Entering Link 1 = C:\G09W\l1.exe PID= 3500. 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 11-Feb-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\jwp108\YR 3 Module 3\1 Cope\2\Chair_TS_2ndmethrunningd .chk --------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=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 0.10659 1.58961 -0.2892 H -0.28016 1.36594 -1.26585 H -0.28012 2.4567 0.20907 C 1.07065 0.78437 0.30264 H 1.4209 1.05735 1.28234 C 1.61229 -0.35007 -0.28705 H 2.35586 -0.93904 0.21283 H 1.30075 -0.67063 -1.26359 C -1.61795 0.34756 0.27936 H -1.31246 0.67391 1.25589 H -2.36199 0.93077 -0.22654 C -1.06821 -0.78688 -0.3028 H -1.41263 -1.06584 -1.28288 C -0.10308 -1.58488 0.29703 H 0.29005 -2.45231 -0.1956 H 0.27809 -1.35508 1.27444 The following ModRedundant input section has been read: B 1 9 D B 6 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 estimate D2E/DX2 ! ! R2 R(1,3) 1.0722 estimate D2E/DX2 ! ! R3 R(1,4) 1.3885 estimate D2E/DX2 ! ! R4 R(1,9) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,10) 2.289 estimate D2E/DX2 ! ! R6 R(1,11) 2.5558 estimate D2E/DX2 ! ! R7 R(1,12) 2.651 estimate D2E/DX2 ! ! R8 R(2,9) 2.2835 estimate D2E/DX2 ! ! R9 R(2,12) 2.4866 estimate D2E/DX2 ! ! R10 R(3,9) 2.4986 estimate D2E/DX2 ! ! R11 R(4,5) 1.0756 estimate D2E/DX2 ! ! R12 R(4,6) 1.3885 estimate D2E/DX2 ! ! R13 R(4,9) 2.724 estimate D2E/DX2 ! ! R14 R(4,10) 2.5691 estimate D2E/DX2 ! ! R15 R(4,12) 2.7221 estimate D2E/DX2 ! ! R16 R(4,14) 2.6441 estimate D2E/DX2 ! ! R17 R(4,16) 2.4799 estimate D2E/DX2 ! ! R18 R(6,7) 1.0722 estimate D2E/DX2 ! ! R19 R(6,8) 1.074 estimate D2E/DX2 ! ! R20 R(6,12) 2.7159 estimate D2E/DX2 ! ! R21 R(6,14) 2.1928 calc D2E/DXDY, step= 0.0026 ! ! R22 R(6,15) 2.4852 estimate D2E/DX2 ! ! R23 R(6,16) 2.2866 estimate D2E/DX2 ! ! R24 R(7,14) 2.5437 estimate D2E/DX2 ! ! R25 R(8,12) 2.559 estimate D2E/DX2 ! ! R26 R(8,14) 2.2896 estimate D2E/DX2 ! ! R27 R(9,10) 1.074 estimate D2E/DX2 ! ! R28 R(9,11) 1.0722 estimate D2E/DX2 ! ! R29 R(9,12) 1.3885 estimate D2E/DX2 ! ! R30 R(12,13) 1.0756 estimate D2E/DX2 ! ! R31 R(12,14) 1.3885 estimate D2E/DX2 ! ! R32 R(14,15) 1.0722 estimate D2E/DX2 ! ! R33 R(14,16) 1.074 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.4591 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.1212 estimate D2E/DX2 ! ! A3 A(2,1,10) 107.8947 estimate D2E/DX2 ! ! A4 A(2,1,11) 67.7146 estimate D2E/DX2 ! ! A5 A(3,1,4) 121.4197 estimate D2E/DX2 ! ! A6 A(3,1,10) 77.6571 estimate D2E/DX2 ! ! A7 A(3,1,11) 81.2982 estimate D2E/DX2 ! ! A8 A(3,1,12) 124.5751 estimate D2E/DX2 ! ! A9 A(4,1,11) 120.7081 estimate D2E/DX2 ! ! A10 A(10,1,11) 44.0715 estimate D2E/DX2 ! ! A11 A(10,1,12) 50.9589 estimate D2E/DX2 ! ! A12 A(11,1,12) 48.7768 estimate D2E/DX2 ! ! A13 A(1,4,5) 117.8473 estimate D2E/DX2 ! ! A14 A(1,4,6) 124.3054 estimate D2E/DX2 ! ! A15 A(1,4,14) 102.1535 estimate D2E/DX2 ! ! A16 A(1,4,16) 116.4514 estimate D2E/DX2 ! ! A17 A(5,4,6) 117.8473 estimate D2E/DX2 ! ! A18 A(5,4,9) 111.7082 estimate D2E/DX2 ! ! A19 A(5,4,10) 88.5682 estimate D2E/DX2 ! ! A20 A(5,4,12) 127.2222 estimate D2E/DX2 ! ! A21 A(5,4,14) 111.9554 estimate D2E/DX2 ! ! A22 A(5,4,16) 88.0566 estimate D2E/DX2 ! ! A23 A(6,4,9) 104.4995 estimate D2E/DX2 ! ! A24 A(6,4,10) 118.9659 estimate D2E/DX2 ! ! A25 A(9,4,14) 54.4183 estimate D2E/DX2 ! ! A26 A(9,4,16) 63.2277 estimate D2E/DX2 ! ! A27 A(10,4,12) 47.8445 estimate D2E/DX2 ! ! A28 A(10,4,14) 63.2868 estimate D2E/DX2 ! ! A29 A(10,4,16) 61.3822 estimate D2E/DX2 ! ! A30 A(12,4,16) 48.5528 estimate D2E/DX2 ! ! A31 A(4,6,7) 121.4197 estimate D2E/DX2 ! ! A32 A(4,6,8) 121.1212 estimate D2E/DX2 ! ! A33 A(4,6,15) 117.9008 estimate D2E/DX2 ! ! A34 A(7,6,8) 117.4591 estimate D2E/DX2 ! ! A35 A(7,6,12) 126.784 estimate D2E/DX2 ! ! A36 A(7,6,15) 83.5206 estimate D2E/DX2 ! ! A37 A(7,6,16) 81.0739 estimate D2E/DX2 ! ! A38 A(8,6,15) 68.0767 estimate D2E/DX2 ! ! A39 A(8,6,16) 108.6926 estimate D2E/DX2 ! ! A40 A(12,6,15) 48.6273 estimate D2E/DX2 ! ! A41 A(12,6,16) 50.0125 estimate D2E/DX2 ! ! A42 A(15,6,16) 44.978 estimate D2E/DX2 ! ! A43 A(2,9,3) 44.833 estimate D2E/DX2 ! ! A44 A(2,9,4) 49.911 estimate D2E/DX2 ! ! A45 A(2,9,10) 108.2471 estimate D2E/DX2 ! ! A46 A(2,9,11) 81.0649 estimate D2E/DX2 ! ! A47 A(3,9,4) 48.4253 estimate D2E/DX2 ! ! A48 A(3,9,10) 67.4668 estimate D2E/DX2 ! ! A49 A(3,9,11) 84.2109 estimate D2E/DX2 ! ! A50 A(3,9,12) 117.766 estimate D2E/DX2 ! ! A51 A(4,9,11) 126.9935 estimate D2E/DX2 ! ! A52 A(10,9,11) 117.4591 estimate D2E/DX2 ! ! A53 A(10,9,12) 121.1212 estimate D2E/DX2 ! ! A54 A(11,9,12) 121.4197 estimate D2E/DX2 ! ! A55 A(1,12,6) 54.4385 estimate D2E/DX2 ! ! A56 A(1,12,8) 63.3185 estimate D2E/DX2 ! ! A57 A(1,12,13) 112.2753 estimate D2E/DX2 ! ! A58 A(1,12,14) 101.827 estimate D2E/DX2 ! ! A59 A(2,12,4) 48.5011 estimate D2E/DX2 ! ! A60 A(2,12,6) 63.27 estimate D2E/DX2 ! ! A61 A(2,12,8) 61.4373 estimate D2E/DX2 ! ! A62 A(2,12,13) 88.4599 estimate D2E/DX2 ! ! A63 A(2,12,14) 116.3973 estimate D2E/DX2 ! ! A64 A(4,12,8) 47.9266 estimate D2E/DX2 ! ! A65 A(4,12,13) 127.1526 estimate D2E/DX2 ! ! A66 A(6,12,9) 104.8874 estimate D2E/DX2 ! ! A67 A(6,12,13) 111.2861 estimate D2E/DX2 ! ! A68 A(8,12,9) 119.1307 estimate D2E/DX2 ! ! A69 A(8,12,13) 88.0577 estimate D2E/DX2 ! ! A70 A(9,12,13) 117.8473 estimate D2E/DX2 ! ! A71 A(9,12,14) 124.3054 estimate D2E/DX2 ! ! A72 A(13,12,14) 117.8473 estimate D2E/DX2 ! ! A73 A(4,14,7) 48.9627 estimate D2E/DX2 ! ! A74 A(4,14,8) 51.057 estimate D2E/DX2 ! ! A75 A(4,14,15) 124.2725 estimate D2E/DX2 ! ! A76 A(7,14,8) 44.2214 estimate D2E/DX2 ! ! A77 A(7,14,12) 120.7756 estimate D2E/DX2 ! ! A78 A(7,14,15) 80.5472 estimate D2E/DX2 ! ! A79 A(7,14,16) 68.4516 estimate D2E/DX2 ! ! A80 A(8,14,15) 77.5881 estimate D2E/DX2 ! ! A81 A(8,14,16) 108.498 estimate D2E/DX2 ! ! A82 A(12,14,15) 121.4197 estimate D2E/DX2 ! ! A83 A(12,14,16) 121.1212 estimate D2E/DX2 ! ! A84 A(15,14,16) 117.4591 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(2,1,4,14) -56.8851 estimate D2E/DX2 ! ! D4 D(2,1,4,16) -77.2909 estimate D2E/DX2 ! ! D5 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D6 D(3,1,4,6) -180.0 estimate D2E/DX2 ! ! D7 D(3,1,4,14) 123.115 estimate D2E/DX2 ! ! D8 D(3,1,4,16) 102.7091 estimate D2E/DX2 ! ! D9 D(11,1,4,5) -99.0112 estimate D2E/DX2 ! ! D10 D(11,1,4,6) 80.9888 estimate D2E/DX2 ! ! D11 D(11,1,4,14) 24.1038 estimate D2E/DX2 ! ! D12 D(11,1,4,16) 3.6979 estimate D2E/DX2 ! ! D13 D(3,1,12,6) -145.6868 estimate D2E/DX2 ! ! D14 D(3,1,12,8) -170.8952 estimate D2E/DX2 ! ! D15 D(3,1,12,13) 113.3957 estimate D2E/DX2 ! ! D16 D(3,1,12,14) -119.6261 estimate D2E/DX2 ! ! D17 D(10,1,12,6) -118.9635 estimate D2E/DX2 ! ! D18 D(10,1,12,8) -144.1719 estimate D2E/DX2 ! ! D19 D(10,1,12,13) 140.1189 estimate D2E/DX2 ! ! D20 D(10,1,12,14) -92.9028 estimate D2E/DX2 ! ! D21 D(11,1,12,6) -177.6762 estimate D2E/DX2 ! ! D22 D(11,1,12,8) 157.1154 estimate D2E/DX2 ! ! D23 D(11,1,12,13) 81.4063 estimate D2E/DX2 ! ! D24 D(11,1,12,14) -151.6155 estimate D2E/DX2 ! ! D25 D(1,2,9,12) -112.648 estimate D2E/DX2 ! ! D26 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D27 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D28 D(1,4,6,15) -79.9898 estimate D2E/DX2 ! ! D29 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D30 D(5,4,6,8) -180.0 estimate D2E/DX2 ! ! D31 D(5,4,6,15) 100.0102 estimate D2E/DX2 ! ! D32 D(9,4,6,7) -124.6601 estimate D2E/DX2 ! ! D33 D(9,4,6,8) 55.3399 estimate D2E/DX2 ! ! D34 D(9,4,6,15) -24.6499 estimate D2E/DX2 ! ! D35 D(10,4,6,7) -105.0777 estimate D2E/DX2 ! ! D36 D(10,4,6,8) 74.9223 estimate D2E/DX2 ! ! D37 D(10,4,6,15) -5.0675 estimate D2E/DX2 ! ! D38 D(5,4,9,2) 140.7677 estimate D2E/DX2 ! ! D39 D(5,4,9,3) 80.2676 estimate D2E/DX2 ! ! D40 D(5,4,9,11) 113.4325 estimate D2E/DX2 ! ! D41 D(6,4,9,2) -90.7502 estimate D2E/DX2 ! ! D42 D(6,4,9,3) -151.2504 estimate D2E/DX2 ! ! D43 D(6,4,9,11) -118.0855 estimate D2E/DX2 ! ! D44 D(14,4,9,2) -117.1108 estimate D2E/DX2 ! ! D45 D(14,4,9,3) -177.611 estimate D2E/DX2 ! ! D46 D(14,4,9,11) -144.4461 estimate D2E/DX2 ! ! D47 D(16,4,9,2) -143.2217 estimate D2E/DX2 ! ! D48 D(16,4,9,3) 156.2781 estimate D2E/DX2 ! ! D49 D(16,4,9,11) -170.5569 estimate D2E/DX2 ! ! D50 D(9,4,10,1) -60.4628 estimate D2E/DX2 ! ! D51 D(5,4,12,2) 136.2272 estimate D2E/DX2 ! ! D52 D(5,4,12,8) -137.2914 estimate D2E/DX2 ! ! D53 D(5,4,12,13) -179.4476 estimate D2E/DX2 ! ! D54 D(10,4,12,2) 93.1189 estimate D2E/DX2 ! ! D55 D(10,4,12,8) 179.6003 estimate D2E/DX2 ! ! D56 D(10,4,12,13) 137.4442 estimate D2E/DX2 ! ! D57 D(16,4,12,2) 179.5372 estimate D2E/DX2 ! ! D58 D(16,4,12,8) -93.9814 estimate D2E/DX2 ! ! D59 D(16,4,12,13) -136.1376 estimate D2E/DX2 ! ! D60 D(1,4,14,7) 151.5011 estimate D2E/DX2 ! ! D61 D(1,4,14,8) 92.7092 estimate D2E/DX2 ! ! D62 D(1,4,14,15) 120.4428 estimate D2E/DX2 ! ! D63 D(5,4,14,7) -81.4853 estimate D2E/DX2 ! ! D64 D(5,4,14,8) -140.2771 estimate D2E/DX2 ! ! D65 D(5,4,14,15) -112.5436 estimate D2E/DX2 ! ! D66 D(9,4,14,7) 176.8639 estimate D2E/DX2 ! ! D67 D(9,4,14,8) 118.0721 estimate D2E/DX2 ! ! D68 D(9,4,14,15) 145.8056 estimate D2E/DX2 ! ! D69 D(10,4,14,7) -158.0101 estimate D2E/DX2 ! ! D70 D(10,4,14,8) 143.1981 estimate D2E/DX2 ! ! D71 D(10,4,14,15) 170.9316 estimate D2E/DX2 ! ! D72 D(7,6,12,1) 144.5816 estimate D2E/DX2 ! ! D73 D(7,6,12,2) 170.5903 estimate D2E/DX2 ! ! D74 D(7,6,12,9) 118.8969 estimate D2E/DX2 ! ! D75 D(7,6,12,13) -112.6186 estimate D2E/DX2 ! ! D76 D(15,6,12,1) 176.7727 estimate D2E/DX2 ! ! D77 D(15,6,12,2) -157.2187 estimate D2E/DX2 ! ! D78 D(15,6,12,9) 151.0879 estimate D2E/DX2 ! ! D79 D(15,6,12,13) -80.4275 estimate D2E/DX2 ! ! D80 D(16,6,12,1) 116.2165 estimate D2E/DX2 ! ! D81 D(16,6,12,2) 142.2252 estimate D2E/DX2 ! ! D82 D(16,6,12,9) 90.5317 estimate D2E/DX2 ! ! D83 D(16,6,12,13) -140.9837 estimate D2E/DX2 ! ! D84 D(14,6,16,4) -113.4415 estimate D2E/DX2 ! ! D85 D(6,8,12,14) -59.595 estimate D2E/DX2 ! ! D86 D(3,9,12,6) 23.5833 estimate D2E/DX2 ! ! D87 D(3,9,12,8) 3.671 estimate D2E/DX2 ! ! D88 D(3,9,12,13) -100.8382 estimate D2E/DX2 ! ! D89 D(3,9,12,14) 79.1618 estimate D2E/DX2 ! ! D90 D(10,9,12,6) -55.5785 estimate D2E/DX2 ! ! D91 D(10,9,12,8) -75.4908 estimate D2E/DX2 ! ! D92 D(10,9,12,13) 180.0 estimate D2E/DX2 ! ! D93 D(10,9,12,14) 0.0 estimate D2E/DX2 ! ! D94 D(11,9,12,6) 124.4215 estimate D2E/DX2 ! ! D95 D(11,9,12,8) 104.5092 estimate D2E/DX2 ! ! D96 D(11,9,12,13) 0.0 estimate D2E/DX2 ! ! D97 D(11,9,12,14) -180.0 estimate D2E/DX2 ! ! D98 D(1,12,14,7) -25.2365 estimate D2E/DX2 ! ! D99 D(1,12,14,15) -123.2729 estimate D2E/DX2 ! ! D100 D(1,12,14,16) 56.7272 estimate D2E/DX2 ! ! D101 D(2,12,14,7) -5.1596 estimate D2E/DX2 ! ! D102 D(2,12,14,15) -103.196 estimate D2E/DX2 ! ! D103 D(2,12,14,16) 76.804 estimate D2E/DX2 ! ! D104 D(9,12,14,7) -81.9636 estimate D2E/DX2 ! ! D105 D(9,12,14,15) 180.0 estimate D2E/DX2 ! ! D106 D(9,12,14,16) 0.0 estimate D2E/DX2 ! ! D107 D(13,12,14,7) 98.0364 estimate D2E/DX2 ! ! D108 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D109 D(13,12,14,16) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106594 1.589606 -0.289200 2 1 0 -0.280161 1.365945 -1.265846 3 1 0 -0.280123 2.456699 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 1.300754 -0.670632 -1.263586 9 6 0 -1.617952 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 --------------------------------------------------------------------- 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 2.455498 2.735712 3.421302 