00000 0.02074 0.02072 2.31779 D11 0.00107 0.00000 0.00000 -0.00020 -0.00020 0.00087 D12 0.40299 0.00017 0.00000 0.00345 0.00347 0.40646 D13 -1.69833 -0.00028 0.00000 -0.02135 -0.02130 -1.71963 D14 1.95124 0.00023 0.00000 0.01610 0.01607 1.96731 D15 -0.34475 -0.00013 0.00000 -0.00484 -0.00485 -0.34960 D16 0.05717 0.00004 0.00000 -0.00119 -0.00118 0.05599 D17 -2.90600 0.00021 0.00000 0.01583 0.01579 -2.89021 D18 -0.27272 -0.00030 0.00000 -0.02165 -0.02162 -0.29434 D19 2.02250 0.00007 0.00000 -0.00070 -0.00069 2.02181 D20 1.62378 -0.00011 0.00000 -0.00450 -0.00450 1.61927 D21 0.52958 0.00059 0.00000 0.03876 0.03869 0.56827 D22 -3.12032 0.00008 0.00000 0.00128 0.00128 -3.11904 D23 -0.82511 0.00044 0.00000 0.02223 0.02222 -0.80289 D24 -1.22383 0.00027 0.00000 0.01843 0.01840 -1.20543 D25 1.35505 0.00014 0.00000 0.01662 0.01656 1.37161 D26 -2.29485 -0.00037 0.00000 -0.02086 -0.02084 -2.31570 D27 0.00036 0.00000 0.00000 0.00009 0.00009 0.00045 D28 -0.39836 -0.00018 0.00000 -0.00371 -0.00373 -0.40209 D29 1.70170 0.00027 0.00000 0.02120 0.02115 1.72285 D30 -1.94821 -0.00024 0.00000 -0.01628 -0.01625 -1.96446 D31 0.34700 0.00013 0.00000 0.00467 0.00468 0.35169 D32 -0.05171 -0.00005 0.00000 0.00087 0.00086 -0.05085 D33 2.46455 0.00001 0.00000 -0.00144 -0.00145 2.46310 D34 1.44815 -0.00013 0.00000 -0.00461 -0.00465 1.44350 D35 -2.14825 -0.00002 0.00000 0.00189 0.00191 -2.14634 D36 1.99413 -0.00007 0.00000 -0.00031 -0.00030 1.99382 D37 -1.67109 0.00003 0.00000 -0.00350 -0.00353 -1.67462 D38 -2.68750 -0.00012 0.00000 -0.00668 -0.00673 -2.69423 D39 -0.00071 0.00000 0.00000 -0.00017 -0.00017 -0.00088 D40 -2.14152 -0.00005 0.00000 -0.00237 -0.00238 -2.14390 D41 -2.07929 0.00012 0.00000 0.00210 0.00212 -2.07716 D42 -3.09569 -0.00002 0.00000 -0.00108 -0.00108 -3.09677 D43 -0.40890 0.00010 0.00000 0.00543 0.00548 -0.40342 D44 -2.54971 0.00004 0.00000 0.00323 0.00327 -2.54644 D45 -2.53486 0.00011 0.00000 0.00099 0.00101 -2.53385 D46 2.73192 -0.00004 0.00000 -0.00218 -0.00219 2.72973 D47 -0.86448 0.00008 0.00000 0.00432 0.00437 -0.86011 D48 -3.00529 0.00002 0.00000 0.00212 0.00216 -3.00313 D49 -2.46384 -0.00001 0.00000 0.00146 0.00147 -2.46238 D50 -1.44720 0.00014 0.00000 0.00461 0.00466 -1.44254 D51 2.14539 0.00002 0.00000 -0.00162 -0.00164 2.14376 D52 -1.99802 0.00008 0.00000 0.00057 0.00057 -1.99746 D53 1.67182 -0.00003 0.00000 0.00350 0.00352 1.67534 D54 2.68847 0.00012 0.00000 0.00666 0.00671 2.69518 D55 -0.00213 0.00000 0.00000 0.00042 0.00042 -0.00171 D56 2.13764 0.00006 0.00000 0.00261 0.00262 2.14026 D57 2.08287 -0.00013 0.00000 -0.00236 -0.00238 2.08049 D58 3.09952 0.00001 0.00000 0.00080 0.00081 3.10033 D59 0.40893 -0.00010 0.00000 -0.00543 -0.00549 0.40344 D60 2.54869 -0.00004 0.00000 -0.00324 -0.00328 2.54541 D61 2.53872 -0.00011 0.00000 -0.00126 -0.00128 2.53743 D62 -2.72782 0.00003 0.00000 0.00190 0.00191 -2.72591 D63 0.86477 -0.00008 0.00000 -0.00434 -0.00439 0.86038 D64 3.00454 -0.00002 0.00000 -0.00214 -0.00218 3.00236 D65 -0.40971 0.00010 0.00000 0.00576 0.00582 -0.40389 D66 -0.86504 0.00008 0.00000 0.00469 0.00474 -0.86030 D67 -2.15098 -0.00001 0.00000 0.00240 0.00242 -2.14856 D68 -0.00213 0.00000 0.00000 0.00042 0.00042 -0.00171 D69 -2.54927 0.00005 0.00000 0.00329 0.00333 -2.54594 D70 -3.00460 0.00003 0.00000 0.00222 0.00226 -3.00235 D71 1.99264 -0.00005 0.00000 -0.00007 -0.00007 1.99258 D72 -2.14169 -0.00004 0.00000 -0.00206 -0.00207 -2.14376 D73 -2.07873 0.00012 0.00000 0.00217 0.00220 -2.07653 D74 -2.53407 0.00010 0.00000 0.00111 0.00113 -2.53294 D75 2.46318 0.00001 0.00000 -0.00119 -0.00119 2.46199 D76 -1.67115 0.00002 0.00000 -0.00317 -0.00320 -1.67435 D77 -3.09557 -0.00002 0.00000 -0.00092 -0.00092 -3.09648 D78 2.73228 -0.00004 0.00000 -0.00198 -0.00199 2.73029 D79 1.44634 -0.00013 0.00000 -0.00427 -0.00431 1.44203 D80 -2.68799 -0.00012 0.00000 -0.00626 -0.00631 -2.69430 D81 2.01966 0.00013 0.00000 0.00164 0.00168 2.02134 D82 0.40973 -0.00010 0.00000 -0.00577 -0.00582 0.40391 D83 0.86534 -0.00008 0.00000 -0.00471 -0.00475 0.86058 D84 2.14823 0.00001 0.00000 -0.00217 -0.00219 2.14604 D85 -0.00071 0.00000 0.00000 -0.00017 -0.00017 -0.00088 D86 2.54825 -0.00005 0.00000 -0.00330 -0.00335 2.54491 D87 3.00386 -0.00003 0.00000 -0.00224 -0.00228 3.00157 D88 -1.99643 0.00006 0.00000 0.00029 0.00029 -1.99615 D89 2.13781 0.00005 0.00000 0.00229 0.00230 2.14011 D90 2.08230 -0.00013 0.00000 -0.00243 -0.00246 2.07983 D91 2.53790 -0.00011 0.00000 -0.00137 -0.00139 2.53650 D92 -2.46239 -0.00002 0.00000 0.00116 0.00117 -2.46122 D93 1.67185 -0.00003 0.00000 0.00316 0.00319 1.67504 D94 3.09943 0.00002 0.00000 0.00063 0.00063 3.10006 D95 -2.72816 0.00004 0.00000 0.00169 0.00170 -2.72646 D96 -1.44526 0.00012 0.00000 0.00423 0.00427 -1.44099 D97 2.68898 0.00011 0.00000 0.00623 0.00628 2.69526 D98 -2.01645 -0.00015 0.00000 -0.00190 -0.00195 -2.01840 D99 0.93408 -0.00035 0.00000 -0.01205 -0.01220 0.92187 D100 -0.93688 0.00035 0.00000 0.01230 0.01245 -0.92443 D101 0.00036 0.00000 0.00000 0.00009 0.00009 0.00045 D102 0.40206 0.00017 0.00000 0.00376 0.00377 0.40583 D103 -1.35125 -0.00016 0.00000 -0.01708 -0.01702 -1.36827 D104 2.29933 0.00035 0.00000 0.02048 0.02046 2.31979 D105 -0.34518 -0.00014 0.00000 -0.00452 -0.00453 -0.34971 D106 0.05652 0.00003 0.00000 -0.00085 -0.00085 0.05568 D107 -1.69679 -0.00029 0.00000 -0.02169 -0.02164 -1.71843 D108 1.95380 0.00022 0.00000 0.01587 0.01584 1.96964 D109 -2.02703 -0.00004 0.00000 0.00133 0.00132 -2.02571 D110 -1.62532 0.00012 0.00000 0.00499 0.00500 -1.62033 D111 2.90455 -0.00020 0.00000 -0.01584 -0.01580 2.88875 D112 0.27195 0.00031 0.00000 0.02171 0.02169 0.29363 D113 0.82315 -0.00043 0.00000 -0.02147 -0.02145 0.80170 D114 1.22485 -0.00026 0.00000 -0.01780 -0.01777 1.20709 D115 -0.52846 -0.00059 0.00000 -0.03864 -0.03856 -0.56702 D116 3.12212 -0.00008 0.00000 -0.00108 -0.00108 3.12105 D117 0.00107 0.00000 0.00000 -0.00020 -0.00020 0.00087 D118 -0.39744 -0.00017 0.00000 -0.00401 -0.00402 -0.40146 D119 1.35363 0.00016 0.00000 0.01704 0.01698 1.37061 D120 -2.29697 -0.00035 0.00000 -0.02065 -0.02063 -2.31760 D121 0.34742 0.00013 0.00000 0.00436 0.00436 0.35178 D122 -0.05109 -0.00004 0.00000 0.00054 0.00054 -0.05055 D123 1.69998 0.00029 0.00000 0.02159 0.02154 1.72152 D124 -1.95062 -0.00022 0.00000 -0.01609 -0.01607 -1.96669 D125 2.02726 0.00004 0.00000 -0.00135 -0.00134 2.02593 D126 1.62875 -0.00013 0.00000 -0.00516 -0.00516 1.62359 D127 -2.90336 0.00020 0.00000 0.01589 0.01584 -2.88752 D128 -0.27077 -0.00031 0.00000 -0.02180 -0.02177 -0.29254 D129 -0.82290 0.00043 0.00000 0.02145 0.02143 -0.80147 D130 -1.22141 0.00026 0.00000 0.01764 0.01760 -1.20381 D131 0.52966 0.00059 0.00000 0.03868 0.03861 0.56827 D132 -3.12093 0.00008 0.00000 0.00100 0.00100 -3.11994 Item Value Threshold Converged? Maximum Force 0.001753 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.049649 0.001800 NO RMS Displacement 0.008577 0.001200 NO Predicted change in Energy=-1.377622D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413496 -0.000518 0.304352 2 1 0 -1.777793 -0.001424 1.316474 3 6 0 -1.017156 -1.208056 -0.246411 4 6 0 -1.017882 1.208073 -0.244732 5 1 0 -0.872033 -1.280477 -1.308110 6 1 0 -1.328352 -2.125492 0.220098 7 1 0 -0.874015 1.282515 -1.306449 8 1 0 -1.329020 2.124490 0.223837 9 6 0 1.413763 -0.000151 -0.304242 10 1 0 1.781976 -0.000921 -1.314960 11 6 0 1.016843 -1.207796 0.246085 12 6 0 1.016917 1.208324 0.244419 13 1 0 0.870560 -1.279202 1.307723 14 1 0 1.329751 -2.125114 -0.219474 15 1 0 0.871716 1.281692 1.306056 16 1 0 1.329188 2.124806 -0.223224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075687 0.000000 3 C 1.385126 2.115925 0.000000 4 C 1.385170 2.116061 2.416130 0.000000 5 H 2.128735 3.056930 1.074016 2.710152 0.000000 6 H 2.128348 2.432222 1.075250 3.380106 1.804910 7 H 2.128825 3.056967 2.710557 1.074003 2.562994 8 H 2.128210 2.432029 3.379979 1.075261 3.761583 9 C 2.892020 3.579490 2.715096 2.715923 2.805681 10 H 3.582348 4.426782 3.230188 3.232067 2.946367 11 C 2.714308 3.226617 2.092775 3.196472 2.447174 12 C 2.715106 3.228498 3.196446 2.092767 3.488927 13 H 2.803338 2.940505 2.446195 3.487530 3.143122 14 H 3.509089 4.065221 2.519860 4.077027 2.597382 15 H 2.805293 2.943874 3.489533 2.445597 4.054533 16 H 3.509652 4.067537 4.076008 2.519841 4.197416 6 7 8 9 10 6 H 0.000000 7 H 3.761820 0.000000 8 H 4.249985 1.804918 0.000000 9 C 3.508733 2.807771 3.509392 0.000000 10 H 4.067475 2.949842 4.069837 1.075701 0.000000 11 C 2.518489 3.491040 4.075255 1.385212 2.116327 12 C 4.076177 2.446696 2.518573 1.385254 2.116425 13 H 2.595063 4.054607 4.195008 2.128256 3.056656 14 H 2.694204 4.201195 5.032368 2.128311 2.432446 15 H 4.198632 3.142095 2.593212 2.128379 3.056696 16 H 5.032305 2.595560 2.695540 2.128182 2.432205 11 12 13 14 15 11 C 0.000000 12 C 2.416121 0.000000 13 H 1.074045 2.709211 0.000000 14 H 1.075234 3.380070 1.805201 0.000000 15 H 2.709640 1.074029 2.560895 3.760766 0.000000 16 H 3.379948 1.075240 3.760507 4.249921 1.805220 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 -1.416109 -0.000512 0.291554 2 1 0 -1.789564 -0.001417 1.300332 3 6 0 -1.014800 -1.208052 -0.255596 4 6 0 -1.015525 1.208077 -0.253920 5 1 0 -0.860060 -1.280472 -1.315937 6 1 0 -1.330218 -2.125487 0.208071 7 1 0 -0.862039 1.282521 -1.314289 8 1 0 -1.330892 2.124496 0.211812 9 6 0 1.416551 -0.000163 -0.291388 10 1 0 1.793911 -0.000933 -1.298726 11 6 0 1.014652 -1.207806 0.255317 12 6 0 1.014757 1.208314 0.253656 13 1 0 0.858751 -1.279213 1.315585 14 1 0 1.331760 -2.125125 -0.207388 15 1 0 0.859939 1.281681 1.313933 16 1 0 1.331259 2.124795 -0.211136 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5712051 3.8909336 2.4172744 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 230.1588134415 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.618528211 A.U. after 9 cycles Convg = 0.9708D-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 -0.001508354 0.000013980 -0.000062495 2 1 -0.000142192 0.000008314 0.000176140 3 6 0.004664454 -0.000074829 0.001332041 4 6 0.004661181 0.000056243 0.001310104 5 1 0.000493658 0.000238703 0.000298408 6 1 0.000603971 -0.000207427 0.000164971 7 1 0.000493183 -0.000253072 0.000286471 8 1 0.000606500 0.000214630 0.000140381 9 6 0.001565235 0.000021333 0.000048518 10 1 0.000003369 0.000004592 -0.000201357 11 6 -0.004565919 0.000107475 -0.001292725 12 6 -0.004583028 -0.000121145 -0.001276009 13 1 -0.000494114 0.000137600 -0.000327706 14 1 -0.000661287 -0.000242028 -0.000155092 15 1 -0.000482075 -0.000154021 -0.000314149 16 1 -0.000654582 0.000249651 -0.000127501 ------------------------------------------------------------------- Cartesian Forces: Max 0.004664454 RMS 0.001446147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001010437 RMS 0.000225308 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 --- -0.02312 0.00600 0.01761 0.01880 0.02051 Eigenvalues --- 0.02447 0.03287 0.03755 0.03776 0.03982 Eigenvalues --- 0.04179 0.04182 0.04440 0.04922 0.04938 Eigenvalues --- 0.04959 0.05163 0.05710 0.05936 0.06163 Eigenvalues --- 0.06693 0.06713 0.06761 0.09558 0.10025 Eigenvalues --- 0.10370 0.10474 0.12581 0.24968 0.25157 Eigenvalues --- 0.25240 0.26420 0.27266 0.27780 0.28274 Eigenvalues --- 0.28457 0.31912 0.32481 0.32739 0.33252 Eigenvalues --- 0.36483 0.36487 Eigenvectors required to have negative eigenvalues: R17 R11 R25 R22 R19 1 -0.31299 0.31280 -0.23713 0.23681 -0.23647 R13 R24 R21 R18 R12 1 0.23617 -0.16377 0.16371 -0.16054 0.16049 RFO step: Lambda0=8.018814085D-11 Lambda=-1.32791712D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.776 Iteration 1 RMS(Cart)= 0.00871457 RMS(Int)= 0.00010016 Iteration 2 RMS(Cart)= 0.00007049 RMS(Int)= 0.00006649 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03275 0.00021 0.00000 0.00046 0.00046 2.03321 R2 2.61751 0.00042 0.00000 0.00485 0.00476 2.62227 R3 2.61759 0.00041 0.00000 0.00484 0.00476 2.62235 R4 5.12930 -0.00027 0.00000 -0.05973 -0.05972 5.06958 R5 5.13081 -0.00027 0.00000 -0.05991 -0.05989 5.07092 R6 5.29754 -0.00027 0.00000 -0.03880 -0.03874 5.25880 R7 5.30124 -0.00027 0.00000 -0.03904 -0.03897 5.26226 R8 2.02960 0.00011 0.00000 0.00080 0.00073 2.03032 R9 2.03193 0.00035 0.00000 0.00081 0.00071 2.03264 R10 5.13079 -0.00028 0.00000 -0.06037 -0.06035 5.07043 R11 3.95477 -0.00101 0.00000 -0.09877 -0.09882 3.85595 R12 4.62264 -0.00075 0.00000 -0.06841 -0.06838 4.55425 R13 4.76184 -0.00077 0.00000 -0.07677 -0.07674 4.68510 R14 2.02957 0.00011 0.00000 0.00081 0.00074 2.03031 R15 2.03195 0.00035 0.00000 0.00080 0.00071 2.03265 R16 5.13235 -0.00028 0.00000 -0.06057 -0.06056 5.07179 R17 3.95476 -0.00101 0.00000 -0.09876 -0.09881 3.85595 R18 4.62151 -0.00074 0.00000 -0.06806 -0.06803 4.55348 R19 4.76181 -0.00077 0.00000 -0.07671 -0.07668 4.68513 R20 5.30197 -0.00030 0.00000 -0.04090 -0.04083 5.26114 R21 4.62449 -0.00075 0.00000 -0.06948 -0.06945 4.55504 R22 4.75925 -0.00075 0.00000 -0.07597 -0.07595 4.68331 R23 5.30592 -0.00031 0.00000 -0.04126 -0.04119 5.26473 R24 4.62359 -0.00075 0.00000 -0.06924 -0.06921 4.55437 R25 4.75941 -0.00075 0.00000 -0.07601 -0.07599 4.68342 R26 2.03278 0.00019 0.00000 0.00040 0.00040 2.03318 R27 2.61767 0.00039 0.00000 0.00478 0.00470 2.62237 R28 2.61775 0.00039 0.00000 0.00478 0.00470 2.62245 R29 2.02965 0.00011 0.00000 0.00079 0.00073 2.03038 R30 2.03190 0.00037 0.00000 0.00084 0.00074 2.03264 R31 2.02962 0.00011 0.00000 0.00080 0.00074 2.03036 R32 2.03191 0.00037 0.00000 0.00084 0.00074 2.03265 A1 2.06043 0.00005 0.00000 -0.00023 -0.00025 2.06018 A2 2.06058 0.00005 0.00000 -0.00025 -0.00028 2.06030 A3 1.89975 0.00008 0.00000 0.00254 0.00254 1.90229 A4 1.90107 0.00008 0.00000 0.00237 0.00237 1.90343 A5 1.50953 0.00004 0.00000 -0.00093 -0.00092 1.50861 A6 1.51105 0.00004 0.00000 -0.00111 -0.00111 1.50994 A7 2.11918 -0.00020 0.00000 -0.00652 -0.00676 2.11242 A8 1.69434 -0.00014 0.00000 -0.00598 -0.00597 1.68837 A9 1.88321 -0.00013 0.00000 -0.00711 -0.00715 1.87606 A10 1.69496 -0.00014 0.00000 -0.00606 -0.00605 1.68891 A11 1.88300 -0.00013 0.00000 -0.00706 -0.00710 1.87590 A12 0.92236 0.00014 0.00000 0.01156 0.01160 0.93397 A13 1.02579 0.00014 0.00000 0.01080 0.01082 1.03661 A14 1.02588 0.00014 0.00000 0.01081 0.01084 1.03671 A15 0.94834 0.00012 0.00000 0.00797 0.00796 0.95630 A16 2.08348 -0.00008 0.00000 -0.00575 -0.00589 2.07759 A17 2.08118 -0.00007 0.00000 -0.00484 -0.00501 2.07617 A18 1.44730 0.00013 0.00000 0.00595 0.00594 1.45324 A19 2.18894 0.00033 0.00000 0.01837 0.01849 2.20743 A20 1.99375 0.00004 0.00000 -0.00528 -0.00550 1.98826 A21 2.11976 0.00017 0.00000 0.01760 0.01768 2.13744 A22 1.43052 0.00000 0.00000 0.00649 0.00644 1.43695 A23 2.27569 0.00008 0.00000 0.01461 0.01466 2.29036 A24 1.49360 -0.00006 0.00000 0.00349 0.00344 1.49705 A25 1.52518 -0.00012 0.00000 0.00326 0.00321 1.52839 A26 0.84403 0.00017 0.00000 0.01140 0.01149 0.85552 A27 0.83423 0.00022 0.00000 0.01190 0.01200 0.84623 A28 0.74350 0.00022 0.00000 0.01103 0.01112 0.75462 A29 2.08358 -0.00008 0.00000 -0.00578 -0.00592 2.07766 A30 2.08087 -0.00007 0.00000 -0.00483 -0.00500 2.07588 A31 1.44672 0.00013 0.00000 0.00603 0.00602 1.45274 A32 2.18961 0.00033 0.00000 0.01829 0.01841 2.20802 A33 1.99377 0.00004 0.00000 -0.00528 -0.00549 1.98828 A34 2.11914 0.00017 0.00000 0.01771 0.01779 2.13693 A35 1.42877 0.00000 0.00000 0.00675 0.00669 1.43546 A36 2.27545 0.00008 0.00000 0.01461 0.01466 2.29011 A37 1.49231 -0.00006 0.00000 0.00362 0.00358 1.49589 A38 1.52652 -0.00012 0.00000 0.00310 0.00306 1.52958 A39 0.84398 0.00017 0.00000 0.01139 0.01147 0.85545 A40 0.83401 0.00021 0.00000 0.01191 0.01201 0.84602 A41 0.74359 0.00022 0.00000 0.01100 0.01109 0.75469 A42 0.92207 0.00015 0.00000 0.01173 0.01177 0.93385 A43 1.02549 0.00014 0.00000 0.01106 0.01109 1.03658 A44 1.90304 0.00006 0.00000 0.00181 0.00182 1.90486 A45 1.69429 -0.00013 0.00000 -0.00577 -0.00576 1.68853 A46 1.02561 0.00014 0.00000 0.01106 0.01109 1.03670 A47 1.90432 0.00006 0.00000 0.00166 0.00167 1.90599 A48 1.69369 -0.00013 0.00000 -0.00570 -0.00569 1.68800 A49 0.94830 0.00010 0.00000 0.00823 0.00824 0.95653 A50 1.51313 0.00002 0.00000 -0.00178 -0.00177 1.51136 A51 1.88222 -0.00013 0.00000 -0.00660 -0.00663 1.87559 A52 1.51462 0.00002 0.00000 -0.00195 -0.00194 1.51269 A53 1.88242 -0.00014 0.00000 -0.00664 -0.00668 1.87574 A54 2.06093 0.00005 0.00000 -0.00018 -0.00022 2.06071 A55 2.06103 0.00005 0.00000 -0.00017 -0.00021 2.06082 A56 2.11895 -0.00020 0.00000 -0.00662 -0.00684 2.11211 A57 0.84429 0.00017 0.00000 0.01134 0.01143 0.85571 A58 0.83459 0.00021 0.00000 0.01178 0.01187 0.84647 A59 1.44781 0.00013 0.00000 0.00573 0.00572 1.45353 A60 2.27749 0.00006 0.00000 0.01404 0.01410 2.29158 A61 0.74347 0.00022 0.00000 0.01111 0.01120 0.75467 A62 2.11842 0.00016 0.00000 0.01834 0.01843 2.13685 A63 1.49502 -0.00007 0.00000 0.00306 0.00301 1.49803 A64 2.19001 0.00033 0.00000 0.01797 0.01809 2.20810 A65 1.42947 -0.00001 0.00000 0.00703 0.00698 1.43646 A66 1.52644 -0.00014 0.00000 0.00286 0.00282 1.52925 A67 2.08253 -0.00004 0.00000 -0.00541 -0.00558 2.07694 A68 2.08101 -0.00006 0.00000 -0.00478 -0.00494 2.07608 A69 1.99424 0.00000 0.00000 -0.00561 -0.00581 1.98842 A70 0.84421 0.00017 0.00000 0.01133 0.01142 0.85563 A71 0.83436 0.00021 0.00000 0.01180 0.01189 0.84625 A72 1.44725 0.00014 0.00000 0.00580 0.00578 1.45304 A73 2.27714 0.00006 0.00000 0.01410 0.01416 2.29130 A74 0.74353 0.00022 0.00000 0.01110 0.01119 0.75472 A75 2.11764 0.00017 0.00000 0.01853 0.01862 2.13625 A76 1.49365 -0.00006 0.00000 0.00324 0.00319 1.49683 A77 2.19069 0.00033 0.00000 0.01789 0.01800 2.20869 A78 1.42761 -0.00001 0.00000 0.00735 0.00730 1.43491 A79 1.52769 -0.00014 0.00000 0.00276 0.00272 1.53040 A80 2.08269 -0.00004 0.00000 -0.00548 -0.00565 2.07703 A81 2.08073 -0.00006 0.00000 -0.00478 -0.00494 2.07579 A82 1.99428 0.00000 0.00000 -0.00562 -0.00581 1.98847 D1 2.89156 -0.00008 0.00000 -0.01289 -0.01284 2.87872 D2 0.29532 0.00013 0.00000 0.02057 0.02056 0.31588 D3 -2.02160 -0.00003 0.00000 0.00091 0.00090 -2.02069 D4 -1.61601 0.00009 0.00000 0.00479 0.00479 -1.61121 D5 -0.56689 -0.00040 0.00000 -0.03793 -0.03783 -0.60472 D6 3.12005 -0.00020 0.00000 -0.00447 -0.00442 3.11563 D7 0.80313 -0.00036 0.00000 -0.02414 -0.02408 0.77905 D8 1.20872 -0.00023 0.00000 -0.02025 -0.02019 1.18853 D9 -1.36915 -0.00005 0.00000 -0.01403 -0.01398 -1.38313 D10 2.31779 0.00015 0.00000 0.01943 0.01942 2.33721 D11 0.00087 0.00000 0.00000 -0.00024 -0.00024 0.00064 D12 0.40646 0.00012 0.00000 0.00365 0.00365 0.41012 D13 -1.71963 -0.00009 0.00000 -0.01834 -0.01831 -1.73794 D14 1.96731 0.00012 0.00000 0.01512 0.01510 1.98241 D15 -0.34960 -0.00004 0.00000 -0.00455 -0.00456 -0.35417 D16 0.05599 0.00008 0.00000 -0.00067 -0.00067 0.05531 D17 -2.89021 0.00008 0.00000 0.01281 0.01276 -2.87745 D18 -0.29434 -0.00013 0.00000 -0.02065 -0.02064 -0.31497 D19 2.02181 0.00003 0.00000 -0.00094 -0.00094 2.02088 D20 1.61927 -0.00009 0.00000 -0.00512 -0.00513 1.61414 D21 0.56827 0.00041 0.00000 0.03785 0.03774 0.60601 D22 -3.11904 0.00020 0.00000 0.00439 0.00434 -3.11470 D23 -0.80289 0.00035 0.00000 0.02410 0.02405 -0.77885 D24 -1.20543 0.00023 0.00000 0.01992 0.01985 -1.18558 D25 1.37161 0.00005 0.00000 0.01381 0.01376 1.38538 D26 -2.31570 -0.00016 0.00000 -0.01965 -0.01964 -2.33534 D27 0.00045 0.00000 0.00000 0.00006 0.00006 0.00052 D28 -0.40209 -0.00012 0.00000 -0.00412 -0.00413 -0.40622 D29 1.72285 0.00009 0.00000 0.01802 0.01799 1.74084 D30 -1.96446 -0.00012 0.00000 -0.01543 -0.01541 -1.97988 D31 0.35169 0.00004 0.00000 0.00428 0.00429 0.35597 D32 -0.05085 -0.00009 0.00000 0.00009 0.00009 -0.05076 D33 2.46310 0.00004 0.00000 -0.00037 -0.00037 2.46273 D34 1.44350 -0.00009 0.00000 -0.00471 -0.00478 1.43872 D35 -2.14634 -0.00002 0.00000 0.00219 0.00221 -2.14413 D36 1.99382 -0.00009 0.00000 -0.00226 -0.00227 1.99155 D37 -1.67462 0.00006 0.00000 -0.00266 -0.00270 -1.67733 D38 -2.69423 -0.00007 0.00000 -0.00701 -0.00711 -2.70134 D39 -0.00088 0.00000 0.00000 -0.00011 -0.00011 -0.00100 D40 -2.14390 -0.00006 0.00000 -0.00456 -0.00460 -2.14850 D41 -2.07716 0.00011 0.00000 0.00333 0.00336 -2.07380 D42 -3.09677 -0.00001 0.00000 -0.00102 -0.00104 -3.09781 D43 -0.40342 0.00005 0.00000 0.00588 0.00595 -0.39747 D44 -2.54644 -0.00001 0.00000 0.00144 0.00147 -2.54498 D45 -2.53385 0.00011 0.00000 0.00210 0.00212 -2.53173 D46 2.72973 -0.00002 0.00000 -0.00225 -0.00229 2.72744 D47 -0.86011 0.00004 0.00000 0.00465 0.00471 -0.85540 D48 -3.00313 -0.00002 0.00000 0.00021 0.00022 -3.00290 D49 -2.46238 -0.00004 0.00000 0.00032 0.00033 -2.46204 D50 -1.44254 0.00009 0.00000 0.00465 0.00472 -1.43782 D51 2.14376 0.00003 0.00000 -0.00181 -0.00184 2.14192 D52 -1.99746 0.00009 0.00000 0.00268 0.00270 -1.99476 D53 1.67534 -0.00006 0.00000 0.00262 0.00265 1.67799 D54 2.69518 0.00007 0.00000 0.00695 0.00704 2.70222 D55 -0.00171 0.00001 0.00000 0.00049 0.00048 -0.00123 D56 2.14026 0.00007 0.00000 0.00498 0.00502 2.14528 D57 2.08049 -0.00012 0.00000 -0.00375 -0.00378 2.07671 D58 3.10033 0.00001 0.00000 0.00058 0.00060 3.10093 D59 0.40344 -0.00005 0.00000 -0.00589 -0.00595 0.39749 D60 2.54541 0.00001 0.00000 -0.00139 -0.00142 2.54399 D61 2.53743 -0.00011 0.00000 -0.00254 -0.00256 2.53487 D62 -2.72591 0.00002 0.00000 0.00178 0.00182 -2.72409 D63 0.86038 -0.00004 0.00000 -0.00468 -0.00473 0.85565 D64 3.00236 0.00002 0.00000 -0.00018 -0.00020 3.00216 D65 -0.40389 0.00005 0.00000 0.00622 0.00629 -0.39760 D66 -0.86030 0.00004 0.00000 0.00493 0.00499 -0.85531 D67 -2.14856 -0.00001 0.00000 0.00284 0.00287 -2.14569 D68 -0.00171 0.00001 0.00000 0.00049 0.00048 -0.00123 D69 -2.54594 0.00000 0.00000 0.00148 0.00151 -2.54443 D70 -3.00235 -0.00002 0.00000 0.00019 0.00021 -3.00214 D71 1.99258 -0.00007 0.00000 -0.00190 -0.00191 1.99067 D72 -2.14376 -0.00005 0.00000 -0.00425 -0.00430 -2.14806 D73 -2.07653 0.00010 0.00000 0.00321 0.00325 -2.07328 D74 -2.53294 0.00009 0.00000 0.00192 0.00194 -2.53099 D75 2.46199 0.00004 0.00000 -0.00017 -0.00017 2.46181 D76 -1.67435 0.00005 0.00000 -0.00252 -0.00256 -1.67691 D77 -3.09648 -0.00002 0.00000 -0.00092 -0.00094 -3.09742 D78 2.73029 -0.00003 0.00000 -0.00221 -0.00224 2.72805 D79 1.44203 -0.00008 0.00000 -0.00430 -0.00436 1.43767 D80 -2.69430 -0.00007 0.00000 -0.00665 -0.00675 -2.70105 D81 2.02134 0.00013 0.00000 0.00323 0.00326 2.02460 D82 0.40391 -0.00005 0.00000 -0.00623 -0.00629 0.39762 D83 0.86058 -0.00004 0.00000 -0.00496 -0.00501 0.85557 D84 2.14604 0.00002 0.00000 -0.00251 -0.00254 2.14350 D85 -0.00088 0.00000 0.00000 -0.00011 -0.00011 -0.00100 D86 2.54491 0.00001 0.00000 -0.00144 -0.00146 2.54344 D87 3.00157 0.00002 0.00000 -0.00017 -0.00018 3.00139 D88 -1.99615 0.00007 0.00000 0.00228 0.00229 -1.99386 D89 2.14011 0.00006 0.00000 0.00468 0.00472 2.14483 D90 2.07983 -0.00011 0.00000 -0.00363 -0.00366 2.07617 D91 2.53650 -0.00010 0.00000 -0.00236 -0.00238 2.53412 D92 -2.46122 -0.00004 0.00000 0.00009 0.00009 -2.46113 D93 1.67504 -0.00005 0.00000 0.00249 0.00252 1.67756 D94 3.10006 0.00001 0.00000 0.00046 0.00049 3.10055 D95 -2.72646 0.00003 0.00000 0.00173 0.00177 -2.72469 D96 -1.44099 0.00008 0.00000 0.00418 0.00424 -1.43675 D97 2.69526 0.00007 0.00000 0.00658 0.00667 2.70194 D98 -2.01840 -0.00014 0.00000 -0.00363 -0.00366 -2.02206 D99 0.92187 -0.00024 0.00000 -0.01261 -0.01273 0.90914 D100 -0.92443 0.00024 0.00000 0.01298 0.01309 -0.91133 D101 0.00045 0.00000 0.00000 0.00006 0.00006 0.00052 D102 0.40583 0.00012 0.00000 0.00398 0.00399 0.40982 D103 -1.36827 -0.00006 0.00000 -0.01441 -0.01436 -1.38264 D104 2.31979 0.00014 0.00000 0.01893 0.01893 2.33872 D105 -0.34971 -0.00004 0.00000 -0.00432 -0.00433 -0.35404 D106 0.05568 0.00008 0.00000 -0.00040 -0.00041 0.05527 D107 -1.71843 -0.00010 0.00000 -0.01880 -0.01876 -1.73719 D108 1.96964 0.00010 0.00000 0.01455 0.01453 1.98417 D109 -2.02571 -0.00001 0.00000 0.00187 0.00186 -2.02385 D110 -1.62033 0.00012 0.00000 0.00579 0.00579 -1.61454 D111 2.88875 -0.00007 0.00000 -0.01261 -0.01257 2.87619 D112 0.29363 0.00013 0.00000 0.02074 0.02073 0.31436 D113 0.80170 -0.00035 0.00000 -0.02332 -0.02326 0.77844 D114 1.20709 -0.00022 0.00000 -0.01940 -0.01934 1.18775 D115 -0.56702 -0.00041 0.00000 -0.03779 -0.03769 -0.60471 D116 3.12105 -0.00021 0.00000 -0.00444 -0.00440 3.11665 D117 0.00087 0.00000 0.00000 -0.00024 -0.00024 0.00064 D118 -0.40146 -0.00013 0.00000 -0.00445 -0.00446 -0.40592 D119 1.37061 0.00006 0.00000 0.01425 0.01420 1.38481 D120 -2.31760 -0.00015 0.00000 -0.01921 -0.01920 -2.33680 D121 0.35178 0.00004 0.00000 0.00405 0.00406 0.35585 D122 -0.05055 -0.00009 0.00000 -0.00016 -0.00016 -0.05071 D123 1.72152 0.00010 0.00000 0.01854 0.01850 1.74002 D124 -1.96669 -0.00010 0.00000 -0.01492 -0.01490 -1.98159 D125 2.02593 0.00001 0.00000 -0.00190 -0.00190 2.02403 D126 1.62359 -0.00012 0.00000 -0.00611 -0.00612 1.61747 D127 -2.88752 0.00007 0.00000 0.01259 0.01254 -2.87498 D128 -0.29254 -0.00014 0.00000 -0.02088 -0.02086 -0.31341 D129 -0.80147 0.00035 0.00000 0.02329 0.02323 -0.77824 D130 -1.20381 0.00022 0.00000 0.01907 0.01901 -1.18480 D131 0.56827 0.00041 0.00000 0.03777 0.03767 0.60594 D132 -3.11994 0.00020 0.00000 0.00431 0.00426 -3.11568 Item Value Threshold Converged? Maximum Force 0.001010 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.048485 0.001800 NO RMS Displacement 0.008714 0.001200 NO Predicted change in Energy=-7.019373D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403503 -0.000473 0.305030 2 1 0 -1.768886 -0.001257 1.317018 3 6 0 -0.991544 -1.207968 -0.240688 4 6 0 -0.992225 1.207952 -0.239244 5 1 0 -0.857572 -1.280899 -1.304206 6 1 0 -1.310922 -2.124710 0.222511 7 1 0 -0.859439 1.282660 -1.302779 8 1 0 -1.311578 2.123779 0.225797 9 6 0 1.403496 -0.000091 -0.305122 10 1 0 1.771856 -0.000762 -1.316013 11 6 0 0.991387 -1.207640 0.240500 12 6 0 0.991404 1.208156 0.239061 13 1 0 0.856916 -1.279801 1.304035 14 1 0 1.312059 -2.124339 -0.221889 15 1 0 0.858010 1.282019 1.302606 16 1 0 1.311507 2.124125 -0.225176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075929 0.000000 3 C 1.387646 2.118221 0.000000 4 C 1.387687 2.118334 2.415920 0.000000 5 H 2.127715 3.055943 1.074401 2.710471 0.000000 6 H 2.127854 2.432432 1.075627 3.379559 1.802334 7 H 2.127789 3.055957 2.710851 1.074393 2.563560 8 H 2.127716 2.432215 3.379433 1.075634 3.760168 9 C 2.872548 3.563053 2.683158 2.683875 2.784074 10 H 3.565205 4.412449 3.201570 3.203212 2.924515 11 C 2.682707 3.198962 2.040480 3.162270 2.410422 12 C 2.683414 3.200604 3.162261 2.040480 3.463493 13 H 2.782838 2.920562 2.410007 3.462650 3.121281 14 H 3.487510 4.045730 2.479249 4.051442 2.567119 15 H 2.784669 2.923625 3.464483 2.409597 4.038222 16 H 3.488025 4.047769 4.050571 2.479264 4.178924 6 7 8 9 10 6 H 0.000000 7 H 3.760388 0.000000 8 H 4.248490 1.802347 0.000000 9 C 3.487187 2.785973 3.487740 0.000000 10 H 4.047436 2.927638 4.049497 1.075914 0.000000 11 C 2.478300 3.465380 4.049965 1.387700 2.118589 12 C 4.050800 2.410070 2.478360 1.387739 2.118690 13 H 2.565753 4.038262 4.177239 2.127391 3.055766 14 H 2.660361 4.182268 5.013023 2.127843 2.432714 15 H 4.180511 3.120523 2.564214 2.127475 3.055783 16 H 5.012999 2.565599 2.661570 2.127710 2.432487 11 12 13 14 15 11 C 0.000000 12 C 2.415797 0.000000 13 H 1.074429 2.709647 0.000000 14 H 1.075625 3.379470 1.802454 0.000000 15 H 2.710030 1.074420 2.561821 3.759457 0.000000 16 H 3.379348 1.075631 3.759236 4.248465 1.802477 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 -1.408037 -0.000402 0.282959 2 1 0 -1.789277 -0.001167 1.289081 3 6 0 -0.987623 -1.207920 -0.256221 4 6 0 -0.988188 1.208000 -0.254782 5 1 0 -0.836961 -1.280857 -1.317503 6 1 0 -1.314293 -2.124644 0.201900 7 1 0 -0.838702 1.282702 -1.316099 8 1 0 -1.314757 2.123845 0.205185 9 6 0 1.408203 -0.000181 -0.283010 10 1 0 1.792402 -0.000871 -1.287988 11 6 0 0.987502 -1.207707 0.256065 12 6 0 0.987680 1.208090 0.254633 13 1 0 0.836332 -1.279862 1.317356 14 1 0 1.315347 -2.124423 -0.201229 15 1 0 0.837595 1.281958 1.315951 16 1 0 1.315091 2.124041 -0.204515 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5783190 4.0034685 2.4587622 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.3596501659 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619204904 A.U. after 10 cycles Convg = 0.6399D-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 -0.001863983 0.000010175 0.000489879 2 1 -0.000217214 0.000006052 -0.000029636 3 6 0.001346605 0.000275691 0.000210797 4 6 0.001347147 -0.000290026 0.000195886 5 1 0.000302002 0.000097712 0.000244485 6 1 0.000572056 -0.000263581 0.000207409 7 1 0.000305291 -0.000109979 0.000236099 8 1 0.000573617 0.000272171 0.000183877 9 6 0.001940349 0.000012791 -0.000427000 10 1 0.000098449 0.000005005 -0.000006618 11 6 -0.001257622 0.000374825 -0.000195247 12 6 -0.001268371 -0.000387230 -0.000182646 13 1 -0.000322980 0.000041728 -0.000269421 14 1 -0.000618843 -0.000280759 -0.000211293 15 1 -0.000320315 -0.000054094 -0.000260465 16 1 -0.000616188 0.000289518 -0.000186106 ------------------------------------------------------------------- Cartesian Forces: Max 0.001940349 RMS 0.000607214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000359584 RMS 0.000121964 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 --- -0.02298 0.00670 0.01746 0.01888 0.02042 Eigenvalues --- 0.02405 0.03251 0.03719 0.03733 0.04006 Eigenvalues --- 0.04165 0.04189 0.04434 0.04885 0.04949 Eigenvalues --- 0.04972 0.05182 0.05763 0.05968 0.06133 Eigenvalues --- 0.06763 0.06792 0.06805 0.09607 0.10088 Eigenvalues --- 0.10425 0.10523 0.12735 0.24793 0.24986 Eigenvalues --- 0.25035 0.26266 0.27028 0.27570 0.28036 Eigenvalues --- 0.28280 0.31760 0.32355 0.32545 0.33113 Eigenvalues --- 0.36483 0.36487 Eigenvectors required to have negative eigenvalues: R17 R11 R25 R22 R19 1 -0.31369 0.31351 -0.23679 0.23647 -0.23609 R13 R24 R21 R18 R12 1 0.23579 -0.16370 0.16364 -0.16052 0.16047 RFO step: Lambda0=5.124314167D-12 Lambda=-1.60187330D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00391846 RMS(Int)= 0.00002280 Iteration 2 RMS(Cart)= 0.00001412 RMS(Int)= 0.00001574 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03321 0.00005 0.00000 0.00013 0.00013 2.03334 R2 2.62227 0.00019 0.00000 0.00278 0.00278 2.62505 R3 2.62235 0.00019 0.00000 0.00277 0.00277 2.62512 R4 5.06958 0.00017 0.00000 -0.02059 -0.02059 5.04899 R5 5.07092 0.00016 0.00000 -0.02077 -0.02077 5.05015 R6 5.25880 -0.00003 0.00000 -0.01610 -0.01608 5.24272 R7 5.26226 -0.00003 0.00000 -0.01647 -0.01645 5.24581 R8 2.03032 -0.00002 0.00000 0.00002 0.00001 2.03033 R9 2.03264 0.00022 0.00000 0.00040 0.00037 2.03301 R10 5.07043 0.00017 0.00000 -0.02090 -0.02090 5.04953 R11 3.85595 -0.00027 0.00000 -0.04059 -0.04060 3.81535 R12 4.55425 -0.00036 0.00000 -0.03183 -0.03183 4.52242 R13 4.68510 -0.00031 0.00000 -0.03430 -0.03430 4.65080 R14 2.03031 -0.00002 0.00000 0.00003 0.00001 2.03032 R15 2.03265 0.00022 0.00000 0.00039 0.00037 2.03302 R16 5.07179 0.00016 0.00000 -0.02109 -0.02109 5.05070 R17 3.85595 -0.00027 0.00000 -0.04059 -0.04060 3.81534 R18 4.55348 -0.00035 0.00000 -0.03165 -0.03165 4.52183 R19 4.68513 -0.00031 0.00000 -0.03429 -0.03428 4.65085 R20 5.26114 -0.00005 0.00000 -0.01706 -0.01704 5.24410 R21 4.55504 -0.00035 0.00000 -0.03210 -0.03210 4.52294 R22 4.68331 -0.00029 0.00000 -0.03367 -0.03366 4.64964 R23 5.26473 -0.00005 0.00000 -0.01751 -0.01749 5.24724 R24 4.55437 -0.00035 0.00000 -0.03199 -0.03198 4.52239 R25 4.68342 -0.00029 0.00000 -0.03371 -0.03371 4.64971 R26 2.03318 0.00004 0.00000 0.00011 0.00011 2.03329 R27 2.62237 0.00017 0.00000 0.00272 0.00272 2.62509 R28 2.62245 0.00017 0.00000 0.00271 0.00271 2.62515 R29 2.03038 -0.00002 0.00000 0.00000 -0.00001 2.03036 R30 2.03264 0.00023 0.00000 0.00042 0.00039 2.03303 R31 2.03036 -0.00002 0.00000 0.00001 0.00000 2.03035 R32 2.03265 0.00023 0.00000 0.00042 0.00039 2.03304 A1 2.06018 0.00009 0.00000 0.00037 0.00036 2.06054 A2 2.06030 0.00009 0.00000 0.00036 0.00035 2.06066 A3 1.90229 0.00009 0.00000 0.00201 0.00201 1.90431 A4 1.90343 0.00009 0.00000 0.00186 0.00186 1.90530 A5 1.50861 0.00009 0.00000 0.00071 0.00072 1.50933 A6 1.50994 0.00009 0.00000 0.00054 0.00054 1.51049 A7 2.11242 -0.00025 0.00000 -0.00457 -0.00463 2.10779 A8 1.68837 -0.00019 0.00000 -0.00445 -0.00445 1.68392 A9 1.87606 -0.00017 0.00000 -0.00486 -0.00487 1.87119 A10 1.68891 -0.00019 0.00000 -0.00452 -0.00453 1.68438 A11 1.87590 -0.00016 0.00000 -0.00483 -0.00484 1.87107 A12 0.93397 -0.00004 0.00000 0.00386 0.00386 0.93783 A13 1.03661 -0.00002 0.00000 0.00379 0.00379 1.04040 A14 1.03671 -0.00002 0.00000 0.00379 0.00378 1.04050 A15 0.95630 0.00001 0.00000 0.00289 0.00289 0.95919 A16 2.07759 0.00004 0.00000 -0.00265 -0.00267 2.07491 A17 2.07617 -0.00007 0.00000 -0.00136 -0.00139 2.07478 A18 1.45324 0.00019 0.00000 0.00443 0.00443 1.45768 A19 2.20743 0.00024 0.00000 0.00985 0.00989 2.21732 A20 1.98826 0.00004 0.00000 -0.00198 -0.00200 1.98626 A21 2.13744 -0.00002 0.00000 0.00578 0.00580 2.14324 A22 1.43695 -0.00009 0.00000 0.00102 0.00100 1.43796 A23 2.29036 -0.00010 0.00000 0.00404 0.00404 2.29440 A24 1.49705 -0.00012 0.00000 0.00017 0.00016 1.49720 A25 1.52839 -0.00016 0.00000 -0.00117 -0.00118 1.52720 A26 0.85552 0.00006 0.00000 0.00470 0.00471 0.86024 A27 0.84623 0.00007 0.00000 0.00515 0.00516 0.85140 A28 0.75462 0.00010 0.00000 0.00520 0.00523 0.75985 A29 2.07766 0.00003 0.00000 -0.00267 -0.00268 2.07497 A30 2.07588 -0.00007 0.00000 -0.00133 -0.00136 2.07452 A31 1.45274 0.00019 0.00000 0.00450 0.00451 1.45725 A32 2.20802 0.00023 0.00000 0.00978 0.00981 2.21783 A33 1.98828 0.00004 0.00000 -0.00198 -0.00200 1.98628 A34 2.13693 -0.00002 0.00000 0.00585 0.00587 2.14280 A35 1.43546 -0.00009 0.00000 0.00122 0.00121 1.43667 A36 2.29011 -0.00010 0.00000 0.00406 0.00406 2.29417 A37 1.49589 -0.00012 0.00000 0.00030 0.00029 1.49618 A38 1.52958 -0.00017 0.00000 -0.00134 -0.00135 1.52823 A39 0.85545 0.00006 0.00000 0.00470 0.00471 0.86017 A40 0.84602 0.00007 0.00000 0.00517 0.00519 0.85121 A41 0.75469 0.00010 0.00000 0.00519 0.00521 0.75990 A42 0.93385 -0.00003 0.00000 0.00394 0.00393 0.93778 A43 1.03658 -0.00002 0.00000 0.00381 0.00381 1.04039 A44 1.90486 0.00007 0.00000 0.00141 0.00142 1.90628 A45 1.68853 -0.00019 0.00000 -0.00437 -0.00438 1.68415 A46 1.03670 -0.00002 0.00000 0.00380 0.00379 1.04049 A47 1.90599 0.00007 0.00000 0.00127 0.00127 1.90727 A48 1.68800 -0.00019 0.00000 -0.00430 -0.00431 1.68369 A49 0.95653 -0.00001 0.00000 0.00278 0.00278 0.95931 A50 1.51136 0.00007 0.00000 0.00005 0.00005 1.51141 A51 1.87559 -0.00017 0.00000 -0.00471 -0.00472 1.87087 A52 1.51269 0.00007 0.00000 -0.00012 -0.00011 1.51257 A53 1.87574 -0.00017 0.00000 -0.00474 -0.00474 1.87099 A54 2.06071 0.00009 0.00000 0.00029 0.00028 2.06100 A55 2.06082 0.00009 0.00000 0.00030 0.00029 2.06111 A56 2.11211 -0.00025 0.00000 -0.00453 -0.00459 2.10752 A57 0.85571 0.00005 0.00000 0.00460 0.00461 0.86032 A58 0.84647 0.00007 0.00000 0.00506 0.00508 0.85154 A59 1.45353 0.00019 0.00000 0.00433 0.00433 1.45786 A60 2.29158 -0.00012 0.00000 0.00361 0.00361 2.29519 A61 0.75467 0.00010 0.00000 0.00523 0.00525 0.75993 A62 2.13685 -0.00003 0.00000 0.00598 0.00600 2.14285 A63 1.49803 -0.00012 0.00000 -0.00011 -0.00012 1.49790 A64 2.20810 0.00024 0.00000 0.00962 0.00965 2.21776 A65 1.43646 -0.00011 0.00000 0.00112 0.00110 1.43756 A66 1.52925 -0.00018 0.00000 -0.00149 -0.00150 1.52776 A67 2.07694 0.00008 0.00000 -0.00227 -0.00229 2.07465 A68 2.07608 -0.00006 0.00000 -0.00131 -0.00133 2.07474 A69 1.98842 0.00001 0.00000 -0.00222 -0.00224 1.98619 A70 0.85563 0.00005 0.00000 0.00460 0.00462 0.86025 A71 0.84625 0.00007 0.00000 0.00509 0.00510 0.85135 A72 1.45304 0.00019 0.00000 0.00439 0.00440 1.45744 A73 2.29130 -0.00012 0.00000 0.00366 0.00366 2.29496 A74 0.75472 0.00010 0.00000 0.00522 0.00525 0.75997 A75 2.13625 -0.00003 0.00000 0.00610 0.00612 2.14238 A76 1.49683 -0.00012 0.00000 0.00005 0.00004 1.49687 A77 2.20869 0.00024 0.00000 0.00955 0.00958 2.21827 A78 1.43491 -0.00011 0.00000 0.00136 0.00134 1.43625 A79 1.53040 -0.00018 0.00000 -0.00162 -0.00163 1.52877 A80 2.07703 0.00007 0.00000 -0.00230 -0.00232 2.07471 A81 2.07579 -0.00006 0.00000 -0.00128 -0.00130 2.07449 A82 1.98847 0.00001 0.00000 -0.00223 -0.00225 1.98622 D1 2.87872 0.00000 0.00000 -0.00415 -0.00415 2.87457 D2 0.31588 -0.00004 0.00000 0.00763 0.00763 0.32352 D3 -2.02069 -0.00001 0.00000 0.00038 0.00039 -2.02031 D4 -1.61121 0.00007 0.00000 0.00223 0.00223 -1.60898 D5 -0.60472 -0.00020 0.00000 -0.01667 -0.01664 -0.62136 D6 3.11563 -0.00024 0.00000 -0.00489 -0.00486 3.11078 D7 0.77905 -0.00021 0.00000 -0.01213 -0.01210 0.76695 D8 1.18853 -0.00013 0.00000 -0.01029 -0.01026 1.17827 D9 -1.38313 0.00001 0.00000 -0.00466 -0.00466 -1.38780 D10 2.33721 -0.00003 0.00000 0.00712 0.00712 2.34434 D11 0.00064 0.00000 0.00000 -0.00013 -0.00013 0.00051 D12 0.41012 0.00008 0.00000 0.00172 0.00172 0.41183 D13 -1.73794 0.00005 0.00000 -0.00612 -0.00612 -1.74405 D14 1.98241 0.00001 0.00000 0.00567 0.00567 1.98808 D15 -0.35417 0.00003 0.00000 -0.00158 -0.00158 -0.35575 D16 0.05531 0.00012 0.00000 0.00027 0.00026 0.05558 D17 -2.87745 0.00000 0.00000 0.00401 0.00400 -2.87345 D18 -0.31497 0.00004 0.00000 -0.00773 -0.00774 -0.32271 D19 2.02088 0.00001 0.00000 -0.00041 -0.00042 2.02046 D20 1.61414 -0.00008 0.00000 -0.00259 -0.00260 1.61155 D21 0.60601 0.00020 0.00000 0.01652 0.01649 0.62250 D22 -3.11470 0.00024 0.00000 0.00478 0.00475 -3.10995 D23 -0.77885 0.00021 0.00000 0.01210 0.01207 -0.76677 D24 -1.18558 0.00012 0.00000 0.00992 0.00989 -1.17569 D25 1.38538 -0.00002 0.00000 0.00439 0.00439 1.38976 D26 -2.33534 0.00002 0.00000 -0.00735 -0.00735 -2.34269 D27 0.00052 0.00000 0.00000 -0.00003 -0.00003 0.00049 D28 -0.40622 -0.00009 0.00000 -0.00221 -0.00221 -0.40843 D29 1.74084 -0.00005 0.00000 0.00575 0.00575 1.74659 D30 -1.97988 -0.00001 0.00000 -0.00599 -0.00599 -1.98586 D31 0.35597 -0.00004 0.00000 0.00133 0.00134 0.35731 D32 -0.05076 -0.00013 0.00000 -0.00085 -0.00085 -0.05160 D33 2.46273 0.00004 0.00000 0.00037 0.00037 2.46309 D34 1.43872 -0.00005 0.00000 -0.00229 -0.00231 1.43640 D35 -2.14413 -0.00004 0.00000 0.00113 0.00114 -2.14299 D36 1.99155 -0.00009 0.00000 -0.00280 -0.00281 1.98874 D37 -1.67733 0.00008 0.00000 -0.00069 -0.00071 -1.67803 D38 -2.70134 -0.00001 0.00000 -0.00336 -0.00339 -2.70473 D39 -0.00100 0.00000 0.00000 0.00006 0.00006 -0.00093 D40 -2.14850 -0.00005 0.00000 -0.00387 -0.00388 -2.15238 D41 -2.07380 0.00008 0.00000 0.00217 0.00218 -2.07162 D42 -3.09781 -0.00001 0.00000 -0.00049 -0.00050 -3.09832 D43 -0.39747 0.00000 0.00000 0.00293 0.00295 -0.39452 D44 -2.54498 -0.00005 0.00000 -0.00100 -0.00100 -2.54597 D45 -2.53173 0.00009 0.00000 0.00163 0.00163 -2.53010 D46 2.72744 0.00000 0.00000 -0.00103 -0.00105 2.72640 D47 -0.85540 0.00001 0.00000 0.00239 0.00240 -0.85300 D48 -3.00290 -0.00004 0.00000 -0.00154 -0.00154 -3.00445 D49 -2.46204 -0.00004 0.00000 -0.00046 -0.00045 -2.46250 D50 -1.43782 0.00005 0.00000 0.00218 0.00221 -1.43562 D51 2.14192 0.00004 0.00000 -0.00083 -0.00084 2.14108 D52 -1.99476 0.00009 0.00000 0.00322 0.00322 -1.99154 D53 1.67799 -0.00008 0.00000 0.00062 0.00063 1.67863 D54 2.70222 0.00001 0.00000 0.00326 0.00329 2.70551 D55 -0.00123 0.00000 0.00000 0.00025 0.00025 -0.00098 D56 2.14528 0.00005 0.00000 0.00429 0.00431 2.14959 D57 2.07671 -0.00009 0.00000 -0.00257 -0.00257 2.07414 D58 3.10093 0.00000 0.00000 0.00007 0.00009 3.10102 D59 0.39749 0.00000 0.00000 -0.00294 -0.00295 0.39453 D60 2.54399 0.00005 0.00000 0.00111 0.00110 2.54510 D61 2.53487 -0.00009 0.00000 -0.00205 -0.00205 2.53282 D62 -2.72409 0.00000 0.00000 0.00059 0.00061 -2.72348 D63 0.85565 -0.00001 0.00000 -0.00242 -0.00243 0.85321 D64 3.00216 0.00004 0.00000 0.00162 0.00162 3.00378 D65 -0.39760 0.00000 0.00000 0.00304 0.00306 -0.39455 D66 -0.85531 0.00000 0.00000 0.00240 0.00242 -0.85289 D67 -2.14569 -0.00003 0.00000 0.00154 0.00155 -2.14414 D68 -0.00123 0.00000 0.00000 0.00025 0.00025 -0.00098 D69 -2.54443 -0.00004 0.00000 -0.00108 -0.00108 -2.54551 D70 -3.00214 -0.00004 0.00000 -0.00171 -0.00171 -3.00385 D71 1.99067 -0.00007 0.00000 -0.00258 -0.00258 1.98809 D72 -2.14806 -0.00004 0.00000 -0.00387 -0.00388 -2.15194 D73 -2.07328 0.00007 0.00000 0.00198 0.00199 -2.07129 D74 -2.53099 0.00007 0.00000 0.00135 0.00135 -2.52964 D75 2.46181 0.00004 0.00000 0.00048 0.00048 2.46230 D76 -1.67691 0.00007 0.00000 -0.00080 -0.00082 -1.67773 D77 -3.09742 -0.00001 0.00000 -0.00055 -0.00056 -3.09799 D78 2.72805 -0.00001 0.00000 -0.00118 -0.00120 2.72685 D79 1.43767 -0.00004 0.00000 -0.00205 -0.00207 1.43560 D80 -2.70105 -0.00001 0.00000 -0.00334 -0.00337 -2.70442 D81 2.02460 0.00011 0.00000 0.00251 0.00251 2.02711 D82 0.39762 0.00000 0.00000 -0.00304 -0.00306 0.39456 D83 0.85557 0.00000 0.00000 -0.00244 -0.00245 0.85311 D84 2.14350 0.00003 0.00000 -0.00126 -0.00127 2.14223 D85 -0.00100 0.00000 0.00000 0.00006 0.00006 -0.00093 D86 2.54344 0.00005 0.00000 0.00119 0.00119 2.54463 D87 3.00139 0.00004 0.00000 0.00179 0.00179 3.00318 D88 -1.99386 0.00008 0.00000 0.00297 0.00298 -1.99088 D89 2.14483 0.00005 0.00000 0.00429 0.00431 2.14914 D90 2.07617 -0.00008 0.00000 -0.00237 -0.00237 2.07380 D91 2.53412 -0.00008 0.00000 -0.00176 -0.00177 2.53236 D92 -2.46113 -0.00004 0.00000 -0.00058 -0.00058 -2.46171 D93 1.67756 -0.00007 0.00000 0.00074 0.00075 1.67831 D94 3.10055 0.00001 0.00000 0.00013 0.00015 3.10069 D95 -2.72469 0.00001 0.00000 0.00073 0.00075 -2.72394 D96 -1.43675 0.00004 0.00000 0.00192 0.00194 -1.43482 D97 2.70194 0.00001 0.00000 0.00324 0.00327 2.70520 D98 -2.02206 -0.00012 0.00000 -0.00286 -0.00286 -2.02492 D99 0.90914 -0.00012 0.00000 -0.00562 -0.00564 0.90350 D100 -0.91133 0.00012 0.00000 0.00593 0.00594 -0.90539 D101 0.00052 0.00000 0.00000 -0.00003 -0.00003 0.00049 D102 0.40982 0.00009 0.00000 0.00186 0.00186 0.41168 D103 -1.38264 0.00001 0.00000 -0.00482 -0.00482 -1.38746 D104 2.33872 -0.00004 0.00000 0.00666 0.00666 2.34538 D105 -0.35404 0.00003 0.00000 -0.00159 -0.00159 -0.35563 D106 0.05527 0.00012 0.00000 0.00031 0.00030 0.05557 D107 -1.73719 0.00004 0.00000 -0.00638 -0.00638 -1.74357 D108 1.98417 -0.00001 0.00000 0.00510 0.00510 1.98927 D109 -2.02385 0.00001 0.00000 0.00113 0.00113 -2.02272 D110 -1.61454 0.00010 0.00000 0.00302 0.00302 -1.61152 D111 2.87619 0.00002 0.00000 -0.00366 -0.00366 2.87253 D112 0.31436 -0.00003 0.00000 0.00782 0.00782 0.32218 D113 0.77844 -0.00021 0.00000 -0.01182 -0.01179 0.76666 D114 1.18775 -0.00012 0.00000 -0.00992 -0.00990 1.17785 D115 -0.60471 -0.00020 0.00000 -0.01661 -0.01658 -0.62129 D116 3.11665 -0.00025 0.00000 -0.00513 -0.00510 3.11155 D117 0.00064 0.00000 0.00000 -0.00013 -0.00013 0.00051 D118 -0.40592 -0.00010 0.00000 -0.00235 -0.00235 -0.40827 D119 1.38481 -0.00001 0.00000 0.00459 0.00458 1.38939 D120 -2.33680 0.00003 0.00000 -0.00692 -0.00692 -2.34372 D121 0.35585 -0.00003 0.00000 0.00134 0.00134 0.35719 D122 -0.05071 -0.00013 0.00000 -0.00088 -0.00088 -0.05160 D123 1.74002 -0.00004 0.00000 0.00605 0.00605 1.74607 D124 -1.98159 0.00001 0.00000 -0.00545 -0.00545 -1.98704 D125 2.02403 -0.00001 0.00000 -0.00116 -0.00116 2.02287 D126 1.61747 -0.00010 0.00000 -0.00338 -0.00339 1.61408 D127 -2.87498 -0.00002 0.00000 0.00355 0.00355 -2.87143 D128 -0.31341 0.00003 0.00000 -0.00795 -0.00796 -0.32136 D129 -0.77824 0.00021 0.00000 0.01179 0.01176 -0.76648 D130 -1.18480 0.00012 0.00000 0.00956 0.00954 -1.17526 D131 0.60594 0.00020 0.00000 0.01650 0.01647 0.62241 D132 -3.11568 0.00025 0.00000 0.00500 0.00496 -3.11071 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.019744 0.001800 NO RMS Displacement 0.003919 0.001200 NO Predicted change in Energy=-8.153867D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.401544 -0.000431 0.305999 2 1 0 -1.767787 -0.001118 1.317747 3 6 0 -0.981142 -1.207672 -0.237579 4 6 0 -0.981776 1.207629 -0.236336 5 1 0 -0.850399 -1.280246 -1.301527 6 1 0 -1.301751 -2.124992 0.224082 7 1 0 -0.852085 1.281750 -1.300301 8 1 0 -1.302389 2.124142 0.226933 9 6 0 1.401513 -0.000040 -0.306076 10 1 0 1.770015 -0.000624 -1.316976 11 6 0 0.981163 -1.207324 0.237499 12 6 0 0.981126 1.207825 0.236260 13 1 0 0.850102 -1.279521 1.301451 14 1 0 1.302716 -2.124628 -0.223557 15 1 0 0.851048 1.281490 1.300227 16 1 0 1.302158 2.124508 -0.226404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075996 0.000000 3 C 1.389117 2.119816 0.000000 4 C 1.389151 2.119919 2.415301 0.000000 5 H 2.127399 3.055874 1.074405 2.709505 0.000000 6 H 2.128480 2.433954 1.075824 3.379457 1.801331 7 H 2.127462 3.055886 2.709844 1.074400 2.561998 8 H 2.128355 2.433763 3.379343 1.075829 3.759036 9 C 2.869105 3.561076 2.672098 2.672713 2.775059 10 H 3.562700 4.411101 3.192323 3.193746 2.916203 11 C 2.671811 3.190391 2.018995 3.147959 2.393436 12 C 2.672426 3.191814 3.147958 2.018993 3.451053 13 H 2.774329 2.913404 2.393162 3.450577 3.109211 14 H 3.479319 4.038923 2.461099 4.040174 2.551646 15 H 2.775965 2.916108 3.452201 2.392849 4.028217 16 H 3.479773 4.040699 4.039431 2.461122 4.169141 6 7 8 9 10 6 H 0.000000 7 H 3.759233 0.000000 8 H 4.249135 1.801345 0.000000 9 C 3.479097 2.776719 3.479560 0.000000 10 H 4.040240 2.918933 4.042023 1.075970 0.000000 11 C 2.460486 3.452697 4.038983 1.389137 2.120095 12 C 4.039721 2.393145 2.460521 1.389170 2.120197 13 H 2.550689 4.028233 4.168060 2.127268 3.055811 14 H 2.642655 4.172045 5.004154 2.128484 2.434199 15 H 4.170941 3.108602 2.549374 2.127332 3.055825 16 H 5.004151 2.550344 2.643706 2.128362 2.434013 11 12 13 14 15 11 C 0.000000 12 C 2.415149 0.000000 13 H 1.074422 2.709002 0.000000 14 H 1.075833 3.379364 1.801309 0.000000 15 H 2.709338 1.074417 2.561012 3.758665 0.000000 16 H 3.379252 1.075837 3.758472 4.249137 1.801327 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 -1.407214 -0.000285 0.278502 2 1 0 -1.793191 -0.000931 1.282888 3 6 0 -0.976391 -1.207574 -0.256746 4 6 0 -0.976773 1.207727 -0.255510 5 1 0 -0.824856 -1.280164 -1.317931 6 1 0 -1.306080 -2.124857 0.198549 7 1 0 -0.826272 1.281833 -1.316732 8 1 0 -1.306287 2.124277 0.201398 9 6 0 1.407286 -0.000216 -0.278590 10 1 0 1.795505 -0.000841 -1.282083 11 6 0 0.976239 -1.207451 0.256651 12 6 0 0.976502 1.207698 0.255416 13 1 0 0.824369 -1.279634 1.317833 14 1 0 1.306649 -2.124792 -0.198026 15 1 0 0.825632 1.281378 1.316633 16 1 0 1.306634 2.124344 -0.200873 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5830078 4.0464754 2.4744498 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.8248111815 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619292058 A.U. after 9 cycles Convg = 0.8984D-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 -0.001252755 0.000006540 0.000458981 2 1 -0.000256702 0.000005645 -0.000116212 3 6 -0.000123273 0.000505344 -0.000215635 4 6 -0.000119985 -0.000515917 -0.000227343 5 1 0.000050157 0.000010748 0.000097889 6 1 0.000410319 -0.000219716 0.000165197 7 1 0.000053408 -0.000021445 0.000092187 8 1 0.000410452 0.000228186 