Entering Link 1 = C:\G09W\l1.exe PID= 3816. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 10-Feb-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\jwp108\YR 3 Module 3\1 Cope\2\inputs\Chair_TS_guess1pr eopt.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=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=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.23474 -0.24412 -0.27971 H 1.29607 -1.31635 -0.27971 H 2.15638 0.30383 -0.27971 C 0.00699 0.40449 -0.27971 H 0.00699 1.48014 -0.27971 C -1.22076 -0.24412 -0.27971 H -2.1424 0.30383 -0.27971 H -1.28209 -1.31635 -0.27971 C 1.31058 -0.60304 -2.44891 H 1.38019 0.46868 -2.45002 H 2.22797 -1.15809 -2.44998 C 0.07787 -1.24216 -2.44618 H 0.06956 -2.31777 -2.44517 C -1.14484 -0.58408 -2.44467 H -2.07068 -1.1249 -2.44257 H -1.19789 0.48859 -2.44558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0722 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.2 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.289 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.5558 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.651 calculate D2E/DX2 analytically ! ! R8 R(2,9) 2.2835 calculate D2E/DX2 analytically ! ! R9 R(2,12) 2.4866 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.4986 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0756 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.3885 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.724 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.5691 calculate D2E/DX2 analytically ! ! R15 R(4,12) 2.7221 calculate D2E/DX2 analytically ! ! R16 R(4,14) 2.6441 calculate D2E/DX2 analytically ! ! R17 R(4,16) 2.4799 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.0722 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R20 R(6,12) 2.7159 calculate D2E/DX2 analytically ! ! R21 R(6,14) 2.1928 calculate D2E/DX2 analytically ! ! R22 R(6,15) 2.4852 calculate D2E/DX2 analytically ! ! R23 R(6,16) 2.2866 calculate D2E/DX2 analytically ! ! R24 R(7,14) 2.5437 calculate D2E/DX2 analytically ! ! R25 R(8,12) 2.559 calculate D2E/DX2 analytically ! ! R26 R(8,14) 2.2896 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.074 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.0722 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.3885 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.3885 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.0722 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4591 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1212 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 107.8947 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 67.7146 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 121.4197 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 77.6571 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 81.2982 calculate D2E/DX2 analytically ! ! A8 A(3,1,12) 124.5751 calculate D2E/DX2 analytically ! ! A9 A(4,1,11) 120.7081 calculate D2E/DX2 analytically ! ! A10 A(10,1,11) 44.0715 calculate D2E/DX2 analytically ! ! A11 A(10,1,12) 50.9589 calculate D2E/DX2 analytically ! ! A12 A(11,1,12) 48.7768 calculate D2E/DX2 analytically ! ! A13 A(1,4,5) 117.8473 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 124.3054 calculate D2E/DX2 analytically ! ! A15 A(1,4,14) 102.1535 calculate D2E/DX2 analytically ! ! A16 A(1,4,16) 116.4514 calculate D2E/DX2 analytically ! ! A17 A(5,4,6) 117.8473 calculate D2E/DX2 analytically ! ! A18 A(5,4,9) 111.7082 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 88.5682 calculate D2E/DX2 analytically ! ! A20 A(5,4,12) 127.2222 calculate D2E/DX2 analytically ! ! A21 A(5,4,14) 111.9554 calculate D2E/DX2 analytically ! ! A22 A(5,4,16) 88.0566 calculate D2E/DX2 analytically ! ! A23 A(6,4,9) 104.4995 calculate D2E/DX2 analytically ! ! A24 A(6,4,10) 118.9659 calculate D2E/DX2 analytically ! ! A25 A(9,4,14) 54.4183 calculate D2E/DX2 analytically ! ! A26 A(9,4,16) 63.2277 calculate D2E/DX2 analytically ! ! A27 A(10,4,12) 47.8445 calculate D2E/DX2 analytically ! ! A28 A(10,4,14) 63.2868 calculate D2E/DX2 analytically ! ! A29 A(10,4,16) 61.3822 calculate D2E/DX2 analytically ! ! A30 A(12,4,16) 48.5528 calculate D2E/DX2 analytically ! ! A31 A(4,6,7) 121.4197 calculate D2E/DX2 analytically ! ! A32 A(4,6,8) 121.1212 calculate D2E/DX2 analytically ! ! A33 A(4,6,15) 117.9008 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A35 A(7,6,12) 126.784 calculate D2E/DX2 analytically ! ! A36 A(7,6,15) 83.5206 calculate D2E/DX2 analytically ! ! A37 A(7,6,16) 81.0739 calculate D2E/DX2 analytically ! ! A38 A(8,6,15) 68.0767 calculate D2E/DX2 analytically ! ! A39 A(8,6,16) 108.6926 calculate D2E/DX2 analytically ! ! A40 A(12,6,15) 48.6273 calculate D2E/DX2 analytically ! ! A41 A(12,6,16) 50.0125 calculate D2E/DX2 analytically ! ! A42 A(15,6,16) 44.978 calculate D2E/DX2 analytically ! ! A43 A(2,9,3) 44.833 calculate D2E/DX2 analytically ! ! A44 A(2,9,4) 49.911 calculate D2E/DX2 analytically ! ! A45 A(2,9,10) 108.2471 calculate D2E/DX2 analytically ! ! A46 A(2,9,11) 81.0649 calculate D2E/DX2 analytically ! ! A47 A(3,9,4) 48.4253 calculate D2E/DX2 analytically ! ! A48 A(3,9,10) 67.4668 calculate D2E/DX2 analytically ! ! A49 A(3,9,11) 84.2109 calculate D2E/DX2 analytically ! ! A50 A(3,9,12) 117.766 calculate D2E/DX2 analytically ! ! A51 A(4,9,11) 126.9935 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 117.4591 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 121.1212 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 121.4197 calculate D2E/DX2 analytically ! ! A55 A(1,12,6) 54.4385 calculate D2E/DX2 analytically ! ! A56 A(1,12,8) 63.3185 calculate D2E/DX2 analytically ! ! A57 A(1,12,13) 112.2753 calculate D2E/DX2 analytically ! ! A58 A(1,12,14) 101.827 calculate D2E/DX2 analytically ! ! A59 A(2,12,4) 48.5011 calculate D2E/DX2 analytically ! ! A60 A(2,12,6) 63.27 calculate D2E/DX2 analytically ! ! A61 A(2,12,8) 61.4373 calculate D2E/DX2 analytically ! ! A62 A(2,12,13) 88.4599 calculate D2E/DX2 analytically ! ! A63 A(2,12,14) 116.3973 calculate D2E/DX2 analytically ! ! A64 A(4,12,8) 47.9266 calculate D2E/DX2 analytically ! ! A65 A(4,12,13) 127.1526 calculate D2E/DX2 analytically ! ! A66 A(6,12,9) 104.8874 calculate D2E/DX2 analytically ! ! A67 A(6,12,13) 111.2861 calculate D2E/DX2 analytically ! ! A68 A(8,12,9) 119.1307 calculate D2E/DX2 analytically ! ! A69 A(8,12,13) 88.0577 calculate D2E/DX2 analytically ! ! A70 A(9,12,13) 117.8473 calculate D2E/DX2 analytically ! ! A71 A(9,12,14) 124.3054 calculate D2E/DX2 analytically ! ! A72 A(13,12,14) 117.8473 calculate D2E/DX2 analytically ! ! A73 A(4,14,7) 48.9627 calculate D2E/DX2 analytically ! ! A74 A(4,14,8) 51.057 calculate D2E/DX2 analytically ! ! A75 A(4,14,15) 124.2725 calculate D2E/DX2 analytically ! ! A76 A(7,14,8) 44.2214 calculate D2E/DX2 analytically ! ! A77 A(7,14,12) 120.7756 calculate D2E/DX2 analytically ! ! A78 A(7,14,15) 80.5472 calculate D2E/DX2 analytically ! ! A79 A(7,14,16) 68.4516 calculate D2E/DX2 analytically ! ! A80 A(8,14,15) 77.5881 calculate D2E/DX2 analytically ! ! A81 A(8,14,16) 108.498 calculate D2E/DX2 analytically ! ! A82 A(12,14,15) 121.4197 calculate D2E/DX2 analytically ! ! A83 A(12,14,16) 121.1212 calculate D2E/DX2 analytically ! ! A84 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) -56.8851 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,16) -77.2909 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -180.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,14) 123.115 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,16) 102.7091 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,5) -99.0112 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,6) 80.9888 calculate D2E/DX2 analytically ! ! D11 D(11,1,4,14) 24.1038 calculate D2E/DX2 analytically ! ! D12 D(11,1,4,16) 3.6979 calculate D2E/DX2 analytically ! ! D13 D(3,1,12,6) -145.6868 calculate D2E/DX2 analytically ! ! D14 D(3,1,12,8) -170.8952 calculate D2E/DX2 analytically ! ! D15 D(3,1,12,13) 113.3957 calculate D2E/DX2 analytically ! ! D16 D(3,1,12,14) -119.6261 calculate D2E/DX2 analytically ! ! D17 D(10,1,12,6) -118.9635 calculate D2E/DX2 analytically ! ! D18 D(10,1,12,8) -144.1719 calculate D2E/DX2 analytically ! ! D19 D(10,1,12,13) 140.1189 calculate D2E/DX2 analytically ! ! D20 D(10,1,12,14) -92.9028 calculate D2E/DX2 analytically ! ! D21 D(11,1,12,6) -177.6762 calculate D2E/DX2 analytically ! ! D22 D(11,1,12,8) 157.1154 calculate D2E/DX2 analytically ! ! D23 D(11,1,12,13) 81.4063 calculate D2E/DX2 analytically ! ! D24 D(11,1,12,14) -151.6155 calculate D2E/DX2 analytically ! ! D25 D(1,2,9,12) -112.648 calculate D2E/DX2 analytically ! ! D26 D(1,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D27 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D28 D(1,4,6,15) -79.9898 calculate D2E/DX2 analytically ! ! D29 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D30 D(5,4,6,8) -180.0 calculate D2E/DX2 analytically ! ! D31 D(5,4,6,15) 100.0102 calculate D2E/DX2 analytically ! ! D32 D(9,4,6,7) -124.6601 calculate D2E/DX2 analytically ! ! D33 D(9,4,6,8) 55.3399 calculate D2E/DX2 analytically ! ! D34 D(9,4,6,15) -24.6499 calculate D2E/DX2 analytically ! ! D35 D(10,4,6,7) -105.0777 calculate D2E/DX2 analytically ! ! D36 D(10,4,6,8) 74.9223 calculate D2E/DX2 analytically ! ! D37 D(10,4,6,15) -5.0675 calculate D2E/DX2 analytically ! ! D38 D(5,4,9,2) 140.7677 calculate D2E/DX2 analytically ! ! D39 D(5,4,9,3) 80.2676 calculate D2E/DX2 analytically ! ! D40 D(5,4,9,11) 113.4325 calculate D2E/DX2 analytically ! ! D41 D(6,4,9,2) -90.7502 calculate D2E/DX2 analytically ! ! D42 D(6,4,9,3) -151.2504 calculate D2E/DX2 analytically ! ! D43 D(6,4,9,11) -118.0855 calculate D2E/DX2 analytically ! ! D44 D(14,4,9,2) -117.1108 calculate D2E/DX2 analytically ! ! D45 D(14,4,9,3) -177.611 calculate D2E/DX2 analytically ! ! D46 D(14,4,9,11) -144.4461 calculate D2E/DX2 analytically ! ! D47 D(16,4,9,2) -143.2217 calculate D2E/DX2 analytically ! ! D48 D(16,4,9,3) 156.2781 calculate D2E/DX2 analytically ! ! D49 D(16,4,9,11) -170.5569 calculate D2E/DX2 analytically ! ! D50 D(9,4,10,1) -60.4628 calculate D2E/DX2 analytically ! ! D51 D(5,4,12,2) 136.2272 calculate D2E/DX2 analytically ! ! D52 D(5,4,12,8) -137.2914 calculate D2E/DX2 analytically ! ! D53 D(5,4,12,13) -179.4476 calculate D2E/DX2 analytically ! ! D54 D(10,4,12,2) 93.1189 calculate D2E/DX2 analytically ! ! D55 D(10,4,12,8) 179.6003 calculate D2E/DX2 analytically ! ! D56 D(10,4,12,13) 137.4442 calculate D2E/DX2 analytically ! ! D57 D(16,4,12,2) 179.5372 calculate D2E/DX2 analytically ! ! D58 D(16,4,12,8) -93.9814 calculate D2E/DX2 analytically ! ! D59 D(16,4,12,13) -136.1376 calculate D2E/DX2 analytically ! ! D60 D(1,4,14,7) 151.5011 calculate D2E/DX2 analytically ! ! D61 D(1,4,14,8) 92.7092 calculate D2E/DX2 analytically ! ! D62 D(1,4,14,15) 120.4428 calculate D2E/DX2 analytically ! ! D63 D(5,4,14,7) -81.4853 calculate D2E/DX2 analytically ! ! D64 D(5,4,14,8) -140.2771 calculate D2E/DX2 analytically ! ! D65 D(5,4,14,15) -112.5436 calculate D2E/DX2 analytically ! ! D66 D(9,4,14,7) 176.8639 calculate D2E/DX2 analytically ! ! D67 D(9,4,14,8) 118.0721 calculate D2E/DX2 analytically ! ! D68 D(9,4,14,15) 145.8056 calculate D2E/DX2 analytically ! ! D69 D(10,4,14,7) -158.0101 calculate D2E/DX2 analytically ! ! D70 D(10,4,14,8) 143.1981 calculate D2E/DX2 analytically ! ! D71 D(10,4,14,15) 170.9316 calculate D2E/DX2 analytically ! ! D72 D(7,6,12,1) 144.5816 calculate D2E/DX2 analytically ! ! D73 D(7,6,12,2) 170.5903 calculate D2E/DX2 analytically ! ! D74 D(7,6,12,9) 118.8969 calculate D2E/DX2 analytically ! ! D75 D(7,6,12,13) -112.6186 calculate D2E/DX2 analytically ! ! D76 D(15,6,12,1) 176.7727 calculate D2E/DX2 analytically ! ! D77 D(15,6,12,2) -157.2187 calculate D2E/DX2 analytically ! ! D78 D(15,6,12,9) 151.0879 calculate D2E/DX2 analytically ! ! D79 D(15,6,12,13) -80.4275 calculate D2E/DX2 analytically ! ! D80 D(16,6,12,1) 116.2165 calculate D2E/DX2 analytically ! ! D81 D(16,6,12,2) 142.2252 calculate D2E/DX2 analytically ! ! D82 D(16,6,12,9) 90.5317 calculate D2E/DX2 analytically ! ! D83 D(16,6,12,13) -140.9837 calculate D2E/DX2 analytically ! ! D84 D(14,6,16,4) -113.4415 calculate D2E/DX2 analytically ! ! D85 D(6,8,12,14) -59.595 calculate D2E/DX2 analytically ! ! D86 D(3,9,12,6) 23.5833 calculate D2E/DX2 analytically ! ! D87 D(3,9,12,8) 3.671 calculate D2E/DX2 analytically ! ! D88 D(3,9,12,13) -100.8382 calculate D2E/DX2 analytically ! ! D89 D(3,9,12,14) 79.1618 calculate D2E/DX2 analytically ! ! D90 D(10,9,12,6) -55.5785 calculate D2E/DX2 analytically ! ! D91 D(10,9,12,8) -75.4908 calculate D2E/DX2 analytically ! ! D92 D(10,9,12,13) 180.0 calculate D2E/DX2 analytically ! ! D93 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D94 D(11,9,12,6) 124.4215 calculate D2E/DX2 analytically ! ! D95 D(11,9,12,8) 104.5092 calculate D2E/DX2 analytically ! ! D96 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D97 D(11,9,12,14) -180.0 calculate D2E/DX2 analytically ! ! D98 D(1,12,14,7) -25.2365 calculate D2E/DX2 analytically ! ! D99 D(1,12,14,15) -123.2729 calculate D2E/DX2 analytically ! ! D100 D(1,12,14,16) 56.7272 calculate D2E/DX2 analytically ! ! D101 D(2,12,14,7) -5.1596 calculate D2E/DX2 analytically ! ! D102 D(2,12,14,15) -103.196 calculate D2E/DX2 analytically ! ! D103 D(2,12,14,16) 76.804 calculate D2E/DX2 analytically ! ! D104 D(9,12,14,7) -81.9636 calculate D2E/DX2 analytically ! ! D105 D(9,12,14,15) 180.0 calculate D2E/DX2 analytically ! ! D106 D(9,12,14,16) 0.0 calculate D2E/DX2 analytically ! ! D107 D(13,12,14,7) 98.0364 calculate D2E/DX2 analytically ! ! D108 D(13,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D109 D(13,12,14,16) -180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 1.234737 -0.244121 -0.279707 2 1 0 1.296071 -1.316351 -0.279706 3 1 0 2.156377 0.303828 -0.279706 4 6 0 0.006988 0.404494 -0.279707 5 1 0 0.006988 1.480138 -0.279706 6 6 0 -1.220760 -0.244121 -0.279707 7 1 0 -2.142401 0.303828 -0.279706 8 1 0 -1.282095 -1.316351 -0.279706 9 6 0 1.310585 -0.603040 -2.448906 10 1 0 1.380194 0.468685 -2.450021 11 1 0 2.227966 -1.158087 -2.449978 12 6 0 0.077868 -1.242155 -2.446179 13 1 0 0.069565 -2.317767 -2.445166 14 6 0 -1.144836 -0.584081 -2.444674 15 1 0 -2.070677 -1.124897 -2.442570 16 1 0 -1.197891 0.488591 -2.445578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073983 0.000000 3 H 1.072226 1.834422 0.000000 4 C 1.388549 2.150126 2.151745 0.000000 5 H 2.116704 3.079300 2.450220 1.075644 0.000000 6 C 2.455497 2.735712 3.421302 1.388549 2.116704 7 H 3.421302 3.801062 4.298778 2.151745 2.450220 8 H 2.735712 2.578166 3.801062 2.150126 3.079300 9 C 2.200000 2.283517 2.498639 2.723952 3.277868 10 H 2.288998 2.811351 2.310823 2.569062 2.760253 11 H 2.555762 2.367183 2.617709 3.476274 4.074684 12 C 2.651042 2.486590 3.376961 2.722146 3.479871 13 H 3.216652 2.682605 3.989581 3.479056 4.372323 14 C 3.234969 3.343850 4.046415 2.644062 3.205430 15 H 4.047160 4.006198 4.958550 3.366557 3.972515 16 H 3.338494 3.764129 3.997031 2.479880 2.669438 6 7 8 9 10 6 C 0.000000 7 H 1.072226 0.000000 8 H 1.073983 1.834422 0.000000 9 C 3.352903 4.177432 3.454884 0.000000 10 H 3.461693 4.140787 3.870969 1.073983 0.000000 11 H 4.176018 5.093857 4.129849 1.072226 1.834422 12 C 2.715900 3.466015 2.559025 1.388549 2.150126 13 H 3.264072 4.056447 2.742086 2.116704 3.079300 14 C 2.192811 2.543738 2.289573 2.455497 2.735712 15 H 2.485177 2.593140 2.310085 3.421302 3.801062 16 H 2.286567 2.370070 2.820621 2.735712 2.578166 11 12 13 14 15 11 H 0.000000 12 C 2.151745 0.000000 13 H 2.450220 1.075644 0.000000 14 C 3.421302 1.388549 2.116704 0.000000 15 H 4.298778 2.151745 2.450220 1.072226 0.000000 16 H 3.801062 2.150126 3.079300 1.073983 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106594 1.589606 -0.289200 2 1 0 -0.280161 1.365945 -1.265846 3 1 0 -0.280123 2.456698 0.209065 4 6 0 1.070647 0.784374 0.302636 5 1 0 1.420904 1.057352 1.282337 6 6 0 1.612289 -0.350070 -0.287048 7 1 0 2.355859 -0.939045 0.212833 8 1 0 1.300753 -0.670632 -1.263586 9 6 0 -1.617951 0.347558 0.279358 10 1 0 -1.312457 0.673906 1.255888 11 1 0 -2.361993 0.930769 -0.226542 12 6 0 -1.068208 -0.786878 -0.302796 13 1 0 -1.412634 -1.065841 -1.282877 14 6 0 -0.103085 -1.584884 0.297031 15 1 0 0.290045 -2.452310 -0.195603 16 1 0 0.278087 -1.355076 1.274444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4775205 3.9578353 2.4247488 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 230.3971170931 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) = -231.576437050 A.U. after 13 cycles Convg = 0.3244D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.34D-02 1.18D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.93D-03 2.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.40D-05 7.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.41D-07 6.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.06D-09 4.75D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.39D-12 3.44D-07. Inverted reduced A of dimension 226 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. ********************************************************************** 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 -- -11.17331 -11.17274 -11.16888 -11.16824 -11.15682 Alpha occ. eigenvalues -- -11.15656 -1.09742 -1.02980 -0.95387 -0.87237 Alpha occ. eigenvalues -- -0.76619 -0.75107 -0.65718 -0.64026 -0.61550 Alpha occ. eigenvalues -- -0.58233 -0.54069 -0.52043 -0.50767 -0.49961 Alpha occ. eigenvalues -- -0.47101 -0.30315 -0.27675 Alpha virt. eigenvalues -- 0.13452 0.18157 0.27085 0.28083 0.28787 Alpha virt. eigenvalues -- 0.29451 0.32851 0.35348 0.36950 0.37213 Alpha virt. eigenvalues -- 0.38641 0.39329 0.41840 0.52985 0.55570 Alpha virt. eigenvalues -- 0.57973 0.59942 0.87989 0.89955 0.92480 Alpha virt. eigenvalues -- 0.93214 0.97881 1.01018 1.02319 1.05818 Alpha virt. eigenvalues -- 1.06155 1.08074 1.12412 1.17142 1.18349 Alpha virt. eigenvalues -- 1.22384 1.28972 1.31431 1.31671 1.34404 Alpha virt. eigenvalues -- 1.36387 1.37129 1.41647 1.42323 1.42973 Alpha virt. eigenvalues -- 1.48855 1.55541 1.62936 1.64218 1.72119 Alpha virt. eigenvalues -- 1.75567 1.83663 2.09161 2.18839 2.27131 Alpha virt. eigenvalues -- 2.70067 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.365500 0.402331 0.392522 0.451609 -0.038369 -0.092787 2 H 0.402331 0.454259 -0.020463 -0.050170 0.001821 0.001703 3 H 0.392522 -0.020463 0.457387 -0.046832 -0.001291 0.002343 4 C 0.451609 -0.050170 -0.046832 5.318009 0.404527 0.445587 5 H -0.038369 0.001821 -0.001291 0.404527 0.453949 -0.039084 6 C -0.092787 0.001703 0.002343 0.445587 -0.039084 5.356326 7 H 0.002329 0.000004 -0.000044 -0.046797 -0.001258 0.391637 8 H 0.001733 0.001320 0.000002 -0.049583 0.001813 0.400399 9 C 0.043938 -0.018117 -0.005650 -0.041636 0.000279 -0.011737 10 H -0.016905 0.001311 -0.001101 -0.005996 0.000512 0.000368 11 H -0.004486 -0.000776 -0.000311 0.000955 -0.000007 0.000049 12 C -0.051659 -0.008055 0.001022 -0.063079 0.000382 -0.042723 13 H 0.000316 0.000513 -0.000010 0.000384 0.000003 0.000258 14 C -0.016822 0.000554 0.000122 -0.052764 0.000288 0.046730 15 H 0.000124 -0.000003 0.000000 0.001045 -0.000011 -0.006042 16 H 0.000567 0.000031 -0.000003 -0.008110 0.000539 -0.018427 7 8 9 10 11 12 1 C 0.002329 0.001733 0.043938 -0.016905 -0.004486 -0.051659 2 H 0.000004 0.001320 -0.018117 0.001311 -0.000776 -0.008055 3 H -0.000044 0.000002 -0.005650 -0.001101 -0.000311 0.001022 4 C -0.046797 -0.049583 -0.041636 -0.005996 0.000955 -0.063079 5 H -0.001258 0.001813 0.000279 0.000512 -0.000007 0.000382 6 C 0.391637 0.400399 -0.011737 0.000368 0.000049 -0.042723 7 H 0.455823 -0.020463 0.000050 -0.000001 0.000000 0.000983 8 H -0.020463 0.451126 0.000379 0.000022 -0.000001 -0.006136 9 C 0.000050 0.000379 5.353284 0.400529 0.391736 0.448638 10 H -0.000001 0.000022 0.400529 0.450976 -0.020517 -0.049683 11 H 0.000000 -0.000001 0.391736 -0.020517 0.456266 -0.046849 12 C 0.000983 -0.006136 0.448638 -0.049683 -0.046849 5.317960 13 H -0.000008 0.000544 -0.038908 0.001812 -0.001264 0.404512 14 C -0.004770 -0.017356 -0.092776 0.001733 0.002329 0.448606 15 H -0.000351 -0.001100 0.002342 0.000002 -0.000044 -0.046779 16 H -0.000758 0.001358 0.001696 0.001321 0.000005 -0.050046 13 14 15 16 1 C 0.000316 -0.016822 0.000124 0.000567 2 H 0.000513 0.000554 -0.000003 0.000031 3 H -0.000010 0.000122 0.000000 -0.000003 4 C 0.000384 -0.052764 0.001045 -0.008110 5 H 0.000003 0.000288 -0.000011 0.000539 6 C 0.000258 0.046730 -0.006042 -0.018427 7 H -0.000008 -0.004770 -0.000351 -0.000758 8 H 0.000544 -0.017356 -0.001100 0.001358 9 C -0.038908 -0.092776 0.002342 0.001696 10 H 0.001812 0.001733 0.000002 0.001321 11 H -0.001264 0.002329 -0.000044 0.000005 12 C 0.404512 0.448606 -0.046779 -0.050046 13 H 0.453961 -0.038551 -0.001280 0.001822 14 C -0.038551 5.368573 0.392401 0.402096 15 H -0.001280 0.392401 0.456926 -0.020377 16 H 0.001822 0.402096 -0.020377 0.454164 Mulliken atomic charges: 1 1 C -0.439940 2 H 0.233737 3 H 0.222308 4 C -0.257149 5 H 0.215907 6 C -0.434599 7 H 0.223624 8 H 0.235944 9 C -0.434047 10 H 0.235617 11 H 0.222917 12 C -0.257092 13 H 0.215897 14 C -0.440393 15 H 0.223148 16 H 0.234122 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016104 4 C -0.041242 6 C 0.024968 9 C 0.024487 12 C -0.041196 14 C 0.016877 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.834596 2 H 0.323221 3 H 0.515985 4 C -0.517193 5 H 0.482643 6 C -0.827137 7 H 0.530810 8 H 0.326108 9 C -0.829669 10 H 0.326722 11 H 0.531616 12 C -0.516989 13 H 0.482414 14 C -0.831984 15 H 0.514855 16 H 0.323194 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004610 2 H 0.000000 3 H 0.000000 4 C -0.034550 5 H 0.000000 6 C 0.029781 7 H 0.000000 8 H 0.000000 9 C 0.028668 10 H 0.000000 11 H 0.000000 12 C -0.034574 13 H 0.000000 14 C 0.006065 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 576.2698 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0086 Y= -0.0143 Z= 0.0007 Tot= 0.0167 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5483 YY= -39.3220 ZZ= -37.3711 XY= -5.3506 XZ= 2.9742 YZ= 2.4194 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1345 YY= 0.0918 ZZ= 2.0427 XY= -5.3506 XZ= 2.9742 YZ= 2.4194 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0263 YYY= -0.0382 ZZZ= 0.0043 XYY= 0.0167 XXY= -0.0110 XXZ= -0.0049 XZZ= -0.0102 YZZ= 0.0018 YYZ= 0.0130 XYZ= 0.0065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -376.3745 YYYY= -335.2338 ZZZZ= -89.9405 XXXY= -24.0043 XXXZ= 16.2535 YYYX= -21.1056 YYYZ= 13.3108 ZZZX= 6.1224 ZZZY= 5.0533 XXYY= -120.7091 XXZZ= -76.1690 YYZZ= -71.6701 XXYZ= 2.7112 YYXZ= 4.5359 ZZXY= -2.5357 N-N= 2.303971170931D+02 E-N=-9.989475806746D+02 KE= 2.311641294903D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.275 -5.335 73.109 1.113 1.272 45.805 Calling FoFJK, ICntrl= 100147 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 -0.015746819 -0.001309905 -0.031131361 2 1 0.001323151 0.004713207 0.023415781 3 1 -0.000208130 -0.000231598 0.008626365 4 6 0.003397132 -0.004000272 0.054956680 5 1 -0.000112561 0.000479063 -0.001303316 6 6 0.020149879 -0.003140179 -0.035175354 7 1 0.000130204 -0.000195652 0.006242829 8 1 -0.001175471 0.004209812 0.022760865 9 6 -0.021344364 0.002953830 0.033694539 10 1 0.001094521 -0.004282127 -0.022611252 11 1 -0.000152851 0.000188726 -0.005791179 12 6 -0.000699577 0.003980401 -0.054990534 13 1 0.000084502 -0.000482326 0.001305961 14 6 0.014475675 0.001539204 0.032609782 15 1 0.000175094 0.000226424 -0.009193243 16 1 -0.001390387 -0.004648608 -0.023416564 ------------------------------------------------------------------- Cartesian Forces: Max 0.054990534 RMS 0.017249856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011137173 RMS 0.002941283 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02375 0.00235 0.00555 0.00617 0.00791 Eigenvalues --- 0.00834 0.00892 0.01004 0.01138 0.01215 Eigenvalues --- 0.01222 0.01257 0.01262 0.01345 0.01348 Eigenvalues --- 0.01540 0.01645 0.01845 0.01986 0.02052 Eigenvalues --- 0.03056 0.03376 0.03605 0.04386 0.05711 Eigenvalues --- 0.06410 0.06454 0.07720 0.19204 0.23776 Eigenvalues --- 0.24226 0.26573 0.26927 0.28942 0.29402 Eigenvalues --- 0.29491 0.31662 0.32027 0.32351 0.33766 Eigenvalues --- 0.39023 0.39097 Eigenvectors required to have negative eigenvalues: R21 R4 R6 R24 R10 1 0.29565 -0.29322 -0.21128 0.21016 -0.18988 R22 D90 D33 D3 D100 1 0.18815 -0.13076 -0.13062 -0.12688 -0.12663 RFO step: Lambda0=1.651265302D-05 Lambda=-2.76051500D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.584 Iteration 1 RMS(Cart)= 0.01317683 RMS(Int)= 0.00052581 Iteration 2 RMS(Cart)= 0.00028569 RMS(Int)= 0.00043516 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00043516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02953 -0.00431 0.00000 -0.00793 -0.00734 2.02220 R2 2.02621 -0.00112 0.00000 -0.00017 -0.00005 2.02616 R3 2.62398 -0.01090 0.00000 -0.01428 -0.01436 2.60962 R4 4.15740 -0.00060 0.00000 -0.04379 -0.04349 4.11391 R5 4.32558 0.00353 0.00000 0.04818 0.04771 4.37329 R6 4.82969 0.00113 0.00000 -0.01364 -0.01371 4.81598 R7 5.00974 -0.00105 0.00000 0.02348 0.02326 5.03300 R8 4.31522 0.00316 0.00000 0.04828 0.04792 4.36314 R9 4.69897 0.00560 0.00000 0.10220 0.10224 4.80121 R10 4.72174 0.00277 0.00000 0.01134 0.01129 4.73303 R11 2.03267 0.00048 0.00000 -0.00002 -0.00002 2.03265 R12 2.62398 -0.01026 0.00000 -0.01566 -0.01547 2.60850 R13 5.14752 -0.00430 0.00000 -0.01122 -0.01130 5.13622 R14 4.85482 0.00312 0.00000 0.06744 0.06759 4.92242 R15 5.14411 0.00497 0.00000 0.07089 0.07078 5.21489 R16 4.99655 -0.00078 0.00000 0.02774 0.02758 5.02413 R17 4.68629 0.00582 0.00000 0.10173 0.10180 4.78810 R18 2.02621 -0.00019 0.00000 0.00097 0.00107 2.02728 R19 2.02953 -0.00412 0.00000 -0.00774 -0.00710 2.02244 R20 5.13231 -0.00400 0.00000 -0.00643 -0.00644 5.12587 R21 4.14381 -0.00086 0.00000 -0.03430 -0.03401 4.10981 R22 4.69630 0.00277 0.00000 0.02032 0.02023 4.71654 R23 4.32098 0.00291 0.00000 0.04961 0.04929 4.37027 R24 4.80697 0.00108 0.00000 -0.00441 -0.00449 4.80247 R25 4.83586 0.00340 0.00000 0.06813 0.06832 4.90418 R26 4.32667 0.00331 0.00000 0.05024 0.04981 4.37647 R27 2.02953 -0.00415 0.00000 -0.00790 -0.00715 2.02239 R28 2.02621 -0.00028 0.00000 0.00103 0.00114 2.02735 R29 2.62398 -0.01114 0.00000 -0.01474 -0.01450 2.60948 R30 2.03267 0.00048 0.00000 -0.00002 -0.00002 2.03265 R31 2.62398 -0.01006 0.00000 -0.01530 -0.01540 2.60857 R32 2.02621 -0.00106 0.00000 -0.00023 -0.00011 2.02610 R33 2.02953 -0.00425 0.00000 -0.00773 -0.00725 2.02229 A1 2.05005 -0.00170 0.00000 0.00013 -0.00160 2.04845 A2 2.11396 0.00342 0.00000 0.00425 0.00233 2.11629 A3 1.88312 0.00108 0.00000 0.04256 0.04241 1.92552 A4 1.18184 0.00168 0.00000 0.04439 0.04459 1.22643 A5 2.11917 -0.00172 0.00000 -0.00438 -0.00553 2.11364 A6 1.35537 0.00168 0.00000 0.03145 0.03148 1.38686 A7 1.41892 0.00217 0.00000 0.02248 0.02266 1.44158 A8 2.17425 -0.00034 0.00000 0.02180 0.02160 2.19584 A9 2.10675 0.00109 0.00000 0.01758 0.01760 2.12436 A10 0.76919 -0.00183 0.00000 -0.00335 -0.00357 0.76562 A11 0.88940 -0.00219 0.00000 -0.00894 -0.00929 0.88011 A12 0.85132 -0.00279 0.00000 -0.00549 -0.00569 0.84563 A13 2.05682 0.00138 0.00000 0.00614 0.00602 2.06284 A14 2.16954 -0.00301 0.00000 -0.01323 -0.01421 2.15533 A15 1.78291 -0.00353 0.00000 -0.02243 -0.02258 1.76033 A16 2.03246 -0.00391 0.00000 -0.03446 -0.03451 1.99795 A17 2.05682 0.00163 0.00000 0.00709 0.00684 2.06366 A18 1.94968 0.00023 0.00000 -0.00105 -0.00113 1.94855 A19 1.54581 0.00084 0.00000 0.00012 0.00029 1.54610 A20 2.22045 -0.00113 0.00000 -0.00982 -0.00987 2.21058 A21 1.95399 0.00010 0.00000 -0.00278 -0.00287 1.95112 A22 1.53688 0.00103 0.00000 0.00183 0.00194 1.53882 A23 1.82386 -0.00453 0.00000 -0.03125 -0.03150 1.79236 A24 2.07635 -0.00471 0.00000 -0.04280 -0.04296 2.03338 A25 0.94978 -0.00444 0.00000 -0.01097 -0.01118 0.93860 A26 1.10353 -0.00464 0.00000 -0.02110 -0.02117 1.08236 A27 0.83504 -0.00264 0.00000 -0.01451 -0.01472 0.82032 A28 1.10456 -0.00445 0.00000 -0.02100 -0.02109 1.08347 A29 1.07132 -0.00443 0.00000 -0.03177 -0.03153 1.03979 A30 0.84741 -0.00300 0.00000 -0.01878 -0.01878 0.82862 A31 2.11917 -0.00186 0.00000 -0.00529 -0.00626 2.11291 A32 2.11396 0.00414 0.00000 0.00854 0.00628 2.12024 A33 2.05776 0.00207 0.00000 0.02763 0.02765 2.08541 A34 2.05005 -0.00228 0.00000 -0.00325 -0.00451 2.04554 A35 2.21280 -0.00072 0.00000 0.01164 0.01136 2.22416 A36 1.45771 0.00135 0.00000 0.01168 0.01177 1.46948 A37 1.41501 0.00087 0.00000 0.01776 0.01784 1.43284 A38 1.18816 0.00195 0.00000 0.04371 0.04372 1.23189 A39 1.89704 0.00135 0.00000 0.03881 0.03855 1.93559 A40 0.84871 -0.00239 0.00000 -0.00482 -0.00506 0.84364 A41 0.87288 -0.00178 0.00000 -0.00588 -0.00628 0.86661 A42 0.78501 -0.00203 0.00000 -0.00751 -0.00771 0.77730 A43 0.78248 -0.00209 0.00000 -0.00620 -0.00645 0.77603 A44 0.87111 -0.00189 0.00000 -0.00480 -0.00524 0.86587 A45 1.88927 0.00125 0.00000 0.04269 0.04240 1.93167 A46 1.41485 0.00077 0.00000 0.01750 0.01759 1.43244 A47 0.84518 -0.00257 0.00000 -0.00359 -0.00386 0.84132 A48 1.17752 0.00190 0.00000 0.04673 0.04674 1.22426 A49 1.46976 0.00132 0.00000 0.01079 0.01090 1.48066 A50 2.05541 0.00206 0.00000 0.03007 0.03007 2.08548 A51 2.21645 -0.00094 0.00000 0.01211 0.01183 2.22828 A52 2.05005 -0.00234 0.00000 -0.00290 -0.00427 2.04578 A53 2.11396 0.00433 0.00000 0.00888 0.00639 2.12035 A54 2.11917 -0.00199 0.00000 -0.00598 -0.00707 2.11211 A55 0.95013 -0.00444 0.00000 -0.01106 -0.01127 0.93886 A56 1.10512 -0.00446 0.00000 -0.02064 -0.02074 1.08437 A57 1.95957 0.00011 0.00000 -0.00336 -0.00345 1.95612 A58 1.77722 -0.00367 0.00000 -0.02024 -0.02039 1.75683 A59 0.84650 -0.00311 0.00000 -0.01855 -0.01858 0.82793 A60 1.10427 -0.00466 0.00000 -0.02168 -0.02175 1.08252 A61 1.07228 -0.00445 0.00000 -0.03192 -0.03168 1.04060 A62 1.54392 0.00103 0.00000 0.00075 0.00090 1.54481 A63 2.03152 -0.00408 0.00000 -0.03280 -0.03287 1.99865 A64 0.83648 -0.00254 