1.388549 2.116704 7 H 3.421302 3.801062 4.298778 2.151745 2.450220 8 H 2.735712 2.578167 3.801062 2.150126 3.079300 9 C 2.200000 2.283517 2.498639 2.723952 3.277868 10 H 2.288999 2.811351 2.310823 2.569062 2.760253 11 H 2.555762 2.367183 2.617709 3.476274 4.074685 12 C 2.651042 2.486590 3.376961 2.722146 3.479872 13 H 3.216652 2.682605 3.989582 3.479057 4.372323 14 C 3.234969 3.343850 4.046415 2.644062 3.205430 15 H 4.047160 4.006199 4.958550 3.366557 3.972515 16 H 3.338495 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 4.177433 3.454885 0.000000 10 H 3.461694 4.140787 3.870969 1.073983 0.000000 11 H 4.176019 5.093858 4.129850 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 2.192812 2.543738 2.289573 2.455498 2.735712 15 H 2.485177 2.593140 2.310086 3.421302 3.801062 16 H 2.286567 2.370071 2.820621 2.735712 2.578167 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 2.456699 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 1.300754 -0.670632 -1.263586 9 6 0 -1.617952 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): 4.4775198 3.9578347 2.4247485 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 230.3970993941 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 ********************************************************************** 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 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= -376.3746 YYYY= -335.2338 ZZZZ= -89.9405 XXXY= -24.0043 XXXZ= 16.2535 YYYX= -21.1056 YYYZ= 13.3108 ZZZX= 6.1225 ZZZY= 5.0533 XXYY= -120.7091 XXZZ= -76.1691 YYZZ= -71.6701 XXYZ= 2.7112 YYXZ= 4.5359 ZZXY= -2.5357 N-N= 2.303970993941D+02 E-N=-9.989475432645D+02 KE= 2.311641268819D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013175775 -0.030149330 0.011672981 2 1 0.017575648 0.015312331 -0.005375236 3 1 0.006260588 0.004592119 -0.003772081 4 6 0.036166363 0.032345843 -0.026334716 5 1 -0.000712994 -0.000694883 0.000974430 6 6 -0.038693866 -0.004515198 0.011644030 7 1 0.004349341 0.003538066 -0.002755625 8 1 0.018472518 0.012845261 -0.005561172 9 6 0.038299909 0.002697731 -0.011201365 10 1 -0.018338753 -0.012844044 0.005433609 11 1 -0.004012662 -0.003305595 0.002562876 12 6 -0.037851333 -0.030238889 0.026328225 13 1 0.000731041 0.000673367 -0.000978469 14 6 0.015093916 0.030028669 -0.012073370 15 1 -0.006649996 -0.004935964 0.004001427 16 1 -0.017513946 -0.015349485 0.005434456 ------------------------------------------------------------------- Cartesian Forces: Max 0.038693866 RMS 0.017249858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011137241 RMS 0.002941291 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006840 RMS(Int)= 0.00029711 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00029711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106361 1.589474 -0.289162 2 1 0 -0.280312 1.365929 -1.265886 3 1 0 -0.280299 2.456711 0.209128 4 6 0 1.070625 0.784320 0.302664 5 1 0 1.420893 1.057298 1.282360 6 6 0 1.612320 -0.350109 -0.287052 7 1 0 2.355902 -0.939069 0.212819 8 1 0 1.300788 -0.670669 -1.263598 9 6 0 -1.617741 0.347722 0.279323 10 1 0 -1.312403 0.674060 1.255926 11 1 0 -2.361953 0.930928 -0.226607 12 6 0 -1.068149 -0.786873 -0.302821 13 1 0 -1.412580 -1.065847 -1.282898 14 6 0 -0.103056 -1.584925 0.297035 15 1 0 0.290058 -2.452360 -0.195592 16 1 0 0.278114 -1.355119 1.274454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074001 0.000000 3 H 1.072333 1.834522 0.000000 4 C 1.388645 2.150267 2.151891 0.000000 5 H 2.116811 3.079434 2.450355 1.075644 0.000000 6 C 2.455585 2.735865 3.421467 1.388570 2.116718 7 H 3.421396 3.801212 4.298941 2.151762 2.450233 8 H 2.735769 2.578297 3.801219 2.150150 3.079318 9 C 2.199466 2.283228 2.498301 2.723687 3.277633 10 H 2.288705 2.811304 2.310599 2.568986 2.760159 11 H 2.555420 2.366972 2.617472 3.476235 4.074662 12 C 2.650790 2.486511 3.376927 2.722061 3.479813 13 H 3.216431 2.682510 3.989564 3.478999 4.372284 14 C 3.234856 3.343903 4.046476 2.644028 3.205406 15 H 4.047088 4.006268 4.958637 3.366547 3.972509 16 H 3.338417 3.764209 3.997098 2.479849 2.669413 6 7 8 9 10 6 C 0.000000 7 H 1.072223 0.000000 8 H 1.073989 1.834425 0.000000 9 C 3.352766 4.177331 3.454784 0.000000 10 H 3.461750 4.140860 3.871055 1.074003 0.000000 11 H 4.176069 5.093932 4.129907 1.072355 1.834513 12 C 2.715866 3.466003 2.558996 1.388614 2.150274 13 H 3.264048 4.056440 2.742062 2.116791 3.079439 14 C 2.192816 2.543756 2.289589 2.455547 2.735875 15 H 2.485197 2.593176 2.310115 3.421359 3.801222 16 H 2.286581 2.370099 2.820645 2.735731 2.578306 11 12 13 14 15 11 H 0.000000 12 C 2.151877 0.000000 13 H 2.450341 1.075644 0.000000 14 C 3.421452 1.388568 2.116716 0.000000 15 H 4.298925 2.151760 2.450230 1.072223 0.000000 16 H 3.801204 2.150146 3.079314 1.073987 1.834425 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 0.103955 1.589643 -0.289162 2 1 0 -0.282380 1.365516 -1.265886 3 1 0 -0.284013 2.456295 0.209128 4 6 0 1.069433 0.785945 0.302663 5 1 0 1.419289 1.059450 1.282360 6 6 0 1.612838 -0.347666 -0.287053 7 1 0 2.357308 -0.935504 0.212819 8 1 0 1.301790 -0.668696 -1.263599 9 6 0 -1.618271 0.345292 0.279322 10 1 0 -1.313427 0.672090 1.255926 11 1 0 -2.363362 0.927375 -0.226607 12 6 0 -1.066969 -0.788473 -0.302822 13 1 0 -1.410979 -1.067967 -1.282899 14 6 0 -0.100673 -1.585069 0.297034 15 1 0 0.293748 -2.451909 -0.195592 16 1 0 0.280150 -1.354688 1.274453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4773030 3.9583419 2.4248874 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 230.3982296097 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) = -231.576440013 A.U. after 10 cycles Convg = 0.4362D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013207892 -0.030110676 0.011711040 2 1 0.017594828 0.015319464 -0.005365031 3 1 0.006292666 0.004528546 -0.003812445 4 6 0.036181571 0.032297546 -0.026380242 5 1 -0.000716858 -0.000690172 0.000971570 6 6 -0.038683979 -0.004419386 0.011655112 7 1 0.004348650 0.003535720 -0.002751538 8 1 0.018469076 0.012842894 -0.005551436 9 6 0.038246619 0.002770407 -0.011238596 10 1 -0.018347499 -0.012866013 0.005423006 11 1 -0.003945538 -0.003358443 0.002608571 12 6 -0.037800789 -0.030288717 0.026368996 13 1 0.000727329 0.000678854 -0.000975635 14 6 0.014998610 0.030042196 -0.012086718 15 1 -0.006646026 -0.004934889 0.003997212 16 1 -0.017510768 -0.015347329 0.005426134 ------------------------------------------------------------------- Cartesian Forces: Max 0.038683979 RMS 0.017247567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011138596 RMS 0.002944646 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006830 RMS(Int)= 0.00029715 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00029715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106565 1.589647 -0.289204 2 1 0 -0.280188 1.365989 -1.265855 3 1 0 -0.280135 2.456748 0.209054 4 6 0 1.070589 0.784369 0.302662 5 1 0 1.420851 1.057358 1.282358 6 6 0 1.612079 -0.350234 -0.287010 7 1 0 2.355818 -0.939204 0.212898 8 1 0 1.300699 -0.670786 -1.263624 9 6 0 -1.617982 0.347596 0.279362 10 1 0 -1.312492 0.673943 1.255900 11 1 0 -2.362036 0.930792 -0.226529 12 6 0 -1.068186 -0.786825 -0.302824 13 1 0 -1.412623 -1.065787 -1.282902 14 6 0 -0.102852 -1.584753 0.296990 15 1 0 0.290221 -2.452322 -0.195668 16 1 0 0.278238 -1.355059 1.274484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073987 0.000000 3 H 1.072223 1.834424 0.000000 4 C 1.388568 2.150146 2.151760 0.000000 5 H 2.116716 3.079314 2.450230 1.075644 0.000000 6 C 2.455548 2.735733 3.421360 1.388614 2.116790 7 H 3.421452 3.801204 4.298924 2.151877 2.450340 8 H 2.735874 2.578305 3.801221 2.150274 3.079439 9 C 2.200005 2.283531 2.498659 2.723918 3.277845 10 H 2.289014 2.811375 2.310853 2.569033 2.760230 11 H 2.555780 2.367211 2.617744 3.476263 4.074677 12 C 2.651008 2.486559 3.376952 2.722061 3.479815 13 H 3.216629 2.682580 3.989576 3.478999 4.372285 14 C 3.234856 3.343772 4.046343 2.643811 3.205210 15 H 4.047220 4.006265 4.958635 3.366522 3.972497 16 H 3.338546 3.764208 3.997098 2.479800 2.669341 6 7 8 9 10 6 C 0.000000 7 H 1.072353 0.000000 8 H 1.074005 1.834514 0.000000 9 C 3.352766 4.177482 3.454939 0.000000 10 H 3.461593 4.140844 3.871054 1.073989 0.000000 11 H 4.175917 5.093931 4.129921 1.072222 1.834424 12 C 2.715636 3.465976 2.558948 1.388570 2.150151 13 H 3.263838 4.056426 2.741991 2.116718 3.079319 14 C 2.192278 2.543396 2.289280 2.455586 2.735771 15 H 2.484839 2.592903 2.309863 3.421466 3.801219 16 H 2.286278 2.369860 2.820576 2.735865 2.578297 11 12 13 14 15 11 H 0.000000 12 C 2.151762 0.000000 13 H 2.450233 1.075644 0.000000 14 C 3.421397 1.388645 2.116809 0.000000 15 H 4.298939 2.151890 2.450353 1.072330 0.000000 16 H 3.801211 2.150267 3.079434 1.074004 1.834523 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 0.104193 1.589795 -0.289203 2 1 0 -0.282225 1.365557 -1.265855 3 1 0 -0.283805 2.456315 0.209054 4 6 0 1.069421 0.785960 0.302663 5 1 0 1.419274 1.059474 1.282359 6 6 0 1.612610 -0.347830 -0.287009 7 1 0 2.357230 -0.935686 0.212899 8 1 0 1.301709 -0.668848 -1.263623 9 6 0 -1.618493 0.345163 0.279363 10 1 0 -1.313491 0.671967 1.255901 11 1 0 -2.363419 0.927244 -0.226529 12 6 0 -1.066998 -0.788433 -0.302823 13 1 0 -1.411018 -1.067912 -1.282901 14 6 0 -0.100471 -1.584916 0.296990 15 1 0 0.293900 -2.451895 -0.195667 16 1 0 0.280275 -1.354651 1.274485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4773052 3.9583394 2.4248861 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 230.3982466815 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) = -231.576441331 A.U. after 8 cycles Convg = 0.8411D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013080380 -0.030163505 0.011686305 2 1 0.017572439 0.015310019 -0.005366849 3 1 0.006256672 0.004591324 -0.003767783 4 6 0.036115743 0.032396716 -0.026374630 5 1 -0.000709404 -0.000700261 0.000971612 6 6 -0.038643135 -0.004588823 0.011678960 7 1 0.004283658 0.003590903 -0.002800250 8 1 0.018481940 0.012867253 -0.005549252 9 6 0.038290679 0.002601666 -0.011212399 10 1 -0.018335138 -0.012841681 0.005423827 11 1 -0.004012219 -0.003303219 0.002558709 12 6 -0.037867768 -0.030190111 0.026372822 13 1 0.000734797 0.000668832 -0.000975654 14 6 0.015127855 0.029992423 -0.012108481 15 1 -0.006682335 -0.004874217 0.004040669 16 1 -0.017533401 -0.015357319 0.005422393 ------------------------------------------------------------------- Cartesian Forces: Max 0.038643135 RMS 0.017248891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011183382 RMS 0.002944828 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01944 0.01970 0.02402 0.02711 0.03296 Eigenvalues --- 0.03482 0.03688 0.03754 0.03780 0.04182 Eigenvalues --- 0.04213 0.04642 0.04705 0.04842 0.04850 Eigenvalues --- 0.05149 0.05359 0.05898 0.06025 0.06084 Eigenvalues --- 0.06156 0.06375 0.06702 0.08402 0.08844 Eigenvalues --- 0.09331 0.09949 0.10330 0.25837 0.26311 Eigenvalues --- 0.27118 0.27678 0.28013 0.28986 0.29823 Eigenvalues --- 0.29909 0.31970 0.32339 0.33173 0.33320 Eigenvalues --- 0.36526 0.36526 Eigenvectors required to have negative eigenvalues: D43 D74 D16 D62 D49 1 -0.18467 -0.18260 0.17694 0.17466 -0.17244 D73 D14 D71 D40 D46 1 -0.17041 0.16685 0.16454 -0.14682 -0.14570 RFO step: Lambda0=1.944203162D-02 Lambda=-1.87779867D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.001 Iteration 1 RMS(Cart)= 0.03785980 RMS(Int)= 0.00222858 Iteration 2 RMS(Cart)= 