0.000144326 9 6 0.001329929 0.000006915 -0.000368487 10 1 0.000163006 0.000005777 0.000080894 11 6 0.000178984 0.000523752 0.000214080 12 6 0.000172123 -0.000533793 0.000225141 13 1 -0.000066927 -0.000002517 -0.000111909 14 1 -0.000440940 -0.000222125 -0.000177189 15 1 -0.000067905 -0.000007902 -0.000106078 16 1 -0.000439889 0.000230509 -0.000155841 ------------------------------------------------------------------- Cartesian Forces: Max 0.001329929 RMS 0.000360911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000206332 RMS 0.000081852 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 --- -0.02289 0.00740 0.01740 0.01892 0.02039 Eigenvalues --- 0.02390 0.03235 0.03704 0.03712 0.04013 Eigenvalues --- 0.04158 0.04191 0.04426 0.04871 0.04954 Eigenvalues --- 0.04970 0.05184 0.05788 0.05983 0.06119 Eigenvalues --- 0.06774 0.06823 0.06833 0.09632 0.10114 Eigenvalues --- 0.10451 0.10544 0.12777 0.24741 0.24928 Eigenvalues --- 0.24973 0.26203 0.26943 0.27501 0.27955 Eigenvalues --- 0.28210 0.31689 0.32311 0.32461 0.33058 Eigenvalues --- 0.36483 0.36487 Eigenvectors required to have negative eigenvalues: R17 R11 R25 R22 R19 1 -0.31405 0.31387 -0.23655 0.23623 -0.23584 R13 R24 R21 R18 R12 1 0.23553 -0.16362 0.16356 -0.16047 0.16042 RFO step: Lambda0=5.121059826D-13 Lambda=-1.70766160D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070195 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 -0.00002 0.00000 -0.00006 -0.00006 2.03328 R2 2.62505 -0.00003 0.00000 0.00032 0.00032 2.62537 R3 2.62512 -0.00003 0.00000 0.00032 0.00032 2.62543 R4 5.04899 0.00021 0.00000 0.00161 0.00161 5.05060 R5 5.05015 0.00020 0.00000 0.00150 0.00150 5.05165 R6 5.24272 0.00005 0.00000 -0.00017 -0.00017 5.24255 R7 5.24581 0.00005 0.00000 -0.00047 -0.00047 5.24535 R8 2.03033 -0.00005 0.00000 -0.00016 -0.00015 2.03018 R9 2.03301 0.00011 0.00000 0.00013 0.00013 2.03314 R10 5.04953 0.00021 0.00000 0.00155 0.00155 5.05108 R11 3.81535 0.00007 0.00000 -0.00153 -0.00153 3.81382 R12 4.52242 -0.00008 0.00000 -0.00299 -0.00299 4.51943 R13 4.65080 -0.00006 0.00000 -0.00353 -0.00353 4.64728 R14 2.03032 -0.00005 0.00000 -0.00015 -0.00015 2.03017 R15 2.03302 0.00011 0.00000 0.00013 0.00013 2.03315 R16 5.05070 0.00020 0.00000 0.00144 0.00144 5.05213 R17 3.81534 0.00007 0.00000 -0.00154 -0.00154 3.81381 R18 4.52183 -0.00008 0.00000 -0.00295 -0.00295 4.51888 R19 4.65085 -0.00006 0.00000 -0.00354 -0.00354 4.64731 R20 5.24410 0.00004 0.00000 -0.00026 -0.00026 5.24384 R21 4.52294 -0.00008 0.00000 -0.00290 -0.00290 4.52004 R22 4.64964 -0.00005 0.00000 -0.00329 -0.00329 4.64636 R23 5.24724 0.00004 0.00000 -0.00057 -0.00057 5.24667 R24 4.52239 -0.00007 0.00000 -0.00288 -0.00288 4.51951 R25 4.64971 -0.00005 0.00000 -0.00331 -0.00331 4.64640 R26 2.03329 -0.00002 0.00000 -0.00006 -0.00006 2.03323 R27 2.62509 -0.00005 0.00000 0.00031 0.00031 2.62540 R28 2.62515 -0.00005 0.00000 0.00030 0.00030 2.62545 R29 2.03036 -0.00005 0.00000 -0.00016 -0.00016 2.03020 R30 2.03303 0.00012 0.00000 0.00013 0.00013 2.03316 R31 2.03035 -0.00005 0.00000 -0.00016 -0.00016 2.03019 R32 2.03304 0.00012 0.00000 0.00013 0.00013 2.03316 A1 2.06054 0.00008 0.00000 0.00048 0.00048 2.06102 A2 2.06066 0.00008 0.00000 0.00047 0.00047 2.06113 A3 1.90431 0.00007 0.00000 0.00095 0.00095 1.90526 A4 1.90530 0.00007 0.00000 0.00086 0.00086 1.90616 A5 1.50933 0.00009 0.00000 0.00100 0.00100 1.51033 A6 1.51049 0.00009 0.00000 0.00090 0.00090 1.51139 A7 2.10779 -0.00020 0.00000 -0.00151 -0.00152 2.10628 A8 1.68392 -0.00017 0.00000 -0.00160 -0.00160 1.68232 A9 1.87119 -0.00014 0.00000 -0.00158 -0.00158 1.86962 A10 1.68438 -0.00017 0.00000 -0.00165 -0.00165 1.68273 A11 1.87107 -0.00014 0.00000 -0.00157 -0.00157 1.86950 A12 0.93783 -0.00012 0.00000 -0.00061 -0.00061 0.93722 A13 1.04040 -0.00009 0.00000 -0.00047 -0.00047 1.03993 A14 1.04050 -0.00009 0.00000 -0.00048 -0.00048 1.04002 A15 0.95919 -0.00006 0.00000 -0.00035 -0.00036 0.95883 A16 2.07491 0.00007 0.00000 -0.00011 -0.00011 2.07480 A17 2.07478 -0.00005 0.00000 0.00041 0.00042 2.07519 A18 1.45768 0.00016 0.00000 0.00160 0.00160 1.45928 A19 2.21732 0.00013 0.00000 0.00193 0.00193 2.21924 A20 1.98626 0.00002 0.00000 0.00001 0.00001 1.98627 A21 2.14324 -0.00007 0.00000 -0.00049 -0.00049 2.14275 A22 1.43796 -0.00008 0.00000 -0.00076 -0.00076 1.43720 A23 2.29440 -0.00015 0.00000 -0.00146 -0.00147 2.29293 A24 1.49720 -0.00011 0.00000 -0.00102 -0.00102 1.49619 A25 1.52720 -0.00013 0.00000 -0.00190 -0.00190 1.52530 A26 0.86024 -0.00001 0.00000 0.00006 0.00006 0.86030 A27 0.85140 -0.00002 0.00000 0.00029 0.00029 0.85169 A28 0.75985 0.00003 0.00000 0.00056 0.00056 0.76041 A29 2.07497 0.00007 0.00000 -0.00012 -0.00012 2.07486 A30 2.07452 -0.00005 0.00000 0.00045 0.00045 2.07497 A31 1.45725 0.00017 0.00000 0.00164 0.00164 1.45889 A32 2.21783 0.00013 0.00000 0.00188 0.00188 2.21972 A33 1.98628 0.00002 0.00000 0.00001 0.00001 1.98629 A34 2.14280 -0.00006 0.00000 -0.00046 -0.00046 2.14234 A35 1.43667 -0.00008 0.00000 -0.00065 -0.00065 1.43602 A36 2.29417 -0.00015 0.00000 -0.00145 -0.00145 2.29272 A37 1.49618 -0.00010 0.00000 -0.00093 -0.00093 1.49525 A38 1.52823 -0.00013 0.00000 -0.00200 -0.00201 1.52622 A39 0.86017 -0.00001 0.00000 0.00007 0.00007 0.86024 A40 0.85121 -0.00002 0.00000 0.00031 0.00031 0.85152 A41 0.75990 0.00003 0.00000 0.00056 0.00056 0.76046 A42 0.93778 -0.00011 0.00000 -0.00061 -0.00061 0.93717 A43 1.04039 -0.00009 0.00000 -0.00053 -0.00053 1.03985 A44 1.90628 0.00006 0.00000 0.00065 0.00065 1.90693 A45 1.68415 -0.00017 0.00000 -0.00162 -0.00162 1.68253 A46 1.04049 -0.00009 0.00000 -0.00054 -0.00055 1.03995 A47 1.90727 0.00005 0.00000 0.00057 0.00057 1.90783 A48 1.68369 -0.00016 0.00000 -0.00158 -0.00158 1.68212 A49 0.95931 -0.00007 0.00000 -0.00049 -0.00049 0.95882 A50 1.51141 0.00007 0.00000 0.00070 0.00070 1.51211 A51 1.87087 -0.00014 0.00000 -0.00161 -0.00161 1.86926 A52 1.51257 0.00007 0.00000 0.00060 0.00060 1.51317 A53 1.87099 -0.00014 0.00000 -0.00161 -0.00161 1.86938 A54 2.06100 0.00008 0.00000 0.00038 0.00038 2.06138 A55 2.06111 0.00008 0.00000 0.00038 0.00038 2.06149 A56 2.10752 -0.00020 0.00000 -0.00143 -0.00143 2.10609 A57 0.86032 -0.00002 0.00000 0.00002 0.00002 0.86034 A58 0.85154 -0.00002 0.00000 0.00026 0.00026 0.85181 A59 1.45786 0.00017 0.00000 0.00158 0.00158 1.45945 A60 2.29519 -0.00016 0.00000 -0.00162 -0.00162 2.29357 A61 0.75993 0.00003 0.00000 0.00054 0.00054 0.76047 A62 2.14285 -0.00007 0.00000 -0.00055 -0.00055 2.14230 A63 1.49790 -0.00011 0.00000 -0.00112 -0.00112 1.49678 A64 2.21776 0.00013 0.00000 0.00186 0.00186 2.21962 A65 1.43756 -0.00009 0.00000 -0.00080 -0.00080 1.43676 A66 1.52776 -0.00014 0.00000 -0.00202 -0.00202 1.52574 A67 2.07465 0.00010 0.00000 0.00002 0.00002 2.07467 A68 2.07474 -0.00005 0.00000 0.00043 0.00043 2.07518 A69 1.98619 0.00000 0.00000 -0.00001 -0.00001 1.98617 A70 0.86025 -0.00002 0.00000 0.00003 0.00003 0.86028 A71 0.85135 -0.00002 0.00000 0.00029 0.00029 0.85164 A72 1.45744 0.00017 0.00000 0.00162 0.00162 1.45906 A73 2.29496 -0.00016 0.00000 -0.00159 -0.00160 2.29336 A74 0.75997 0.00003 0.00000 0.00054 0.00054 0.76051 A75 2.14238 -0.00007 0.00000 -0.00050 -0.00050 2.14188 A76 1.49687 -0.00011 0.00000 -0.00103 -0.00103 1.49584 A77 2.21827 0.00013 0.00000 0.00182 0.00182 2.22009 A78 1.43625 -0.00009 0.00000 -0.00069 -0.00069 1.43556 A79 1.52877 -0.00014 0.00000 -0.00211 -0.00211 1.52666 A80 2.07471 0.00009 0.00000 0.00001 0.00001 2.07472 A81 2.07449 -0.00005 0.00000 0.00046 0.00046 2.07495 A82 1.98622 0.00000 0.00000 -0.00002 -0.00002 1.98620 D1 2.87457 -0.00001 0.00000 -0.00017 -0.00017 2.87440 D2 0.32352 -0.00010 0.00000 -0.00075 -0.00075 0.32277 D3 -2.02031 -0.00001 0.00000 -0.00020 -0.00020 -2.02051 D4 -1.60898 0.00004 0.00000 0.00005 0.00005 -1.60893 D5 -0.62136 -0.00009 0.00000 -0.00184 -0.00184 -0.62320 D6 3.11078 -0.00018 0.00000 -0.00242 -0.00242 3.10836 D7 0.76695 -0.00009 0.00000 -0.00187 -0.00187 0.76508 D8 1.17827 -0.00005 0.00000 -0.00162 -0.00162 1.17666 D9 -1.38780 0.00000 0.00000 0.00000 0.00000 -1.38780 D10 2.34434 -0.00009 0.00000 -0.00058 -0.00058 2.34376 D11 0.00051 0.00000 0.00000 -0.00003 -0.00003 0.00048 D12 0.41183 0.00004 0.00000 0.00022 0.00022 0.41206 D13 -1.74405 0.00005 0.00000 0.00018 0.00018 -1.74388 D14 1.98808 -0.00004 0.00000 -0.00040 -0.00040 1.98768 D15 -0.35575 0.00005 0.00000 0.00015 0.00015 -0.35560 D16 0.05558 0.00009 0.00000 0.00040 0.00040 0.05598 D17 -2.87345 0.00001 0.00000 0.00006 0.00006 -2.87339 D18 -0.32271 0.00010 0.00000 0.00068 0.00067 -0.32204 D19 2.02046 0.00001 0.00000 0.00018 0.00018 2.02064 D20 1.61155 -0.00004 0.00000 -0.00029 -0.00029 1.61126 D21 0.62250 0.00009 0.00000 0.00173 0.00172 0.62423 D22 -3.10995 0.00018 0.00000 0.00234 0.00234 -3.10760 D23 -0.76677 0.00009 0.00000 0.00185 0.00185 -0.76492 D24 -1.17569 0.00004 0.00000 0.00138 0.00138 -1.17431 D25 1.38976 0.00000 0.00000 -0.00019 -0.00019 1.38957 D26 -2.34269 0.00009 0.00000 0.00043 0.00043 -2.34226 D27 0.00049 0.00000 0.00000 -0.00006 -0.00006 0.00042 D28 -0.40843 -0.00005 0.00000 -0.00053 -0.00053 -0.40896 D29 1.74659 -0.00005 0.00000 -0.00042 -0.00042 1.74617 D30 -1.98586 0.00004 0.00000 0.00020 0.00020 -1.98567 D31 0.35731 -0.00005 0.00000 -0.00029 -0.00029 0.35702 D32 -0.05160 -0.00010 0.00000 -0.00077 -0.00077 -0.05237 D33 2.46309 0.00003 0.00000 0.00021 0.00021 2.46330 D34 1.43640 -0.00002 0.00000 -0.00042 -0.00042 1.43598 D35 -2.14299 -0.00003 0.00000 0.00005 0.00005 -2.14294 D36 1.98874 -0.00006 0.00000 -0.00139 -0.00139 1.98736 D37 -1.67803 0.00007 0.00000 0.00028 0.00028 -1.67776 D38 -2.70473 0.00001 0.00000 -0.00035 -0.00035 -2.70508 D39 -0.00093 0.00000 0.00000 0.00012 0.00012 -0.00081 D40 -2.15238 -0.00003 0.00000 -0.00132 -0.00132 -2.15370 D41 -2.07162 0.00004 0.00000 0.00051 0.00051 -2.07111 D42 -3.09832 -0.00001 0.00000 -0.00012 -0.00012 -3.09843 D43 -0.39452 -0.00002 0.00000 0.00035 0.00036 -0.39417 D44 -2.54597 -0.00005 0.00000 -0.00109 -0.00109 -2.54706 D45 -2.53010 0.00004 0.00000 0.00043 0.00043 -2.52966 D46 2.72640 -0.00001 0.00000 -0.00019 -0.00020 2.72620 D47 -0.85300 -0.00002 0.00000 0.00028 0.00028 -0.85272 D48 -3.00445 -0.00005 0.00000 -0.00116 -0.00116 -3.00561 D49 -2.46250 -0.00003 0.00000 -0.00027 -0.00027 -2.46277 D50 -1.43562 0.00002 0.00000 0.00034 0.00034 -1.43527 D51 2.14108 0.00004 0.00000 0.00011 0.00011 2.14120 D52 -1.99154 0.00007 0.00000 0.00165 0.00165 -1.98989 D53 1.67863 -0.00007 0.00000 -0.00033 -0.00033 1.67830 D54 2.70551 -0.00001 0.00000 0.00028 0.00028 2.70579 D55 -0.00098 0.00000 0.00000 0.00005 0.00005 -0.00093 D56 2.14959 0.00003 0.00000 0.00159 0.00159 2.15117 D57 2.07414 -0.00005 0.00000 -0.00074 -0.00074 2.07340 D58 3.10102 0.00001 0.00000 -0.00013 -0.00013 3.10089 D59 0.39453 0.00002 0.00000 -0.00036 -0.00036 0.39418 D60 2.54510 0.00005 0.00000 0.00118 0.00118 2.54627 D61 2.53282 -0.00005 0.00000 -0.00068 -0.00068 2.53214 D62 -2.72348 0.00001 0.00000 -0.00007 -0.00007 -2.72355 D63 0.85321 0.00002 0.00000 -0.00030 -0.00030 0.85292 D64 3.00378 0.00006 0.00000 0.00123 0.00123 3.00501 D65 -0.39455 -0.00002 0.00000 0.00031 0.00031 -0.39423 D66 -0.85289 -0.00003 0.00000 0.00020 0.00020 -0.85270 D67 -2.14414 -0.00003 0.00000 0.00018 0.00018 -2.14396 D68 -0.00098 0.00000 0.00000 0.00005 0.00005 -0.00093 D69 -2.54551 -0.00005 0.00000 -0.00119 -0.00119 -2.54670 D70 -3.00385 -0.00006 0.00000 -0.00131 -0.00131 -3.00516 D71 1.98809 -0.00006 0.00000 -0.00132 -0.00132 1.98676 D72 -2.15194 -0.00003 0.00000 -0.00145 -0.00145 -2.15339 D73 -2.07129 0.00004 0.00000 0.00041 0.00041 -2.07089 D74 -2.52964 0.00003 0.00000 0.00029 0.00029 -2.52935 D75 2.46230 0.00003 0.00000 0.00028 0.00028 2.46257 D76 -1.67773 0.00006 0.00000 0.00015 0.00015 -1.67758 D77 -3.09799 -0.00002 0.00000 -0.00022 -0.00022 -3.09820 D78 2.72685 -0.00002 0.00000 -0.00033 -0.00033 2.72652 D79 1.43560 -0.00002 0.00000 -0.00035 -0.00035 1.43525 D80 -2.70442 0.00001 0.00000 -0.00048 -0.00048 -2.70490 D81 2.02711 0.00007 0.00000 0.00086 0.00086 2.02797 D82 0.39456 0.00002 0.00000 -0.00032 -0.00032 0.39424 D83 0.85311 0.00003 0.00000 -0.00022 -0.00022 0.85289 D84 2.14223 0.00003 0.00000 -0.00002 -0.00002 2.14221 D85 -0.00093 0.00000 0.00000 0.00012 0.00012 -0.00081 D86 2.54463 0.00005 0.00000 0.00128 0.00128 2.54591 D87 3.00318 0.00006 0.00000 0.00138 0.00138 3.00456 D88 -1.99088 0.00006 0.00000 0.00158 0.00158 -1.98930 D89 2.14914 0.00003 0.00000 0.00172 0.00172 2.15086 D90 2.07380 -0.00004 0.00000 -0.00064 -0.00064 2.07317 D91 2.53236 -0.00004 0.00000 -0.00054 -0.00054 2.53182 D92 -2.46171 -0.00003 0.00000 -0.00034 -0.00034 -2.46204 D93 1.67831 -0.00006 0.00000 -0.00020 -0.00020 1.67811 D94 3.10069 0.00001 0.00000 -0.00003 -0.00003 3.10066 D95 -2.72394 0.00002 0.00000 0.00006 0.00007 -2.72387 D96 -1.43482 0.00002 0.00000 0.00027 0.00027 -1.43455 D97 2.70520 -0.00001 0.00000 0.00040 0.00041 2.70561 D98 -2.02492 -0.00008 0.00000 -0.00106 -0.00106 -2.02599 D99 0.90350 -0.00004 0.00000 -0.00050 -0.00050 0.90300 D100 -0.90539 0.00004 0.00000 0.00067 0.00067 -0.90472 D101 0.00049 0.00000 0.00000 -0.00006 -0.00006 0.00042 D102 0.41168 0.00005 0.00000 0.00021 0.00021 0.41189 D103 -1.38746 0.00000 0.00000 -0.00001 -0.00001 -1.38747 D104 2.34538 -0.00010 0.00000 -0.00080 -0.00080 2.34458 D105 -0.35563 0.00004 0.00000 0.00007 0.00007 -0.35556 D106 0.05557 0.00009 0.00000 0.00034 0.00034 0.05592 D107 -1.74357 0.00004 0.00000 0.00012 0.00012 -1.74345 D108 1.98927 -0.00006 0.00000 -0.00067 -0.00067 1.98860 D109 -2.02272 0.00001 0.00000 0.00013 0.00013 -2.02258 D110 -1.61152 0.00006 0.00000 0.00041 0.00041 -1.61111 D111 2.87253 0.00001 0.00000 0.00018 0.00018 2.87271 D112 0.32218 -0.00009 0.00000 -0.00061 -0.00061 0.32157 D113 0.76666 -0.00009 0.00000 -0.00190 -0.00189 0.76476 D114 1.17785 -0.00004 0.00000 -0.00162 -0.00162 1.17623 D115 -0.62129 -0.00009 0.00000 -0.00185 -0.00185 -0.62313 D116 3.11155 -0.00019 0.00000 -0.00264 -0.00263 3.10892 D117 0.00051 0.00000 0.00000 -0.00003 -0.00003 0.00048 D118 -0.40827 -0.00005 0.00000 -0.00052 -0.00052 -0.40880 D119 1.38939 0.00000 0.00000 -0.00017 -0.00017 1.38923 D120 -2.34372 0.00010 0.00000 0.00065 0.00065 -2.34307 D121 0.35719 -0.00004 0.00000 -0.00021 -0.00021 0.35697 D122 -0.05160 -0.00010 0.00000 -0.00071 -0.00071 -0.05230 D123 1.74607 -0.00004 0.00000 -0.00035 -0.00035 1.74572 D124 -1.98704 0.00005 0.00000 0.00046 0.00046 -1.98658 D125 2.02287 -0.00001 0.00000 -0.00015 -0.00015 2.02272 D126 1.61408 -0.00006 0.00000 -0.00064 -0.00064 1.61344 D127 -2.87143 -0.00001 0.00000 -0.00029 -0.00029 -2.87172 D128 -0.32136 0.00009 0.00000 0.00053 0.00053 -0.32084 D129 -0.76648 0.00009 0.00000 0.00188 0.00188 -0.76460 D130 -1.17526 0.00004 0.00000 0.00139 0.00138 -1.17388 D131 0.62241 0.00009 0.00000 0.00174 0.00174 0.62415 D132 -3.11071 0.00019 0.00000 0.00255 0.00255 -3.10816 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.003681 0.001800 NO RMS Displacement 0.000702 0.001200 YES Predicted change in Energy=-8.531011D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402872 -0.000406 0.306473 2 1 0 -1.769697 -0.001039 1.317975 3 6 0 -0.980811 -1.207305 -0.237015 4 6 0 -0.981417 1.207248 -0.235885 5 1 0 -0.849650 -1.279612 -1.300847 6 1 0 -1.299864 -2.125280 0.224581 7 1 0 -0.851200 1.280964 -1.299732 8 1 0 -1.300490 2.124486 0.227169 9 6 0 1.402908 -0.000013 -0.306461 10 1 0 1.771675 -0.000543 -1.317232 11 6 0 0.980925 -1.206978 0.236977 12 6 0 0.980857 1.207468 0.235850 13 1 0 0.849398 -1.279079 1.300791 14 1 0 1.300777 -2.124920 -0.224149 15 1 0 0.850217 1.280901 1.299678 16 1 0 1.300210 2.124856 -0.226731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075964 0.000000 3 C 1.389288 2.120239 0.000000 4 C 1.389318 2.120336 2.414554 0.000000 5 H 2.127417 3.056054 1.074323 2.708502 0.000000 6 H 2.128945 2.434883 1.075892 3.379228 1.801327 7 H 2.127474 3.056069 2.708810 1.074319 2.560577 8 H 2.128835 2.434722 3.379127 1.075896 3.758454 9 C 2.871948 3.564297 2.672918 2.673475 2.774922 10 H 3.565692 4.414253 3.193638 3.194931 2.916784 11 C 2.672664 3.191985 2.018186 3.146883 2.391900 12 C 2.673220 3.193279 3.146883 2.018180 3.449313 13 H 2.774237 2.914334 2.391582 3.448925 3.107295 14 H 3.479200 4.039410 2.459233 4.038799 2.549149 15 H 2.775718 2.916789 3.450400 2.391289 4.025979 16 H 3.479612 4.041024 4.038126 2.459250 4.167257 6 7 8 9 10 6 H 0.000000 7 H 3.758634 0.000000 8 H 4.249767 1.801338 0.000000 9 C 3.479043 2.776417 3.479457 0.000000 10 H 4.040550 2.919253 4.042168 1.075940 0.000000 11 C 2.458746 3.450799 4.037772 1.389301 2.120456 12 C 4.038443 2.391620 2.458768 1.389331 2.120553 13 H 2.548256 4.025988 4.166407 2.127355 3.056026 14 H 2.639070 4.169884 5.002773 2.128951 2.435067 15 H 4.169022 3.106727 2.547048 2.127414 3.056043 16 H 5.002772 2.547950 2.640013 2.128844 2.434911 11 12 13 14 15 11 C 0.000000 12 C 2.414446 0.000000 13 H 1.074336 2.708191 0.000000 14 H 1.075900 3.379165 1.801286 0.000000 15 H 2.708497 1.074331 2.559981 3.758280 0.000000 16 H 3.379066 1.075904 3.758102 4.249777 1.801299 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 -1.408785 -0.000244 0.277882 2 1 0 -1.796086 -0.000830 1.281723 3 6 0 -0.975923 -1.207198 -0.256921 4 6 0 -0.976243 1.207356 -0.255798 5 1 0 -0.823184 -1.279522 -1.317869 6 1 0 -1.304406 -2.125131 0.198095 7 1 0 -0.824429 1.281055 -1.316780 8 1 0 -1.304542 2.124635 0.200680 9 6 0 1.408869 -0.000211 -0.277918 10 1 0 1.798096 -0.000787 -1.280988 11 6 0 0.975777 -1.207121 0.256831 12 6 0 0.976041 1.207325 0.255709 13 1 0 0.822654 -1.279206 1.317753 14 1 0 1.304815 -2.125104 -0.197703 15 1 0 0.823823 1.280775 1.316663 16 1 0 1.304844 2.124672 -0.200286 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5852054 4.0451323 2.4743470 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.8280062666 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619306282 A.U. after 8 cycles Convg = 0.5502D-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 -0.000742700 0.000005385 0.000320105 2 1 -0.000237468 0.000005640 -0.000104978 3 6 -0.000189886 0.000407270 -0.000172359 4 6 -0.000185800 -0.000416108 -0.000183517 5 1 -0.000012200 0.000004657 0.000033799 6 1 0.000313874 -0.000158820 0.000112831 7 1 -0.000010599 -0.000014573 0.000028489 8 1 0.000313368 0.000166224 0.000094098 9 6 0.000807413 0.000005479 -0.000243220 10 1 0.000159787 0.000005811 0.000074348 11 6 0.000224625 0.000411124 0.000170357 12 6 0.000218551 -0.000419522 0.000181293 13 1 0.000005538 0.000001297 -0.000043686 14 1 -0.000335429 -0.000158800 -0.000124053 15 1 0.000005279 -0.000011116 -0.000038323 16 1 -0.000334352 0.000166053 -0.000105184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000807413 RMS 0.000250938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000135735 RMS 0.000057966 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 --- -0.02288 0.01499 0.01739 0.01875 0.02043 Eigenvalues --- 0.02391 0.02729 0.03236 0.03704 0.04012 Eigenvalues --- 0.04104 0.04162 0.04203 0.04484 0.04954 Eigenvalues --- 0.04964 0.05181 0.05278 0.05790 0.05984 Eigenvalues --- 0.06117 0.06816 0.06839 0.09635 0.10039 Eigenvalues --- 0.10386 0.10545 0.11586 0.24750 0.24932 Eigenvalues --- 0.24983 0.25987 0.26948 0.27511 0.27786 Eigenvalues --- 0.28211 0.31682 0.32316 0.32446 0.33058 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R17 R11 R25 R22 R19 1 -0.31414 0.31388 -0.23652 0.23611 -0.23580 R13 R24 R21 R18 R12 1 0.23541 -0.16362 0.16349 -0.16048 0.16034 RFO step: Lambda0=7.661961343D-13 Lambda=-2.58802227D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00146036 RMS(Int)= 0.00000541 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03328 -0.00002 0.00000 -0.00015 -0.00015 2.03313 R2 2.62537 -0.00005 0.00000 0.00025 0.00025 2.62562 R3 2.62543 -0.00006 0.00000 0.00023 0.00023 2.62566 R4 5.05060 0.00013 0.00000 0.00445 0.00446 5.05506 R5 5.05165 0.00013 0.00000 0.00411 0.00412 5.05577 R6 5.24255 0.00004 0.00000 0.00118 0.00118 5.24373 R7 5.24535 0.00004 0.00000 0.00025 0.00025 5.24559 R8 2.03018 -0.00003 0.00000 -0.00021 -0.00021 2.02997 R9 2.03314 0.00007 0.00000 0.00017 0.00017 2.03331 R10 5.05108 0.00013 0.00000 0.00432 0.00432 5.05540 R11 3.81382 0.00007 0.00000 -0.00078 -0.00078 3.81304 R12 4.51943 -0.00003 0.00000 -0.00360 -0.00361 4.51583 R13 4.64728 -0.00004 0.00000 -0.00623 -0.00624 4.64104 R14 2.03017 -0.00003 0.00000 -0.00021 -0.00020 2.02997 R15 2.03315 0.00007 0.00000 0.00016 0.00017 2.03331 R16 5.05213 0.00013 0.00000 0.00397 0.00397 5.05611 R17 3.81381 0.00007 0.00000 -0.00081 -0.00081 3.81300 R18 4.51888 -0.00002 0.00000 -0.00352 -0.00352 4.51536 R19 4.64731 -0.00004 0.00000 -0.00628 -0.00628 4.64103 R20 5.24384 0.00003 0.00000 0.00101 0.00101 5.24485 R21 4.52004 -0.00002 0.00000 -0.00347 -0.00348 4.51656 R22 4.64636 -0.00003 0.00000 -0.00574 -0.00574 4.64061 R23 5.24667 0.00003 0.00000 0.00004 0.00004 5.24671 R24 4.51951 -0.00002 0.00000 -0.00342 -0.00343 4.51608 R25 4.64640 -0.00003 0.00000 -0.00580 -0.00581 4.64059 R26 2.03323 -0.00002 0.00000 -0.00012 -0.00012 2.03311 R27 2.62540 -0.00006 0.00000 0.00024 0.00023 2.62563 R28 2.62545 -0.00006 0.00000 0.00022 0.00022 2.62567 R29 2.03020 -0.00003 0.00000 -0.00023 -0.00022 2.02998 R30 2.03316 0.00008 0.00000 0.00015 0.00016 2.03331 R31 2.03019 -0.00003 0.00000 -0.00022 -0.00022 2.02997 R32 2.03316 0.00008 0.00000 0.00015 0.00015 2.03332 A1 2.06102 0.00006 0.00000 0.00112 0.00113 2.06215 A2 2.06113 0.00006 0.00000 0.00112 0.00112 2.06225 A3 1.90526 0.00005 0.00000 0.00238 0.00238 1.90764 A4 1.90616 0.00005 0.00000 0.00211 0.00212 1.90827 A5 1.51033 0.00007 0.00000 0.00259 0.00259 1.51293 A6 1.51139 0.00006 0.00000 0.00227 0.00228 1.51366 A7 2.10628 -0.00014 0.00000 -0.00299 -0.00299 2.10328 A8 1.68232 -0.00012 0.00000 -0.00311 -0.00312 1.67920 A9 1.86962 -0.00010 0.00000 -0.00314 -0.00314 1.86647 A10 1.68273 -0.00012 0.00000 -0.00325 -0.00325 1.67948 A11 1.86950 -0.00010 0.00000 -0.00312 -0.00312 1.86637 A12 0.93722 -0.00009 0.00000 -0.00157 -0.00157 0.93565 A13 1.03993 -0.00007 0.00000 -0.00138 -0.00138 1.03855 A14 1.04002 -0.00007 0.00000 -0.00141 -0.00141 1.03860 A15 0.95883 -0.00005 0.00000 -0.00122 -0.00122 0.95761 A16 2.07480 0.00005 0.00000 -0.00023 -0.00023 2.07457 A17 2.07519 -0.00003 0.00000 0.00129 0.00130 2.07650 A18 1.45928 0.00011 0.00000 0.00311 0.00311 1.46239 A19 2.21924 0.00009 0.00000 0.00358 0.00358 2.22283 A20 1.98627 0.00001 0.00000 0.00001 0.00000 1.98627 A21 2.14275 -0.00004 0.00000 -0.00107 -0.00107 2.14168 A22 1.43720 -0.00005 0.00000 -0.00130 -0.00130 1.43590 A23 2.29293 -0.00012 0.00000 -0.00383 -0.00384 2.28909 A24 1.49619 -0.00008 0.00000 -0.00246 -0.00245 1.49373 A25 1.52530 -0.00010 0.00000 -0.00454 -0.00454 1.52075 A26 0.86030 -0.00002 0.00000 -0.00027 -0.00028 0.86002 A27 0.85169 -0.00002 0.00000 0.00040 0.00040 0.85209 A28 0.76041 0.00002 0.00000 0.00088 0.00088 0.76129 A29 2.07486 0.00005 0.00000 -0.00024 -0.00024 2.07462 A30 2.07497 -0.00003 0.00000 0.00138 0.00139 2.07635 A31 1.45889 0.00012 0.00000 0.00324 0.00324 1.46213 A32 2.21972 0.00009 0.00000 0.00345 0.00345 2.22317 A33 1.98629 0.00001 0.00000 0.00001 0.00000 1.98629 A34 2.14234 -0.00004 0.00000 -0.00098 -0.00098 2.14136 A35 1.43602 -0.00005 0.00000 -0.00098 -0.00098 1.43504 A36 2.29272 -0.00012 0.00000 -0.00378 -0.00378 2.28894 A37 1.49525 -0.00007 0.00000 -0.00219 -0.00218 1.49307 A38 1.52622 -0.00010 0.00000 -0.00485 -0.00485 1.52137 A39 0.86024 -0.00002 0.00000 -0.00024 -0.00025 0.85999 A40 