0.00000 -0.01486 -0.01504 0.82144 A65 2.21923 -0.00112 0.00000 -0.00974 -0.00979 2.20944 A66 1.83063 -0.00439 0.00000 -0.03378 -0.03402 1.79661 A67 1.94231 0.00023 0.00000 -0.00038 -0.00045 1.94186 A68 2.07922 -0.00454 0.00000 -0.04490 -0.04503 2.03419 A69 1.53690 0.00085 0.00000 0.00125 0.00139 1.53829 A70 2.05682 0.00166 0.00000 0.00716 0.00690 2.06372 A71 2.16954 -0.00300 0.00000 -0.01334 -0.01431 2.15522 A72 2.05682 0.00134 0.00000 0.00618 0.00605 2.06287 A73 0.85456 -0.00260 0.00000 -0.00677 -0.00694 0.84762 A74 0.89111 -0.00208 0.00000 -0.00996 -0.01028 0.88084 A75 2.16896 -0.00008 0.00000 0.02112 0.02093 2.18989 A76 0.77181 -0.00178 0.00000 -0.00474 -0.00492 0.76689 A77 2.10793 0.00112 0.00000 0.01532 0.01536 2.12329 A78 1.40581 0.00222 0.00000 0.02318 0.02333 1.42915 A79 1.19471 0.00172 0.00000 0.04117 0.04137 1.23607 A80 1.35417 0.00179 0.00000 0.03143 0.03145 1.38562 A81 1.89365 0.00116 0.00000 0.03833 0.03819 1.93184 A82 2.11917 -0.00159 0.00000 -0.00364 -0.00466 2.11451 A83 2.11396 0.00322 0.00000 0.00398 0.00225 2.11622 A84 2.05005 -0.00164 0.00000 -0.00034 -0.00192 2.04813 D1 3.14159 -0.00361 0.00000 -0.05275 -0.05286 3.08874 D2 0.00000 -0.00748 0.00000 -0.10991 -0.10980 -0.10980 D3 -0.99283 -0.00538 0.00000 -0.06991 -0.07021 -1.06304 D4 -1.34898 -0.00396 0.00000 -0.06904 -0.06910 -1.41808 D5 0.00000 0.00336 0.00000 0.05514 0.05509 0.05509 D6 -3.14159 -0.00052 0.00000 -0.00202 -0.00185 3.13974 D7 2.14876 0.00159 0.00000 0.03797 0.03774 2.18650 D8 1.79261 0.00300 0.00000 0.03884 0.03885 1.83146 D9 -1.72807 0.00082 0.00000 0.01500 0.01515 -1.71292 D10 1.41352 -0.00305 0.00000 -0.04216 -0.04180 1.37173 D11 0.42069 -0.00094 0.00000 -0.00216 -0.00221 0.41848 D12 0.06454 0.00047 0.00000 -0.00130 -0.00110 0.06344 D13 -2.54271 -0.00069 0.00000 -0.00586 -0.00569 -2.54840 D14 -2.98268 -0.00112 0.00000 -0.01219 -0.01183 -2.99452 D15 1.97913 0.00034 0.00000 -0.00448 -0.00428 1.97485 D16 -2.08787 -0.00042 0.00000 -0.01242 -0.01224 -2.10011 D17 -2.07630 -0.00082 0.00000 0.00372 0.00362 -2.07269 D18 -2.51627 -0.00125 0.00000 -0.00261 -0.00253 -2.51880 D19 2.44554 0.00021 0.00000 0.00511 0.00503 2.45057 D20 -1.62146 -0.00056 0.00000 -0.00283 -0.00293 -1.62439 D21 -3.10103 -0.00060 0.00000 0.00134 0.00125 -3.09979 D22 2.74218 -0.00103 0.00000 -0.00499 -0.00490 2.73728 D23 1.42081 0.00043 0.00000 0.00273 0.00266 1.42347 D24 -2.64619 -0.00033 0.00000 -0.00521 -0.00531 -2.65149 D25 -1.96608 -0.00056 0.00000 -0.01760 -0.01787 -1.98395 D26 3.14159 0.00020 0.00000 0.00376 0.00359 -3.13800 D27 0.00000 0.00758 0.00000 0.10816 0.10820 0.10820 D28 -1.39609 0.00229 0.00000 0.03570 0.03527 -1.36081 D29 0.00000 -0.00367 0.00000 -0.05340 -0.05337 -0.05337 D30 -3.14159 0.00371 0.00000 0.05100 0.05123 -3.09036 D31 1.74551 -0.00158 0.00000 -0.02146 -0.02170 1.72381 D32 -2.17573 -0.00136 0.00000 -0.03117 -0.03097 -2.20670 D33 0.96586 0.00601 0.00000 0.07323 0.07364 1.03950 D34 -0.43022 0.00072 0.00000 0.00077 0.00071 -0.42951 D35 -1.83395 -0.00269 0.00000 -0.02884 -0.02899 -1.86294 D36 1.30764 0.00469 0.00000 0.07556 0.07562 1.38326 D37 -0.08844 -0.00060 0.00000 0.00310 0.00269 -0.08575 D38 2.45686 -0.00003 0.00000 0.00296 0.00295 2.45981 D39 1.40093 0.00070 0.00000 0.00745 0.00745 1.40838 D40 1.97977 0.00030 0.00000 -0.00310 -0.00298 1.97679 D41 -1.58389 -0.00106 0.00000 -0.01114 -0.01113 -1.59502 D42 -2.63982 -0.00033 0.00000 -0.00665 -0.00663 -2.64645 D43 -2.06098 -0.00073 0.00000 -0.01720 -0.01706 -2.07804 D44 -2.04397 -0.00117 0.00000 -0.00263 -0.00275 -2.04672 D45 -3.09990 -0.00044 0.00000 0.00186 0.00175 -3.09815 D46 -2.52106 -0.00084 0.00000 -0.00869 -0.00868 -2.52974 D47 -2.49969 -0.00138 0.00000 -0.00542 -0.00537 -2.50506 D48 2.72757 -0.00064 0.00000 -0.00093 -0.00088 2.72669 D49 -2.97678 -0.00104 0.00000 -0.01148 -0.01131 -2.98809 D50 -1.05527 0.00018 0.00000 0.03058 0.02996 -1.02531 D51 2.37761 0.00138 0.00000 0.01414 0.01387 2.39149 D52 -2.39619 -0.00090 0.00000 -0.00827 -0.00818 -2.40436 D53 -3.13195 -0.00007 0.00000 -0.00108 -0.00108 -3.13304 D54 1.62523 0.00238 0.00000 0.02304 0.02268 1.64791 D55 3.13462 0.00011 0.00000 0.00063 0.00062 3.13524 D56 2.39885 0.00093 0.00000 0.00782 0.00772 2.40657 D57 3.13351 0.00012 0.00000 0.00077 0.00077 3.13428 D58 -1.64029 -0.00216 0.00000 -0.02164 -0.02128 -1.66157 D59 -2.37605 -0.00133 0.00000 -0.01445 -0.01419 -2.39024 D60 2.64419 0.00014 0.00000 0.00563 0.00568 2.64988 D61 1.61808 0.00044 0.00000 0.00412 0.00416 1.62224 D62 2.10212 0.00029 0.00000 0.01278 0.01259 2.11472 D63 -1.42219 -0.00047 0.00000 -0.00343 -0.00336 -1.42554 D64 -2.44830 -0.00017 0.00000 -0.00494 -0.00489 -2.45318 D65 -1.96426 -0.00032 0.00000 0.00372 0.00355 -1.96071 D66 3.08686 0.00048 0.00000 -0.00101 -0.00090 3.08596 D67 2.06075 0.00077 0.00000 -0.00252 -0.00242 2.05832 D68 2.54479 0.00062 0.00000 0.00614 0.00601 2.55080 D69 -2.75780 0.00093 0.00000 0.00595 0.00585 -2.75195 D70 2.49928 0.00123 0.00000 0.00444 0.00432 2.50360 D71 2.98332 0.00108 0.00000 0.01310 0.01276 2.99608 D72 2.52343 0.00078 0.00000 0.00890 0.00892 2.53235 D73 2.97736 0.00101 0.00000 0.01239 0.01222 2.98958 D74 2.07514 0.00060 0.00000 0.01752 0.01736 2.09251 D75 -1.96557 -0.00028 0.00000 0.00231 0.00221 -1.96335 D76 3.08527 0.00033 0.00000 -0.00142 -0.00128 3.08399 D77 -2.74398 0.00055 0.00000 0.00208 0.00202 -2.74196 D78 2.63698 0.00015 0.00000 0.00721 0.00716 2.64415 D79 -1.40373 -0.00073 0.00000 -0.00800 -0.00799 -1.41171 D80 2.02836 0.00112 0.00000 0.00378 0.00389 2.03225 D81 2.48230 0.00135 0.00000 0.00727 0.00718 2.48948 D82 1.58008 0.00095 0.00000 0.01240 0.01233 1.59240 D83 -2.46063 0.00006 0.00000 -0.00281 -0.00283 -2.46345 D84 -1.97993 -0.00059 0.00000 -0.01611 -0.01632 -1.99625 D85 -1.04013 0.00023 0.00000 0.02722 0.02664 -1.01349 D86 0.41161 -0.00066 0.00000 -0.00020 -0.00004 0.41156 D87 0.06407 0.00071 0.00000 -0.00101 -0.00060 0.06347 D88 -1.75996 0.00152 0.00000 0.02319 0.02347 -1.73649 D89 1.38163 -0.00234 0.00000 -0.03424 -0.03375 1.34788 D90 -0.97003 -0.00590 0.00000 -0.07740 -0.07779 -1.04782 D91 -1.31756 -0.00454 0.00000 -0.07821 -0.07835 -1.39591 D92 3.14159 -0.00372 0.00000 -0.05401 -0.05428 3.08732 D93 0.00000 -0.00758 0.00000 -0.11144 -0.11150 -0.11150 D94 2.17156 0.00129 0.00000 0.03211 0.03193 2.20349 D95 1.82403 0.00266 0.00000 0.03130 0.03137 1.85540 D96 0.00000 0.00347 0.00000 0.05549 0.05544 0.05544 D97 -3.14159 -0.00039 0.00000 -0.00193 -0.00178 3.13981 D98 -0.44046 0.00102 0.00000 0.00298 0.00310 -0.43736 D99 -2.15152 -0.00169 0.00000 -0.03675 -0.03651 -2.18802 D100 0.99008 0.00547 0.00000 0.06567 0.06599 1.05606 D101 -0.09005 -0.00035 0.00000 0.00352 0.00332 -0.08673 D102 -1.80111 -0.00306 0.00000 -0.03621 -0.03628 -1.83739 D103 1.34048 0.00410 0.00000 0.06621 0.06621 1.40669 D104 -1.43054 0.00300 0.00000 0.04422 0.04389 -1.38665 D105 3.14159 0.00029 0.00000 0.00449 0.00428 -3.13731 D106 0.00000 0.00745 0.00000 0.10691 0.10678 0.10678 D107 1.71106 -0.00086 0.00000 -0.01320 -0.01331 1.69775 D108 0.00000 -0.00357 0.00000 -0.05293 -0.05291 -0.05291 D109 -3.14159 0.00359 0.00000 0.04949 0.04958 -3.09201 Item Value Threshold Converged? Maximum Force 0.011137 0.000450 NO RMS Force 0.002941 0.000300 NO Maximum Displacement 0.079333 0.001800 NO RMS Displacement 0.013265 0.001200 NO Predicted change in Energy=-1.449447D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228973 -0.244974 -0.286766 2 1 0 1.288238 -1.312306 -0.237725 3 1 0 2.150998 0.301617 -0.259941 4 6 0 0.012015 0.407119 -0.258193 5 1 0 0.011692 1.482751 -0.260352 6 6 0 -1.203335 -0.246440 -0.292565 7 1 0 -2.126365 0.299877 -0.271706 8 1 0 -1.265442 -1.313827 -0.245495 9 6 0 1.293160 -0.599341 -2.433758 10 1 0 1.362849 0.467379 -2.484572 11 1 0 2.212031 -1.152649 -2.455778 12 6 0 0.072921 -1.244845 -2.467876 13 1 0 0.065824 -2.320450 -2.464710 14 6 0 -1.139002 -0.584569 -2.439972 15 1 0 -2.065236 -1.124048 -2.464285 16 1 0 -1.190641 0.483296 -2.487029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070100 0.000000 3 H 1.072199 1.830190 0.000000 4 C 1.380951 2.141398 2.141583 0.000000 5 H 2.113647 3.072853 2.443708 1.075634 0.000000 6 C 2.432315 2.710537 3.398967 1.380361 2.113629 7 H 3.399321 3.776216 4.277379 2.141111 2.443482 8 H 2.714085 2.553693 3.779144 2.143296 3.074434 9 C 2.176986 2.308875 2.504613 2.717972 3.271232 10 H 2.314243 2.867258 2.365933 2.604831 2.793521 11 H 2.548507 2.408036 2.634447 3.478839 4.075134 12 C 2.663351 2.540692 3.403663 2.759600 3.509514 13 H 3.225516 2.733150 4.010509 3.508738 4.396187 14 C 3.218528 3.357229 4.044991 2.658654 3.216931 15 H 4.045512 4.029739 4.966717 3.395038 3.995791 16 H 3.350532 3.798473 4.019885 2.533751 2.720773 6 7 8 9 10 6 C 0.000000 7 H 1.072792 0.000000 8 H 1.070228 1.829185 0.000000 9 C 3.307828 4.144419 3.441719 0.000000 10 H 3.449599 4.135148 3.885110 1.070201 0.000000 11 H 4.143118 5.069682 4.123608 1.072828 1.829325 12 C 2.712493 3.470761 2.595178 1.380877 2.143805 13 H 3.260444 4.059689 2.776774 2.114125 3.074842 14 C 2.174816 2.541359 2.315931 2.432214 2.714376 15 H 2.495884 2.615091 2.366161 3.399275 3.779526 16 H 2.312650 2.411820 2.873974 2.710020 2.553541 11 12 13 14 15 11 H 0.000000 12 C 2.141130 0.000000 13 H 2.443366 1.075633 0.000000 14 C 3.398880 1.380398 2.113173 0.000000 15 H 4.277371 2.141569 2.443930 1.072165 0.000000 16 H 3.775642 2.140894 3.072490 1.070148 1.830024 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.453715 1.518741 -0.283195 2 1 0 0.071845 1.406405 -1.276508 3 1 0 0.289838 2.459489 0.204399 4 6 0 1.234232 0.539728 0.299345 5 1 0 1.633032 0.724989 1.280990 6 6 0 1.475973 -0.688325 -0.282756 7 1 0 2.086559 -1.422232 0.206579 8 1 0 1.143732 -0.911439 -1.275341 9 6 0 -1.479572 0.688263 0.275354 10 1 0 -1.153877 0.916691 1.268870 11 1 0 -2.091963 1.416741 -0.219880 12 6 0 -1.232558 -0.542728 -0.299508 13 1 0 -1.627381 -0.734322 -1.281543 14 6 0 -0.451674 -1.516017 0.290769 15 1 0 -0.281295 -2.458381 -0.191373 16 1 0 -0.071189 -1.395913 1.283756 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5302689 3.9505113 2.4354802 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 230.9409624267 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) = -231.590900553 A.U. after 14 cycles Convg = 0.6517D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006785964 -0.001169374 -0.027307207 2 1 0.001265461 0.002005461 0.019518843 3 1 0.000335131 -0.000681989 0.006949971 4 6 0.002349924 -0.000970279 0.044513536 5 1 -0.000161470 0.000226622 -0.001355347 6 6 0.010153552 -0.001831076 -0.029707496 7 1 -0.000086775 -0.000759550 0.004944886 8 1 -0.000852142 0.001737108 0.018916133 9 6 -0.010793522 0.001958919 0.029063156 10 1 0.000800649 -0.001788851 -0.018882684 11 1 0.000091321 0.000822577 -0.004596503 12 6 -0.000957785 0.000960367 -0.044547032 13 1 0.000172494 -0.000228612 0.001354138 14 6 0.006112662 0.001074675 0.027951968 15 1 -0.000337345 0.000611658 -0.007376391 16 1 -0.001306192 -0.001967655 -0.019439973 ------------------------------------------------------------------- Cartesian Forces: Max 0.044547032 RMS 0.013835065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006206756 RMS 0.001943309 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 --- -0.02374 0.00235 0.00578 0.00617 0.00791 Eigenvalues --- 0.00828 0.00890 0.01004 0.01137 0.01215 Eigenvalues --- 0.01220 0.01257 0.01261 0.01346 0.01348 Eigenvalues --- 0.01539 0.01645 0.01844 0.01985 0.02051 Eigenvalues --- 0.03054 0.03374 0.03603 0.04385 0.05701 Eigenvalues --- 0.06396 0.06438 0.07696 0.19186 0.23764 Eigenvalues --- 0.24210 0.26568 0.26912 0.28933 0.29380 Eigenvalues --- 0.29486 0.31651 0.32021 0.32335 0.33780 Eigenvalues --- 0.39023 0.39096 Eigenvectors required to have negative eigenvalues: R21 R4 R6 R24 R10 1 0.29604 -0.29399 -0.21156 0.21040 -0.19000 R22 D90 D33 D3 D100 1 0.18836 -0.13026 -0.12979 -0.12621 -0.12566 RFO step: Lambda0=1.893137422D-06 Lambda=-2.11751290D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.01246644 RMS(Int)= 0.00057546 Iteration 2 RMS(Cart)= 0.00030825 RMS(Int)= 0.00047221 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00047221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02220 -0.00197 0.00000 -0.00233 -0.00165 2.02055 R2 2.02616 -0.00041 0.00000 0.00071 0.00090 2.02707 R3 2.60962 -0.00466 0.00000 -0.00427 -0.00444 2.60518 R4 4.11391 -0.00126 0.00000 -0.04975 -0.04976 4.06415 R5 4.37329 0.00270 0.00000 0.04752 0.04732 4.42061 R6 4.81598 0.00019 0.00000 -0.02003 -0.02028 4.79571 R7 5.03300 0.00033 0.00000 0.01997 0.01967 5.05267 R8 4.36314 0.00260 0.00000 0.04813 0.04787 4.41101 R9 4.80121 0.00516 0.00000 0.10288 0.10315 4.90436 R10 4.73303 0.00155 0.00000 0.00423 0.00402 4.73706 R11 2.03265 0.00023 0.00000 -0.00030 -0.00030 2.03236 R12 2.60850 -0.00438 0.00000 -0.00422 -0.00410 2.60441 R13 5.13622 -0.00192 0.00000 -0.01110 -0.01140 5.12482 R14 4.92242 0.00321 0.00000 0.06971 0.07017 4.99259 R15 5.21489 0.00398 0.00000 0.06331 0.06330 5.27819 R16 5.02413 0.00048 0.00000 0.02193 0.02166 5.04579 R17 4.78810 0.00527 0.00000 0.10289 0.10316 4.89126 R18 2.02728 0.00000 0.00000 0.00099 0.00119 2.02847 R19 2.02244 -0.00188 0.00000 -0.00222 -0.00148 2.02096 R20 5.12587 -0.00175 0.00000 -0.00884 -0.00911 5.11676 R21 4.10981 -0.00136 0.00000 -0.04663 -0.04662 4.06318 R22 4.71654 0.00164 0.00000 0.00937 0.00914 4.72567 R23 4.37027 0.00246 0.00000 0.04736 0.04712 4.41739 R24 4.80247 0.00025 0.00000 -0.01528 -0.01554 4.78693 R25 4.90418 0.00336 0.00000 0.07059 0.07105 4.97523 R26 4.37647 0.00260 0.00000 0.04748 0.04729 4.42376 R27 2.02239 -0.00191 0.00000 -0.00226 -0.00147 2.02092 R28 2.02735 -0.00004 0.00000 0.00103 0.00123 2.02858 R29 2.60948 -0.00479 0.00000 -0.00434 -0.00421 2.60527 R30 2.03265 0.00023 0.00000 -0.00029 -0.00029 2.03236 R31 2.60857 -0.00427 0.00000 -0.00416 -0.00432 2.60425 R32 2.02610 -0.00039 0.00000 0.00066 0.00086 2.02695 R33 2.02229 -0.00193 0.00000 -0.00229 -0.00166 2.02063 A1 2.04845 -0.00091 0.00000 -0.00249 -0.00434 2.04411 A2 2.11629 0.00134 0.00000 -0.00324 -0.00533 2.11096 A3 1.92552 0.00155 0.00000 0.04627 0.04617 1.97169 A4 1.22643 0.00190 0.00000 0.04798 0.04826 1.27470 A5 2.11364 -0.00094 0.00000 -0.00408 -0.00520 2.10844 A6 1.38686 0.00154 0.00000 0.03176 0.03185 1.41870 A7 1.44158 0.00150 0.00000 0.02111 0.02129 1.46288 A8 2.19584 0.00044 0.00000 0.02329 0.02311 2.21896 A9 2.12436 0.00091 0.00000 0.01806 0.01813 2.14248 A10 0.76562 -0.00089 0.00000 -0.00182 -0.00207 0.76355 A11 0.88011 -0.00117 0.00000 -0.00774 -0.00814 0.87197 A12 0.84563 -0.00130 0.00000 -0.00226 -0.00245 0.84318 A13 2.06284 0.00072 0.00000 0.00441 0.00425 2.06709 A14 2.15533 -0.00171 0.00000 -0.01155 -0.01255 2.14278 A15 1.76033 -0.00202 0.00000 -0.01920 -0.01938 1.74096 A16 1.99795 -0.00248 0.00000 -0.03188 -0.03206 1.96589 A17 2.06366 0.00084 0.00000 0.00432 0.00400 2.06767 A18 1.94855 0.00005 0.00000 -0.00273 -0.00277 1.94578 A19 1.54610 0.00038 0.00000 -0.00190 -0.00166 1.54444 A20 2.21058 -0.00072 0.00000 -0.01085 -0.01090 2.19969 A21 1.95112 -0.00006 0.00000 -0.00479 -0.00483 1.94629 A22 1.53882 0.00048 0.00000 -0.00111 -0.00090 1.53791 A23 1.79236 -0.00277 0.00000 -0.02874 -0.02898 1.76338 A24 2.03338 -0.00312 0.00000 -0.04150 -0.04176 1.99162 A25 0.93860 -0.00207 0.00000 -0.00575 -0.00599 0.93261 A26 1.08236 -0.00241 0.00000 -0.01653 -0.01673 1.06563 A27 0.82032 -0.00148 0.00000 -0.01299 -0.01329 0.80703 A28 1.08347 -0.00232 0.00000 -0.01682 -0.01705 1.06642 A29 1.03979 -0.00254 0.00000 -0.02851 -0.02845 1.01134 A30 0.82862 -0.00169 0.00000 -0.01592 -0.01608 0.81254 A31 2.11291 -0.00102 0.00000 -0.00437 -0.00542 2.10749 A32 2.12024 0.00170 0.00000 -0.00163 -0.00418 2.11606 A33 2.08541 0.00166 0.00000 0.02848 0.02852 2.11393 A34 2.04554 -0.00120 0.00000 -0.00350 -0.00495 2.04059 A35 2.22416 0.00005 0.00000 0.01447 0.01422 2.23838 A36 1.46948 0.00088 0.00000 0.01126 0.01137 1.48085 A37 1.43284 0.00085 0.00000 0.01877 0.01888 1.45172 A38 1.23189 0.00203 0.00000 0.04868 0.04888 1.28076 A39 1.93559 0.00163 0.00000 0.04441 0.04431 1.97990 A40 0.84364 -0.00108 0.00000 -0.00135 -0.00158 0.84206 A41 0.86661 -0.00088 0.00000 -0.00393 -0.00437 0.86223 A42 0.77730 -0.00105 0.00000 -0.00525 -0.00550 0.77180 A43 0.77603 -0.00107 0.00000 -0.00471 -0.00498 0.77105 A44 0.86587 -0.00093 0.00000 -0.00365 -0.00411 0.86176 A45 1.93167 0.00160 0.00000 0.04607 0.04595 1.97762 A46 1.43244 0.00079 0.00000 0.01805 0.01817 1.45062 A47 0.84132 -0.00115 0.00000 -0.00084 -0.00108 0.84024 A48 1.22426 0.00202 0.00000 0.05016 0.05035 1.27461 A49 1.48066 0.00082 0.00000 0.00975 0.00986 1.49052 A50 2.08548 0.00167 0.00000 0.02942 0.02948 2.11495 A51 2.22828 -0.00008 0.00000 0.01366 0.01341 2.24169 A52 2.04578 -0.00123 0.00000 -0.00367 -0.00512 2.04066 A53 2.12035 0.00179 0.00000 -0.00164 -0.00426 2.11609 A54 2.11211 -0.00110 0.00000 -0.00474 -0.00579 2.10631 A55 0.93886 -0.00208 0.00000 -0.00581 -0.00605 0.93281 A56 1.08437 -0.00232 0.00000 -0.01673 -0.01696 1.06741 A57 1.95612 -0.00006 0.00000 -0.00516 -0.00521 1.95091 A58 1.75683 -0.00207 0.00000 -0.01836 -0.01853 1.73829 A59 0.82793 -0.00174 0.00000 -0.01593 -0.01610 0.81183 A60 1.08252 -0.00242 0.00000 -0.01683 -0.01703 1.06550 A61 1.04060 -0.00255 0.00000 -0.02867 -0.02861 1.01199 A62 1.54481 0.00046 0.00000 -0.00173 -0.00151 1.54331 A63 1.99865 -0.00255 0.00000 -0.03152 -0.03171 1.96694 A64 0.82144 -0.00143 0.00000 -0.01305 -0.01334 0.80809 A65 2.20944 -0.00071 0.00000 -0.01073 -0.01078 2.19866 A66 1.79661 -0.00272 0.00000 -0.02976 -0.03000 1.76661 A67 1.94186 0.00006 0.00000 -0.00221 -0.00225 1.93961 A68 2.03419 -0.00306 0.00000 -0.04216 -0.04241 1.99178 A69 1.53829 0.00040 0.00000 -0.00117 -0.00095 1.53734 A70 2.06372 0.00086 0.00000 0.00445 0.00414 2.06786 A71 2.15522 -0.00171 0.00000 -0.01156 -0.01255 2.14267 A72 2.06287 0.00069 0.00000 0.00427 0.00410 2.06697 A73 0.84762 -0.00121 0.00000 -0.00275 -0.00294 0.84469 A74 0.88084 -0.00111 0.00000 -0.00798 -0.00838 0.87246 A75 2.18989 0.00059 0.00000 0.02427 0.02410 2.21399 A76 0.76689 -0.00087 0.00000 -0.00238 -0.00262 0.76427 A77 2.12329 0.00090 0.00000 0.01725 0.01731 2.14060 A78 1.42915 0.00157 0.00000 0.02274 0.02292 1.45206 A79 1.23607 0.00190 0.00000 0.04624 0.04652 1.28259 A80 1.38562 0.00161 0.00000 0.03258 0.03266 1.41828 A81 1.93184 0.00156 0.00000 0.04425 0.04416 1.97600 A82 2.11451 -0.00086 0.00000 -0.00369 -0.00480 2.10971 A83 2.11622 0.00124 0.00000 -0.00326 -0.00528 2.11094 A84 2.04813 -0.00087 0.00000 -0.00228 -0.00412 2.04401 D1 3.08874 -0.00295 0.00000 -0.05355 -0.05345 3.03528 D2 -0.10980 -0.00609 0.00000 -0.11270 -0.11240 -0.22220 D3 -1.06304 -0.00415 0.00000 -0.07159 -0.07166 -1.13470 D4 -1.41808 -0.00352 0.00000 -0.07290 -0.07264 -1.49072 D5 0.05509 0.00283 0.00000 0.05657 0.05650 0.11160 D6 3.13974 -0.00030 0.00000 -0.00258 -0.00244 3.13730 D7 2.18650 0.00164 0.00000 0.03853 0.03830 2.22480 D8 1.83146 0.00226 0.00000 0.03722 0.03732 1.86878 D9 -1.71292 0.00078 0.00000 0.01697 0.01704 -1.69588 D10 1.37173 -0.00236 0.00000 -0.04217 -0.04190 1.32983 D11 0.41848 -0.00042 0.00000 -0.00107 -0.00116 0.41732 D12 0.06344 0.00021 0.00000 -0.00237 -0.00214 0.06130 D13 -2.54840 -0.00041 0.00000 -0.00537 -0.00520 -2.55361 D14 -2.99452 -0.00072 0.00000 -0.01188 -0.01147 -3.00599 D15 1.97485 0.00003 0.00000 -0.00443 -0.00423 1.97062 D16 -2.10011 -0.00050 0.00000 -0.01387 -0.01370 -2.11382 D17 -2.07269 -0.00026 0.00000 0.00444 0.00426 -2.06843 D18 -2.51880 -0.00056 0.00000 -0.00206 -0.00200 -2.52080 D19 2.45057 0.00019 0.00000 0.00538 0.00524 2.45580 D20 -1.62439 -0.00034 0.00000 -0.00406 -0.00424 -1.62863 D21 -3.09979 -0.00020 0.00000 0.00187 0.00174 -3.09805 D22 2.73728 -0.00050 0.00000 -0.00463 -0.00452 2.73276 D23 1.42347 0.00025 0.00000 0.00281 0.00272 1.42618 D24 -2.65149 -0.00028 0.00000 -0.00663 -0.00676 -2.65825 D25 -1.98395 -0.00072 0.00000 -0.01717 -0.01745 -2.00140 D26 -3.13800 0.00012 0.00000 0.00259 0.00245 -3.13555 D27 0.10820 0.00618 0.00000 0.11298 0.11269 0.22089 D28 -1.36081 0.00180 0.00000 0.03575 0.03542 -1.32540 D29 -0.05337 -0.00303 0.00000 -0.05658 -0.05651 -0.10988 D30 -3.09036 0.00304 0.00000 0.05381 0.05374 -3.03662 D31 1.72381 -0.00134 0.00000 -0.02341 -0.02354 1.70027 D32 -2.20670 -0.00143 0.00000 -0.03299 -0.03284 -2.23954 D33 1.03950 0.00464 0.00000 0.07741 0.07740 1.11690 D34 -0.42951 0.00026 0.00000 0.00018 0.00013 -0.42939 D35 -1.86294 -0.00196 0.00000 -0.02891 -0.02915 -1.89209 D36 1.38326 0.00410 0.00000 0.08148 0.08109 1.46435 D37 -0.08575 -0.00027 0.00000 0.00426 0.00382 -0.08193 D38 2.45981 0.00004 0.00000 0.00342 0.00333 2.46314 D39 1.40838 0.00051 0.00000 0.00773 0.00768 1.41606 D40 1.97679 0.00005 0.00000 -0.00330 -0.00319 1.97360 D41 -1.59502 -0.00077 0.00000 -0.01231 -0.01238 -1.60741 D42 -2.64645 -0.00030 0.00000 -0.00799 -0.00803 -2.65449 D43 -2.07804 -0.00076 0.00000 -0.01902 -0.01890 -2.09694 D44 -2.04672 -0.00059 0.00000 -0.00227 -0.00245 -2.04917 D45 -3.09815 -0.00013 0.00000 0.00204 0.00190 -3.09625 D46 -2.52974 -0.00058 0.00000 -0.00899 -0.00896 -2.53871 D47 -2.50506 -0.00071 0.00000 -0.00524 -0.00519 -2.51026 D48 2.72669 -0.00025 0.00000 -0.00093 -0.00084 2.72585 D49 -2.98809 -0.00070 0.00000 -0.01195 -0.01171 -2.99979 D50 -1.02531 0.00076 0.00000 0.03245 0.03197 -0.99335 D51 2.39149 0.00087 0.00000 0.01342 0.01320 2.40468 D52 -2.40436 -0.00053 0.00000 -0.00795 -0.00787 -2.41223 D53 -3.13304 -0.00005 0.00000 -0.00072 -0.00072 -3.13376 D54 1.64791 0.00146 0.00000 0.02192 0.02162 1.66953 D55 3.13524 0.00006 0.00000 0.00055 0.00055 3.13579 D56 2.40657 0.00054 0.00000 0.00778 0.00770 2.41427 D57 3.13428 0.00007 0.00000 0.00074 0.00074 3.13502 D58 -1.66157 -0.00133 0.00000 -0.02063 -0.02033 -1.68190 D59 -2.39024 -0.00085 0.00000 -0.01340 -0.01318 -2.40342 D60 2.64988 0.00018 0.00000 0.00646 0.00658 2.65646 D61 1.62224 0.00029 0.00000 0.00436 0.00452 1.62675 D62 2.11472 0.00042 0.00000 0.01328 0.01311 2.12782 D63 -1.42554 -0.00028 0.00000 -0.00306 -0.00296 -1.42851 D64 -2.45318 -0.00017 0.00000 -0.00516 -0.00503 -2.45821 D65 -1.96071 -0.00004 0.00000 0.00376 0.00356 -1.95714 D66 3.08596 0.00016 0.00000 -0.00131 -0.00117 3.08479 D67 2.05832 0.00026 0.00000 -0.00341 -0.00323 2.05509 D68 2.55080 0.00039 0.00000 0.00551 0.00536 2.55616 D69 -2.75195 0.00047 0.00000 0.00538 0.00527 -2.74667 D70 2.50360 0.00057 0.00000 0.00328 0.00321 2.50681 D71 2.99608 0.00070 0.00000 0.01221 0.01180 3.00788 D72 2.53235 0.00057 0.00000 0.00909 0.00908 2.54143 D73 2.98958 0.00069 0.00000 0.01234 0.01210 3.00168 D74 2.09251 0.00068 0.00000 0.01840 0.01828 2.11078 D75 -1.96335 -0.00005 0.00000 0.00266 0.00256 -1.96079 D76 3.08399 0.00009 0.00000 -0.00137 -0.00122 3.08277 D77 -2.74196 0.00022 0.00000 0.00189 0.00179 -2.74017 D78 2.64415 0.00021 0.00000 0.00794 0.00798 2.65212 D79 -1.41171 -0.00052 0.00000 -0.00779 -0.00774 -1.41946 D80 2.03225 0.00059 0.00000 0.00332 0.00350 2.03574 D81 2.48948 0.00072 0.00000 0.00658 0.00651 2.49599 D82 1.59240 0.00071 0.00000 0.01263 0.01269 1.60510 D83 -2.46345 -0.00002 0.00000 -0.00310 -0.00303 -2.46648 D84 -1.99625 -0.00070 0.00000 -0.01612 -0.01639 -2.01264 D85 -1.01349 0.00076 0.00000 0.03074 0.03027 -0.98322 D86 0.41156 -0.00021 0.00000 0.00078 0.00088 0.41244 D87 0.06347 0.00036 0.00000 -0.00245 -0.00202 0.06144 D88 -1.73649 0.00133 0.00000 0.02440 0.02455 -1.71194 D89 1.34788 -0.00181 0.00000 -0.03484 -0.03448 1.31340 D90 -1.04782 -0.00461 0.00000 -0.07862 -0.07860 -1.12642 D91 -1.39591 -0.00404 0.00000 -0.08186 -0.08150 -1.47741 D92 3.08732 -0.00307 0.00000 -0.05501 -0.05492 3.03239 D93 -0.11150 -0.00621 0.00000 -0.11425 -0.11395 -0.22545 D94 2.20349 0.00137 0.00000 0.03261 0.03247 2.23597 D95 1.85540 0.00194 0.00000 0.02937 0.02957 1.88497 D96 0.05544 0.00291 0.00000 0.05622 0.05615 0.11159 D97 3.13981 -0.00023 0.00000 -0.00302 -0.00288 3.13693 D98 -0.43736 0.00048 0.00000 0.00219 0.00232 -0.43505 D99 -2.18802 -0.00171 0.00000 -0.03903 -0.03880 -2.22683 D100 1.05606 0.00417 0.00000 0.07019 0.07027 1.12633 D101 -0.08673 -0.00011 0.00000 0.00434 0.00410 -0.08263 D102 -1.83739 -0.00230 0.00000 -0.03688 -0.03702 -1.87441 D103 1.40669 0.00357 0.00000 0.07234 0.07205 1.47875 D104 -1.38665 0.00236 0.00000 0.04342 0.04318 -1.34347 D105 -3.13731 0.00018 0.00000 0.00221 0.00206 -3.13525 D106 0.10678 0.00605 0.00000 0.11142 0.11112 0.21790 D107 1.69775 -0.00077 0.00000 -0.01579 -0.01582 1.68192 D108 -0.05291 -0.00296 0.00000 -0.05700 -0.05694 -0.10986 D109 -3.09201 0.00292 0.00000 0.05222 0.05213 -3.03989 Item Value Threshold Converged? Maximum Force 0.006207 0.000450 NO RMS Force 0.001943 0.000300 NO Maximum Displacement 0.080267 0.001800 NO RMS Displacement 0.012551 0.001200 NO Predicted change in Energy=-1.133365D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228215 -0.247070 -0.295667 2 1 0 1.283285 -1.310146 -0.195250 3 1 0 2.150792 0.297565 -0.242187 4 6 0 0.016912 0.408679 -0.238415 5 1 0 0.016014 1.484140 -0.244190 6 6 0 -1.191850 -0.249668 -0.308338 7 1 0 -2.116303 0.294237 -0.266037 8 1 0 -1.250806 -1.312977 -0.210281 9 6 0 1.281540 -0.595250 -2.417282 10 1 0 1.347594 0.467172 -2.520046 11 1 0 2.202072 -1.145845 -2.459951 12 6 0 0.068405 -1.246411 -2.487730 13 1 0 0.062461 -2.321851 -2.481016 14 6 0 -1.138384 -0.583296 -2.431767 15 1 0 -2.064953 -1.121155 -2.483606 16 1 0 -1.186314 0.480470 -2.528960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069227 0.000000 3 H 1.072677 1.827432 0.000000 4 C 1.378601 2.135398 2.136774 0.000000 5 H 2.114042 3.068617 2.442384 1.075477 0.000000 6 C 2.420099 2.695124 3.387785 1.378192 2.114034 7 H 3.388170 3.759821 4.267163 2.136461 2.441950 8 H 2.699814 2.534137 3.763739 2.138224 3.070806 9 C 2.150657 2.334204 2.506742 2.711941 3.263090 10 H 2.339285 2.927058 2.421267 2.641964 2.826102 11 H 2.537778 2.449497 2.646609 3.482340 4.074957 12 C 2.673758 2.595276 3.429673 2.793098 3.534421 13 H 3.231013 2.781848 4.029245 3.533713 4.414874 14 C 3.205739 3.375618 4.048315 2.670116 3.223728 15 H 4.049205 4.059924 4.980886 3.422782 4.016587 16 H 3.368511 3.840759 4.049575 2.588341 2.770040 6 7 8 9 10 6 C 0.000000 7 H 1.073423 0.000000 8 H 1.069447 1.826289 0.000000 9 C 3.268750 4.118783 3.434932 0.000000 10 H 3.443005 4.136308 3.905845 1.069422 0.000000 11 H 4.117193 5.053262 4.124477 1.073478 1.826354 12 C 2.707672 3.475984 2.632778 1.378647 2.138629 13 H 3.253885 4.061657 2.810468 2.114560 3.071113 14 C 2.150144 2.533136 2.340956 2.419996 2.700252 15 H 2.500718 2.631270 2.422320 3.388213 3.764251 16 H 2.337584 2.453647 2.932044 2.694429 2.533959 11 12 13 14 15 11 H 0.000000 12 C 2.136216 0.000000 13 H 2.441591 1.075477 0.000000 14 C 3.387610 1.378112 2.113535 0.000000 15 H 4.267162 2.137036 2.442861 1.072618 0.000000 16 H 3.759099 2.134980 3.068345 1.069271 1.827366 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673757 1.428430 -0.276871 2 1 0 0.329319 1.387711 -1.288282 3 1 0 0.677594 2.389243 0.200055 4 6 0 1.318375 0.353090 0.296410 5 1 0 1.735568 0.471336 1.280595 6 6 0 1.335150 -0.899539 -0.278093 7 1 0 1.842941 -1.715711 0.199660 8 1 0 1.020285 -1.050405 -1.288942 9 6 0 -1.337690 0.900173 0.271171 10 1 0 -1.029276 1.056558 1.283144 11 1 0 -1.847338 1.711735 -0.212546 12 6 0 -1.317339 -0.355984 -0.296565 13 1 0 -1.731795 -0.480560 -1.281125 14 6 0 -0.672216 -1.426491 0.283976 15 1 0 -0.670845 -2.389961 -0.187441 16 1 0 -0.326669 -1.378017 1.294712 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5599731 3.9486053 2.4418882 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 231.1633530383 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) = -231.602144961 A.U. after 14 cycles Convg = 0.4963D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002695353 -0.001384785 -0.022475408 2 1 0.001392824 0.001126952 0.015358226 3 1 0.000433162 -0.000973264 0.005211515 4 6 0.001377034 0.000068839 0.034417334 5 1 -0.000133580 0.000151346 -0.001339368 6 6 0.005321266 -0.001450176 -0.023905419 7 1 -0.000100372 -0.001092177 0.003681212 8 1 -0.000954853 0.001049336 0.014848955 9 6 -0.005621060 0.001696648 0.023569797 10 1 0.000916117 -0.001084963 -0.014831949 11 1 0.000122770 0.001175918 -0.003416275 12 6 -0.000750789 -0.000074831 -0.034443690 13 1 0.000157013 -0.000152173 0.001334189 14 6 0.002375971 0.001155192 0.022818375 15 1 -0.000413764 0.000886578 -0.005539575 16 1 -0.001426386 -0.001098440 -0.015287919 ------------------------------------------------------------------- Cartesian Forces: Max 0.034443690 RMS 0.010819785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004823704 RMS 0.001393480 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 --- -0.02369 0.00235 0.00617 0.00635 0.00790 Eigenvalues --- 0.00826 0.00885 0.01003 0.01136 0.01214 Eigenvalues --- 0.01237 0.01254 0.01259 0.01346 0.01353 Eigenvalues --- 0.01535 0.01643 0.01840 0.01981 0.02046 Eigenvalues --- 0.03048 0.03368 0.03598 0.04388 0.05670 Eigenvalues --- 0.06355 0.06389 0.07636 0.19136 0.23725 Eigenvalues --- 0.24159 0.26555 0.26859 0.28896 0.29312 Eigenvalues --- 0.29421 0.31617 0.31999 0.32289 0.33782 Eigenvalues --- 0.39024 0.39094 Eigenvectors required to have negative eigenvalues: R21 R4 R6 R24 R10 1 0.29729 -0.29558 -0.21222 0.21094 -0.19050 R22 D90 D33 D3 D100 1 0.18889 -0.12889 -0.12802 -0.12492 -0.12399 RFO step: Lambda0=6.197823881D-08 Lambda=-1.55333351D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.629 Iteration 1 RMS(Cart)= 0.01192711 RMS(Int)= 0.00062266 Iteration 2 RMS(Cart)= 0.00032585 RMS(Int)= 0.00050054 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00050054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02055 -0.00092 0.00000 0.00065 0.00139 2.02194 R2 2.02707 -0.00009 0.00000 0.00132 0.00154 2.02861 R3 2.60518 -0.00160 0.00000 0.00154 0.00133 2.60651 R4 4.06415 -0.00149 0.00000 -0.05654 -0.05670 4.00745 R5 4.42061 0.00199 0.00000 0.04411 0.04401 4.46462 R6 4.79571 -0.00036 0.00000 -0.02742 -0.02773 4.76798 R7 5.05267 0.00066 0.00000 0.01390 0.01355 5.06622 R8 4.41101 0.00198 0.00000 0.04504 0.04480 4.45581 R9 4.90436 0.00433 0.00000 0.10232 0.10268 5.00704 R10 4.73706 0.00070 0.00000 -0.00497 -0.00522 4.73183 R11 2.03236 0.00016 0.00000 -0.00025 -0.00025 2.03211 R12 2.60441 -0.00158 0.00000 0.00177 0.00183 2.60624 R13 5.12482 -0.00084 0.00000 -0.01356 -0.01396 5.11087 R14 4.99259 0.00291 0.00000 0.07192 0.07250 5.06509 R15 5.27819 0.00298 0.00000 0.05561 0.05568 5.33387 R16 5.04579 0.00073 0.00000 0.01473 0.01440 5.06019 R17 4.89126 0.00438 0.00000 0.10272 0.10307 4.99432 R18 2.02847 0.00005 0.00000 0.00112 0.00136 2.02984 R19 2.02096 -0.00089 0.00000 0.00065 0.00147 2.02243 R20 5.11676 -0.00076 0.00000 -0.01255 -0.01294 5.10382 R21 4.06318 -0.00152 0.00000 -0.05632 -0.05648 4.00671 R22 4.72567 0.00080 0.00000 -0.00157 -0.00185 4.72382 R23 4.41739 0.00191 0.00000 0.04350 0.04327 4.46066 R24 4.78693 -0.00028 0.00000 -0.02480 -0.02512 4.76181 R25 4.97523 0.00299 0.00000 0.07308 0.07366 5.04889 R26 4.42376 0.00194 0.00000 0.04333 0.04323 4.46700 R27 2.02092 -0.00092 0.00000 0.00062 0.00144 2.02235 R28 2.02858 0.00005 0.00000 0.00113 0.00137 2.02995 R29 2.60527 -0.00174 0.00000 0.00140 0.00145 2.60671 R30 2.03236 0.00016 0.00000 -0.00024 -0.00024 2.03211 R31 2.60425 -0.00145 0.00000 0.00192 0.00172 2.60598 R32 2.02695 -0.00009 0.00000 0.00129 0.00153 2.02848 R33 2.02063 -0.00088 0.00000 0.00067 0.00140 2.02203 A1 2.04411 -0.00061 0.00000 -0.00762 -0.00952 2.03458 A2 2.11096 0.00032 0.00000 -0.00748 -0.00960 2.10136 A3 1.97169 0.00154 0.00000 0.04822 0.04815 2.01984 A4 1.27470 0.00177 0.00000 0.04936 0.04968 1.32437 A5 2.10844 -0.00053 0.00000 -0.00487 -0.00595 2.10250 A6 1.41870 0.00126 0.00000 0.02990 0.03002 1.44872 A7 1.46288 0.00102 0.00000 0.01952 0.01969 1.48256 A8 2.21896 0.00066 0.00000 0.02330 0.02313 2.24209 A9 2.14248 0.00072 0.00000 0.01889 0.01898 2.16146 A10 0.76355 -0.00045 0.00000 -0.00142 -0.00171 0.76184 A11 0.87197 -0.00064 0.00000 -0.00644 -0.00688 0.86509 A12 0.84318 -0.00054 0.00000 0.00000 -0.00018 0.84299 A13 2.06709 0.00036 0.00000 0.00280 0.00259 2.06968 A14 2.14278 -0.00100 0.00000 -0.01114 -0.01217 2.13061 A15 1.74096 -0.00117 0.00000 -0.01745 -0.01766 1.72330 A16 1.96589 -0.00161 0.00000 -0.02999 -0.03025 1.93563 A17 2.06767 0.00040 0.00000 0.00235 0.00199 2.06966 A18 1.94578 -0.00006 0.00000 -0.00479 -0.00482 1.94096 A19 1.54444 0.00016 0.00000 -0.00374 -0.00347 1.54096 A20 2.19969 -0.00050 0.00000 -0.01242 -0.01248 2.18721 A21 1.94629 -0.00015 0.00000 -0.00672 -0.00675 1.93954 A22 1.53791 0.00019 0.00000 -0.00329 -0.00303 1.53488 A23 1.76338 -0.00169 0.00000 -0.02664 -0.02690 1.73648 A24 1.99162 -0.00209 0.00000 -0.03954 -0.03987 1.95175 A25 0.93261 -0.00088 0.00000 -0.00244 -0.00271 0.92990 A26 1.06563 -0.00122 0.00000 -0.01302 -0.01331 1.05232 A27 0.80703 -0.00086 0.00000 -0.01186 -0.01222 0.79482 A28 1.06642 -0.00119 0.00000 -0.01349 -0.01378 1.05264 A29 1.01134 -0.00145 0.00000 -0.02453 -0.02458 0.98676 A30 0.81254 -0.00097 0.00000 -0.01390 -0.01417 0.79838 A31 2.10749 -0.00059 0.00000 -0.00483 -0.00590 2.10160 A32 2.11606 0.00049 0.00000 -0.00776 -0.01037 2.10570 A33 2.11393 0.00127 0.00000 0.02886 0.02893 2.14287 A34 2.04059 -0.00074 0.00000 -0.00733 -0.00892 2.03167 A35 2.23838 0.00034 0.00000 0.01567 0.01544 2.25382 A36 1.48085 0.00056 0.00000 0.01079 0.01089 1.49174 A37 1.45172 0.00072 0.00000 0.01811 0.01826 1.46998 A38 1.28076 0.00183 0.00000 0.05049 0.05078 1.33155 A39 1.97990 0.00156 0.00000 0.04735 0.04733 2.02723 A40 0.84206 -0.00041 0.00000 0.00090 0.00068 0.84274 A41 0.86223 -0.00043 0.00000 -0.00255 -0.00302 0.85922 A42 0.77180 -0.00057 0.00000 -0.00434 -0.00463 0.76717 A43 0.77105 -0.00057 0.00000 -0.00411 -0.00440 0.76665 A44 0.86176 -0.00045 0.00000 -0.00255 -0.00302 0.85874 A45 1.97762 0.00155 0.00000 0.04785 0.04782 2.02544 A46 1.45062 0.00068 0.00000 0.01724 0.01738 1.46799 A47 0.84024 -0.00043 0.00000 0.00117 0.00095 0.84119 A48 1.27461 0.00184 0.00000 0.05115 0.05143 1.32604 A49 1.49052 0.00050 0.00000 0.00898 0.00907 1.49959 A50 2.11495 0.00129 0.00000 0.02911 0.02919 2.14415 A51 2.24169 0.00026 0.00000 0.01437 0.01414 2.25583 A52 2.04066 -0.00075 0.00000 -0.00760 -0.00912 2.03154 A53 2.11609 0.00052 0.00000 -0.00776 -0.01035 2.10574 A54 2.10631 -0.00062 0.00000 -0.00490 -0.00592 2.10039 A55 0.93281 -0.00088 0.00000 -0.00249 -0.00276 0.93005 A56 1.06741 -0.00120 0.00000 -0.01358 -0.01388 1.05353 A57 1.95091 -0.00016 0.00000 -0.00705 -0.00709 1.94382 A58 1.73829 -0.00118 0.00000 -0.01717 -0.01738 1.72092 A59 0.81183 -0.00099 0.00000 -0.01395 -0.01421 0.79762 A60 1.06550 -0.00123 0.00000 -0.01313 -0.01340 1.05209 A61 1.01199 -0.00145 0.00000 -0.02471 -0.02474 0.98725 A62 1.54331 0.00018 0.00000 -0.00373 -0.00347 1.53984 A63 1.96694 -0.00164 0.00000 -0.03015 -0.03042 1.93652 A64 0.80809 -0.00084 0.00000 -0.01189 -0.01225 0.79585 A65 2.19866 -0.00050 0.00000 -0.01226 -0.01232 2.18634 A66 1.76661 -0.00169 0.00000 -0.02703 -0.02728 1.73932 A67 1.93961 -0.00004 0.00000 -0.00424 -0.00426 1.93535 A68 1.99178 -0.00207 0.00000 -0.03962 -0.03994 1.95183 A69 1.53734 0.00018 0.00000 -0.00309 -0.00283 1.53451 A70 2.06786 0.00042 0.00000 0.00249 0.00213 2.06999 A71 2.14267 -0.00100 0.00000 -0.01111 -0.01213 2.13054 A72 2.06697 0.00034 0.00000 0.00262 0.00240 2.06938 A73 0.84469 -0.00051 0.00000 -0.00020 -0.00039 0.84429 A74 0.87246 -0.00061 0.00000 -0.00642 -0.00687 0.86559 A75 2.21399 0.00075 0.00000 0.02501 0.02486 2.23885 A76 0.76427 -0.00045 0.00000 -0.00164 -0.00192 0.76235 A77 2.14060 0.00071 0.00000 0.01878 0.01886 2.15946 A78 1.45206 0.00109 0.00000 0.02164 0.02182 1.47388 A79 1.28259 0.00175 0.00000 0.04837 0.04869 1.33129 A80 1.41828 0.00131 0.00000 0.03113 0.03126 1.44954 A81 1.97600 0.00153 0.00000 0.04731 0.04725 2.02324 A82 2.10971 -0.00050 0.00000 -0.00484 -0.00596 2.10375 A83 2.11094 0.00029 0.00000 -0.00749 -0.00962 2.10132 A84 2.04401 -0.00060 0.00000 -0.00728 -0.00926 2.03475 D1 3.03528 -0.00227 0.00000 -0.05259 -0.05238 2.98290 D2 -0.22220 -0.00473 0.00000 -0.11357 -0.11315 -0.33534 D3 -1.13470 -0.00313 0.00000 -0.07238 -0.07230 -1.20700 D4 -1.49072 -0.00285 0.00000 -0.07411 -0.07368 -1.56441 D5 0.11160 0.00227 0.00000 0.05748 0.05737 0.16897 D6 3.13730 -0.00019 0.00000 -0.00350 -0.00340 3.13391 D7 2.22480 0.00142 0.00000 0.03770 0.03745 2.26225 D8 1.86878 0.00169 0.00000 0.03596 0.03607 1.90484 D9 -1.69588 0.00070 0.00000 0.01926 0.01929 -1.67659 D10 1.32983 -0.00176 0.00000 -0.04173 -0.04148 1.28835 D11 0.41732 -0.00015 0.00000 -0.00053 -0.00063 0.41669 D12 0.06130 0.00012 0.00000 -0.00227 -0.00201 0.05928 D13 -2.55361 -0.00025 0.00000 -0.00443 -0.00426 -2.55787 D14 -3.00599 -0.00041 0.00000 -0.00995 -0.00949 -3.01548 D15 1.97062 -0.00007 0.00000 -0.00316 -0.00294 1.96768 D16 -2.11382 -0.00047 0.00000 -0.01415 -0.01397 -2.12779 D17 -2.06843 -0.00007 0.00000 0.00326 0.00300 -2.06542 D18 -2.52080 -0.00023 0.00000 -0.00227 -0.00223 -2.52303 D19 2.45580 0.00011 0.00000 0.00453 0.00432 2.46012 D20 -1.62863 -0.00029 0.00000 -0.00647 -0.00671 -1.63534 D21 -3.09805 -0.00001 0.00000 0.00183 0.00168 -3.09636 D22 2.73276 -0.00017 0.00000 -0.00369 -0.00355 2.72921 D23 1.42618 0.00017 0.00000 0.00310 0.00300 1.42918 D24 -2.65825 -0.00023 0.00000 -0.00790 -0.00803 -2.66628 D25 -2.00140 -0.00063 0.00000 -0.01487 -0.01514 -2.01654 D26 -3.13555 0.00007 0.00000 0.00263 0.00252 -3.13303 D27 0.22089 0.00481 0.00000 0.11452 0.11401 0.33490 D28 -1.32540 0.00137 0.00000 0.03588 0.03556 -1.28983 D29 -0.10988 -0.00240 0.00000 -0.05834 -0.05821 -0.16809 D30 -3.03662 0.00234 0.00000 0.05354 0.05328 -2.98335 D31 1.70027 -0.00109 0.00000 -0.02509 -0.02517 1.67511 D32 -2.23954 -0.00126 0.00000 -0.03329 -0.03314 -2.27268 D33 1.11690 0.00348 0.00000 0.07859 0.07835 1.19525 D34 -0.42939 0.00004 0.00000 -0.00004 -0.00009 -0.42948 D35 -1.89209 -0.00148 0.00000 -0.02920 -0.02944 -1.92153 D36 1.46435 0.00326 0.00000 0.08269 0.08205 1.54640 D37 -0.08193 -0.00017 0.00000 0.00405 0.00361 -0.07833 D38 2.46314 0.00001 0.00000 0.00258 0.00243 2.46557 D39 1.41606 0.00038 0.00000 0.00760 0.00754 1.42360 D40 1.97360 -0.00005 0.00000 -0.00260 -0.00249 1.97111 D41 -1.60741 -0.00062 0.00000 -0.01415 -0.01429 -1.62170 D42 -2.65449 -0.00025 0.00000 -0.00913 -0.00918 -2.66367 D43 -2.09694 -0.00067 0.00000 -0.01933 -0.01921 -2.11615 D44 -2.04917 -0.00036 0.00000 -0.00333 -0.00355 -2.05273 D45 -3.09625 0.00001 0.00000 0.00170 0.00155 -3.09470 D46 -2.53871 -0.00041 0.00000 -0.00851 -0.00847 -2.54718 D47 -2.51026 -0.00039 0.00000 -0.00558 -0.00554 -2.51580 D48 2.72585 -0.00002 0.00000 -0.00055 -0.00043 2.72542 D49 -2.99979 -0.00044 0.00000 -0.01076 -0.01045 -3.01025 D50 -0.99335 0.00086 0.00000 0.03148 0.03108 -0.96227 D51 2.40468 0.00050 0.00000 0.01121 0.01099 2.41567 D52 -2.41223 -0.00029 0.00000 -0.00678 -0.00668 -2.41891 D53 -3.13376 -0.00003 0.00000 -0.00064 -0.00064 -3.13440 D54 1.66953 0.00082 0.00000 0.01846 0.01813 1.68766 D55 3.13579 0.00003 0.00000 0.00047 0.00047 3.13626 D56 2.41427 0.00029 0.00000 0.00660 0.00650 2.42077 D57 3.13502 0.00004 0.00000 0.00068 0.00068 3.13569 D58 -1.68190 -0.00075 0.00000 -0.01731 -0.01699 -1.69888 D59 -2.40342 -0.00049 0.00000 -0.01117 -0.01095 -2.41438 D60 2.65646 0.00018 0.00000 0.00755 0.00769 2.66415 D61 1.62675 0.00027 0.00000 0.00636 0.00659 1.63335 D62 2.12782 0.00042 0.00000 0.01307 0.01289 2.14071 D63 -1.42851 -0.00018 0.00000 -0.00315 -0.00304 -1.43155 D64 -2.45821 -0.00010 0.00000 -0.00434 -0.00414 -2.46235 D65 -1.95714 0.00006 0.00000 0.00237 0.00216 -1.95499 D66 3.08479 0.00001 0.00000 -0.00099 -0.00084 3.08395 D67 2.05509 0.00009 0.00000 -0.00218 -0.00194 2.05315 D68 2.55616 0.00025 0.00000 0.00453 0.00436 2.56052 D69 -2.74667 0.00017 0.00000 0.00449 0.00435 -2.74232 D70 2.50681 0.00025 0.00000 0.00330 0.00326 2.51007 D71 3.00788 0.00041 0.00000 0.01001 0.00955 3.01743 D72 2.54143 0.00042 0.00000 0.00861 0.00858 2.55001 D73 3.00168 0.00044 0.00000 0.01092 0.01062 3.01230 D74 2.11078 0.00063 0.00000 0.01827 0.01816 2.12894 D75 -1.96079 0.00004 0.00000 0.00195 0.00183 -1.95896 D76 3.08277 0.00000 0.00000 -0.00077 -0.00062 3.08215 D77 -2.74017 0.00002 0.00000 0.00154 0.00141 -2.73876 D78 2.65212 0.00021 0.00000 0.00889 0.00895 2.66107 D79 -1.41946 -0.00038 0.00000 -0.00743 -0.00737 -1.42682 D80 2.03574 0.00038 0.00000 0.00446 0.00468 2.04043 D81 2.49599 0.00041 0.00000 0.00677 0.00672 2.50271 D82 1.60510 0.00059 0.00000 0.01412 0.01426 1.61936 D83 -2.46648 0.00001 0.00000 -0.00220 -0.00206 -2.46854 D84 -2.01264 -0.00061 0.00000 -0.01401 -0.01428 -2.02693 D85 -0.98322 0.00084 0.00000 0.03055 0.03015 -0.95308 D86 0.41244 0.00001 0.00000 0.00128 0.00136 0.41379 D87 0.06144 0.00024 0.00000 -0.00230 -0.00186 0.05958 D88 -1.71194 0.00111 0.00000 0.02581 0.02591 -1.68603 D89 1.31340 -0.00135 0.00000 -0.03514 -0.03480 1.27860 D90 -1.12642 -0.00346 0.00000 -0.07818 -0.07794 -1.20436 D91 -1.47741 -0.00323 0.00000 -0.08176 -0.08116 -1.55857 D92 3.03239 -0.00236 0.00000 -0.05366 -0.05339 2.97901 D93 -0.22545 -0.00482 0.00000 -0.11460 -0.11409 -0.33955 D94 2.23597 0.00122 0.00000 0.03241 0.03226 2.26823 D95 1.88497 0.00145 0.00000 0.02883 0.02905 1.91402 D96 0.11159 0.00232 0.00000 0.05694 0.05682 0.16841 D97 3.13693 -0.00014 0.00000 -0.00401 -0.00389 3.13304 D98 -0.43505 0.00021 0.00000 0.00190 0.00203 -0.43301 D99 -2.22683 -0.00147 0.00000 -0.03896 -0.03871 -2.26553 D100 1.12633 0.00314 0.00000 0.07251 0.07244 1.19877 D101 -0.08263 -0.00005 0.00000 0.00420 0.00394 -0.07868 D102 -1.87441 -0.00173 0.00000 -0.03666 -0.03680 -1.91120 D103 1.47875 0.00288 0.00000 0.07481 0.07435 1.55310 D104 -1.34347 0.00178 0.00000 0.04273 0.04250 -1.30097 D105 -3.13525 0.00010 0.00000 0.00186 0.00176 -3.13349 D106 0.21790 0.00471 0.00000 0.11334 0.11291 0.33081 D107 1.68192 -0.00067 0.00000 -0.01820 -0.01820 1.66372 D108 -0.10986 -0.00235 0.00000 -0.05906 -0.05894 -0.16880 D109 -3.03989 0.00225 0.00000 0.05241 0.05220 -2.98768 Item Value Threshold Converged? Maximum Force 0.004824 0.000450 NO RMS Force 0.001393 0.000300 NO Maximum Displacement 0.078791 0.001800 NO RMS Displacement 0.012018 0.001200 NO Predicted change in Energy=-8.534337D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.229773 -0.250679 -0.306596 2 1 0 1.281716 -1.308368 -0.153556 3 1 0 2.152649 0.291905 -0.227305 4 6 0 0.021311 0.408563 -0.220005 5 1 0 0.019899 1.483854 -0.230850 6 6 0 -1.183629 -0.253953 -0.326215 7 1 0 -2.109234 0.287338 -0.262601 8 1 0 -1.239636 -1.311984 -0.175182 9 6 0 1.273133 -0.590250 -2.399437 10 1 0 1.335844 0.466690 -2.555129 11 1 0 2.195166 -1.137805 -2.462305 12 6 0 0.064404 -1.246275 -2.506160 13 1 0 0.059486 -2.321549 -2.494508 14 6 0 -1.140163 -0.580372 -2.420745 15 1 0 -2.066631 -1.116697 -2.499846 16 1 0 -1.185407 0.478174 -2.570285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069965 0.000000 3 H 1.073492 1.823414 0.000000 4 C 1.379304 2.130936 2.134541 0.000000 5 H 2.116161 3.065071 2.443231 1.075347 0.000000 6 C 2.413484 2.686918 3.382085 1.379162 2.116021 7 H 3.382360 3.749228 4.262031 2.134415 2.442512 8 H 2.691025 2.521447 3.752702 2.133606 3.066959 9 C 2.120654 2.357912 2.503978 2.704553 3.251964 10 H 2.362577 2.986856 2.473153 2.680332 2.858077 11 H 2.523105 2.488735 2.653508 3.484940 4.072379 12 C 2.680928 2.649613 3.452527 2.822561 3.554240 13 H 3.231878 2.828505 4.043722 3.553636 4.427957 14 C 3.192948 3.396414 4.051501 2.677736 3.225277 15 H 4.052976 4.093073 4.995091 3.447259 4.032966 16 H 3.389485 3.888317 4.082508 2.642883 2.817288 6 7 8 9 10 6 C 0.000000 7 H 1.074144 0.000000 8 H 1.070223 1.822546 0.000000 9 C 3.232186 4.095928 3.432523 0.000000 10 H 3.440223 4.142030 3.932038 1.070184 0.000000 11 H 4.093938 5.039601 4.130270 1.074204 1.822485 12 C 2.700825 3.479975 2.671759 1.379414 2.133824 13 H 3.243730 4.060916 2.843626 2.116453 3.067090 14 C 2.120259 2.519842 2.363833 2.413410 2.691656 15 H 2.499738 2.641665 2.475100 3.382492 3.753267 16 H 2.360480 2.493046 2.990673 2.686101 2.521324 11 12 13 14 15 11 H 0.000000 12 C 2.133971 0.000000 13 H 2.442011 1.075348 0.000000 14 C 3.381845 1.379024 2.115726 0.000000 15 H 4.262015 2.134981 2.443782 1.073427 0.000000 16 H 3.748509 2.130696 3.064955 1.070013 1.823494 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815882 1.345919 -0.270361 2 1 0 0.522303 1.350961 -1.299249 3 1 0 0.946114 2.303735 0.196559 4 6 0 1.364022 0.212750 0.293507 5 1 0 1.784050 0.281093 1.281068 6 6 0 1.209906 -1.035182 -0.273064 7 1 0 1.641828 -1.901129 0.193159 8 1 0 0.932855 -1.136836 -1.301795 9 6 0 -1.212063 1.035964 0.266797 10 1 0 -0.940792 1.143418 1.296437 11 1 0 -1.645205 1.898094 -0.205468 12 6 0 -1.363401 -0.215350 -0.293644 13 1 0 -1.781612 -0.289802 -1.281536 14 6 0 -0.814325 -1.344425 0.276803 15 1 0 -0.941271 -2.305334 -0.184483 16 1 0 -0.518398 -1.342258 1.305079 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5778321 3.9550761 2.4479190 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 231.2782678205 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) = -231.610580997 A.U. after 12 cycles Convg = 0.8834D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000990398 -0.001514567 -0.016807520 2 1 0.001426176 0.000942549 0.010933170 3 1 0.000297188 -0.001013557 0.003464771 4 6 0.000697988 0.000277523 0.024597474 5 1 -0.000066641 0.000129581 -0.001253808 6 6 0.002798566 -0.001366324 -0.017620480 7 1 -0.000007499 -0.001130922 0.002454271 8 1 -0.001098554 0.000982027 0.010517497 9 6 -0.002941498 0.001572035 0.017352270 10 1 0.001057382 -0.000981615 -0.010486002 11 1 0.000035347 0.001209451 -0.002266410 12 6 -0.000400374 -0.000280863 -0.024619553 13 1 0.000098861 -0.000129295 0.001245743 14 6 0.000828682 0.001306112 0.017085555 15 1 -0.000271300 0.000936578 -0.003696764 16 1 -0.001463925 -0.000938714 -0.010900214 ------------------------------------------------------------------- Cartesian Forces: Max 0.024619553 RMS 0.007824078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003442739 RMS 0.000978326 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 --- -0.02361 0.00234 0.00616 0.00685 0.00789 Eigenvalues --- 0.00830 0.00880 0.01002 0.01133 0.01211 Eigenvalues --- 0.01249 0.01253 0.01265 0.01343 0.01367 Eigenvalues --- 0.01530 0.01639 0.01833 0.01976 0.02040 Eigenvalues --- 0.03040 0.03359 0.03588 0.04387 0.05619 Eigenvalues --- 0.06289 0.06313 0.07548 0.19057 0.23656 Eigenvalues --- 0.24074 0.26533 0.26763 0.28829 0.29199 Eigenvalues --- 0.29300 0.31562 0.31964 0.32215 0.33764 Eigenvalues --- 0.39025 0.39091 Eigenvectors required to have negative eigenvalues: R21 R4 R6 R24 R10 1 0.29920 -0.29740 -0.21288 0.21169 -0.19110 R22 D90 D33 D3 D100 1 0.18956 -0.12665 -0.12586 -0.12292 -0.12207 RFO step: Lambda0=2.345774863D-08 Lambda=-1.00131600D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.699 Iteration 1 RMS(Cart)= 0.01131638 RMS(Int)= 0.00064364 Iteration 2 RMS(Cart)= 0.00032995 RMS(Int)= 0.00051042 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00051042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02194 -0.00047 0.00000 0.00236 0.00317 2.02512 R2 2.02861 0.00002 0.00000 0.00161 0.00183 2.03044 R3 2.60651 -0.00023 0.00000 0.00505 0.00483 2.61134 R4 4.00745 -0.00139 0.00000 -0.06529 -0.06551 3.94195 R5 4.46462 0.00130 0.00000 0.03702 0.03690 4.50152 R6 4.76798 -0.00060 0.00000 -0.03713 -0.03742 4.73055 R7 5.06622 0.00056 0.00000 0.00597 0.00560 5.07182 R8 4.45581 0.00133 0.00000 0.03890 0.03864 4.49445 R9 5.00704 0.00325 0.00000 0.10042 0.10080 5.10784 R10 4.73183 0.00013 0.00000 -0.01757 -0.01782 4.71402 R11 2.03211 0.00014 0.00000 -0.00009 -0.00009 2.03203 R12 2.60624 -0.00030 0.00000 0.00503 0.00506 2.61129 R13 5.11087 -0.00036 0.00000 -0.01719 -0.01762 5.09325 R14 5.06509 0.00232 0.00000 0.07352 0.07412 5.13921 R15 5.33387 0.00205 0.00000 0.04895 0.04909 5.38296 R16 5.06019 0.00059 0.00000 0.00682 0.00646 5.06665 R17 4.99432 0.00327 0.00000 0.10126 0.10163 5.09595 R18 2.02984 0.00003 0.00000 0.00115 0.00140 2.03123 R19 2.02243 -0.00048 0.00000 0.00222 0.00306 2.02549 R20 5.10382 -0.00032 0.00000 -0.01609 -0.01652 5.08730 R21 4.00671 -0.00141 0.00000 -0.06523 -0.06545 3.94126 R22 4.72382 0.00020 0.00000 -0.01431 -0.01458 4.70924 R23 4.46066 0.00128 0.00000 0.03731 0.03706 4.49772 R24 4.76181 -0.00054 0.00000 -0.03459 -0.03490 4.72691 R25 5.04889 0.00237 0.00000 0.07531 0.07591 5.12480 R26 4.46700 0.00127 0.00000 0.03626 0.03614 4.50314 R27 2.02235 -0.00049 0.00000 0.00223 0.00308 2.02543 R28 2.02995 0.00003 0.00000 0.00114 0.00138 2.03133 R29 2.60671 -0.00036 0.00000 0.00488 0.00490 2.61161 R30 2.03211 0.00014 0.00000 -0.00008 -0.00008 2.03203 R31 2.60598 -0.00018 0.00000 0.00522 0.00501 2.61099 R32 2.02848 0.00001 0.00000 0.00162 0.00186 2.03034 R33 2.02203 -0.00045 0.00000 0.00233 0.00313 2.02517 A1 2.03458 -0.00050 0.00000 -0.01352 -0.01541 2.01917 A2 2.10136 -0.00008 0.00000 -0.00990 -0.01203 2.08933 A3 2.01984 0.00125 0.00000 0.04953 0.04947 2.06931 A4 1.32437 0.00141 0.00000 0.04926 0.04956 1.37393 A5 2.10250 -0.00031 0.00000 -0.00659 -0.00760 2.09489 A6 1.44872 0.00088 0.00000 0.02605 0.02618 1.47491 A7 1.48256 0.00064 0.00000 0.01749 0.01762 1.50019 A8 2.24209 0.00059 0.00000 0.02206 0.02190 2.26400 A9 2.16146 0.00053 0.00000 0.02085 0.02097 2.18243 A10 0.76184 -0.00025 0.00000 -0.00120 -0.00152 0.76033 A11 0.86509 -0.00033 0.00000 -0.00475 -0.00520 0.85989 A12 0.84299 -0.00017 0.00000 0.00188 0.00169 0.84469 A13 2.06968 0.00015 0.00000 0.00106 0.00077 2.07045 A14 2.13061 -0.00060 0.00000 -0.01151 -0.01261 2.11801 A15 1.72330 -0.00066 0.00000 -0.01716 -0.01740 1.70590 A16 1.93563 -0.00102 0.00000 -0.02907 -0.02938 1.90625 A17 2.06966 0.00017 0.00000 0.00066 0.00022 2.06988 A18 1.94096 -0.00012 0.00000 -0.00783 -0.00786 1.93310 A19 1.54096 0.00005 0.00000 -0.00631 -0.00604 1.53493 A20 2.18721 -0.00037 0.00000 -0.01519 -0.01527 2.17194 A21 1.93954 -0.00018 0.00000 -0.00918 -0.00922 1.93032 A22 1.53488 0.00006 0.00000 -0.00566 -0.00540 1.52949 A23 1.73648 -0.00100 0.00000 -0.02491 -0.02519 1.71129 A24 1.95175 -0.00133 0.00000 -0.03730 -0.03765 1.91411 A25 0.92990 -0.00029 0.00000 -0.00017 -0.00047 0.92942 A26 1.05232 -0.00058 0.00000 -0.01001 -0.01036 1.04196 A27 0.79482 -0.00051 0.00000 -0.01091 -0.01129 0.78353 A28 1.05264 -0.00057 0.00000 -0.01042 -0.01076 1.04188 A29 0.98676 -0.00076 0.00000 -0.01995 -0.02004 0.96672 A30 0.79838 -0.00055 0.00000 -0.01246 -0.01278 0.78559 A31 2.10160 -0.00035 0.00000 -0.00627 -0.00730 2.09430 A32 2.10570 -0.00002 0.00000 -0.01118 -0.01369 2.09201 A33 2.14287 0.00090 0.00000 0.02945 0.02956 2.17242 A34 2.03167 -0.00054 0.00000 -0.01265 -0.01428 2.01740 A35 2.25382 0.00038 0.00000 0.01558 0.01538 2.26920 A36 1.49174 0.00034 0.00000 0.01029 0.01037 1.50211 A37 1.46998 0.00053 0.00000 0.01598 0.01613 1.48611 A38 1.33155 0.00143 0.00000 0.04944 0.04974 1.38129 A39 2.02723 0.00125 0.00000 0.04820 0.04819 2.07542 A40 0.84274 -0.00009 0.00000 0.00247 0.00227 0.84500 A41 0.85922 -0.00019 0.00000 -0.00147 -0.00194 0.85728 A42 0.76717 -0.00032 0.00000 -0.00378 -0.00411 0.76305 A43 0.76665 -0.00032 0.00000 -0.00355 -0.00389 0.76276 A44 0.85874 -0.00020 0.00000 -0.00141 -0.00189 0.85686 A45 2.02544 0.00125 0.00000 0.04856 0.04854 2.07399 A46 1.46799 0.00050 0.00000 0.01521 0.01536 1.48335 A47 0.84119 -0.00009 0.00000 0.00281 0.00261 0.84381 A48 1.32604 0.00143 0.00000 0.05012 0.05040 1.37644 A49 1.49959 0.00029 0.00000 0.00829 0.00836 1.50796 A50 2.14415 0.00091 0.00000 0.02957 0.02969 2.17383 A51 2.25583 0.00033 0.00000 0.01429 0.01408 2.26991 A52 2.03154 -0.00055 0.00000 -0.01279 -0.01435 2.01719 A53 2.10574 -0.00001 0.00000 -0.01113 -0.01361 2.09213 A54 2.10039 -0.00036 0.00000 -0.00619 -0.00717 2.09322 A55 0.93005 -0.00029 0.00000 -0.00022 -0.00052 0.92952 A56 1.05353 -0.00058 0.00000 -0.01061 -0.01095 1.04258 A57 1.94382 -0.00019 0.00000 -0.00968 -0.00973 1.93409 A58 1.72092 -0.00066 0.00000 -0.01683 -0.01706 1.70385 A59 0.79762 -0.00056 0.00000 -0.01242 -0.01274 0.78488 A60 1.05209 -0.00058 0.00000 -0.01005 -0.01039 1.04171 A61 0.98725 -0.00077 0.00000 -0.02013 -0.02022 0.96703 A62 1.53984 0.00005 0.00000 -0.00626 -0.00599 1.53385 A63 1.93652 -0.00103 0.00000 -0.02926 -0.02958 1.90695 A64 0.79585 -0.00050 0.00000 -0.01103 -0.01142 0.78443 A65 2.18634 -0.00037 0.00000 -0.01498 -0.01506 2.17128 A66 1.73932 -0.00100 0.00000 -0.02538 -0.02565 1.71367 A67 1.93535 -0.00010 0.00000 -0.00701 -0.00704 1.92831 A68 1.95183 -0.00133 0.00000 -0.03740 -0.03774 1.91409 A69 1.53451 0.00006 0.00000 -0.00539 -0.00512 1.52939 A70 2.06999 0.00018 0.00000 0.00070 0.00027 2.07026 A71 2.13054 -0.00059 0.00000 -0.01147 -0.01257 2.11797 A72 2.06938 0.00014 0.00000 0.00097 0.00068 2.07006 A73 0.84429 -0.00016 0.00000 0.00161 0.00142 0.84572 A74 0.86559 -0.00033 0.00000 -0.00481 -0.00526 0.86033 A75 2.23885 0.00065 0.00000 0.02378 0.02362 2.26247 A76 0.76235 -0.00026 0.00000 -0.00141 -0.00173 0.76062 A77 2.15946 0.00053 0.00000 0.02092 0.02103 2.18049 A78 1.47388 0.00070 0.00000 0.01980 0.01994 1.49382 A79 1.33129 0.00139 0.00000 0.04817 0.04849 1.37977 A80 1.44954 0.00092 0.00000 0.02719 0.02734 1.47689 A81 2.02324 0.00124 0.00000 0.04869 0.04863 2.07188 A82 2.10375 -0.00030 0.00000 -0.00670 -0.00777 2.09597 A83 2.10132 -0.00009 0.00000 -0.00994 -0.01210 2.08922 A84 2.03475 -0.00049 0.00000 -0.01335 -0.01533 2.01943 D1 2.98290 -0.00159 0.00000 -0.05011 -0.04984 2.93307 D2 -0.33534 -0.00340 0.00000 -0.11474 -0.11421 -0.44955 D3 -1.20700 -0.00221 0.00000 -0.07328 -0.07313 -1.28013 D4 -1.56441 -0.00207 0.00000 -0.07450 -0.07398 -1.63838 D5 0.16897 0.00168 0.00000 0.05900 0.05882 0.22779 D6 3.13391 -0.00014 0.00000 -0.00564 -0.00555 3.12836 D7 2.26225 0.00105 0.00000 0.03583 0.03553 2.29778 D8 1.90484 0.00120 0.00000 0.03461 0.03468 1.93953 D9 -1.67659 0.00059 0.00000 0.02271 0.02274 -1.65385 D10 1.28835 -0.00122 0.00000 -0.04193 -0.04163 1.24671 D11 0.41669 -0.00003 0.00000 -0.00046 -0.00055 0.41614 D12 0.05928 0.00011 0.00000 -0.00168 -0.00140 0.05788 D13 -2.55787 -0.00014 0.00000 -0.00275 -0.00259 -2.56045 D14 -3.01548 -0.00017 0.00000 -0.00651 -0.00603 -3.02151 D15 1.96768 -0.00006 0.00000 -0.00040 -0.00017 1.96751 D16 -2.12779 -0.00037 0.00000 -0.01362 -0.01343 -2.14122 D17 -2.06542 -0.00005 0.00000 0.00105 0.00074 -2.06468 D18 -2.52303 -0.00008 0.00000 -0.00271 -0.00271 -2.52574 D19 2.46012 0.00003 0.00000 0.00340 0.00315 2.46327 D20 -1.63534 -0.00028 0.00000 -0.00983 -0.01011 -1.64545 D21 -3.09636 0.00006 0.00000 0.00110 0.00095 -3.09541 D22 2.72921 0.00002 0.00000 -0.00266 -0.00249 2.72672 D23 1.42918 0.00013 0.00000 0.00345 0.00337 1.43255 D24 -2.66628 -0.00018 0.00000 -0.00977 -0.00989 -2.67618 D25 -2.01654 -0.00043 0.00000 -0.01161 -0.01182 -2.02836 D26 -3.13303 0.00006 0.00000 0.00480 0.00471 -3.12833 D27 0.33490 0.00344 0.00000 0.11494 0.11431 0.44920 D28 -1.28983 0.00097 0.00000 0.03751 0.03716 -1.25267 D29 -0.16809 -0.00176 0.00000 -0.05979 -0.05959 -0.22769 D30 -2.98335 0.00163 0.00000 0.05035 0.05001 -2.93334 D31 1.67511 -0.00084 0.00000 -0.02708 -0.02714 1.64797 D32 -2.27268 -0.00096 0.00000 -0.03212 -0.03191 -2.30459 D33 1.19525 0.00242 0.00000 0.07802 0.07769 1.27294 D34 -0.42948 -0.00005 0.00000 0.00059 0.00054 -0.42893 D35 -1.92153 -0.00106 0.00000 -0.02884 -0.02902 -1.95055 D36 1.54640 0.00232 0.00000 0.08130 0.08058 1.62698 D37 -0.07833 -0.00015 0.00000 0.00387 0.00343 -0.07489 D38 2.46557 -0.00004 0.00000 0.00151 0.00131 2.46688 D39 1.42360 0.00027 0.00000 0.00716 0.00710 1.43070 D40 1.97111 -0.00005 0.00000 -0.00051 -0.00038 1.97074 D41 -1.62170 -0.00050 0.00000 -0.01645 -0.01664 -1.63834 D42 -2.66367 -0.00019 0.00000 -0.01080 -0.01085 -2.67452 D43 -2.11615 -0.00051 0.00000 -0.01847 -0.01833 -2.13448 D44 -2.05273 -0.00026 0.00000 -0.00485 -0.00514 -2.05786 D45 -3.09470 0.00005 0.00000 0.00079 0.00065 -3.09405 D46 -2.54718 -0.00027 0.00000 -0.00687 -0.00682 -2.55400 D47 -2.51580 -0.00021 0.00000 -0.00587 -0.00585 -2.52165 D48 2.72542 0.00010 0.00000 -0.00022 -0.00007 2.72535 D49 -3.01025 -0.00022 0.00000 -0.00789 -0.00754 -3.01779 D50 -0.96227 0.00070 0.00000 0.02918 0.02883 -0.93344 D51 2.41567 0.00023 0.00000 0.00799 0.00775 2.42342 D52 -2.41891 -0.00011 0.00000 -0.00482 -0.00468 -2.42359 D53 -3.13440 -0.00002 0.00000 -0.00098 -0.00097 -3.13537 D54 1.68766 0.00036 0.00000 0.01341 0.01302 1.70067 D55 3.13626 0.00002 0.00000 0.00059 0.00059 3.13685 D56 2.42077 0.00011 0.00000 0.00443 0.00429 2.42506 D57 3.13569 0.00002 0.00000 0.00081 0.00081 3.13650 D58 -1.69888 -0.00032 0.00000 -0.01201 -0.01162 -1.71051 D59 -2.41438 -0.00023 0.00000 -0.00816 -0.00792 -2.42229 D60 2.66415 0.00015 0.00000 0.00954 0.00967 2.67382 D61 1.63335 0.00027 0.00000 0.00976 0.01004 1.64339 D62 2.14071 0.00033 0.00000 0.01212 0.01193 2.15264 D63 -1.43155 -0.00014 0.00000 -0.00346 -0.00338 -1.43493 D64 -2.46235 -0.00002 0.00000 -0.00325 -0.00301 -2.46536 D65 -1.95499 0.00004 0.00000 -0.00088 -0.00111 -1.95610 D66 3.08395 -0.00004 0.00000 0.00026 0.00041 3.08436 D67 2.05315 0.00008 0.00000 0.00047 0.00078 2.05393 D68 2.56052 0.00014 0.00000 0.00284 0.00267 2.56319 D69 -2.74232 -0.00001 0.00000 0.00398 0.00381 -2.73851 D70 2.51007 0.00011 0.00000 0.00419 0.00418 2.51425 D71 3.01743 0.00017 0.00000 0.00656 0.00607 3.02350 D72 2.55001 0.00027 0.00000 0.00695 0.00690 2.55692 D73 3.01230 0.00022 0.00000 0.00801 0.00766 3.01995 D74 2.12894 0.00047 0.00000 0.01702 0.01689 2.14583 D75 -1.95896 0.00004 0.00000 -0.00061 -0.00075 -1.95971 D76 3.08215 -0.00003 0.00000 0.00065 0.00079 3.08293 D77 -2.73876 -0.00008 0.00000 0.00170 0.00154 -2.73722 D78 2.66107 0.00017 0.00000 0.01071 0.01077 2.67185 D79 -1.42682 -0.00027 0.00000 -0.00691 -0.00686 -1.43369 D80 2.04043 0.00029 0.00000 0.00643 0.00671 2.04714 D81 2.50271 0.00023 0.00000 0.00748 0.00746 2.51017 D82 1.61936 0.00049 0.00000 0.01649 0.01669 1.63605 D83 -2.46854 0.00005 0.00000 -0.00113 -0.00094 -2.46949 D84 -2.02693 -0.00041 0.00000 -0.01043 -0.01064 -2.03757 D85 -0.95308 0.00068 0.00000 0.02803 0.02769 -0.92539 D86 0.41379 0.00009 0.00000 0.00120 0.00128 0.41507 D87 0.05958 0.00020 0.00000 -0.00155 -0.00111 0.05847 D88 -1.68603 0.00086 0.00000 0.02816 0.02824 -1.65779 D89 1.27860 -0.00095 0.00000 -0.03640 -0.03603 1.24257 D90 -1.20436 -0.00240 0.00000 -0.07709 -0.07676 -1.28112 D91 -1.55857 -0.00229 0.00000 -0.07985 -0.07915 -1.63772 D92 2.97901 -0.00163 0.00000 -0.05014 -0.04980 2.92921 D93 -0.33955 -0.00344 0.00000 -0.11470 -0.11407 -0.45361 D94 2.26823 0.00093 0.00000 0.03145 0.03126 2.29949 D95 1.91402 0.00105 0.00000 0.02870 0.02887 1.94289 D96 0.16841 0.00171 0.00000 0.05841 0.05822 0.22663 D97 3.13304 -0.00011 0.00000 -0.00616 -0.00605 3.12699 D98 -0.43301 0.00007 0.00000 0.00242 0.00254 -0.43047 D99 -2.26553 -0.00109 0.00000 -0.03688 -0.03657 -2.30211 D100 1.19877 0.00222 0.00000 0.07392 0.07378 1.27254 D101 -0.07868 -0.00006 0.00000 0.00420 0.00392 -0.07476 D102 -1.91120 -0.00122 0.00000 -0.03510 -0.03519 -1.94639 D103 1.55310 0.00209 0.00000 0.07571 0.07516 1.62825 D104 -1.30097 0.00124 0.00000 0.04339 0.04313 -1.25785 D105 -3.13349 0.00008 0.00000 0.00409 0.00401 -3.12948 D106 0.33081 0.00339 0.00000 0.11489 0.11436 0.44517 D107 1.66372 -0.00057 0.00000 -0.02118 -0.02118 1.64254 D108 -0.16880 -0.00173 0.00000 -0.06048 -0.06029 -0.22909 D109 -2.98768 0.00158 0.00000 0.05032 0.05006 -2.93763 Item Value Threshold Converged? Maximum Force 0.003443 0.000450 NO RMS Force 0.000978 0.000300 NO Maximum Displacement 0.074625 0.001800 NO RMS Displacement 0.011406 0.001200 NO Predicted change in Energy=-5.734544D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232050 -0.256054 -0.320203 2 1 0 1.283805 -1.306412 -0.114066 3 1 0 2.154605 0.284923 -0.216763 4 6 0 0.025031 0.406335 -0.202377 5 1 0 0.023456 1.481483 -0.220487 6 6 0 -1.177391 -0.259314 -0.345791 7 1 0 -2.103441 0.279909 -0.261875 8 1 0 -1.233394 -1.310056 -0.141701 9 6 0 1.266687 -0.583933 -2.379971 10 1 0 1.328807 0.465600 -2.588301 11 1 0 2.189653 -1.128784 -2.462130 12 6 0 0.061068 -1.244030 -2.523834 13 1 0 0.057116 -2.319163 -2.505108 14 6 0 -1.142688 -0.575945 -2.406949 15 1 0 -2.068293 -1.111363 -2.511545 16 1 0 -1.188391 0.475395 -2.609621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071645 0.000000 3 H 1.074460 1.816917 0.000000 4 C 1.381861 2.127397 2.133081 0.000000 5 H 2.118886 3.061399 2.444088 1.075302 0.000000 6 C 2.409579 