0.00161102 RMS(Int)= 0.00082490 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00082490 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02953 -0.00431 0.00000 0.00992 0.01102 2.04055 R2 2.02621 -0.00112 0.00000 -0.00167 -0.00128 2.02493 R3 2.62398 -0.01090 0.00000 0.00369 0.00437 2.62834 R4 4.15740 -0.00060 0.00000 -0.00010 0.00028 4.15768 R5 4.32558 0.00353 0.00000 0.00263 0.00407 4.32965 R6 4.82969 0.00113 0.00000 0.00760 0.00717 4.83686 R7 5.00974 -0.00105 0.00000 -0.02770 -0.02860 4.98114 R8 4.31522 0.00316 0.00000 -0.00199 -0.00069 4.31453 R9 4.69897 0.00560 0.00000 -0.06524 -0.06535 4.63363 R10 4.72174 0.00277 0.00000 -0.00561 -0.00599 4.71576 R11 2.03267 0.00048 0.00000 0.00000 0.00000 2.03267 R12 2.62398 -0.01026 0.00000 0.00250 0.00322 2.62719 R13 5.14752 -0.00430 0.00000 0.02786 0.02700 5.17452 R14 4.85482 0.00312 0.00000 0.06650 0.06650 4.92133 R15 5.14411 0.00497 0.00000 0.00011 -0.00352 5.14059 R16 4.99655 -0.00078 0.00000 0.02601 0.02516 5.02171 R17 4.68629 0.00582 0.00000 0.06271 0.06265 4.74895 R18 2.02621 -0.00019 0.00000 -0.00174 -0.00131 2.02490 R19 2.02953 -0.00412 0.00000 0.00961 0.01086 2.04040 R20 5.13231 -0.00400 0.00000 -0.02609 -0.02704 5.10527 R21 4.14381 -0.00086 0.00000 0.00011 0.00046 4.14427 R22 4.69630 0.00277 0.00000 0.00509 0.00473 4.70103 R23 4.32099 0.00291 0.00000 0.00203 0.00334 4.32433 R24 4.80697 0.00108 0.00000 -0.00661 -0.00695 4.80002 R25 4.83586 0.00340 0.00000 -0.06351 -0.06362 4.77224 R26 4.32667 0.00331 0.00000 -0.00225 -0.00090 4.32576 R27 2.02953 -0.00415 0.00000 -0.00961 -0.00858 2.02095 R28 2.02621 -0.00028 0.00000 0.00173 0.00218 2.02839 R29 2.62398 -0.01114 0.00000 -0.00253 -0.00193 2.62205 R30 2.03267 0.00048 0.00000 0.00000 0.00000 2.03267 R31 2.62398 -0.01006 0.00000 -0.00377 -0.00320 2.62078 R32 2.02621 -0.00106 0.00000 0.00170 0.00208 2.02829 R33 2.02953 -0.00425 0.00000 -0.00995 -0.00901 2.02052 A1 2.05005 -0.00170 0.00000 -0.03000 -0.02991 2.02014 A2 2.11396 0.00342 0.00000 -0.03158 -0.03221 2.08176 A3 1.88312 0.00108 0.00000 -0.00517 -0.00471 1.87841 A4 1.18184 0.00168 0.00000 -0.01393 -0.01363 1.16821 A5 2.11917 -0.00172 0.00000 0.06159 0.06197 2.18114 A6 1.35537 0.00168 0.00000 0.01015 0.00967 1.36504 A7 1.41892 0.00217 0.00000 -0.00146 -0.00193 1.41699 A8 2.17425 -0.00034 0.00000 0.00276 0.00122 2.17547 A9 2.10675 0.00109 0.00000 0.00985 0.00820 2.11495 A10 0.76919 -0.00183 0.00000 0.00504 0.00523 0.77443 A11 0.88940 -0.00219 0.00000 0.00990 0.00992 0.89932 A12 0.85132 -0.00279 0.00000 -0.01380 -0.01383 0.83749 A13 2.05682 0.00138 0.00000 0.03825 0.03779 2.09461 A14 2.16954 -0.00301 0.00000 -0.07449 -0.07362 2.09592 A15 1.78291 -0.00353 0.00000 -0.01278 -0.01304 1.76987 A16 2.03246 -0.00391 0.00000 0.02221 0.01984 2.05230 A17 2.05682 0.00163 0.00000 0.03625 0.03583 2.09265 A18 1.94968 0.00023 0.00000 -0.00420 -0.00397 1.94570 A19 1.54581 0.00084 0.00000 0.00222 0.00329 1.54910 A20 2.22045 -0.00113 0.00000 -0.02468 -0.02455 2.19590 A21 1.95399 0.00010 0.00000 -0.00569 -0.00552 1.94847 A22 1.53688 0.00103 0.00000 0.00044 0.00134 1.53822 A23 1.82386 -0.00453 0.00000 -0.01271 -0.01308 1.81078 A24 2.07635 -0.00471 0.00000 0.02173 0.01911 2.09546 A25 0.94978 -0.00444 0.00000 0.01354 0.01338 0.96316 A26 1.10353 -0.00464 0.00000 0.03675 0.03610 1.13963 A27 0.83504 -0.00264 0.00000 0.00070 0.00094 0.83599 A28 1.10456 -0.00445 0.00000 0.03672 0.03602 1.14058 A29 1.07132 -0.00443 0.00000 0.07270 0.07167 1.14299 A30 0.84741 -0.00300 0.00000 0.00071 0.00101 0.84842 A31 2.11917 -0.00186 0.00000 0.06194 0.06241 2.18159 A32 2.11396 0.00414 0.00000 -0.03170 -0.03228 2.08168 A33 2.05776 0.00207 0.00000 0.00982 0.00829 2.06605 A34 2.05005 -0.00228 0.00000 -0.03025 -0.03024 2.01981 A35 2.21280 -0.00072 0.00000 0.00124 -0.00029 2.21251 A36 1.45771 0.00135 0.00000 -0.00383 -0.00430 1.45341 A37 1.41501 0.00087 0.00000 0.01064 0.01020 1.42521 A38 1.18816 0.00195 0.00000 -0.01333 -0.01304 1.17513 A39 1.89704 0.00135 0.00000 -0.00535 -0.00490 1.89215 A40 0.84871 -0.00239 0.00000 -0.01303 -0.01303 0.83568 A41 0.87288 -0.00178 0.00000 0.00900 0.00904 0.88193 A42 0.78501 -0.00203 0.00000 0.00505 0.00521 0.79022 A43 0.78248 -0.00209 0.00000 -0.00514 -0.00496 0.77752 A44 0.87111 -0.00189 0.00000 -0.00946 -0.00938 0.86174 A45 1.88927 0.00125 0.00000 0.00547 0.00604 1.89531 A46 1.41485 0.00077 0.00000 -0.01018 -0.01076 1.40409 A47 0.84518 -0.00257 0.00000 0.01312 0.01311 0.85829 A48 1.17752 0.00190 0.00000 0.01351 0.01391 1.19143 A49 1.46976 0.00132 0.00000 0.00428 0.00376 1.47352 A50 2.05541 0.00206 0.00000 -0.01004 -0.01157 2.04384 A51 2.21645 -0.00094 0.00000 -0.00159 -0.00328 2.21318 A52 2.05005 -0.00234 0.00000 0.03067 0.03083 2.08088 A53 2.11396 0.00433 0.00000 0.03251 0.03179 2.14576 A54 2.11917 -0.00199 0.00000 -0.06318 -0.06275 2.05642 A55 0.95013 -0.00444 0.00000 -0.01359 -0.01367 0.93646 A56 1.10512 -0.00446 0.00000 -0.03662 -0.03714 1.06798 A57 1.95957 0.00011 0.00000 0.00574 0.00590 1.96547 A58 1.77722 -0.00367 0.00000 0.01256 0.01233 1.78955 A59 0.84650 -0.00311 0.00000 -0.00071 -0.00036 0.84615 A60 1.10427 -0.00466 0.00000 -0.03699 -0.03753 1.06674 A61 1.07228 -0.00445 0.00000 -0.07279 -0.07359 0.99869 A62 1.54392 0.00103 0.00000 -0.00095 -0.00007 1.54385 A63 2.03152 -0.00408 0.00000 -0.02195 -0.02419 2.00732 A64 0.83648 -0.00254 0.00000 -0.00080 -0.00042 0.83605 A65 2.21923 -0.00112 0.00000 0.02467 0.02481 2.24404 A66 1.83063 -0.00439 0.00000 0.01281 0.01250 1.84313 A67 1.94231 0.00023 0.00000 0.00417 0.00439 1.94670 A68 2.07922 -0.00454 0.00000 -0.02215 -0.02449 2.05474 A69 1.53690 0.00085 0.00000 -0.00174 -0.00072 1.53618 A70 2.05682 0.00166 0.00000 -0.03632 -0.03678 2.02005 A71 2.16954 -0.00300 0.00000 0.07445 0.07534 2.24488 A72 2.05682 0.00134 0.00000 -0.03813 -0.03856 2.01826 A73 0.85456 -0.00260 0.00000 0.01361 0.01362 0.86817 A74 0.89111 -0.00208 0.00000 -0.00948 -0.00935 0.88176 A75 2.16896 -0.00008 0.00000 -0.00224 -0.00367 2.16529 A76 0.77181 -0.00178 0.00000 -0.00509 -0.00490 0.76691 A77 2.10793 0.00112 0.00000 -0.00962 -0.01119 2.09674 A78 1.40581 0.00222 0.00000 0.00118 0.00073 1.40654 A79 1.19471 0.00172 0.00000 0.01403 0.01443 1.20913 A80 1.35417 0.00179 0.00000 -0.01031 -0.01084 1.34333 A81 1.89365 0.00116 0.00000 0.00523 0.00579 1.89944 A82 2.11917 -0.00159 0.00000 -0.06033 -0.05996 2.05921 A83 2.11396 0.00322 0.00000 0.03094 0.03025 2.14422 A84 2.05005 -0.00164 0.00000 0.02939 0.02957 2.07962 D1 3.14159 -0.00361 0.00000 0.03219 0.03284 -3.10876 D2 0.00000 -0.00748 0.00000 0.03320 0.03295 0.03295 D3 -0.99283 -0.00538 0.00000 0.03806 0.03840 -0.95443 D4 -1.34898 -0.00396 0.00000 0.07135 0.07341 -1.27557 D5 0.00000 0.00336 0.00000 0.05160 0.05215 0.05215 D6 -3.14159 -0.00052 0.00000 0.05261 0.05226 -3.08933 D7 2.14876 0.00159 0.00000 0.05747 0.05772 2.20648 D8 1.79261 0.00300 0.00000 0.09076 0.09273 1.88534 D9 -1.72807 0.00082 0.00000 0.00358 0.00326 -1.72482 D10 1.41352 -0.00305 0.00000 0.00459 0.00337 1.41689 D11 0.42069 -0.00094 0.00000 0.00945 0.00882 0.42951 D12 0.06454 0.00047 0.00000 0.04274 0.04383 0.10837 D13 -2.54271 -0.00069 0.00000 -0.12511 -0.12476 -2.66748 D14 -2.98268 -0.00112 0.00000 -0.14876 -0.14849 -3.13118 D15 1.97913 0.00034 0.00000 -0.12285 -0.12259 1.85654 D16 -2.08787 -0.00042 0.00000 -0.15776 -0.15811 -2.24598 D17 -2.07630 -0.00082 0.00000 -0.06829 -0.06819 -2.14449 D18 -2.51627 -0.00125 0.00000 -0.09193 -0.09192 -2.60819 D19 2.44554 0.00021 0.00000 -0.06603 -0.06601 2.37953 D20 -1.62146 -0.00056 0.00000 -0.10094 -0.10154 -1.72299 D21 -3.10103 -0.00060 0.00000 -0.07578 -0.07556 3.10659 D22 2.74218 -0.00103 0.00000 -0.09943 -0.09929 2.64289 D23 1.42081 0.00043 0.00000 -0.07353 -0.07339 1.34742 D24 -2.64619 -0.00033 0.00000 -0.10843 -0.10891 -2.75510 D25 -1.96608 -0.00056 0.00000 -0.02508 -0.02444 -1.99052 D26 3.14159 0.00020 0.00000 -0.04533 -0.04488 3.09671 D27 0.00000 0.00758 0.00000 -0.02860 -0.02826 -0.02826 D28 -1.39609 0.00229 0.00000 -0.00343 -0.00222 -1.39830 D29 0.00000 -0.00367 0.00000 -0.04432 -0.04477 -0.04477 D30 -3.14159 0.00371 0.00000 -0.02759 -0.02816 3.11344 D31 1.74551 -0.00158 0.00000 -0.00242 -0.00211 1.74340 D32 -2.17573 -0.00136 0.00000 -0.05297 -0.05315 -2.22888 D33 0.96586 0.00601 0.00000 -0.03624 -0.03653 0.92933 D34 -0.43022 0.00072 0.00000 -0.01107 -0.01048 -0.44071 D35 -1.83395 -0.00269 0.00000 -0.08835 -0.09039 -1.92434 D36 1.30764 0.00469 0.00000 -0.07163 -0.07377 1.23387 D37 -0.08844 -0.00060 0.00000 -0.04646 -0.04772 -0.13617 D38 2.45686 -0.00003 0.00000 0.06935 0.06931 2.52617 D39 1.40093 0.00070 0.00000 0.07758 0.07769 1.47863 D40 1.97977 0.00030 0.00000 0.13090 0.13108 2.11085 D41 -1.58389 -0.00106 0.00000 0.10306 0.10236 -1.48153 D42 -2.63982 -0.00033 0.00000 0.11130 0.11074 -2.52908 D43 -2.06098 -0.00073 0.00000 0.16462 0.16413 -1.89685 D44 -2.04397 -0.00117 0.00000 0.06834 0.06833 -1.97564 D45 -3.09990 -0.00044 0.00000 0.07658 0.07671 -3.02318 D46 -2.52106 -0.00084 0.00000 0.12990 0.13010 -2.39096 D47 -2.49969 -0.00138 0.00000 0.09218 0.09211 -2.40758 D48 2.72757 -0.00064 0.00000 0.10042 0.10049 2.82806 D49 -2.97678 -0.00104 0.00000 0.15374 0.15388 -2.82290 D50 -1.05527 0.00018 0.00000 -0.02166 -0.02192 -1.07720 D51 2.37761 0.00138 0.00000 0.05936 0.05941 2.43703 D52 -2.39619 -0.00090 0.00000 -0.05458 -0.05471 -2.45089 D53 -3.13195 -0.00007 0.00000 0.00530 0.00532 -3.12663 D54 1.62523 0.00238 0.00000 -0.00033 -0.00007 1.62516 D55 3.13462 0.00011 0.00000 -0.11426 -0.11419 3.02043 D56 2.39885 0.00093 0.00000 -0.05438 -0.05417 2.34468 D57 3.13351 0.00012 0.00000 0.11355 0.11349 -3.03618 D58 -1.64029 -0.00216 0.00000 -0.00039 -0.00062 -1.64091 D59 -2.37605 -0.00133 0.00000 0.05949 0.05940 -2.31665 D60 2.64419 0.00014 0.00000 -0.10813 -0.10761 2.53658 D61 1.61808 0.00044 0.00000 -0.10038 -0.09969 1.51839 D62 2.10212 0.00029 0.00000 -0.15571 -0.15520 1.94692 D63 -1.42219 -0.00047 0.00000 -0.07321 -0.07337 -1.49555 D64 -2.44830 -0.00017 0.00000 -0.06546 -0.06545 -2.51375 D65 -1.96426 -0.00032 0.00000 -0.12079 -0.12096 -2.08521 D66 3.08686 0.00048 0.00000 -0.07519 -0.07542 3.01144 D67 2.06075 0.00077 0.00000 -0.06744 -0.06750 1.99324 D68 2.54479 0.00062 0.00000 -0.12277 -0.12301 2.42178 D69 -2.75780 0.00093 0.00000 -0.09911 -0.09930 -2.85709 D70 2.49928 0.00123 0.00000 -0.09137 -0.09138 2.40790 D71 2.98332 0.00108 0.00000 -0.14670 -0.14689 2.83643 D72 2.52343 0.00078 0.00000 0.12778 0.12742 2.65085 D73 2.97736 0.00101 0.00000 0.15193 0.15167 3.12904 D74 2.07514 0.00060 0.00000 0.16281 0.16318 2.23833 D75 -1.96557 -0.00028 0.00000 0.12904 0.12874 -1.83683 D76 3.08527 0.00033 0.00000 0.07585 0.07567 -3.12225 D77 -2.74398 0.00055 0.00000 0.10001 0.09992 -2.64406 D78 2.63698 0.00015 0.00000 0.11089 0.11143 2.74841 D79 -1.40373 -0.00073 0.00000 0.07712 0.07698 -1.32674 D80 2.02836 0.00112 0.00000 0.06749 0.06744 2.09580 D81 2.48230 0.00135 0.00000 0.09165 0.09169 2.57398 D82 1.58008 0.00095 0.00000 0.10253 0.10320 1.68327 D83 -2.46063 0.00006 0.00000 0.06876 0.06875 -2.39188 D84 -1.97993 -0.00059 0.00000 0.02459 0.02516 -1.95477 D85 -1.04013 0.00023 0.00000 0.02129 0.02096 -1.01917 D86 0.41161 -0.00066 0.00000 -0.01077 -0.01136 0.40025 D87 0.06407 0.00071 0.00000 -0.04545 -0.04395 0.02012 D88 -1.75996 0.00152 0.00000 -0.00197 -0.00231 -1.76227 D89 1.38163 -0.00234 0.00000 -0.00297 -0.00427 1.37737 D90 -0.97003 -0.00590 0.00000 -0.03604 -0.03569 -1.00572 D91 -1.31756 -0.00454 0.00000 -0.07072 -0.06829 -1.38585 D92 3.14159 -0.00372 0.00000 -0.02724 -0.02664 3.11495 D93 0.00000 -0.00758 0.00000 -0.02824 -0.02860 -0.02860 D94 2.17156 0.00129 0.00000 -0.05354 -0.05324 2.11833 D95 1.82403 0.00266 0.00000 -0.08822 -0.08583 1.73820 D96 0.00000 0.00347 0.00000 -0.04474 -0.04419 -0.04419 D97 -3.14159 -0.00039 0.00000 -0.04574 -0.04615 3.09544 D98 -0.44046 0.00102 0.00000 0.00972 0.01031 -0.43015 D99 -2.15152 -0.00169 0.00000 0.05637 0.05609 -2.09542 D100 0.99008 0.00547 0.00000 0.03857 0.03819 1.02826 D101 -0.09005 -0.00035 0.00000 0.04380 0.04252 -0.04753 D102 -1.80111 -0.00306 0.00000 0.09046 0.08830 -1.71281 D103 1.34048 0.00410 0.00000 0.07265 0.07040 1.41088 D104 -1.43054 0.00300 0.00000 0.00495 0.00628 -1.42426 D105 3.14159 0.00029 0.00000 0.05160 0.05206 -3.08954 D106 0.00000 0.00745 0.00000 0.03380 0.03415 0.03415 D107 1.71106 -0.00086 0.00000 0.00395 0.00432 1.71538 D108 0.00000 -0.00357 0.00000 0.05060 0.05010 0.05010 D109 -3.14159 0.00359 0.00000 0.03280 0.03220 -3.10940 Item Value Threshold Converged? Maximum Force 0.011137 0.000450 NO RMS Force 0.002941 0.000300 NO Maximum Displacement 0.162494 0.001800 NO RMS Displacement 0.037848 0.001200 NO Predicted change in Energy= 7.729948D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124411 1.574621 -0.275487 2 1 0 -0.222800 1.288664 -1.257153 3 1 0 -0.297993 2.474884 0.123660 4 6 0 1.077825 0.789529 0.364140 5 1 0 1.409793 1.046382 1.354511 6 6 0 1.603254 -0.327759 -0.274915 7 1 0 2.366841 -0.963137 0.126845 8 1 0 1.243715 -0.591265 -1.258336 9 6 0 -1.626988 0.369358 0.290720 10 1 0 -1.368932 0.752406 1.255287 11 1 0 -2.343831 0.897844 -0.308428 12 6 0 -1.060010 -0.779944 -0.241136 13 1 0 -1.422836 -1.074582 -1.209928 14 6 0 -0.085565 -1.599017 0.309276 15 1 0 0.267071 -2.426127 -0.276864 16 1 0 0.334611 -1.430386 1.277902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079813 0.000000 3 H 1.071549 1.821927 0.000000 4 C 1.390859 2.137604 2.188864 0.000000 5 H 2.141994 3.089475 2.544042 1.075645 0.000000 6 C 2.409569 2.629085 3.410046 1.390252 2.140261 7 H 3.410363 3.700310 4.349867 2.188541 2.541903 8 H 2.628668 2.384282 3.699736 2.136946 3.088113 9 C 2.200147 2.283151 2.495472 2.738238 3.288168 10 H 2.291152 2.813103 2.322589 2.604254 2.795993 11 H 2.559557 2.356182 2.619010 3.488812 4.108178 12 C 2.635908 2.452009 3.362686 2.720284 3.461428 13 H 3.207090 2.650896 3.955053 3.493695 4.370197 14 C 3.233885 3.288044 4.083656 2.657374 3.213526 15 H 4.003291 3.873063 4.949710 3.377670 4.003189 16 H 3.389287 3.759048 4.121116 2.513036 2.701160 6 7 8 9 10 6 C 0.000000 7 H 1.071532 0.000000 8 H 1.079732 1.821654 0.000000 9 C 3.352668 4.213438 3.400486 0.000000 10 H 3.513142 4.262917 3.866481 1.069443 0.000000 11 H 4.133124 5.083615 3.998782 1.073378 1.848455 12 C 2.701590 3.451416 2.525360 1.387527 2.163981 13 H 3.254108 4.020078 2.710430 2.092507 3.068889 14 C 2.193054 2.540062 2.289094 2.500165 2.840978 15 H 2.487678 2.590821 2.298660 3.424084 3.889353 16 H 2.288336 2.381850 2.821895 2.839274 2.768962 11 12 13 14 15 11 H 0.000000 12 C 2.113693 0.000000 13 H 2.356141 1.075645 0.000000 14 C 3.422811 1.386858 2.090766 0.000000 15 H 4.226889 2.114790 2.356495 1.073324 0.000000 16 H 3.887306 2.162295 3.066678 1.069215 1.847528 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 -0.123507 -1.571472 -0.294250 2 1 0 0.224185 -1.286099 -1.275916 3 1 0 0.297383 -2.472444 0.104897 4 6 0 -1.075598 -0.784777 0.345377 5 1 0 -1.407998 -1.041071 1.335749 6 6 0 -1.599148 0.333393 -0.293677 7 1 0 -2.361664 0.970055 0.108082 8 1 0 -1.239166 0.596294 -1.277098 9 6 0 1.629917 -0.369156 0.271958 10 1 0 1.371217 -0.751770 1.236524 11 1 0 2.345871 -0.898847 -0.327191 12 6 0 1.064873 0.781098 -0.259899 13 1 0 1.428194 1.075125 -1.228691 14 6 0 0.091807 1.601808 0.290513 15 1 0 -0.259437 2.429511 -0.295627 16 1 0 -0.328652 1.433884 1.259139 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4790903 3.9581693 2.4263582 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 230.4308513587 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) = -231.573193766 A.U. after 15 cycles Convg = 0.1782D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016538203 -0.028655334 0.007567219 2 1 0.019506397 0.016671831 -0.002539092 3 1 0.008035921 0.003096505 0.001083842 4 6 0.034082511 0.030813393 -0.031722719 5 1 -0.000390882 -0.000256600 -0.000846372 6 6 -0.038206810 -0.008316081 0.007551572 7 1 0.003595465 0.005733979 0.002144980 8 1 0.020143880 0.014220856 -0.002577475 9 6 0.039417594 -0.000801904 -0.014807545 10 1 -0.017332018 -0.011123882 0.007552635 11 1 -0.005392181 -0.000328015 0.007394291 12 6 -0.040338665 -0.032242646 0.021361526 13 1 0.001031549 0.001117149 -0.002810394 14 6 0.012181942 0.031887829 -0.015558346 15 1 -0.004430860 -0.007105898 0.008655487 16 1 -0.015365640 -0.014711183 0.007550392 ------------------------------------------------------------------- Cartesian Forces: Max 0.040338665 RMS 0.017556679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011695825 RMS 0.002984890 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 --- 0.00786 0.01973 0.02402 0.02696 0.03298 Eigenvalues --- 0.03470 0.03656 0.03751 0.03811 0.04171 Eigenvalues --- 0.04191 0.04509 0.04789 0.04843 0.04889 Eigenvalues --- 0.05163 0.05358 0.05881 0.05990 0.06110 Eigenvalues --- 0.06149 0.06434 0.06730 0.08400 0.08821 Eigenvalues --- 0.09356 0.09896 0.10395 0.25710 0.26171 Eigenvalues --- 0.27121 0.27792 0.27850 0.29088 0.29775 Eigenvalues --- 0.29894 0.31835 0.32444 0.33183 0.33512 Eigenvalues --- 0.36525 0.36526 Eigenvectors required to have negative eigenvalues: D74 D43 D16 D49 D62 1 0.17778 0.17500 -0.17249 0.16668 -0.16626 D73 D71 D14 D40 D46 1 0.16193 -0.16010 -0.15865 0.13968 0.13814 RFO step: Lambda0=1.180464621D-02 Lambda=-1.90451473D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.424 Iteration 1 RMS(Cart)= 0.03228569 RMS(Int)= 0.00177455 Iteration 2 RMS(Cart)= 0.00117602 RMS(Int)= 0.00075376 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00075376 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04055 -0.00593 0.00000 -0.00272 -0.00182 2.03873 R2 2.02493 -0.00121 0.00000 -0.00232 -0.00182 2.02312 R3 2.62834 -0.01170 0.00000 -0.01272 -0.01178 2.61656 R4 4.15768 -0.00070 0.00000 -0.01198 -0.01143 4.14625 R5 4.32965 0.00377 0.00000 0.03310 0.03382 4.36347 R6 4.83686 0.00126 0.00000 0.00626 0.00670 4.84356 R7 4.98114 -0.00092 0.00000 -0.01068 -0.01229 4.96885 R8 4.31453 0.00281 0.00000 0.02114 0.02265 4.33718 R9 4.63363 0.00568 0.00000 -0.00148 -0.00190 4.63172 R10 4.71576 0.00249 0.00000 0.00727 0.00643 4.72219 R11 2.03267 -0.00096 0.00000 -0.00439 -0.00439 2.02828 R12 2.62719 -0.01109 0.00000 -0.01197 -0.01119 2.61601 R13 5.17452 -0.00434 0.00000 0.02210 0.02215 5.19667 R14 4.92133 0.00327 0.00000 0.11121 0.11101 5.03233 R15 5.14059 0.00490 0.00000 0.02592 0.02298 5.16357 R16 5.02171 -0.00081 0.00000 0.03841 0.03838 5.06009 R17 4.74895 0.00600 0.00000 0.12740 0.12728 4.87623 R18 2.02490 -0.00018 0.00000 -0.00097 -0.00036 2.02454 R19 2.04040 -0.00581 0.00000 -0.00224 -0.00130 2.03910 R20 5.10527 -0.00383 0.00000 -0.02550 -0.02706 5.07820 R21 4.14427 -0.00091 0.00000 -0.01226 -0.01163 4.13264 R22 4.70103 0.00292 0.00000 0.01376 0.01413 4.71516 R23 4.32433 0.00315 0.00000 0.03165 0.03263 4.35696 R24 4.80002 0.00082 0.00000 -0.00219 -0.00314 4.79688 R25 4.77224 0.00348 0.00000 -0.01523 -0.01546 4.75678 R26 4.32576 0.00294 0.00000 0.02052 0.02217 4.34793 R27 2.02095 -0.00286 0.00000 -0.00702 -0.00602 2.01494 R28 2.02839 -0.00041 0.00000 0.00224 0.00221 2.03060 R29 2.62205 -0.00985 0.00000 -0.00779 -0.00773 2.61432 R30 2.03267 0.00188 0.00000 0.00530 0.00530 2.03797 R31 2.62078 -0.00876 0.00000 -0.00786 -0.00795 2.61284 R32 2.02829 -0.00107 0.00000 0.00140 0.00145 2.02974 R33 2.02052 -0.00296 0.00000 -0.00774 -0.00687 2.01366 A1 2.02014 -0.00073 0.00000 -0.01988 -0.02009 2.00005 A2 2.08176 0.00310 0.00000 -0.02301 -0.02403 2.05773 A3 1.87841 0.00149 0.00000 0.01172 0.01211 1.89052 A4 1.16821 0.00221 0.00000 0.00722 0.00776 1.17597 A5 2.18114 -0.00248 0.00000 0.04190 0.04149 2.22263 A6 1.36504 0.00102 0.00000 0.01209 0.01126 1.37630 A7 1.41699 0.00209 0.00000 0.01090 0.01026 1.42726 A8 2.17547 -0.00018 0.00000 0.01006 0.00885 2.18432 A9 2.11495 0.00141 0.00000 0.01556 0.01456 2.12951 A10 0.77443 -0.00186 0.00000 -0.00317 -0.00312 0.77131 A11 0.89932 -0.00171 0.00000 0.00747 0.00735 0.90667 A12 0.83749 -0.00235 0.00000 -0.01262 -0.01262 0.82487 A13 2.09461 0.00101 0.00000 0.03088 0.03053 2.12514 A14 2.09592 -0.00226 0.00000 -0.06062 -0.06009 2.03583 A15 1.76987 -0.00311 0.00000 -0.01897 -0.01951 1.75036 A16 2.05230 -0.00357 0.00000 0.00442 0.00204 2.05435 A17 2.09265 0.00124 0.00000 0.02975 0.02920 2.12185 A18 1.94570 0.00015 0.00000 -0.00554 -0.00506 1.94064 A19 1.54910 0.00053 0.00000 0.00243 0.00382 1.55292 A20 2.19590 -0.00081 0.00000 -0.02792 -0.02736 2.16853 A21 1.94847 0.00004 0.00000 -0.00764 -0.00718 1.94128 A22 1.53822 0.00071 0.00000 0.00152 0.00281 1.54102 A23 1.81078 -0.00406 0.00000 -0.02433 -0.02483 1.78595 A24 2.09546 -0.00433 0.00000 -0.00152 -0.00384 2.09162 A25 0.96316 -0.00405 0.00000 0.00651 0.00598 0.96914 A26 1.13963 -0.00427 0.00000 0.02483 0.02374 1.16336 A27 0.83599 -0.00214 0.00000 -0.00370 -0.00370 0.83229 A28 1.14058 -0.00408 0.00000 0.02482 0.02379 1.16437 A29 1.14299 -0.00423 0.00000 0.05543 0.05414 1.19714 A30 0.84842 -0.00248 0.00000 -0.00541 -0.00543 0.84299 A31 2.18159 -0.00256 0.00000 0.04218 0.04187 2.22346 A32 2.08168 0.00379 0.00000 -0.02084 -0.02193 2.05975 A33 2.06605 0.00239 0.00000 0.02189 0.02103 2.08707 A34 2.01981 -0.00133 0.00000 -0.02221 -0.02251 1.99730 A35 2.21251 -0.00060 0.00000 0.00632 0.00490 2.21741 A36 1.45341 0.00122 0.00000 0.00537 0.00451 1.45792 A37 1.42521 0.00017 0.00000 0.00740 0.00643 1.43164 A38 1.17513 0.00248 0.00000 0.00790 0.00842 1.18355 A39 1.89215 0.00175 0.00000 0.01161 0.01198 1.90413 A40 0.83568 -0.00193 0.00000 -0.01084 -0.01082 0.82486 A41 0.88193 -0.00128 0.00000 0.00885 0.00870 0.89063 A42 0.79022 -0.00205 0.00000 -0.00442 -0.00441 0.78581 A43 0.77752 -0.00213 0.00000 -0.00846 -0.00824 0.76928 A44 0.86174 -0.00236 0.00000 -0.01387 -0.01383 0.84790 A45 1.89531 0.00086 0.00000 0.02085 0.02087 1.91617 A46 1.40409 0.00158 0.00000 0.00039 0.00048 1.40457 A47 0.85829 -0.00291 0.00000 0.00382 0.00383 0.86212 A48 1.19143 0.00147 0.00000 0.02302 0.02303 1.21446 A49 1.47352 0.00145 0.00000 0.00992 0.00994 1.48346 A50 2.04384 0.00175 0.00000 0.00008 -0.00112 2.04272 A51 2.21318 -0.00084 0.00000 -0.00117 -0.00176 2.21141 A52 2.08088 -0.00333 0.00000 0.00216 0.00198 2.08285 A53 2.14576 0.00454 0.00000 0.04397 0.04338 2.18914 A54 2.05642 -0.00111 0.00000 -0.04564 -0.04532 2.01110 A55 0.93646 -0.00456 0.00000 -0.01874 -0.01834 0.91812 A56 1.06798 -0.00459 0.00000 -0.04197 -0.04180 1.02619 A57 1.96547 0.00011 0.00000 0.00392 0.00360 1.96907 A58 1.78955 -0.00389 0.00000 0.00076 0.00115 1.79070 A59 0.84615 -0.00363 0.00000 -0.01204 -0.01161 0.83454 A60 1.06674 -0.00479 0.00000 -0.04273 -0.04251 1.02423 A61 0.99869 -0.00433 0.00000 -0.07439 -0.07418 0.92451 A62 1.54385 0.00137 0.00000 0.00396 0.00420 1.54805 A63 2.00732 -0.00422 0.00000 -0.03737 -0.03799 1.96934 A64 0.83605 -0.00307 0.00000 -0.00980 -0.00949 0.82656 A65 2.24404 -0.00148 0.00000 0.01459 0.01420 2.25824 A66 1.84313 -0.00465 0.00000 -0.00465 -0.00435 1.83878 A67 1.94670 0.00025 0.00000 0.00458 0.00426 1.95096 