0.85152 -0.00002 0.00000 0.00046 0.00046 0.85198 A41 0.76046 0.00002 0.00000 0.00087 0.00087 0.76133 A42 0.93717 -0.00009 0.00000 -0.00160 -0.00160 0.93557 A43 1.03985 -0.00007 0.00000 -0.00151 -0.00151 1.03834 A44 1.90693 0.00004 0.00000 0.00164 0.00165 1.90858 A45 1.68253 -0.00011 0.00000 -0.00319 -0.00319 1.67934 A46 1.03995 -0.00007 0.00000 -0.00155 -0.00155 1.03840 A47 1.90783 0.00004 0.00000 0.00138 0.00138 1.90921 A48 1.68212 -0.00011 0.00000 -0.00305 -0.00306 1.67906 A49 0.95882 -0.00006 0.00000 -0.00149 -0.00150 0.95732 A50 1.51211 0.00005 0.00000 0.00184 0.00184 1.51395 A51 1.86926 -0.00010 0.00000 -0.00320 -0.00320 1.86606 A52 1.51317 0.00005 0.00000 0.00152 0.00152 1.51469 A53 1.86938 -0.00010 0.00000 -0.00321 -0.00322 1.86616 A54 2.06138 0.00006 0.00000 0.00088 0.00088 2.06226 A55 2.06149 0.00006 0.00000 0.00087 0.00087 2.06237 A56 2.10609 -0.00013 0.00000 -0.00277 -0.00278 2.10331 A57 0.86034 -0.00002 0.00000 -0.00035 -0.00035 0.85999 A58 0.85181 -0.00002 0.00000 0.00035 0.00035 0.85216 A59 1.45945 0.00012 0.00000 0.00306 0.00307 1.46251 A60 2.29357 -0.00012 0.00000 -0.00416 -0.00416 2.28941 A61 0.76047 0.00002 0.00000 0.00081 0.00081 0.76128 A62 2.14230 -0.00005 0.00000 -0.00116 -0.00116 2.14114 A63 1.49678 -0.00008 0.00000 -0.00271 -0.00271 1.49408 A64 2.21962 0.00009 0.00000 0.00344 0.00344 2.22306 A65 1.43676 -0.00006 0.00000 -0.00134 -0.00134 1.43542 A66 1.52574 -0.00010 0.00000 -0.00478 -0.00478 1.52096 A67 2.07467 0.00006 0.00000 -0.00003 -0.00004 2.07463 A68 2.07518 -0.00003 0.00000 0.00130 0.00131 2.07649 A69 1.98617 0.00000 0.00000 0.00005 0.00004 1.98621 A70 0.86028 -0.00002 0.00000 -0.00031 -0.00032 0.85996 A71 0.85164 -0.00002 0.00000 0.00041 0.00041 0.85205 A72 1.45906 0.00012 0.00000 0.00319 0.00319 1.46225 A73 2.29336 -0.00012 0.00000 -0.00409 -0.00409 2.28926 A74 0.76051 0.00001 0.00000 0.00082 0.00082 0.76133 A75 2.14188 -0.00005 0.00000 -0.00104 -0.00104 2.14083 A76 1.49584 -0.00008 0.00000 -0.00243 -0.00243 1.49342 A77 2.22009 0.00009 0.00000 0.00331 0.00331 2.22340 A78 1.43556 -0.00005 0.00000 -0.00101 -0.00101 1.43456 A79 1.52666 -0.00011 0.00000 -0.00507 -0.00508 1.52158 A80 2.07472 0.00006 0.00000 -0.00004 -0.00005 2.07468 A81 2.07495 -0.00003 0.00000 0.00138 0.00139 2.07634 A82 1.98620 0.00000 0.00000 0.00004 0.00003 1.98623 D1 2.87440 -0.00002 0.00000 -0.00115 -0.00115 2.87325 D2 0.32277 -0.00009 0.00000 -0.00309 -0.00309 0.31968 D3 -2.02051 -0.00001 0.00000 -0.00103 -0.00103 -2.02154 D4 -1.60893 0.00002 0.00000 -0.00060 -0.00060 -1.60953 D5 -0.62320 -0.00006 0.00000 -0.00324 -0.00323 -0.62643 D6 3.10836 -0.00013 0.00000 -0.00518 -0.00518 3.10318 D7 0.76508 -0.00005 0.00000 -0.00312 -0.00312 0.76196 D8 1.17666 -0.00002 0.00000 -0.00269 -0.00268 1.17397 D9 -1.38780 -0.00001 0.00000 -0.00021 -0.00020 -1.38800 D10 2.34376 -0.00007 0.00000 -0.00215 -0.00215 2.34161 D11 0.00048 0.00000 0.00000 -0.00009 -0.00009 0.00039 D12 0.41206 0.00003 0.00000 0.00034 0.00035 0.41240 D13 -1.74388 0.00002 0.00000 0.00018 0.00018 -1.74369 D14 1.98768 -0.00004 0.00000 -0.00176 -0.00176 1.98592 D15 -0.35560 0.00003 0.00000 0.00030 0.00030 -0.35530 D16 0.05598 0.00006 0.00000 0.00073 0.00073 0.05671 D17 -2.87339 0.00002 0.00000 0.00078 0.00078 -2.87261 D18 -0.32204 0.00008 0.00000 0.00286 0.00286 -0.31918 D19 2.02064 0.00001 0.00000 0.00098 0.00098 2.02163 D20 1.61126 -0.00002 0.00000 -0.00013 -0.00013 1.61113 D21 0.62423 0.00006 0.00000 0.00287 0.00286 0.62709 D22 -3.10760 0.00012 0.00000 0.00495 0.00494 -3.10266 D23 -0.76492 0.00005 0.00000 0.00307 0.00306 -0.76186 D24 -1.17431 0.00002 0.00000 0.00196 0.00195 -1.17235 D25 1.38957 0.00001 0.00000 -0.00039 -0.00039 1.38918 D26 -2.34226 0.00007 0.00000 0.00169 0.00169 -2.34057 D27 0.00042 0.00000 0.00000 -0.00019 -0.00019 0.00023 D28 -0.40896 -0.00003 0.00000 -0.00130 -0.00130 -0.41026 D29 1.74617 -0.00003 0.00000 -0.00094 -0.00094 1.74523 D30 -1.98567 0.00004 0.00000 0.00114 0.00114 -1.98452 D31 0.35702 -0.00003 0.00000 -0.00074 -0.00074 0.35628 D32 -0.05237 -0.00006 0.00000 -0.00185 -0.00185 -0.05422 D33 2.46330 0.00002 0.00000 0.00016 0.00017 2.46347 D34 1.43598 -0.00002 0.00000 -0.00099 -0.00099 1.43499 D35 -2.14294 -0.00003 0.00000 -0.00015 -0.00015 -2.14309 D36 1.98736 -0.00005 0.00000 -0.00314 -0.00313 1.98423 D37 -1.67776 0.00005 0.00000 0.00069 0.00068 -1.67708 D38 -2.70508 0.00001 0.00000 -0.00047 -0.00047 -2.70555 D39 -0.00081 0.00000 0.00000 0.00037 0.00037 -0.00045 D40 -2.15370 -0.00002 0.00000 -0.00262 -0.00261 -2.15632 D41 -2.07111 0.00003 0.00000 0.00085 0.00085 -2.07026 D42 -3.09843 -0.00001 0.00000 -0.00030 -0.00030 -3.09874 D43 -0.39417 -0.00002 0.00000 0.00053 0.00054 -0.39363 D44 -2.54706 -0.00004 0.00000 -0.00245 -0.00244 -2.54950 D45 -2.52966 0.00002 0.00000 0.00064 0.00064 -2.52902 D46 2.72620 -0.00002 0.00000 -0.00052 -0.00052 2.72568 D47 -0.85272 -0.00002 0.00000 0.00032 0.00032 -0.85240 D48 -3.00561 -0.00005 0.00000 -0.00266 -0.00266 -3.00827 D49 -2.46277 -0.00002 0.00000 -0.00037 -0.00037 -2.46313 D50 -1.43527 0.00002 0.00000 0.00075 0.00075 -1.43452 D51 2.14120 0.00003 0.00000 0.00066 0.00066 2.14186 D52 -1.98989 0.00005 0.00000 0.00391 0.00391 -1.98599 D53 1.67830 -0.00005 0.00000 -0.00086 -0.00086 1.67744 D54 2.70579 -0.00001 0.00000 0.00025 0.00025 2.70605 D55 -0.00093 0.00000 0.00000 0.00017 0.00017 -0.00076 D56 2.15117 0.00003 0.00000 0.00341 0.00341 2.15458 D57 2.07340 -0.00003 0.00000 -0.00157 -0.00157 2.07183 D58 3.10089 0.00001 0.00000 -0.00045 -0.00045 3.10044 D59 0.39418 0.00002 0.00000 -0.00054 -0.00054 0.39364 D60 2.54627 0.00004 0.00000 0.00271 0.00270 2.54898 D61 2.53214 -0.00003 0.00000 -0.00142 -0.00141 2.53072 D62 -2.72355 0.00001 0.00000 -0.00030 -0.00030 -2.72385 D63 0.85292 0.00002 0.00000 -0.00039 -0.00039 0.85253 D64 3.00501 0.00005 0.00000 0.00286 0.00286 3.00787 D65 -0.39423 -0.00002 0.00000 0.00042 0.00042 -0.39381 D66 -0.85270 -0.00003 0.00000 0.00012 0.00012 -0.85257 D67 -2.14396 -0.00002 0.00000 0.00016 0.00016 -2.14380 D68 -0.00093 0.00000 0.00000 0.00017 0.00017 -0.00076 D69 -2.54670 -0.00004 0.00000 -0.00275 -0.00274 -2.54944 D70 -3.00516 -0.00005 0.00000 -0.00304 -0.00304 -3.00820 D71 1.98676 -0.00004 0.00000 -0.00301 -0.00300 1.98376 D72 -2.15339 -0.00002 0.00000 -0.00300 -0.00299 -2.15638 D73 -2.07089 0.00003 0.00000 0.00063 0.00063 -2.07026 D74 -2.52935 0.00002 0.00000 0.00033 0.00033 -2.52902 D75 2.46257 0.00002 0.00000 0.00037 0.00037 2.46294 D76 -1.67758 0.00004 0.00000 0.00038 0.00038 -1.67720 D77 -3.09820 -0.00001 0.00000 -0.00055 -0.00056 -3.09876 D78 2.72652 -0.00002 0.00000 -0.00085 -0.00085 2.72567 D79 1.43525 -0.00002 0.00000 -0.00081 -0.00081 1.43444 D80 -2.70490 0.00001 0.00000 -0.00080 -0.00081 -2.70571 D81 2.02797 0.00005 0.00000 0.00171 0.00171 2.02968 D82 0.39424 0.00002 0.00000 -0.00042 -0.00042 0.39382 D83 0.85289 0.00003 0.00000 -0.00019 -0.00019 0.85271 D84 2.14221 0.00002 0.00000 0.00035 0.00035 2.14256 D85 -0.00081 0.00000 0.00000 0.00037 0.00037 -0.00045 D86 2.54591 0.00004 0.00000 0.00301 0.00301 2.54891 D87 3.00456 0.00005 0.00000 0.00324 0.00324 3.00780 D88 -1.98930 0.00005 0.00000 0.00378 0.00378 -1.98553 D89 2.15086 0.00003 0.00000 0.00380 0.00379 2.15465 D90 2.07317 -0.00003 0.00000 -0.00134 -0.00134 2.07183 D91 2.53182 -0.00002 0.00000 -0.00110 -0.00110 2.53072 D92 -2.46204 -0.00002 0.00000 -0.00057 -0.00057 -2.46261 D93 1.67811 -0.00005 0.00000 -0.00055 -0.00055 1.67756 D94 3.10066 0.00001 0.00000 -0.00020 -0.00020 3.10046 D95 -2.72387 0.00002 0.00000 0.00003 0.00003 -2.72384 D96 -1.43455 0.00002 0.00000 0.00057 0.00057 -1.43398 D97 2.70561 -0.00001 0.00000 0.00058 0.00059 2.70619 D98 -2.02599 -0.00006 0.00000 -0.00232 -0.00232 -2.02831 D99 0.90300 -0.00002 0.00000 -0.00084 -0.00084 0.90216 D100 -0.90472 0.00003 0.00000 0.00136 0.00136 -0.90336 D101 0.00042 0.00000 0.00000 -0.00019 -0.00019 0.00023 D102 0.41189 0.00003 0.00000 0.00030 0.00030 0.41220 D103 -1.38747 -0.00001 0.00000 -0.00027 -0.00027 -1.38774 D104 2.34458 -0.00008 0.00000 -0.00267 -0.00267 2.34191 D105 -0.35556 0.00003 0.00000 0.00010 0.00010 -0.35546 D106 0.05592 0.00006 0.00000 0.00059 0.00059 0.05651 D107 -1.74345 0.00002 0.00000 0.00003 0.00003 -1.74342 D108 1.98860 -0.00005 0.00000 -0.00238 -0.00238 1.98623 D109 -2.02258 0.00000 0.00000 -0.00020 -0.00020 -2.02278 D110 -1.61111 0.00003 0.00000 0.00029 0.00029 -1.61082 D111 2.87271 -0.00001 0.00000 -0.00027 -0.00027 2.87244 D112 0.32157 -0.00008 0.00000 -0.00268 -0.00268 0.31890 D113 0.76476 -0.00005 0.00000 -0.00322 -0.00321 0.76155 D114 1.17623 -0.00002 0.00000 -0.00273 -0.00272 1.17351 D115 -0.62313 -0.00006 0.00000 -0.00329 -0.00329 -0.62642 D116 3.10892 -0.00013 0.00000 -0.00570 -0.00569 3.10323 D117 0.00048 0.00000 0.00000 -0.00009 -0.00009 0.00039 D118 -0.40880 -0.00003 0.00000 -0.00125 -0.00126 -0.41005 D119 1.38923 0.00001 0.00000 -0.00031 -0.00031 1.38892 D120 -2.34307 0.00008 0.00000 0.00220 0.00220 -2.34088 D121 0.35697 -0.00003 0.00000 -0.00054 -0.00054 0.35643 D122 -0.05230 -0.00006 0.00000 -0.00171 -0.00171 -0.05401 D123 1.74572 -0.00002 0.00000 -0.00076 -0.00076 1.74496 D124 -1.98658 0.00005 0.00000 0.00175 0.00175 -1.98484 D125 2.02272 0.00000 0.00000 0.00015 0.00015 2.02287 D126 1.61344 -0.00004 0.00000 -0.00102 -0.00102 1.61242 D127 -2.87172 0.00001 0.00000 -0.00007 -0.00007 -2.87179 D128 -0.32084 0.00008 0.00000 0.00244 0.00243 -0.31840 D129 -0.76460 0.00005 0.00000 0.00317 0.00316 -0.76144 D130 -1.17388 0.00002 0.00000 0.00200 0.00199 -1.17189 D131 0.62415 0.00006 0.00000 0.00295 0.00294 0.62709 D132 -3.10816 0.00013 0.00000 0.00546 0.00545 -3.10271 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.008595 0.001800 NO RMS Displacement 0.001462 0.001200 NO Predicted change in Energy=-1.294317D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.405711 -0.000327 0.307416 2 1 0 -1.774246 -0.000795 1.318215 3 6 0 -0.980740 -1.206404 -0.235962 4 6 0 -0.981254 1.206307 -0.235178 5 1 0 -0.848951 -1.278127 -1.299646 6 1 0 -1.295897 -2.125855 0.225580 7 1 0 -0.850075 1.279018 -1.298868 8 1 0 -1.296493 2.125230 0.227366 9 6 0 1.405904 0.000069 -0.307173 10 1 0 1.775588 -0.000295 -1.317538 11 6 0 0.981057 -1.206143 0.236022 12 6 0 0.980894 1.206599 0.235241 13 1 0 0.848829 -1.277977 1.299647 14 1 0 1.296709 -2.125493 -0.225387 15 1 0 0.849238 1.279343 1.298872 16 1 0 1.296115 2.125598 -0.227165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075887 0.000000 3 C 1.389418 2.120993 0.000000 4 C 1.389438 2.121076 2.412712 0.000000 5 H 2.127299 3.056295 1.074214 2.706106 0.000000 6 H 2.129936 2.436913 1.075981 3.378551 1.801310 7 H 2.127346 3.056327 2.706319 1.074212 2.557145 8 H 2.129866 2.436839 3.378484 1.075984 3.756980 9 C 2.878003 3.571447 2.675204 2.675578 2.775456 10 H 3.572274 4.421370 3.197163 3.198058 2.919140 11 C 2.675023 3.196200 2.017774 3.145252 2.390060 12 C 2.675400 3.197097 3.145254 2.017751 3.446458 13 H 2.774862 2.917543 2.389673 3.446238 3.104638 14 H 3.478977 4.040768 2.455933 4.036100 2.544783 15 H 2.775849 2.919212 3.447241 2.389424 4.022038 16 H 3.479253 4.041889 4.035639 2.455926 4.163757 6 7 8 9 10 6 H 0.000000 7 H 3.757108 0.000000 8 H 4.251085 1.801320 0.000000 9 C 3.478952 2.776438 3.479222 0.000000 10 H 4.041441 2.920804 4.042557 1.075874 0.000000 11 C 2.455708 3.447456 4.035511 1.389425 2.121061 12 C 4.035978 2.389808 2.455695 1.389446 2.121145 13 H 2.544085 4.022035 4.163412 2.127346 3.056307 14 H 2.631535 4.165541 4.999832 2.129935 2.436921 15 H 4.165205 3.104177 2.543189 2.127392 3.056338 16 H 4.999836 2.543890 2.632150 2.129866 2.436849 11 12 13 14 15 11 C 0.000000 12 C 2.412742 0.000000 13 H 1.074217 2.706199 0.000000 14 H 1.075982 3.378572 1.801279 0.000000 15 H 2.706412 1.074214 2.557320 3.757193 0.000000 16 H 3.378506 1.075985 3.757065 4.251091 1.801287 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 -1.412051 -0.000138 0.276952 2 1 0 -1.802302 -0.000549 1.279567 3 6 0 -0.975643 -1.206281 -0.257136 4 6 0 -0.975804 1.206431 -0.256358 5 1 0 -0.820953 -1.278025 -1.317730 6 1 0 -1.300824 -2.125683 0.197499 7 1 0 -0.821700 1.279120 -1.316970 8 1 0 -1.300805 2.125402 0.199282 9 6 0 1.412166 -0.000174 -0.276848 10 1 0 1.803558 -0.000597 -1.279005 11 6 0 0.975517 -1.206320 0.257053 12 6 0 0.975741 1.206421 0.256274 13 1 0 0.820367 -1.278133 1.317578 14 1 0 1.300907 -2.125719 -0.197441 15 1 0 0.821185 1.279186 1.316818 16 1 0 1.301004 2.125372 -0.199223 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903327 4.0398617 2.4734775 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.8182475950 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619320232 A.U. after 9 cycles Convg = 0.5551D-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 0.000151090 0.000001731 0.000142373 2 1 -0.000146205 0.000006111 -0.000055076 3 6 -0.000198242 0.000084800 -0.000145785 4 6 -0.000192312 -0.000089919 -0.000154643 5 1 -0.000079668 -0.000005534 -0.000048016 6 1 0.000066413 -0.000040036 0.000025165 7 1 -0.000084084 -0.000002014 -0.000051671 8 1 0.000064575 0.000045115 0.000012230 9 6 -0.000122805 0.000001482 -0.000116204 10 1 0.000108109 0.000006213 0.000038130 11 6 0.000191926 0.000084736 0.000147404 12 6 0.000186730 -0.000090035 0.000156799 13 1 0.000093671 0.000000203 0.000046165 14 1 -0.000069115 -0.000040005 -0.000029601 15 1 0.000097706 -0.000007790 0.000049728 16 1 -0.000067789 0.000044940 -0.000016998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198242 RMS 0.000096600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057957 RMS 0.000015238 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 --- -0.02284 0.00905 0.01735 0.01781 0.02039 Eigenvalues --- 0.02135 0.02396 0.03237 0.03706 0.03958 Eigenvalues --- 0.04008 0.04159 0.04191 0.04491 0.04953 Eigenvalues --- 0.04954 0.05174 0.05197 0.05790 0.05984 Eigenvalues --- 0.06113 0.06822 0.06849 0.09643 0.10020 Eigenvalues --- 0.10375 0.10549 0.11467 0.24769 0.24942 Eigenvalues --- 0.25007 0.25908 0.26965 0.27541 0.27752 Eigenvalues --- 0.28220 0.31672 0.32327 0.32428 0.33061 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R17 R11 R25 R22 R19 1 -0.31418 0.31400 -0.23633 0.23597 -0.23560 R13 R24 R21 R18 R12 1 0.23526 -0.16350 0.16341 -0.16036 0.16026 RFO step: Lambda0=1.031796176D-13 Lambda=-2.65172370D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038402 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03313 0.00000 0.00000 -0.00001 -0.00001 2.03312 R2 2.62562 -0.00002 0.00000 -0.00020 -0.00020 2.62542 R3 2.62566 -0.00002 0.00000 -0.00021 -0.00021 2.62545 R4 5.05506 0.00001 0.00000 0.00266 0.00266 5.05772 R5 5.05577 0.00001 0.00000 0.00254 0.00254 5.05832 R6 5.24373 0.00002 0.00000 0.00208 0.00208 5.24581 R7 5.24559 0.00002 0.00000 0.00176 0.00176 5.24735 R8 2.02997 0.00000 0.00000 0.00001 0.00001 2.02998 R9 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R10 5.05540 0.00001 0.00000 0.00265 0.00265 5.05806 R11 3.81304 0.00004 0.00000 0.00399 0.00399 3.81703 R12 4.51583 0.00005 0.00000 0.00312 0.00312 4.51895 R13 4.64104 0.00001 0.00000 0.00213 0.00213 4.64317 R14 2.02997 0.00000 0.00000 0.00001 0.00001 2.02998 R15 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R16 5.05611 0.00001 0.00000 0.00254 0.00254 5.05865 R17 3.81300 0.00004 0.00000 0.00397 0.00397 3.81697 R18 4.51536 0.00006 0.00000 0.00314 0.00314 4.51850 R19 4.64103 0.00001 0.00000 0.00211 0.00211 4.64314 R20 5.24485 0.00002 0.00000 0.00205 0.00205 5.24690 R21 4.51656 0.00005 0.00000 0.00310 0.00310 4.51966 R22 4.64061 0.00001 0.00000 0.00217 0.00217 4.64279 R23 5.24671 0.00002 0.00000 0.00174 0.00174 5.24844 R24 4.51608 0.00005 0.00000 0.00313 0.00313 4.51921 R25 4.64059 0.00001 0.00000 0.00216 0.00216 4.64275 R26 2.03311 0.00000 0.00000 0.00000 0.00000 2.03310 R27 2.62563 -0.00002 0.00000 -0.00020 -0.00020 2.62544 R28 2.62567 -0.00002 0.00000 -0.00020 -0.00020 2.62547 R29 2.02998 -0.00001 0.00000 0.00001 0.00001 2.02999 R30 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R31 2.02997 -0.00001 0.00000 0.00001 0.00001 2.02998 R32 2.03332 0.00002 0.00000 0.00001 0.00001 2.03332 A1 2.06215 0.00001 0.00000 0.00025 0.00025 2.06239 A2 2.06225 0.00001 0.00000 0.00024 0.00024 2.06249 A3 1.90764 0.00002 0.00000 0.00045 0.00045 1.90809 A4 1.90827 0.00001 0.00000 0.00036 0.00036 1.90863 A5 1.51293 0.00002 0.00000 0.00062 0.00062 1.51355 A6 1.51366 0.00002 0.00000 0.00051 0.00051 1.51418 A7 2.10328 -0.00001 0.00000 -0.00004 -0.00004 2.10325 A8 1.67920 -0.00001 0.00000 0.00004 0.00004 1.67924 A9 1.86647 -0.00001 0.00000 0.00002 0.00002 1.86649 A10 1.67948 -0.00001 0.00000 -0.00001 -0.00001 1.67947 A11 1.86637 -0.00001 0.00000 0.00003 0.00003 1.86640 A12 0.93565 -0.00001 0.00000 -0.00060 -0.00060 0.93505 A13 1.03855 -0.00002 0.00000 -0.00062 -0.00062 1.03792 A14 1.03860 -0.00002 0.00000 -0.00064 -0.00063 1.03797 A15 0.95761 -0.00002 0.00000 -0.00058 -0.00058 0.95703 A16 2.07457 0.00000 0.00000 0.00017 0.00017 2.07474 A17 2.07650 0.00000 0.00000 0.00045 0.00045 2.07695 A18 1.46239 0.00000 0.00000 -0.00004 -0.00004 1.46236 A19 2.22283 0.00000 0.00000 -0.00046 -0.00046 2.22236 A20 1.98627 0.00000 0.00000 0.00020 0.00020 1.98648 A21 2.14168 0.00000 0.00000 -0.00059 -0.00059 2.14109 A22 1.43590 0.00001 0.00000 -0.00011 -0.00011 1.43579 A23 2.28909 -0.00003 0.00000 -0.00118 -0.00118 2.28792 A24 1.49373 -0.00001 0.00000 -0.00054 -0.00054 1.49320 A25 1.52075 -0.00002 0.00000 -0.00083 -0.00083 1.51993 A26 0.86002 -0.00001 0.00000 -0.00054 -0.00054 0.85949 A27 0.85209 0.00000 0.00000 -0.00038 -0.00038 0.85171 A28 0.76129 0.00000 0.00000 -0.00039 -0.00039 0.76090 A29 2.07462 0.00000 0.00000 0.00017 0.00017 2.07478 A30 2.07635 0.00000 0.00000 0.00047 0.00047 2.07682 A31 1.46213 0.00000 0.00000 0.00001 0.00001 1.46214 A32 2.22317 0.00000 0.00000 -0.00051 -0.00051 2.22266 A33 1.98629 0.00000 0.00000 0.00021 0.00020 1.98649 A34 2.14136 0.00000 0.00000 -0.00055 -0.00055 2.14081 A35 1.43504 0.00001 0.00000 0.00000 0.00000 1.43504 A36 2.28894 -0.00003 0.00000 -0.00116 -0.00115 2.28778 A37 1.49307 -0.00001 0.00000 -0.00044 -0.00044 1.49263 A38 1.52137 -0.00002 0.00000 -0.00092 -0.00092 1.52045 A39 0.85999 -0.00001 0.00000 -0.00053 -0.00053 0.85946 A40 0.85198 0.00000 0.00000 -0.00036 -0.00036 0.85162 A41 0.76133 0.00000 0.00000 -0.00039 -0.00039 0.76094 A42 0.93557 -0.00001 0.00000 -0.00061 -0.00061 0.93496 A43 1.03834 -0.00002 0.00000 -0.00064 -0.00063 1.03771 A44 1.90858 0.00001 0.00000 0.00030 0.00030 1.90888 A45 1.67934 0.00000 0.00000 -0.00001 -0.00001 1.67934 A46 1.03840 -0.00001 0.00000 -0.00065 -0.00065 1.03775 A47 1.90921 0.00001 0.00000 0.00021 0.00021 1.90942 A48 1.67906 0.00000 0.00000 0.00004 0.00004 1.67910 A49 0.95732 -0.00002 0.00000 -0.00060 -0.00060 0.95672 A50 1.51395 0.00001 0.00000 0.00047 0.00047 1.51443 A51 1.86606 0.00000 0.00000 0.00002 0.00002 1.86608 A52 1.51469 0.00001 0.00000 0.00036 0.00036 1.51505 A53 1.86616 0.00000 0.00000 0.00001 0.00001 1.86618 A54 2.06226 0.00001 0.00000 0.00020 0.00020 2.06246 A55 2.06237 0.00001 0.00000 0.00019 0.00019 2.06256 A56 2.10331 -0.00001 0.00000 -0.00001 -0.00001 2.10330 A57 0.85999 -0.00001 0.00000 -0.00054 -0.00054 0.85946 A58 0.85216 0.00000 0.00000 -0.00038 -0.00038 0.85178 A59 1.46251 0.00000 0.00000 -0.00004 -0.00004 1.46247 A60 2.28941 -0.00003 0.00000 -0.00120 -0.00120 2.28821 A61 0.76128 0.00000 0.00000 -0.00040 -0.00040 0.76089 A62 2.14114 0.00001 0.00000 -0.00057 -0.00057 2.14057 A63 1.49408 -0.00002 0.00000 -0.00057 -0.00057 1.49350 A64 2.22306 0.00000 0.00000 -0.00047 -0.00047 2.22259 A65 1.43542 0.00001 0.00000 -0.00009 -0.00009 1.43533 A66 1.52096 -0.00002 0.00000 -0.00085 -0.00085 1.52011 A67 2.07463 0.00000 0.00000 0.00016 0.00016 2.07479 A68 2.07649 0.00000 0.00000 0.00043 0.00043 2.07692 A69 1.98621 0.00000 0.00000 0.00023 0.00023 1.98645 A70 0.85996 -0.00001 0.00000 -0.00053 -0.00053 0.85944 A71 0.85205 0.00000 0.00000 -0.00036 -0.00036 0.85169 A72 1.46225 0.00000 0.00000 0.00000 0.00000 1.46225 A73 2.28926 -0.00003 0.00000 -0.00118 -0.00118 2.28808 A74 0.76133 0.00000 0.00000 -0.00040 -0.00040 0.76093 A75 2.14083 0.00001 0.00000 -0.00054 -0.00054 2.14030 A76 1.49342 -0.00001 0.00000 -0.00048 -0.00048 1.49294 A77 2.22340 0.00000 0.00000 -0.00052 -0.00052 2.22288 A78 1.43456 0.00002 0.00000 0.00003 0.00003 1.43458 A79 1.52158 -0.00003 0.00000 -0.00094 -0.00094 1.52064 A80 2.07468 0.00000 0.00000 0.00016 0.00016 2.07484 A81 2.07634 0.00000 0.00000 0.00046 0.00046 2.07679 A82 1.98623 0.00000 0.00000 0.00024 0.00024 1.98646 D1 2.87325 -0.00003 0.00000 -0.00029 -0.00029 2.87296 D2 0.31968 -0.00004 0.00000 -0.00186 -0.00186 0.31782 D3 -2.02154 -0.00002 0.00000 -0.00058 -0.00058 -2.02212 D4 -1.60953 -0.00001 0.00000 -0.00064 -0.00064 -1.61017 D5 -0.62643 0.00001 0.00000 0.00115 0.00115 -0.62528 D6 3.10318 -0.00001 0.00000 -0.00042 -0.00042 3.10276 D7 0.76196 0.00001 0.00000 0.00085 0.00085 0.76282 D8 1.17397 0.00002 0.00000 0.00080 0.00080 1.17477 D9 -1.38800 -0.00001 0.00000 0.00026 0.00026 -1.38774 D10 2.34161 -0.00003 0.00000 -0.00131 -0.00131 2.34030 D11 0.00039 0.00000 0.00000 -0.00004 -0.00004 0.00036 D12 0.41240 0.00001 0.00000 -0.00009 -0.00009 0.41231 D13 -1.74369 -0.00001 0.00000 0.00042 0.00042 -1.74327 D14 1.98592 -0.00002 0.00000 -0.00114 -0.00114 1.98477 D15 -0.35530 0.00000 0.00000 0.00013 0.00013 -0.35517 D16 0.05671 0.00001 0.00000 0.00007 0.00007 0.05678 D17 -2.87261 0.00003 0.00000 0.00017 0.00017 -2.87244 D18 -0.31918 0.00004 0.00000 0.00178 0.00178 -0.31740 D19 2.02163 0.00002 0.00000 0.00057 0.00057 2.02219 D20 1.61113 0.00001 0.00000 0.00040 0.00040 1.61153 D21 0.62709 -0.00001 0.00000 -0.00127 -0.00127 0.62583 D22 -3.10266 0.00001 0.00000 0.00034 0.00034 -3.10232 D23 -0.76186 -0.00001 0.00000 -0.00087 -0.00087 -0.76273 D24 -1.17235 -0.00002 0.00000 -0.00104 -0.00104 -1.17340 D25 1.38918 0.00001 0.00000 -0.00045 -0.00045 1.38873 D26 -2.34057 0.00003 0.00000 0.00115 0.00115 -2.33942 D27 0.00023 0.00000 0.00000 -0.00005 -0.00005 0.00018 D28 -0.41026 -0.00001 0.00000 -0.00023 -0.00023 -0.41049 D29 1.74523 0.00001 0.00000 -0.00067 -0.00067 1.74456 D30 -1.98452 0.00002 0.00000 0.00094 0.00094 -1.98359 D31 0.35628 0.00000 0.00000 -0.00027 -0.00027 0.35601 D32 -0.05422 -0.00001 0.00000 -0.00045 -0.00045 -0.05466 D33 2.46347 0.00000 0.00000 -0.00014 -0.00014 2.46333 D34 1.43499 0.00000 0.00000 -0.00003 -0.00003 1.43496 D35 -2.14309 -0.00001 0.00000 -0.00031 -0.00031 -2.14340 D36 1.98423 -0.00001 0.00000 -0.00034 -0.00034 1.98388 D37 -1.67708 0.00001 0.00000 0.00028 0.00028 -1.67680 D38 -2.70555 0.00001 0.00000 0.00039 0.00039 -2.70517 D39 -0.00045 0.00000 0.00000 0.00010 0.00010 -0.00034 D40 -2.15632 0.00000 0.00000 0.00008 0.00008 -2.15624 D41 -2.07026 0.00000 0.00000 -0.00013 -0.00013 -2.07039 D42 -3.09874 0.00000 0.00000 -0.00002 -0.00002 -3.09876 D43 -0.39363 -0.00001 0.00000 -0.00031 -0.00031 -0.39394 D44 -2.54950 -0.00001 0.00000 -0.00033 -0.00033 -2.54984 D45 -2.52902 0.00000 0.00000 -0.00014 -0.00014 -2.52916 D46 2.72568 0.00000 0.00000 -0.00003 -0.00003 2.72565 D47 -0.85240 -0.00001 0.00000 -0.00031 -0.00031 -0.85271 D48 -3.00827 -0.00001 0.00000 -0.00034 -0.00034 -3.00861 D49 -2.46313 0.00000 0.00000 0.00008 0.00008 -2.46305 D50 -1.43452 0.00001 0.00000 -0.00004 -0.00004 -1.43456 D51 2.14186 0.00002 0.00000 0.00049 0.00049 2.14235 D52 -1.98599 0.00002 0.00000 0.00060 0.00060 -1.98538 D53 1.67744 -0.00001 0.00000 -0.00034 -0.00034 1.67710 D54 2.70605 -0.00001 0.00000 -0.00046 -0.00046 2.70559 D55 -0.00076 