2.684697 3.378616 1.381838 2.118516 7 H 3.378781 3.743221 4.258289 2.133054 2.443192 8 H 2.687228 2.517354 3.745415 2.129158 3.062445 9 C 2.085989 2.378360 2.494550 2.695230 3.236502 10 H 2.382104 3.043665 2.517694 2.719555 2.888339 11 H 2.503301 2.522998 2.653577 3.485494 4.065817 12 C 2.683893 2.702954 3.470327 2.848538 3.568647 13 H 3.226561 2.871848 4.051820 3.568184 4.434584 14 C 3.177455 3.417421 4.050945 2.681153 3.220795 15 H 4.052875 4.125835 5.004849 3.466651 4.043169 16 H 3.411010 3.938831 4.115541 2.696662 2.861599 6 7 8 9 10 6 C 0.000000 7 H 1.074883 0.000000 8 H 1.071843 1.816429 0.000000 9 C 3.196371 4.073123 3.433295 0.000000 10 H 3.440259 4.150550 3.962787 1.071812 0.000000 11 H 4.070854 5.025555 4.139385 1.074932 1.816326 12 C 2.692084 3.481947 2.711928 1.382006 2.129355 13 H 3.229494 4.056510 2.875657 2.118901 3.062519 14 C 2.085625 2.501375 2.382960 2.409540 2.688121 15 H 2.492024 2.645353 2.520456 3.378992 3.746064 16 H 2.380093 2.527340 3.046390 2.683715 2.517307 11 12 13 14 15 11 H 0.000000 12 C 2.132595 0.000000 13 H 2.442655 1.075303 0.000000 14 C 3.378339 1.381676 2.118483 0.000000 15 H 4.258269 2.133526 2.444624 1.074410 0.000000 16 H 3.742503 2.127188 3.061333 1.071672 1.817043 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.910622 1.275316 0.263934 2 1 0 -0.673910 1.310885 1.308504 3 1 0 -1.139142 2.219915 -0.194297 4 6 0 -1.390623 0.103874 -0.290016 5 1 0 -1.804291 0.134762 -1.282084 6 6 0 -1.100713 -1.126750 0.267651 7 1 0 -1.475477 -2.025066 -0.188370 8 1 0 -0.871585 -1.198693 1.312242 9 6 0 1.102485 1.127548 -0.262294 10 1 0 0.878252 1.205191 -1.307508 11 1 0 1.477620 2.022761 0.199601 12 6 0 1.390296 -0.106122 0.290121 13 1 0 1.802904 -0.142464 1.282448 14 6 0 0.909167 -1.274214 -0.269438 15 1 0 1.136246 -2.221771 0.183251 16 1 0 0.669442 -1.303433 -1.313544 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907687 3.9718967 2.4558831 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 231.4141975618 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) = -231.616209811 A.U. after 12 cycles Convg = 0.6275D-08 -V/T = 2.0015 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 -0.000142395 -0.001460254 -0.010435330 2 1 0.001226895 0.000886219 0.006311879 3 1 0.000127136 -0.000770893 0.001776114 4 6 0.000236796 0.000285612 0.014879014 5 1 0.000003696 0.000130357 -0.001023786 6 6 0.001085945 -0.001239994 -0.010766840 7 1 0.000063277 -0.000849597 0.001274994 8 1 -0.001052152 0.000942879 0.006006971 9 6 -0.001166200 0.001367798 0.010597596 10 1 0.001003284 -0.000925243 -0.005969325 11 1 -0.000036944 0.000916304 -0.001175521 12 6 -0.000059534 -0.000283381 -0.014893878 13 1 0.000033700 -0.000129753 0.001014765 14 6 0.000048671 0.001311326 0.010614768 15 1 -0.000099882 0.000709116 -0.001901423 16 1 -0.001272293 -0.000890498 -0.006309997 ------------------------------------------------------------------- Cartesian Forces: Max 0.014893878 RMS 0.004738085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002047065 RMS 0.000587320 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02350 0.00234 0.00615 0.00721 0.00787 Eigenvalues --- 0.00833 0.00875 0.01000 0.01129 0.01208 Eigenvalues --- 0.01242 0.01246 0.01287 0.01340 0.01402 Eigenvalues --- 0.01525 0.01634 0.01824 0.01967 0.02037 Eigenvalues --- 0.03028 0.03345 0.03576 0.04378 0.05548 Eigenvalues --- 0.06199 0.06213 0.07427 0.18953 0.23555 Eigenvalues --- 0.23953 0.26487 0.26619 0.28731 0.29039 Eigenvalues --- 0.29136 0.31489 0.31913 0.32117 0.33738 Eigenvalues --- 0.39027 0.39086 Eigenvectors required to have negative eigenvalues: R21 R4 R6 R24 R10 1 0.30137 -0.29940 -0.21347 0.21242 -0.19166 R22 D90 D33 D3 D100 1 0.19022 -0.12393 -0.12327 -0.12048 -0.11975 RFO step: Lambda0=1.619200092D-08 Lambda=-4.69556906D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.884 Iteration 1 RMS(Cart)= 0.01057356 RMS(Int)= 0.00062415 Iteration 2 RMS(Cart)= 0.00031272 RMS(Int)= 0.00049149 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00049149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02512 -0.00030 0.00000 0.00332 0.00418 2.02930 R2 2.03044 0.00006 0.00000 0.00172 0.00190 2.03233 R3 2.61134 0.00038 0.00000 0.00786 0.00770 2.61904 R4 3.94195 -0.00104 0.00000 -0.07597 -0.07617 3.86578 R5 4.50152 0.00062 0.00000 0.02408 0.02389 4.52541 R6 4.73055 -0.00060 0.00000 -0.04985 -0.05005 4.68051 R7 5.07182 0.00036 0.00000 -0.00350 -0.00386 5.06796 R8 4.49445 0.00066 0.00000 0.02789 0.02760 4.52204 R9 5.10784 0.00202 0.00000 0.09657 0.09689 5.20473 R10 4.71402 -0.00021 0.00000 -0.03505 -0.03521 4.67881 R11 2.03203 0.00015 0.00000 0.00022 0.00022 2.03224 R12 2.61129 0.00031 0.00000 0.00779 0.00782 2.61912 R13 5.09325 -0.00007 0.00000 -0.02123 -0.02164 5.07160 R14 5.13921 0.00155 0.00000 0.07353 0.07403 5.21324 R15 5.38296 0.00122 0.00000 0.04205 0.04228 5.42523 R16 5.06665 0.00038 0.00000 -0.00216 -0.00253 5.06411 R17 5.09595 0.00204 0.00000 0.09881 0.09911 5.19507 R18 2.03123 0.00003 0.00000 0.00113 0.00133 2.03257 R19 2.02549 -0.00032 0.00000 0.00303 0.00388 2.02937 R20 5.08730 -0.00005 0.00000 -0.01952 -0.01995 5.06735 R21 3.94126 -0.00105 0.00000 -0.07595 -0.07616 3.86510 R22 4.70924 -0.00017 0.00000 -0.03187 -0.03205 4.67719 R23 4.49772 0.00063 0.00000 0.02612 0.02584 4.52357 R24 4.72691 -0.00057 0.00000 -0.04744 -0.04766 4.67926 R25 5.12480 0.00158 0.00000 0.07708 0.07757 5.20237 R26 4.50314 0.00060 0.00000 0.02330 0.02311 4.52625 R27 2.02543 -0.00032 0.00000 0.00304 0.00388 2.02931 R28 2.03133 0.00002 0.00000 0.00110 0.00129 2.03262 R29 2.61161 0.00028 0.00000 0.00763 0.00766 2.61927 R30 2.03203 0.00015 0.00000 0.00022 0.00022 2.03225 R31 2.61099 0.00041 0.00000 0.00804 0.00790 2.61889 R32 2.03034 0.00005 0.00000 0.00176 0.00195 2.03229 R33 2.02517 -0.00029 0.00000 0.00329 0.00414 2.02931 A1 2.01917 -0.00037 0.00000 -0.01940 -0.02114 1.99803 A2 2.08933 -0.00017 0.00000 -0.01032 -0.01241 2.07692 A3 2.06931 0.00080 0.00000 0.04951 0.04941 2.11872 A4 1.37393 0.00089 0.00000 0.04607 0.04630 1.42023 A5 2.09489 -0.00016 0.00000 -0.00902 -0.00989 2.08500 A6 1.47491 0.00047 0.00000 0.01869 0.01882 1.49373 A7 1.50019 0.00031 0.00000 0.01454 0.01461 1.51480 A8 2.26400 0.00039 0.00000 0.01888 0.01873 2.28273 A9 2.18243 0.00034 0.00000 0.02403 0.02416 2.20659 A10 0.76033 -0.00014 0.00000 -0.00057 -0.00091 0.75942 A11 0.85989 -0.00013 0.00000 -0.00217 -0.00258 0.85731 A12 0.84469 0.00002 0.00000 0.00377 0.00360 0.84829 A13 2.07045 0.00003 0.00000 -0.00165 -0.00210 2.06835 A14 2.11801 -0.00030 0.00000 -0.01141 -0.01264 2.10537 A15 1.70590 -0.00031 0.00000 -0.01736 -0.01761 1.68829 A16 1.90625 -0.00054 0.00000 -0.02789 -0.02822 1.87803 A17 2.06988 0.00003 0.00000 -0.00179 -0.00236 2.06752 A18 1.93310 -0.00014 0.00000 -0.01239 -0.01248 1.92063 A19 1.53493 -0.00001 0.00000 -0.01034 -0.01013 1.52479 A20 2.17194 -0.00025 0.00000 -0.01978 -0.01991 2.15202 A21 1.93032 -0.00017 0.00000 -0.01270 -0.01279 1.91753 A22 1.52949 0.00000 0.00000 -0.00901 -0.00879 1.52069 A23 1.71129 -0.00048 0.00000 -0.02305 -0.02333 1.68796 A24 1.91411 -0.00070 0.00000 -0.03418 -0.03451 1.87960 A25 0.92942 0.00002 0.00000 0.00214 0.00181 0.93124 A26 1.04196 -0.00018 0.00000 -0.00613 -0.00650 1.03546 A27 0.78353 -0.00025 0.00000 -0.00958 -0.00994 0.77359 A28 1.04188 -0.00018 0.00000 -0.00623 -0.00658 1.03530 A29 0.96672 -0.00026 0.00000 -0.01305 -0.01317 0.95355 A30 0.78559 -0.00026 0.00000 -0.01084 -0.01118 0.77441 A31 2.09430 -0.00018 0.00000 -0.00859 -0.00948 2.08481 A32 2.09201 -0.00016 0.00000 -0.01187 -0.01416 2.07785 A33 2.17242 0.00054 0.00000 0.03102 0.03114 2.20356 A34 2.01740 -0.00038 0.00000 -0.01831 -0.01987 1.99753 A35 2.26920 0.00029 0.00000 0.01435 0.01418 2.28338 A36 1.50211 0.00016 0.00000 0.00994 0.00997 1.51208 A37 1.48611 0.00029 0.00000 0.01106 0.01123 1.49735 A38 1.38129 0.00088 0.00000 0.04424 0.04448 1.42577 A39 2.07542 0.00079 0.00000 0.04691 0.04681 2.12224 A40 0.84500 0.00007 0.00000 0.00409 0.00392 0.84893 A41 0.85728 -0.00006 0.00000 0.00020 -0.00023 0.85705 A42 0.76305 -0.00017 0.00000 -0.00270 -0.00307 0.75999 A43 0.76276 -0.00017 0.00000 -0.00247 -0.00284 0.75993 A44 0.85686 -0.00006 0.00000 0.00031 -0.00012 0.85673 A45 2.07399 0.00078 0.00000 0.04723 0.04713 2.12111 A46 1.48335 0.00028 0.00000 0.01080 0.01096 1.49431 A47 0.84381 0.00007 0.00000 0.00452 0.00436 0.84817 A48 1.37644 0.00089 0.00000 0.04533 0.04553 1.42197 A49 1.50796 0.00013 0.00000 0.00758 0.00761 1.51556 A50 2.17383 0.00054 0.00000 0.03089 0.03103 2.20486 A51 2.26991 0.00026 0.00000 0.01318 0.01301 2.28293 A52 2.01719 -0.00038 0.00000 -0.01826 -0.01973 1.99746 A53 2.09213 -0.00016 0.00000 -0.01176 -0.01402 2.07810 A54 2.09322 -0.00018 0.00000 -0.00836 -0.00922 2.08400 A55 0.92952 0.00001 0.00000 0.00207 0.00175 0.93128 A56 1.04258 -0.00018 0.00000 -0.00652 -0.00688 1.03570 A57 1.93409 -0.00018 0.00000 -0.01363 -0.01372 1.92038 A58 1.70385 -0.00031 0.00000 -0.01683 -0.01709 1.68676 A59 0.78488 -0.00027 0.00000 -0.01070 -0.01104 0.77384 A60 1.04171 -0.00018 0.00000 -0.00610 -0.00646 1.03524 A61 0.96703 -0.00027 0.00000 -0.01325 -0.01337 0.95366 A62 1.53385 -0.00001 0.00000 -0.01005 -0.00983 1.52402 A63 1.90695 -0.00055 0.00000 -0.02818 -0.02851 1.87844 A64 0.78443 -0.00025 0.00000 -0.00982 -0.01019 0.77424 A65 2.17128 -0.00025 0.00000 -0.01946 -0.01959 2.15169 A66 1.71367 -0.00048 0.00000 -0.02375 -0.02402 1.68965 A67 1.92831 -0.00013 0.00000 -0.01097 -0.01105 1.91725 A68 1.91409 -0.00070 0.00000 -0.03426 -0.03459 1.87951 A69 1.52939 0.00001 0.00000 -0.00876 -0.00855 1.52084 A70 2.07026 0.00004 0.00000 -0.00187 -0.00245 2.06781 A71 2.11797 -0.00030 0.00000 -0.01137 -0.01260 2.10537 A72 2.07006 0.00002 0.00000 -0.00161 -0.00204 2.06802 A73 0.84572 0.00002 0.00000 0.00343 0.00326 0.84898 A74 0.86033 -0.00013 0.00000 -0.00228 -0.00270 0.85763 A75 2.26247 0.00042 0.00000 0.02055 0.02040 2.28287 A76 0.76062 -0.00014 0.00000 -0.00078 -0.00113 0.75949 A77 2.18049 0.00035 0.00000 0.02443 0.02454 2.20504 A78 1.49382 0.00035 0.00000 0.01725 0.01732 1.51114 A79 1.37977 0.00088 0.00000 0.04445 0.04470 1.42447 A80 1.47689 0.00050 0.00000 0.01941 0.01958 1.49646 A81 2.07188 0.00079 0.00000 0.04858 0.04847 2.12035 A82 2.09597 -0.00016 0.00000 -0.00929 -0.01021 2.08577 A83 2.08922 -0.00018 0.00000 -0.01041 -0.01253 2.07670 A84 2.01943 -0.00037 0.00000 -0.01945 -0.02129 1.99814 D1 2.93307 -0.00089 0.00000 -0.04502 -0.04478 2.88828 D2 -0.44955 -0.00204 0.00000 -0.11607 -0.11549 -0.56505 D3 -1.28013 -0.00130 0.00000 -0.07342 -0.07327 -1.35340 D4 -1.63838 -0.00121 0.00000 -0.07346 -0.07295 -1.71133 D5 0.22779 0.00103 0.00000 0.06010 0.05984 0.28764 D6 3.12836 -0.00012 0.00000 -0.01095 -0.01086 3.11749 D7 2.29778 0.00062 0.00000 0.03170 0.03136 2.32914 D8 1.93953 0.00071 0.00000 0.03166 0.03168 1.97120 D9 -1.65385 0.00044 0.00000 0.02693 0.02695 -1.62690 D10 1.24671 -0.00071 0.00000 -0.04412 -0.04376 1.20295 D11 0.41614 0.00003 0.00000 -0.00147 -0.00154 0.41460 D12 0.05788 0.00012 0.00000 -0.00151 -0.00122 0.05667 D13 -2.56045 -0.00004 0.00000 0.00104 0.00118 -2.55928 D14 -3.02151 0.00003 0.00000 -0.00009 0.00038 -3.02113 D15 1.96751 -0.00001 0.00000 0.00511 0.00534 1.97285 D16 -2.14122 -0.00022 0.00000 -0.01186 -0.01165 -2.15286 D17 -2.06468 -0.00008 0.00000 -0.00230 -0.00266 -2.06734 D18 -2.52574 -0.00001 0.00000 -0.00343 -0.00346 -2.52920 D19 2.46327 -0.00004 0.00000 0.00176 0.00151 2.46479 D20 -1.64545 -0.00026 0.00000 -0.01520 -0.01548 -1.66092 D21 -3.09541 0.00006 0.00000 -0.00084 -0.00098 -3.09639 D22 2.72672 0.00013 0.00000 -0.00197 -0.00178 2.72494 D23 1.43255 0.00010 0.00000 0.00323 0.00319 1.43574 D24 -2.67618 -0.00012 0.00000 -0.01374 -0.01380 -2.68997 D25 -2.02836 -0.00021 0.00000 -0.00596 -0.00605 -2.03441 D26 -3.12833 0.00007 0.00000 0.00997 0.00988 -3.11845 D27 0.44920 0.00205 0.00000 0.11521 0.11456 0.56376 D28 -1.25267 0.00059 0.00000 0.04225 0.04187 -1.21080 D29 -0.22769 -0.00108 0.00000 -0.06104 -0.06076 -0.28845 D30 -2.93334 0.00090 0.00000 0.04420 0.04392 -2.88942 D31 1.64797 -0.00056 0.00000 -0.02876 -0.02877 1.61920 D32 -2.30459 -0.00059 0.00000 -0.02880 -0.02853 -2.33312 D33 1.27294 0.00139 0.00000 0.07644 0.07615 1.34909 D34 -0.42893 -0.00007 0.00000 0.00348 0.00346 -0.42547 D35 -1.95055 -0.00066 0.00000 -0.02687 -0.02698 -1.97753 D36 1.62698 0.00132 0.00000 0.07837 0.07770 1.70468 D37 -0.07489 -0.00014 0.00000 0.00541 0.00501 -0.06988 D38 2.46688 -0.00008 0.00000 -0.00010 -0.00033 2.46655 D39 1.43070 0.00016 0.00000 0.00574 0.00573 1.43643 D40 1.97074 -0.00001 0.00000 0.00426 0.00441 1.97515 D41 -1.63834 -0.00037 0.00000 -0.02047 -0.02068 -1.65902 D42 -2.67452 -0.00013 0.00000 -0.01463 -0.01462 -2.68914 D43 -2.13448 -0.00030 0.00000 -0.01611 -0.01594 -2.15042 D44 -2.05786 -0.00020 0.00000 -0.00720 -0.00754 -2.06540 D45 -3.09405 0.00005 0.00000 -0.00136 -0.00148 -3.09552 D46 -2.55400 -0.00013 0.00000 -0.00284 -0.00280 -2.55680 D47 -2.52165 -0.00009 0.00000 -0.00626 -0.00628 -2.52793 D48 2.72535 0.00015 0.00000 -0.00042 -0.00022 2.72513 D49 -3.01779 -0.00002 0.00000 -0.00191 -0.00154 -3.01934 D50 -0.93344 0.00042 0.00000 0.02457 0.02428 -0.90915 D51 2.42342 0.00002 0.00000 0.00293 0.00266 2.42608 D52 -2.42359 0.00003 0.00000 -0.00118 -0.00098 -2.42457 D53 -3.13537 -0.00002 0.00000 -0.00177 -0.00176 -3.13713 D54 1.70067 0.00000 0.00000 0.00521 0.00475 1.70542 D55 3.13685 0.00001 0.00000 0.00110 0.00111 3.13796 D56 2.42506 -0.00003 0.00000 0.00051 0.00033 2.42540 D57 3.13650 0.00002 0.00000 0.00135 0.00134 3.13785 D58 -1.71051 0.00003 0.00000 -0.00275 -0.00230 -1.71281 D59 -2.42229 -0.00002 0.00000 -0.00335 -0.00307 -2.42537 D60 2.67382 0.00011 0.00000 0.01381 0.01389 2.68771 D61 1.64339 0.00025 0.00000 0.01536 0.01566 1.65905 D62 2.15264 0.00020 0.00000 0.00910 0.00890 2.16155 D63 -1.43493 -0.00010 0.00000 -0.00303 -0.00300 -1.43793 D64 -2.46536 0.00004 0.00000 -0.00148 -0.00124 -2.46659 D65 -1.95610 -0.00001 0.00000 -0.00774 -0.00799 -1.96409 D66 3.08436 -0.00004 0.00000 0.00348 0.00361 3.08797 D67 2.05393 0.00010 0.00000 0.00503 0.00537 2.05931 D68 2.56319 0.00005 0.00000 -0.00123 -0.00138 2.56181 D69 -2.73851 -0.00011 0.00000 0.00465 0.00447 -2.73404 D70 2.51425 0.00003 0.00000 0.00620 0.00623 2.52048 D71 3.02350 -0.00002 0.00000 -0.00006 -0.00052 3.02298 D72 2.55692 0.00013 0.00000 0.00262 0.00256 2.55948 D73 3.01995 0.00002 0.00000 0.00178 0.00141 3.02137 D74 2.14583 0.00027 0.00000 0.01344 0.01330 2.15913 D75 -1.95971 0.00000 0.00000 -0.00666 -0.00682 -1.96653 D76 3.08293 -0.00003 0.00000 0.00407 0.00417 3.08711 D77 -2.73722 -0.00014 0.00000 0.00323 0.00302 -2.73419 D78 2.67185 0.00012 0.00000 0.01489 0.01491 2.68676 D79 -1.43369 -0.00016 0.00000 -0.00521 -0.00522 -1.43890 D80 2.04714 0.00022 0.00000 0.00997 0.01029 2.05743 D81 2.51017 0.00011 0.00000 0.00913 0.00914 2.51931 D82 1.63605 0.00037 0.00000 0.02078 0.02103 1.65708 D83 -2.46949 0.00009 0.00000 0.00069 0.00090 -2.46858 D84 -2.03757 -0.00019 0.00000 -0.00376 -0.00386 -2.04143 D85 -0.92539 0.00041 0.00000 0.02258 0.02231 -0.90308 D86 0.41507 0.00010 0.00000 -0.00016 -0.00010 0.41497 D87 0.05847 0.00018 0.00000 -0.00136 -0.00096 0.05751 D88 -1.65779 0.00057 0.00000 0.03086 0.03090 -1.62688 D89 1.24257 -0.00057 0.00000 -0.04006 -0.03964 1.20294 D90 -1.28112 -0.00137 0.00000 -0.07447 -0.07419 -1.35531 D91 -1.63772 -0.00129 0.00000 -0.07567 -0.07504 -1.71276 D92 2.92921 -0.00090 0.00000 -0.04345 -0.04318 2.88603 D93 -0.45361 -0.00204 0.00000 -0.11437 -0.11372 -0.56734 D94 2.29949 0.00057 0.00000 0.02896 0.02870 2.32819 D95 1.94289 0.00065 0.00000 0.02776 0.02785 1.97073 D96 0.22663 0.00105 0.00000 0.05998 0.05971 0.28634 D97 3.12699 -0.00010 0.00000 -0.01094 -0.01083 3.11616 D98 -0.43047 0.00000 0.00000 0.00502 0.00514 -0.42533 D99 -2.30211 -0.00064 0.00000 -0.03201 -0.03165 -2.33375 D100 1.27254 0.00131 0.00000 0.07505 0.07490 1.34744 D101 -0.07476 -0.00008 0.00000 0.00582 0.00553 -0.06923 D102 -1.94639 -0.00073 0.00000 -0.03122 -0.03126 -1.97765 D103 1.62825 0.00123 0.00000 0.07585 0.07530 1.70355 D104 -1.25785 0.00073 0.00000 0.04683 0.04652 -1.21133 D105 -3.12948 0.00008 0.00000 0.00979 0.00973 -3.11976 D106 0.44517 0.00204 0.00000 0.11686 0.11628 0.56144 D107 1.64254 -0.00042 0.00000 -0.02412 -0.02409 1.61845 D108 -0.22909 -0.00106 0.00000 -0.06115 -0.06088 -0.28997 D109 -2.93763 0.00090 0.00000 0.04591 0.04567 -2.89196 Item Value Threshold Converged? Maximum Force 0.002047 0.000450 NO RMS Force 0.000587 0.000300 NO Maximum Displacement 0.066069 0.001800 NO RMS Displacement 0.010646 0.001200 NO Predicted change in Energy=-2.865945D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234650 -0.263481 -0.337104 2 1 0 1.291790 -1.304379 -0.079350 3 1 0 2.155811 0.277536 -0.213066 4 6 0 0.027999 0.401111 -0.185014 5 1 0 0.026933 1.476143 -0.213797 6 6 0 -1.173276 -0.265684 -0.367378 7 1 0 -2.098273 0.273685 -0.265622 8 1 0 -1.235608 -1.307032 -0.112508 9 6 0 1.262291 -0.576021 -2.358581 10 1 0 1.329460 0.464209 -2.616640 11 1 0 2.184996 -1.119786 -2.458001 12 6 0 0.058742 -1.238783 -2.541267 13 1 0 0.055791 -2.313804 -2.512177 14 6 0 -1.145619 -0.570091 -2.389732 15 1 0 -2.068980 -1.106807 -2.515905 16 1 0 -1.198026 0.471775 -2.644583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073857 0.000000 3 H 1.075463 1.807447 0.000000 4 C 1.385937 2.125331 2.131582 0.000000 5 H 2.121338 3.057652 2.443109 1.075417 0.000000 6 C 2.408118 2.690427 3.376643 1.385978 2.120861 7 H 3.376689 3.743996 4.254410 2.131611 2.442353 8 H 2.691026 2.527617 3.744688 2.125962 3.057831 9 C 2.045683 2.392963 2.475919 2.683777 3.215212 10 H 2.394746 3.093083 2.548503 2.758730 2.914488 11 H 2.476817 2.547523 2.644446 3.483136 4.053706 12 C 2.681848 2.754223 3.481011 2.870910 3.576163 13 H 3.213172 2.909516 4.051053 3.575923 4.432502 14 C 3.158001 3.437733 4.044228 2.679812 3.208838 15 H 4.046276 4.155793 5.006828 3.479108 4.045266 16 H 3.432634 3.991783 4.147074 2.749111 2.901379 6 7 8 9 10 6 C 0.000000 7 H 1.075589 0.000000 8 H 1.073894 1.807291 0.000000 9 C 3.161200 4.049181 3.437837 0.000000 10 H 3.443198 4.160882 3.998443 1.073865 0.000000 11 H 4.046997 5.009459 4.151739 1.075616 1.807249 12 C 2.681526 3.481211 2.752975 1.386058 2.126167 13 H 3.210228 4.047481 2.905119 2.121113 3.057859 14 C 2.045322 2.476156 2.395189 2.408118 2.692077 15 H 2.475064 2.640150 2.551650 3.376959 3.745349 16 H 2.393768 2.551302 3.094669 2.689392 2.527652 11 12 13 14 15 11 H 0.000000 12 C 2.131209 0.000000 13 H 2.441747 1.075419 0.000000 14 C 3.376362 1.385856 2.121065 0.000000 15 H 4.254390 2.131962 2.443668 1.075444 0.000000 16 H 3.743356 2.125123 3.057620 1.073862 1.807496 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971592 1.218033 0.258001 2 1 0 -0.793305 1.276508 1.315339 3 1 0 -1.275855 2.144989 -0.194546 4 6 0 -1.406840 0.019346 -0.284708 5 1 0 -1.807264 0.023171 -1.282790 6 6 0 -1.006527 -1.189828 0.261717 7 1 0 -1.338444 -2.108955 -0.187649 8 1 0 -0.828569 -1.250861 1.319004 9 6 0 1.007790 1.190458 -0.257851 10 1 0 0.833329 1.256235 -1.315405 11 1 0 1.339248 2.107333 0.196490 12 6 0 1.406736 -0.020978 0.284757 13 1 0 1.806769 -0.028809 1.282974 14 6 0 0.970430 -1.217367 -0.261947 15 1 0 1.274887 -2.146557 0.185816 16 1 0 0.789221 -1.271029 -1.319049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5987192 4.0031287 2.4666280 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 231.6287384426 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) = -231.618973741 A.U. after 11 cycles Convg = 0.5424D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000388269 -0.001037871 -0.003435379 2 1 0.000639049 0.000665562 0.001700814 3 1 0.000015931 -0.000239453 0.000293074 4 6 -0.000023295 0.000188305 0.005133769 5 1 0.000046098 0.000136551 -0.000520011 6 6 -0.000270006 -0.000843297 -0.003515465 7 1 0.000047924 -0.000255673 0.000225268 8 1 -0.000595716 0.000668520 0.001590963 9 6 0.000220796 0.000853131 0.003435048 10 1 0.000548793 -0.000636795 -0.001555938 11 1 -0.000026004 0.000310251 -0.000215316 12 6 0.000139351 -0.000182537 -0.005140397 13 1 -0.000018558 -0.000135911 0.000513316 14 6 -0.000438400 0.000991412 0.003523701 15 1 0.000008864 0.000191940 -0.000307936 16 1 -0.000683096 -0.000674136 -0.001725510 ------------------------------------------------------------------- Cartesian Forces: Max 0.005140397 RMS 0.001583914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000713775 RMS 0.000211246 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02335 0.00234 0.00614 0.00741 0.00785 Eigenvalues --- 0.00830 0.00875 0.00998 0.01124 0.01202 Eigenvalues --- 0.01233 0.01238 0.01295 0.01335 0.01456 Eigenvalues --- 0.01526 0.01627 0.01811 0.01956 0.02040 Eigenvalues --- 0.03014 0.03327 0.03559 0.04356 0.05458 Eigenvalues --- 0.06089 0.06093 0.07275 0.18825 0.23425 Eigenvalues --- 0.23802 0.26406 0.26430 0.28602 0.28832 Eigenvalues --- 0.28938 0.31409 0.31850 0.32000 0.33709 Eigenvalues --- 0.39029 0.39081 Eigenvectors required to have negative eigenvalues: R21 R4 R6 R24 R10 1 -0.30372 0.30138 0.21380 -0.21302 0.19198 R22 D90 D33 D3 D105 1 -0.19076 0.12089 0.12049 0.11765 -0.11756 RFO step: Lambda0=1.931718872D-08 Lambda=-6.69905238D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00562637 RMS(Int)= 0.00013459 Iteration 2 RMS(Cart)= 0.00006487 RMS(Int)= 0.00010451 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02930 -0.00027 0.00000 0.00116 0.00136 2.03065 R2 2.03233 0.00008 0.00000 0.00078 0.00080 2.03313 R3 2.61904 0.00052 0.00000 0.00577 0.00581 2.62485 R4 3.86578 -0.00045 0.00000 -0.04423 -0.04425 3.82153 R5 4.52541 0.00003 0.00000 -0.00118 -0.00125 4.52417 R6 4.68051 -0.00033 0.00000 -0.03377 -0.03376 4.64675 R7 5.06796 0.00019 0.00000 -0.00752 -0.00759 5.06037 R8 4.52204 0.00005 0.00000 0.00223 0.00215 4.52419 R9 5.20473 0.00069 0.00000 0.04339 0.04340 5.24813 R10 4.67881 -0.00026 0.00000 -0.03105 -0.03103 4.64778 R11 2.03224 0.00015 0.00000 0.00055 0.00055 2.03279 R12 2.61912 0.00049 0.00000 0.00571 0.00578 2.62490 R13 5.07160 0.00014 0.00000 -0.01235 -0.01243 5.05918 R14 5.21324 0.00060 0.00000 0.03417 0.03420 5.24744 R15 5.42523 0.00044 0.00000 0.01620 0.01627 5.44151 R16 5.06411 0.00020 0.00000 -0.00535 -0.00545 5.05866 R17 5.19507 0.00071 0.00000 0.04902 0.04901 5.24408 R18 2.03257 0.00006 0.00000 0.00044 0.00048 2.03305 R19 2.02937 -0.00027 0.00000 0.00102 0.00120 2.03057 R20 5.06735 0.00015 0.00000 -0.00981 -0.00993 5.05742 R21 3.86510 -0.00046 0.00000 -0.04456 -0.04460 3.82050 R22 4.67719 -0.00025 0.00000 -0.02985 -0.02983 4.64737 R23 4.52357 0.00004 0.00000 0.00051 0.00045 4.52401 R24 4.67926 -0.00033 0.00000 -0.03305 -0.03304 4.64621 R25 5.20237 0.00062 0.00000 0.04098 0.04100 5.24337 R26 4.52625 0.00002 0.00000 -0.00215 -0.00220 4.52405 R27 2.02931 -0.00026 0.00000 0.00099 0.00117 2.03048 R28 2.03262 0.00005 0.00000 0.00044 0.00046 2.03308 R29 2.61927 0.00046 0.00000 0.00554 0.00560 2.62487 R30 2.03225 0.00015 0.00000 0.00055 0.00055 2.03279 R31 2.61889 0.00054 0.00000 0.00596 0.00601 2.62490 R32 2.03229 0.00008 0.00000 0.00080 0.00083 2.03313 R33 2.02931 -0.00026 0.00000 0.00116 0.00137 2.03067 A1 1.99803 -0.00014 0.00000 -0.01170 -0.01202 1.98601 A2 2.07692 -0.00010 0.00000 -0.00236 -0.00280 2.07413 A3 2.11872 0.00026 0.00000 0.02221 0.02211 2.14083 A4 1.42023 0.00029 0.00000 0.01665 0.01665 1.43688 A5 2.08500 -0.00002 0.00000 -0.00668 -0.00680 2.07820 A6 1.49373 0.00010 0.00000 0.00110 0.00114 1.49487 A7 1.51480 0.00002 0.00000 0.00500 0.00501 1.51981 A8 2.28273 0.00013 0.00000 0.00558 0.00555 2.28828 A9 2.20659 0.00013 0.00000 0.01434 0.01435 2.22093 A10 0.75942 -0.00004 0.00000 0.00075 0.00067 0.76009 A11 0.85731 -0.00001 0.00000 0.00150 0.00144 0.85875 A12 0.84829 0.00010 0.00000 0.00296 0.00294 0.85123 A13 2.06835 -0.00004 0.00000 -0.00412 -0.00430 2.06406 A14 2.10537 -0.00004 0.00000 -0.00347 -0.00386 2.10151 A15 1.68829 -0.00003 0.00000 -0.00851 -0.00855 1.67974 A16 1.87803 -0.00012 0.00000 -0.01175 -0.01181 1.86623 A17 2.06752 -0.00003 0.00000 -0.00359 -0.00377 2.06375 A18 1.92063 -0.00010 0.00000 -0.01038 -0.01044 1.91018 A19 1.52479 -0.00001 0.00000 -0.00911 -0.00911 1.51568 A20 2.15202 -0.00011 0.00000 -0.01393 -0.01400 2.13802 A21 1.91753 -0.00010 0.00000 -0.00852 -0.00860 1.90894 A22 1.52069 -0.00001 0.00000 -0.00645 -0.00644 1.51425 A23 1.68796 -0.00006 0.00000 -0.00930 -0.00936 1.67859 A24 1.87960 -0.00016 0.00000 -0.01360 -0.01366 1.86594 A25 0.93124 0.00015 0.00000 0.00298 0.00290 0.93414 A26 1.03546 0.00006 0.00000 0.00096 0.00088 1.03634 A27 0.77359 -0.00006 0.00000 -0.00325 -0.00331 0.77028 A28 1.03530 0.00006 0.00000 0.00125 0.00117 1.03647 A29 0.95355 0.00007 0.00000 0.00099 0.00096 0.95450 A30 0.77441 -0.00006 0.00000 -0.00400 -0.00407 0.77034 A31 2.08481 -0.00002 0.00000 -0.00653 -0.00667 2.07815 A32 2.07785 -0.00011 0.00000 -0.00332 -0.00376 2.07409 A33 2.20356 0.00018 0.00000 0.01748 0.01747 2.22104 A34 1.99753 -0.00013 0.00000 -0.01126 -0.01159 1.98594 A35 2.28338 0.00013 0.00000 0.00513 0.00508 2.28846 A36 1.51208 0.00000 0.00000 0.00614 0.00614 1.51822 A37 1.49735 0.00007 0.00000 -0.00149 -0.00142 1.49592 A38 1.42577 0.00028 0.00000 0.01293 0.01295 1.43872 A39 2.12224 0.00024 0.00000 0.01953 0.01938 2.14161 A40 0.84893 0.00012 0.00000 0.00284 0.00284 0.85176 A41 0.85705 0.00001 0.00000 0.00193 0.00188 0.85893 A42 0.75999 -0.00005 0.00000 0.00015 0.00007 0.76006 A43 0.75993 -0.00005 0.00000 0.00018 0.00010 0.76002 A44 0.85673 0.00001 0.00000 0.00213 0.00207 0.85881 A45 2.12111 0.00024 0.00000 0.01991 0.01980 2.14091 A46 1.49431 0.00007 0.00000 -0.00004 0.00000 1.49431 A47 0.84817 0.00012 0.00000 0.00326 0.00325 0.85142 A48 1.42197 0.00028 0.00000 0.01500 0.01500 1.43697 A49 1.51556 -0.00001 0.00000 0.00375 0.00375 1.51932 A50 2.20486 0.00018 0.00000 0.01653 0.01654 2.22140 A51 2.28293 0.00012 0.00000 0.00496 0.00493 2.28786 A52 1.99746 -0.00013 0.00000 -0.01113 -0.01141 1.98604 A53 2.07810 -0.00010 0.00000 -0.00313 -0.00355 2.07455 A54 2.08400 -0.00002 0.00000 -0.00614 -0.00628 2.07772 A55 0.93128 0.00015 0.00000 0.00293 0.00286 0.93413 A56 1.03570 0.00006 0.00000 0.00083 0.00075 1.03646 A57 1.92038 -0.00011 0.00000 -0.01034 -0.01041 1.90996 A58 1.68676 -0.00003 0.00000 -0.00766 -0.00773 1.67903 A59 0.77384 -0.00006 0.00000 -0.00362 -0.00368 0.77016 A60 1.03524 0.00006 0.00000 0.00118 0.00109 1.03633 A61 0.95366 0.00007 0.00000 0.00085 0.00081 0.95448 A62 1.52402 -0.00001 0.00000 -0.00852 -0.00852 1.51551 A63 1.87844 -0.00013 0.00000 -0.01215 -0.01221 1.86623 A64 0.77424 -0.00006 0.00000 -0.00372 -0.00378 0.77046 A65 2.15169 -0.00011 0.00000 -0.01359 -0.01366 2.13802 A66 1.68965 -0.00005 0.00000 -0.01031 -0.01035 1.67931 A67 1.91725 -0.00010 0.00000 -0.00802 -0.00809 1.90916 A68 1.87951 -0.00015 0.00000 -0.01352 -0.01357 1.86593 A69 1.52084 -0.00001 0.00000 -0.00643 -0.00642 1.51442 A70 2.06781 -0.00004 0.00000 -0.00384 -0.00405 2.06376 A71 2.10537 -0.00004 0.00000 -0.00345 -0.00384 2.10154 A72 2.06802 -0.00004 0.00000 -0.00385 -0.00401 2.06402 A73 0.84898 0.00011 0.00000 0.00261 0.00260 0.85158 A74 0.85763 0.00000 0.00000 0.00129 0.00124 0.85886 A75 2.28287 0.00014 0.00000 0.00610 0.00605 2.28892 A76 0.75949 -0.00004 0.00000 0.00072 0.00064 0.76013 A77 2.20504 0.00014 0.00000 0.01554 0.01552 2.22055 A78 1.51114 0.00004 0.00000 0.00761 0.00762 1.51876 A79 1.42447 0.00029 0.00000 0.01412 0.01414 1.43862 A80 1.49646 0.00010 0.00000 0.00000 0.00006 1.49653 A81 2.12035 0.00026 0.00000 0.02132 0.02117 2.14153 A82 2.08577 -0.00002 0.00000 -0.00706 -0.00718 2.07858 A83 2.07670 -0.00010 0.00000 -0.00255 -0.00300 2.07369 A84 1.99814 -0.00014 0.00000 -0.01186 -0.01223 1.98591 D1 2.88828 -0.00023 0.00000 -0.01669 -0.01671 2.87157 D2 -0.56505 -0.00065 0.00000 -0.05771 -0.05763 -0.62268 D3 -1.35340 -0.00039 0.00000 -0.03438 -0.03441 -1.38781 D4 -1.71133 -0.00033 0.00000 -0.03285 -0.03279 -1.74413 D5 0.28764 0.00033 0.00000 0.02871 0.02862 0.31625 D6 3.11749 -0.00009 0.00000 -0.01231 -0.01230 3.10519 D7 2.32914 0.00017 0.00000 0.01102 0.01092 2.34006 D8 1.97120 0.00023 0.00000 0.01256 0.01254 1.98374 D9 -1.62690 0.00020 0.00000 0.01534 0.01532 -1.61158 D10 1.20295 -0.00022 0.00000 -0.02568 -0.02560 1.17736 D11 0.41460 0.00004 0.00000 -0.00235 -0.00237 0.41222 D12 0.05667 0.00010 0.00000 -0.00081 -0.00076 0.05591 D13 -2.55928 0.00002 0.00000 0.00650 0.00649 -2.55278 D14 -3.02113 0.00014 0.00000 0.00851 0.00858 -3.01255 D15 1.97285 0.00004 0.00000 0.00885 0.00891 1.98176 D16 -2.15286 -0.00006 0.00000 -0.00341 -0.00333 -2.15620 D17 -2.06734 -0.00008 0.00000 -0.00349 -0.00357 -2.07091 D18 -2.52920 0.00003 0.00000 -0.00147 -0.00149 -2.53068 D19 2.46479 -0.00007 0.00000 -0.00113 -0.00116 2.46363 D20 -1.66092 -0.00017 0.00000 -0.01339 -0.01340 -1.67432 D21 -3.09639 0.00003 0.00000 -0.00236 -0.00239 -3.09878 D22 2.72494 0.00014 0.00000 -0.00035 -0.00030 2.72464 D23 1.43574 0.00004 0.00000 -0.00001 0.00003 1.43577 D24 -2.68997 -0.00006 0.00000 -0.01227 -0.01221 -2.70219 D25 -2.03441 -0.00001 0.00000 0.00342 0.00343 -2.03098 D26 -3.11845 0.00007 0.00000 0.01190 0.01190 -3.10655 D27 0.56376 0.00064 0.00000 0.05796 0.05788 0.62164 D28 -1.21080 0.00021 0.00000 0.02973 0.02969 -1.18111 D29 -0.28845 -0.00035 0.00000 -0.02920 -0.02910 -0.31755 D30 -2.88942 0.00022 0.00000 0.01686 0.01688 -2.87254 D31 1.61920 -0.00021 0.00000 -0.01136 -0.01131 1.60789 D32 -2.33312 -0.00017 0.00000 -0.00895 -0.00886 -2.34198 D33 1.34909 0.00039 0.00000 0.03711 0.03712 1.38621 D34 -0.42547 -0.00004 0.00000 0.00888 0.00893 -0.41654 D35 -1.97753 -0.00023 0.00000 -0.00893 -0.00893 -1.98646 D36 1.70468 0.00034 0.00000 0.03713 0.03705 1.74173 D37 -0.06988 -0.00009 0.00000 0.00890 0.00886 -0.06102 D38 2.46655 -0.00009 0.00000 -0.00243 -0.00246 2.46410 D39 1.43643 0.00004 0.00000 -0.00003 0.00001 1.43644 D40 1.97515 0.00003 0.00000 0.00746 0.00751 1.98266 D41 -1.65902 -0.00020 0.00000 -0.01528 -0.01528 -1.67430 D42 -2.68914 -0.00006 0.00000 -0.01288 -0.01281 -2.70196 D43 -2.15042 -0.00008 0.00000 -0.00539 -0.00532 -2.15574 D44 -2.06540 -0.00012 0.00000 -0.00539 -0.00548 -2.07088 D45 -3.09552 0.00002 0.00000 -0.00299 -0.00301 -3.09853 D46 -2.55680 0.00000 0.00000 