A68 2.05474 -0.00469 0.00000 -0.04226 -0.04294 2.01180 A69 1.53618 0.00120 0.00000 0.00383 0.00408 1.54026 A70 2.02005 0.00192 0.00000 -0.03075 -0.03100 1.98905 A71 2.24488 -0.00353 0.00000 0.06258 0.06287 2.30775 A72 2.01826 0.00160 0.00000 -0.03187 -0.03228 1.98599 A73 0.86817 -0.00291 0.00000 0.00352 0.00354 0.87172 A74 0.88176 -0.00258 0.00000 -0.01543 -0.01542 0.86634 A75 2.16529 -0.00005 0.00000 0.00216 0.00147 2.16676 A76 0.76691 -0.00183 0.00000 -0.00737 -0.00716 0.75975 A77 2.09674 0.00083 0.00000 -0.00559 -0.00672 2.09001 A78 1.40654 0.00229 0.00000 0.01237 0.01223 1.41878 A79 1.20913 0.00127 0.00000 0.02224 0.02235 1.23148 A80 1.34333 0.00255 0.00000 0.00497 0.00494 1.34827 A81 1.89944 0.00073 0.00000 0.02069 0.02082 1.92026 A82 2.05921 -0.00069 0.00000 -0.04298 -0.04258 2.01664 A83 2.14422 0.00343 0.00000 0.04061 0.04015 2.18437 A84 2.07962 -0.00264 0.00000 0.00285 0.00249 2.08210 D1 -3.10876 -0.00396 0.00000 0.00691 0.00756 -3.10120 D2 0.03295 -0.00762 0.00000 -0.02191 -0.02129 0.01166 D3 -0.95443 -0.00584 0.00000 0.00046 0.00063 -0.95380 D4 -1.27557 -0.00493 0.00000 0.03373 0.03476 -1.24081 D5 0.05215 0.00335 0.00000 0.07216 0.07298 0.12513 D6 -3.08933 -0.00032 0.00000 0.04333 0.04413 -3.04520 D7 2.20648 0.00147 0.00000 0.06571 0.06605 2.27253 D8 1.88534 0.00238 0.00000 0.09897 0.10018 1.98552 D9 -1.72482 0.00104 0.00000 0.01134 0.01110 -1.71372 D10 1.41689 -0.00262 0.00000 -0.01748 -0.01775 1.39913 D11 0.42951 -0.00083 0.00000 0.00489 0.00417 0.43368 D12 0.10837 0.00007 0.00000 0.03815 0.03830 0.14667 D13 -2.66748 0.00056 0.00000 -0.09481 -0.09467 -2.76215 D14 -3.13118 0.00038 0.00000 -0.11517 -0.11511 3.03690 D15 1.85654 0.00161 0.00000 -0.09270 -0.09247 1.76407 D16 -2.24598 0.00104 0.00000 -0.12889 -0.12897 -2.37496 D17 -2.14449 -0.00054 0.00000 -0.06548 -0.06546 -2.20995 D18 -2.60819 -0.00073 0.00000 -0.08584 -0.08589 -2.69408 D19 2.37953 0.00050 0.00000 -0.06337 -0.06325 2.31628 D20 -1.72299 -0.00007 0.00000 -0.09956 -0.09976 -1.82275 D21 3.10659 0.00017 0.00000 -0.06164 -0.06144 3.04515 D22 2.64289 -0.00002 0.00000 -0.08200 -0.08187 2.56102 D23 1.34742 0.00122 0.00000 -0.05953 -0.05923 1.28819 D24 -2.75510 0.00065 0.00000 -0.09572 -0.09574 -2.85084 D25 -1.99052 -0.00072 0.00000 -0.02031 -0.01974 -2.01026 D26 3.09671 -0.00008 0.00000 -0.04072 -0.04181 3.05490 D27 -0.02826 0.00763 0.00000 0.02572 0.02486 -0.00341 D28 -1.39830 0.00182 0.00000 0.01502 0.01512 -1.38318 D29 -0.04477 -0.00375 0.00000 -0.06951 -0.07060 -0.11537 D30 3.11344 0.00397 0.00000 -0.00307 -0.00393 3.10950 D31 1.74340 -0.00184 0.00000 -0.01377 -0.01367 1.72973 D32 -2.22888 -0.00127 0.00000 -0.06167 -0.06208 -2.29096 D33 0.92933 0.00644 0.00000 0.00477 0.00459 0.93392 D34 -0.44071 0.00063 0.00000 -0.00593 -0.00515 -0.44585 D35 -1.92434 -0.00206 0.00000 -0.09523 -0.09638 -2.02073 D36 1.23387 0.00565 0.00000 -0.02880 -0.02972 1.20415 D37 -0.13617 -0.00015 0.00000 -0.03950 -0.03946 -0.17562 D38 2.52617 -0.00050 0.00000 0.05526 0.05516 2.58133 D39 1.47863 -0.00012 0.00000 0.06210 0.06197 1.54060 D40 2.11085 -0.00112 0.00000 0.10192 0.10207 2.21293 D41 -1.48153 -0.00178 0.00000 0.07145 0.07067 -1.41086 D42 -2.52908 -0.00140 0.00000 0.07829 0.07748 -2.45160 D43 -1.89685 -0.00240 0.00000 0.11811 0.11758 -1.77927 D44 -1.97564 -0.00157 0.00000 0.05088 0.05091 -1.92473 D45 -3.02318 -0.00119 0.00000 0.05772 0.05772 -2.96546 D46 -2.39096 -0.00219 0.00000 0.09754 0.09782 -2.29313 D47 -2.40758 -0.00189 0.00000 0.07280 0.07303 -2.33455 D48 2.82806 -0.00151 0.00000 0.07964 0.07984 2.90790 D49 -2.82290 -0.00251 0.00000 0.11946 0.11995 -2.70296 D50 -1.07720 0.00013 0.00000 -0.01885 -0.01922 -1.09642 D51 2.43703 0.00102 0.00000 0.05230 0.05234 2.48936 D52 -2.45089 -0.00060 0.00000 -0.04563 -0.04584 -2.49673 D53 -3.12663 -0.00016 0.00000 0.00296 0.00288 -3.12375 D54 1.62516 0.00221 0.00000 -0.00029 -0.00028 1.62488 D55 3.02043 0.00059 0.00000 -0.09823 -0.09846 2.92197 D56 2.34468 0.00103 0.00000 -0.04964 -0.04974 2.29495 D57 -3.03618 -0.00038 0.00000 0.09899 0.09920 -2.93698 D58 -1.64091 -0.00200 0.00000 0.00106 0.00102 -1.63989 D59 -2.31665 -0.00155 0.00000 0.04965 0.04974 -2.26691 D60 2.53658 0.00114 0.00000 -0.07770 -0.07709 2.45949 D61 1.51839 0.00112 0.00000 -0.07345 -0.07283 1.44556 D62 1.94692 0.00180 0.00000 -0.11565 -0.11537 1.83156 D63 -1.49555 0.00031 0.00000 -0.05717 -0.05706 -1.55261 D64 -2.51375 0.00029 0.00000 -0.05292 -0.05280 -2.56654 D65 -2.08521 0.00097 0.00000 -0.09513 -0.09534 -2.18055 D66 3.01144 0.00120 0.00000 -0.05676 -0.05679 2.95464 D67 1.99324 0.00118 0.00000 -0.05251 -0.05253 1.94071 D68 2.42178 0.00187 0.00000 -0.09472 -0.09507 2.32671 D69 -2.85709 0.00175 0.00000 -0.07682 -0.07714 -2.93423 D70 2.40790 0.00173 0.00000 -0.07257 -0.07287 2.33503 D71 2.83643 0.00241 0.00000 -0.11478 -0.11541 2.72102 D72 2.65085 -0.00050 0.00000 0.09826 0.09811 2.74896 D73 3.12904 -0.00054 0.00000 0.11732 0.11722 -3.03693 D74 2.23833 -0.00094 0.00000 0.13452 0.13430 2.37263 D75 -1.83683 -0.00161 0.00000 0.09573 0.09545 -1.74138 D76 -3.12225 -0.00048 0.00000 0.06239 0.06220 -3.06005 D77 -2.64406 -0.00051 0.00000 0.08145 0.08130 -2.56276 D78 2.74841 -0.00091 0.00000 0.09865 0.09838 2.84679 D79 -1.32674 -0.00159 0.00000 0.05986 0.05953 -1.26721 D80 2.09580 0.00084 0.00000 0.06899 0.06902 2.16482 D81 2.57398 0.00081 0.00000 0.08805 0.08812 2.66211 D82 1.68327 0.00041 0.00000 0.10525 0.10520 1.78848 D83 -2.39188 -0.00027 0.00000 0.06646 0.06635 -2.32553 D84 -1.95477 -0.00035 0.00000 0.03105 0.03122 -1.92355 D85 -1.01917 0.00025 0.00000 0.02120 0.02079 -0.99838 D86 0.40025 -0.00071 0.00000 -0.01938 -0.01925 0.38100 D87 0.02012 0.00120 0.00000 -0.04183 -0.03958 -0.01946 D88 -1.76227 0.00127 0.00000 -0.00140 -0.00172 -1.76398 D89 1.37737 -0.00282 0.00000 -0.03121 -0.03289 1.34448 D90 -1.00572 -0.00543 0.00000 -0.06651 -0.06624 -1.07196 D91 -1.38585 -0.00352 0.00000 -0.08896 -0.08657 -1.47242 D92 3.11495 -0.00345 0.00000 -0.04854 -0.04871 3.06624 D93 -0.02860 -0.00754 0.00000 -0.07834 -0.07988 -0.10848 D94 2.11833 0.00155 0.00000 -0.03383 -0.03393 2.08440 D95 1.73820 0.00346 0.00000 -0.05629 -0.05426 1.68394 D96 -0.04419 0.00352 0.00000 -0.01586 -0.01639 -0.06059 D97 3.09544 -0.00056 0.00000 -0.04566 -0.04757 3.04788 D98 -0.43015 0.00107 0.00000 0.02038 0.02039 -0.40976 D99 -2.09542 -0.00194 0.00000 0.03484 0.03495 -2.06047 D100 1.02826 0.00496 0.00000 0.06669 0.06633 1.09459 D101 -0.04753 -0.00083 0.00000 0.04232 0.04039 -0.00714 D102 -1.71281 -0.00384 0.00000 0.05679 0.05495 -1.65786 D103 1.41088 0.00306 0.00000 0.08863 0.08632 1.49720 D104 -1.42426 0.00343 0.00000 0.03724 0.03873 -1.38553 D105 -3.08954 0.00041 0.00000 0.05171 0.05329 -3.03625 D106 0.03415 0.00731 0.00000 0.08355 0.08466 0.11881 D107 1.71538 -0.00066 0.00000 0.00747 0.00760 1.72297 D108 0.05010 -0.00367 0.00000 0.02194 0.02216 0.07226 D109 -3.10940 0.00323 0.00000 0.05378 0.05353 -3.05587 Item Value Threshold Converged? Maximum Force 0.011696 0.000450 NO RMS Force 0.002985 0.000300 NO Maximum Displacement 0.167579 0.001800 NO RMS Displacement 0.032443 0.001200 NO Predicted change in Energy= 2.363937D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140778 1.557185 -0.263597 2 1 0 -0.158592 1.235032 -1.248745 3 1 0 -0.292766 2.483368 0.053232 4 6 0 1.088920 0.801370 0.404949 5 1 0 1.404714 1.044101 1.401631 6 6 0 1.584602 -0.305096 -0.263188 7 1 0 2.368409 -0.961438 0.057179 8 1 0 1.205053 -0.512269 -1.251803 9 6 0 -1.627114 0.384630 0.296541 10 1 0 -1.435587 0.816552 1.252400 11 1 0 -2.324222 0.862514 -0.367028 12 6 0 -1.058997 -0.781219 -0.185064 13 1 0 -1.438774 -1.088949 -1.146376 14 6 0 -0.072085 -1.609885 0.315983 15 1 0 0.239413 -2.405359 -0.335068 16 1 0 0.374813 -1.519065 1.279049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078852 0.000000 3 H 1.070587 1.808726 0.000000 4 C 1.384624 2.116377 2.204967 0.000000 5 H 2.152620 3.082997 2.602135 1.073322 0.000000 6 C 2.356420 2.526270 3.376412 1.384331 2.150422 7 H 3.377677 3.593835 4.352994 2.205794 2.599702 8 H 2.528215 2.216438 3.594498 2.117536 3.082671 9 C 2.194102 2.295135 2.498877 2.749957 3.293646 10 H 2.309050 2.839290 2.349962 2.662995 2.853307 11 H 2.563102 2.367730 2.632603 3.499890 4.131112 12 C 2.629403 2.451002 3.361759 2.732444 3.452429 13 H 3.205669 2.655227 3.938762 3.516981 4.373519 14 C 3.226694 3.247985 4.107610 2.677685 3.225401 15 H 3.964416 3.774342 4.932914 3.398882 4.033959 16 H 3.449325 3.776150 4.238839 2.580391 2.765057 6 7 8 9 10 6 C 0.000000 7 H 1.071342 0.000000 8 H 1.079045 1.807922 0.000000 9 C 3.332287 4.222960 3.350069 0.000000 10 H 3.560427 4.365798 3.874245 1.066258 0.000000 11 H 4.080809 5.052478 3.889555 1.074549 1.847791 12 C 2.687268 3.440679 2.517178 1.383439 2.181970 13 H 3.245805 3.994927 2.708043 2.070970 3.063506 14 C 2.186899 2.538400 2.300824 2.529146 2.936598 15 H 2.495156 2.602189 2.314444 3.415683 3.963129 16 H 2.305603 2.403818 2.847480 2.932079 2.955226 11 12 13 14 15 11 H 0.000000 12 C 2.082249 0.000000 13 H 2.280266 1.078448 0.000000 14 C 3.413412 1.382654 2.068261 0.000000 15 H 4.153581 2.084755 2.281987 1.074094 0.000000 16 H 3.958064 2.178039 3.058885 1.065581 1.846408 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 -0.301010 -1.529098 -0.293850 2 1 0 0.029847 -1.242598 -1.279940 3 1 0 0.031013 -2.495952 0.024128 4 6 0 -1.161573 -0.674723 0.374475 5 1 0 -1.500214 -0.880477 1.371975 6 6 0 -1.536506 0.477457 -0.295061 7 1 0 -2.244852 1.214708 0.025066 8 1 0 -1.138285 0.641027 -1.284507 9 6 0 1.583353 -0.552236 0.262029 10 1 0 1.347888 -0.959499 1.218898 11 1 0 2.224186 -1.103322 -0.401517 12 6 0 1.143041 0.667073 -0.220995 13 1 0 1.552324 0.930639 -1.183320 14 6 0 0.251521 1.597762 0.279746 15 1 0 0.026336 2.421000 -0.372364 16 1 0 -0.201200 1.557063 1.243515 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5047948 3.9548106 2.4306846 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 230.7771108302 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) = -231.573615193 A.U. after 14 cycles Convg = 0.4491D-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 -0.022184353 -0.020061712 0.004064075 2 1 0.017776783 0.016363099 -0.002877017 3 1 0.007797350 0.002625334 0.004816516 4 6 0.030043067 0.026941688 -0.030175213 5 1 0.000526950 0.000539840 -0.000722057 6 6 -0.030572128 -0.016495615 0.004285356 7 1 0.002966404 0.006160433 0.005770153 8 1 0.019361125 0.012815999 -0.002569343 9 6 0.035977415 0.000677426 -0.015146583 10 1 -0.013976231 -0.010381361 0.008606254 11 1 -0.006384934 0.002122814 0.009644334 12 6 -0.040771603 -0.032401062 0.013192728 13 1 0.002070448 0.002096734 -0.002434960 14 6 0.013180687 0.029331354 -0.015843942 15 1 -0.002426642 -0.008797475 0.010601979 16 1 -0.013384339 -0.011537496 0.008787721 ------------------------------------------------------------------- Cartesian Forces: Max 0.040771603 RMS 0.016327250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006993033 RMS 0.002438783 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 --- 0.00805 0.01965 0.02287 0.02642 0.03295 Eigenvalues --- 0.03424 0.03623 0.03751 0.03877 0.04022 Eigenvalues --- 0.04191 0.04385 0.04755 0.04793 0.04997 Eigenvalues --- 0.05202 0.05364 0.05819 0.05955 0.06080 Eigenvalues --- 0.06279 0.06515 0.06814 0.08422 0.08817 Eigenvalues --- 0.09433 0.09819 0.10577 0.25484 0.25846 Eigenvalues --- 0.27147 0.27561 0.27995 0.29122 0.29486 Eigenvalues --- 0.29901 0.31600 0.32705 0.33234 