0.00000 0.00000 0.00007 0.00007 -0.00069 D56 2.15458 0.00000 0.00000 0.00018 0.00018 2.15477 D57 2.07183 0.00000 0.00000 -0.00010 -0.00010 2.07173 D58 3.10044 0.00000 0.00000 -0.00023 -0.00023 3.10021 D59 0.39364 0.00001 0.00000 0.00030 0.00030 0.39394 D60 2.54898 0.00001 0.00000 0.00042 0.00042 2.54939 D61 2.53072 0.00000 0.00000 -0.00012 -0.00012 2.53061 D62 -2.72385 0.00000 0.00000 -0.00024 -0.00024 -2.72409 D63 0.85253 0.00001 0.00000 0.00029 0.00029 0.85282 D64 3.00787 0.00001 0.00000 0.00040 0.00040 3.00827 D65 -0.39381 -0.00001 0.00000 -0.00032 -0.00032 -0.39414 D66 -0.85257 -0.00001 0.00000 -0.00034 -0.00034 -0.85291 D67 -2.14380 -0.00001 0.00000 -0.00025 -0.00025 -2.14404 D68 -0.00076 0.00000 0.00000 0.00007 0.00007 -0.00069 D69 -2.54944 -0.00001 0.00000 -0.00039 -0.00039 -2.54983 D70 -3.00820 -0.00001 0.00000 -0.00040 -0.00040 -3.00860 D71 1.98376 -0.00001 0.00000 -0.00031 -0.00031 1.98345 D72 -2.15638 0.00000 0.00000 0.00001 0.00001 -2.15638 D73 -2.07026 0.00000 0.00000 -0.00016 -0.00015 -2.07041 D74 -2.52902 0.00000 0.00000 -0.00017 -0.00017 -2.52919 D75 2.46294 0.00000 0.00000 -0.00008 -0.00008 2.46287 D76 -1.67720 0.00001 0.00000 0.00024 0.00024 -1.67696 D77 -3.09876 0.00000 0.00000 -0.00006 -0.00006 -3.09882 D78 2.72567 0.00000 0.00000 -0.00008 -0.00008 2.72559 D79 1.43444 0.00000 0.00000 0.00002 0.00002 1.43446 D80 -2.70571 0.00001 0.00000 0.00033 0.00033 -2.70537 D81 2.02968 0.00001 0.00000 0.00003 0.00003 2.02971 D82 0.39382 0.00001 0.00000 0.00032 0.00032 0.39414 D83 0.85271 0.00001 0.00000 0.00032 0.00032 0.85302 D84 2.14256 0.00001 0.00000 0.00043 0.00043 2.14299 D85 -0.00045 0.00000 0.00000 0.00010 0.00010 -0.00034 D86 2.54891 0.00001 0.00000 0.00047 0.00047 2.54939 D87 3.00780 0.00001 0.00000 0.00047 0.00047 3.00827 D88 -1.98553 0.00001 0.00000 0.00057 0.00057 -1.98495 D89 2.15465 0.00000 0.00000 0.00025 0.00025 2.15490 D90 2.07183 0.00000 0.00000 -0.00008 -0.00008 2.07175 D91 2.53072 0.00000 0.00000 -0.00009 -0.00009 2.53063 D92 -2.46261 0.00000 0.00000 0.00002 0.00002 -2.46259 D93 1.67756 -0.00001 0.00000 -0.00030 -0.00030 1.67726 D94 3.10046 0.00000 0.00000 -0.00019 -0.00019 3.10027 D95 -2.72384 0.00000 0.00000 -0.00019 -0.00019 -2.72403 D96 -1.43398 0.00000 0.00000 -0.00009 -0.00009 -1.43407 D97 2.70619 -0.00001 0.00000 -0.00041 -0.00041 2.70579 D98 -2.02831 -0.00001 0.00000 -0.00024 -0.00024 -2.02855 D99 0.90216 0.00000 0.00000 0.00034 0.00034 0.90249 D100 -0.90336 0.00001 0.00000 -0.00016 -0.00016 -0.90352 D101 0.00023 0.00000 0.00000 -0.00005 -0.00005 0.00018 D102 0.41220 0.00001 0.00000 -0.00010 -0.00010 0.41210 D103 -1.38774 -0.00001 0.00000 0.00023 0.00023 -1.38750 D104 2.34191 -0.00003 0.00000 -0.00137 -0.00137 2.34055 D105 -0.35546 0.00000 0.00000 0.00010 0.00010 -0.35535 D106 0.05651 0.00001 0.00000 0.00006 0.00006 0.05657 D107 -1.74342 -0.00001 0.00000 0.00039 0.00039 -1.74303 D108 1.98623 -0.00003 0.00000 -0.00121 -0.00121 1.98502 D109 -2.02278 -0.00001 0.00000 -0.00041 -0.00041 -2.02319 D110 -1.61082 0.00000 0.00000 -0.00045 -0.00045 -1.61127 D111 2.87244 -0.00002 0.00000 -0.00012 -0.00012 2.87231 D112 0.31890 -0.00004 0.00000 -0.00172 -0.00172 0.31718 D113 0.76155 0.00002 0.00000 0.00083 0.00083 0.76238 D114 1.17351 0.00002 0.00000 0.00079 0.00079 1.17430 D115 -0.62642 0.00000 0.00000 0.00111 0.00111 -0.62531 D116 3.10323 -0.00001 0.00000 -0.00048 -0.00048 3.10274 D117 0.00039 0.00000 0.00000 -0.00004 -0.00004 0.00036 D118 -0.41005 -0.00001 0.00000 -0.00022 -0.00022 -0.41028 D119 1.38892 0.00001 0.00000 -0.00042 -0.00042 1.38850 D120 -2.34088 0.00003 0.00000 0.00121 0.00121 -2.33966 D121 0.35643 0.00000 0.00000 -0.00025 -0.00025 0.35619 D122 -0.05401 -0.00001 0.00000 -0.00044 -0.00044 -0.05445 D123 1.74496 0.00001 0.00000 -0.00063 -0.00063 1.74433 D124 -1.98484 0.00002 0.00000 0.00100 0.00100 -1.98383 D125 2.02287 0.00001 0.00000 0.00039 0.00039 2.02326 D126 1.61242 0.00000 0.00000 0.00021 0.00021 1.61263 D127 -2.87179 0.00002 0.00000 0.00001 0.00001 -2.87178 D128 -0.31840 0.00004 0.00000 0.00164 0.00164 -0.31676 D129 -0.76144 -0.00002 0.00000 -0.00085 -0.00085 -0.76229 D130 -1.17189 -0.00002 0.00000 -0.00103 -0.00103 -1.17292 D131 0.62709 0.00000 0.00000 -0.00123 -0.00123 0.62586 D132 -3.10271 0.00001 0.00000 0.00041 0.00041 -3.10231 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001996 0.001800 NO RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-1.325953D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406266 -0.000300 0.307520 2 1 0 -1.775276 -0.000709 1.318139 3 6 0 -0.981773 -1.206304 -0.236122 4 6 0 -0.982256 1.206195 -0.235453 5 1 0 -0.849772 -1.277924 -1.299794 6 1 0 -1.295992 -2.125985 0.225613 7 1 0 -0.850760 1.278661 -1.299126 8 1 0 -1.296580 2.125414 0.227135 9 6 0 1.406484 0.000096 -0.307241 10 1 0 1.776483 -0.000208 -1.317490 11 6 0 0.982113 -1.206054 0.236198 12 6 0 0.981919 1.206497 0.235531 13 1 0 0.849685 -1.277801 1.299809 14 1 0 1.296801 -2.125617 -0.225453 15 1 0 0.849958 1.279014 1.299145 16 1 0 1.296200 2.125776 -0.226968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075880 0.000000 3 C 1.389312 2.121045 0.000000 4 C 1.389329 2.121118 2.412500 0.000000 5 H 2.127314 3.056371 1.074221 2.705776 0.000000 6 H 2.130119 2.437237 1.075986 3.378526 1.801439 7 H 2.127355 3.056402 2.705955 1.074218 2.556585 8 H 2.130059 2.437178 3.378470 1.075988 3.756841 9 C 2.879147 3.572877 2.676608 2.676921 2.776542 10 H 3.573590 4.422842 3.198750 3.199509 2.920631 11 C 2.676431 3.197913 2.019885 3.146450 2.391702 12 C 2.676746 3.198673 3.146451 2.019854 3.447414 13 H 2.775961 2.919198 2.391325 3.447213 3.105815 14 H 3.479598 4.041728 2.457061 4.036728 2.545696 15 H 2.776780 2.920600 3.448056 2.391088 4.022623 16 H 3.479827 4.042679 4.036335 2.457043 4.164291 6 7 8 9 10 6 H 0.000000 7 H 3.756950 0.000000 8 H 4.251399 1.801449 0.000000 9 C 3.479587 2.777357 3.479812 0.000000 10 H 4.042301 2.922029 4.043248 1.075873 0.000000 11 C 2.456857 3.448254 4.036237 1.389321 2.121092 12 C 4.036635 2.391463 2.456835 1.389338 2.121166 13 H 2.545043 4.022621 4.164008 2.127359 3.056379 14 H 2.631736 4.165801 5.000172 2.130111 2.437212 15 H 4.165524 3.105391 2.544254 2.127399 3.056409 16 H 5.000176 2.544909 2.632246 2.130052 2.437153 11 12 13 14 15 11 C 0.000000 12 C 2.412552 0.000000 13 H 1.074222 2.705904 0.000000 14 H 1.075986 3.378556 1.801424 0.000000 15 H 2.706083 1.074219 2.556815 3.757070 0.000000 16 H 3.378500 1.075988 3.756962 4.251393 1.801432 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 -1.412549 -0.000118 0.277375 2 1 0 -1.803032 -0.000471 1.279892 3 6 0 -0.976738 -1.206187 -0.257092 4 6 0 -0.976872 1.206312 -0.256428 5 1 0 -0.822090 -1.277828 -1.317706 6 1 0 -1.300873 -2.125820 0.197833 7 1 0 -0.822707 1.278758 -1.317054 8 1 0 -1.300854 2.125579 0.199352 9 6 0 1.412674 -0.000147 -0.277250 10 1 0 1.804138 -0.000507 -1.279377 11 6 0 0.976626 -1.206232 0.257010 12 6 0 0.976810 1.206319 0.256346 13 1 0 0.821531 -1.277959 1.317555 14 1 0 1.300951 -2.125843 -0.197825 15 1 0 0.822203 1.278856 1.316903 16 1 0 1.301023 2.125550 -0.199343 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904729 4.0348161 2.4718281 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.7683610573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619321967 A.U. after 8 cycles Convg = 0.2634D-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 0.000169544 0.000000176 0.000093597 2 1 -0.000095573 0.000005603 -0.000040988 3 6 -0.000045831 0.000032161 -0.000069047 4 6 -0.000039881 -0.000035491 -0.000076448 5 1 -0.000042668 -0.000000695 -0.000024991 6 1 0.000026969 -0.000011664 0.000011307 7 1 -0.000048235 -0.000005722 -0.000029260 8 1 0.000025259 0.000015860 -0.000000090 9 6 -0.000153202 0.000000157 -0.000080961 10 1 0.000065048 0.000005606 0.000028671 11 6 0.000039792 0.000037914 0.000071753 12 6 0.000034285 -0.000041626 0.000079481 13 1 0.000058046 0.000002472 0.000023973 14 1 -0.000029147 -0.000013058 -0.000013197 15 1 0.000063364 -0.000008881 0.000028204 16 1 -0.000027769 0.000017188 -0.000002005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169544 RMS 0.000053248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031007 RMS 0.000008013 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 --- -0.02285 0.00796 0.01645 0.01743 0.02043 Eigenvalues --- 0.02099 0.02399 0.03240 0.03708 0.03905 Eigenvalues --- 0.04006 0.04160 0.04190 0.04469 0.04952 Eigenvalues --- 0.04953 0.05172 0.05209 0.05787 0.05981 Eigenvalues --- 0.06114 0.06820 0.06846 0.09642 0.10013 Eigenvalues --- 0.10373 0.10549 0.11470 0.24776 0.24947 Eigenvalues --- 0.25014 0.25906 0.26977 0.27553 0.27753 Eigenvalues --- 0.28229 0.31678 0.32333 0.32434 0.33066 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R11 R17 R25 R22 R19 1 0.31412 -0.31400 -0.23626 0.23604 -0.23553 R13 R21 R24 R12 R18 1 0.23532 0.16349 -0.16338 0.16035 -0.16024 RFO step: Lambda0=3.159647891D-12 Lambda=-6.05187415D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018774 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03312 -0.00001 0.00000 -0.00002 -0.00002 2.03309 R2 2.62542 -0.00001 0.00000 -0.00012 -0.00012 2.62530 R3 2.62545 -0.00001 0.00000 -0.00013 -0.00013 2.62532 R4 5.05772 -0.00001 0.00000 0.00073 0.00073 5.05846 R5 5.05832 -0.00001 0.00000 0.00063 0.00063 5.05895 R6 5.24581 0.00001 0.00000 0.00094 0.00094 5.24674 R7 5.24735 0.00000 0.00000 0.00069 0.00069 5.24805 R8 2.02998 0.00000 0.00000 0.00002 0.00002 2.03001 R9 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R10 5.05806 -0.00001 0.00000 0.00071 0.00071 5.05877 R11 3.81703 0.00001 0.00000 0.00155 0.00155 3.81858 R12 4.51895 0.00003 0.00000 0.00170 0.00170 4.52065 R13 4.64317 0.00000 0.00000 0.00070 0.00070 4.64388 R14 2.02998 0.00000 0.00000 0.00002 0.00002 2.03000 R15 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R16 5.05865 -0.00001 0.00000 0.00061 0.00061 5.05926 R17 3.81697 0.00001 0.00000 0.00155 0.00155 3.81853 R18 4.51850 0.00003 0.00000 0.00177 0.00177 4.52027 R19 4.64314 0.00000 0.00000 0.00070 0.00070 4.64384 R20 5.24690 0.00000 0.00000 0.00081 0.00081 5.24771 R21 4.51966 0.00002 0.00000 0.00160 0.00160 4.52126 R22 4.64279 0.00000 0.00000 0.00074 0.00074 4.64353 R23 5.24844 0.00000 0.00000 0.00057 0.00057 5.24901 R24 4.51921 0.00003 0.00000 0.00168 0.00168 4.52089 R25 4.64275 0.00000 0.00000 0.00074 0.00074 4.64349 R26 2.03310 0.00000 0.00000 -0.00002 -0.00002 2.03309 R27 2.62544 -0.00001 0.00000 -0.00012 -0.00012 2.62532 R28 2.62547 -0.00001 0.00000 -0.00013 -0.00013 2.62534 R29 2.02999 0.00000 0.00000 0.00002 0.00002 2.03001 R30 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R31 2.02998 0.00000 0.00000 0.00002 0.00002 2.03000 R32 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 A1 2.06239 0.00001 0.00000 0.00020 0.00020 2.06259 A2 2.06249 0.00000 0.00000 0.00018 0.00018 2.06266 A3 1.90809 0.00001 0.00000 0.00038 0.00038 1.90847 A4 1.90863 0.00001 0.00000 0.00029 0.00029 1.90892 A5 1.51355 0.00001 0.00000 0.00045 0.00045 1.51400 A6 1.51418 0.00001 0.00000 0.00035 0.00035 1.51452 A7 2.10325 0.00000 0.00000 -0.00004 -0.00004 2.10321 A8 1.67924 0.00000 0.00000 0.00013 0.00013 1.67937 A9 1.86649 0.00000 0.00000 0.00009 0.00009 1.86658 A10 1.67947 0.00000 0.00000 0.00009 0.00009 1.67956 A11 1.86640 0.00000 0.00000 0.00010 0.00010 1.86651 A12 0.93505 0.00000 0.00000 -0.00020 -0.00020 0.93485 A13 1.03792 -0.00001 0.00000 -0.00026 -0.00026 1.03766 A14 1.03797 -0.00001 0.00000 -0.00027 -0.00027 1.03770 A15 0.95703 -0.00001 0.00000 -0.00031 -0.00031 0.95672 A16 2.07474 0.00000 0.00000 0.00008 0.00008 2.07482 A17 2.07695 0.00000 0.00000 0.00013 0.00013 2.07708 A18 1.46236 0.00000 0.00000 -0.00013 -0.00013 1.46223 A19 2.22236 0.00000 0.00000 -0.00030 -0.00030 2.22207 A20 1.98648 0.00000 0.00000 0.00010 0.00010 1.98658 A21 2.14109 0.00001 0.00000 -0.00007 -0.00007 2.14103 A22 1.43579 0.00001 0.00000 0.00013 0.00013 1.43592 A23 2.28792 -0.00001 0.00000 -0.00048 -0.00048 2.28744 A24 1.49320 0.00000 0.00000 -0.00026 -0.00026 1.49293 A25 1.51993 -0.00001 0.00000 -0.00035 -0.00035 1.51958 A26 0.85949 0.00000 0.00000 -0.00021 -0.00021 0.85928 A27 0.85171 0.00000 0.00000 -0.00012 -0.00012 0.85159 A28 0.76090 0.00000 0.00000 -0.00017 -0.00017 0.76073 A29 2.07478 0.00000 0.00000 0.00007 0.00007 2.07485 A30 2.07682 0.00000 0.00000 0.00015 0.00015 2.07697 A31 1.46214 0.00000 0.00000 -0.00009 -0.00009 1.46205 A32 2.22266 0.00000 0.00000 -0.00034 -0.00034 2.22232 A33 1.98649 0.00000 0.00000 0.00010 0.00010 1.98659 A34 2.14081 0.00001 0.00000 -0.00002 -0.00002 2.14079 A35 1.43504 0.00001 0.00000 0.00025 0.00025 1.43529 A36 2.28778 -0.00001 0.00000 -0.00046 -0.00046 2.28732 A37 1.49263 0.00000 0.00000 -0.00017 -0.00017 1.49245 A38 1.52045 -0.00001 0.00000 -0.00044 -0.00044 1.52001 A39 0.85946 -0.00001 0.00000 -0.00020 -0.00020 0.85926 A40 0.85162 0.00000 0.00000 -0.00010 -0.00010 0.85151 A41 0.76094 0.00000 0.00000 -0.00017 -0.00017 0.76077 A42 0.93496 0.00000 0.00000 -0.00019 -0.00019 0.93477 A43 1.03771 0.00000 0.00000 -0.00024 -0.00024 1.03747 A44 1.90888 0.00001 0.00000 0.00025 0.00025 1.90913 A45 1.67934 0.00000 0.00000 0.00010 0.00010 1.67943 A46 1.03775 0.00000 0.00000 -0.00024 -0.00024 1.03751 A47 1.90942 0.00000 0.00000 0.00016 0.00016 1.90958 A48 1.67910 0.00000 0.00000 0.00013 0.00013 1.67924 A49 0.95672 -0.00001 0.00000 -0.00027 -0.00027 0.95644 A50 1.51443 0.00001 0.00000 0.00031 0.00031 1.51474 A51 1.86608 0.00000 0.00000 0.00013 0.00013 1.86622 A52 1.51505 0.00000 0.00000 0.00021 0.00021 1.51526 A53 1.86618 0.00000 0.00000 0.00012 0.00012 1.86629 A54 2.06246 0.00000 0.00000 0.00019 0.00019 2.06265 A55 2.06256 0.00000 0.00000 0.00016 0.00016 2.06272 A56 2.10330 0.00000 0.00000 -0.00005 -0.00005 2.10325 A57 0.85946 0.00000 0.00000 -0.00020 -0.00020 0.85926 A58 0.85178 0.00000 0.00000 -0.00012 -0.00012 0.85165 A59 1.46247 0.00000 0.00000 -0.00013 -0.00013 1.46234 A60 2.28821 -0.00001 0.00000 -0.00051 -0.00051 2.28770 A61 0.76089 0.00000 0.00000 -0.00016 -0.00016 0.76072 A62 2.14057 0.00001 0.00000 0.00000 0.00000 2.14058 A63 1.49350 -0.00001 0.00000 -0.00029 -0.00029 1.49321 A64 2.22259 0.00000 0.00000 -0.00032 -0.00032 2.22227 A65 1.43533 0.00001 0.00000 0.00019 0.00019 1.43552 A66 1.52011 -0.00001 0.00000 -0.00037 -0.00037 1.51974 A67 2.07479 0.00000 0.00000 0.00007 0.00007 2.07487 A68 2.07692 0.00000 0.00000 0.00014 0.00014 2.07705 A69 1.98645 0.00000 0.00000 0.00010 0.00010 1.98655 A70 0.85944 0.00000 0.00000 -0.00020 -0.00020 0.85924 A71 0.85169 0.00000 0.00000 -0.00011 -0.00011 0.85158 A72 1.46225 0.00000 0.00000 -0.00010 -0.00010 1.46216 A73 2.28808 -0.00001 0.00000 -0.00049 -0.00049 2.28759 A74 0.76093 0.00000 0.00000 -0.00017 -0.00017 0.76076 A75 2.14030 0.00001 0.00000 0.00005 0.00005 2.14035 A76 1.49294 0.00000 0.00000 -0.00021 -0.00021 1.49273 A77 2.22288 0.00000 0.00000 -0.00036 -0.00036 2.22252 A78 1.43458 0.00002 0.00000 0.00031 0.00031 1.43490 A79 1.52064 -0.00001 0.00000 -0.00046 -0.00046 1.52018 A80 2.07484 -0.00001 0.00000 0.00006 0.00006 2.07490 A81 2.07679 0.00000 0.00000 0.00015 0.00015 2.07695 A82 1.98646 0.00000 0.00000 0.00010 0.00010 1.98656 D1 2.87296 -0.00002 0.00000 -0.00056 -0.00056 2.87241 D2 0.31782 -0.00002 0.00000 -0.00117 -0.00117 0.31665 D3 -2.02212 -0.00001 0.00000 -0.00056 -0.00056 -2.02269 D4 -1.61017 -0.00001 0.00000 -0.00051 -0.00051 -1.61068 D5 -0.62528 0.00000 0.00000 0.00054 0.00054 -0.62474 D6 3.10276 0.00000 0.00000 -0.00008 -0.00008 3.10269 D7 0.76282 0.00001 0.00000 0.00054 0.00054 0.76335 D8 1.17477 0.00001 0.00000 0.00058 0.00058 1.17536 D9 -1.38774 -0.00001 0.00000 -0.00005 -0.00005 -1.38779 D10 2.34030 -0.00001 0.00000 -0.00066 -0.00066 2.33964 D11 0.00036 0.00000 0.00000 -0.00005 -0.00005 0.00030 D12 0.41231 0.00000 0.00000 0.00000 0.00000 0.41231 D13 -1.74327 -0.00001 0.00000 -0.00002 -0.00002 -1.74329 D14 1.98477 -0.00001 0.00000 -0.00064 -0.00064 1.98414 D15 -0.35517 0.00000 0.00000 -0.00002 -0.00002 -0.35520 D16 0.05678 0.00000 0.00000 0.00002 0.00002 0.05681 D17 -2.87244 0.00002 0.00000 0.00048 0.00048 -2.87195 D18 -0.31740 0.00002 0.00000 0.00111 0.00111 -0.31629 D19 2.02219 0.00001 0.00000 0.00055 0.00055 2.02275 D20 1.61153 0.00001 0.00000 0.00030 0.00030 1.61183 D21 0.62583 0.00000 0.00000 -0.00062 -0.00062 0.62520 D22 -3.10232 0.00000 0.00000 0.00001 0.00001 -3.10232 D23 -0.76273 -0.00001 0.00000 -0.00055 -0.00055 -0.76328 D24 -1.17340 -0.00002 0.00000 -0.00080 -0.00080 -1.17420 D25 1.38873 0.00001 0.00000 -0.00010 -0.00010 1.38863 D26 -2.33942 0.00001 0.00000 0.00052 0.00052 -2.33889 D27 0.00018 0.00000 0.00000 -0.00003 -0.00003 0.00014 D28 -0.41049 -0.00001 0.00000 -0.00029 -0.00029 -0.41078 D29 1.74456 0.00001 0.00000 -0.00018 -0.00018 1.74438 D30 -1.98359 0.00001 0.00000 0.00045 0.00045 -1.98314 D31 0.35601 0.00000 0.00000 -0.00011 -0.00011 0.35590 D32 -0.05466 -0.00001 0.00000 -0.00036 -0.00036 -0.05502 D33 2.46333 0.00000 0.00000 -0.00017 -0.00017 2.46316 D34 1.43496 0.00000 0.00000 -0.00010 -0.00010 1.43486 D35 -2.14340 -0.00001 0.00000 -0.00031 -0.00031 -2.14372 D36 1.98388 0.00000 0.00000 -0.00015 -0.00015 1.98374 D37 -1.67680 0.00001 0.00000 0.00021 0.00021 -1.67659 D38 -2.70517 0.00001 0.00000 0.00028 0.00028 -2.70489 D39 -0.00034 0.00000 0.00000 0.00006 0.00006 -0.00028 D40 -2.15624 0.00000 0.00000 0.00023 0.00023 -2.15601 D41 -2.07039 0.00000 0.00000 -0.00010 -0.00010 -2.07049 D42 -3.09876 0.00000 0.00000 -0.00003 -0.00003 -3.09880 D43 -0.39394 -0.00001 0.00000 -0.00025 -0.00025 -0.39419 D44 -2.54984 0.00000 0.00000 -0.00008 -0.00008 -2.54992 D45 -2.52916 0.00000 0.00000 -0.00013 -0.00013 -2.52930 D46 2.72565 0.00000 0.00000 -0.00006 -0.00006 2.72559 D47 -0.85271 -0.00001 0.00000 -0.00028 -0.00028 -0.85299 D48 -3.00861 0.00000 0.00000 -0.00011 -0.00011 -3.00872 D49 -2.46305 0.00000 0.00000 0.00013 0.00013 -2.46292 D50 -1.43456 0.00000 0.00000 0.00004 0.00004 -1.43452 D51 2.14235 0.00001 0.00000 0.00049 0.00049 2.14284 D52 -1.98538 0.00001 0.00000 0.00039 0.00039 -1.98499 D53 1.67710 -0.00001 0.00000 -0.00026 -0.00026 1.67684 D54 2.70559 -0.00001 0.00000 -0.00035 -0.00035 2.70524 D55 -0.00069 0.00000 0.00000 0.00010 0.00010 -0.00059 D56 2.15477 0.00000 0.00000 0.00000 0.00000 2.15477 D57 2.07173 0.00000 0.00000 -0.00011 -0.00011 2.07162 D58 3.10021 0.00000 0.00000 -0.00020 -0.00020 3.10002 D59 0.39394 0.00001 0.00000 0.00025 0.00025 0.39419 D60 2.54939 0.00000 0.00000 0.00015 0.00015 2.54955 D61 2.53061 0.00000 0.00000 -0.00009 -0.00009 2.53051 D62 -2.72409 0.00000 0.00000 -0.00018 -0.00018 -2.72427 D63 0.85282 0.00001 0.00000 0.00027 0.00027 0.85309 D64 3.00827 0.00000 0.00000 0.00017 0.00017 3.00844 D65 -0.39414 0.00000 0.00000 -0.00023 -0.00023 -0.39437 D66 -0.85291 -0.00001 0.00000 -0.00026 -0.00026 -0.85317 D67 -2.14404 -0.00001 0.00000 -0.00022 -0.00022 -2.14426 D68 -0.00069 0.00000 0.00000 0.00010 0.00010 -0.00059 D69 -2.54983 0.00000 0.00000 -0.00008 -0.00008 -2.54991 D70 -3.00860 0.00000 0.00000 -0.00011 -0.00011 -3.00872 D71 1.98345 0.00000 0.00000 -0.00007 -0.00007 1.98338 D72 -2.15638 0.00000 0.00000 0.00025 0.00025 -2.15613 D73 -2.07041 0.00000 0.00000 -0.00010 -0.00010 -2.07051 D74 -2.52919 0.00000 0.00000 -0.00013 -0.00013 -2.52932 D75 2.46287 0.00000 0.00000 -0.00009 -0.00009 2.46278 D76 -1.67696 0.00001 0.00000 0.00023 0.00023 -1.67673 D77 -3.09882 0.00000 0.00000 -0.00003 -0.00003 -3.09885 D78 2.72559 0.00000 0.00000 -0.00006 -0.00006 2.72553 D79 1.43446 0.00000 0.00000 -0.00001 -0.00001 1.43445 D80 -2.70537 0.00000 0.00000 0.00031 0.00031 -2.70506 D81 2.02971 0.00000 0.00000 0.00000 0.00000 2.02971 D82 0.39414 0.00000 0.00000 0.00023 0.00023 0.39437 D83 0.85302 0.00001 0.00000 0.00024 0.00024 0.85327 D84 2.14299 0.00001 0.00000 0.00040 0.00040 2.14338 D85 -0.00034 0.00000 0.00000 0.00006 0.00006 -0.00028 D86 2.54939 0.00000 0.00000 0.00015 0.00015 2.54954 D87 3.00827 0.00000 0.00000 0.00017 0.00017 3.00843 D88 -1.98495 0.00001 0.00000 0.00032 0.00032 -1.98463 D89 2.15490 0.00000 0.00000 -0.00001 -0.00001 2.15489 D90 2.07175 0.00000 0.00000 -0.00011 -0.00011 2.07164 D91 2.53063 0.00000 0.00000 -0.00010 -0.00010 2.53053 D92 -2.46259 0.00000 0.00000 0.00006 0.00006 -2.46254 D93 1.67726 -0.00001 0.00000 -0.00028 -0.00028 1.67699 D94 3.10027 0.00000 0.00000 -0.00020 -0.00020 3.10007 D95 -2.72403 0.00000 0.00000 -0.00019 -0.00019 -2.72422 D96 -1.43407 0.00000 0.00000 -0.00004 -0.00004 -1.43411 D97 2.70579 -0.00001 0.00000 -0.00037 -0.00037 2.70542 D98 -2.02855 -0.00001 0.00000 -0.00018 -0.00018 -2.02873 D99 0.90249 0.00000 0.00000 0.00005 0.00005 0.90255 D100 -0.90352 0.00001 0.00000 0.00011 0.00011 -0.90341 D101 0.00018 0.00000 0.00000 -0.00003 -0.00003 0.00014 D102 0.41210 0.00000 0.00000 0.00002 0.00002 0.41212 D103 -1.38750 -0.00001 0.00000 -0.00009 -0.00009 -1.38760 D104 2.34055 -0.00001 0.00000 -0.00068 -0.00068 2.33986 D105 -0.35535 0.00000 0.00000 0.00000 0.00000 -0.35536 D106 0.05657 0.00000 0.00000 0.00005 0.00005 0.05662 D107 -1.74303 -0.00001 0.00000 -0.00006 -0.00006 -1.74310 D108 1.98502 -0.00001 0.00000 -0.00066 -0.00066 1.98436 D109 -2.02319 -0.00001 0.00000 -0.00038 -0.00038 -2.02357 D110 -1.61127 -0.00001 0.00000 -0.00033 -0.00033 -1.61160 D111 2.87231 -0.00002 0.00000 -0.00044 -0.00044 2.87187 D112 0.31718 -0.00002 0.00000 -0.00103 -0.00103 0.31615 D113 0.76238 0.00001 0.00000 0.00058 0.00058 0.76295 D114 1.17430 0.00001 0.00000 0.00063 0.00063 1.17493 D115 -0.62531 0.00000 0.00000 0.00052 0.00052 -0.62479 D116 3.10274 0.00000 0.00000 -0.00007 -0.00007 3.10267 D117 0.00036 0.00000 0.00000 -0.00005 -0.00005 0.00030 D118 -0.41028 -0.00001 0.00000 -0.00031 -0.00031 -0.41059 D119 1.38850 0.00001 0.00000 -0.00006 -0.00006 1.38844 D120 -2.33966 0.00001 0.00000 0.00055 0.00055 -2.33912 D121 0.35619 0.00000 0.00000 -0.00013 -0.00013 0.35606 D122 -0.05445 -0.00001 0.00000 -0.00039 -0.00039 -0.05483 D123 1.74433 0.00001 0.00000 -0.00014 -0.00014 1.74419 D124 -1.98383 0.00001 0.00000 0.00047 0.00047 -1.98336 D125 2.02326 0.00001 0.00000 0.00037 0.00037 2.02363 D126 1.61263 0.00000 0.00000 0.00011 0.00011 1.61274 D127 -2.87178 0.00002 0.00000 0.00036 0.00036 -2.87142 D128 -0.31676 0.00002 0.00000 0.00097 0.00097 -0.31579 D129 -0.76229 -0.00001 0.00000 -0.00059 -0.00059 -0.76288 D130 -1.17292 -0.00002 0.00000 -0.00085 -0.00085 -1.17377 D131 0.62586 0.00000 0.00000 -0.00060 -0.00060 0.62525 D132 -3.10231 0.00000 0.00000 0.00001 0.00001 -3.10230 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001062 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-3.025981D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,11) 2.6764 -DE/DX = 0.0 ! ! R5 R(1,12) 2.6767 -DE/DX = 0.0 ! ! R6 R(1,13) 2.776 -DE/DX = 0.0 ! ! R7 R(1,15) 2.7768 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R9 R(3,6) 1.076 -DE/DX = 0.0 ! ! R10 R(3,9) 2.6766 -DE/DX = 0.0 ! ! R11 R(3,11) 2.0199 -DE/DX = 0.0 ! ! R12 R(3,13) 2.3913 -DE/DX = 0.0 ! ! R13 R(3,14) 2.4571 -DE/DX = 0.0 ! ! R14 R(4,7) 1.0742 -DE/DX = 0.0 ! ! R15 R(4,8) 1.076 -DE/DX = 0.0 ! ! R16 R(4,9) 2.6769 -DE/DX = 0.0 ! ! R17 R(4,12) 2.0199 -DE/DX = 0.0 ! ! R18 R(4,15) 2.3911 -DE/DX = 0.0 ! ! R19 R(4,16) 2.457 -DE/DX = 0.0 ! ! R20 R(5,9) 2.7765 -DE/DX = 0.0 ! ! R21 R(5,11) 2.3917 -DE/DX = 0.0 ! ! R22 R(6,11) 2.4569 -DE/DX = 0.0 ! ! R23 R(7,9) 2.7774 -DE/DX = 0.0 ! ! R24 R(7,12) 2.3915 -DE/DX = 0.0 ! ! R25 R(8,12) 2.4568 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R27 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R28 