0.00451 0.00449 -2.55231 D47 -2.52793 0.00000 0.00000 -0.00270 -0.00271 -2.53065 D48 2.72513 0.00014 0.00000 -0.00030 -0.00024 2.72489 D49 -3.01934 0.00012 0.00000 0.00719 0.00726 -3.01208 D50 -0.90915 0.00013 0.00000 0.00684 0.00681 -0.90234 D51 2.42608 -0.00012 0.00000 -0.00439 -0.00444 2.42165 D52 -2.42457 0.00011 0.00000 0.00358 0.00364 -2.42093 D53 -3.13713 -0.00001 0.00000 -0.00305 -0.00303 -3.14016 D54 1.70542 -0.00021 0.00000 -0.00577 -0.00588 1.69954 D55 3.13796 0.00001 0.00000 0.00219 0.00219 3.14015 D56 2.42540 -0.00011 0.00000 -0.00444 -0.00447 2.42092 D57 3.13785 0.00001 0.00000 0.00236 0.00236 3.14020 D58 -1.71281 0.00023 0.00000 0.01032 0.01043 -1.70237 D59 -2.42537 0.00011 0.00000 0.00370 0.00377 -2.42160 D60 2.68771 0.00006 0.00000 0.01336 0.01333 2.70104 D61 1.65905 0.00017 0.00000 0.01424 0.01429 1.67334 D62 2.16155 0.00004 0.00000 -0.00195 -0.00199 2.15956 D63 -1.43793 -0.00004 0.00000 0.00109 0.00104 -1.43690 D64 -2.46659 0.00007 0.00000 0.00198 0.00200 -2.46460 D65 -1.96409 -0.00005 0.00000 -0.01422 -0.01428 -1.97838 D66 3.08797 -0.00002 0.00000 0.00769 0.00768 3.09565 D67 2.05931 0.00010 0.00000 0.00857 0.00864 2.06795 D68 2.56181 -0.00003 0.00000 -0.00762 -0.00764 2.55417 D69 -2.73404 -0.00013 0.00000 0.00597 0.00591 -2.72813 D70 2.52048 -0.00002 0.00000 0.00686 0.00687 2.52735 D71 3.02298 -0.00014 0.00000 -0.00933 -0.00941 3.01358 D72 2.55948 0.00000 0.00000 -0.00570 -0.00571 2.55377 D73 3.02137 -0.00013 0.00000 -0.00809 -0.00816 3.01321 D74 2.15913 0.00006 0.00000 0.00009 0.00006 2.15919 D75 -1.96653 -0.00004 0.00000 -0.01262 -0.01267 -1.97920 D76 3.08711 0.00000 0.00000 0.00834 0.00833 3.09544 D77 -2.73419 -0.00013 0.00000 0.00596 0.00588 -2.72831 D78 2.68676 0.00006 0.00000 0.01414 0.01410 2.70086 D79 -1.43890 -0.00004 0.00000 0.00143 0.00137 -1.43753 D80 2.05743 0.00013 0.00000 0.01047 0.01054 2.06797 D81 2.51931 0.00001 0.00000 0.00809 0.00809 2.52741 D82 1.65708 0.00020 0.00000 0.01626 0.01631 1.67339 D83 -2.46858 0.00010 0.00000 0.00356 0.00358 -2.46500 D84 -2.04143 0.00000 0.00000 0.00764 0.00765 -2.03377 D85 -0.90308 0.00012 0.00000 0.00326 0.00325 -0.89984 D86 0.41497 0.00005 0.00000 -0.00231 -0.00233 0.41264 D87 0.05751 0.00011 0.00000 -0.00120 -0.00114 0.05637 D88 -1.62688 0.00022 0.00000 0.01586 0.01584 -1.61104 D89 1.20294 -0.00020 0.00000 -0.02506 -0.02497 1.17796 D90 -1.35531 -0.00038 0.00000 -0.03294 -0.03295 -1.38825 D91 -1.71276 -0.00032 0.00000 -0.03182 -0.03177 -1.74453 D92 2.88603 -0.00021 0.00000 -0.01476 -0.01478 2.87125 D93 -0.56734 -0.00064 0.00000 -0.05568 -0.05560 -0.62293 D94 2.32819 0.00017 0.00000 0.01154 0.01146 2.33965 D95 1.97073 0.00023 0.00000 0.01266 0.01264 1.98337 D96 0.28634 0.00034 0.00000 0.02972 0.02963 0.31597 D97 3.11616 -0.00008 0.00000 -0.01120 -0.01119 3.10497 D98 -0.42533 -0.00002 0.00000 0.00915 0.00922 -0.41611 D99 -2.33375 -0.00017 0.00000 -0.00876 -0.00865 -2.34240 D100 1.34744 0.00040 0.00000 0.03830 0.03833 1.38578 D101 -0.06923 -0.00008 0.00000 0.00874 0.00871 -0.06051 D102 -1.97765 -0.00023 0.00000 -0.00916 -0.00916 -1.98681 D103 1.70355 0.00034 0.00000 0.03790 0.03782 1.74137 D104 -1.21133 0.00023 0.00000 0.03087 0.03083 -1.18050 D105 -3.11976 0.00008 0.00000 0.01296 0.01296 -3.10679 D106 0.56144 0.00066 0.00000 0.06002 0.05994 0.62139 D107 1.61845 -0.00019 0.00000 -0.01006 -0.01000 1.60845 D108 -0.28997 -0.00034 0.00000 -0.02796 -0.02787 -0.31784 D109 -2.89196 0.00024 0.00000 0.01909 0.01911 -2.87284 Item Value Threshold Converged? Maximum Force 0.000714 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.026450 0.001800 NO RMS Displacement 0.005629 0.001200 NO Predicted change in Energy=-3.550899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236790 -0.268978 -0.347393 2 1 0 1.302653 -1.304606 -0.068376 3 1 0 2.155893 0.274899 -0.217101 4 6 0 0.029178 0.395582 -0.175978 5 1 0 0.029760 1.470668 -0.212546 6 6 0 -1.173783 -0.268401 -0.379538 7 1 0 -2.095743 0.275640 -0.272549 8 1 0 -1.247233 -1.304209 -0.103272 9 6 0 1.262455 -0.570702 -2.346860 10 1 0 1.337964 0.464659 -2.624055 11 1 0 2.183491 -1.116594 -2.452565 12 6 0 0.058705 -1.233236 -2.550369 13 1 0 0.056825 -2.308322 -2.513823 14 6 0 -1.148143 -0.567251 -2.378885 15 1 0 -2.068111 -1.109339 -2.510515 16 1 0 -1.212022 0.468781 -2.656896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074575 0.000000 3 H 1.075885 1.801381 0.000000 4 C 1.389011 2.126959 2.130533 0.000000 5 H 2.121668 3.056662 2.439329 1.075708 0.000000 6 C 2.410788 2.702457 3.377618 1.389038 2.121501 7 H 3.377571 3.753392 4.251997 2.130493 2.439151 8 H 2.702160 2.550124 3.753372 2.126922 3.056565 9 C 2.022267 2.394101 2.459501 2.677201 3.200316 10 H 2.394087 3.108543 2.549204 2.776828 2.922127 11 H 2.458953 2.548643 2.633309 3.480028 4.043534 12 C 2.677831 2.777190 3.480920 2.879522 3.574541 13 H 3.200728 2.922284 4.044014 3.574546 4.424632 14 C 3.147036 3.447976 4.037224 2.676925 3.198998 15 H 4.038276 4.167039 5.001807 3.480441 4.042049 16 H 3.445980 4.021060 4.163297 2.775048 2.919014 6 7 8 9 10 6 C 0.000000 7 H 1.075842 0.000000 8 H 1.074530 1.801262 0.000000 9 C 3.145950 4.036899 3.445323 0.000000 10 H 3.447334 4.166011 4.020756 1.074482 0.000000 11 H 4.035860 5.000263 4.162240 1.075862 1.801301 12 C 2.676273 3.479485 2.774670 1.389021 2.127153 13 H 3.198569 4.041499 2.918829 2.121495 3.056614 14 C 2.021721 2.458670 2.394022 2.410813 2.702901 15 H 2.459280 2.631999 2.550810 3.377808 3.753892 16 H 2.394005 2.550171 3.108975 2.701793 2.550201 11 12 13 14 15 11 H 0.000000 12 C 2.130231 0.000000 13 H 2.438581 1.075708 0.000000 14 C 3.377424 1.389038 2.121670 0.000000 15 H 4.252004 2.130795 2.439861 1.075884 0.000000 16 H 3.752956 2.126725 3.056590 1.074585 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 -0.984228 1.200867 0.256258 2 1 0 -0.831040 1.272147 1.317467 3 1 0 -1.312491 2.119481 -0.197525 4 6 0 -1.412414 -0.007139 -0.279212 5 1 0 -1.803464 -0.009993 -1.281319 6 6 0 -0.971334 -1.209886 0.257701 7 1 0 -1.290787 -2.132459 -0.194234 8 1 0 -0.816497 -1.277935 1.318836 9 6 0 0.971956 1.210097 -0.256405 10 1 0 0.818162 1.280199 -1.317510 11 1 0 1.290954 2.131763 0.197743 12 6 0 1.412411 0.006558 0.279201 13 1 0 1.803472 0.008113 1.281307 14 6 0 0.983604 -1.200688 -0.257556 15 1 0 1.312383 -2.120185 0.194061 16 1 0 0.829345 -1.269978 -1.318751 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5939292 4.0300756 2.4721498 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 231.7591200594 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) = -231.619318676 A.U. after 11 cycles Convg = 0.7233D-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 0.000161769 -0.000244783 0.000016015 2 1 -0.000011247 0.000224431 -0.000123827 3 1 0.000033213 0.000109260 -0.000107111 4 6 0.000056338 -0.000186803 0.000164003 5 1 0.000018065 0.000067118 -0.000003117 6 6 -0.000308151 -0.000249608 -0.000068065 7 1 -0.000058863 0.000133799 -0.000088233 8 1 0.000004298 0.000196454 -0.000087437 9 6 0.000251140 0.000120784 -0.000013971 10 1 -0.000038110 -0.000164550 0.000102599 11 1 0.000067142 -0.000094466 0.000073825 12 6 0.000093612 0.000189796 -0.000163957 13 1 -0.000017054 -0.000066951 0.000002926 14 6 -0.000215864 0.000335564 0.000069556 15 1 -0.000014481 -0.000140566 0.000127008 16 1 -0.000021807 -0.000229481 0.000099786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335564 RMS 0.000141368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000156848 RMS 0.000039536 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02327 0.00233 0.00613 0.00733 0.00784 Eigenvalues --- 0.00804 0.00874 0.00997 0.01122 0.01199 Eigenvalues --- 0.01229 0.01234 0.01302 0.01332 0.01482 Eigenvalues --- 0.01556 0.01623 0.01803 0.01951 0.02039 Eigenvalues --- 0.03008 0.03315 0.03550 0.04339 0.05407 Eigenvalues --- 0.06026 0.06028 0.07192 0.18750 0.23352 Eigenvalues --- 0.23721 0.26309 0.26359 0.28531 0.28711 Eigenvalues --- 0.28834 0.31377 0.31816 0.31941 0.33691 Eigenvalues --- 0.39030 0.39079 Eigenvectors required to have negative eigenvalues: R21 R4 R24 R6 R22 1 -0.30574 0.30140 -0.21379 0.21300 -0.19142 R10 D33 D90 R20 R13 1 0.19119 0.11991 0.11889 -0.11880 0.11703 RFO step: Lambda0=7.701595191D-08 Lambda=-6.60679728D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00113059 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03065 -0.00015 0.00000 -0.00061 -0.00061 2.03004 R2 2.03313 0.00007 0.00000 0.00014 0.00014 2.03327 R3 2.62485 0.00010 0.00000 0.00053 0.00053 2.62538 R4 3.82153 -0.00002 0.00000 -0.00268 -0.00268 3.81885 R5 4.52417 -0.00005 0.00000 -0.00261 -0.00261 4.52156 R6 4.64675 0.00000 0.00000 -0.00277 -0.00277 4.64397 R7 5.06037 0.00002 0.00000 -0.00136 -0.00136 5.05900 R8 4.52419 -0.00007 0.00000 -0.00291 -0.00291 4.52128 R9 5.24813 -0.00001 0.00000 -0.00028 -0.00028 5.24785 R10 4.64778 -0.00003 0.00000 -0.00365 -0.00365 4.64414 R11 2.03279 0.00007 0.00000 0.00026 0.00026 2.03305 R12 2.62490 0.00016 0.00000 0.00054 0.00055 2.62545 R13 5.05918 0.00006 0.00000 -0.00038 -0.00038 5.05880 R14 5.24744 0.00001 0.00000 0.00045 0.00045 5.24789 R15 5.44151 -0.00001 0.00000 -0.00036 -0.00036 5.44115 R16 5.05866 0.00003 0.00000 -0.00005 -0.00005 5.05861 R17 5.24408 0.00001 0.00000 0.00285 0.00284 5.24692 R18 2.03305 0.00010 0.00000 0.00017 0.00018 2.03322 R19 2.03057 -0.00014 0.00000 -0.00049 -0.00049 2.03008 R20 5.05742 0.00006 0.00000 0.00104 0.00104 5.05846 R21 3.82050 -0.00004 0.00000 -0.00214 -0.00214 3.81835 R22 4.64737 -0.00005 0.00000 -0.00354 -0.00354 4.64383 R23 4.52401 -0.00007 0.00000 -0.00325 -0.00325 4.52076 R24 4.64621 -0.00002 0.00000 -0.00243 -0.00243 4.64379 R25 5.24337 0.00003 0.00000 0.00367 0.00367 5.24703 R26 4.52405 -0.00006 0.00000 -0.00302 -0.00302 4.52103 R27 2.03048 -0.00012 0.00000 -0.00041 -0.00041 2.03006 R28 2.03308 0.00008 0.00000 0.00017 0.00017 2.03325 R29 2.62487 0.00011 0.00000 0.00052 0.00053 2.62540 R30 2.03279 0.00007 0.00000 0.00026 0.00026 2.03305 R31 2.62490 0.00015 0.00000 0.00054 0.00055 2.62545 R32 2.03313 0.00008 0.00000 0.00014 0.00014 2.03327 R33 2.03067 -0.00015 0.00000 -0.00063 -0.00063 2.03004 A1 1.98601 0.00003 0.00000 0.00029 0.00029 1.98631 A2 2.07413 -0.00005 0.00000 0.00066 0.00066 2.07478 A3 2.14083 0.00000 0.00000 -0.00006 -0.00006 2.14077 A4 1.43688 0.00002 0.00000 -0.00106 -0.00106 1.43582 A5 2.07820 0.00002 0.00000 -0.00089 -0.00089 2.07730 A6 1.49487 0.00000 0.00000 -0.00159 -0.00159 1.49329 A7 1.51981 -0.00004 0.00000 -0.00011 -0.00011 1.51970 A8 2.28828 -0.00001 0.00000 -0.00060 -0.00060 2.28767 A9 2.22093 0.00002 0.00000 0.00113 0.00113 2.22207 A10 0.76009 0.00001 0.00000 0.00049 0.00049 0.76058 A11 0.85875 -0.00002 0.00000 0.00042 0.00042 0.85917 A12 0.85123 0.00004 0.00000 0.00038 0.00038 0.85162 A13 2.06406 -0.00002 0.00000 -0.00115 -0.00115 2.06291 A14 2.10151 0.00004 0.00000 0.00134 0.00133 2.10284 A15 1.67974 0.00004 0.00000 -0.00029 -0.00029 1.67945 A16 1.86623 0.00001 0.00000 0.00017 0.00017 1.86640 A17 2.06375 -0.00002 0.00000 -0.00074 -0.00074 2.06301 A18 1.91018 -0.00002 0.00000 -0.00074 -0.00074 1.90944 A19 1.51568 0.00001 0.00000 -0.00064 -0.00064 1.51504 A20 2.13802 -0.00002 0.00000 -0.00055 -0.00055 2.13746 A21 1.90894 -0.00002 0.00000 0.00042 0.00042 1.90936 A22 1.51425 0.00001 0.00000 0.00065 0.00065 1.51491 A23 1.67859 0.00004 0.00000 0.00064 0.00064 1.67923 A24 1.86594 0.00001 0.00000 0.00027 0.00027 1.86621 A25 0.93414 0.00005 0.00000 0.00062 0.00063 0.93476 A26 1.03634 0.00003 0.00000 0.00110 0.00110 1.03744 A27 0.77028 -0.00002 0.00000 0.00006 0.00006 0.77034 A28 1.03647 0.00002 0.00000 0.00093 0.00093 1.03741 A29 0.95450 0.00003 0.00000 0.00173 0.00173 0.95624 A30 0.77034 -0.00001 0.00000 0.00006 0.00006 0.77040 A31 2.07815 0.00003 0.00000 -0.00076 -0.00076 2.07739 A32 2.07409 -0.00006 0.00000 0.00053 0.00053 2.07461 A33 2.22104 0.00001 0.00000 0.00115 0.00114 2.22218 A34 1.98594 0.00004 0.00000 0.00029 0.00029 1.98623 A35 2.28846 0.00000 0.00000 -0.00061 -0.00061 2.28785 A36 1.51822 -0.00003 0.00000 0.00127 0.00128 1.51950 A37 1.49592 0.00000 0.00000 -0.00239 -0.00239 1.49353 A38 1.43872 0.00002 0.00000 -0.00255 -0.00255 1.43616 A39 2.14161 0.00000 0.00000 -0.00060 -0.00061 2.14100 A40 0.85176 0.00005 0.00000 -0.00002 -0.00002 0.85174 A41 0.85893 -0.00001 0.00000 0.00036 0.00036 0.85929 A42 0.76006 0.00001 0.00000 0.00058 0.00058 0.76063 A43 0.76002 0.00000 0.00000 0.00056 0.00056 0.76059 A44 0.85881 -0.00002 0.00000 0.00042 0.00042 0.85923 A45 2.14091 -0.00001 0.00000 0.00005 0.00005 2.14096 A46 1.49431 0.00001 0.00000 -0.00115 -0.00115 1.49317 A47 0.85142 0.00004 0.00000 0.00021 0.00021 0.85163 A48 1.43697 0.00002 0.00000 -0.00098 -0.00098 1.43599 A49 1.51932 -0.00003 0.00000 0.00030 0.00030 1.51962 A50 2.22140 0.00001 0.00000 0.00075 0.00075 2.22215 A51 2.28786 0.00000 0.00000 -0.00024 -0.00024 2.28761 A52 1.98604 0.00004 0.00000 0.00028 0.00028 1.98632 A53 2.07455 -0.00007 0.00000 0.00014 0.00014 2.07469 A54 2.07772 0.00003 0.00000 -0.00043 -0.00043 2.07729 A55 0.93413 0.00005 0.00000 0.00062 0.00062 0.93476 A56 1.03646 0.00002 0.00000 0.00095 0.00095 1.03740 A57 1.90996 -0.00002 0.00000 -0.00049 -0.00049 1.90947 A58 1.67903 0.00003 0.00000 0.00024 0.00024 1.67928 A59 0.77016 -0.00002 0.00000 0.00020 0.00020 0.77036 A60 1.03633 0.00003 0.00000 0.00110 0.00110 1.03744 A61 0.95448 0.00003 0.00000 0.00176 0.00176 0.95624 A62 1.51551 0.00001 0.00000 -0.00043 -0.00043 1.51507 A63 1.86623 0.00000 0.00000 0.00007 0.00007 1.86630 A64 0.77046 -0.00001 0.00000 -0.00008 -0.00008 0.77039 A65 2.13802 -0.00001 0.00000 -0.00055 -0.00055 2.13747 A66 1.67931 0.00005 0.00000 0.00007 0.00007 1.67938 A67 1.90916 -0.00002 0.00000 0.00018 0.00018 1.90934 A68 1.86593 0.00002 0.00000 0.00036 0.00036 1.86629 A69 1.51442 0.00001 0.00000 0.00047 0.00047 1.51488 A70 2.06376 -0.00003 0.00000 -0.00078 -0.00078 2.06298 A71 2.10154 0.00005 0.00000 0.00131 0.00130 2.10284 A72 2.06402 -0.00002 0.00000 -0.00109 -0.00109 2.06293 A73 0.85158 0.00006 0.00000 0.00013 0.00013 0.85171 A74 0.85886 -0.00001 0.00000 0.00038 0.00038 0.85925 A75 2.28892 0.00000 0.00000 -0.00108 -0.00109 2.28783 A76 0.76013 0.00001 0.00000 0.00049 0.00049 0.76062 A77 2.22055 0.00003 0.00000 0.00155 0.00155 2.22210 A78 1.51876 -0.00004 0.00000 0.00075 0.00075 1.51951 A79 1.43862 0.00002 0.00000 -0.00260 -0.00260 1.43602 A80 1.49653 -0.00001 0.00000 -0.00296 -0.00295 1.49357 A81 2.14153 0.00001 0.00000 -0.00069 -0.00069 2.14083 A82 2.07858 0.00002 0.00000 -0.00113 -0.00113 2.07745 A83 2.07369 -0.00005 0.00000 0.00097 0.00097 2.07467 A84 1.98591 0.00003 0.00000 0.00032 0.00032 1.98623 D1 2.87157 0.00001 0.00000 -0.00012 -0.00012 2.87145 D2 -0.62268 -0.00001 0.00000 -0.00202 -0.00202 -0.62470 D3 -1.38781 0.00000 0.00000 -0.00024 -0.00024 -1.38805 D4 -1.74413 0.00002 0.00000 0.00035 0.00035 -1.74378 D5 0.31625 -0.00002 0.00000 -0.00032 -0.00032 0.31594 D6 3.10519 -0.00003 0.00000 -0.00222 -0.00222 3.10297 D7 2.34006 -0.00002 0.00000 -0.00044 -0.00044 2.33962 D8 1.98374 0.00000 0.00000 0.00015 0.00015 1.98389 D9 -1.61158 0.00000 0.00000 -0.00023 -0.00023 -1.61181 D10 1.17736 -0.00001 0.00000 -0.00213 -0.00213 1.17523 D11 0.41222 0.00000 0.00000 -0.00035 -0.00035 0.41188 D12 0.05591 0.00001 0.00000 0.00024 0.00023 0.05614 D13 -2.55278 0.00002 0.00000 0.00236 0.00236 -2.55042 D14 -3.01255 0.00006 0.00000 0.00312 0.00312 -3.00944 D15 1.98176 0.00002 0.00000 0.00166 0.00166 1.98342 D16 -2.15620 0.00000 0.00000 0.00038 0.00038 -2.15581 D17 -2.07091 -0.00002 0.00000 -0.00003 -0.00003 -2.07094 D18 -2.53068 0.00002 0.00000 0.00073 0.00073 -2.52996 D19 2.46363 -0.00002 0.00000 -0.00073 -0.00073 2.46290 D20 -1.67432 -0.00004 0.00000 -0.00201 -0.00201 -1.67633 D21 -3.09878 -0.00002 0.00000 -0.00033 -0.00033 -3.09911 D22 2.72464 0.00002 0.00000 0.00042 0.00042 2.72506 D23 1.43577 -0.00002 0.00000 -0.00104 -0.00104 1.43473 D24 -2.70219 -0.00003 0.00000 -0.00232 -0.00231 -2.70450 D25 -2.03098 0.00000 0.00000 0.00138 0.00138 -2.02960 D26 -3.10655 0.00003 0.00000 0.00313 0.00313 -3.10342 D27 0.62164 0.00000 0.00000 0.00292 0.00292 0.62456 D28 -1.18111 0.00003 0.00000 0.00531 0.00532 -1.17579 D29 -0.31755 0.00001 0.00000 0.00114 0.00114 -0.31641 D30 -2.87254 -0.00001 0.00000 0.00094 0.00094 -2.87160 D31 1.60789 0.00001 0.00000 0.00333 0.00333 1.61123 D32 -2.34198 0.00002 0.00000 0.00190 0.00190 -2.34008 D33 1.38621 -0.00001 0.00000 0.00169 0.00169 1.38790 D34 -0.41654 0.00001 0.00000 0.00408 0.00409 -0.41245 D35 -1.98646 0.00001 0.00000 0.00201 0.00202 -1.98445 D36 1.74173 -0.00002 0.00000 0.00181 0.00181 1.74354 D37 -0.06102 0.00000 0.00000 0.00420 0.00420 -0.05682 D38 2.46410 -0.00003 0.00000 -0.00127 -0.00127 2.46282 D39 1.43644 -0.00002 0.00000 -0.00175 -0.00175 1.43469 D40 1.98266 0.00001 0.00000 0.00070 0.00070 1.98336 D41 -1.67430 -0.00004 0.00000 -0.00205 -0.00205 -1.67635 D42 -2.70196 -0.00004 0.00000 -0.00253 -0.00253 -2.70448 D43 -2.15574 0.00000 0.00000 -0.00008 -0.00008 -2.15581 D44 -2.07088 -0.00003 0.00000 -0.00009 -0.00009 -2.07096 D45 -3.09853 -0.00002 0.00000 -0.00056 -0.00057 -3.09910 D46 -2.55231 0.00001 0.00000 0.00189 0.00188 -2.55043 D47 -2.53065 0.00002 0.00000 0.00069 0.00069 -2.52996 D48 2.72489 0.00002 0.00000 0.00021 0.00021 2.72510 D49 -3.01208 0.00005 0.00000 0.00266 0.00266 -3.00942 D50 -0.90234 0.00002 0.00000 -0.00036 -0.00036 -0.90269 D51 2.42165 -0.00004 0.00000 -0.00187 -0.00187 2.41978 D52 -2.42093 0.00003 0.00000 0.00101 0.00101 -2.41992 D53 -3.14016 0.00000 0.00000 -0.00129 -0.00129 -3.14145 D54 1.69954 -0.00006 0.00000 -0.00161 -0.00161 1.69793 D55 3.14015 0.00001 0.00000 0.00127 0.00127 3.14142 D56 2.42092 -0.00002 0.00000 -0.00103 -0.00103 2.41989 D57 3.14020 0.00001 0.00000 0.00122 0.00122 3.14142 D58 -1.70237 0.00008 0.00000 0.00410 0.00410 -1.69827 D59 -2.42160 0.00004 0.00000 0.00180 0.00180 -2.41981 D60 2.70104 0.00003 0.00000 0.00320 0.00320 2.70424 D61 1.67334 0.00004 0.00000 0.00277 0.00277 1.67611 D62 2.15956 -0.00002 0.00000 -0.00317 -0.00317 2.15639 D63 -1.43690 0.00002 0.00000 0.00193 0.00193 -1.43497 D64 -2.46460 0.00002 0.00000 0.00149 0.00149 -2.46310 D65 -1.97838 -0.00003 0.00000 -0.00445 -0.00445 -1.98282 D66 3.09565 0.00001 0.00000 0.00302 0.00301 3.09866 D67 2.06795 0.00002 0.00000 0.00258 0.00258 2.07053 D68 2.55417 -0.00003 0.00000 -0.00336 -0.00336 2.55081 D69 -2.72813 -0.00002 0.00000 0.00255 0.00255 -2.72558 D70 2.52735 -0.00001 0.00000 0.00212 0.00212 2.52947 D71 3.01358 -0.00007 0.00000 -0.00383 -0.00382 3.00975 D72 2.55377 -0.00003 0.00000 -0.00299 -0.00299 2.55078 D73 3.01321 -0.00007 0.00000 -0.00351 -0.00351 3.00970 D74 2.15919 -0.00001 0.00000 -0.00282 -0.00282 2.15637 D75 -1.97920 -0.00002 0.00000 -0.00359 -0.00359 -1.98279 D76 3.09544 0.00002 0.00000 0.00323 0.00323 3.09867 D77 -2.72831 -0.00002 0.00000 0.00271 0.00271 -2.72560 D78 2.70086 0.00003 0.00000 0.00340 0.00340 2.70426 D79 -1.43753 0.00002 0.00000 0.00263 0.00263 -1.43491 D80 2.06797 0.00002 0.00000 0.00258 0.00258 2.07055 D81 2.52741 -0.00002 0.00000 0.00207 0.00207 2.52947 D82 1.67339 0.00004 0.00000 0.00275 0.00275 1.67614 D83 -2.46500 0.00003 0.00000 0.00198 0.00198 -2.46302 D84 -2.03377 0.00001 0.00000 0.00374 0.00374 -2.03003 D85 -0.89984 0.00002 0.00000 -0.00250 -0.00250 -0.90234 D86 0.41264 -0.00002 0.00000 -0.00074 -0.00074 0.41190 D87 0.05637 0.00000 0.00000 -0.00022 -0.00022 0.05615 D88 -1.61104 -0.00001 0.00000 -0.00070 -0.00070 -1.61174 D89 1.17796 -0.00003 0.00000 -0.00271 -0.00271 1.17525 D90 -1.38825 0.00001 0.00000 0.00000 0.00000 -1.38825 D91 -1.74453 0.00003 0.00000 0.00052 0.00052 -1.74400 D92 2.87125 0.00002 0.00000 0.00004 0.00004 2.87129 D93 -0.62293 0.00000 0.00000 -0.00196 -0.00196 -0.62490 D94 2.33965 -0.00002 0.00000 -0.00006 -0.00006 2.33958 D95 1.98337 -0.00001 0.00000 0.00046 0.00046 1.98383 D96 0.31597 -0.00002 0.00000 -0.00002 -0.00002 0.31594 D97 3.10497 -0.00003 0.00000 -0.00203 -0.00203 3.10294 D98 -0.41611 0.00000 0.00000 0.00371 0.00371 -0.41240 D99 -2.34240 0.00002 0.00000 0.00235 0.00236 -2.34005 D100 1.38578 0.00001 0.00000 0.00196 0.00196 1.38773 D101 -0.06051 -0.00001 0.00000 0.00373 0.00373 -0.05678 D102 -1.98681 0.00001 0.00000 0.00237 0.00237 -1.98443 D103 1.74137 -0.00001 0.00000 0.00197 0.00198 1.74335 D104 -1.18050 0.00001 0.00000 0.00480 0.00481 -1.17569 D105 -3.10679 0.00003 0.00000 0.00345 0.00345 -3.10334 D106 0.62139 0.00001 0.00000 0.00305 0.00305 0.62444 D107 1.60845 -0.00001 0.00000 0.00286 0.00286 1.61132 D108 -0.31784 0.00001 0.00000 0.00151 0.00151 -0.31633 D109 -2.87284 0.00000 0.00000 0.00111 0.00111 -2.87174 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.006646 0.001800 NO RMS Displacement 0.001131 0.001200 YES Predicted change in Energy=-3.264812D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237238 -0.269773 -0.348074 2 1 0 1.304315 -1.305194 -0.069832 3 1 0 2.155838 0.275221 -0.218285 4 6 0 0.029312 0.394470 -0.175350 5 1 0 0.030763 1.469704 -0.211559 6 6 0 -1.174752 -0.267740 -0.380140 7 1 0 -2.095591 0.278623 -0.274413 8 1 0 -1.250749 -1.303090 -0.103854 9 6 0 1.263340 -0.570131 -2.346308 10 1 0 1.339642 0.465126 -2.622823 11 1 0 2.184033 -1.116836 -2.451712 12 6 0 0.059186 -1.232145 -2.551015 13 1 0 0.057605 -2.307379 -2.514817 14 6 0 -1.148655 -0.567711 -2.378165 15 1 0 -2.067433 -1.112343 -2.508195 16 1 0 -1.215412 0.467791 -2.656182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074251 0.000000 3 H 1.075960 1.801344 0.000000 4 C 1.389294 2.127352 2.130300 0.000000 5 H 2.121319 3.056482 2.437781 1.075845 0.000000 6 C 2.412203 2.705249 3.378436 1.389327 2.121414 7 H 3.378448 3.756287 4.251801 2.130363 2.438034 8 H 2.705082 2.555291 3.756195 2.127294 3.056512 9 C 2.020850 2.392559 2.457571 2.677002 3.199582 10 H 2.392707 3.106935 2.546379 2.777064 2.921735 11 H 2.457485 2.546122 2.631884 3.479755 4.042901 12 C 2.677110 2.777040 3.479904 2.879333 3.574053 13 H 3.199710 2.921748 4.043076 3.574058 4.424033 14 C 3.146827 3.448092 4.036742 2.676900 3.199417 15 H 4.036942 4.165512 5.000504 3.479798 4.042763 16 H 3.447732 4.022650 4.164824 2.776553 2.921124 6 7 8 9 10 6 C 0.000000 7 H 1.075936 0.000000 8 H 1.074272 1.801296 0.000000 9 C 3.146672 4.036775 3.447676 0.000000 10 H 3.448028 4.165410 4.022676 1.074263 0.000000 11 H 4.036559 5.000312 4.164716 1.075952 1.801355 12 C 2.676823 3.479714 2.776610 1.389300 2.127311 13 H 3.199324 4.042656 2.921152 2.121372 3.056480 14 C 2.020586 2.457386 2.392425 2.412206 2.705223 15 H 2.457408 2.631609 2.546412 3.378498 3.756289 16 H 2.392286 2.546238 3.106711 2.705091 2.555273 11 12 13 14 15 11 H 0.000000 12 C 2.130289 0.000000 13 H 2.437841 1.075844 0.000000 14 C 3.378425 1.389327 2.121362 0.000000 15 H 4.251844 2.130422 2.438020 1.075958 0.000000 16 H 3.756205 2.127309 3.056489 1.074251 1.801295 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978135 1.205457 -0.256734 2 1 0 0.823979 1.277285 -1.317437 3 1 0 1.302456 2.124959 0.198263 4 6 0 1.412579 -0.001001 0.277919 5 1 0 1.804035 -0.001306 1.280018 6 6 0 0.976224 -1.206745 -0.256876 7 1 0 1.299377 -2.126841 0.197693 8 1 0 0.821886 -1.278006 -1.317612 9 6 0 -0.976393 1.206766 0.256737 10 1 0 -0.822306 1.278328 1.317480 11 1 0 -1.299383 2.126720 -0.198273 12 6 0 -1.412595 0.000932 -0.277911 13 1 0 -1.804058 0.001108 -1.280006 14 6 0 -0.977960 -1.205440 0.256868 15 1 0 -1.302358 -2.125123 -0.197702 16 1 0 -0.823569 -1.276944 1.317559 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908347 4.0329097 2.4715450 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 231.7522964558 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) = -231.619322335 A.U. after 13 cycles Convg = 0.1868D-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 -0.000034727 0.000010388 0.000001036 2 1 -0.000020418 0.000006082 -0.000007747 3 1 0.000008516 0.000036717 -0.000018918 4 6 0.000024597 -0.000089713 -0.000032270 5 1 -0.000007965 -0.000001630 0.000018544 6 6 0.000022739 -0.000050894 -0.000014088 7 1 -0.000018400 0.000056233 -0.000020893 8 1 0.000014285 0.000018434 0.000000091 9 6 -0.000035977 -0.000007621 -0.000025954 10 1 -0.000014933 -0.000010417 0.000022689 11 1 0.000014101 -0.000038423 0.000013545 12 6 0.000014627 0.000085595 0.000037637 13 1 0.000002707 0.000000725 -0.000017595 14 6 0.000015514 0.000042959 0.000038890 15 1 -0.000000561 -0.000051510 0.000019635 16 1 0.000015895 -0.000006927 -0.000014602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089713 RMS 0.000029810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031285 RMS 0.000006911 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 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02322 0.00232 0.00613 0.00637 0.00784 Eigenvalues --- 0.00785 0.00876 0.00997 0.01122 0.01199 Eigenvalues --- 0.01229 0.01234 0.01303 0.01333 0.01482 Eigenvalues --- 0.01548 0.01624 0.01802 0.01951 0.02044 Eigenvalues --- 0.03007 0.03315 0.03550 0.04336 0.05405 Eigenvalues --- 0.06023 0.06026 0.07179 0.18746 0.23350 Eigenvalues --- 0.23721 0.26306 0.26360 0.28519 0.28705 Eigenvalues --- 0.28810 0.31379 0.31815 0.31940 0.33688 Eigenvalues --- 0.39030 0.39079 Eigenvectors required to have negative eigenvalues: R21 R4 R24 R6 R22 1 -0.30838 0.29925 -0.21633 0.21063 -0.19450 R10 D33 D100 D90 R20 1 0.18831 0.12223 0.11908 0.11868 -0.11855 RFO step: Lambda0=1.683994882D-08 Lambda=-3.16537524D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025241 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 -0.00001 0.00000 0.00003 0.00003 2.03007 R2 2.03327 0.00001 0.00000 0.00006 0.00006 2.03333 R3 2.62538 -0.00003 0.00000 -0.00001 -0.00001 2.62538 R4 3.81885 0.00000 0.00000 -0.00094 -0.00094 3.81791 R5 4.52156 -0.00001 0.00000 -0.00094 -0.00094 4.52062 R6 4.64397 0.00001 0.00000 -0.00086 -0.00086 4.64311 R7 5.05900 -0.00002 0.00000 -0.00087 -0.00087 5.05813 R8 4.52128 0.00000 0.00000 -0.00042 -0.00042 4.52086 R9 5.24785 -0.00002 0.00000 -0.00044 -0.00044 5.24741 R10 4.64414 0.00001 0.00000 -0.00105 -0.00105 4.64309 R11 2.03305 0.00000 0.00000 0.00002 0.00002 2.03307 R12 2.62545 -0.00001 0.00000 -0.00015 -0.00015 2.62530 R13 5.05880 -0.00001 0.00000 -0.00058 -0.00058 5.05822 R14 5.24789 -0.00001 0.00000 -0.00055 -0.00055 5.24734 R15 5.44115 -0.00002 0.00000 -0.00072 -0.00072 5.44043 R16 5.05861 -0.00002 0.00000 -0.00035 -0.00035 5.05825 R17 5.24692 -0.00001 0.00000 0.00074 0.00074 5.24766 R18 2.03322 0.00003 0.00000 0.00010 0.00010 2.03333 R19 2.03008 -0.00002 0.00000 -0.00005 -0.00005 2.03003 R20 5.05846 -0.00001 0.00000 -0.00010 -0.00010 5.05836 R21 3.81835 -0.00001 0.00000 -0.00036 -0.00036 3.81799 R22 4.64383 0.00000 0.00000 -0.00069 -0.00069 4.64314 R23 4.52076 0.00000 0.00000 0.00007 0.00007 4.52083 R24 4.64379 0.00001 0.00000 -0.00064 -0.00064 4.64315 R25 5.24703 -0.00001 0.00000 0.00064 0.00064 5.24767 R26 4.52103 -0.00001 0.00000 -0.00035 -0.00035 4.52068 R27 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R28 2.03325 0.00002 0.00000 0.00007 0.00007 2.03333 R29 2.62540 -0.00003 0.00000 -0.00005 -0.00005 2.62535 R30 2.03305 0.00000 0.00000 0.00002 0.00002 2.03307 R31 2.62545 -0.00001 0.00000 -0.00012 -0.00012 2.62532 R32 2.03327 0.00002 0.00000 0.00007 0.00007 2.03333 R33 2.03004 -0.00001 0.00000 0.00003 0.00003 2.03007 A1 1.98631 0.00001 0.00000 0.00023 0.00023 1.98654 A2 2.07478 -0.00001 0.00000 -0.00015 -0.00015 2.07463 A3 2.14077 0.00000 0.00000 0.00033 0.00033 2.14109 A4 1.43582 0.00000 0.00000 0.00007 0.00007 1.43589 A5 2.07730 0.00000 0.00000 -0.00020 -0.00020 2.07710 A6 1.49329 0.00000 0.00000 -0.00031 -0.00031 1.49297 A7 1.51970 0.00000 0.00000 0.00001 0.00001 1.51970 A8 2.28767 -0.00001 0.00000 -0.00005 -0.00005 2.28762 A9 2.22207 0.00001 0.00000 0.00022 0.00022 2.22229 A10 0.76058 0.00000 0.00000 0.00021 0.00021 0.76080 A11 0.85917 -0.00001 0.00000 0.00017 0.00017 0.85934 A12 0.85162 0.00000 0.00000 0.00012 0.00012 0.85173 A13 2.06291 0.00000 0.00000 -0.00010 -0.00010 2.06280 A14 2.10284 0.00000 0.00000 0.00029 0.00029 2.10314 A15 1.67945 0.00000 0.00000 -0.00006 -0.00006 1.67940 A16 1.86640 0.00000 0.00000 -0.00004 -0.00004 1.86635 A17 2.06301 0.00000 0.00000 -0.00017 -0.00017 2.06284 A18 1.90944 0.00000 0.00000 0.00006 0.00006 1.90950 A19 1.51504 0.00000 0.00000 0.00003 0.00003 1.51507 A20 2.13746 0.00000 0.00000 0.00014 0.00014 2.13760 A21 1.90936 0.00000 0.00000 0.00026 0.00026 1.90962 A22 1.51491 0.00000 0.00000 0.00029 0.00029 1.51519 A23 1.67923 0.00000 0.00000 0.00027 0.00027 1.67949 A24 1.86621 0.00000 0.00000 0.00023 0.00023 1.86645 A25 0.93476 0.00000 0.00000 0.00015 0.00015 0.93491 A26 1.03744 -0.00001 0.00000 0.00014 0.00014 1.03758 A27 0.77034 0.00000 0.00000 0.00010 0.00010 0.77044 A28 1.03741 -0.00001 0.00000 0.00024 0.00024 1.03764 A29 0.95624 -0.00001 0.00000 0.00025 0.00025 0.95649 A30 0.77040 0.00000 0.00000 -0.00002 -0.00002 0.77039 A31 2.07739 0.00000 0.00000 -0.00027 -0.00027 2.07712 A32 2.07461 -0.00001 0.00000 0.00009 0.00009 2.07470 A33 2.22218 0.00000 0.00000 0.00012 0.00012 2.22230 A34 1.98623 0.00001 0.00000 0.00030 0.00030 1.98653 A35 2.28785 -0.00001 0.00000 -0.00029 -0.00029 2.28756 A36 1.51950 0.00000 0.00000 0.00026 0.00026 1.51976 A37 1.49353 0.00000 0.00000 -0.00061 -0.00061 1.49292 A38 1.43616 0.00000 0.00000 -0.00049 -0.00049 1.43567 A39 2.14100 0.00000 0.00000 -0.00008 -0.00008 2.14093 A40 0.85174 0.00000 0.00000 -0.00004 -0.00004 0.85171 A41 0.85929 0.00000 0.00000 -0.00002 -0.00002 0.85926 A42 0.76063 0.00000 0.00000 0.00016 0.00016 0.76080 A43 0.76059 0.00000 0.00000 0.00021 0.00021 0.76080 A44 0.85923 -0.00001 0.00000 0.00006 0.00006 0.85929 A45 2.14096 0.00000 0.00000 -0.00001 -0.00001 2.14095 A46 1.49317 0.00000 0.00000 -0.00015 -0.00015 1.49302 A47 0.85163 0.00000 0.00000 0.00010 0.00010 0.85173 A48 1.43599 0.00000 0.00000 -0.00024 -0.00024 1.43575 A49 1.51962 0.00000 0.00000 0.00009 0.00009 1.51971 A50 2.22215 0.00000 0.00000 0.00011 0.00011 2.22226 A51 2.28761 -0.00001 0.00000 0.00001 0.00001 2.28763 A52 1.98632 0.00001 0.00000 0.00019 0.00019 1.98651 A53 2.07469 0.00000 0.00000 0.00006 0.00006 2.07476 A54 2.07729 0.00000 0.00000 -0.00020 -0.00020 2.07709 A55 0.93476 0.00000 0.00000 0.00015 0.00015 0.93491 A56 1.03740 -0.00001 