0.33916 Eigenvalues --- 0.36525 0.36526 Eigenvectors required to have negative eigenvalues: D74 D16 R17 D49 D71 1 0.17422 -0.16938 0.15889 0.15601 -0.15209 D43 D73 D62 D14 R14 1 0.14752 0.14697 -0.14642 -0.14437 0.14213 RFO step: Lambda0=9.906403143D-03 Lambda=-1.85761024D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.286 Iteration 1 RMS(Cart)= 0.02665562 RMS(Int)= 0.00145263 Iteration 2 RMS(Cart)= 0.00091942 RMS(Int)= 0.00073117 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00073117 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03873 -0.00429 0.00000 -0.00038 0.00044 2.03918 R2 2.02312 -0.00078 0.00000 -0.00122 -0.00074 2.02238 R3 2.61656 -0.00652 0.00000 -0.00133 -0.00042 2.61614 R4 4.14625 -0.00132 0.00000 -0.02200 -0.02130 4.12495 R5 4.36347 0.00296 0.00000 0.03838 0.03849 4.40197 R6 4.84356 0.00057 0.00000 0.00063 0.00147 4.84503 R7 4.96885 0.00057 0.00000 0.00624 0.00428 4.97313 R8 4.33718 0.00259 0.00000 0.02945 0.03111 4.36829 R9 4.63172 0.00616 0.00000 0.03997 0.03916 4.67089 R10 4.72219 0.00197 0.00000 0.00973 0.00899 4.73118 R11 2.02828 -0.00039 0.00000 -0.00261 -0.00261 2.02567 R12 2.61601 -0.00613 0.00000 -0.00082 0.00002 2.61602 R13 5.19667 -0.00282 0.00000 0.02398 0.02443 5.22110 R14 5.03233 0.00276 0.00000 0.12238 0.12219 5.15452 R15 5.16357 0.00466 0.00000 0.04020 0.03793 5.20150 R16 5.06009 0.00002 0.00000 0.04274 0.04313 5.10322 R17 4.87623 0.00517 0.00000 0.14578 0.14566 5.02189 R18 2.02454 -0.00021 0.00000 -0.00104 -0.00045 2.02409 R19 2.03910 -0.00438 0.00000 -0.00030 0.00055 2.03965 R20 5.07820 -0.00179 0.00000 -0.01175 -0.01371 5.06449 R21 4.13264 -0.00153 0.00000 -0.02419 -0.02345 4.10919 R22 4.71516 0.00210 0.00000 0.01100 0.01179 4.72695 R23 4.35696 0.00266 0.00000 0.03716 0.03753 4.39448 R24 4.79688 0.00032 0.00000 -0.00450 -0.00542 4.79146 R25 4.75678 0.00419 0.00000 0.02267 0.02212 4.77889 R26 4.34793 0.00254 0.00000 0.02752 0.02935 4.37728 R27 2.01494 -0.00174 0.00000 -0.00312 -0.00233 2.01260 R28 2.03060 0.00001 0.00000 0.00244 0.00234 2.03295 R29 2.61432 -0.00572 0.00000 0.00046 0.00034 2.61466 R30 2.03797 0.00084 0.00000 0.00263 0.00263 2.04060 R31 2.61284 -0.00469 0.00000 0.00126 0.00101 2.61385 R32 2.02974 -0.00038 0.00000 0.00237 0.00237 2.03211 R33 2.01366 -0.00162 0.00000 -0.00323 -0.00253 2.01112 A1 2.00005 0.00041 0.00000 -0.01293 -0.01357 1.98649 A2 2.05773 0.00163 0.00000 -0.02295 -0.02415 2.03357 A3 1.89052 0.00188 0.00000 0.02071 0.02105 1.91157 A4 1.17597 0.00264 0.00000 0.01792 0.01855 1.19452 A5 2.22263 -0.00247 0.00000 0.03033 0.02949 2.25212 A6 1.37630 0.00115 0.00000 0.01471 0.01396 1.39027 A7 1.42726 0.00188 0.00000 0.01635 0.01573 1.44299 A8 2.18432 0.00054 0.00000 0.01532 0.01447 2.19880 A9 2.12951 0.00118 0.00000 0.01760 0.01682 2.14633 A10 0.77131 -0.00127 0.00000 -0.00417 -0.00430 0.76701 A11 0.90667 -0.00124 0.00000 0.00479 0.00476 0.91143 A12 0.82487 -0.00125 0.00000 -0.00831 -0.00832 0.81655 A13 2.12514 0.00031 0.00000 0.02056 0.02021 2.14535 A14 2.03583 -0.00086 0.00000 -0.04061 -0.04056 1.99527 A15 1.75036 -0.00202 0.00000 -0.01842 -0.01896 1.73140 A16 2.05435 -0.00276 0.00000 -0.00584 -0.00756 2.04678 A17 2.12185 0.00046 0.00000 0.01890 0.01828 2.14013 A18 1.94064 0.00005 0.00000 -0.00668 -0.00623 1.93441 A19 1.55292 0.00026 0.00000 0.00195 0.00313 1.55604 A20 2.16853 -0.00039 0.00000 -0.02857 -0.02794 2.14059 A21 1.94128 -0.00003 0.00000 -0.00873 -0.00828 1.93300 A22 1.54102 0.00036 0.00000 0.00130 0.00244 1.54346 A23 1.78595 -0.00287 0.00000 -0.02491 -0.02539 1.76056 A24 2.09162 -0.00349 0.00000 -0.01326 -0.01478 2.07684 A25 0.96914 -0.00254 0.00000 0.00622 0.00548 0.97462 A26 1.16336 -0.00304 0.00000 0.01852 0.01736 1.18072 A27 0.83229 -0.00149 0.00000 -0.00603 -0.00606 0.82623 A28 1.16437 -0.00292 0.00000 0.01822 0.01717 1.18154 A29 1.19714 -0.00345 0.00000 0.04157 0.04032 1.23745 A30 0.84299 -0.00168 0.00000 -0.00771 -0.00778 0.83521 A31 2.22346 -0.00255 0.00000 0.03079 0.02997 2.25344 A32 2.05975 0.00207 0.00000 -0.02198 -0.02337 2.03639 A33 2.08707 0.00209 0.00000 0.02583 0.02514 2.11221 A34 1.99730 0.00003 0.00000 -0.01446 -0.01514 1.98215 A35 2.21741 0.00015 0.00000 0.01080 0.00976 2.22717 A36 1.45792 0.00111 0.00000 0.01060 0.00974 1.46766 A37 1.43164 0.00031 0.00000 0.00734 0.00646 1.43810 A38 1.18355 0.00285 0.00000 0.01856 0.01921 1.20276 A39 1.90413 0.00209 0.00000 0.02096 0.02130 1.92542 A40 0.82486 -0.00089 0.00000 -0.00676 -0.00674 0.81813 A41 0.89063 -0.00082 0.00000 0.00736 0.00729 0.89791 A42 0.78581 -0.00139 0.00000 -0.00557 -0.00575 0.78006 A43 0.76928 -0.00131 0.00000 -0.00678 -0.00670 0.76258 A44 0.84790 -0.00150 0.00000 -0.01162 -0.01174 0.83616 A45 1.91617 0.00112 0.00000 0.02781 0.02736 1.94353 A46 1.40457 0.00176 0.00000 0.00516 0.00546 1.41003 A47 0.86212 -0.00188 0.00000 0.00291 0.00289 0.86500 A48 1.21446 0.00151 0.00000 0.02696 0.02672 1.24118 A49 1.48346 0.00113 0.00000 0.01169 0.01187 1.49532 A50 2.04272 0.00180 0.00000 0.00896 0.00784 2.05056 A51 2.21141 0.00005 0.00000 0.00236 0.00210 2.21351 A52 2.08285 -0.00275 0.00000 -0.00675 -0.00736 2.07550 A53 2.18914 0.00274 0.00000 0.03617 0.03535 2.22449 A54 2.01110 -0.00007 0.00000 -0.03014 -0.03011 1.98099 A55 0.91812 -0.00252 0.00000 -0.01218 -0.01165 0.90647 A56 1.02619 -0.00270 0.00000 -0.03453 -0.03418 0.99200 A57 1.96907 -0.00005 0.00000 0.00222 0.00168 1.97075 A58 1.79070 -0.00277 0.00000 -0.00376 -0.00308 1.78762 A59 0.83454 -0.00262 0.00000 -0.01373 -0.01333 0.82121 A60 1.02423 -0.00281 0.00000 -0.03446 -0.03405 0.99018 A61 0.92451 -0.00244 0.00000 -0.06187 -0.06134 0.86317 A62 1.54805 0.00099 0.00000 0.00510 0.00499 1.55305 A63 1.96934 -0.00294 0.00000 -0.04089 -0.04062 1.92872 A64 0.82656 -0.00226 0.00000 -0.01184 -0.01159 0.81498 A65 2.25824 -0.00127 0.00000 0.00826 0.00779 2.26603 A66 1.83878 -0.00345 0.00000 -0.01015 -0.00947 1.82932 A67 1.95096 0.00010 0.00000 0.00412 0.00356 1.95452 A68 2.01180 -0.00341 0.00000 -0.04684 -0.04656 1.96524 A69 1.54026 0.00092 0.00000 0.00589 0.00577 1.54603 A70 1.98905 0.00168 0.00000 -0.02754 -0.02762 1.96143 A71 2.30775 -0.00320 0.00000 0.05413 0.05345 2.36119 A72 1.98599 0.00143 0.00000 -0.02784 -0.02804 1.95795 A73 0.87172 -0.00192 0.00000 0.00243 0.00241 0.87413 A74 0.86634 -0.00174 0.00000 -0.01389 -0.01405 0.85229 A75 2.16676 0.00075 0.00000 0.00736 0.00694 2.17370 A76 0.75975 -0.00110 0.00000 -0.00520 -0.00514 0.75461 A77 2.09001 0.00095 0.00000 0.00280 0.00175 2.09177 A78 1.41878 0.00194 0.00000 0.01719 0.01725 1.43602 A79 1.23148 0.00138 0.00000 0.02569 0.02557 1.25705 A80 1.34827 0.00267 0.00000 0.01147 0.01168 1.35995 A81 1.92026 0.00104 0.00000 0.02848 0.02813 1.94839 A82 2.01664 0.00025 0.00000 -0.02903 -0.02893 1.98770 A83 2.18437 0.00192 0.00000 0.03462 0.03398 2.21835 A84 2.08210 -0.00224 0.00000 -0.00627 -0.00717 2.07493 D1 -3.10120 -0.00366 0.00000 -0.00385 -0.00324 -3.10443 D2 0.01166 -0.00699 0.00000 -0.04858 -0.04773 -0.03607 D3 -0.95380 -0.00525 0.00000 -0.01851 -0.01829 -0.97209 D4 -1.24081 -0.00515 0.00000 0.00832 0.00885 -1.23195 D5 0.12513 0.00289 0.00000 0.08156 0.08226 0.20739 D6 -3.04520 -0.00045 0.00000 0.03683 0.03776 -3.00744 D7 2.27253 0.00130 0.00000 0.06691 0.06720 2.33973 D8 1.98552 0.00140 0.00000 0.09373 0.09434 2.07986 D9 -1.71372 0.00102 0.00000 0.01370 0.01350 -1.70022 D10 1.39913 -0.00231 0.00000 -0.03103 -0.03099 1.36814 D11 0.43368 -0.00057 0.00000 -0.00096 -0.00155 0.43213 D12 0.14667 -0.00047 0.00000 0.02587 0.02559 0.17226 D13 -2.76215 0.00166 0.00000 -0.07047 -0.07051 -2.83267 D14 3.03690 0.00178 0.00000 -0.08627 -0.08612 2.95077 D15 1.76407 0.00222 0.00000 -0.07077 -0.07064 1.69343 D16 -2.37496 0.00214 0.00000 -0.10571 -0.10549 -2.48045 D17 -2.20995 0.00032 0.00000 -0.05559 -0.05567 -2.26561 D18 -2.69408 0.00044 0.00000 -0.07139 -0.07127 -2.76536 D19 2.31628 0.00088 0.00000 -0.05589 -0.05579 2.26049 D20 -1.82275 0.00079 0.00000 -0.09083 -0.09064 -1.91340 D21 3.04515 0.00091 0.00000 -0.04978 -0.04954 2.99561 D22 2.56102 0.00102 0.00000 -0.06558 -0.06515 2.49587 D23 1.28819 0.00146 0.00000 -0.05008 -0.04966 1.23853 D24 -2.85084 0.00138 0.00000 -0.08502 -0.08452 -2.93536 D25 -2.01026 -0.00102 0.00000 -0.01525 -0.01477 -2.02502 D26 3.05490 -0.00002 0.00000 -0.03709 -0.03832 3.01658 D27 -0.00341 0.00696 0.00000 0.05168 0.05054 0.04714 D28 -1.38318 0.00157 0.00000 0.02816 0.02801 -1.35517 D29 -0.11537 -0.00335 0.00000 -0.08169 -0.08262 -0.19800 D30 3.10950 0.00363 0.00000 0.00707 0.00624 3.11574 D31 1.72973 -0.00176 0.00000 -0.01644 -0.01629 1.71344 D32 -2.29096 -0.00117 0.00000 -0.06326 -0.06370 -2.35466 D33 0.93392 0.00581 0.00000 0.02550 0.02517 0.95908 D34 -0.44585 0.00043 0.00000 0.00199 0.00263 -0.44322 D35 -2.02073 -0.00115 0.00000 -0.08873 -0.08932 -2.11004 D36 1.20415 0.00583 0.00000 0.00003 -0.00045 1.20370 D37 -0.17562 0.00045 0.00000 -0.02348 -0.02299 -0.19861 D38 2.58133 -0.00087 0.00000 0.04202 0.04189 2.62323 D39 1.54060 -0.00071 0.00000 0.04759 0.04747 1.58807 D40 2.21293 -0.00212 0.00000 0.07947 0.07970 2.29263 D41 -1.41086 -0.00229 0.00000 0.04369 0.04308 -1.36778 D42 -2.45160 -0.00213 0.00000 0.04926 0.04866 -2.40294 D43 -1.77927 -0.00354 0.00000 0.08114 0.08089 -1.69838 D44 -1.92473 -0.00159 0.00000 0.03692 0.03687 -1.88785 D45 -2.96546 -0.00143 0.00000 0.04249 0.04245 -2.92301 D46 -2.29313 -0.00284 0.00000 0.07437 0.07468 -2.21845 D47 -2.33455 -0.00194 0.00000 0.05603 0.05619 -2.27836 D48 2.90790 -0.00178 0.00000 0.06160 0.06177 2.96967 D49 -2.70296 -0.00319 0.00000 0.09348 0.09400 -2.60896 D50 -1.09642 0.00062 0.00000 -0.01372 -0.01425 -1.11067 D51 2.48936 0.00032 0.00000 0.04132 0.04125 2.53061 D52 -2.49673 -0.00002 0.00000 -0.03507 -0.03517 -2.53190 D53 -3.12375 -0.00018 0.00000 0.00121 0.00114 -3.12262 D54 1.62488 0.00154 0.00000 -0.00357 -0.00368 1.62120 D55 2.92197 0.00120 0.00000 -0.07997 -0.08010 2.84187 D56 2.29495 0.00104 0.00000 -0.04368 -0.04379 2.25116 D57 -2.93698 -0.00101 0.00000 0.08173 0.08185 -2.85513 D58 -1.63989 -0.00135 0.00000 0.00533 0.00543 -1.63446 D59 -2.26691 -0.00152 0.00000 0.04162 0.04174 -2.22517 D60 2.45949 0.00184 0.00000 -0.05022 -0.04974 2.40975 D61 1.44556 0.00165 0.00000 -0.04822 -0.04772 1.39784 D62 1.83156 0.00289 0.00000 -0.08409 -0.08406 1.74749 D63 -1.55261 0.00086 0.00000 -0.04240 -0.04227 -1.59489 D64 -2.56654 0.00067 0.00000 -0.04040 -0.04024 -2.60679 D65 -2.18055 0.00191 0.00000 -0.07627 -0.07659 -2.25714 D66 2.95464 0.00142 0.00000 -0.04111 -0.04106 2.91358 D67 1.94071 0.00123 0.00000 -0.03912 -0.03903 1.90168 D68 2.32671 0.00247 0.00000 -0.07498 -0.07538 2.25132 D69 -2.93423 0.00192 0.00000 -0.05790 -0.05810 -2.99233 D70 2.33503 0.00173 0.00000 -0.05591 -0.05607 2.27895 D71 2.72102 0.00297 0.00000 -0.09177 -0.09242 2.62860 D72 2.74896 -0.00162 0.00000 0.07395 0.07400 2.82296 D73 -3.03693 -0.00192 0.00000 0.08766 0.08753 -2.94940 D74 2.37263 -0.00217 0.00000 0.10939 0.10888 2.48151 D75 -1.74138 -0.00235 0.00000 0.07105 0.07088 -1.67050 D76 -3.06005 -0.00111 0.00000 0.05219 0.05194 -3.00811 D77 -2.56276 -0.00141 0.00000 0.06590 0.06547 -2.49729 D78 2.84679 -0.00166 0.00000 0.08763 0.08682 2.93362 D79 -1.26721 -0.00184 0.00000 0.04929 0.04882 -1.21839 D80 2.16482 0.00000 0.00000 0.06180 0.06193 2.22674 D81 2.66211 -0.00030 0.00000 0.07552 0.07546 2.73756 D82 1.78848 -0.00055 0.00000 0.09724 0.09681 1.88529 D83 -2.32553 -0.00073 0.00000 0.05890 0.05881 -2.26672 D84 -1.92355 -0.00064 0.00000 0.03112 0.03113 -1.89243 D85 -0.99838 0.00085 