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R29 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R30 R(11,14) 1.076 -DE/DX = 0.0 ! ! R31 R(12,15) 1.0742 -DE/DX = 0.0 ! ! R32 R(12,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1664 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.1717 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.3253 -DE/DX = 0.0 ! ! A4 A(2,1,12) 109.3564 -DE/DX = 0.0 ! ! A5 A(2,1,13) 86.72 -DE/DX = 0.0 ! ! A6 A(2,1,15) 86.7559 -DE/DX = 0.0 ! ! A7 A(3,1,4) 120.5072 -DE/DX = 0.0 ! ! A8 A(3,1,12) 96.2134 -DE/DX = 0.0 ! ! A9 A(3,1,15) 106.9422 -DE/DX = 0.0 ! ! A10 A(4,1,11) 96.2268 -DE/DX = 0.0 ! ! A11 A(4,1,13) 106.937 -DE/DX = 0.0 ! ! A12 A(11,1,12) 53.5742 -DE/DX = 0.0 ! ! A13 A(11,1,15) 59.4687 -DE/DX = 0.0 ! ! A14 A(12,1,13) 59.4712 -DE/DX = 0.0 ! ! A15 A(13,1,15) 54.8336 -DE/DX = 0.0 ! ! A16 A(1,3,5) 118.8737 -DE/DX = 0.0 ! ! A17 A(1,3,6) 119.0002 -DE/DX = 0.0 ! ! A18 A(1,3,9) 83.7868 -DE/DX = 0.0 ! ! A19 A(1,3,14) 127.332 -DE/DX = 0.0 ! ! A20 A(5,3,6) 113.8167 -DE/DX = 0.0 ! ! A21 A(5,3,13) 122.6755 -DE/DX = 0.0 ! ! A22 A(5,3,14) 82.2645 -DE/DX = 0.0 ! ! A23 A(6,3,9) 131.0879 -DE/DX = 0.0 ! ! A24 A(6,3,13) 85.5538 -DE/DX = 0.0 ! ! A25 A(6,3,14) 87.0854 -DE/DX = 0.0 ! ! A26 A(9,3,13) 49.245 -DE/DX = 0.0 ! ! A27 A(9,3,14) 48.7992 -DE/DX = 0.0 ! ! A28 A(13,3,14) 43.5963 -DE/DX = 0.0 ! ! A29 A(1,4,7) 118.8764 -DE/DX = 0.0 ! ! A30 A(1,4,8) 118.9931 -DE/DX = 0.0 ! ! A31 A(1,4,9) 83.7742 -DE/DX = 0.0 ! ! A32 A(1,4,16) 127.349 -DE/DX = 0.0 ! ! A33 A(7,4,8) 113.8177 -DE/DX = 0.0 ! ! A34 A(7,4,15) 122.6595 -DE/DX = 0.0 ! ! A35 A(7,4,16) 82.2216 -DE/DX = 0.0 ! ! A36 A(8,4,9) 131.0804 -DE/DX = 0.0 ! ! A37 A(8,4,15) 85.5211 -DE/DX = 0.0 ! ! A38 A(8,4,16) 87.1154 -DE/DX = 0.0 ! ! A39 A(9,4,15) 49.2437 -DE/DX = 0.0 ! ! A40 A(9,4,16) 48.794 -DE/DX = 0.0 ! ! A41 A(15,4,16) 43.5988 -DE/DX = 0.0 ! ! A42 A(3,9,4) 53.5692 -DE/DX = 0.0 ! ! A43 A(3,9,7) 59.4563 -DE/DX = 0.0 ! ! A44 A(3,9,10) 109.3708 -DE/DX = 0.0 ! ! A45 A(3,9,12) 96.2188 -DE/DX = 0.0 ! ! A46 A(4,9,5) 59.4587 -DE/DX = 0.0 ! ! A47 A(4,9,10) 109.4019 -DE/DX = 0.0 ! ! A48 A(4,9,11) 96.2055 -DE/DX = 0.0 ! ! A49 A(5,9,7) 54.8159 -DE/DX = 0.0 ! ! A50 A(5,9,10) 86.7702 -DE/DX = 0.0 ! ! A51 A(5,9,12) 106.9188 -DE/DX = 0.0 ! ! A52 A(7,9,10) 86.8061 -DE/DX = 0.0 ! ! A53 A(7,9,11) 106.924 -DE/DX = 0.0 ! ! A54 A(10,9,11) 118.1705 -DE/DX = 0.0 ! ! A55 A(10,9,12) 118.1758 -DE/DX = 0.0 ! ! A56 A(11,9,12) 120.5102 -DE/DX = 0.0 ! ! A57 A(1,11,5) 49.2433 -DE/DX = 0.0 ! ! A58 A(1,11,6) 48.8032 -DE/DX = 0.0 ! ! A59 A(1,11,9) 83.7936 -DE/DX = 0.0 ! ! A60 A(1,11,14) 131.1047 -DE/DX = 0.0 ! ! A61 A(5,11,6) 43.5955 -DE/DX = 0.0 ! ! A62 A(5,11,13) 122.6458 -DE/DX = 0.0 ! ! A63 A(5,11,14) 85.5715 -DE/DX = 0.0 ! ! A64 A(6,11,9) 127.3448 -DE/DX = 0.0 ! ! A65 A(6,11,13) 82.2384 -DE/DX = 0.0 ! ! A66 A(6,11,14) 87.096 -DE/DX = 0.0 ! ! A67 A(9,11,13) 118.8769 -DE/DX = 0.0 ! ! A68 A(9,11,14) 118.9987 -DE/DX = 0.0 ! ! A69 A(13,11,14) 113.815 -DE/DX = 0.0 ! ! A70 A(1,12,7) 49.242 -DE/DX = 0.0 ! ! A71 A(1,12,8) 48.798 -DE/DX = 0.0 ! ! A72 A(1,12,9) 83.7809 -DE/DX = 0.0 ! ! A73 A(1,12,16) 131.0973 -DE/DX = 0.0 ! ! A74 A(7,12,8) 43.5981 -DE/DX = 0.0 ! ! A75 A(7,12,15) 122.6299 -DE/DX = 0.0 ! ! A76 A(7,12,16) 85.539 -DE/DX = 0.0 ! ! A77 A(8,12,9) 127.3618 -DE/DX = 0.0 ! ! A78 A(8,12,15) 82.1956 -DE/DX = 0.0 ! ! A79 A(8,12,16) 87.1262 -DE/DX = 0.0 ! ! A80 A(9,12,15) 118.8795 -DE/DX = 0.0 ! ! A81 A(9,12,16) 118.9916 -DE/DX = 0.0 ! ! A82 A(15,12,16) 113.816 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 164.6087 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 18.2099 -DE/DX = 0.0 ! ! D3 D(2,1,3,9) -115.8592 -DE/DX = 0.0 ! ! D4 D(2,1,3,14) -92.2559 -DE/DX = 0.0 ! ! D5 D(4,1,3,5) -35.8259 -DE/DX = 0.0 ! ! D6 D(4,1,3,6) 177.7753 -DE/DX = 0.0 ! ! D7 D(4,1,3,9) 43.7062 -DE/DX = 0.0 ! ! D8 D(4,1,3,14) 67.3095 -DE/DX = 0.0 ! ! D9 D(12,1,3,5) -79.5117 -DE/DX = 0.0 ! ! D10 D(12,1,3,6) 134.0895 -DE/DX = 0.0 ! ! D11 D(12,1,3,9) 0.0204 -DE/DX = 0.0 ! ! D12 D(12,1,3,14) 23.6237 -DE/DX = 0.0 ! ! D13 D(15,1,3,5) -99.8821 -DE/DX = 0.0 ! ! D14 D(15,1,3,6) 113.7192 -DE/DX = 0.0 ! ! D15 D(15,1,3,9) -20.3499 -DE/DX = 0.0 ! ! D16 D(15,1,3,14) 3.2534 -DE/DX = 0.0 ! ! D17 D(2,1,4,7) -164.5784 -DE/DX = 0.0 ! ! D18 D(2,1,4,8) -18.1856 -DE/DX = 0.0 ! ! D19 D(2,1,4,9) 115.8632 -DE/DX = 0.0 ! ! D20 D(2,1,4,16) 92.3337 -DE/DX = 0.0 ! ! D21 D(3,1,4,7) 35.8572 -DE/DX = 0.0 ! ! D22 D(3,1,4,8) -177.75 -DE/DX = 0.0 ! ! D23 D(3,1,4,9) -43.7011 -DE/DX = 0.0 ! ! D24 D(3,1,4,16) -67.2306 -DE/DX = 0.0 ! ! D25 D(11,1,4,7) 79.5685 -DE/DX = 0.0 ! ! D26 D(11,1,4,8) -134.0387 -DE/DX = 0.0 ! ! D27 D(11,1,4,9) 0.0102 -DE/DX = 0.0 ! ! D28 D(11,1,4,16) -23.5193 -DE/DX = 0.0 ! ! D29 D(13,1,4,7) 99.956 -DE/DX = 0.0 ! ! D30 D(13,1,4,8) -113.6512 -DE/DX = 0.0 ! ! D31 D(13,1,4,9) 20.3977 -DE/DX = 0.0 ! ! D32 D(13,1,4,16) -3.1318 -DE/DX = 0.0 ! ! D33 D(2,1,11,5) 141.1382 -DE/DX = 0.0 ! ! D34 D(2,1,11,6) 82.2169 -DE/DX = 0.0 ! ! D35 D(2,1,11,9) -122.808 -DE/DX = 0.0 ! ! D36 D(2,1,11,14) 113.668 -DE/DX = 0.0 ! ! D37 D(4,1,11,5) -96.0734 -DE/DX = 0.0 ! ! D38 D(4,1,11,6) -154.9947 -DE/DX = 0.0 ! ! D39 D(4,1,11,9) -0.0196 -DE/DX = 0.0 ! ! D40 D(4,1,11,14) -123.5436 -DE/DX = 0.0 ! ! D41 D(12,1,11,5) -118.6246 -DE/DX = 0.0 ! ! D42 D(12,1,11,6) -177.546 -DE/DX = 0.0 ! ! D43 D(12,1,11,9) -22.5709 -DE/DX = 0.0 ! ! D44 D(12,1,11,14) -146.0948 -DE/DX = 0.0 ! ! D45 D(15,1,11,5) -144.9104 -DE/DX = 0.0 ! ! D46 D(15,1,11,6) 156.1683 -DE/DX = 0.0 ! ! D47 D(15,1,11,9) -48.8566 -DE/DX = 0.0 ! ! D48 D(15,1,11,14) -172.3806 -DE/DX = 0.0 ! ! D49 D(2,1,12,7) -141.1224 -DE/DX = 0.0 ! ! D50 D(2,1,12,8) -82.1944 -DE/DX = 0.0 ! ! D51 D(2,1,12,9) 122.7476 -DE/DX = 0.0 ! ! D52 D(2,1,12,16) -113.754 -DE/DX = 0.0 ! ! D53 D(3,1,12,7) 96.0906 -DE/DX = 0.0 ! ! D54 D(3,1,12,8) 155.0186 -DE/DX = 0.0 ! ! D55 D(3,1,12,9) -0.0394 -DE/DX = 0.0 ! ! D56 D(3,1,12,16) 123.459 -DE/DX = 0.0 ! ! D57 D(11,1,12,7) 118.7011 -DE/DX = 0.0 ! ! D58 D(11,1,12,8) 177.6291 -DE/DX = 0.0 ! ! D59 D(11,1,12,9) 22.5711 -DE/DX = 0.0 ! ! D60 D(11,1,12,16) 146.0695 -DE/DX = 0.0 ! ! D61 D(13,1,12,7) 144.993 -DE/DX = 0.0 ! ! D62 D(13,1,12,8) -156.079 -DE/DX = 0.0 ! ! D63 D(13,1,12,9) 48.863 -DE/DX = 0.0 ! ! D64 D(13,1,12,16) 172.3614 -DE/DX = 0.0 ! ! D65 D(1,3,9,4) -22.5824 -DE/DX = 0.0 ! ! D66 D(1,3,9,7) -48.8682 -DE/DX = 0.0 ! ! D67 D(1,3,9,10) -122.8447 -DE/DX = 0.0 ! ! D68 D(1,3,9,12) -0.0394 -DE/DX = 0.0 ! ! D69 D(6,3,9,4) -146.0944 -DE/DX = 0.0 ! ! D70 D(6,3,9,7) -172.3802 -DE/DX = 0.0 ! ! D71 D(6,3,9,10) 113.6433 -DE/DX = 0.0 ! ! D72 D(6,3,9,12) -123.5514 -DE/DX = 0.0 ! ! D73 D(13,3,9,4) -118.6259 -DE/DX = 0.0 ! ! D74 D(13,3,9,7) -144.9117 -DE/DX = 0.0 ! ! D75 D(13,3,9,10) 141.1119 -DE/DX = 0.0 ! ! D76 D(13,3,9,12) -96.0828 -DE/DX = 0.0 ! ! D77 D(14,3,9,4) -177.5494 -DE/DX = 0.0 ! ! D78 D(14,3,9,7) 156.1648 -DE/DX = 0.0 ! ! D79 D(14,3,9,10) 82.1884 -DE/DX = 0.0 ! ! D80 D(14,3,9,12) -155.0063 -DE/DX = 0.0 ! ! D81 D(11,3,13,1) 116.294 -DE/DX = 0.0 ! ! D82 D(1,4,9,3) 22.5827 -DE/DX = 0.0 ! ! D83 D(1,4,9,5) 48.8746 -DE/DX = 0.0 ! ! D84 D(1,4,9,10) 122.7842 -DE/DX = 0.0 ! ! D85 D(1,4,9,11) -0.0196 -DE/DX = 0.0 ! ! D86 D(8,4,9,3) 146.0691 -DE/DX = 0.0 ! ! D87 D(8,4,9,5) 172.361 -DE/DX = 0.0 ! ! D88 D(8,4,9,10) -113.7294 -DE/DX = 0.0 ! ! D89 D(8,4,9,11) 123.4668 -DE/DX = 0.0 ! ! D90 D(15,4,9,3) 118.7024 -DE/DX = 0.0 ! ! D91 D(15,4,9,5) 144.9943 -DE/DX = 0.0 ! ! D92 D(15,4,9,10) -141.0961 -DE/DX = 0.0 ! ! D93 D(15,4,9,11) 96.1 -DE/DX = 0.0 ! ! D94 D(16,4,9,3) 177.6325 -DE/DX = 0.0 ! ! D95 D(16,4,9,5) -156.0756 -DE/DX = 0.0 ! ! D96 D(16,4,9,10) -82.166 -DE/DX = 0.0 ! ! D97 D(16,4,9,11) 155.0301 -DE/DX = 0.0 ! ! D98 D(12,4,15,1) -116.2272 -DE/DX = 0.0 ! ! D99 D(3,5,9,11) 51.7091 -DE/DX = 0.0 ! ! D100 D(4,7,9,12) -51.768 -DE/DX = 0.0 ! ! D101 D(4,9,11,1) 0.0102 -DE/DX = 0.0 ! ! D102 D(4,9,11,6) 23.6117 -DE/DX = 0.0 ! ! D103 D(4,9,11,13) -79.4982 -DE/DX = 0.0 ! ! D104 D(4,9,11,14) 134.1034 -DE/DX = 0.0 ! ! D105 D(7,9,11,1) -20.3602 -DE/DX = 0.0 ! ! D106 D(7,9,11,6) 3.2413 -DE/DX = 0.0 ! ! D107 D(7,9,11,13) -99.8685 -DE/DX = 0.0 ! ! D108 D(7,9,11,14) 113.7331 -DE/DX = 0.0 ! ! D109 D(10,9,11,1) -115.9202 -DE/DX = 0.0 ! ! D110 D(10,9,11,6) -92.3188 -DE/DX = 0.0 ! ! D111 D(10,9,11,13) 164.5714 -DE/DX = 0.0 ! ! D112 D(10,9,11,14) 18.173 -DE/DX = 0.0 ! ! D113 D(12,9,11,1) 43.6809 -DE/DX = 0.0 ! ! D114 D(12,9,11,6) 67.2824 -DE/DX = 0.0 ! ! D115 D(12,9,11,13) -35.8275 -DE/DX = 0.0 ! ! D116 D(12,9,11,14) 177.7741 -DE/DX = 0.0 ! ! D117 D(3,9,12,1) 0.0204 -DE/DX = 0.0 ! ! D118 D(3,9,12,8) -23.5071 -DE/DX = 0.0 ! ! D119 D(3,9,12,15) 79.5551 -DE/DX = 0.0 ! ! D120 D(3,9,12,16) -134.0528 -DE/DX = 0.0 ! ! D121 D(5,9,12,1) 20.4079 -DE/DX = 0.0 ! ! D122 D(5,9,12,8) -3.1197 -DE/DX = 0.0 ! ! D123 D(5,9,12,15) 99.9426 -DE/DX = 0.0 ! ! D124 D(5,9,12,16) -113.6653 -DE/DX = 0.0 ! ! D125 D(10,9,12,1) 115.9243 -DE/DX = 0.0 ! ! D126 D(10,9,12,8) 92.3967 -DE/DX = 0.0 ! ! D127 D(10,9,12,15) -164.541 -DE/DX = 0.0 ! ! D128 D(10,9,12,16) -18.1489 -DE/DX = 0.0 ! ! D129 D(11,9,12,1) -43.6758 -DE/DX = 0.0 ! ! D130 D(11,9,12,8) -67.2033 -DE/DX = 0.0 ! ! D131 D(11,9,12,15) 35.8589 -DE/DX = 0.0 ! ! D132 D(11,9,12,16) -177.749 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406266 -0.000300 0.307520 2 1 0 -1.775276 -0.000709 1.318139 3 6 0 -0.981773 -1.206304 -0.236122 4 6 0 -0.982256 1.206195 -0.235453 5 1 0 -0.849772 -1.277924 -1.299794 6 1 0 -1.295992 -2.125985 0.225613 7 1 0 -0.850760 1.278661 -1.299126 8 1 0 -1.296580 2.125414 0.227135 9 6 0 1.406484 0.000096 -0.307241 10 1 0 1.776483 -0.000208 -1.317490 11 6 0 0.982113 -1.206054 0.236198 12 6 0 0.981919 1.206497 0.235531 13 1 0 0.849685 -1.277801 1.299809 14 1 0 1.296801 -2.125617 -0.225453 15 1 0 0.849958 1.279014 1.299145 16 1 0 1.296200 2.125776 -0.226968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075880 0.000000 3 C 1.389312 2.121045 0.000000 4 C 1.389329 2.121118 2.412500 0.000000 5 H 2.127314 3.056371 1.074221 2.705776 0.000000 6 H 2.130119 2.437237 1.075986 3.378526 1.801439 7 H 2.127355 3.056402 2.705955 1.074218 2.556585 8 H 2.130059 2.437178 3.378470 1.075988 3.756841 9 C 2.879147 3.572877 2.676608 2.676921 2.776542 10 H 3.573590 4.422842 3.198750 3.199509 2.920631 11 C 2.676431 3.197913 2.019885 3.146450 2.391702 12 C 2.676746 3.198673 3.146451 2.019854 3.447414 13 H 2.775961 2.919198 2.391325 3.447213 3.105815 14 H 3.479598 4.041728 2.457061 4.036728 2.545696 15 H 2.776780 2.920600 3.448056 2.391088 4.022623 16 H 3.479827 4.042679 4.036335 2.457043 4.164291 6 7 8 9 10 6 H 0.000000 7 H 3.756950 0.000000 8 H 4.251399 1.801449 0.000000 9 C 3.479587 2.777357 3.479812 0.000000 10 H 4.042301 2.922029 4.043248 1.075873 0.000000 11 C 2.456857 3.448254 4.036237 1.389321 2.121092 12 C 4.036635 2.391463 2.456835 1.389338 2.121166 13 H 2.545043 4.022621 4.164008 2.127359 3.056379 14 H 2.631736 4.165801 5.000172 2.130111 2.437212 15 H 4.165524 3.105391 2.544254 2.127399 3.056409 16 H 5.000176 2.544909 2.632246 2.130052 2.437153 11 12 13 14 15 11 C 0.000000 12 C 2.412552 0.000000 13 H 1.074222 2.705904 0.000000 14 H 1.075986 3.378556 1.801424 0.000000 15 H 2.706083 1.074219 2.556815 3.757070 0.000000 16 H 3.378500 1.075988 3.756962 4.251393 1.801432 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 -1.412549 -0.000118 0.277375 2 1 0 -1.803032 -0.000471 1.279892 3 6 0 -0.976738 -1.206187 -0.257092 4 6 0 -0.976872 1.206312 -0.256428 5 1 0 -0.822090 -1.277828 -1.317706 6 1 0 -1.300873 -2.125820 0.197833 7 1 0 -0.822707 1.278758 -1.317054 8 1 0 -1.300854 2.125579 0.199352 9 6 0 1.412674 -0.000147 -0.277250 10 1 0 1.804138 -0.000507 -1.279377 11 6 0 0.976626 -1.206232 0.257010 12 6 0 0.976810 1.206319 0.256346 13 1 0 0.821531 -1.277959 1.317555 14 1 0 1.300951 -2.125843 -0.197825 15 1 0 0.822203 1.278856 1.316903 16 1 0 1.301023 2.125550 -0.199343 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904729 4.0348161 2.4718281 ********************************************************************** 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 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03223 -0.95531 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74766 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57223 -0.52888 -0.50788 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47907 -0.33724 -0.28105 Alpha virt. eigenvalues -- 0.14400 0.20691 0.28004 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32787 0.33098 0.34116 0.37751 0.38021 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41870 0.53011 0.53984 Alpha virt. eigenvalues -- 0.57301 0.57358 0.87994 0.88836 0.89381 Alpha virt. eigenvalues -- 0.93599 0.97949 0.98264 1.06944 1.07132 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12112 1.14716 1.20023 Alpha virt. eigenvalues -- 1.26128 1.28947 1.29567 1.31542 1.33174 Alpha virt. eigenvalues -- 1.34296 1.38368 1.40639 1.41958 1.43380 Alpha virt. eigenvalues -- 1.45959 1.48840 1.61260 1.62723 1.67694 Alpha virt. eigenvalues -- 1.77704 1.95879 2.00071 2.28259 2.30809 Alpha virt. eigenvalues -- 2.75400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303616 0.407690 0.438445 0.438453 -0.049702 -0.044476 2 H 0.407690 0.468953 -0.042453 -0.042439 0.002278 -0.002381 3 C 0.438445 -0.042453 5.373488 -0.112806 0.397042 0.387646 4 C 0.438453 -0.042439 -0.112806 5.373443 0.000550 0.003386 5 H -0.049702 0.002278 0.397042 0.000550 0.474403 -0.024073 6 H -0.044476 -0.002381 0.387646 0.003386 -0.024073 0.471722 7 H -0.049693 0.002277 0.000548 0.397044 0.001855 -0.000042 8 H -0.044491 -0.002383 0.003387 0.387649 -0.000042 -0.000062 9 C -0.052676 0.000011 -0.055852 -0.055812 -0.006385 0.001084 10 H 0.000010 0.000004 0.000216 0.000220 0.000401 -0.000016 11 C -0.055890 0.000216 0.093273 -0.018445 -0.021036 -0.010566 12 C -0.055849 0.000221 -0.018445 0.093267 0.000462 0.000187 13 H -0.006403 0.000403 -0.021071 0.000462 0.000964 -0.000567 14 H 0.001085 -0.000017 -0.010549 0.000187 -0.000565 -0.000292 15 H -0.006394 0.000401 0.000461 -0.021080 -0.000005 -0.000011 16 H 0.001085 -0.000017 0.000187 -0.010548 -0.000011 0.000000 7 8 9 10 11 12 1 C -0.049693 -0.044491 -0.052676 0.000010 -0.055890 -0.055849 2 H 0.002277 -0.002383 0.000011 0.000004 0.000216 0.000221 3 C 0.000548 0.003387 -0.055852 0.000216 0.093273 -0.018445 4 C 0.397044 0.387649 -0.055812 0.000220 -0.018445 0.093267 5 H 0.001855 -0.000042 -0.006385 0.000401 -0.021036 0.000462 6 H -0.000042 -0.000062 0.001084 -0.000016 -0.010566 0.000187 7 H 0.474390 -0.024076 -0.006377 0.000399 0.000461 -0.021046 8 H -0.024076 0.471764 0.001084 -0.000016 0.000187 -0.010565 9 C -0.006377 0.001084 5.303559 0.407692 0.438436 0.438443 10 H 0.000399 -0.000016 0.407692 0.468893 -0.042437 -0.042423 11 C 0.000461 0.000187 0.438436 -0.042437 5.373467 -0.112779 12 C -0.021046 -0.010565 0.438443 -0.042423 -0.112779 5.373422 13 H -0.000005 -0.000011 -0.049702 0.002277 0.397057 0.000555 14 H -0.000011 0.000000 -0.044477 -0.002381 0.387646 0.003385 15 H 0.000964 -0.000569 -0.049693 0.002276 0.000553 0.397059 16 H -0.000568 -0.000291 -0.044491 -0.002383 0.003386 0.387648 13 14 15 16 1 C -0.006403 0.001085 -0.006394 0.001085 2 H 0.000403 -0.000017 0.000401 -0.000017 3 C -0.021071 -0.010549 0.000461 0.000187 4 C 0.000462 0.000187 -0.021080 -0.010548 5 H 0.000964 -0.000565 -0.000005 -0.000011 6 H -0.000567 -0.000292 -0.000011 0.000000 7 H -0.000005 -0.000011 0.000964 -0.000568 8 H -0.000011 0.000000 -0.000569 -0.000291 9 C -0.049702 -0.044477 -0.049693 -0.044491 10 H 0.002277 -0.002381 0.002276 -0.002383 11 C 0.397057 0.387646 0.000553 0.003386 12 C 0.000555 0.003385 0.397059 0.387648 13 H 0.474429 -0.024077 0.001853 -0.000042 14 H -0.024077 0.471725 -0.000042 -0.000062 15 H 0.001853 -0.000042 0.474417 -0.024080 16 H -0.000042 -0.000062 -0.024080 0.471766 Mulliken atomic charges: 1 1 C -0.224811 2 H 0.207235 3 C -0.433518 4 C -0.433531 5 H 0.223865 6 H 0.218461 7 H 0.223878 8 H 0.218436 9 C -0.224844 10 H 0.207269 11 C -0.433530 12 C -0.433543 13 H 0.223877 14 H 0.218445 15 H 0.223890 16 H 0.218420 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017576 3 C 0.008808 4 C 0.008783 9 C -0.017575 11 C 0.008793 12 C 0.008767 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8407 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0006 Z= -0.0001 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3828 YY= -35.6403 ZZ= -36.8786 XY= 0.0001 XZ= -2.0277 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4156 YY= 3.3269 ZZ= 2.0887 XY= 0.0001 XZ= -2.0277 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0098 YYY= -0.0047 ZZZ= 0.0005 XYY= -0.0003 XXY= -0.0031 XXZ= -0.0067 XZZ= -0.0022 YZZ= 0.0023 YYZ= 0.0006 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6036 YYYY= -308.2597 ZZZZ= -86.4831 XXXY= 0.0007 XXXZ= -13.2233 YYYX= 0.0002 YYYZ= 0.0001 ZZZX= -2.6624 ZZZY= 0.0000 XXYY= -111.4652 XXZZ= -73.4679 YYZZ= -68.8280 XXYZ= 0.0001 YYXZ= -4.0321 ZZXY= 0.0000 N-N= 2.317683610573D+02 E-N=-1.001877086055D+03 KE= 2.312271077589D+02 1|1|UNPC-CHWS-132|FTS|RHF|3-21G|C6H10|XL3209|20-Mar-2012|0||# opt=(ts, modredundant) freq hf/3-21g geom=connectivity||Title Card Required||0, 1|C,-1.4062655831,-0.0003000228,0.3075203806|H,-1.7752757822,-0.000708 9918,1.3181385401|C,-0.9817729284,-1.2063043565,-0.2361219397|C,-0.982 2561193,1.2061950691,-0.23545267|H,-0.8497720514,-1.2779240929,-1.2997 936545|H,-1.2959920469,-2.125985169,0.2256125128|H,-0.8507600638,1.278 6611052,-1.2991258813|H,-1.296580388,2.125413984,0.2271345832|C,1.4064 835829,0.0000958309,-0.3072410194|H,1.7764832354,-0.0002081981,-1.3174 895915|C,0.9821129161,-1.2060543033,0.2361976517|C,0.9819194058,1.2064 974403,0.2355312902|H,0.8496849321,-1.2778014539,1.2998089861|H,1.2968 010319,-2.1256167092,-0.2254530033|H,0.8499580822,1.2790136085,1.29914 48586|H,1.2961995067,2.1257756094,-0.2269682135||Version=IA32W-G09RevB .01|State=1-A|HF=-231.619322|RMSD=2.634e-009|RMSF=5.325e-005|Dipole=0. 0001101,-0.0002253,-0.0000305|Quadrupole=-4.0881135,2.4734714,1.614642 1,-0.0009139,-1.3872099,-0.0001921|PG=C01 [X(C6H10)]||@ Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 15:57:55 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: Z:\3rdyearphysicallab\TS\ts_chair_d\ts_chair_d.chk Charge = 0 Multiplicity = 1 C,0,-1.4062655831,-0.0003000228,0.3075203806 H,0,-1.7752757822,-0.0007089918,1.3181385401 C,0,-0.9817729284,-1.2063043565,-0.2361219397 C,0,-0.9822561193,1.2061950691,-0.23545267 H,0,-0.8497720514,-1.2779240929,-1.2997936545 H,0,-1.2959920469,-2.125985169,0.2256125128 H,0,-0.8507600638,1.2786611052,-1.2991258813 H,0,-1.296580388,2.125413984,0.2271345832 C,0,1.4064835829,0.0000958309,-0.3072410194 H,0,1.7764832354,-0.0002081981,-1.3174895915 C,0,0.9821129161,-1.2060543033,0.2361976517 C,0,0.9819194058,1.2064974403,0.2355312902 H,0,0.8496849321,-1.2778014539,1.2998089861 H,0,1.2968010319,-2.1256167092,-0.2254530033 H,0,0.8499580822,1.2790136085,1.2991448586 H,0,1.2961995067,2.1257756094,-0.2269682135 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.6764 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.6767 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.776 calculate D2E/DX2 analytically ! ! R7 R(1,15) 2.7768 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.076 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.6766 calculate D2E/DX2 analytically ! ! R11 R(3,11) 2.0199 calculate D2E/DX2 analytically ! ! R12 R(3,13) 2.3913 calculate D2E/DX2 analytically ! ! R13 R(3,14) 2.4571 calculate D2E/DX2 analytically ! ! R14 R(4,7) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(4,8) 1.076 calculate D2E/DX2 analytically ! ! R16 R(4,9) 2.6769 calculate D2E/DX2 analytically ! ! R17 R(4,12) 2.0199 calculate D2E/DX2 analytically ! ! R18 R(4,15) 2.3911 calculate D2E/DX2 analytically ! ! R19 R(4,16) 2.457 calculate D2E/DX2 analytically ! ! R20 R(5,9) 2.7765 calculate D2E/DX2 analytically ! ! R21 R(5,11) 2.3917 calculate D2E/DX2 analytically ! ! R22 R(6,11) 2.4569 calculate D2E/DX2 analytically ! ! R23 R(7,9) 2.7774 calculate D2E/DX2 analytically ! ! R24 R(7,12) 2.3915 calculate D2E/DX2 analytically ! ! R25 R(8,12) 2.4568 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R28 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R29 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R30 R(11,14) 1.076 calculate D2E/DX2 analytically ! ! R31 R(12,15) 1.0742 calculate D2E/DX2 analytically ! ! R32 R(12,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1664 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.1717 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.3253 calculate D2E/DX2 analytically ! ! A4 A(2,1,12) 109.3564 calculate D2E/DX2 analytically ! ! A5 A(2,1,13) 86.72 calculate D2E/DX2 analytically ! ! A6 A(2,1,15) 86.7559 calculate D2E/DX2 analytically ! ! A7 A(3,1,4) 120.5072 calculate D2E/DX2 analytically ! ! A8 A(3,1,12) 96.2134 calculate D2E/DX2 analytically ! ! A9 A(3,1,15) 106.9422 calculate D2E/DX2 analytically ! ! A10 A(4,1,11) 96.2268 calculate D2E/DX2 analytically ! ! A11 A(4,1,13) 106.937 calculate D2E/DX2 analytically ! ! A12 A(11,1,12) 53.5742 calculate D2E/DX2 analytically ! ! A13 A(11,1,15) 59.4687 calculate D2E/DX2 analytically ! ! A14 A(12,1,13) 59.4712 calculate D2E/DX2 analytically ! ! A15 A(13,1,15) 54.8336 calculate D2E/DX2 analytically ! ! A16 A(1,3,5) 118.8737 calculate D2E/DX2 analytically ! ! A17 A(1,3,6) 119.0002 calculate D2E/DX2 analytically ! ! A18 A(1,3,9) 83.7868 calculate D2E/DX2 analytically ! ! A19 A(1,3,14) 127.332 calculate D2E/DX2 analytically ! ! A20 A(5,3,6) 113.8167 calculate D2E/DX2 analytically ! ! A21 A(5,3,13) 122.6755 calculate D2E/DX2 analytically ! ! A22 A(5,3,14) 82.2645 calculate D2E/DX2 analytically ! ! A23 A(6,3,9) 131.0879 calculate D2E/DX2 analytically ! ! A24 A(6,3,13) 85.5538 calculate D2E/DX2 analytically ! ! A25 A(6,3,14) 87.0854 calculate D2E/DX2 analytically ! ! A26 A(9,3,13) 49.245 calculate D2E/DX2 analytically ! ! A27 A(9,3,14) 48.7992 calculate D2E/DX2 analytically ! ! A28 A(13,3,14) 43.5963 calculate D2E/DX2 analytically ! ! A29 A(1,4,7) 118.8764 calculate D2E/DX2 analytically ! ! A30 A(1,4,8) 118.9931 calculate D2E/DX2 analytically ! ! A31 A(1,4,9) 83.7742 calculate D2E/DX2 analytically ! ! A32 A(1,4,16) 127.349 calculate D2E/DX2 analytically ! ! A33 A(7,4,8) 113.8177 calculate D2E/DX2 analytically ! ! A34 A(7,4,15) 122.6595 calculate D2E/DX2 analytically ! ! A35 A(7,4,16) 82.2216 calculate D2E/DX2 analytically ! ! A36 A(8,4,9) 131.0804 calculate D2E/DX2 analytically ! ! A37 A(8,4,15) 85.5211 calculate D2E/DX2 analytically ! ! A38 A(8,4,16) 87.1154 calculate D2E/DX2 analytically ! ! A39 A(9,4,15) 49.2437 calculate D2E/DX2 analytically ! ! A40 A(9,4,16) 48.794 calculate D2E/DX2 analytically ! ! A41 A(15,4,16) 43.5988 calculate D2E/DX2 analytically ! ! A42 A(3,9,4) 53.5692 calculate D2E/DX2 analytically ! ! A43 A(3,9,7) 59.4563 calculate D2E/DX2 analytically ! ! A44 A(3,9,10) 109.3708 calculate D2E/DX2 analytically ! ! A45 A(3,9,12) 96.2188 calculate D2E/DX2 analytically ! ! A46 A(4,9,5) 59.4587 calculate D2E/DX2 analytically ! ! A47 A(4,9,10) 109.4019 calculate D2E/DX2 analytically ! ! A48 A(4,9,11) 96.2055 calculate D2E/DX2 analytically ! ! A49 A(5,9,7) 54.8159 calculate D2E/DX2 analytically ! ! A50 A(5,9,10) 86.7702 calculate D2E/DX2 analytically ! ! A51 A(5,9,12) 106.9188 calculate D2E/DX2 analytically ! ! A52 A(7,9,10) 86.8061 calculate D2E/DX2 analytically ! ! A53 A(7,9,11) 106.924 calculate