0.00000 0.00020 0.00020 1.03760 A57 1.90947 0.00000 0.00000 0.00005 0.00005 1.90952 A58 1.67928 0.00000 0.00000 0.00018 0.00018 1.67946 A59 0.77036 0.00000 0.00000 0.00006 0.00006 0.77041 A60 1.03744 -0.00001 0.00000 0.00015 0.00015 1.03759 A61 0.95624 -0.00001 0.00000 0.00022 0.00022 0.95646 A62 1.51507 0.00000 0.00000 0.00001 0.00001 1.51508 A63 1.86630 -0.00001 0.00000 0.00006 0.00006 1.86636 A64 0.77039 0.00000 0.00000 0.00000 0.00000 0.77039 A65 2.13747 0.00000 0.00000 0.00014 0.00014 2.13762 A66 1.67938 0.00000 0.00000 0.00005 0.00005 1.67942 A67 1.90934 0.00000 0.00000 0.00029 0.00029 1.90962 A68 1.86629 0.00000 0.00000 0.00011 0.00011 1.86640 A69 1.51488 0.00000 0.00000 0.00032 0.00032 1.51521 A70 2.06298 0.00000 0.00000 -0.00018 -0.00018 2.06280 A71 2.10284 0.00000 0.00000 0.00030 0.00030 2.10314 A72 2.06293 0.00000 0.00000 -0.00010 -0.00010 2.06283 A73 0.85171 0.00000 0.00000 0.00000 0.00000 0.85171 A74 0.85925 0.00000 0.00000 0.00005 0.00005 0.85930 A75 2.28783 0.00000 0.00000 -0.00027 -0.00027 2.28757 A76 0.76062 0.00000 0.00000 0.00018 0.00018 0.76080 A77 2.22210 0.00001 0.00000 0.00024 0.00024 2.22234 A78 1.51951 0.00000 0.00000 0.00024 0.00024 1.51976 A79 1.43602 0.00000 0.00000 -0.00026 -0.00026 1.43576 A80 1.49357 0.00000 0.00000 -0.00068 -0.00068 1.49289 A81 2.14083 0.00000 0.00000 0.00019 0.00019 2.14102 A82 2.07745 -0.00001 0.00000 -0.00034 -0.00034 2.07712 A83 2.07467 -0.00001 0.00000 -0.00004 -0.00004 2.07462 A84 1.98623 0.00001 0.00000 0.00032 0.00032 1.98655 D1 2.87145 0.00000 0.00000 -0.00040 -0.00040 2.87105 D2 -0.62470 0.00000 0.00000 -0.00039 -0.00039 -0.62508 D3 -1.38805 0.00000 0.00000 -0.00017 -0.00017 -1.38822 D4 -1.74378 0.00000 0.00000 -0.00013 -0.00013 -1.74391 D5 0.31594 -0.00001 0.00000 -0.00027 -0.00027 0.31567 D6 3.10297 -0.00001 0.00000 -0.00025 -0.00025 3.10272 D7 2.33962 -0.00001 0.00000 -0.00003 -0.00003 2.33959 D8 1.98389 -0.00001 0.00000 0.00001 0.00001 1.98390 D9 -1.61181 -0.00001 0.00000 -0.00027 -0.00027 -1.61208 D10 1.17523 -0.00001 0.00000 -0.00026 -0.00026 1.17497 D11 0.41188 -0.00001 0.00000 -0.00004 -0.00004 0.41184 D12 0.05614 -0.00001 0.00000 0.00001 0.00001 0.05615 D13 -2.55042 0.00000 0.00000 0.00047 0.00047 -2.54995 D14 -3.00944 0.00000 0.00000 0.00059 0.00059 -3.00885 D15 1.98342 0.00000 0.00000 0.00010 0.00010 1.98352 D16 -2.15581 0.00000 0.00000 0.00010 0.00010 -2.15571 D17 -2.07094 0.00000 0.00000 0.00008 0.00008 -2.07086 D18 -2.52996 0.00000 0.00000 0.00020 0.00020 -2.52975 D19 2.46290 0.00000 0.00000 -0.00028 -0.00028 2.46262 D20 -1.67633 0.00000 0.00000 -0.00028 -0.00028 -1.67662 D21 -3.09911 -0.00001 0.00000 -0.00008 -0.00008 -3.09919 D22 2.72506 -0.00001 0.00000 0.00004 0.00004 2.72511 D23 1.43473 -0.00001 0.00000 -0.00044 -0.00044 1.43429 D24 -2.70450 -0.00001 0.00000 -0.00044 -0.00044 -2.70494 D25 -2.02960 0.00000 0.00000 0.00003 0.00003 -2.02957 D26 -3.10342 0.00001 0.00000 0.00085 0.00085 -3.10258 D27 0.62456 0.00001 0.00000 0.00053 0.00053 0.62510 D28 -1.17579 0.00001 0.00000 0.00108 0.00108 -1.17471 D29 -0.31641 0.00001 0.00000 0.00088 0.00088 -0.31553 D30 -2.87160 0.00001 0.00000 0.00056 0.00056 -2.87104 D31 1.61123 0.00001 0.00000 0.00111 0.00111 1.61234 D32 -2.34008 0.00001 0.00000 0.00070 0.00070 -2.33939 D33 1.38790 0.00001 0.00000 0.00038 0.00038 1.38828 D34 -0.41245 0.00001 0.00000 0.00093 0.00093 -0.41152 D35 -1.98445 0.00001 0.00000 0.00077 0.00077 -1.98367 D36 1.74354 0.00001 0.00000 0.00046 0.00046 1.74400 D37 -0.05682 0.00001 0.00000 0.00101 0.00101 -0.05581 D38 2.46282 0.00000 0.00000 -0.00016 -0.00016 2.46266 D39 1.43469 -0.00001 0.00000 -0.00038 -0.00038 1.43431 D40 1.98336 0.00000 0.00000 0.00021 0.00021 1.98357 D41 -1.67635 0.00000 0.00000 -0.00020 -0.00020 -1.67656 D42 -2.70448 -0.00001 0.00000 -0.00042 -0.00042 -2.70491 D43 -2.15581 0.00000 0.00000 0.00017 0.00017 -2.15565 D44 -2.07096 0.00000 0.00000 0.00015 0.00015 -2.07081 D45 -3.09910 -0.00001 0.00000 -0.00007 -0.00007 -3.09916 D46 -2.55043 0.00000 0.00000 0.00052 0.00052 -2.54990 D47 -2.52996 0.00000 0.00000 0.00023 0.00023 -2.52973 D48 2.72510 -0.00001 0.00000 0.00001 0.00001 2.72511 D49 -3.00942 0.00000 0.00000 0.00060 0.00060 -3.00882 D50 -0.90269 0.00000 0.00000 -0.00001 -0.00001 -0.90271 D51 2.41978 0.00000 0.00000 -0.00011 -0.00011 2.41967 D52 -2.41992 0.00000 0.00000 0.00021 0.00020 -2.41971 D53 -3.14145 0.00000 0.00000 -0.00030 -0.00030 3.14143 D54 1.69793 0.00001 0.00000 -0.00008 -0.00008 1.69785 D55 3.14142 0.00000 0.00000 0.00023 0.00023 -3.14153 D56 2.41989 0.00000 0.00000 -0.00028 -0.00028 2.41961 D57 3.14142 0.00000 0.00000 0.00027 0.00027 -3.14149 D58 -1.69827 0.00000 0.00000 0.00059 0.00059 -1.69768 D59 -2.41981 0.00000 0.00000 0.00008 0.00008 -2.41973 D60 2.70424 0.00001 0.00000 0.00076 0.00076 2.70500 D61 1.67611 0.00000 0.00000 0.00053 0.00053 1.67664 D62 2.15639 -0.00001 0.00000 -0.00092 -0.00092 2.15547 D63 -1.43497 0.00001 0.00000 0.00071 0.00071 -1.43426 D64 -2.46310 0.00000 0.00000 0.00048 0.00048 -2.46262 D65 -1.98282 -0.00001 0.00000 -0.00097 -0.00097 -1.98379 D66 3.09866 0.00001 0.00000 0.00077 0.00077 3.09943 D67 2.07053 0.00000 0.00000 0.00055 0.00055 2.07108 D68 2.55081 -0.00001 0.00000 -0.00090 -0.00090 2.54991 D69 -2.72558 0.00001 0.00000 0.00072 0.00072 -2.72486 D70 2.52947 0.00000 0.00000 0.00050 0.00050 2.52997 D71 3.00975 -0.00001 0.00000 -0.00095 -0.00095 3.00880 D72 2.55078 -0.00001 0.00000 -0.00089 -0.00089 2.54990 D73 3.00970 -0.00001 0.00000 -0.00087 -0.00087 3.00883 D74 2.15637 -0.00001 0.00000 -0.00091 -0.00091 2.15547 D75 -1.98279 -0.00001 0.00000 -0.00099 -0.00099 -1.98378 D76 3.09867 0.00001 0.00000 0.00077 0.00077 3.09944 D77 -2.72560 0.00001 0.00000 0.00078 0.00078 -2.72482 D78 2.70426 0.00001 0.00000 0.00074 0.00074 2.70500 D79 -1.43491 0.00001 0.00000 0.00066 0.00066 -1.43425 D80 2.07055 0.00000 0.00000 0.00050 0.00050 2.07106 D81 2.52947 0.00000 0.00000 0.00052 0.00052 2.52999 D82 1.67614 0.00000 0.00000 0.00048 0.00048 1.67663 D83 -2.46302 0.00000 0.00000 0.00040 0.00040 -2.46262 D84 -2.03003 0.00000 0.00000 0.00066 0.00066 -2.02937 D85 -0.90234 0.00000 0.00000 -0.00051 -0.00051 -0.90285 D86 0.41190 -0.00001 0.00000 -0.00006 -0.00006 0.41184 D87 0.05615 -0.00001 0.00000 0.00002 0.00002 0.05616 D88 -1.61174 -0.00001 0.00000 -0.00036 -0.00036 -1.61211 D89 1.17525 -0.00001 0.00000 -0.00031 -0.00031 1.17494 D90 -1.38825 0.00000 0.00000 0.00015 0.00015 -1.38810 D91 -1.74400 0.00000 0.00000 0.00023 0.00023 -1.74378 D92 2.87129 0.00000 0.00000 -0.00015 -0.00015 2.87114 D93 -0.62490 0.00000 0.00000 -0.00010 -0.00010 -0.62500 D94 2.33958 -0.00001 0.00000 -0.00002 -0.00002 2.33956 D95 1.98383 -0.00001 0.00000 0.00006 0.00006 1.98389 D96 0.31594 -0.00001 0.00000 -0.00032 -0.00032 0.31562 D97 3.10294 -0.00001 0.00000 -0.00027 -0.00027 3.10267 D98 -0.41240 0.00000 0.00000 0.00088 0.00088 -0.41151 D99 -2.34005 0.00001 0.00000 0.00065 0.00065 -2.33940 D100 1.38773 0.00001 0.00000 0.00065 0.00065 1.38838 D101 -0.05678 0.00001 0.00000 0.00101 0.00101 -0.05577 D102 -1.98443 0.00001 0.00000 0.00078 0.00078 -1.98366 D103 1.74335 0.00001 0.00000 0.00078 0.00078 1.74413 D104 -1.17569 0.00000 0.00000 0.00099 0.00099 -1.17471 D105 -3.10334 0.00000 0.00000 0.00075 0.00075 -3.10259 D106 0.62444 0.00001 0.00000 0.00075 0.00075 0.62519 D107 1.61132 0.00000 0.00000 0.00102 0.00102 1.61234 D108 -0.31633 0.00000 0.00000 0.00078 0.00078 -0.31555 D109 -2.87174 0.00001 0.00000 0.00078 0.00078 -2.87095 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001521 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-1.498496D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0209 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3927 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4575 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6771 -DE/DX = 0.0 ! ! R8 R(2,9) 2.3926 -DE/DX = 0.0 ! ! R9 R(2,12) 2.777 -DE/DX = 0.0 ! ! R10 R(3,9) 2.4576 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R13 R(4,9) 2.677 -DE/DX = 0.0 ! ! R14 R(4,10) 2.7771 -DE/DX = 0.0 ! ! R15 R(4,12) 2.8793 -DE/DX = 0.0 ! ! R16 R(4,14) 2.6769 -DE/DX = 0.0 ! ! R17 R(4,16) 2.7766 -DE/DX = 0.0 ! ! R18 R(6,7) 1.0759 -DE/DX = 0.0 ! ! R19 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R20 R(6,12) 2.6768 -DE/DX = 0.0 ! ! R21 R(6,14) 2.0206 -DE/DX = 0.0 ! ! R22 R(6,15) 2.4574 -DE/DX = 0.0 ! ! R23 R(6,16) 2.3923 -DE/DX = 0.0 ! ! R24 R(7,14) 2.4574 -DE/DX = 0.0 ! ! R25 R(8,12) 2.7766 -DE/DX = 0.0 ! ! R26 R(8,14) 2.3924 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0743 -DE/DX = 0.0 ! ! R28 R(9,11) 1.076 -DE/DX = 0.0 ! ! R29 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R30 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R31 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R32 R(14,15) 1.076 -DE/DX = 0.0 ! ! R33 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.807 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8764 -DE/DX = 0.0 ! ! A3 A(2,1,10) 122.657 -DE/DX = 0.0 ! ! A4 A(2,1,11) 82.2663 -DE/DX = 0.0 ! ! A5 A(3,1,4) 119.0206 -DE/DX = 0.0 ! ! A6 A(3,1,10) 85.559 -DE/DX = 0.0 ! ! A7 A(3,1,11) 87.0723 -DE/DX = 0.0 ! ! A8 A(3,1,12) 131.0741 -DE/DX = 0.0 ! ! A9 A(4,1,11) 127.3151 -DE/DX = 0.0 ! ! A10 A(10,1,11) 43.5782 -DE/DX = 0.0 ! ! A11 A(10,1,12) 49.2266 -DE/DX = 0.0 ! ! A12 A(11,1,12) 48.794 -DE/DX = 0.0 ! ! A13 A(1,4,5) 118.1958 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.4841 -DE/DX = 0.0 ! ! A15 A(1,4,14) 96.2255 -DE/DX = 0.0 ! ! A16 A(1,4,16) 106.9368 -DE/DX = 0.0 ! ! A17 A(5,4,6) 118.2018 -DE/DX = 0.0 ! ! A18 A(5,4,9) 109.4028 -DE/DX = 0.0 ! ! A19 A(5,4,10) 86.8054 -DE/DX = 0.0 ! ! A20 A(5,4,12) 122.4677 -DE/DX = 0.0 ! ! A21 A(5,4,14) 109.3983 -DE/DX = 0.0 ! ! A22 A(5,4,16) 86.7978 -DE/DX = 0.0 ! ! A23 A(6,4,9) 96.2126 -DE/DX = 0.0 ! ! A24 A(6,4,10) 106.9262 -DE/DX = 0.0 ! ! A25 A(9,4,14) 53.5581 -DE/DX = 0.0 ! ! A26 A(9,4,16) 59.4411 -DE/DX = 0.0 ! ! A27 A(10,4,12) 44.1371 -DE/DX = 0.0 ! ! A28 A(10,4,14) 59.4389 -DE/DX = 0.0 ! ! A29 A(10,4,16) 54.7884 -DE/DX = 0.0 ! ! A30 A(12,4,16) 44.1408 -DE/DX = 0.0 ! ! A31 A(4,6,7) 119.0256 -DE/DX = 0.0 ! ! A32 A(4,6,8) 118.8666 -DE/DX = 0.0 ! ! A33 A(4,6,15) 127.3216 -DE/DX = 0.0 ! ! A34 A(7,6,8) 113.8026 -DE/DX = 0.0 ! ! A35 A(7,6,12) 131.084 -DE/DX = 0.0 ! ! A36 A(7,6,15) 87.061 -DE/DX = 0.0 ! ! A37 A(7,6,16) 85.5732 -DE/DX = 0.0 ! ! A38 A(8,6,15) 82.2861 -DE/DX = 0.0 ! ! A39 A(8,6,16) 122.6704 -DE/DX = 0.0 ! ! A40 A(12,6,15) 48.8014 -DE/DX = 0.0 ! ! A41 A(12,6,16) 49.2336 -DE/DX = 0.0 ! ! A42 A(15,6,16) 43.5812 -DE/DX = 0.0 ! ! A43 A(2,9,3) 43.5784 -DE/DX = 0.0 ! ! A44 A(2,9,4) 49.2302 -DE/DX = 0.0 ! ! A45 A(2,9,10) 122.6679 -DE/DX = 0.0 ! ! A46 A(2,9,11) 85.5522 -DE/DX = 0.0 ! ! A47 A(3,9,4) 48.7949 -DE/DX = 0.0 ! ! A48 A(3,9,10) 82.2761 -DE/DX = 0.0 ! ! A49 A(3,9,11) 87.068 -DE/DX = 0.0 ! ! A50 A(3,9,12) 127.3197 -DE/DX = 0.0 ! ! A51 A(4,9,11) 131.0706 -DE/DX = 0.0 ! ! A52 A(10,9,11) 113.8078 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.8712 -DE/DX = 0.0 ! ! A54 A(11,9,12) 119.0197 -DE/DX = 0.0 ! ! A55 A(1,12,6) 53.5577 -DE/DX = 0.0 ! ! A56 A(1,12,8) 59.4389 -DE/DX = 0.0 ! ! A57 A(1,12,13) 109.4046 -DE/DX = 0.0 ! ! A58 A(1,12,14) 96.2154 -DE/DX = 0.0 ! ! A59 A(2,12,4) 44.1382 -DE/DX = 0.0 ! ! A60 A(2,12,6) 59.4408 -DE/DX = 0.0 ! ! A61 A(2,12,8) 54.7884 -DE/DX = 0.0 ! ! A62 A(2,12,13) 86.8074 -DE/DX = 0.0 ! ! A63 A(2,12,14) 106.9308 -DE/DX = 0.0 ! ! A64 A(4,12,8) 44.1401 -DE/DX = 0.0 ! ! A65 A(4,12,13) 122.4682 -DE/DX = 0.0 ! ! A66 A(6,12,9) 96.2212 -DE/DX = 0.0 ! ! A67 A(6,12,13) 109.3969 -DE/DX = 0.0 ! ! A68 A(8,12,9) 106.9308 -DE/DX = 0.0 ! ! A69 A(8,12,13) 86.7964 -DE/DX = 0.0 ! ! A70 A(9,12,13) 118.2003 -DE/DX = 0.0 ! ! A71 A(9,12,14) 120.4839 -DE/DX = 0.0 ! ! A72 A(13,12,14) 118.1971 -DE/DX = 0.0 ! ! A73 A(4,14,7) 48.7992 -DE/DX = 0.0 ! ! A74 A(4,14,8) 49.2311 -DE/DX = 0.0 ! ! A75 A(4,14,15) 131.0832 -DE/DX = 0.0 ! ! A76 A(7,14,8) 43.5802 -DE/DX = 0.0 ! ! A77 A(7,14,12) 127.317 -DE/DX = 0.0 ! ! A78 A(7,14,15) 87.0617 -DE/DX = 0.0 ! ! A79 A(7,14,16) 82.2778 -DE/DX = 0.0 ! ! A80 A(8,14,15) 85.5755 -DE/DX = 0.0 ! ! A81 A(8,14,16) 122.6607 -DE/DX = 0.0 ! ! A82 A(12,14,15) 119.0294 -DE/DX = 0.0 ! ! A83 A(12,14,16) 118.8696 -DE/DX = 0.0 ! ! A84 A(15,14,16) 113.8024 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.5221 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.7924 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) -79.5292 -DE/DX = 0.0 ! ! D4 D(2,1,4,16) -99.9114 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 18.1018 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 177.7873 -DE/DX = 0.0 ! ! D7 D(3,1,4,14) 134.0505 -DE/DX = 0.0 ! ! D8 D(3,1,4,16) 113.6683 -DE/DX = 0.0 ! ! D9 D(11,1,4,5) -92.3499 -DE/DX = 0.0 ! ! D10 D(11,1,4,6) 67.3356 -DE/DX = 0.0 ! ! D11 D(11,1,4,14) 23.5988 -DE/DX = 0.0 ! ! D12 D(11,1,4,16) 3.2166 -DE/DX = 0.0 ! ! D13 D(3,1,12,6) -146.1283 -DE/DX = 0.0 ! ! D14 D(3,1,12,8) -172.428 -DE/DX = 0.0 ! ! D15 D(3,1,12,13) 113.6415 -DE/DX = 0.0 ! ! D16 D(3,1,12,14) -123.519 -DE/DX = 0.0 ! ! D17 D(10,1,12,6) -118.6562 -DE/DX = 0.0 ! ! D18 D(10,1,12,8) -144.9558 -DE/DX = 0.0 ! ! D19 D(10,1,12,13) 141.1137 -DE/DX = 0.0 ! ! D20 D(10,1,12,14) -96.0468 -DE/DX = 0.0 ! ! D21 D(11,1,12,6) -177.5658 -DE/DX = 0.0 ! ! D22 D(11,1,12,8) 156.1345 -DE/DX = 0.0 ! ! D23 D(11,1,12,13) 82.204 -DE/DX = 0.0 ! ! D24 D(11,1,12,14) -154.9565 -DE/DX = 0.0 ! ! D25 D(1,2,9,12) -116.2875 -DE/DX = 0.0 ! ! D26 D(1,4,6,7) -177.8131 -DE/DX = 0.0 ! ! D27 D(1,4,6,8) 35.7849 -DE/DX = 0.0 ! ! D28 D(1,4,6,15) -67.3679 -DE/DX = 0.0 ! ! D29 D(5,4,6,7) -18.1288 -DE/DX = 0.0 ! ! D30 D(5,4,6,8) -164.5308 -DE/DX = 0.0 ! ! D31 D(5,4,6,15) 92.3165 -DE/DX = 0.0 ! ! D32 D(9,4,6,7) -134.0769 -DE/DX = 0.0 ! ! D33 D(9,4,6,8) 79.5211 -DE/DX = 0.0 ! ! D34 D(9,4,6,15) -23.6317 -DE/DX = 0.0 ! ! D35 D(10,4,6,7) -113.7005 -DE/DX = 0.0 ! ! D36 D(10,4,6,8) 99.8975 -DE/DX = 0.0 ! ! D37 D(10,4,6,15) -3.2553 -DE/DX = 0.0 ! ! D38 D(5,4,9,2) 141.1094 -DE/DX = 0.0 ! ! D39 D(5,4,9,3) 82.2018 -DE/DX = 0.0 ! ! D40 D(5,4,9,11) 113.6382 -DE/DX = 0.0 ! ! D41 D(6,4,9,2) -96.0479 -DE/DX = 0.0 ! ! D42 D(6,4,9,3) -154.9555 -DE/DX = 0.0 ! ! D43 D(6,4,9,11) -123.5191 -DE/DX = 0.0 ! ! D44 D(14,4,9,2) -118.6575 -DE/DX = 0.0 ! ! D45 D(14,4,9,3) -177.5651 -DE/DX = 0.0 ! ! D46 D(14,4,9,11) -146.1287 -DE/DX = 0.0 ! ! D47 D(16,4,9,2) -144.9558 -DE/DX = 0.0 ! ! D48 D(16,4,9,3) 156.1365 -DE/DX = 0.0 ! ! D49 D(16,4,9,11) -172.4271 -DE/DX = 0.0 ! ! D50 D(9,4,10,1) -51.7206 -DE/DX = 0.0 ! ! D51 D(5,4,12,2) 138.6431 -DE/DX = 0.0 ! ! D52 D(5,4,12,8) -138.651 -DE/DX = 0.0 ! ! D53 D(5,4,12,13) 180.0082 -DE/DX = 0.0 ! ! D54 D(10,4,12,2) 97.2843 -DE/DX = 0.0 ! ! D55 D(10,4,12,8) -180.0098 -DE/DX = 0.0 ! ! D56 D(10,4,12,13) 138.6494 -DE/DX = 0.0 ! ! D57 D(16,4,12,2) -180.0097 -DE/DX = 0.0 ! ! D58 D(16,4,12,8) -97.3039 -DE/DX = 0.0 ! ! D59 D(16,4,12,13) -138.6446 -DE/DX = 0.0 ! ! D60 D(1,4,14,7) 154.9417 -DE/DX = 0.0 ! ! D61 D(1,4,14,8) 96.034 -DE/DX = 0.0 ! ! D62 D(1,4,14,15) 123.552 -DE/DX = 0.0 ! ! D63 D(5,4,14,7) -82.2176 -DE/DX = 0.0 ! ! D64 D(5,4,14,8) -141.1253 -DE/DX = 0.0 ! ! D65 D(5,4,14,15) -113.6073 -DE/DX = 0.0 ! ! D66 D(9,4,14,7) 177.5403 -DE/DX = 0.0 ! ! D67 D(9,4,14,8) 118.6326 -DE/DX = 0.0 ! ! D68 D(9,4,14,15) 146.1506 -DE/DX = 0.0 ! ! D69 D(10,4,14,7) -156.1642 -DE/DX = 0.0 ! ! D70 D(10,4,14,8) 144.9281 -DE/DX = 0.0 ! ! D71 D(10,4,14,15) 172.4461 -DE/DX = 0.0 ! ! D72 D(7,6,12,1) 146.1491 -DE/DX = 0.0 ! ! D73 D(7,6,12,2) 172.4432 -DE/DX = 0.0 ! ! D74 D(7,6,12,9) 123.5511 -DE/DX = 0.0 ! ! D75 D(7,6,12,13) -113.6058 -DE/DX = 0.0 ! ! D76 D(15,6,12,1) 177.5407 -DE/DX = 0.0 ! ! D77 D(15,6,12,2) -156.1652 -DE/DX = 0.0 ! ! D78 D(15,6,12,9) 154.9427 -DE/DX = 0.0 ! ! D79 D(15,6,12,13) -82.2142 -DE/DX = 0.0 ! ! D80 D(16,6,12,1) 118.6339 -DE/DX = 0.0 ! ! D81 D(16,6,12,2) 144.928 -DE/DX = 0.0 ! ! D82 D(16,6,12,9) 96.036 -DE/DX = 0.0 ! ! D83 D(16,6,12,13) -141.1209 -DE/DX = 0.0 ! ! D84 D(14,6,16,4) -116.3123 -DE/DX = 0.0 ! ! D85 D(6,8,12,14) -51.7003 -DE/DX = 0.0 ! ! D86 D(3,9,12,6) 23.6 -DE/DX = 0.0 ! ! D87 D(3,9,12,8) 3.217 -DE/DX = 0.0 ! ! D88 D(3,9,12,13) -92.3461 -DE/DX = 0.0 ! ! D89 D(3,9,12,14) 67.3371 -DE/DX = 0.0 ! ! D90 D(10,9,12,6) -79.541 -DE/DX = 0.0 ! ! D91 D(10,9,12,8) -99.924 -DE/DX = 0.0 ! ! D92 D(10,9,12,13) 164.5129 -DE/DX = 0.0 ! ! D93 D(10,9,12,14) -35.8039 -DE/DX = 0.0 ! ! D94 D(11,9,12,6) 134.0482 -DE/DX = 0.0 ! ! D95 D(11,9,12,8) 113.6652 -DE/DX = 0.0 ! ! D96 D(11,9,12,13) 18.1021 -DE/DX = 0.0 ! ! D97 D(11,9,12,14) 177.7854 -DE/DX = 0.0 ! ! D98 D(1,12,14,7) -23.6287 -DE/DX = 0.0 ! ! D99 D(1,12,14,15) -134.0748 -DE/DX = 0.0 ! ! D100 D(1,12,14,16) 79.5113 -DE/DX = 0.0 ! ! D101 D(2,12,14,7) -3.2534 -DE/DX = 0.0 ! ! D102 D(2,12,14,15) -113.6995 -DE/DX = 0.0 ! ! D103 D(2,12,14,16) 99.8866 -DE/DX = 0.0 ! ! D104 D(9,12,14,7) -67.3622 -DE/DX = 0.0 ! ! D105 D(9,12,14,15) -177.8083 -DE/DX = 0.0 ! ! D106 D(9,12,14,16) 35.7778 -DE/DX = 0.0 ! ! D107 D(13,12,14,7) 92.3216 -DE/DX = 0.0 ! ! D108 D(13,12,14,15) -18.1245 -DE/DX = 0.0 ! ! D109 D(13,12,14,16) -164.5384 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237238 -0.269773 -0.348074 2 1 0 1.304315 -1.305194 -0.069832 3 1 0 2.155838 0.275221 -0.218285 4 6 0 0.029312 0.394470 -0.175350 5 1 0 0.030763 1.469704 -0.211559 6 6 0 -1.174752 -0.267740 -0.380140 7 1 0 -2.095591 0.278623 -0.274413 8 1 0 -1.250749 -1.303090 -0.103854 9 6 0 1.263340 -0.570131 -2.346308 10 1 0 1.339642 0.465126 -2.622823 11 1 0 2.184033 -1.116836 -2.451712 12 6 0 0.059186 -1.232145 -2.551015 13 1 0 0.057605 -2.307379 -2.514817 14 6 0 -1.148655 -0.567711 -2.378165 15 1 0 -2.067433 -1.112343 -2.508195 16 1 0 -1.215412 0.467791 -2.656182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074251 0.000000 3 H 1.075960 1.801344 0.000000 4 C 1.389294 2.127352 2.130300 0.000000 5 H 2.121319 3.056482 2.437781 1.075845 0.000000 6 C 2.412203 2.705249 3.378436 1.389327 2.121414 7 H 3.378448 3.756287 4.251801 2.130363 2.438034 8 H 2.705082 2.555291 3.756195 2.127294 3.056512 9 C 2.020850 2.392559 2.457571 2.677002 3.199582 10 H 2.392707 3.106935 2.546379 2.777064 2.921735 11 H 2.457485 2.546122 2.631884 3.479755 4.042901 12 C 2.677110 2.777040 3.479904 2.879333 3.574053 13 H 3.199710 2.921748 4.043076 3.574058 4.424033 14 C 3.146827 3.448092 4.036742 2.676900 3.199417 15 H 4.036942 4.165512 5.000504 3.479798 4.042763 16 H 3.447732 4.022650 4.164824 2.776553 2.921124 6 7 8 9 10 6 C 0.000000 7 H 1.075936 0.000000 8 H 1.074272 1.801296 0.000000 9 C 3.146672 4.036775 3.447676 0.000000 10 H 3.448028 4.165410 4.022676 1.074263 0.000000 11 H 4.036559 5.000312 4.164716 1.075952 1.801355 12 C 2.676823 3.479714 2.776610 1.389300 2.127311 13 H 3.199324 4.042656 2.921152 2.121372 3.056480 14 C 2.020586 2.457386 2.392425 2.412206 2.705223 15 H 2.457408 2.631609 2.546412 3.378498 3.756289 16 H 2.392286 2.546238 3.106711 2.705091 2.555273 11 12 13 14 15 11 H 0.000000 12 C 2.130289 0.000000 13 H 2.437841 1.075844 0.000000 14 C 3.378425 1.389327 2.121362 0.000000 15 H 4.251844 2.130422 2.438020 1.075958 0.000000 16 H 3.756205 2.127309 3.056489 1.074251 1.801295 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978135 1.205457 -0.256734 2 1 0 0.823979 1.277285 -1.317437 3 1 0 1.302456 2.124959 0.198263 4 6 0 1.412579 -0.001001 0.277919 5 1 0 1.804035 -0.001306 1.280018 6 6 0 0.976224 -1.206745 -0.256876 7 1 0 1.299377 -2.126841 0.197693 8 1 0 0.821886 -1.278006 -1.317612 9 6 0 -0.976393 1.206766 0.256737 10 1 0 -0.822306 1.278328 1.317480 11 1 0 -1.299383 2.126720 -0.198273 12 6 0 -1.412595 0.000932 -0.277911 13 1 0 -1.804058 0.001108 -1.280006 14 6 0 -0.977960 -1.205440 0.256868 15 1 0 -1.302358 -2.125123 -0.197702 16 1 0 -0.823569 -1.276944 1.317559 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908347 4.0329097 2.4715450 ********************************************************************** 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 -11.17000 -11.16992 -11.16971 -11.15038 Alpha occ. eigenvalues -- -11.15037 -1.10051 -1.03225 -0.95517 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74769 -0.65470 -0.63084 -0.60679 Alpha occ. eigenvalues -- -0.57219 -0.52886 -0.50792 -0.50749 -0.50299 Alpha occ. eigenvalues -- -0.47907 -0.33706 -0.28109 Alpha virt. eigenvalues -- 0.14415 0.20671 0.28008 0.28803 0.30974 Alpha virt. eigenvalues -- 0.32780 0.33092 0.34100 0.37762 0.38017 Alpha virt. eigenvalues -- 0.38454 0.38825 0.41863 0.53029 0.53979 Alpha virt. eigenvalues -- 0.57313 0.57350 0.87997 0.88841 0.89362 Alpha virt. eigenvalues -- 0.93605 0.97946 0.98266 1.06959 1.07130 Alpha virt. eigenvalues -- 1.07490 1.09163 1.12126 1.14698 1.20019 Alpha virt. eigenvalues -- 1.26121 1.28944 1.29571 1.31547 1.33182 Alpha virt. eigenvalues -- 1.34290 1.38375 1.40631 1.41957 1.43382 Alpha virt. eigenvalues -- 1.45984 1.48877 1.61250 1.62737 1.67656 Alpha virt. eigenvalues -- 1.77689 1.95821 2.00058 2.28218 2.30804 Alpha virt. eigenvalues -- 2.75422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372931 0.397078 0.387642 0.438544 -0.042363 -0.112900 2 H 0.397078 0.474411 -0.024096 -0.049728 0.002273 0.000549 3 H 0.387642 -0.024096 0.471751 -0.044464 -0.002375 0.003385 4 C 0.438544 -0.049728 -0.044464 5.303626 0.407669 0.438431 5 H -0.042363 0.002273 -0.002375 0.407669 0.468696 -0.042352 6 C -0.112900 0.000549 0.003385 0.438431 -0.042352 5.373053 7 H 0.003385 -0.000042 -0.000062 -0.044446 -0.002374 0.387642 8 H 0.000549 0.001857 -0.000041 -0.049740 0.002274 0.397073 9 C 0.093256 -0.020977 -0.010528 -0.055764 0.000216 -0.018446 10 H -0.020969 0.000957 -0.000562 -0.006382 0.000398 0.000460 11 H -0.010533 -0.000562 -0.000291 0.001081 -0.000016 0.000187 12 C -0.055747 -0.006381 0.001080 -0.052607 0.000010 -0.055803 13 H 0.000217 0.000397 -0.000016 0.000010 0.000004 0.000214 14 C -0.018436 0.000460 0.000187 -0.055788 0.000214 0.093402 15 H 0.000187 -0.000011 0.000000 0.001081 -0.000016 -0.010544 16 H 0.000461 -0.000005 -0.000011 -0.006386 0.000399 -0.021001 7 8 9 10 11 12 1 C 0.003385 0.000549 0.093256 -0.020969 -0.010533 -0.055747 2 H -0.000042 0.001857 -0.020977 0.000957 -0.000562 -0.006381 3 H -0.000062 -0.000041 -0.010528 -0.000562 -0.000291 0.001080 4 C -0.044446 -0.049740 -0.055764 -0.006382 0.001081 -0.052607 5 H -0.002374 0.002274 0.000216 0.000398 -0.000016 0.000010 6 C 0.387642 0.397073 -0.018446 0.000460 0.000187 -0.055803 7 H 0.471735 -0.024095 0.000187 -0.000011 0.000000 0.001081 8 H -0.024095 0.474450 0.000461 -0.000005 -0.000011 -0.006386 9 C 0.000187 0.000461 5.372950 0.397080 0.387641 0.438553 10 H -0.000011 -0.000005 0.397080 0.474421 -0.024095 -0.049737 11 H 0.000000 -0.000011 0.387641 -0.024095 0.471754 -0.044464 12 C 0.001081 -0.006386 0.438553 -0.049737 -0.044464 5.303626 13 H -0.000016 0.000399 -0.042353 0.002273 -0.002376 0.407668 14 C -0.010545 -0.020993 -0.112900 0.000548 0.003386 0.438426 15 H -0.000291 -0.000562 0.003384 -0.000042 -0.000062 -0.044439 16 H -0.000562 0.000960 0.000552 0.001857 -0.000042 -0.049736 13 14 15 16 1 C 0.000217 -0.018436 0.000187 0.000461 2 H 0.000397 0.000460 -0.000011 -0.000005 3 H -0.000016 0.000187 0.000000 -0.000011 4 C 0.000010 -0.055788 0.001081 -0.006386 5 H 0.000004 0.000214 -0.000016 0.000399 6 C 0.000214 0.093402 -0.010544 -0.021001 7 H -0.000016 -0.010545 -0.000291 -0.000562 8 H 0.000399 -0.020993 -0.000562 0.000960 9 C -0.042353 -0.112900 0.003384 0.000552 10 H 0.002273 0.000548 -0.000042 0.001857 11 H -0.002376 0.003386 -0.000062 -0.000042 12 C 0.407668 0.438426 -0.044439 -0.049736 13 H 0.468699 -0.042362 -0.002373 0.002274 14 C -0.042362 5.373025 0.387641 0.397070 15 H -0.002373 0.387641 0.471728 -0.024095 16 H 0.002274 0.397070 -0.024095 0.474444 Mulliken atomic charges: 1 1 C -0.433301 2 H 0.223818 3 H 0.218402 4 C -0.225138 5 H 0.207344 6 C -0.433349 7 H 0.218415 8 H 0.223810 9 C -0.433310 10 H 0.223807 11 H 0.218404 12 C -0.225145 13 H 0.207341 14 C -0.433334 15 H 0.218414 16 H 0.223821 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008919 4 C -0.017794 6 C 0.008876 9 C 0.008901 12 C -0.017804 14 C 0.008902 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9140 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3752 YY= -35.6408 ZZ= -36.8765 XY= 0.0065 XZ= 2.0239 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4110 YY= 3.3233 ZZ= 2.0877 XY= 0.0065 XZ= 2.0239 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= -0.0017 ZZZ= 0.0000 XYY= 0.0002 XXY= -0.0011 XXZ= 0.0001 XZZ= 0.0001 YZZ= 0.0021 YYZ= -0.0002 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7097 YYYY= -308.1617 ZZZZ= -86.5127 XXXY= 0.0443 XXXZ= 13.2289 YYYX= 0.0148 YYYZ= -0.0093 ZZZX= 2.6574 ZZZY= -0.0019 XXYY= -111.4748 XXZZ= -73.4744 YYZZ= -68.8324 XXYZ= -0.0026 YYXZ= 4.0168 ZZXY= 0.0009 N-N= 2.317522964558D+02 E-N=-1.001844824985D+03 KE= 2.312260559399D+02 1|1|UNPC-CHWS-LAP07|FTS|RHF|3-21G|C6H10|JWP108|10-Feb-2011|0||# opt=(c alcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Card Required ||0,1|C,1.2372375876,-0.269772822,-0.3480737714|H,1.3043148001,-1.3051 942802,-0.069831988|H,2.1558381285,0.2752205739,-0.2182847073|C,0.0293 117902,0.3944697672,-0.1753495283|H,0.030763475,1.4697039098,-0.211558 9217|C,-1.1747515892,-0.2677401026,-0.3801397487|H,-2.0955914494,0.278 6234631,-0.2744129163|H,-1.2507492873,-1.3030903445,-0.1038539827|C,1. 2633400016,-0.5701313777,-2.3463076641|H,1.3396419082,0.4651260684,-2. 62282328|H,2.1840330563,-1.1168360285,-2.451712112|C,0.059186282,-1.23 21453204,-2.5510153643|H,0.0576049448,-2.307378752,-2.5148167602|C,-1. 1486545272,-0.5677114433,-2.3781648143|H,-2.0674331162,-1.1123428484,- 2.5081951978|H,-1.215412035,0.4677910871,-2.6561824929||Version=IA32W- G09RevB.01|State=1-A|HF=-231.6193223|RMSD=1.868e-009|RMSF=2.981e-005|D ipole=-0.0000115,0.0000165,0.0000325|Quadrupole=2.4696679,1.7743154,-4 .2439833,0.0124236,0.0882184,-0.9879453|PG=C01 [X(C6H10)]||@ I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 1 minutes 56.