0.00000 0.02153 0.02106 -0.97732 D86 0.38100 -0.00015 0.00000 -0.02169 -0.02128 0.35972 D87 -0.01946 0.00137 0.00000 -0.03589 -0.03380 -0.05326 D88 -1.76398 0.00113 0.00000 -0.00275 -0.00296 -1.76695 D89 1.34448 -0.00256 0.00000 -0.05444 -0.05614 1.28834 D90 -1.07196 -0.00447 0.00000 -0.07817 -0.07803 -1.14998 D91 -1.47242 -0.00295 0.00000 -0.09237 -0.09054 -1.56296 D92 3.06624 -0.00319 0.00000 -0.05923 -0.05971 3.00653 D93 -0.10848 -0.00689 0.00000 -0.11092 -0.11289 -0.22137 D94 2.08440 0.00219 0.00000 -0.01966 -0.01990 2.06450 D95 1.68394 0.00371 0.00000 -0.03385 -0.03242 1.65152 D96 -0.06059 0.00347 0.00000 -0.00072 -0.00158 -0.06217 D97 3.04788 -0.00022 0.00000 -0.05241 -0.05476 2.99311 D98 -0.40976 0.00051 0.00000 0.02429 0.02405 -0.38571 D99 -2.06047 -0.00260 0.00000 0.01882 0.01915 -2.04132 D100 1.09459 0.00399 0.00000 0.07858 0.07839 1.17298 D101 -0.00714 -0.00099 0.00000 0.03817 0.03632 0.02918 D102 -1.65786 -0.00410 0.00000 0.03270 0.03142 -1.62643 D103 1.49720 0.00250 0.00000 0.09245 0.09066 1.58786 D104 -1.38553 0.00308 0.00000 0.06105 0.06253 -1.32301 D105 -3.03625 -0.00003 0.00000 0.05558 0.05763 -2.97862 D106 0.11881 0.00657 0.00000 0.11533 0.11687 0.23568 D107 1.72297 -0.00061 0.00000 0.00943 0.00943 1.73240 D108 0.07226 -0.00372 0.00000 0.00396 0.00453 0.07679 D109 -3.05587 0.00288 0.00000 0.06371 0.06377 -2.99210 Item Value Threshold Converged? Maximum Force 0.006993 0.000450 NO RMS Force 0.002439 0.000300 NO Maximum Displacement 0.164070 0.001800 NO RMS Displacement 0.026844 0.001200 NO Predicted change in Energy=-2.101841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147661 1.547527 -0.253142 2 1 0 -0.102937 1.203182 -1.244633 3 1 0 -0.285105 2.493543 -0.001965 4 6 0 1.102338 0.815877 0.432315 5 1 0 1.404023 1.046389 1.434764 6 6 0 1.569320 -0.293779 -0.251049 7 1 0 2.370353 -0.957211 0.004820 8 1 0 1.183419 -0.447173 -1.247302 9 6 0 -1.625857 0.400570 0.298098 10 1 0 -1.500428 0.868564 1.246529 11 1 0 -2.310085 0.834450 -0.409648 12 6 0 -1.062489 -0.786436 -0.135530 13 1 0 -1.456526 -1.104288 -1.089340 14 6 0 -0.056717 -1.620575 0.318171 15 1 0 0.215494 -2.393283 -0.378386 16 1 0 0.406104 -1.605887 1.276390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079087 0.000000 3 H 1.070196 1.800678 0.000000 4 C 1.384403 2.101154 2.219945 0.000000 5 H 2.163010 3.078097 2.647942 1.071940 0.000000 6 C 2.326270 2.454495 3.357097 1.384340 2.159940 7 H 3.358663 3.513630 4.354217 2.221364 2.644418 8 H 2.457637 2.092460 3.515001 2.103089 3.077803 9 C 2.182829 2.311599 2.503635 2.762886 3.299889 10 H 2.329421 2.875907 2.382499 2.727657 2.915972 11 H 2.563882 2.388445 2.649404 3.514809 4.152274 12 C 2.631669 2.471726 3.373489 2.752514 3.450906 13 H 3.210104 2.679690 3.936877 3.542634 4.379413 14 C 3.225684 3.227707 4.132869 2.700507 3.239327 15 H 3.943384 3.712996 4.926800 3.426724 4.065890 16 H 3.514297 3.808615 4.349400 2.657470 2.838220 6 7 8 9 10 6 C 0.000000 7 H 1.071105 0.000000 8 H 1.079337 1.799100 0.000000 9 C 3.315545 4.230754 3.316468 0.000000 10 H 3.607927 4.456259 3.892736 1.065023 0.000000 11 H 4.043246 5.028751 3.814288 1.075790 1.843809 12 C 2.680014 3.439952 2.528881 1.383618 2.200205 13 H 3.242746 3.982941 2.725080 2.053839 3.057836 14 C 2.174488 2.535530 2.316358 2.558833 3.023568 15 H 2.501395 2.617742 2.340778 3.413769 4.027950 16 H 2.325461 2.428157 2.883723 3.018575 3.123887 11 12 13 14 15 11 H 0.000000 12 C 2.063712 0.000000 13 H 2.224691 1.079838 0.000000 14 C 3.410943 1.383188 2.051122 0.000000 15 H 4.098510 2.067408 2.227692 1.075345 0.000000 16 H 4.021897 2.195856 3.052487 1.064239 1.842447 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 -0.416985 -1.490969 -0.291064 2 1 0 -0.111170 -1.201172 -1.284504 3 1 0 -0.161801 -2.498785 -0.037075 4 6 0 -1.221459 -0.596214 0.393629 5 1 0 -1.556886 -0.764773 1.397686 6 6 0 -1.481971 0.577201 -0.293123 7 1 0 -2.148963 1.375540 -0.038090 8 1 0 -1.077655 0.654699 -1.290866 9 6 0 1.536437 -0.681946 0.251492 10 1 0 1.331221 -1.116153 1.202083 11 1 0 2.128745 -1.234987 -0.456068 12 6 0 1.195872 0.585868 -0.185615 13 1 0 1.638075 0.823786 -1.141597 14 6 0 0.359002 1.589845 0.267028 15 1 0 0.229034 2.396584 -0.432006 16 1 0 -0.095979 1.662548 1.226357 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5003435 3.9483360 2.4232386 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 230.6468435348 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) = -231.574088169 A.U. after 14 cycles Convg = 0.1667D-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 -0.022331061 -0.015876528 0.000747192 2 1 0.014984429 0.016274271 -0.001859915 3 1 0.007164606 0.002122830 0.007800252 4 6 0.023585837 0.021428510 -0.029124391 5 1 0.001301955 0.001297615 -0.000859547 6 6 -0.026049742 -0.018278525 0.000851572 7 1 0.002527509 0.005950682 0.008727509 8 1 0.018591028 0.010208574 -0.001422185 9 6 0.033710852 -0.000050473 -0.013851125 10 1 -0.010534634 -0.009865227 0.008642105 11 1 -0.006723080 0.003597456 0.010631981 12 6 -0.038465290 -0.030249506 0.006728716 13 1 0.002675159 0.002591388 -0.002625613 14 6 0.012555892 0.028367795 -0.014701540 15 1 -0.001132677 -0.009319163 0.011470533 16 1 -0.011860783 -0.008199699 0.008844455 ------------------------------------------------------------------- Cartesian Forces: Max 0.038465290 RMS 0.014957824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006186586 RMS 0.002235356 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 --- 0.00823 0.01955 0.02187 0.02572 0.03280 Eigenvalues --- 0.03383 0.03612 0.03742 0.03888 0.03954 Eigenvalues --- 0.04201 0.04300 0.04716 0.04768 0.05081 Eigenvalues --- 0.05240 0.05371 0.05745 0.05942 0.06114 Eigenvalues --- 0.06426 0.06590 0.06903 0.08491 0.08837 Eigenvalues --- 0.09533 0.09779 0.10751 0.25289 0.25463 Eigenvalues --- 0.27050 0.27355 0.28134 0.28976 0.29281 Eigenvalues --- 0.29845 0.31419 0.32941 0.33310 0.34339 Eigenvalues --- 0.36525 0.36526 Eigenvectors required to have negative eigenvalues: R17 D106 D93 R14 D74 1 0.19529 0.18690 -0.17818 0.16431 0.15494 D16 D49 D82 D71 D8 1 -0.15298 0.14336 0.14316 -0.14294 0.13907 RFO step: Lambda0=9.365077032D-03 Lambda=-1.82793375D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.222 Iteration 1 RMS(Cart)= 0.02281209 RMS(Int)= 0.00127551 Iteration 2 RMS(Cart)= 0.00078223 RMS(Int)= 0.00071004 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00071004 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03918 -0.00330 0.00000 0.00025 0.00102 2.04019 R2 2.02238 -0.00064 0.00000 -0.00064 -0.00024 2.02214 R3 2.61614 -0.00470 0.00000 0.00187 0.00265 2.61880 R4 4.12495 -0.00156 0.00000 -0.03388 -0.03311 4.09184 R5 4.40197 0.00225 0.00000 0.03853 0.03838 4.44035 R6 4.84503 0.00018 0.00000 -0.00777 -0.00681 4.83822 R7 4.97313 0.00094 0.00000 0.01068 0.00872 4.98185 R8 4.36829 0.00207 0.00000 0.02868 0.03024 4.39853 R9 4.67089 0.00589 0.00000 0.06409 0.06303 4.73391 R10 4.73118 0.00162 0.00000 0.00650 0.00607 4.73726 R11 2.02567 -0.00016 0.00000 -0.00173 -0.00173 2.02394 R12 2.61602 -0.00425 0.00000 0.00298 0.00376 2.61979 R13 5.22110 -0.00252 0.00000 0.01587 0.01641 5.23751 R14 5.15452 0.00160 0.00000 0.12115 0.12091 5.27543 R15 5.20150 0.00414 0.00000 0.04192 0.04009 5.24159 R16 5.10322 -0.00022 0.00000 0.03425 0.03475 5.13797 R17 5.02189 0.00372 0.00000 0.14954 0.14924 5.17113 R18 2.02409 -0.00021 0.00000 -0.00079 -0.00028 2.02382 R19 2.03965 -0.00344 0.00000 0.00019 0.00100 2.04065 R20 5.06449 -0.00098 0.00000 -0.00869 -0.01074 5.05375 R21 4.10919 -0.00187 0.00000 -0.03961 -0.03883 4.07036 R22 4.72695 0.00144 0.00000 0.00236 0.00331 4.73026 R23 4.39448 0.00207 0.00000 0.03680 0.03680 4.43129 R24 4.79146 0.00009 0.00000 -0.01189 -0.01251 4.77895 R25 4.77889 0.00425 0.00000 0.04711 0.04630 4.82519 R26 4.37728 0.00192 0.00000 0.02523 0.02696 4.40424 R27 2.01260 -0.00130 0.00000 -0.00143 -0.00068 2.01192 R28 2.03295 0.00004 0.00000 0.00193 0.00188 2.03483 R29 2.61466 -0.00387 0.00000 0.00295 0.00295 2.61761 R30 2.04060 0.00058 0.00000 0.00194 0.00194 2.04254 R31 2.61385 -0.00284 0.00000 0.00444 0.00435 2.61819 R32 2.03211 -0.00022 0.00000 0.00206 0.00212 2.03423 R33 2.01112 -0.00111 0.00000 -0.00140 -0.00067 2.01045 A1 1.98649 0.00064 0.00000 -0.01163 -0.01264 1.97385 A2 2.03357 0.00130 0.00000 -0.01950 -0.02079 2.01279 A3 1.91157 0.00180 0.00000 0.02568 0.02586 1.93744 A4 1.19452 0.00247 0.00000 0.02187 0.02251 1.21704 A5 2.25212 -0.00269 0.00000 0.01876 0.01768 2.26980 A6 1.39027 0.00120 0.00000 0.01638 0.01589 1.40616 A7 1.44299 0.00180 0.00000 0.02188 0.02141 1.46440 A8 2.19880 0.00086 0.00000 0.01956 0.01905 2.21784 A9 2.14633 0.00102 0.00000 0.01803 0.01735 2.16368 A10 0.76701 -0.00096 0.00000 -0.00372 -0.00396 0.76305 A11 0.91143 -0.00104 0.00000 0.00285 0.00286 0.91429 A12 0.81655 -0.00078 0.00000 -0.00605 -0.00608 0.81047 A13 2.14535 -0.00011 0.00000 0.01303 0.01265 2.15800 A14 1.99527 -0.00008 0.00000 -0.02762 -0.02789 1.96737 A15 1.73140 -0.00137 0.00000 -0.01706 -0.01752 1.71388 A16 2.04678 -0.00223 0.00000 -0.01118 -0.01246 2.03433 A17 2.14013 0.00001 0.00000 0.01105 0.01041 2.15054 A18 1.93441 -0.00002 0.00000 -0.00804 -0.00774 1.92667 A19 1.55604 0.00005 0.00000 0.00042 0.00132 1.55736 A20 2.14059 -0.00010 0.00000 -0.02900 -0.02848 2.11211 A21 1.93300 -0.00007 0.00000 -0.00948 -0.00918 1.92382 A22 1.54346 0.00013 0.00000 0.00065 0.00159 1.54505 A23 1.76056 -0.00211 0.00000 -0.02392 -0.02433 1.73622 A24 2.07684 -0.00287 0.00000 -0.01901 -0.02003 2.05681 A25 0.97462 -0.00183 0.00000 0.00608 0.00534 0.97996 A26 1.18072 -0.00250 0.00000 0.01389 0.01281 1.19353 A27 0.82623 -0.00114 0.00000 -0.00726 -0.00730 0.81893 A28 1.18154 -0.00240 0.00000 0.01364 0.01268 1.19422 A29 1.23745 -0.00322 0.00000 0.03105 0.02995 1.26741 A30 0.83521 -0.00124 0.00000 -0.00891 -0.00899 0.82622 A31 2.25344 -0.00276 0.00000 0.01912 0.01797 2.27141 A32 2.03639 0.00156 0.00000 -0.01976 -0.02133 2.01506 A33 2.11221 0.00180 0.00000 0.02725 0.02658 2.13879 A34 1.98215 0.00039 0.00000 -0.01254 -0.01359 1.96857 A35 2.22717 0.00056 0.00000 0.01498 0.01433 2.24150 A36 1.46766 0.00117 0.00000 0.01677 0.01607 1.48374 A37 1.43810 0.00046 0.00000 0.00728 0.00669 1.44480 A38 1.20276 0.00266 0.00000 0.02251 0.02322 1.22599 A39 1.92542 0.00201 0.00000 0.02677 0.02692 1.95235 A40 0.81813 -0.00046 0.00000 -0.00478 -0.00477 0.81335 A41 0.89791 -0.00064 0.00000 0.00620 0.00618 0.90409 A42 0.78006 -0.00103 0.00000 -0.00507 -0.00538 0.77468 A43 0.76258 -0.00093 0.00000 -0.00577 -0.00586 0.75672 A44 0.83616 -0.00100 0.00000 -0.00868 -0.00889 0.82727 A45 1.94353 0.00113 0.00000 0.03332 0.03260 1.97614 A46 1.41003 0.00161 0.00000 0.00578 0.00620 1.41623 A47 0.86500 -0.00151 0.00000 0.00208 0.00202 0.86702 A48 1.24118 0.00142 0.00000 0.03024 0.02996 1.27114 A49 1.49532 0.00104 0.00000 0.01493 0.01513 1.51045 A50 2.05056 0.00169 0.00000 0.01540 0.01428 2.06484 A51 2.21351 0.00038 0.00000 0.00479 0.00458 2.21810 A52 2.07550 -0.00224 0.00000 -0.00959 -0.01055 2.06494 A53 2.22449 0.00160 0.00000 0.02865 0.02747 2.25195 A54 1.98099 0.00027 0.00000 -0.02376 -0.02397 1.95702 A55 0.90647 -0.00168 0.00000 -0.00790 -0.00741 0.89906 A56 0.99200 -0.00166 0.00000 -0.02780 -0.02742 0.96458 A57 1.97075 -0.00005 0.00000 0.00132 0.00074 1.97149 A58 1.78762 -0.00238 0.00000 -0.00825 -0.00751 1.78010 A59 0.82121 -0.00202 0.00000 -0.01364 -0.01331 0.80789 A60 0.99018 -0.00172 0.00000 -0.02699 -0.02656 0.96362 A61 