D2E/DX2 analytically ! ! A54 A(10,9,11) 118.1705 calculate D2E/DX2 analytically ! ! A55 A(10,9,12) 118.1758 calculate D2E/DX2 analytically ! ! A56 A(11,9,12) 120.5102 calculate D2E/DX2 analytically ! ! A57 A(1,11,5) 49.2433 calculate D2E/DX2 analytically ! ! A58 A(1,11,6) 48.8032 calculate D2E/DX2 analytically ! ! A59 A(1,11,9) 83.7936 calculate D2E/DX2 analytically ! ! A60 A(1,11,14) 131.1047 calculate D2E/DX2 analytically ! ! A61 A(5,11,6) 43.5955 calculate D2E/DX2 analytically ! ! A62 A(5,11,13) 122.6458 calculate D2E/DX2 analytically ! ! A63 A(5,11,14) 85.5715 calculate D2E/DX2 analytically ! ! A64 A(6,11,9) 127.3448 calculate D2E/DX2 analytically ! ! A65 A(6,11,13) 82.2384 calculate D2E/DX2 analytically ! ! A66 A(6,11,14) 87.096 calculate D2E/DX2 analytically ! ! A67 A(9,11,13) 118.8769 calculate D2E/DX2 analytically ! ! A68 A(9,11,14) 118.9987 calculate D2E/DX2 analytically ! ! A69 A(13,11,14) 113.815 calculate D2E/DX2 analytically ! ! A70 A(1,12,7) 49.242 calculate D2E/DX2 analytically ! ! A71 A(1,12,8) 48.798 calculate D2E/DX2 analytically ! ! A72 A(1,12,9) 83.7809 calculate D2E/DX2 analytically ! ! A73 A(1,12,16) 131.0973 calculate D2E/DX2 analytically ! ! A74 A(7,12,8) 43.5981 calculate D2E/DX2 analytically ! ! A75 A(7,12,15) 122.6299 calculate D2E/DX2 analytically ! ! A76 A(7,12,16) 85.539 calculate D2E/DX2 analytically ! ! A77 A(8,12,9) 127.3618 calculate D2E/DX2 analytically ! ! A78 A(8,12,15) 82.1956 calculate D2E/DX2 analytically ! ! A79 A(8,12,16) 87.1262 calculate D2E/DX2 analytically ! ! A80 A(9,12,15) 118.8795 calculate D2E/DX2 analytically ! ! A81 A(9,12,16) 118.9916 calculate D2E/DX2 analytically ! ! A82 A(15,12,16) 113.816 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) 164.6087 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) 18.2099 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,9) -115.8592 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,14) -92.2559 calculate D2E/DX2 analytically ! ! D5 D(4,1,3,5) -35.8259 calculate D2E/DX2 analytically ! ! D6 D(4,1,3,6) 177.7753 calculate D2E/DX2 analytically ! ! D7 D(4,1,3,9) 43.7062 calculate D2E/DX2 analytically ! ! D8 D(4,1,3,14) 67.3095 calculate D2E/DX2 analytically ! ! D9 D(12,1,3,5) -79.5117 calculate D2E/DX2 analytically ! ! D10 D(12,1,3,6) 134.0895 calculate D2E/DX2 analytically ! ! D11 D(12,1,3,9) 0.0204 calculate D2E/DX2 analytically ! ! D12 D(12,1,3,14) 23.6237 calculate D2E/DX2 analytically ! ! D13 D(15,1,3,5) -99.8821 calculate D2E/DX2 analytically ! ! D14 D(15,1,3,6) 113.7192 calculate D2E/DX2 analytically ! ! D15 D(15,1,3,9) -20.3499 calculate D2E/DX2 analytically ! ! D16 D(15,1,3,14) 3.2534 calculate D2E/DX2 analytically ! ! D17 D(2,1,4,7) -164.5784 calculate D2E/DX2 analytically ! ! D18 D(2,1,4,8) -18.1856 calculate D2E/DX2 analytically ! ! D19 D(2,1,4,9) 115.8632 calculate D2E/DX2 analytically ! ! D20 D(2,1,4,16) 92.3337 calculate D2E/DX2 analytically ! ! D21 D(3,1,4,7) 35.8572 calculate D2E/DX2 analytically ! ! D22 D(3,1,4,8) -177.75 calculate D2E/DX2 analytically ! ! D23 D(3,1,4,9) -43.7011 calculate D2E/DX2 analytically ! ! D24 D(3,1,4,16) -67.2306 calculate D2E/DX2 analytically ! ! D25 D(11,1,4,7) 79.5685 calculate D2E/DX2 analytically ! ! D26 D(11,1,4,8) -134.0387 calculate D2E/DX2 analytically ! ! D27 D(11,1,4,9) 0.0102 calculate D2E/DX2 analytically ! ! D28 D(11,1,4,16) -23.5193 calculate D2E/DX2 analytically ! ! D29 D(13,1,4,7) 99.956 calculate D2E/DX2 analytically ! ! D30 D(13,1,4,8) -113.6512 calculate D2E/DX2 analytically ! ! D31 D(13,1,4,9) 20.3977 calculate D2E/DX2 analytically ! ! D32 D(13,1,4,16) -3.1318 calculate D2E/DX2 analytically ! ! D33 D(2,1,11,5) 141.1382 calculate D2E/DX2 analytically ! ! D34 D(2,1,11,6) 82.2169 calculate D2E/DX2 analytically ! ! D35 D(2,1,11,9) -122.808 calculate D2E/DX2 analytically ! ! D36 D(2,1,11,14) 113.668 calculate D2E/DX2 analytically ! ! D37 D(4,1,11,5) -96.0734 calculate D2E/DX2 analytically ! ! D38 D(4,1,11,6) -154.9947 calculate D2E/DX2 analytically ! ! D39 D(4,1,11,9) -0.0196 calculate D2E/DX2 analytically ! ! D40 D(4,1,11,14) -123.5436 calculate D2E/DX2 analytically ! ! D41 D(12,1,11,5) -118.6246 calculate D2E/DX2 analytically ! ! D42 D(12,1,11,6) -177.546 calculate D2E/DX2 analytically ! ! D43 D(12,1,11,9) -22.5709 calculate D2E/DX2 analytically ! ! D44 D(12,1,11,14) -146.0948 calculate D2E/DX2 analytically ! ! D45 D(15,1,11,5) -144.9104 calculate D2E/DX2 analytically ! ! D46 D(15,1,11,6) 156.1683 calculate D2E/DX2 analytically ! ! D47 D(15,1,11,9) -48.8566 calculate D2E/DX2 analytically ! ! D48 D(15,1,11,14) -172.3806 calculate D2E/DX2 analytically ! ! D49 D(2,1,12,7) -141.1224 calculate D2E/DX2 analytically ! ! D50 D(2,1,12,8) -82.1944 calculate D2E/DX2 analytically ! ! D51 D(2,1,12,9) 122.7476 calculate D2E/DX2 analytically ! ! D52 D(2,1,12,16) -113.754 calculate D2E/DX2 analytically ! ! D53 D(3,1,12,7) 96.0906 calculate D2E/DX2 analytically ! ! D54 D(3,1,12,8) 155.0186 calculate D2E/DX2 analytically ! ! D55 D(3,1,12,9) -0.0394 calculate D2E/DX2 analytically ! ! D56 D(3,1,12,16) 123.459 calculate D2E/DX2 analytically ! ! D57 D(11,1,12,7) 118.7011 calculate D2E/DX2 analytically ! ! D58 D(11,1,12,8) 177.6291 calculate D2E/DX2 analytically ! ! D59 D(11,1,12,9) 22.5711 calculate D2E/DX2 analytically ! ! D60 D(11,1,12,16) 146.0695 calculate D2E/DX2 analytically ! ! D61 D(13,1,12,7) 144.993 calculate D2E/DX2 analytically ! ! D62 D(13,1,12,8) -156.079 calculate D2E/DX2 analytically ! ! D63 D(13,1,12,9) 48.863 calculate D2E/DX2 analytically ! ! D64 D(13,1,12,16) 172.3614 calculate D2E/DX2 analytically ! ! D65 D(1,3,9,4) -22.5824 calculate D2E/DX2 analytically ! ! D66 D(1,3,9,7) -48.8682 calculate D2E/DX2 analytically ! ! D67 D(1,3,9,10) -122.8447 calculate D2E/DX2 analytically ! ! D68 D(1,3,9,12) -0.0394 calculate D2E/DX2 analytically ! ! D69 D(6,3,9,4) -146.0944 calculate D2E/DX2 analytically ! ! D70 D(6,3,9,7) -172.3802 calculate D2E/DX2 analytically ! ! D71 D(6,3,9,10) 113.6433 calculate D2E/DX2 analytically ! ! D72 D(6,3,9,12) -123.5514 calculate D2E/DX2 analytically ! ! D73 D(13,3,9,4) -118.6259 calculate D2E/DX2 analytically ! ! D74 D(13,3,9,7) -144.9117 calculate D2E/DX2 analytically ! ! D75 D(13,3,9,10) 141.1119 calculate D2E/DX2 analytically ! ! D76 D(13,3,9,12) -96.0828 calculate D2E/DX2 analytically ! ! D77 D(14,3,9,4) -177.5494 calculate D2E/DX2 analytically ! ! D78 D(14,3,9,7) 156.1648 calculate D2E/DX2 analytically ! ! D79 D(14,3,9,10) 82.1884 calculate D2E/DX2 analytically ! ! D80 D(14,3,9,12) -155.0063 calculate D2E/DX2 analytically ! ! D81 D(11,3,13,1) 116.294 calculate D2E/DX2 analytically ! ! D82 D(1,4,9,3) 22.5827 calculate D2E/DX2 analytically ! ! D83 D(1,4,9,5) 48.8746 calculate D2E/DX2 analytically ! ! D84 D(1,4,9,10) 122.7842 calculate D2E/DX2 analytically ! ! D85 D(1,4,9,11) -0.0196 calculate D2E/DX2 analytically ! ! D86 D(8,4,9,3) 146.0691 calculate D2E/DX2 analytically ! ! D87 D(8,4,9,5) 172.361 calculate D2E/DX2 analytically ! ! D88 D(8,4,9,10) -113.7294 calculate D2E/DX2 analytically ! ! D89 D(8,4,9,11) 123.4668 calculate D2E/DX2 analytically ! ! D90 D(15,4,9,3) 118.7024 calculate D2E/DX2 analytically ! ! D91 D(15,4,9,5) 144.9943 calculate D2E/DX2 analytically ! ! D92 D(15,4,9,10) -141.0961 calculate D2E/DX2 analytically ! ! D93 D(15,4,9,11) 96.1 calculate D2E/DX2 analytically ! ! D94 D(16,4,9,3) 177.6325 calculate D2E/DX2 analytically ! ! D95 D(16,4,9,5) -156.0756 calculate D2E/DX2 analytically ! ! D96 D(16,4,9,10) -82.166 calculate D2E/DX2 analytically ! ! D97 D(16,4,9,11) 155.0301 calculate D2E/DX2 analytically ! ! D98 D(12,4,15,1) -116.2272 calculate D2E/DX2 analytically ! ! D99 D(3,5,9,11) 51.7091 calculate D2E/DX2 analytically ! ! D100 D(4,7,9,12) -51.768 calculate D2E/DX2 analytically ! ! D101 D(4,9,11,1) 0.0102 calculate D2E/DX2 analytically ! ! D102 D(4,9,11,6) 23.6117 calculate D2E/DX2 analytically ! ! D103 D(4,9,11,13) -79.4982 calculate D2E/DX2 analytically ! ! D104 D(4,9,11,14) 134.1034 calculate D2E/DX2 analytically ! ! D105 D(7,9,11,1) -20.3602 calculate D2E/DX2 analytically ! ! D106 D(7,9,11,6) 3.2413 calculate D2E/DX2 analytically ! ! D107 D(7,9,11,13) -99.8685 calculate D2E/DX2 analytically ! ! D108 D(7,9,11,14) 113.7331 calculate D2E/DX2 analytically ! ! D109 D(10,9,11,1) -115.9202 calculate D2E/DX2 analytically ! ! D110 D(10,9,11,6) -92.3188 calculate D2E/DX2 analytically ! ! D111 D(10,9,11,13) 164.5714 calculate D2E/DX2 analytically ! ! D112 D(10,9,11,14) 18.173 calculate D2E/DX2 analytically ! ! D113 D(12,9,11,1) 43.6809 calculate D2E/DX2 analytically ! ! D114 D(12,9,11,6) 67.2824 calculate D2E/DX2 analytically ! ! D115 D(12,9,11,13) -35.8275 calculate D2E/DX2 analytically ! ! D116 D(12,9,11,14) 177.7741 calculate D2E/DX2 analytically ! ! D117 D(3,9,12,1) 0.0204 calculate D2E/DX2 analytically ! ! D118 D(3,9,12,8) -23.5071 calculate D2E/DX2 analytically ! ! D119 D(3,9,12,15) 79.5551 calculate D2E/DX2 analytically ! ! D120 D(3,9,12,16) -134.0528 calculate D2E/DX2 analytically ! ! D121 D(5,9,12,1) 20.4079 calculate D2E/DX2 analytically ! ! D122 D(5,9,12,8) -3.1197 calculate D2E/DX2 analytically ! ! D123 D(5,9,12,15) 99.9426 calculate D2E/DX2 analytically ! ! D124 D(5,9,12,16) -113.6653 calculate D2E/DX2 analytically ! ! D125 D(10,9,12,1) 115.9243 calculate D2E/DX2 analytically ! ! D126 D(10,9,12,8) 92.3967 calculate D2E/DX2 analytically ! ! D127 D(10,9,12,15) -164.541 calculate D2E/DX2 analytically ! ! D128 D(10,9,12,16) -18.1489 calculate D2E/DX2 analytically ! ! D129 D(11,9,12,1) -43.6758 calculate D2E/DX2 analytically ! ! D130 D(11,9,12,8) -67.2033 calculate D2E/DX2 analytically ! ! D131 D(11,9,12,15) 35.8589 calculate D2E/DX2 analytically ! ! D132 D(11,9,12,16) -177.749 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406266 -0.000300 0.307520 2 1 0 -1.775276 -0.000709 1.318139 3 6 0 -0.981773 -1.206304 -0.236122 4 6 0 -0.982256 1.206195 -0.235453 5 1 0 -0.849772 -1.277924 -1.299794 6 1 0 -1.295992 -2.125985 0.225613 7 1 0 -0.850760 1.278661 -1.299126 8 1 0 -1.296580 2.125414 0.227135 9 6 0 1.406484 0.000096 -0.307241 10 1 0 1.776483 -0.000208 -1.317490 11 6 0 0.982113 -1.206054 0.236198 12 6 0 0.981919 1.206497 0.235531 13 1 0 0.849685 -1.277801 1.299809 14 1 0 1.296801 -2.125617 -0.225453 15 1 0 0.849958 1.279014 1.299145 16 1 0 1.296200 2.125776 -0.226968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075880 0.000000 3 C 1.389312 2.121045 0.000000 4 C 1.389329 2.121118 2.412500 0.000000 5 H 2.127314 3.056371 1.074221 2.705776 0.000000 6 H 2.130119 2.437237 1.075986 3.378526 1.801439 7 H 2.127355 3.056402 2.705955 1.074218 2.556585 8 H 2.130059 2.437178 3.378470 1.075988 3.756841 9 C 2.879147 3.572877 2.676608 2.676921 2.776542 10 H 3.573590 4.422842 3.198750 3.199509 2.920631 11 C 2.676431 3.197913 2.019885 3.146450 2.391702 12 C 2.676746 3.198673 3.146451 2.019854 3.447414 13 H 2.775961 2.919198 2.391325 3.447213 3.105815 14 H 3.479598 4.041728 2.457061 4.036728 2.545696 15 H 2.776780 2.920600 3.448056 2.391088 4.022623 16 H 3.479827 4.042679 4.036335 2.457043 4.164291 6 7 8 9 10 6 H 0.000000 7 H 3.756950 0.000000 8 H 4.251399 1.801449 0.000000 9 C 3.479587 2.777357 3.479812 0.000000 10 H 4.042301 2.922029 4.043248 1.075873 0.000000 11 C 2.456857 3.448254 4.036237 1.389321 2.121092 12 C 4.036635 2.391463 2.456835 1.389338 2.121166 13 H 2.545043 4.022621 4.164008 2.127359 3.056379 14 H 2.631736 4.165801 5.000172 2.130111 2.437212 15 H 4.165524 3.105391 2.544254 2.127399 3.056409 16 H 5.000176 2.544909 2.632246 2.130052 2.437153 11 12 13 14 15 11 C 0.000000 12 C 2.412552 0.000000 13 H 1.074222 2.705904 0.000000 14 H 1.075986 3.378556 1.801424 0.000000 15 H 2.706083 1.074219 2.556815 3.757070 0.000000 16 H 3.378500 1.075988 3.756962 4.251393 1.801432 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 -1.412549 -0.000118 0.277375 2 1 0 -1.803032 -0.000471 1.279892 3 6 0 -0.976738 -1.206187 -0.257092 4 6 0 -0.976872 1.206312 -0.256428 5 1 0 -0.822090 -1.277828 -1.317706 6 1 0 -1.300873 -2.125820 0.197833 7 1 0 -0.822707 1.278758 -1.317054 8 1 0 -1.300854 2.125579 0.199352 9 6 0 1.412674 -0.000147 -0.277250 10 1 0 1.804138 -0.000507 -1.279377 11 6 0 0.976626 -1.206232 0.257010 12 6 0 0.976810 1.206319 0.256346 13 1 0 0.821531 -1.277959 1.317555 14 1 0 1.300951 -2.125843 -0.197825 15 1 0 0.822203 1.278856 1.316903 16 1 0 1.301023 2.125550 -0.199343 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904729 4.0348161 2.4718281 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.7683610573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: Z:\3rdyearphysicallab\TS\ts_chair_d\ts_chair_d.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619321967 A.U. after 1 cycles Convg = 0.1210D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.37D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.73D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.48D-03 2.55D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.05D-05 3.27D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.00D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.63D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.03D-10 5.46D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.89D-12 6.84D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 4.82D-13 1.86D-07. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-12 4.91D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. Inverted reduced A of dimension 300 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03223 -0.95531 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74766 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57223 -0.52888 -0.50788 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47907 -0.33724 -0.28105 Alpha virt. eigenvalues -- 0.14400 0.20691 0.28004 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32787 0.33098 0.34116 0.37751 0.38021 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41870 0.53011 0.53984 Alpha virt. eigenvalues -- 0.57301 0.57358 0.87994 0.88836 0.89381 Alpha virt. eigenvalues -- 0.93599 0.97949 0.98264 1.06944 1.07132 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12112 1.14716 1.20023 Alpha virt. eigenvalues -- 1.26128 1.28947 1.29567 1.31542 1.33174 Alpha virt. eigenvalues -- 1.34296 1.38368 1.40639 1.41958 1.43380 Alpha virt. eigenvalues -- 1.45959 1.48840 1.61260 1.62723 1.67694 Alpha virt. eigenvalues -- 1.77704 1.95879 2.00071 2.28259 2.30809 Alpha virt. eigenvalues -- 2.75400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303616 0.407690 0.438445 0.438453 -0.049702 -0.044476 2 H 0.407690 0.468953 -0.042453 -0.042439 0.002278 -0.002381 3 C 0.438445 -0.042453 5.373488 -0.112806 0.397042 0.387646 4 C 0.438453 -0.042439 -0.112806 5.373443 0.000550 0.003386 5 H -0.049702 0.002278 0.397042 0.000550 0.474403 -0.024073 6 H -0.044476 -0.002381 0.387646 0.003386 -0.024073 0.471722 7 H -0.049693 0.002277 0.000548 0.397044 0.001855 -0.000042 8 H -0.044491 -0.002383 0.003387 0.387649 -0.000042 -0.000062 9 C -0.052676 0.000011 -0.055852 -0.055812 -0.006385 0.001084 10 H 0.000010 0.000004 0.000216 0.000220 0.000401 -0.000016 11 C -0.055890 0.000216 0.093273 -0.018445 -0.021036 -0.010566 12 C -0.055849 0.000221 -0.018445 0.093267 0.000462 0.000187 13 H -0.006403 0.000403 -0.021071 0.000462 0.000964 -0.000567 14 H 0.001085 -0.000017 -0.010549 0.000187 -0.000565 -0.000292 15 H -0.006394 0.000401 0.000461 -0.021080 -0.000005 -0.000011 16 H 0.001085 -0.000017 0.000187 -0.010548 -0.000011 0.000000 7 8 9 10 11 12 1 C -0.049693 -0.044491 -0.052676 0.000010 -0.055890 -0.055849 2 H 0.002277 -0.002383 0.000011 0.000004 0.000216 0.000221 3 C 0.000548 0.003387 -0.055852 0.000216 0.093273 -0.018445 4 C 0.397044 0.387649 -0.055812 0.000220 -0.018445 0.093267 5 H 0.001855 -0.000042 -0.006385 0.000401 -0.021036 0.000462 6 H -0.000042 -0.000062 0.001084 -0.000016 -0.010566 0.000187 7 H 0.474390 -0.024076 -0.006377 0.000399 0.000461 -0.021046 8 H -0.024076 0.471764 0.001084 -0.000016 0.000187 -0.010565 9 C -0.006377 0.001084 5.303559 0.407692 0.438436 0.438443 10 H 0.000399 -0.000016 0.407692 0.468893 -0.042437 -0.042423 11 C 0.000461 0.000187 0.438436 -0.042437 5.373467 -0.112779 12 C -0.021046 -0.010565 0.438443 -0.042423 -0.112779 5.373422 13 H -0.000005 -0.000011 -0.049702 0.002277 0.397057 0.000555 14 H -0.000011 0.000000 -0.044477 -0.002381 0.387646 0.003385 15 H 0.000964 -0.000569 -0.049693 0.002276 0.000553 0.397059 16 H -0.000568 -0.000291 -0.044491 -0.002383 0.003386 0.387648 13 14 15 16 1 C -0.006403 0.001085 -0.006394 0.001085 2 H 0.000403 -0.000017 0.000401 -0.000017 3 C -0.021071 -0.010549 0.000461 0.000187 4 C 0.000462 0.000187 -0.021080 -0.010548 5 H 0.000964 -0.000565 -0.000005 -0.000011 6 H -0.000567 -0.000292 -0.000011 0.000000 7 H -0.000005 -0.000011 0.000964 -0.000568 8 H -0.000011 0.000000 -0.000569 -0.000291 9 C -0.049702 -0.044477 -0.049693 -0.044491 10 H 0.002277 -0.002381 0.002276 -0.002383 11 C 0.397057 0.387646 0.000553 0.003386 12 C 0.000555 0.003385 0.397059 0.387648 13 H 0.474429 -0.024077 0.001853 -0.000042 14 H -0.024077 0.471725 -0.000042 -0.000062 15 H 0.001853 -0.000042 0.474417 -0.024080 16 H -0.000042 -0.000062 -0.024080 0.471766 Mulliken atomic charges: 1 1 C -0.224811 2 H 0.207235 3 C -0.433518 4 C -0.433531 5 H 0.223865 6 H 0.218461 7 H 0.223878 8 H 0.218436 9 C -0.224844 10 H 0.207269 11 C -0.433530 12 C -0.433543 13 H 0.223877 14 H 0.218445 15 H 0.223890 16 H 0.218420 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017576 3 C 0.008808 4 C 0.008783 9 C -0.017575 11 C 0.008793 12 C 0.008767 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212680 2 H 0.027448 3 C 0.084260 4 C 0.084251 5 H -0.009720 6 H 0.018097 7 H -0.009702 8 H 0.018055 9 C -0.212570 10 H 0.027444 11 C 0.084217 12 C 0.084209 13 H -0.009735 14 H 0.018093 15 H -0.009718 16 H 0.018049 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185231 2 H 0.000000 3 C 0.092638 4 C 0.092603 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.185125 10 H 0.000000 11 C 0.092575 12 C 0.092541 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8407 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0006 Z= -0.0001 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3828 YY= -35.6403 ZZ= -36.8786 XY= 0.0001 XZ= -2.0277 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4156 YY= 3.3269 ZZ= 2.0887 XY= 0.0001 XZ= -2.0277 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0098 YYY= -0.0047 ZZZ= 0.0005 XYY= -0.0003 XXY= -0.0031 XXZ= -0.0067 XZZ= -0.0022 YZZ= 0.0023 YYZ= 0.0006 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6036 YYYY= -308.2597 ZZZZ= -86.4831 XXXY= 0.0007 XXXZ= -13.2233 YYYX= 0.0002 YYYZ= 0.0001 ZZZX= -2.6624 ZZZY= 0.0000 XXYY= -111.4652 XXZZ= -73.4679 YYZZ= -68.8280 XXYZ= 0.0001 YYXZ= -4.0321 ZZXY= 0.0000 N-N= 2.317683610573D+02 E-N=-1.001877086461D+03 KE= 2.312271078976D+02 Exact polarizability: 64.172 0.000 70.929 -5.820 0.000 49.756 Approx polarizability: 63.904 0.000 69.177 -7.412 0.000 45.872 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -818.0860 -5.2348 -4.7661 -0.0004 -0.0002 0.0005 Low frequencies --- 4.2109 209.4880 396.2050 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -818.0860 209.4880 396.2050 Red. masses -- 9.8820 2.2184 6.7579 Frc consts -- 3.8967 0.0574 0.6250 IR Inten -- 5.9258 1.5682 0.0000 Raman Activ -- 0.0000 0.0000 16.7939 Depolar (P) -- 0.7117 0.3622 0.3858 Depolar (U) -- 0.8316 0.5318 0.5568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 2 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 3 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 4 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 5 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 6 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 7 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 8 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 9 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 11 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 12 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 13 1 0.20 -0.04 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 14 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 15 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.15 0.02 -0.01 16 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 4 5 6 A A A Frequencies -- 419.2849 421.9308 496.9280 Red. masses -- 4.3767 1.9985 1.8037 Frc consts -- 0.4533 0.2096 0.2624 IR Inten -- 0.0001 6.3596 0.0000 Raman Activ -- 17.1869 0.0003 3.8606 Depolar (P) -- 0.7500 0.7448 0.5425 Depolar (U) -- 0.8571 0.8537 0.7034 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 3 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 4 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 5 1 0.25 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 6 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 7 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 8 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 11 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 12 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 13 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 14 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 15 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 16 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.1359 575.0264 876.0996 Red. masses -- 1.5772 2.6392 1.6017 Frc consts -- 0.2592 0.5142 0.7243 IR Inten -- 1.2867 0.0000 171.1254 Raman Activ -- 0.0001 36.2702 0.0748 Depolar (P) -- 0.7299 0.7496 0.7229 Depolar (U) -- 0.8439 0.8569 0.8392 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.14 0.00 0.01 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.29 0.00 -0.16 3 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.00 4 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 5 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.13 0.03 0.03 6 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.33 0.03 -0.10 7 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.13 -0.03 0.03 8 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.33 -0.03 -0.10 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.16 0.00 0.02 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.37 0.00 -0.19 11 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.03 0.01 12 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.03 0.01 13 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.15 -0.04 0.03 14 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.39 -0.03 -0.13 15 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.15 0.04 0.04 16 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.39 0.03 -0.13 10 11 12 A A A Frequencies -- 876.7062 905.3173 909.7403 Red. masses -- 1.3926 1.1817 1.1450 Frc consts -- 0.6306 0.5706 0.5583 IR Inten -- 1.3180 30.2707 0.0005 Raman Activ -- 9.6915 0.0001 0.7444 Depolar (P) -- 0.7211 0.7058 0.7500 Depolar (U) -- 0.8380 0.8275 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 2 1 0.44 0.00 0.17 0.00 0.11 0.00 0.00 0.06 0.00 3 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 4 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 5 1 -0.15 -0.06 -0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 6 1 0.34 0.02 0.17 -0.42 0.02 -0.17 -0.21 -0.11 -0.26 7 1 -0.15 0.06 -0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 8 1 0.33 -0.02 0.16 0.42 0.02 0.17 0.21 -0.11 0.26 9 6 0.10 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 