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 10 17:09:35 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\jwp108\YR 3 Module 3\1 Cope\2\inputs\Chair_TS_guess1preopt.chk Charge = 0 Multiplicity = 1 C,0,1.2372375876,-0.269772822,-0.3480737714 H,0,1.3043148001,-1.3051942802,-0.069831988 H,0,2.1558381285,0.2752205739,-0.2182847073 C,0,0.0293117902,0.3944697672,-0.1753495283 H,0,0.030763475,1.4697039098,-0.2115589217 C,0,-1.1747515892,-0.2677401026,-0.3801397487 H,0,-2.0955914494,0.2786234631,-0.2744129163 H,0,-1.2507492873,-1.3030903445,-0.1038539827 C,0,1.2633400016,-0.5701313777,-2.3463076641 H,0,1.3396419082,0.4651260684,-2.62282328 H,0,2.1840330563,-1.1168360285,-2.451712112 C,0,0.059186282,-1.2321453204,-2.5510153643 H,0,0.0576049448,-2.307378752,-2.5148167602 C,0,-1.1486545272,-0.5677114433,-2.3781648143 H,0,-2.0674331162,-1.1123428484,-2.5081951978 H,0,-1.215412035,0.4677910871,-2.6561824929 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0209 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.3927 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4575 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.6771 calculate D2E/DX2 analytically ! ! R8 R(2,9) 2.3926 calculate D2E/DX2 analytically ! ! R9 R(2,12) 2.777 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.4576 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0758 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.677 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.7771 calculate D2E/DX2 analytically ! ! R15 R(4,12) 2.8793 calculate D2E/DX2 analytically ! ! R16 R(4,14) 2.6769 calculate D2E/DX2 analytically ! ! R17 R(4,16) 2.7766 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.0759 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R20 R(6,12) 2.6768 calculate D2E/DX2 analytically ! ! R21 R(6,14) 2.0206 calculate D2E/DX2 analytically ! ! R22 R(6,15) 2.4574 calculate D2E/DX2 analytically ! ! R23 R(6,16) 2.3923 calculate D2E/DX2 analytically ! ! R24 R(7,14) 2.4574 calculate D2E/DX2 analytically ! ! R25 R(8,12) 2.7766 calculate D2E/DX2 analytically ! ! R26 R(8,14) 2.3924 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0743 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.0758 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.807 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8764 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 122.657 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 82.2663 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 119.0206 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 85.559 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 87.0723 calculate D2E/DX2 analytically ! ! A8 A(3,1,12) 131.0741 calculate D2E/DX2 analytically ! ! A9 A(4,1,11) 127.3151 calculate D2E/DX2 analytically ! ! A10 A(10,1,11) 43.5782 calculate D2E/DX2 analytically ! ! A11 A(10,1,12) 49.2266 calculate D2E/DX2 analytically ! ! A12 A(11,1,12) 48.794 calculate D2E/DX2 analytically ! ! A13 A(1,4,5) 118.1958 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 120.4841 calculate D2E/DX2 analytically ! ! A15 A(1,4,14) 96.2255 calculate D2E/DX2 analytically ! ! A16 A(1,4,16) 106.9368 calculate D2E/DX2 analytically ! ! A17 A(5,4,6) 118.2018 calculate D2E/DX2 analytically ! ! A18 A(5,4,9) 109.4028 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 86.8054 calculate D2E/DX2 analytically ! ! A20 A(5,4,12) 122.4677 calculate D2E/DX2 analytically ! ! A21 A(5,4,14) 109.3983 calculate D2E/DX2 analytically ! ! A22 A(5,4,16) 86.7978 calculate D2E/DX2 analytically ! ! A23 A(6,4,9) 96.2126 calculate D2E/DX2 analytically ! ! A24 A(6,4,10) 106.9262 calculate D2E/DX2 analytically ! ! A25 A(9,4,14) 53.5581 calculate D2E/DX2 analytically ! ! A26 A(9,4,16) 59.4411 calculate D2E/DX2 analytically ! ! A27 A(10,4,12) 44.1371 calculate D2E/DX2 analytically ! ! A28 A(10,4,14) 59.4389 calculate D2E/DX2 analytically ! ! A29 A(10,4,16) 54.7884 calculate D2E/DX2 analytically ! ! A30 A(12,4,16) 44.1408 calculate D2E/DX2 analytically ! ! A31 A(4,6,7) 119.0256 calculate D2E/DX2 analytically ! ! A32 A(4,6,8) 118.8666 calculate D2E/DX2 analytically ! ! A33 A(4,6,15) 127.3216 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 113.8026 calculate D2E/DX2 analytically ! ! A35 A(7,6,12) 131.084 calculate D2E/DX2 analytically ! ! A36 A(7,6,15) 87.061 calculate D2E/DX2 analytically ! ! A37 A(7,6,16) 85.5732 calculate D2E/DX2 analytically ! ! A38 A(8,6,15) 82.2861 calculate D2E/DX2 analytically ! ! A39 A(8,6,16) 122.6704 calculate D2E/DX2 analytically ! ! A40 A(12,6,15) 48.8014 calculate D2E/DX2 analytically ! ! A41 A(12,6,16) 49.2336 calculate D2E/DX2 analytically ! ! A42 A(15,6,16) 43.5812 calculate D2E/DX2 analytically ! ! A43 A(2,9,3) 43.5784 calculate D2E/DX2 analytically ! ! A44 A(2,9,4) 49.2302 calculate D2E/DX2 analytically ! ! A45 A(2,9,10) 122.6679 calculate D2E/DX2 analytically ! ! A46 A(2,9,11) 85.5522 calculate D2E/DX2 analytically ! ! A47 A(3,9,4) 48.7949 calculate D2E/DX2 analytically ! ! A48 A(3,9,10) 82.2761 calculate D2E/DX2 analytically ! ! A49 A(3,9,11) 87.068 calculate D2E/DX2 analytically ! ! A50 A(3,9,12) 127.3197 calculate D2E/DX2 analytically ! ! A51 A(4,9,11) 131.0706 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 113.8078 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 118.8712 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 119.0197 calculate D2E/DX2 analytically ! ! A55 A(1,12,6) 53.5577 calculate D2E/DX2 analytically ! ! A56 A(1,12,8) 59.4389 calculate D2E/DX2 analytically ! ! A57 A(1,12,13) 109.4046 calculate D2E/DX2 analytically ! ! A58 A(1,12,14) 96.2154 calculate D2E/DX2 analytically ! ! A59 A(2,12,4) 44.1382 calculate D2E/DX2 analytically ! ! A60 A(2,12,6) 59.4408 calculate D2E/DX2 analytically ! ! A61 A(2,12,8) 54.7884 calculate D2E/DX2 analytically ! ! A62 A(2,12,13) 86.8074 calculate D2E/DX2 analytically ! ! A63 A(2,12,14) 106.9308 calculate D2E/DX2 analytically ! ! A64 A(4,12,8) 44.1401 calculate D2E/DX2 analytically ! ! A65 A(4,12,13) 122.4682 calculate D2E/DX2 analytically ! ! A66 A(6,12,9) 96.2212 calculate D2E/DX2 analytically ! ! A67 A(6,12,13) 109.3969 calculate D2E/DX2 analytically ! ! A68 A(8,12,9) 106.9308 calculate D2E/DX2 analytically ! ! A69 A(8,12,13) 86.7964 calculate D2E/DX2 analytically ! ! A70 A(9,12,13) 118.2003 calculate D2E/DX2 analytically ! ! A71 A(9,12,14) 120.4839 calculate D2E/DX2 analytically ! ! A72 A(13,12,14) 118.1971 calculate D2E/DX2 analytically ! ! A73 A(4,14,7) 48.7992 calculate D2E/DX2 analytically ! ! A74 A(4,14,8) 49.2311 calculate D2E/DX2 analytically ! ! A75 A(4,14,15) 131.0832 calculate D2E/DX2 analytically ! ! A76 A(7,14,8) 43.5802 calculate D2E/DX2 analytically ! ! A77 A(7,14,12) 127.317 calculate D2E/DX2 analytically ! ! A78 A(7,14,15) 87.0617 calculate D2E/DX2 analytically ! ! A79 A(7,14,16) 82.2778 calculate D2E/DX2 analytically ! ! A80 A(8,14,15) 85.5755 calculate D2E/DX2 analytically ! ! A81 A(8,14,16) 122.6607 calculate D2E/DX2 analytically ! ! A82 A(12,14,15) 119.0294 calculate D2E/DX2 analytically ! ! A83 A(12,14,16) 118.8696 calculate D2E/DX2 analytically ! ! A84 A(15,14,16) 113.8024 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.5221 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.7924 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) -79.5292 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,16) -99.9114 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 18.1018 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 177.7873 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,14) 134.0505 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,16) 113.6683 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,5) -92.3499 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,6) 67.3356 calculate D2E/DX2 analytically ! ! D11 D(11,1,4,14) 23.5988 calculate D2E/DX2 analytically ! ! D12 D(11,1,4,16) 3.2166 calculate D2E/DX2 analytically ! ! D13 D(3,1,12,6) -146.1283 calculate D2E/DX2 analytically ! ! D14 D(3,1,12,8) -172.428 calculate D2E/DX2 analytically ! ! D15 D(3,1,12,13) 113.6415 calculate D2E/DX2 analytically ! ! D16 D(3,1,12,14) -123.519 calculate D2E/DX2 analytically ! ! D17 D(10,1,12,6) -118.6562 calculate D2E/DX2 analytically ! ! D18 D(10,1,12,8) -144.9558 calculate D2E/DX2 analytically ! ! D19 D(10,1,12,13) 141.1137 calculate D2E/DX2 analytically ! ! D20 D(10,1,12,14) -96.0468 calculate D2E/DX2 analytically ! ! D21 D(11,1,12,6) -177.5658 calculate D2E/DX2 analytically ! ! D22 D(11,1,12,8) 156.1345 calculate D2E/DX2 analytically ! ! D23 D(11,1,12,13) 82.204 calculate D2E/DX2 analytically ! ! D24 D(11,1,12,14) -154.9565 calculate D2E/DX2 analytically ! ! D25 D(1,2,9,12) -116.2875 calculate D2E/DX2 analytically ! ! D26 D(1,4,6,7) -177.8131 calculate D2E/DX2 analytically ! ! D27 D(1,4,6,8) 35.7849 calculate D2E/DX2 analytically ! ! D28 D(1,4,6,15) -67.3679 calculate D2E/DX2 analytically ! ! D29 D(5,4,6,7) -18.1288 calculate D2E/DX2 analytically ! ! D30 D(5,4,6,8) -164.5308 calculate D2E/DX2 analytically ! ! D31 D(5,4,6,15) 92.3165 calculate D2E/DX2 analytically ! ! D32 D(9,4,6,7) -134.0769 calculate D2E/DX2 analytically ! ! D33 D(9,4,6,8) 79.5211 calculate D2E/DX2 analytically ! ! D34 D(9,4,6,15) -23.6317 calculate D2E/DX2 analytically ! ! D35 D(10,4,6,7) -113.7005 calculate D2E/DX2 analytically ! ! D36 D(10,4,6,8) 99.8975 calculate D2E/DX2 analytically ! ! D37 D(10,4,6,15) -3.2553 calculate D2E/DX2 analytically ! ! D38 D(5,4,9,2) 141.1094 calculate D2E/DX2 analytically ! ! D39 D(5,4,9,3) 82.2018 calculate D2E/DX2 analytically ! ! D40 D(5,4,9,11) 113.6382 calculate D2E/DX2 analytically ! ! D41 D(6,4,9,2) -96.0479 calculate D2E/DX2 analytically ! ! D42 D(6,4,9,3) -154.9555 calculate D2E/DX2 analytically ! ! D43 D(6,4,9,11) -123.5191 calculate D2E/DX2 analytically ! ! D44 D(14,4,9,2) -118.6575 calculate D2E/DX2 analytically ! ! D45 D(14,4,9,3) -177.5651 calculate D2E/DX2 analytically ! ! D46 D(14,4,9,11) -146.1287 calculate D2E/DX2 analytically ! ! D47 D(16,4,9,2) -144.9558 calculate D2E/DX2 analytically ! ! D48 D(16,4,9,3) 156.1365 calculate D2E/DX2 analytically ! ! D49 D(16,4,9,11) -172.4271 calculate D2E/DX2 analytically ! ! D50 D(9,4,10,1) -51.7206 calculate D2E/DX2 analytically ! ! D51 D(5,4,12,2) 138.6431 calculate D2E/DX2 analytically ! ! D52 D(5,4,12,8) -138.651 calculate D2E/DX2 analytically ! ! D53 D(5,4,12,13) -179.9918 calculate D2E/DX2 analytically ! ! D54 D(10,4,12,2) 97.2843 calculate D2E/DX2 analytically ! ! D55 D(10,4,12,8) 179.9902 calculate D2E/DX2 analytically ! ! D56 D(10,4,12,13) 138.6494 calculate D2E/DX2 analytically ! ! D57 D(16,4,12,2) 179.9903 calculate D2E/DX2 analytically ! ! D58 D(16,4,12,8) -97.3039 calculate D2E/DX2 analytically ! ! D59 D(16,4,12,13) -138.6446 calculate D2E/DX2 analytically ! ! D60 D(1,4,14,7) 154.9417 calculate D2E/DX2 analytically ! ! D61 D(1,4,14,8) 96.034 calculate D2E/DX2 analytically ! ! D62 D(1,4,14,15) 123.552 calculate D2E/DX2 analytically ! ! D63 D(5,4,14,7) -82.2176 calculate D2E/DX2 analytically ! ! D64 D(5,4,14,8) -141.1253 calculate D2E/DX2 analytically ! ! D65 D(5,4,14,15) -113.6073 calculate D2E/DX2 analytically ! ! D66 D(9,4,14,7) 177.5403 calculate D2E/DX2 analytically ! ! D67 D(9,4,14,8) 118.6326 calculate D2E/DX2 analytically ! ! D68 D(9,4,14,15) 146.1506 calculate D2E/DX2 analytically ! ! D69 D(10,4,14,7) -156.1642 calculate D2E/DX2 analytically ! ! D70 D(10,4,14,8) 144.9281 calculate D2E/DX2 analytically ! ! D71 D(10,4,14,15) 172.4461 calculate D2E/DX2 analytically ! ! D72 D(7,6,12,1) 146.1491 calculate D2E/DX2 analytically ! ! D73 D(7,6,12,2) 172.4432 calculate D2E/DX2 analytically ! ! D74 D(7,6,12,9) 123.5511 calculate D2E/DX2 analytically ! ! D75 D(7,6,12,13) -113.6058 calculate D2E/DX2 analytically ! ! D76 D(15,6,12,1) 177.5407 calculate D2E/DX2 analytically ! ! D77 D(15,6,12,2) -156.1652 calculate D2E/DX2 analytically ! ! D78 D(15,6,12,9) 154.9427 calculate D2E/DX2 analytically ! ! D79 D(15,6,12,13) -82.2142 calculate D2E/DX2 analytically ! ! D80 D(16,6,12,1) 118.6339 calculate D2E/DX2 analytically ! ! D81 D(16,6,12,2) 144.928 calculate D2E/DX2 analytically ! ! D82 D(16,6,12,9) 96.036 calculate D2E/DX2 analytically ! ! D83 D(16,6,12,13) -141.1209 calculate D2E/DX2 analytically ! ! D84 D(14,6,16,4) -116.3123 calculate D2E/DX2 analytically ! ! D85 D(6,8,12,14) -51.7003 calculate D2E/DX2 analytically ! ! D86 D(3,9,12,6) 23.6 calculate D2E/DX2 analytically ! ! D87 D(3,9,12,8) 3.217 calculate D2E/DX2 analytically ! ! D88 D(3,9,12,13) -92.3461 calculate D2E/DX2 analytically ! ! D89 D(3,9,12,14) 67.3371 calculate D2E/DX2 analytically ! ! D90 D(10,9,12,6) -79.541 calculate D2E/DX2 analytically ! ! D91 D(10,9,12,8) -99.924 calculate D2E/DX2 analytically ! ! D92 D(10,9,12,13) 164.5129 calculate D2E/DX2 analytically ! ! D93 D(10,9,12,14) -35.8039 calculate D2E/DX2 analytically ! ! D94 D(11,9,12,6) 134.0482 calculate D2E/DX2 analytically ! ! D95 D(11,9,12,8) 113.6652 calculate D2E/DX2 analytically ! ! D96 D(11,9,12,13) 18.1021 calculate D2E/DX2 analytically ! ! D97 D(11,9,12,14) 177.7854 calculate D2E/DX2 analytically ! ! D98 D(1,12,14,7) -23.6287 calculate D2E/DX2 analytically ! ! D99 D(1,12,14,15) -134.0748 calculate D2E/DX2 analytically ! ! D100 D(1,12,14,16) 79.5113 calculate D2E/DX2 analytically ! ! D101 D(2,12,14,7) -3.2534 calculate D2E/DX2 analytically ! ! D102 D(2,12,14,15) -113.6995 calculate D2E/DX2 analytically ! ! D103 D(2,12,14,16) 99.8866 calculate D2E/DX2 analytically ! ! D104 D(9,12,14,7) -67.3622 calculate D2E/DX2 analytically ! ! D105 D(9,12,14,15) -177.8083 calculate D2E/DX2 analytically ! ! D106 D(9,12,14,16) 35.7778 calculate D2E/DX2 analytically ! ! D107 D(13,12,14,7) 92.3216 calculate D2E/DX2 analytically ! ! D108 D(13,12,14,15) -18.1245 calculate D2E/DX2 analytically ! ! D109 D(13,12,14,16) -164.5384 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 1.237238 -0.269773 -0.348074 2 1 0 1.304315 -1.305194 -0.069832 3 1 0 2.155838 0.275221 -0.218285 4 6 0 0.029312 0.394470 -0.175350 5 1 0 0.030763 1.469704 -0.211559 6 6 0 -1.174752 -0.267740 -0.380140 7 1 0 -2.095591 0.278623 -0.274413 8 1 0 -1.250749 -1.303090 -0.103854 9 6 0 1.263340 -0.570131 -2.346308 10 1 0 1.339642 0.465126 -2.622823 11 1 0 2.184033 -1.116836 -2.451712 12 6 0 0.059186 -1.232145 -2.551015 13 1 0 0.057605 -2.307379 -2.514817 14 6 0 -1.148655 -0.567711 -2.378165 15 1 0 -2.067433 -1.112343 -2.508195 16 1 0 -1.215412 0.467791 -2.656182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074251 0.000000 3 H 1.075960 1.801344 0.000000 4 C 1.389294 2.127352 2.130300 0.000000 5 H 2.121319 3.056482 2.437781 1.075845 0.000000 6 C 2.412203 2.705249 3.378436 1.389327 2.121414 7 H 3.378448 3.756287 4.251801 2.130363 2.438034 8 H 2.705082 2.555291 3.756195 2.127294 3.056512 9 C 2.020850 2.392559 2.457571 2.677002 3.199582 10 H 2.392707 3.106935 2.546379 2.777064 2.921735 11 H 2.457485 2.546122 2.631884 3.479755 4.042901 12 C 2.677110 2.777040 3.479904 2.879333 3.574053 13 H 3.199710 2.921748 4.043076 3.574058 4.424033 14 C 3.146827 3.448092 4.036742 2.676900 3.199417 15 H 4.036942 4.165512 5.000504 3.479798 4.042763 16 H 3.447732 4.022650 4.164824 2.776553 2.921124 6 7 8 9 10 6 C 0.000000 7 H 1.075936 0.000000 8 H 1.074272 1.801296 0.000000 9 C 3.146672 4.036775 3.447676 0.000000 10 H 3.448028 4.165410 4.022676 1.074263 0.000000 11 H 4.036559 5.000312 4.164716 1.075952 1.801355 12 C 2.676823 3.479714 2.776610 1.389300 2.127311 13 H 3.199324 4.042656 2.921152 2.121372 3.056480 14 C 2.020586 2.457386 2.392425 2.412206 2.705223 15 H 2.457408 2.631609 2.546412 3.378498 3.756289 16 H 2.392286 2.546238 3.106711 2.705091 2.555273 11 12 13 14 15 11 H 0.000000 12 C 2.130289 0.000000 13 H 2.437841 1.075844 0.000000 14 C 3.378425 1.389327 2.121362 0.000000 15 H 4.251844 2.130422 2.438020 1.075958 0.000000 16 H 3.756205 2.127309 3.056489 1.074251 1.801295 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978135 1.205457 -0.256734 2 1 0 0.823979 1.277285 -1.317437 3 1 0 1.302456 2.124959 0.198263 4 6 0 1.412579 -0.001001 0.277919 5 1 0 1.804035 -0.001306 1.280018 6 6 0 0.976224 -1.206745 -0.256876 7 1 0 1.299377 -2.126841 0.197693 8 1 0 0.821886 -1.278006 -1.317612 9 6 0 -0.976393 1.206766 0.256737 10 1 0 -0.822306 1.278328 1.317480 11 1 0 -1.299383 2.126720 -0.198273 12 6 0 -1.412595 0.000932 -0.277911 13 1 0 -1.804058 0.001108 -1.280006 14 6 0 -0.977960 -1.205440 0.256868 15 1 0 -1.302358 -2.125123 -0.197702 16 1 0 -0.823569 -1.276944 1.317559 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908347 4.0329097 2.4715450 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 231.7522964558 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: \\icfs16.cc.ic.ac.uk\jwp108\YR 3 Module 3\1 Cope\2\inputs\Chair_TS_guess1preopt.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) = -231.619322335 A.U. after 1 cycles Convg = 0.2857D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=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 3.36D+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= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.51D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.15D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.68D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.58D-10 5.69D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 7.01D-11 2.74D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.51D-12 5.26D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.49D-14 8.28D-08. 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= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 6.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.90D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.88D-08. Inverted reduced A of dimension 301 with in-core refinement. Isotropic polarizability for W= 0.000000 61.63 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 -11.17000 -11.16992 -11.16971 -11.15038 Alpha occ. eigenvalues -- -11.15037 -1.10051 -1.03225 -0.95517 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74769 -0.65470 -0.63084 -0.60679 Alpha occ. eigenvalues -- -0.57219 -0.52886 -0.50792 -0.50749 -0.50299 Alpha occ. eigenvalues -- -0.47907 -0.33706 -0.28109 Alpha virt. eigenvalues -- 0.14415 0.20671 0.28008 0.28803 0.30974 Alpha virt. eigenvalues -- 0.32780 0.33092 0.34100 0.37762 0.38017 Alpha virt. eigenvalues -- 0.38454 0.38825 0.41863 0.53029 0.53979 Alpha virt. eigenvalues -- 0.57313 0.57350 0.87997 0.88841 0.89362 Alpha virt. eigenvalues -- 0.93605 0.97946 0.98266 1.06959 1.07130 Alpha virt. eigenvalues -- 1.07490 1.09163 1.12126 1.14698 1.20019 Alpha virt. eigenvalues -- 1.26121 1.28944 1.29571 1.31547 1.33182 Alpha virt. eigenvalues -- 1.34290 1.38375 1.40631 1.41957 1.43382 Alpha virt. eigenvalues -- 1.45984 1.48877 1.61250 1.62737 1.67656 Alpha virt. eigenvalues -- 1.77689 1.95821 2.00058 2.28218 2.30804 Alpha virt. eigenvalues -- 2.75422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372931 0.397078 0.387642 0.438544 -0.042363 -0.112900 2 H 0.397078 0.474411 -0.024096 -0.049728 0.002273 0.000549 3 H 0.387642 -0.024096 0.471751 -0.044464 -0.002375 0.003385 4 C 0.438544 -0.049728 -0.044464 5.303627 0.407669 0.438431 5 H -0.042363 0.002273 -0.002375 0.407669 0.468696 -0.042352 6 C -0.112900 0.000549 0.003385 0.438431 -0.042352 5.373053 7 H 0.003385 -0.000042 -0.000062 -0.044446 -0.002374 0.387642 8 H 0.000549 0.001857 -0.000041 -0.049740 0.002274 0.397073 9 C 0.093256 -0.020977 -0.010528 -0.055764 0.000216 -0.018446 10 H -0.020969 0.000957 -0.000562 -0.006382 0.000398 0.000460 11 H -0.010533 -0.000562 -0.000291 0.001081 -0.000016 0.000187 12 C -0.055747 -0.006381 0.001080 -0.052607 0.000010 -0.055803 13 H 0.000217 0.000397 -0.000016 0.000010 0.000004 0.000214 14 C -0.018436 0.000460 0.000187 -0.055788 0.000214 0.093402 15 H 0.000187 -0.000011 0.000000 0.001081 -0.000016 -0.010544 16 H 0.000461 -0.000005 -0.000011 -0.006386 0.000399 -0.021001 7 8 9 10 11 12 1 C 0.003385 0.000549 0.093256 -0.020969 -0.010533 -0.055747 2 H -0.000042 0.001857 -0.020977 0.000957 -0.000562 -0.006381 3 H -0.000062 -0.000041 -0.010528 -0.000562 -0.000291 0.001080 4 C -0.044446 -0.049740 -0.055764 -0.006382 0.001081 -0.052607 5 H -0.002374 0.002274 0.000216 0.000398 -0.000016 0.000010 6 C 0.387642 0.397073 -0.018446 0.000460 0.000187 -0.055803 7 H 0.471735 -0.024095 0.000187 -0.000011 0.000000 0.001081 8 H -0.024095 0.474450 0.000461 -0.000005 -0.000011 -0.006386 9 C 0.000187 0.000461 5.372950 0.397080 0.387641 0.438553 10 H -0.000011 -0.000005 0.397080 0.474421 -0.024095 -0.049737 11 H 0.000000 -0.000011 0.387641 -0.024095 0.471754 -0.044464 12 C 0.001081 -0.006386 0.438553 -0.049737 -0.044464 5.303626 13 H -0.000016 0.000399 -0.042353 0.002273 -0.002376 0.407668 14 C -0.010545 -0.020993 -0.112900 0.000548 0.003386 0.438426 15 H -0.000291 -0.000562 0.003384 -0.000042 -0.000062 -0.044439 16 H -0.000562 0.000960 0.000552 0.001857 -0.000042 -0.049736 13 14 15 16 1 C 0.000217 -0.018436 0.000187 0.000461 2 H 0.000397 0.000460 -0.000011 -0.000005 3 H -0.000016 0.000187 0.000000 -0.000011 4 C 0.000010 -0.055788 0.001081 -0.006386 5 H 0.000004 0.000214 -0.000016 0.000399 6 C 0.000214 0.093402 -0.010544 -0.021001 7 H -0.000016 -0.010545 -0.000291 -0.000562 8 H 0.000399 -0.020993 -0.000562 0.000960 9 C -0.042353 -0.112900 0.003384 0.000552 10 H 0.002273 0.000548 -0.000042 0.001857 11 H -0.002376 0.003386 -0.000062 -0.000042 12 C 0.407668 0.438426 -0.044439 -0.049736 13 H 0.468699 -0.042362 -0.002373 0.002274 14 C -0.042362 5.373025 0.387641 0.397070 15 H -0.002373 0.387641 0.471728 -0.024095 16 H 0.002274 0.397070 -0.024095 0.474444 Mulliken atomic charges: 1 1 C -0.433301 2 H 0.223818 3 H 0.218402 4 C -0.225138 5 H 0.207344 6 C -0.433349 7 H 0.218415 8 H 0.223810 9 C -0.433310 10 H 0.223807 11 H 0.218404 12 C -0.225145 13 H 0.207341 14 C -0.433334 15 H 0.218414 16 H 0.223821 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008919 4 C -0.017794 6 C 0.008876 9 C 0.008901 12 C -0.017804 14 C 0.008902 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084171 2 H -0.009722 3 H 0.018036 4 C -0.212388 5 H 0.027498 6 C 0.084125 7 H 0.018026 8 H -0.009753 9 C 0.084147 10 H -0.009734 11 H 0.018036 12 C -0.212403 13 H 0.027497 14 C 0.084185 15 H 0.018026 16 H -0.009745 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092484 2 H 0.000000 3 H 0.000000 4 C -0.184890 5 H 0.000000 6 C 0.092398 7 H 0.000000 8 H 0.000000 9 C 0.092449 10 H 0.000000 11 H 0.000000 12 C -0.184906 13 H 0.000000 14 C 0.092465 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9140 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3752 YY= -35.6408 ZZ= -36.8765 XY= 0.0065 XZ= 2.0239 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4110 YY= 3.3233 ZZ= 2.0877 XY= 0.0065 XZ= 2.0239 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= -0.0017 ZZZ= 0.0000 XYY= 0.0002 XXY= -0.0011 XXZ= 0.0001 XZZ= 0.0001 YZZ= 0.0021 YYZ= -0.0002 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7097 YYYY= -308.1617 ZZZZ= -86.5127 XXXY= 0.0443 XXXZ= 13.2289 YYYX= 0.0148 YYYZ= -0.0093 ZZZX= 2.6574 ZZZY= -0.0019 XXYY= -111.4748 XXZZ= -73.4744 YYZZ= -68.8324 XXYZ= -0.0026 YYXZ= 4.0168 ZZXY= 0.0009 N-N= 2.317522964558D+02 E-N=-1.001844825029D+03 KE= 2.312260559566D+02 Exact polarizability: 64.165 0.007 70.943 5.799 -0.004 49.770 Approx polarizability: 63.871 0.006 69.196 7.400 -0.006 45.882 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 --- -817.9674 0.0001 0.0004 0.0005 4.4657 4.6202 Low frequencies --- 5.4603 209.6308 395.7975 ****** 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 -- -817.9674 209.6308 395.7975 Red. masses -- 9.8903 2.2188 6.7616 Frc consts -- 3.8988 0.0574 0.6241 IR Inten -- 5.8619 1.5749 0.0000 Raman Activ -- 0.0001 0.0000 16.9403 Depolar (P) -- 0.3389 0.6761 0.3835 Depolar (U) -- 0.5062 0.8068 0.5544 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 3 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 4 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 5 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 10 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 11 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 12 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 13 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 14 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 15 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 16 1 -0.20 -0.04 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.1284 422.1610 497.1702 Red. masses -- 4.3752 1.9979 1.8036 Frc consts -- 0.4528 0.2098 0.2627 IR Inten -- 0.0005 6.3416 0.0000 Raman Activ -- 17.2236 0.0012 3.8741 Depolar (P) -- 0.7500 0.7500 0.5427 Depolar (U) -- 0.8571 0.8571 0.7036 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 1 0.26 0.23 -0.05 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 3 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 8 1 -0.25 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 9 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 10 1 0.26 -0.23 -0.05 0.18 0.24 -0.09 0.02 -0.36 0.08 11 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 16 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 7 8 9 A A A Frequencies -- 528.0540 574.7848 876.0242 Red. masses -- 1.5774 2.6373 1.6027 Frc consts -- 0.2591 0.5134 0.7246 IR Inten -- 1.2912 0.0000 171.6652 Raman Activ -- 0.0000 36.2184 0.0019 Depolar (P) -- 0.6952 0.7495 0.7236 Depolar (U) -- 0.8202 0.8568 0.8396 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 2 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.14 -0.03 0.03 3 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.37 -0.03 -0.12 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.15 0.00 0.02 5 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.34 0.00 -0.18 6 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 7 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.37 0.03 -0.12 8 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 9 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 10 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.14 0.03 0.03 11 1 0.00 0.03 0.24 0.06 0.01 0.02 0.36 0.03 -0.11 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.15 0.00 0.01 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.32 0.00 -0.17 14 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 15 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.36 -0.03 -0.11 16 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.14 -0.03 0.03 10 11 12 A A A Frequencies -- 876.5610 904.9240 909.4454 Red. masses -- 1.3910 1.1815 1.1447 Frc consts -- 0.6297 0.5700 0.5578 IR Inten -- 0.0328 30.2607 0.0006 Raman Activ -- 9.7459 0.0000 0.7444 Depolar (P) -- 0.7222 0.7200 0.7500 Depolar (U) -- 0.8387 0.8372 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 2 1 0.13 0.06 -0.04 -0.18 0.03 0.05 0.29 0.19 -0.07 3 1 -0.30 -0.02 0.15 -0.42 0.02 0.17 -0.21 -0.11 0.25 4 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 5 1 -0.41 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 6 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 7 1 -0.30 0.02 0.16 0.42 0.02 -0.17 0.21 -0.11 -0.25 8 1 0.13 -0.06 -0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 9 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 10 1 -0.14 0.06 0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 11 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 -0.21 0.11 0.26 12 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 13 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 14 6 0.01 0.04 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 15 1 0.31 0.02 -0.16 -0.42 0.02 0.17 0.21 0.11 -0.26 16 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.0027 1087.0050 1097.0149 Red. masses -- 1.2974 1.9464 1.2734 Frc consts -- 0.7937 1.3551 0.9029 IR Inten -- 3.4657 0.0000 38.4506 Raman Activ -- 0.0000 36.3967 0.0000 Depolar (P) -- 0.2385 0.1282 0.6935 Depolar (U) -- 0.3851 0.2272 0.8190 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 2 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 3 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 6 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 7 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 0.11 -0.14 -0.20 8 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.24 0.08 0.05 9 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 10 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 11 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 14 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 15 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 0.11 0.14 -0.20 16 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.24 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.2241 1135.2513 1137.1622 Red. masses -- 1.0524 1.7027 1.0262 Frc consts -- 0.7602 1.2929 0.7818 IR Inten -- 0.0001 4.3115 2.7703 Raman Activ -- 3.5651 0.0000 0.0000 Depolar (P) -- 0.7500 0.2491 0.3670 Depolar (U) -- 0.8571 0.3988 0.5370 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 2 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 3 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 4 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 6 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 7 1 0.26 0.16 0.10 0.31 0.27 0.10 -0.24 -0.12 -0.06 8 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 9 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 10 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 11 1 -0.26 -0.16 -0.10 0.31 0.27 0.10 -0.24 -0.12 -0.06 12 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 15 1 0.26 -0.16 0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1164.7885 1221.9731 1247.2259 Red. masses -- 1.2577 1.1708 1.2331 Frc consts -- 1.0054 1.0300 1.1301 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9813 12.5749 7.7113 Depolar (P) -- 0.6640 0.0863 0.7500 Depolar (U) -- 0.7981 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 2 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 3 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 5 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 6 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 7 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 8 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 9 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 10 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 11 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 13 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 14 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 15 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.07 -0.09 16 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 22 23 24 A A A Frequencies -- 1267.0429 1367.6221 1391.5109 Red. masses -- 1.3422 1.4598 1.8730 Frc consts -- 1.2696 1.6087 2.1368 IR Inten -- 6.1875 2.9415 0.0000 Raman Activ -- 0.0001 0.0000 23.9036 Depolar (P) -- 0.7475 0.4908 0.2106 Depolar (U) -- 0.8555 0.6584 0.3479 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 3 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.40 -0.08 0.07 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 10 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 11 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 14 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 -0.40 0.08 0.07 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.6423 1414.3318 1575.0641 Red. masses -- 1.3660 1.9631 1.4013 Frc consts -- 1.6038 2.3137 2.0482 IR Inten -- 0.0000 1.1674 4.9097 Raman Activ -- 26.1361 0.0001 0.0000 Depolar (P) -- 0.7500 0.7500 0.2947 Depolar (U) -- 0.8571 0.8571 0.4552 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 2 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 3 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 7 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 10 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 11 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 14 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 15 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.8920 1677.6929 1679.5074 Red. masses -- 1.2448 1.4311 1.2229 Frc consts -- 1.8915 2.3733 2.0324 IR Inten -- 0.0000 0.1995 11.5523 Raman Activ -- 18.3437 0.0000 0.0000 Depolar (P) -- 0.7500 0.4322 0.7473 Depolar (U) -- 0.8571 0.6035 0.8554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 2 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 3 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 6 6 0.00 0.00 -0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 7 1 0.07 0.19 0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 8 1 -0.08 0.26 -0.01 0.11 -0.34 0.03 -0.07 0.33 -0.05 9 6 0.00 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 10 1 0.08 -0.26 0.02 0.11 -0.34 0.03 -0.07 0.33 -0.05 11 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 14 6 0.00 0.00 -0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 15 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 16 1 -0.08 -0.26 -0.01 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.7347 1731.8518 3299.4409 Red. masses -- 1.2184 2.5120 1.0604 Frc consts -- 2.0278 4.4390 6.8014 IR Inten -- 0.0000 0.0000 19.0991 Raman Activ -- 18.7284 3.3417 0.1389 Depolar (P) -- 0.7471 0.7500 0.7446 Depolar (U) -- 0.8552 0.8571 0.8536 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 0.02 -0.11 0.03 -0.01 -0.03 0.01 2 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.05 0.01 -0.27 3 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 0.11 0.34 0.17 4 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 5 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 6 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 7 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.10 -0.30 0.16 8 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.24 9 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.00 0.03 0.01 10 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.05 -0.01 -0.27 11 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.11 -0.34 0.17 12 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 13 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 14 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 15 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.10 