10 1 -0.39 0.00 -0.15 0.00 0.11 0.00 0.00 -0.06 0.00 11 6 0.00 0.03 0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 12 6 0.00 -0.03 0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 13 1 0.12 -0.05 0.03 0.18 0.03 0.05 0.29 -0.20 0.07 14 1 -0.28 0.02 -0.15 0.42 0.02 0.17 -0.21 0.11 -0.25 15 1 0.12 0.05 0.03 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 16 1 -0.28 -0.02 -0.15 -0.42 0.02 -0.17 0.20 0.11 0.25 13 14 15 A A A Frequencies -- 1019.2613 1086.9755 1097.1650 Red. masses -- 1.2976 1.9491 1.2746 Frc consts -- 0.7942 1.3568 0.9040 IR Inten -- 3.4361 0.0000 38.3384 Raman Activ -- 0.0000 36.7180 0.0000 Depolar (P) -- 0.2383 0.1279 0.0637 Depolar (U) -- 0.3849 0.2269 0.1198 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 -0.20 0.00 -0.33 0.00 -0.18 0.42 0.00 0.16 3 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 4 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 5 1 -0.24 -0.29 -0.10 0.03 -0.09 0.01 0.24 0.08 0.05 6 1 0.01 0.15 0.23 0.14 0.22 0.28 -0.11 -0.14 -0.20 7 1 0.24 -0.29 0.10 0.03 0.09 0.01 0.25 -0.08 0.05 8 1 -0.01 0.15 -0.22 0.14 -0.22 0.28 -0.12 0.14 -0.20 9 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 -0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 11 6 0.00 0.01 0.08 0.03 0.12 0.02 -0.01 0.06 0.02 12 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 13 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 0.24 -0.08 0.05 14 1 -0.01 0.15 -0.23 -0.14 0.22 -0.28 -0.11 0.14 -0.20 15 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 16 1 0.01 0.15 0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 16 17 18 A A A Frequencies -- 1107.5570 1135.3431 1137.5940 Red. masses -- 1.0523 1.7011 1.0262 Frc consts -- 0.7605 1.2919 0.7825 IR Inten -- 0.0001 4.3717 2.7756 Raman Activ -- 3.5622 0.0000 0.0000 Depolar (P) -- 0.7500 0.2814 0.7334 Depolar (U) -- 0.8571 0.4392 0.8462 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 3 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 4 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 5 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 6 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.05 7 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 8 1 0.26 0.16 -0.10 0.31 0.26 -0.09 -0.24 -0.12 0.05 9 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 11 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 12 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 13 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 14 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 -0.24 -0.12 0.05 15 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 16 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.05 19 20 21 A A A Frequencies -- 1165.0445 1222.2201 1247.6013 Red. masses -- 1.2570 1.1707 1.2330 Frc consts -- 1.0053 1.0304 1.1307 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0215 12.6490 7.7064 Depolar (P) -- 0.6670 0.0872 0.7500 Depolar (U) -- 0.8003 0.1604 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 0.00 0.00 0.04 0.00 -0.02 0.00 2 1 -0.20 0.00 -0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 3 6 -0.03 -0.06 -0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 4 6 -0.03 0.06 -0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 5 1 0.16 -0.01 0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 6 1 0.40 -0.20 0.00 0.03 -0.02 -0.01 -0.34 0.06 -0.09 7 1 0.16 0.01 0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 8 1 0.40 0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 9 6 -0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 0.02 0.00 10 1 0.20 0.00 0.04 0.28 0.00 0.07 0.00 -0.01 0.00 11 6 0.03 -0.06 0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 12 6 0.03 0.06 0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 13 1 -0.16 -0.01 -0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 14 1 -0.40 -0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 15 1 -0.16 0.01 -0.01 0.43 0.03 0.12 0.33 -0.05 0.05 16 1 -0.40 0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 22 23 24 A A A Frequencies -- 1267.3721 1367.9357 1391.4138 Red. masses -- 1.3418 1.4598 1.8713 Frc consts -- 1.2699 1.6094 2.1345 IR Inten -- 6.2368 2.9536 0.0000 Raman Activ -- 0.0000 0.0000 23.9109 Depolar (P) -- 0.1794 0.6536 0.2115 Depolar (U) -- 0.3042 0.7905 0.3492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 4 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 5 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 6 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 7 1 -0.40 -0.08 -0.06 -0.20 -0.19 0.02 0.19 0.39 -0.03 8 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 9 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 -0.03 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 12 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 13 1 -0.40 -0.08 -0.07 -0.19 -0.19 0.02 -0.19 -0.39 0.03 14 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 15 1 -0.40 0.08 -0.07 0.20 -0.19 -0.02 -0.19 0.39 0.03 16 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9836 1414.3157 1575.2576 Red. masses -- 1.3660 1.9615 1.4002 Frc consts -- 1.6046 2.3117 2.0471 IR Inten -- 0.0001 1.1669 4.8917 Raman Activ -- 26.1099 0.0012 0.0000 Depolar (P) -- 0.7500 0.7485 0.7430 Depolar (U) -- 0.8571 0.8562 0.8525 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 4 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 5 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 6 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 7 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 12 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 13 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 14 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 15 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9728 1677.6813 1679.4047 Red. masses -- 1.2440 1.4320 1.2230 Frc consts -- 1.8903 2.3747 2.0323 IR Inten -- 0.0000 0.2012 11.5290 Raman Activ -- 18.2401 0.0002 0.0005 Depolar (P) -- 0.7500 0.7497 0.7459 Depolar (U) -- 0.8571 0.8570 0.8545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 3 6 0.00 0.00 -0.02 0.01 0.07 0.03 -0.01 0.06 0.03 4 6 0.00 0.00 0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 5 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 -0.07 -0.33 0.05 6 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 7 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 -0.07 0.33 0.05 8 1 0.07 0.19 -0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 9 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 12 6 0.00 0.00 0.02 0.01 0.07 0.03 -0.01 0.06 0.03 13 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 -0.07 0.32 0.05 14 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 15 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 -0.07 -0.32 0.05 16 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.6436 1731.8884 3299.2357 Red. masses -- 1.2184 2.5151 1.0606 Frc consts -- 2.0276 4.4448 6.8017 IR Inten -- 0.0004 0.0000 18.9530 Raman Activ -- 18.7725 3.2921 0.0176 Depolar (P) -- 0.7470 0.7500 0.7490 Depolar (U) -- 0.8552 0.8571 0.8565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 2 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.11 0.00 -0.26 3 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 0.00 0.03 0.01 4 6 0.01 0.06 -0.03 0.02 0.11 -0.03 0.00 -0.03 0.01 5 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 0.04 -0.01 -0.25 6 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 -0.11 -0.31 0.16 7 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 0.04 0.01 -0.26 8 1 -0.06 -0.15 0.32 -0.03 -0.02 0.22 -0.11 0.33 0.17 9 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 10 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.11 0.00 -0.26 11 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.00 -0.03 0.01 12 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 0.00 0.03 0.01 13 1 -0.07 0.33 0.05 -0.04 0.32 0.06 0.04 0.01 -0.25 14 1 0.06 0.15 -0.33 0.03 0.02 -0.22 -0.11 0.31 0.16 15 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 0.04 -0.01 -0.26 16 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 -0.11 -0.33 0.17 34 35 36 A A A Frequencies -- 3299.7912 3303.9817 3306.1684 Red. masses -- 1.0589 1.0637 1.0571 Frc consts -- 6.7930 6.8413 6.8078 IR Inten -- 0.0071 0.0005 42.1749 Raman Activ -- 48.8255 146.6588 0.0009 Depolar (P) -- 0.7500 0.2774 0.2398 Depolar (U) -- 0.8571 0.4344 0.3868 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.15 0.00 0.37 0.00 0.00 0.00 3 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 4 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 5 1 -0.05 0.01 0.32 -0.04 0.01 0.22 0.06 -0.02 -0.33 6 1 0.11 0.33 -0.17 0.10 0.29 -0.15 -0.11 -0.31 0.16 7 1 0.05 0.01 -0.32 -0.04 -0.01 0.23 -0.06 -0.02 0.33 8 1 -0.11 0.31 0.17 0.10 -0.29 -0.15 0.11 -0.31 -0.16 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.15 0.00 -0.36 0.00 0.00 0.00 11 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 12 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 13 1 -0.05 -0.01 0.33 0.04 0.01 -0.23 -0.06 -0.02 0.33 14 1 0.11 -0.33 -0.17 -0.10 0.29 0.15 0.11 -0.31 -0.16 15 1 0.05 -0.01 -0.32 0.04 -0.01 -0.23 0.06 -0.02 -0.33 16 1 -0.11 -0.32 0.17 -0.10 -0.29 0.15 -0.11 -0.31 0.16 37 38 39 A A A Frequencies -- 3316.6931 3319.3406 3372.6167 Red. masses -- 1.0876 1.0833 1.1146 Frc consts -- 7.0489 7.0323 7.4698 IR Inten -- 26.7368 0.0022 6.1996 Raman Activ -- 0.0320 322.4402 0.0007 Depolar (P) -- 0.1099 0.1389 0.7259 Depolar (U) -- 0.1980 0.2439 0.8412 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.20 0.00 0.51 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 4 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 5 1 0.04 -0.01 -0.22 0.04 -0.01 -0.26 -0.06 0.03 0.36 6 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 7 1 0.04 0.01 -0.22 0.04 0.02 -0.26 0.06 0.03 -0.36 8 1 -0.02 0.08 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 9 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 1 -0.23 0.00 0.57 0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 12 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 13 1 0.04 0.01 -0.21 -0.04 -0.02 0.27 0.06 0.03 -0.36 14 1 -0.02 0.08 0.04 0.04 -0.13 -0.06 0.10 -0.29 -0.14 15 1 0.04 -0.01 -0.21 -0.04 0.02 0.27 -0.06 0.03 0.36 16 1 -0.02 -0.08 0.04 0.04 0.13 -0.06 -0.10 -0.29 0.14 40 41 42 A A A Frequencies -- 3378.2180 3378.6293 3383.1231 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4943 7.4894 7.5000 IR Inten -- 0.0003 0.0002 43.2939 Raman Activ -- 124.6433 93.1818 0.0015 Depolar (P) -- 0.6451 0.7500 0.7336 Depolar (U) -- 0.7843 0.8571 0.8463 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 2 1 -0.06 0.00 0.16 0.00 0.00 0.00 0.06 0.00 -0.16 3 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 4 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 5 1 -0.06 0.03 0.35 0.06 -0.03 -0.38 0.06 -0.03 -0.36 6 1 -0.09 -0.28 0.14 0.09 0.28 -0.13 0.09 0.27 -0.13 7 1 -0.06 -0.03 0.35 -0.06 -0.03 0.37 0.06 0.03 -0.37 8 1 -0.09 0.28 0.14 -0.09 0.28 0.13 0.09 -0.27 -0.13 9 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 10 1 0.06 0.00 -0.16 0.00 0.00 0.00 0.06 0.00 -0.16 11 6 -0.01 0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 12 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 13 1 0.06 0.03 -0.35 0.06 0.03 -0.37 0.06 0.03 -0.36 14 1 0.10 -0.28 -0.14 0.09 -0.28 -0.13 0.09 -0.27 -0.13 15 1 0.06 -0.03 -0.35 -0.06 0.03 0.37 0.06 -0.03 -0.36 16 1 0.10 0.28 -0.14 -0.09 -0.28 0.13 0.09 0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.14930 447.29206 730.12409 X 0.99990 0.00001 -0.01385 Y -0.00001 1.00000 0.00000 Z 0.01385 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19364 0.11863 Rotational constants (GHZ): 4.59047 4.03482 2.47183 1 imaginary frequencies ignored. Zero-point vibrational energy 400720.8 (Joules/Mol) 95.77458 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.41 570.05 603.26 607.06 714.97 (Kelvin) 759.87 827.33 1260.51 1261.38 1302.55 1308.91 1466.49 1563.91 1578.57 1593.53 1633.50 1636.74 1676.24 1758.50 1795.02 1823.46 1968.15 2001.93 2031.53 2034.88 2266.44 2310.63 2413.81 2416.29 2418.07 2491.80 4746.86 4747.66 4753.69 4756.83 4771.98 4775.78 4852.44 4860.50 4861.09 4867.55 Zero-point correction= 0.152627 (Hartree/Particle) Thermal correction to Energy= 0.157986 Thermal correction to Enthalpy= 0.158930 Thermal correction to Gibbs Free Energy= 0.124121 Sum of electronic and zero-point Energies= -231.466695 Sum of electronic and thermal Energies= -231.461336 Sum of electronic and thermal Enthalpies= -231.460392 Sum of electronic and thermal Free Energies= -231.495201 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.137 20.847 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.360 14.885 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.810059D-57 -57.091484 -131.457999 Total V=0 0.129326D+14 13.111685 30.190770 Vib (Bot) 0.216073D-69 -69.665400 -160.410511 Vib (Bot) 1 0.948298D+00 -0.023055 -0.053087 Vib (Bot) 2 0.451105D+00 -0.345722 -0.796055 Vib (Bot) 3 0.419012D+00 -0.377774 -0.869856 Vib (Bot) 4 0.415542D+00 -0.381385 -0.878171 Vib (Bot) 5 0.331639D+00 -0.479334 -1.103708 Vib (Bot) 6 0.303343D+00 -0.518066 -1.192890 Vib (Bot) 7 0.266319D+00 -0.574598 -1.323060 Vib (V=0) 0.344960D+01 0.537768 1.238258 Vib (V=0) 1 0.157204D+01 0.196463 0.452374 Vib (V=0) 2 0.117342D+01 0.069454 0.159923 Vib (V=0) 3 0.115236D+01 0.061587 0.141810 Vib (V=0) 4 0.115013D+01 0.060749 0.139879 Vib (V=0) 5 0.109999D+01 0.041388 0.095298 Vib (V=0) 6 0.108482D+01 0.035359 0.081416 Vib (V=0) 7 0.106650D+01 0.027962 0.064385 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128268D+06 5.108119 11.761879 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000169550 0.000000176 0.000093598 2 1 -0.000095574 0.000005604 -0.000040986 3 6 -0.000045823 0.000032155 -0.000069048 4 6 -0.000039881 -0.000035494 -0.000076445 5 1 -0.000042670 -0.000000693 -0.000024991 6 1 0.000026967 -0.000011661 0.000011307 7 1 -0.000048235 -0.000005722 -0.000029263 8 1 0.000025257 0.000015864 -0.000000088 9 6 -0.000153205 0.000000157 -0.000080965 10 1 0.000065046 0.000005607 0.000028672 11 6 0.000039786 0.000037911 0.000071754 12 6 0.000034287 -0.000041632 0.000079477 13 1 0.000058047 0.000002472 0.000023973 14 1 -0.000029147 -0.000013055 -0.000013196 15 1 0.000063363 -0.000008881 0.000028208 16 1 -0.000027769 0.000017191 -0.000002007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169550 RMS 0.000053249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031008 RMS 0.000008013 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02856 0.00159 0.00492 0.00596 0.00622 Eigenvalues --- 0.00761 0.00772 0.00811 0.01056 0.01377 Eigenvalues --- 0.01540 0.01626 0.01649 0.01671 0.01720 Eigenvalues --- 0.02069 0.02104 0.02390 0.02418 0.02622 Eigenvalues --- 0.03081 0.03568 0.03666 0.05118 0.06252 Eigenvalues --- 0.06402 0.06996 0.08607 0.19810 0.23521 Eigenvalues --- 0.23616 0.25288 0.26365 0.26504 0.26732 Eigenvalues --- 0.28235 0.29834 0.31412 0.31582 0.32402 Eigenvalues --- 0.38942 0.38974 Eigenvectors required to have negative eigenvalues: R17 R11 R25 R22 R19 1 -0.30515 0.30513 -0.20040 0.20032 -0.19973 R13 R21 R24 R12 R18 1 0.19965 0.12194 -0.12186 0.11938 -0.11930 Angle between quadratic step and forces= 42.79 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038543 RMS(Int)= 0.00000029 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 2.03312 -0.00001 0.00000 -0.00006 -0.00006 2.03306 R2 2.62542 -0.00001 0.00000 -0.00008 -0.00008 2.62534 R3 2.62545 -0.00001 0.00000 -0.00011 -0.00011 2.62534 R4 5.05772 -0.00001 0.00000 0.00062 0.00062 5.05834 R5 5.05832 -0.00001 0.00000 0.00003 0.00003 5.05834 R6 5.24581 0.00001 0.00000 0.00172 0.00172 5.24753 R7 5.24735 0.00000 0.00000 0.00017 0.00017 5.24753 R8 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 R9 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R10 5.05806 -0.00001 0.00000 0.00029 0.00029 5.05834 R11 3.81703 0.00001 0.00000 0.00103 0.00103 3.81806 R12 4.51895 0.00003 0.00000 0.00175 0.00175 4.52070 R13 4.64317 0.00000 0.00000 0.00014 0.00014 4.64331 R14 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 R15 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R16 5.05865 -0.00001 0.00000 -0.00030 -0.00030 5.05834 R17 3.81697 0.00001 0.00000 0.00109 0.00109 3.81806 R18 4.51850 0.00003 0.00000 0.00220 0.00220 4.52070 R19 4.64314 0.00000 0.00000 0.00017 0.00017 4.64331 R20 5.24690 0.00000 0.00000 0.00063 0.00063 5.24753 R21 4.51966 0.00002 0.00000 0.00104 0.00104 4.52070 R22 4.64279 0.00000 0.00000 0.00052 0.00052 4.64331 R23 5.24844 0.00000 0.00000 -0.00091 -0.00091 5.24753 R24 4.51921 0.00003 0.00000 0.00149 0.00149 4.52070 R25 4.64275 0.00000 0.00000 0.00056 0.00056 4.64331 R26 2.03310 0.00000 0.00000 -0.00004 -0.00004 2.03306 R27 2.62544 -0.00001 0.00000 -0.00010 -0.00010 2.62534 R28 2.62547 -0.00001 0.00000 -0.00013 -0.00013 2.62534 R29 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R30 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R31 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 R32 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 A1 2.06239 0.00001 0.00000 0.00044 0.00044 2.06283 A2 2.06249 0.00000 0.00000 0.00034 0.00034 2.06283 A3 1.90809 0.00001 0.00000 0.00154 0.00153 1.90962 A4 1.90863 0.00001 0.00000 0.00099 0.00099 1.90962 A5 1.51355 0.00001 0.00000 0.00165 0.00165 1.51520 A6 1.51418 0.00001 0.00000 0.00102 0.00102 1.51520 A7 2.10325 0.00000 0.00000 -0.00011 -0.00011 2.10314 A8 1.67924 0.00000 0.00000 0.00019 0.00019 1.67943 A9 1.86649 0.00000 0.00000 -0.00009 -0.00009 1.86640 A10 1.67947 0.00000 0.00000 -0.00004 -0.00004 1.67943 A11 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A12 0.93505 0.00000 0.00000 -0.00015 -0.00015 0.93489 A13 1.03792 -0.00001 0.00000 -0.00031 -0.00031 1.03761 A14 1.03797 -0.00001 0.00000 -0.00036 -0.00036 1.03761 A15 0.95703 -0.00001 0.00000 -0.00051 -0.00051 0.95651 A16 2.07474 0.00000 0.00000 0.00001 0.00001 2.07474 A17 2.07695 0.00000 0.00000 0.00013 0.00013 2.07707 A18 1.46236 0.00000 0.00000 -0.00020 -0.00020 1.46216 A19 2.22236 0.00000 0.00000 -0.00008 -0.00008 2.22228 A20 1.98648 0.00000 0.00000 0.00004 0.00004 1.98651 A21 2.14109 0.00001 0.00000 -0.00017 -0.00017 2.14092 A22 1.43579 0.00001 0.00000 -0.00010 -0.00010 1.43568 A23 2.28792 -0.00001 0.00000 -0.00028 -0.00028 2.28763 A24 1.49320 0.00000 0.00000 -0.00022 -0.00022 1.49297 A25 1.51993 -0.00001 0.00000 -0.00012 -0.00012 1.51981 A26 0.85949 0.00000 0.00000 -0.00019 -0.00019 0.85930 A27 0.85171 0.00000 0.00000 -0.00002 -0.00002 0.85169 A28 0.76090 0.00000 0.00000 -0.00013 -0.00013 0.76077 A29 2.07478 0.00000 0.00000 -0.00004 -0.00004 2.07474 A30 2.07682 0.00000 0.00000 0.00025 0.00025 2.07708 A31 1.46214 0.00000 0.00000 0.00002 0.00002 1.46216 A32 2.22266 0.00000 0.00000 -0.00038 -0.00038 2.22228 A33 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 A34 2.14081 0.00001 0.00000 0.00011 0.00011 2.14092 A35 1.43504 0.00001 0.00000 0.00065 0.00065 1.43568 A36 2.28778 -0.00001 0.00000 -0.00015 -0.00015 2.28763 A37 1.49263 0.00000 0.00000 0.00035 0.00035 1.49297 A38 1.52045 -0.00001 0.00000 -0.00064 -0.00064 1.51981 A39 0.85946 -0.00001 0.00000 -0.00016 -0.00016 0.85930 A40 0.85162 0.00000 0.00000 0.00007 0.00007 0.85169 A41 0.76094 0.00000 0.00000 -0.00017 -0.00017 0.76077 A42 0.93496 0.00000 0.00000 -0.00007 -0.00007 0.93489 A43 1.03771 0.00000 0.00000 -0.00010 -0.00010 1.03761 A44 1.90888 0.00001 0.00000 0.00074 0.00074 1.90962 A45 1.67934 0.00000 0.00000 0.00010 0.00010 1.67943 A46 1.03775 0.00000 0.00000 -0.00014 -0.00014 1.03761 A47 1.90942 0.00000 0.00000 0.00020 0.00020 1.90962 A48 1.67910 0.00000 0.00000 0.00033 0.00033 1.67943 A49 0.95672 -0.00001 0.00000 -0.00020 -0.00020 0.95651 A50 1.51443 0.00001 0.00000 0.00078 0.00077 1.51520 A51 1.86608 0.00000 0.00000 0.00032 0.00032 1.86640 A52 1.51505 0.00000 0.00000 0.00015 0.00015 1.51520 A53 1.86618 0.00000 0.00000 0.00023 0.00023 1.86640 A54 2.06246 0.00000 0.00000 0.00036 0.00036 2.06283 A55 2.06256 0.00000 0.00000 0.00027 0.00027 2.06283 A56 2.10330 0.00000 0.00000 -0.00016 -0.00016 2.10314 A57 0.85946 0.00000 0.00000 -0.00016 -0.00016 0.85930 A58 0.85178 0.00000 0.00000 -0.00009 -0.00009 0.85169 A59 1.46247 0.00000 0.00000 -0.00031 -0.00031 1.46216 A60 2.28821 -0.00001 0.00000 -0.00058 -0.00058 2.28763 A61 0.76089 0.00000 0.00000 -0.00011 -0.00011 0.76077 A62 2.14057 0.00001 0.00000 0.00034 0.00034 2.14092 A63 1.49350 -0.00001 0.00000 -0.00053 -0.00053 1.49297 A64 2.22259 0.00000 0.00000 -0.00031 -0.00031 2.22228 A65 1.43533 0.00001 0.00000 0.00035 0.00035 1.43568 A66 1.52011 -0.00001 0.00000 -0.00030 -0.00030 1.51981 A67 2.07479 0.00000 0.00000 -0.00005 -0.00005 2.07474 A68 2.07692 0.00000 0.00000 0.00016 0.00016 2.07707 A69 1.98645 0.00000 0.00000 0.00006 0.00007 1.98651 A70 0.85944 0.00000 0.00000 -0.00013 -0.00013 0.85930 A71 0.85169 0.00000 0.00000 0.00000 0.00000 0.85169 A72 1.46225 0.00000 0.00000 -0.00009 -0.00009 1.46216 A73 2.28808 -0.00001 0.00000 -0.00045 -0.00045 2.28763 A74 0.76093 0.00000 0.00000 -0.00016 -0.00016 0.76077 A75 2.14030 0.00001 0.00000 0.00062 0.00062 2.14092 A76 1.49294 0.00000 0.00000 0.00004 0.00004 1.49297 A77 2.22288 0.00000 0.00000 -0.00060 -0.00061 2.22228 A78 1.43458 0.00002 0.00000 0.00110 0.00110 1.43568 A79 1.52064 -0.00001 0.00000 -0.00083 -0.00083 1.51981 A80 2.07484 -0.00001 0.00000 -0.00009 -0.00009 2.07474 A81 2.07679 0.00000 0.00000 0.00028 0.00028 2.07707 A82 1.98646 0.00000 0.00000 0.00005 0.00005 1.98651 D1 2.87296 -0.00002 0.00000 -0.00193 -0.00193 2.87104 D2 0.31782 -0.00002 0.00000 -0.00226 -0.00226 0.31557 D3 -2.02212 -0.00001 0.00000 -0.00183 -0.00183 -2.02396 D4 -1.61017 -0.00001 0.00000 -0.00213 -0.00213 -1.61230 D5 -0.62528 0.00000 0.00000 0.00025 0.00025 -0.62503 D6 3.10276 0.00000 0.00000 -0.00008 -0.00008 3.10268 D7 0.76282 0.00001 0.00000 0.00034 0.00034 0.76316 D8 1.17477 0.00001 0.00000 0.00004 0.00004 1.17482 D9 -1.38774 -0.00001 0.00000 -0.00045 -0.00045 -1.38819 D10 2.34030 -0.00001 0.00000 -0.00078 -0.00078 2.33952 D11 0.00036 0.00000 0.00000 -0.00036 -0.00036 0.00000 D12 0.41231 0.00000 0.00000 -0.00066 -0.00066 0.41166 D13 -1.74327 -0.00001 0.00000 -0.00061 -0.00061 -1.74388 D14 1.98477 -0.00001 0.00000 -0.00093 -0.00093 1.98384 D15 -0.35517 0.00000 0.00000 -0.00051 -0.00051 -0.35569 D16 0.05678 0.00000 0.00000 -0.00081 -0.00081 0.05597 D17 -2.87244 0.00002 0.00000 0.00140 0.00140 -2.87104 D18 -0.31740 0.00002 0.00000 0.00183 0.00183 -0.31557 D19 2.02219 0.00001 0.00000 0.00176 0.00176 2.02396 D20 1.61153 0.00001 0.00000 0.00077 0.00077 1.61230 D21 0.62583 0.00000 0.00000 -0.00080 -0.00079 0.62503 D22 -3.10232 0.00000 0.00000 -0.00036 -0.00036 -3.10268 D23 -0.76273 -0.00001 0.00000 -0.00043 -0.00043 -0.76316 D24 -1.17340 -0.00002 0.00000 -0.00142 -0.00142 -1.17482 D25 1.38873 0.00001 0.00000 -0.00054 -0.00054 1.38819 D26 -2.33942 0.00001 0.00000 -0.00011 -0.00011 -2.33952 D27 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D28 -0.41049 -0.00001 0.00000 -0.00117 -0.00117 -0.41166 D29 1.74456 0.00001 0.00000 -0.00069 -0.00069 1.74388 D30 -1.98359 0.00001 0.00000 -0.00025 -0.00025 -1.98384 D31 0.35601 0.00000 0.00000 -0.00032 -0.00032 0.35568 D32 -0.05466 -0.00001 0.00000 -0.00131 -0.00131 -0.05597 D33 2.46333 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