0.30 0.16 16 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.24 34 35 36 A A A Frequencies -- 3299.8890 3304.2135 3306.2195 Red. masses -- 1.0588 1.0634 1.0571 Frc consts -- 6.7933 6.8404 6.8080 IR Inten -- 0.0561 0.0046 41.9715 Raman Activ -- 48.2106 148.4316 0.0146 Depolar (P) -- 0.7500 0.2691 0.2687 Depolar (U) -- 0.8571 0.4241 0.4236 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 2 1 0.05 -0.01 0.31 0.04 -0.01 0.23 -0.05 0.02 -0.33 3 1 -0.10 -0.30 -0.16 -0.10 -0.30 -0.15 0.11 0.31 0.16 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 1 -0.01 0.00 -0.01 0.14 0.00 0.36 0.00 0.00 0.00 6 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 7 1 0.11 -0.33 0.18 -0.10 0.29 -0.15 -0.11 0.31 -0.16 8 1 -0.06 -0.01 -0.33 0.04 0.01 0.23 0.06 0.02 0.34 9 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 10 1 0.05 0.01 0.31 -0.04 -0.01 -0.23 0.06 0.02 0.33 11 1 -0.10 0.30 -0.16 0.10 -0.30 0.15 -0.11 0.31 -0.16 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 1 -0.01 0.00 -0.02 -0.14 0.00 -0.36 0.00 0.00 0.00 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.11 0.34 0.18 0.10 0.29 0.15 0.11 0.31 0.16 16 1 -0.06 0.01 -0.34 -0.04 0.01 -0.22 -0.06 0.02 -0.34 37 38 39 A A A Frequencies -- 3316.9389 3319.5153 3372.5591 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0510 7.0351 7.4696 IR Inten -- 26.4929 0.0002 6.3924 Raman Activ -- 0.0018 320.1146 0.0002 Depolar (P) -- 0.1401 0.1416 0.1384 Depolar (U) -- 0.2458 0.2481 0.2432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 2 1 -0.04 0.01 -0.22 -0.04 0.02 -0.26 -0.06 0.03 -0.36 3 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 5 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 7 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 8 1 -0.04 -0.01 -0.22 -0.04 -0.01 -0.26 0.06 0.03 0.36 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 0.06 0.03 0.36 11 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 16 1 -0.04 0.01 -0.21 0.04 -0.01 0.26 -0.06 0.03 -0.36 40 41 42 A A A Frequencies -- 3378.1977 3378.5105 3383.0358 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4943 7.4891 7.4998 IR Inten -- 0.0000 0.0000 43.2237 Raman Activ -- 125.4777 93.4907 0.0002 Depolar (P) -- 0.6398 0.7499 0.4567 Depolar (U) -- 0.7803 0.8571 0.6271 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 2 1 0.06 -0.03 0.34 0.06 -0.03 0.38 -0.06 0.03 -0.36 3 1 0.09 0.28 0.13 0.10 0.29 0.14 -0.09 -0.27 -0.13 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 6 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 7 1 0.10 -0.29 0.14 -0.09 0.27 -0.13 -0.09 0.27 -0.13 8 1 0.06 0.03 0.36 -0.05 -0.03 -0.36 -0.06 -0.03 -0.36 9 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 10 1 -0.06 -0.03 -0.36 0.05 0.03 0.36 -0.06 -0.03 -0.36 11 1 -0.10 0.29 -0.14 0.09 -0.27 0.13 -0.09 0.27 -0.13 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.09 -0.28 -0.13 -0.10 -0.29 -0.14 -0.09 -0.27 -0.13 16 1 -0.06 0.03 -0.34 -0.06 0.03 -0.38 -0.06 0.03 -0.36 ------------------- - 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 1 and mass 1.00783 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 6 and mass 12.00000 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.11832 447.50350 730.20770 X 0.99990 0.00043 0.01379 Y -0.00043 1.00000 -0.00001 Z -0.01379 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19355 0.11862 Rotational constants (GHZ): 4.59083 4.03291 2.47155 1 imaginary frequencies ignored. Zero-point vibrational energy 400699.6 (Joules/Mol) 95.76950 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.61 569.46 603.03 607.39 715.32 (Kelvin) 759.75 826.99 1260.40 1261.17 1301.98 1308.49 1466.12 1563.96 1578.36 1593.05 1633.37 1636.12 1675.87 1758.14 1794.48 1822.99 1967.70 2002.07 2031.04 2034.91 2266.16 2310.52 2413.82 2416.43 2418.20 2491.75 4747.15 4747.80 4754.02 4756.91 4772.33 4776.04 4852.35 4860.47 4860.92 4867.43 Zero-point correction= 0.152618 (Hartree/Particle) Thermal correction to Energy= 0.157978 Thermal correction to Enthalpy= 0.158922 Thermal correction to Gibbs Free Energy= 0.124112 Sum of electronic and zero-point Energies= -231.466704 Sum of electronic and thermal Energies= -231.461344 Sum of electronic and thermal Enthalpies= -231.460400 Sum of electronic and thermal Free Energies= -231.495210 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.133 20.851 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.355 14.889 7.779 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.817232D-57 -57.087655 -131.449183 Total V=0 0.129358D+14 13.111794 30.191022 Vib (Bot) 0.217931D-69 -69.661681 -160.401949 Vib (Bot) 1 0.947598D+00 -0.023376 -0.053825 Vib (Bot) 2 0.451703D+00 -0.345147 -0.794730 Vib (Bot) 3 0.419218D+00 -0.377560 -0.869364 Vib (Bot) 4 0.415242D+00 -0.381699 -0.878893 Vib (Bot) 5 0.331407D+00 -0.479639 -1.104409 Vib (Bot) 6 0.303413D+00 -0.517965 -1.192659 Vib (Bot) 7 0.266495D+00 -0.574311 -1.322400 Vib (V=0) 0.344959D+01 0.537768 1.238256 Vib (V=0) 1 0.157142D+01 0.196292 0.451980 Vib (V=0) 2 0.117382D+01 0.069602 0.160265 Vib (V=0) 3 0.115249D+01 0.061637 0.141925 Vib (V=0) 4 0.114994D+01 0.060676 0.139712 Vib (V=0) 5 0.109986D+01 0.041337 0.095182 Vib (V=0) 6 0.108486D+01 0.035373 0.081450 Vib (V=0) 7 0.106659D+01 0.027996 0.064463 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128301D+06 5.108229 11.762133 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034726 0.000010388 0.000001035 2 1 -0.000020418 0.000006082 -0.000007747 3 1 0.000008516 0.000036718 -0.000018917 4 6 0.000024596 -0.000089714 -0.000032269 5 1 -0.000007965 -0.000001629 0.000018544 6 6 0.000022738 -0.000050895 -0.000014090 7 1 -0.000018400 0.000056233 -0.000020893 8 1 0.000014285 0.000018434 0.000000091 9 6 -0.000035977 -0.000007622 -0.000025956 10 1 -0.000014933 -0.000010416 0.000022690 11 1 0.000014101 -0.000038423 0.000013545 12 6 0.000014629 0.000085595 0.000037640 13 1 0.000002707 0.000000726 -0.000017595 14 6 0.000015514 0.000042959 0.000038890 15 1 -0.000000561 -0.000051509 0.000019635 16 1 0.000015895 -0.000006926 -0.000014602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089714 RMS 0.000029811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031285 RMS 0.000006911 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 --- -0.02907 0.00163 0.00601 0.00601 0.00630 Eigenvalues --- 0.00773 0.00812 0.00881 0.01221 0.01371 Eigenvalues --- 0.01512 0.01622 0.01636 0.01644 0.01731 Eigenvalues --- 0.01981 0.02027 0.02181 0.02329 0.02520 Eigenvalues --- 0.02941 0.03316 0.03756 0.04685 0.06443 Eigenvalues --- 0.06520 0.06736 0.08435 0.20344 0.23352 Eigenvalues --- 0.24008 0.25626 0.26216 0.26926 0.27655 Eigenvalues --- 0.28060 0.29713 0.31588 0.32481 0.32811 Eigenvalues --- 0.38944 0.39030 Eigenvectors required to have negative eigenvalues: R21 R4 R6 R24 R10 1 -0.30833 0.30833 0.20180 -0.20178 0.20129 R22 R5 R26 R8 R23 1 -0.20125 0.12495 -0.12493 0.12240 -0.12237 Angle between quadratic step and forces= 63.85 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022983 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R2 2.03327 0.00001 0.00000 0.00006 0.00006 2.03333 R3 2.62538 -0.00003 0.00000 -0.00005 -0.00005 2.62534 R4 3.81885 0.00000 0.00000 -0.00079 -0.00079 3.81806 R5 4.52156 -0.00001 0.00000 -0.00086 -0.00086 4.52070 R6 4.64397 0.00001 0.00000 -0.00066 -0.00066 4.64331 R7 5.05900 -0.00002 0.00000 -0.00066 -0.00066 5.05834 R8 4.52128 0.00000 0.00000 -0.00058 -0.00058 4.52070 R9 5.24785 -0.00002 0.00000 -0.00032 -0.00032 5.24753 R10 4.64414 0.00001 0.00000 -0.00083 -0.00083 4.64331 R11 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R12 2.62545 -0.00001 0.00000 -0.00011 -0.00011 2.62534 R13 5.05880 -0.00001 0.00000 -0.00046 -0.00046 5.05834 R14 5.24789 -0.00001 0.00000 -0.00036 -0.00036 5.24753 R15 5.44115 -0.00002 0.00000 -0.00061 -0.00061 5.44054 R16 5.05861 -0.00002 0.00000 -0.00026 -0.00026 5.05834 R17 5.24692 -0.00001 0.00000 0.00061 0.00061 5.24753 R18 2.03322 0.00003 0.00000 0.00011 0.00011 2.03333 R19 2.03008 -0.00002 0.00000 -0.00006 -0.00006 2.03002 R20 5.05846 -0.00001 0.00000 -0.00012 -0.00012 5.05834 R21 3.81835 -0.00001 0.00000 -0.00029 -0.00029 3.81806 R22 4.64383 0.00000 0.00000 -0.00052 -0.00052 4.64331 R23 4.52076 0.00000 0.00000 -0.00006 -0.00006 4.52070 R24 4.64379 0.00001 0.00000 -0.00048 -0.00048 4.64331 R25 5.24703 -0.00001 0.00000 0.00050 0.00050 5.24753 R26 4.52103 -0.00001 0.00000 -0.00033 -0.00033 4.52070 R27 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R28 2.03325 0.00002 0.00000 0.00008 0.00008 2.03333 R29 2.62540 -0.00003 0.00000 -0.00006 -0.00006 2.62534 R30 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R31 2.62545 -0.00001 0.00000 -0.00011 -0.00011 2.62534 R32 2.03327 0.00002 0.00000 0.00006 0.00006 2.03333 R33 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 A1 1.98631 0.00001 0.00000 0.00020 0.00020 1.98651 A2 2.07478 -0.00001 0.00000 -0.00004 -0.00004 2.07474 A3 2.14077 0.00000 0.00000 0.00015 0.00015 2.14092 A4 1.43582 0.00000 0.00000 -0.00013 -0.00013 1.43568 A5 2.07730 0.00000 0.00000 -0.00023 -0.00023 2.07708 A6 1.49329 0.00000 0.00000 -0.00031 -0.00031 1.49297 A7 1.51970 0.00000 0.00000 0.00011 0.00011 1.51981 A8 2.28767 -0.00001 0.00000 -0.00004 -0.00004 2.28763 A9 2.22207 0.00001 0.00000 0.00021 0.00021 2.22228 A10 0.76058 0.00000 0.00000 0.00019 0.00019 0.76077 A11 0.85917 -0.00001 0.00000 0.00013 0.00013 0.85930 A12 0.85162 0.00000 0.00000 0.00007 0.00007 0.85169 A13 2.06291 0.00000 0.00000 -0.00008 -0.00008 2.06283 A14 2.10284 0.00000 0.00000 0.00030 0.00030 2.10314 A15 1.67945 0.00000 0.00000 -0.00002 -0.00002 1.67943 A16 1.86640 0.00000 0.00000 0.00000 0.00001 1.86640 A17 2.06301 0.00000 0.00000 -0.00018 -0.00018 2.06283 A18 1.90944 0.00000 0.00000 0.00018 0.00018 1.90962 A19 1.51504 0.00000 0.00000 0.00016 0.00016 1.51520 A20 2.13746 0.00000 0.00000 0.00020 0.00020 2.13767 A21 1.90936 0.00000 0.00000 0.00026 0.00026 1.90962 A22 1.51491 0.00000 0.00000 0.00029 0.00029 1.51520 A23 1.67923 0.00000 0.00000 0.00021 0.00021 1.67943 A24 1.86621 0.00000 0.00000 0.00019 0.00019 1.86640 A25 0.93476 0.00000 0.00000 0.00013 0.00013 0.93489 A26 1.03744 -0.00001 0.00000 0.00017 0.00017 1.03761 A27 0.77034 0.00000 0.00000 0.00007 0.00007 0.77041 A28 1.03741 -0.00001 0.00000 0.00020 0.00020 1.03761 A29 0.95624 -0.00001 0.00000 0.00027 0.00027 0.95651 A30 0.77040 0.00000 0.00000 0.00001 0.00001 0.77041 A31 2.07739 0.00000 0.00000 -0.00031 -0.00031 2.07707 A32 2.07461 -0.00001 0.00000 0.00013 0.00013 2.07474 A33 2.22218 0.00000 0.00000 0.00010 0.00010 2.22228 A34 1.98623 0.00001 0.00000 0.00028 0.00028 1.98651 A35 2.28785 -0.00001 0.00000 -0.00022 -0.00022 2.28763 A36 1.51950 0.00000 0.00000 0.00031 0.00031 1.51981 A37 1.49353 0.00000 0.00000 -0.00056 -0.00056 1.49297 A38 1.43616 0.00000 0.00000 -0.00048 -0.00048 1.43568 A39 2.14100 0.00000 0.00000 -0.00008 -0.00009 2.14092 A40 0.85174 0.00000 0.00000 -0.00006 -0.00006 0.85169 A41 0.85929 0.00000 0.00000 0.00001 0.00001 0.85930 A42 0.76063 0.00000 0.00000 0.00014 0.00014 0.76077 A43 0.76059 0.00000 0.00000 0.00019 0.00019 0.76077 A44 0.85923 -0.00001 0.00000 0.00007 0.00007 0.85930 A45 2.14096 0.00000 0.00000 -0.00004 -0.00004 2.14092 A46 1.49317 0.00000 0.00000 -0.00019 -0.00019 1.49297 A47 0.85163 0.00000 0.00000 0.00005 0.00005 0.85169 A48 1.43599 0.00000 0.00000 -0.00030 -0.00030 1.43568 A49 1.51962 0.00000 0.00000 0.00019 0.00019 1.51981 A50 2.22215 0.00000 0.00000 0.00013 0.00013 2.22228 A51 2.28761 -0.00001 0.00000 0.00002 0.00002 2.28763 A52 1.98632 0.00001 0.00000 0.00019 0.00019 1.98651 A53 2.07469 0.00000 0.00000 0.00005 0.00005 2.07474 A54 2.07729 0.00000 0.00000 -0.00021 -0.00021 2.07708 A55 0.93476 0.00000 0.00000 0.00013 0.00013 0.93489 A56 1.03740 -0.00001 0.00000 0.00020 0.00020 1.03761 A57 1.90947 0.00000 0.00000 0.00015 0.00015 1.90962 A58 1.67928 0.00000 0.00000 0.00016 0.00016 1.67943 A59 0.77036 0.00000 0.00000 0.00005 0.00005 0.77041 A60 1.03744 -0.00001 0.00000 0.00017 0.00017 1.03761 A61 0.95624 -0.00001 0.00000 0.00027 0.00027 0.95651 A62 1.51507 0.00000 0.00000 0.00013 0.00013 1.51520 A63 1.86630 -0.00001 0.00000 0.00011 0.00011 1.86640 A64 0.77039 0.00000 0.00000 0.00002 0.00002 0.77041 A65 2.13747 0.00000 0.00000 0.00020 0.00020 2.13767 A66 1.67938 0.00000 0.00000 0.00006 0.00006 1.67943 A67 1.90934 0.00000 0.00000 0.00029 0.00029 1.90962 A68 1.86629 0.00000 0.00000 0.00011 0.00011 1.86640 A69 1.51488 0.00000 0.00000 0.00032 0.00032 1.51520 A70 2.06298 0.00000 0.00000 -0.00016 -0.00016 2.06283 A71 2.10284 0.00000 0.00000 0.00030 0.00030 2.10314 A72 2.06293 0.00000 0.00000 -0.00010 -0.00010 2.06283 A73 0.85171 0.00000 0.00000 -0.00002 -0.00002 0.85169 A74 0.85925 0.00000 0.00000 0.00006 0.00006 0.85930 A75 2.28783 0.00000 0.00000 -0.00020 -0.00020 2.28763 A76 0.76062 0.00000 0.00000 0.00015 0.00015 0.76077 A77 2.22210 0.00001 0.00000 0.00018 0.00018 2.22228 A78 1.51951 0.00000 0.00000 0.00029 0.00029 1.51981 A79 1.43602 0.00000 0.00000 -0.00033 -0.00033 1.43568 A80 1.49357 0.00000 0.00000 -0.00060 -0.00060 1.49297 A81 2.14083 0.00000 0.00000 0.00008 0.00008 2.14092 A82 2.07745 -0.00001 0.00000 -0.00038 -0.00038 2.07707 A83 2.07467 -0.00001 0.00000 0.00008 0.00008 2.07474 A84 1.98623 0.00001 0.00000 0.00029 0.00029 1.98651 D1 2.87145 0.00000 0.00000 -0.00042 -0.00042 2.87104 D2 -0.62470 0.00000 0.00000 -0.00034 -0.00034 -0.62503 D3 -1.38805 0.00000 0.00000 -0.00014 -0.00014 -1.38819 D4 -1.74378 0.00000 0.00000 -0.00009 -0.00009 -1.74388 D5 0.31594 -0.00001 0.00000 -0.00037 -0.00037 0.31556 D6 3.10297 -0.00001 0.00000 -0.00029 -0.00029 3.10268 D7 2.33962 -0.00001 0.00000 -0.00010 -0.00010 2.33952 D8 1.98389 -0.00001 0.00000 -0.00005 -0.00005 1.98384 D9 -1.61181 -0.00001 0.00000 -0.00049 -0.00049 -1.61230 D10 1.17523 -0.00001 0.00000 -0.00041 -0.00041 1.17482 D11 0.41188 -0.00001 0.00000 -0.00022 -0.00022 0.41166 D12 0.05614 -0.00001 0.00000 -0.00017 -0.00017 0.05597 D13 -2.55042 0.00000 0.00000 0.00053 0.00053 -2.54989 D14 -3.00944 0.00000 0.00000 0.00065 0.00065 -3.00879 D15 1.98342 0.00000 0.00000 0.00024 0.00024 1.98366 D16 -2.15581 0.00000 0.00000 0.00026 0.00026 -2.15555 D17 -2.07094 0.00000 0.00000 -0.00003 -0.00003 -2.07097 D18 -2.52996 0.00000 0.00000 0.00009 0.00009 -2.52986 D19 2.46290 0.00000 0.00000 -0.00032 -0.00032 2.46258 D20 -1.67633 0.00000 0.00000 -0.00030 -0.00030 -1.67663 D21 -3.09911 -0.00001 0.00000 -0.00020 -0.00020 -3.09930 D22 2.72506 -0.00001 0.00000 -0.00007 -0.00007 2.72499 D23 1.43473 -0.00001 0.00000 -0.00048 -0.00048 1.43425 D24 -2.70450 -0.00001 0.00000 -0.00046 -0.00046 -2.70496 D25 -2.02960 0.00000 0.00000 0.00019 0.00019 -2.02941 D26 -3.10342 0.00001 0.00000 0.00074 0.00074 -3.10268 D27 0.62456 0.00001 0.00000 0.00047 0.00047 0.62503 D28 -1.17579 0.00001 0.00000 0.00097 0.00097 -1.17482 D29 -0.31641 0.00001 0.00000 0.00084 0.00084 -0.31556 D30 -2.87160 0.00001 0.00000 0.00057 0.00057 -2.87103 D31 1.61123 0.00001 0.00000 0.00108 0.00108 1.61230 D32 -2.34008 0.00001 0.00000 0.00056 0.00056 -2.33952 D33 1.38790 0.00001 0.00000 0.00029 0.00029 1.38819 D34 -0.41245 0.00001 0.00000 0.00079 0.00079 -0.41166 D35 -1.98445 0.00001 0.00000 0.00061 0.00061 -1.98384 D36 1.74354 0.00001 0.00000 0.00034 0.00034 1.74388 D37 -0.05682 0.00001 0.00000 0.00084 0.00084 -0.05597 D38 2.46282 0.00000 0.00000 -0.00024 -0.00024 2.46258 D39 1.43469 -0.00001 0.00000 -0.00044 -0.00044 1.43425 D40 1.98336 0.00000 0.00000 0.00030 0.00030 1.98366 D41 -1.67635 0.00000 0.00000 -0.00028 -0.00028 -1.67663 D42 -2.70448 -0.00001 0.00000 -0.00048 -0.00048 -2.70496 D43 -2.15581 0.00000 0.00000 0.00026 0.00026 -2.15555 D44 -2.07096 0.00000 0.00000 -0.00001 -0.00001 -2.07097 D45 -3.09910 -0.00001 0.00000 -0.00021 -0.00021 -3.09930 D46 -2.55043 0.00000 0.00000 0.00053 0.00053 -2.54989 D47 -2.52996 0.00000 0.00000 0.00009 0.00009 -2.52986 D48 2.72510 -0.00001 0.00000 -0.00011 -0.00011 2.72499 D49 -3.00942 0.00000 0.00000 0.00063 0.00063 -3.00879 D50 -0.90269 0.00000 0.00000 -0.00012 -0.00012 -0.90281 D51 2.41978 0.00000 0.00000 -0.00013 -0.00013 2.41965 D52 -2.41992 0.00000 0.00000 0.00027 0.00027 -2.41965 D53 -3.14145 0.00000 0.00000 -0.00014 -0.00014 -3.14159 D54 1.69793 0.00001 0.00000 -0.00023 -0.00023 1.69770 D55 3.14142 0.00000 0.00000 0.00017 0.00017 -3.14159 D56 2.41989 0.00000 0.00000 -0.00024 -0.00024 2.41965 D57 3.14142 0.00000 0.00000 0.00017 0.00017 -3.14159 D58 -1.69827 0.00000 0.00000 0.00057 0.00057 -1.69770 D59 -2.41981 0.00000 0.00000 0.00016 0.00016 -2.41965 D60 2.70424 0.00001 0.00000 0.00072 0.00072 2.70496 D61 1.67611 0.00000 0.00000 0.00052 0.00052 1.67663 D62 2.15639 -0.00001 0.00000 -0.00084 -0.00084 2.15555 D63 -1.43497 0.00001 0.00000 0.00072 0.00072 -1.43425 D64 -2.46310 0.00000 0.00000 0.00052 0.00052 -2.46258 D65 -1.98282 -0.00001 0.00000 -0.00084 -0.00084 -1.98366 D66 3.09866 0.00001 0.00000 0.00064 0.00064 3.09930 D67 2.07053 0.00000 0.00000 0.00044 0.00044 2.07097 D68 2.55081 -0.00001 0.00000 -0.00092 -0.00092 2.54989 D69 -2.72558 0.00001 0.00000 0.00059 0.00059 -2.72499 D70 2.52947 0.00000 0.00000 0.00039 0.00039 2.52987 D71 3.00975 -0.00001 0.00000 -0.00096 -0.00096 3.00879 D72 2.55078 -0.00001 0.00000 -0.00089 -0.00089 2.54989 D73 3.00970 -0.00001 0.00000 -0.00091 -0.00091 3.00879 D74 2.15637 -0.00001 0.00000 -0.00082 -0.00082 2.15555 D75 -1.98279 -0.00001 0.00000 -0.00086 -0.00086 -1.98366 D76 3.09867 0.00001 0.00000 0.00063 0.00063 3.09930 D77 -2.72560 0.00001 0.00000 0.00061 0.00061 -2.72499 D78 2.70426 0.00001 0.00000 0.00070 0.00070 2.70496 D79 -1.43491 0.00001 0.00000 0.00066 0.00066 -1.43425 D80 2.07055 0.00000 0.00000 0.00042 0.00042 2.07097 D81 2.52947 0.00000 0.00000 0.00039 0.00039 2.52987 D82 1.67614 0.00000 0.00000 0.00049 0.00049 1.67663 D83 -2.46302 0.00000 0.00000 0.00044 0.00044 -2.46258 D84 -2.03003 0.00000 0.00000 0.00063 0.00063 -2.02941 D85 -0.90234 0.00000 0.00000 -0.00047 -0.00047 -0.90281 D86 0.41190 -0.00001 0.00000 -0.00024 -0.00024 0.41166 D87 0.05615 -0.00001 0.00000 -0.00017 -0.00017 0.05597 D88 -1.61174 -0.00001 0.00000 -0.00056 -0.00056 -1.61230 D89 1.17525 -0.00001 0.00000 -0.00044 -0.00044 1.17482 D90 -1.38825 0.00000 0.00000 0.00006 0.00006 -1.38819 D91 -1.74400 0.00000 0.00000 0.00013 0.00013 -1.74388 D92 2.87129 0.00000 0.00000 -0.00026 -0.00026 2.87104 D93 -0.62490 0.00000 0.00000 -0.00014 -0.00014 -0.62503 D94 2.33958 -0.00001 0.00000 -0.00006 -0.00006 2.33952 D95 1.98383 -0.00001 0.00000 0.00001 0.00001 1.98384 D96 0.31594 -0.00001 0.00000 -0.00038 -0.00038 0.31556 D97 3.10294 -0.00001 0.00000 -0.00026 -0.00026 3.10268 D98 -0.41240 0.00000 0.00000 0.00074 0.00074 -0.41166 D99 -2.34005 0.00001 0.00000 0.00052 0.00052 -2.33952 D100 1.38773 0.00001 0.00000 0.00046 0.00046 1.38819 D101 -0.05678 0.00001 0.00000 0.00081 0.00081 -0.05597 D102 -1.98443 0.00001 0.00000 0.00059 0.00059 -1.98384 D103 1.74335 0.00001 0.00000 0.00053 0.00053 1.74388 D104 -1.17569 0.00000 0.00000 0.00088 0.00088 -1.17482 D105 -3.10334 0.00000 0.00000 0.00066 0.00066 -3.10268 D106 0.62444 0.00001 0.00000 0.00059 0.00059 0.62503 D107 1.61132 0.00000 0.00000 0.00099 0.00099 1.61230 D108 -0.31633 0.00000 0.00000 0.00077 0.00077 -0.31556 D109 -2.87174 0.00001 0.00000 0.00070 0.00070 -2.87103 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001391 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-1.427541D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0209 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3927 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4575 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6771 -DE/DX = 0.0 ! ! R8 R(2,9) 2.3926 -DE/DX = 0.0 ! ! R9 R(2,12) 2.777 -DE/DX = 0.0 ! ! R10 R(3,9) 2.4576 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R13 R(4,9) 2.677 -DE/DX = 0.0 ! ! R14 R(4,10) 2.7771 -DE/DX = 0.0 ! ! R15 R(4,12) 2.8793 -DE/DX = 0.0 ! ! R16 R(4,14) 2.6769 -DE/DX = 0.0 ! ! R17 R(4,16) 2.7766 -DE/DX = 0.0 ! ! R18 R(6,7) 1.0759 -DE/DX = 0.0 ! ! R19 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R20 R(6,12) 2.6768 -DE/DX = 0.0 ! ! R21 R(6,14) 2.0206 -DE/DX = 0.0 ! ! R22 R(6,15) 2.4574 -DE/DX = 0.0 ! ! R23 R(6,16) 2.3923 -DE/DX = 0.0 ! ! R24 R(7,14) 2.4574 -DE/DX = 0.0 ! ! R25 R(8,12) 2.7766 -DE/DX = 0.0 ! ! R26 R(8,14) 2.3924 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0743 -DE/DX = 0.0 ! ! R28 R(9,11) 1.076 -DE/DX = 0.0 ! ! R29 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R30 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R31 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R32 R(14,15) 1.076 -DE/DX = 0.0 ! ! R33 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.807 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8764 -DE/DX = 0.0 ! ! A3 A(2,1,10) 122.657 -DE/DX = 0.0 ! ! A4 A(2,1,11) 82.2663 -DE/DX = 0.0 ! ! A5 A(3,1,4) 119.0206 -DE/DX = 0.0 ! ! A6 A(3,1,10) 85.559 -DE/DX = 0.0 ! ! A7 A(3,1,11) 87.0723 -DE/DX = 0.0 ! ! A8 A(3,1,12) 131.0741 -DE/DX = 0.0 ! ! A9 A(4,1,11) 127.3151 -DE/DX = 0.0 ! ! A10 A(10,1,11) 43.5782 -DE/DX = 0.0 ! ! A11 A(10,1,12) 49.2266 -DE/DX = 0.0 ! ! A12 A(11,1,12) 48.794 -DE/DX = 0.0 ! ! A13 A(1,4,5) 118.1958 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.4841 -DE/DX = 0.0 ! ! A15 A(1,4,14) 96.2255 -DE/DX = 0.0 ! ! A16 A(1,4,16) 106.9368 -DE/DX = 0.0 ! ! A17 A(5,4,6) 118.2018 -DE/DX = 0.0 ! ! A18 A(5,4,9) 109.4028 -DE/DX = 0.0 ! ! A19 A(5,4,10) 86.8054 -DE/DX = 0.0 ! ! A20 A(5,4,12) 122.4677 -DE/DX = 0.0 ! ! A21 A(5,4,14) 109.3983 -DE/DX = 0.0 ! ! A22 A(5,4,16) 86.7978 -DE/DX = 0.0 ! ! A23 A(6,4,9) 96.2126 -DE/DX = 0.0 ! ! A24 A(6,4,10) 106.9262 -DE/DX = 0.0 ! ! A25 A(9,4,14) 53.5581 -DE/DX = 0.0 ! ! A26 A(9,4,16) 59.4411 -DE/DX = 0.0 ! ! A27 A(10,4,12) 44.1371 -DE/DX = 0.0 ! ! A28 A(10,4,14) 59.4389 -DE/DX = 0.0 ! ! A29 A(10,4,16) 54.7884 -DE/DX = 0.0 ! ! A30 A(12,4,16) 44.1408 -DE/DX = 0.0 ! ! A31 A(4,6,7) 119.0256 -DE/DX = 0.0 ! ! A32 A(4,6,8) 118.8666 -DE/DX = 0.0 ! ! A33 A(4,6,15) 127.3216 -DE/DX = 0.0 ! ! A34 A(7,6,8) 113.8026 -DE/DX = 0.0 ! ! A35 A(7,6,12) 131.084 -DE/DX = 0.0 ! ! A36 A(7,6,15) 87.061 -DE/DX = 0.0 ! ! A37 A(7,6,16) 85.5732 -DE/DX = 0.0 ! ! A38 A(8,6,15) 82.2861 -DE/DX = 0.0 ! ! A39 A(8,6,16) 122.6704 -DE/DX = 0.0 ! ! A40 A(12,6,15) 48.8014 -DE/DX = 0.0 ! ! A41 A(12,6,16) 49.2336 -DE/DX = 0.0 ! ! A42 A(15,6,16) 43.5812 -DE/DX = 0.0 ! ! A43 A(2,9,3) 43.5784 -DE/DX = 0.0 ! ! A44 A(2,9,4) 49.2302 -DE/DX = 0.0 ! ! A45 A(2,9,10) 122.6679 -DE/DX = 0.0 ! ! A46 A(2,9,11) 85.5522 -DE/DX = 0.0 ! ! A47 A(3,9,4) 48.7949 -DE/DX = 0.0 ! ! A48 A(3,9,10) 82.2761 -DE/DX = 0.0 ! ! A49 A(3,9,11) 87.068 -DE/DX = 0.0 ! ! A50 A(3,9,12) 127.3197 -DE/DX = 0.0 ! ! A51 A(4,9,11) 131.0706 -DE/DX = 0.0 ! ! A52 A(10,9,11) 113.8078 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.8712 -DE/DX = 0.0 ! ! A54 A(11,9,12) 119.0197 -DE/DX = 0.0 ! ! A55 A(1,12,6) 53.5577 -DE/DX = 0.0 ! ! A56 A(1,12,8) 59.4389 -DE/DX = 0.0 ! ! A57 A(1,12,13) 109.4046 -DE/DX = 0.0 ! ! A58 A(1,12,14) 96.2154 -DE/DX = 0.0 ! ! A59 A(2,12,4) 44.1382 -DE/DX = 0.0 ! ! A60 A(2,12,6) 59.4408 -DE/DX = 0.0 ! ! A61 A(2,12,8) 54.7884 -DE/DX = 0.0 ! ! A62 A(2,12,13) 86.8074 -DE/DX = 0.0 ! ! A63 A(2,12,14) 106.9308 -DE/DX = 0.0 ! ! A64 A(4,12,8) 44.1401 -DE/DX = 0.0 ! ! A65 A(4,12,13) 122.4682 -DE/DX = 0.0 ! ! A66 A(6,12,9) 96.2212 -DE/DX = 0.0 ! ! A67 A(6,12,13) 109.3969 -DE/DX = 0.0 ! ! A68 A(8,12,9) 106.9308 -DE/DX = 0.0 ! ! A69 A(8,12,13) 86.7964 -DE/DX = 0.0 ! ! A70 A(9,12,13) 118.2003 -DE/DX = 0.0 ! ! A71 A(9,12,14) 120.4839 -DE/DX = 0.0 ! ! A72 A(13,12,14) 118.1971 -DE/DX = 0.0 ! ! A73 A(4,14,7) 48.7992 -DE/DX = 0.0 ! ! A74 A(4,14,8) 49.2311 -DE/DX = 0.0 ! ! A75 A(4,14,15) 131.0832 -DE/DX = 0.0 ! ! A76 A(7,14,8) 43.5802 -DE/DX = 0.0 ! ! A77 A(7,14,12) 127.317 -DE/DX = 0.0 ! ! A78 A(7,14,15) 87.0617 -DE/DX = 0.0 ! ! A79 A(7,14,16) 82.2778 -DE/DX = 0.0 ! ! A80 A(8,14,15) 85.5755 -DE/DX = 0.0 ! ! A81 A(8,14,16) 122.6607 -DE/DX = 0.0 ! ! A82 A(12,14,15) 119.0294 -DE/DX = 0.0 ! ! A83 A(12,14,16) 118.8696 -DE/DX = 0.0 ! ! A84 A(15,14,16) 113.8024 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.5221 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.7924 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) -79.5292 -DE/DX = 0.0 ! ! D4 D(2,1,4,16) -99.9114 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 18.1018 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 177.7873 -DE/DX = 0.0 ! ! D7 D(3,1,4,14) 134.0505 -DE/DX = 0.0 ! ! D8 D(3,1,4,16) 113.6683 -DE/DX = 0.0 ! ! D9 D(11,1,4,5) -92.3499 -DE/DX = 0.0 ! ! D10 D(11,1,4,6) 67.3356 -DE/DX = 0.0 ! ! D11 D(11,1,4,14) 23.5988 -DE/DX = 0.0 ! ! D12 D(11,1,4,16) 3.2166 -DE/DX = 0.0 ! ! D13 D(3,1,12,6) -146.1283 -DE/DX = 0.0 ! ! D14 D(3,1,12,8) -172.428 -DE/DX = 0.0 ! ! D15 D(3,1,12,13) 113.6415 -DE/DX = 0.0 ! ! D16 D(3,1,12,14) -123.519 -DE/DX = 0.0 ! ! D17 D(10,1,12,6) -118.6562 -DE/DX = 0.0 ! ! D18 D(10,1,12,8) -144.9558 -DE/DX = 0.0 ! ! D19 D(10,1,12,13) 141.1137 -DE/DX = 0.0 ! ! D20 D(10,1,12,14) -96.0468 -DE/DX = 0.0 ! ! D21 D(11,1,12,6) -177.5658 -DE/DX = 0.0 ! ! D22 D(11,1,12,8) 156.1345 -DE/DX = 0.0 ! ! D23 D(11,1,12,13) 82.204 -DE/DX = 0.0 ! ! D24 D(11,1,12,14) -154.9565 -DE/DX = 0.0 ! ! D25 D(1,2,9,12) -116.2875 -DE/DX = 0.0 ! ! D26 D(1,4,6,7) -177.8131 -DE/DX = 0.0 ! ! D27 D(1,4,6,8) 35.7849 -DE/DX = 0.0 ! ! D28 D(1,4,6,15) -67.3679 -DE/DX = 0.0 ! ! D29 D(5,4,6,7) -18.1288 -DE/DX = 0.0 ! ! D30 D(5,4,6,8) -164.5308 -DE/DX = 0.0 ! ! D31 D(5,4,6,15) 92.3165 -DE/DX = 0.0 ! ! D32 D(9,4,6,7) -134.0769 -DE/DX = 0.0 ! ! D33 D(9,4,6,8) 79.5211 -DE/DX = 0.0 ! ! D34 D(9,4,6,15) -23.6317 -DE/DX = 0.0 ! ! D35 D(10,4,6,7) -113.7005 -DE/DX = 0.0 ! ! D36 D(10,4,6,8) 99.8975 -DE/DX = 0.0 ! ! D37 D(10,4,6,15) -3.2553 -DE/DX = 0.0 ! ! D38 D(5,4,9,2) 141.1094 -DE/DX = 0.0 ! ! D39 D(5,4,9,3) 82.2018 -DE/DX = 0.0 ! ! D40 D(5,4,9,11) 113.6382 -DE/DX = 0.0 ! ! D41 D(6,4,9,2) -96.0479 -DE/DX = 0.0 ! ! D42 D(6,4,9,3) -154.9555 -DE/DX = 0.0 ! ! D43 D(6,4,9,11) -123.5191 -DE/DX = 0.0 ! ! D44 D(14,4,9,2) -118.6575 -DE/DX = 0.0 ! ! D45 D(14,4,9,3) -177.5651 -DE/DX = 0.0 ! ! D46 D(14,4,9,11) -146.1287 -DE/DX = 0.0 ! ! D47 D(16,4,9,2) -144.9558 -DE/DX = 0.0 ! ! D48 D(16,4,9,3) 156.1365 -DE/DX = 0.0 ! ! D49 D(16,4,9,11) -172.4271 -DE/DX = 0.0 ! ! D50 D(9,4,10,1) -51.7206 -DE/DX = 0.0 ! ! D51 D(5,4,12,2) 138.6431 -DE/DX = 0.0 ! ! D52 D(5,4,12,8) -138.651 -DE/DX = 0.0 ! ! D53 D(5,4,12,13) -179.9918 -DE/DX = 0.0 ! ! D54 D(10,4,12,2) 97.2843 -DE/DX = 0.0 ! ! D55 D(10,4,12,8) -180.0098 -DE/DX = 0.0 ! ! D56 D(10,4,12,13) 138.6494 -DE/DX = 0.0 ! ! D57 D(16,4,12,2) -180.0097 -DE/DX = 0.0 ! ! D58 D(16,4,12,8) -97.3039 -DE/DX = 0.0 ! ! D59 D(16,4,12,13) -138.6446 -DE/DX = 0.0 ! ! D60 D(1,4,14,7) 154.9417 -DE/DX = 0.0 ! ! D61 D(1,4,14,8) 96.034 -DE/DX = 0.0 ! ! D62 D(1,4,14,15) 123.552 -DE/DX = 0.0 ! ! D63 D(5,4,14,7) -82.2176 -DE/DX = 0.0 ! ! D64 D(5,4,14,8) -141.1253 -DE/DX = 0.0 ! ! D65 D(5,4,14,15) -113.6073 -DE/DX = 0.0 ! ! D66 D(9,4,14,7) 177.5403 -DE/DX = 0.0 ! ! D67 D(9,4,14,8) 118.6326 -DE/DX = 0.0 ! ! D68 D(9,4,14,15) 146.1506 -DE/DX = 0.0 ! ! D69 D(10,4,14,7) -156.1642 -DE/DX = 0.0 ! ! D70 D(10,4,14,8) 144.9281 -DE/DX = 0.0 ! ! D71 D(10,4,14,15) 172.4461 -DE/DX = 0.0 ! ! D72 D(7,6,12,1) 146.1491 -DE/DX = 0.0 ! ! D73 D(7,6,12,2) 172.4432 -DE/DX = 0.0 ! ! D74 D(7,6,12,9) 123.5511 -DE/DX = 0.0 ! ! D75 D(7,6,12,13) -113.6058 -DE/DX = 0.0 ! ! D76 D(15,6,12,1) 177.5407 -DE/DX = 0.0 ! ! D77 D(15,6,12,2) -156.1652 -DE/DX = 0.0 ! ! D78 D(15,6,12,9) 154.9427 -DE/DX = 0.0 ! ! D79 D(15,6,12,13) -82.2142 -DE/DX = 0.0 ! ! D80 D(16,6,12,1) 118.6339 -DE/DX = 0.0 ! ! D81 D(16,6,12,2) 144.928 -DE/DX = 0.0 ! ! D82 D(16,6,12,9) 96.036 -DE/DX = 0.0 ! ! D83 D(16,6,12,13) -141.1209 -DE/DX = 0.0 ! ! D84 D(14,6,16,4) -116.3123 -DE/DX = 0.0 ! ! D85 D(6,8,12,14) -51.7003 -DE/DX = 0.0 ! ! D86 D(3,9,12,6) 23.6 -DE/DX = 0.0 ! ! D87 D(3,9,12,8) 3.217 -DE/DX = 0.0 ! ! D88 D(3,9,12,13) -92.3461 -DE/DX = 0.0 ! ! D89 D(3,9,12,14) 67.3371 -DE/DX = 0.0 ! ! D90 D(10,9,12,6) -79.541 -DE/DX = 0.0 ! ! D91 D(10,9,12,8) -99.924 -DE/DX = 0.0 ! ! D92 D(10,9,12,13) 164.5129 -DE/DX = 0.0 ! ! D93 D(10,9,12,14) -35.8039 -DE/DX = 0.0 ! ! D94 D(11,9,12,6) 134.0482 -DE/DX = 0.0 ! ! D95 D(11,9,12,8) 113.6652 -DE/DX = 0.0 ! ! D96 D(11,9,12,13) 18.1021 -DE/DX = 0.0 ! ! D97 D(11,9,12,14) 177.7854 -DE/DX = 0.0 ! ! D98 D(1,12,14,7) -23.6287 -DE/DX = 0.0 ! ! D99 D(1,12,14,15) -134.0748 -DE/DX = 0.0 ! ! D100 D(1,12,14,16) 79.5113 -DE/DX = 0.0 ! ! D101 D(2,12,14,7) -3.2534 -DE/DX = 0.0 ! ! D102 D(2,12,14,15) -113.6995 -DE/DX = 0.0 ! ! D103 D(2,12,14,16) 99.8866 -DE/DX = 0.0 ! ! D104 D(9,12,14,7) -67.3622 -DE/DX = 0.0 ! ! D105 D(9,12,14,15) -177.8083 -DE/DX = 0.0 ! ! D106 D(9,12,14,16) 35.7778 -DE/DX = 0.0 ! ! D107 D(13,12,14,7) 92.3216 -DE/DX = 0.0 ! ! D108 D(13,12,14,15) -18.1245 -DE/DX = 0.0 ! ! D109 D(13,12,14,16) -164.5384 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP07|Freq|RHF|3-21G|C6H10|JWP108|10-Feb-2011|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Re quired||0,1|C,1.2372375876,-0.269772822,-0.3480737714|H,1.3043148001,- 1.3051942802,-0.069831988|H,2.1558381285,0.2752205739,-0.2182847073|C, 0.0293117902,0.3944697672,-0.1753495283|H,0.030763475,1.4697039098,-0. 2115589217|C,-1.1747515892,-0.2677401026,-0.3801397487|H,-2.0955914494 ,0.2786234631,-0.2744129163|H,-1.2507492873,-1.3030903445,-0.103853982 7|C,1.2633400016,-0.5701313777,-2.3463076641|H,1.3396419082,0.46512606 84,-2.62282328|H,2.1840330563,-1.1168360285,-2.451712112|C,0.059186282 ,-1.2321453204,-2.5510153643|H,0.0576049448,-2.307378752,-2.5148167602 |C,-1.1486545272,-0.5677114433,-2.3781648143|H,-2.0674331162,-1.112342 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05089,0.00001409,0.00001840,-0.00005623,0.00002089,-0.00001429,-0.0000 1843,-0.00000009,0.00003598,0.00000762,0.00002596,0.00001493,0.0000104 2,-0.00002269,-0.00001410,0.00003842,-0.00001354,-0.00001463,-0.000085 59,-0.00003764,-0.00000271,-0.00000073,0.00001759,-0.00001551,-0.00004 296,-0.00003889,0.00000056,0.00005151,-0.00001963,-0.00001590,0.000006 93,0.00001460|||@ I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 10 17:10:14 2011.