0.86317 -0.00116 0.00000 -0.04931 -0.04869 0.81448 A62 1.55305 0.00078 0.00000 0.00576 0.00549 1.55853 A63 1.92872 -0.00211 0.00000 -0.04190 -0.04117 1.88755 A64 0.81498 -0.00176 0.00000 -0.01221 -0.01201 0.80297 A65 2.26603 -0.00116 0.00000 0.00454 0.00407 2.27010 A66 1.82932 -0.00291 0.00000 -0.01415 -0.01336 1.81596 A67 1.95452 0.00007 0.00000 0.00381 0.00320 1.95772 A68 1.96524 -0.00248 0.00000 -0.04736 -0.04657 1.91867 A69 1.54603 0.00073 0.00000 0.00700 0.00671 1.55274 A70 1.96143 0.00173 0.00000 -0.02408 -0.02403 1.93739 A71 2.36119 -0.00346 0.00000 0.04423 0.04260 2.40379 A72 1.95795 0.00153 0.00000 -0.02429 -0.02431 1.93364 A73 0.87413 -0.00151 0.00000 0.00191 0.00183 0.87597 A74 0.85229 -0.00120 0.00000 -0.01099 -0.01126 0.84103 A75 2.17370 0.00104 0.00000 0.01097 0.01057 2.18427 A76 0.75461 -0.00075 0.00000 -0.00365 -0.00376 0.75086 A77 2.09177 0.00101 0.00000 0.01041 0.00931 2.10108 A78 1.43602 0.00179 0.00000 0.02279 0.02293 1.45895 A79 1.25705 0.00137 0.00000 0.02894 0.02877 1.28582 A80 1.35995 0.00244 0.00000 0.01265 0.01304 1.37298 A81 1.94839 0.00115 0.00000 0.03537 0.03467 1.98306 A82 1.98770 0.00050 0.00000 -0.02433 -0.02452 1.96319 A83 2.21835 0.00097 0.00000 0.02893 0.02788 2.24622 A84 2.07493 -0.00185 0.00000 -0.00957 -0.01099 2.06394 D1 -3.10443 -0.00334 0.00000 -0.00934 -0.00883 -3.11326 D2 -0.03607 -0.00619 0.00000 -0.06209 -0.06140 -0.09747 D3 -0.97209 -0.00469 0.00000 -0.02896 -0.02882 -1.00091 D4 -1.23195 -0.00511 0.00000 -0.00815 -0.00782 -1.23977 D5 0.20739 0.00231 0.00000 0.08720 0.08763 0.29502 D6 -3.00744 -0.00054 0.00000 0.03445 0.03506 -2.97238 D7 2.33973 0.00096 0.00000 0.06758 0.06764 2.40737 D8 2.07986 0.00054 0.00000 0.08839 0.08864 2.16850 D9 -1.70022 0.00091 0.00000 0.01410 0.01395 -1.68626 D10 1.36814 -0.00194 0.00000 -0.03865 -0.03861 1.32953 D11 0.43213 -0.00044 0.00000 -0.00552 -0.00604 0.42609 D12 0.17226 -0.00086 0.00000 0.01529 0.01496 0.18722 D13 -2.83267 0.00241 0.00000 -0.05158 -0.05172 -2.88439 D14 2.95077 0.00271 0.00000 -0.06314 -0.06296 2.88782 D15 1.69343 0.00276 0.00000 -0.05335 -0.05328 1.64016 D16 -2.48045 0.00308 0.00000 -0.08695 -0.08651 -2.56696 D17 -2.26561 0.00096 0.00000 -0.04788 -0.04801 -2.31363 D18 -2.76536 0.00126 0.00000 -0.05944 -0.05925 -2.82461 D19 2.26049 0.00131 0.00000 -0.04966 -0.04957 2.21092 D20 -1.91340 0.00163 0.00000 -0.08326 -0.08280 -1.99620 D21 2.99561 0.00140 0.00000 -0.04287 -0.04258 2.95303 D22 2.49587 0.00170 0.00000 -0.05443 -0.05382 2.44205 D23 1.23853 0.00174 0.00000 -0.04464 -0.04414 1.19439 D24 -2.93536 0.00207 0.00000 -0.07824 -0.07737 -3.01272 D25 -2.02502 -0.00082 0.00000 -0.00821 -0.00786 -2.03288 D26 3.01658 0.00004 0.00000 -0.03700 -0.03785 2.97873 D27 0.04714 0.00613 0.00000 0.06520 0.06425 0.11139 D28 -1.35517 0.00129 0.00000 0.03664 0.03656 -1.31861 D29 -0.19800 -0.00280 0.00000 -0.08947 -0.09005 -0.28805 D30 3.11574 0.00328 0.00000 0.01273 0.01206 3.12780 D31 1.71344 -0.00156 0.00000 -0.01583 -0.01564 1.69780 D32 -2.35466 -0.00089 0.00000 -0.06438 -0.06461 -2.41926 D33 0.95908 0.00520 0.00000 0.03782 0.03750 0.99658 D34 -0.44322 0.00036 0.00000 0.00926 0.00981 -0.43341 D35 -2.11004 -0.00036 0.00000 -0.08244 -0.08273 -2.19277 D36 1.20370 0.00573 0.00000 0.01976 0.01938 1.22308 D37 -0.19861 0.00089 0.00000 -0.00880 -0.00831 -0.20692 D38 2.62323 -0.00124 0.00000 0.03115 0.03104 2.65426 D39 1.58807 -0.00119 0.00000 0.03654 0.03654 1.62461 D40 2.29263 -0.00266 0.00000 0.06823 0.06853 2.36116 D41 -1.36778 -0.00267 0.00000 0.02374 0.02328 -1.34451 D42 -2.40294 -0.00262 0.00000 0.02913 0.02878 -2.37416 D43 -1.69838 -0.00409 0.00000 0.06082 0.06077 -1.63761 D44 -1.88785 -0.00177 0.00000 0.02592 0.02580 -1.86206 D45 -2.92301 -0.00172 0.00000 0.03131 0.03130 -2.89171 D46 -2.21845 -0.00319 0.00000 0.06300 0.06329 -2.15516 D47 -2.27836 -0.00224 0.00000 0.04235 0.04247 -2.23589 D48 2.96967 -0.00220 0.00000 0.04773 0.04797 3.01764 D49 -2.60896 -0.00367 0.00000 0.07942 0.07996 -2.52899 D50 -1.11067 0.00095 0.00000 -0.00899 -0.00961 -1.12028 D51 2.53061 -0.00025 0.00000 0.03159 0.03144 2.56205 D52 -2.53190 0.00045 0.00000 -0.02635 -0.02633 -2.55823 D53 -3.12262 -0.00020 0.00000 -0.00009 -0.00014 -3.12276 D54 1.62120 0.00123 0.00000 -0.00650 -0.00672 1.61448 D55 2.84187 0.00194 0.00000 -0.06444 -0.06449 2.77739 D56 2.25116 0.00128 0.00000 -0.03817 -0.03831 2.21285 D57 -2.85513 -0.00174 0.00000 0.06759 0.06767 -2.78746 D58 -1.63446 -0.00103 0.00000 0.00965 0.00990 -1.62455 D59 -2.22517 -0.00169 0.00000 0.03592 0.03608 -2.18909 D60 2.40975 0.00233 0.00000 -0.03086 -0.03055 2.37920 D61 1.39784 0.00209 0.00000 -0.02962 -0.02918 1.36867 D62 1.74749 0.00341 0.00000 -0.06858 -0.06872 1.67877 D63 -1.59489 0.00129 0.00000 -0.03124 -0.03121 -1.62609 D64 -2.60679 0.00104 0.00000 -0.02999 -0.02984 -2.63663 D65 -2.25714 0.00236 0.00000 -0.06895 -0.06938 -2.32652 D66 2.91358 0.00172 0.00000 -0.02864 -0.02859 2.88499 D67 1.90168 0.00147 0.00000 -0.02739 -0.02723 1.87445 D68 2.25132 0.00279 0.00000 -0.06635 -0.06677 2.18455 D69 -2.99233 0.00230 0.00000 -0.04253 -0.04275 -3.03508 D70 2.27895 0.00205 0.00000 -0.04129 -0.04138 2.23757 D71 2.62860 0.00337 0.00000 -0.08025 -0.08092 2.54767 D72 2.82296 -0.00243 0.00000 0.05472 0.05485 2.87781 D73 -2.94940 -0.00287 0.00000 0.06383 0.06368 -2.88572 D74 2.48151 -0.00322 0.00000 0.08808 0.08743 2.56894 D75 -1.67050 -0.00295 0.00000 0.05182 0.05172 -1.61878 D76 -3.00811 -0.00158 0.00000 0.04721 0.04685 -2.96126 D77 -2.49729 -0.00203 0.00000 0.05631 0.05568 -2.44161 D78 2.93362 -0.00238 0.00000 0.08057 0.07943 3.01305 D79 -1.21839 -0.00210 0.00000 0.04431 0.04372 -1.17467 D80 2.22674 -0.00069 0.00000 0.05645 0.05662 2.28336 D81 2.73756 -0.00113 0.00000 0.06556 0.06545 2.80302 D82 1.88529 -0.00149 0.00000 0.08982 0.08920 1.97449 D83 -2.26672 -0.00121 0.00000 0.05356 0.05349 -2.21323 D84 -1.89243 -0.00097 0.00000 0.03074 0.03071 -1.86171 D85 -0.97732 0.00082 0.00000 0.01855 0.01808 -0.95924 D86 0.35972 0.00018 0.00000 -0.02315 -0.02259 0.33713 D87 -0.05326 0.00152 0.00000 -0.03076 -0.02902 -0.08228 D88 -1.76695 0.00100 0.00000 -0.00496 -0.00507 -1.77202 D89 1.28834 -0.00217 0.00000 -0.07510 -0.07664 1.21170 D90 -1.14998 -0.00374 0.00000 -0.08877 -0.08866 -1.23864 D91 -1.56296 -0.00240 0.00000 -0.09639 -0.09509 -1.65805 D92 3.00653 -0.00292 0.00000 -0.07058 -0.07113 2.93540 D93 -0.22137 -0.00609 0.00000 -0.14073 -0.14270 -0.36407 D94 2.06450 0.00249 0.00000 -0.01071 -0.01099 2.05351 D95 1.65152 0.00383 0.00000 -0.01833 -0.01742 1.63410 D96 -0.06217 0.00331 0.00000 0.00748 0.00653 -0.05564 D97 2.99311 0.00014 0.00000 -0.06267 -0.06503 2.92808 D98 -0.38571 0.00015 0.00000 0.02759 0.02718 -0.35853 D99 -2.04132 -0.00291 0.00000 0.00880 0.00919 -2.03213 D100 1.17298 0.00333 0.00000 0.09153 0.09145 1.26442 D101 0.02918 -0.00119 0.00000 0.03492 0.03333 0.06251 D102 -1.62643 -0.00424 0.00000 0.01613 0.01534 -1.61109 D103 1.58786 0.00200 0.00000 0.09886 0.09759 1.68546 D104 -1.32301 0.00256 0.00000 0.08186 0.08323 -1.23977 D105 -2.97862 -0.00049 0.00000 0.06307 0.06524 -2.91337 D106 0.23568 0.00575 0.00000 0.14581 0.14750 0.38318 D107 1.73240 -0.00060 0.00000 0.01182 0.01177 1.74417 D108 0.07679 -0.00365 0.00000 -0.00697 -0.00622 0.07057 D109 -2.99210 0.00259 0.00000 0.07576 0.07604 -2.91606 Item Value Threshold Converged? Maximum Force 0.006187 0.000450 NO RMS Force 0.002235 0.000300 NO Maximum Displacement 0.155552 0.001800 NO RMS Displacement 0.022995 0.001200 NO Predicted change in Energy=-3.009091D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148468 1.540681 -0.244364 2 1 0 -0.056125 1.186799 -1.243612 3 1 0 -0.274677 2.503124 -0.045102 4 6 0 1.115307 0.830659 0.449575 5 1 0 1.404064 1.050530 1.457228 6 6 0 1.554375 -0.289604 -0.239006 7 1 0 2.371802 -0.950190 -0.033120 8 1 0 1.174406 -0.394955 -1.244311 9 6 0 -1.620917 0.416400 0.297699 10 1 0 -1.561180 0.910067 1.239099 11 1 0 -2.296969 0.808921 -0.442805 12 6 0 -1.067877 -0.793098 -0.089582 13 1 0 -1.475011 -1.119918 -1.035996 14 6 0 -0.039387 -1.627323 0.317668 15 1 0 0.192271 -2.382421 -0.413728 16 1 0 0.430018 -1.688202 1.270453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079624 0.000000 3 H 1.070072 1.793574 0.000000 4 C 1.385807 2.089491 2.230225 0.000000 5 H 2.170757 3.073314 2.680521 1.071022 0.000000 6 C 2.307932 2.404727 3.344004 1.386331 2.166971 7 H 3.345486 3.453526 4.350790 2.232307 2.675917 8 H 2.408138 2.004034 3.454968 2.091619 3.072536 9 C 2.165309 2.327601 2.506849 2.771569 3.301081 10 H 2.349731 2.916441 2.417043 2.791637 2.976572 11 H 2.560276 2.409453 2.667988 3.527101 4.167270 12 C 2.636281 2.505078 3.390608 2.773728 3.449938 13 H 3.215766 2.716115 3.943236 3.566709 4.383615 14 C 3.222952 3.218254 4.153018 2.718896 3.248545 15 H 3.927001 3.672838 4.921634 3.452705 4.093174 16 H 3.577657 3.849998 4.449100 2.736443 2.912782 6 7 8 9 10 6 C 0.000000 7 H 1.070957 0.000000 8 H 1.079867 1.791375 0.000000 9 C 3.296813 4.233062 3.293921 0.000000 10 H 3.651122 4.532929 3.918398 1.064665 0.000000 11 H 4.010130 5.005970 3.760608 1.076785 1.838591 12 C 2.674330 3.443727 2.553380 1.385180 2.215742 13 H 3.240647 3.979012 2.754701 2.039682 3.050299 14 C 2.153940 2.528912 2.330623 2.584268 3.098909 15 H 2.503146 2.635622 2.367379 3.409865 4.080062 16 H 2.344935 2.452445 2.924147 3.095470 3.273661 11 12 13 14 15 11 H 0.000000 12 C 2.049853 0.000000 13 H 2.178970 1.080865 0.000000 14 C 3.407386 1.385488 2.037371 0.000000 15 H 4.047446 2.054019 2.181962 1.076466 0.000000 16 H 4.075209 2.212373 3.044961 1.063883 1.837098 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 -0.503294 -1.455957 -0.287194 2 1 0 -0.225016 -1.166949 -1.289503 3 1 0 -0.322035 -2.490633 -0.083122 4 6 0 -1.268287 -0.531121 0.405572 5 1 0 -1.596127 -0.669811 1.415708 6 6 0 -1.429711 0.657877 -0.288790 7 1 0 -2.063998 1.496212 -0.084284 8 1 0 -1.040741 0.663542 -1.296154 9 6 0 1.486678 -0.785397 0.240937 10 1 0 1.315250 -1.245144 1.185794 11 1 0 2.045185 -1.332568 -0.499427 12 6 0 1.237533 0.519215 -0.152306 13 1 0 1.706237 0.733712 -1.102346 14 6 0 0.440967 1.577817 0.253183 15 1 0 0.393205 2.362360 -0.482337 16 1 0 0.004722 1.754675 1.207258 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4892666 3.9496092 2.4153789 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 230.4736351956 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) = -231.574311070 A.U. after 13 cycles Convg = 0.4006D-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 -0.020003764 -0.012721245 -0.002539818 2 1 0.011714098 0.015878236 -0.000486211 3 1 0.006112634 0.001716354 0.010295783 4 6 0.016510855 0.015648118 -0.027542478 5 1 0.002025818 0.002040352 -0.000976773 6 6 -0.022227602 -0.017767728 -0.002664496 7 1 0.002175424 0.005288330 0.011130096 8 1 0.017446130 0.007138593 -0.000035397 9 6 0.031038247 -0.001676068 -0.011724786 10 1 -0.007054718 -0.009155692 0.008329634 11 1 -0.006848298 0.004899830 0.011065531 12 6 -0.035175340 -0.026984089 0.000339048 13 1 0.003117111 0.002920028 -0.002792794 14 6 0.011298620 0.027164541 -0.012852310 15 1 0.000209949 -0.009521965 0.011858727 16 1 -0.010339164 -0.004867594 0.008596243 ------------------------------------------------------------------- Cartesian Forces: Max 0.035175340 RMS 0.013444743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005398280 RMS 0.002118567 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 --- 0.00784 0.01943 0.02102 0.02496 0.03255 Eigenvalues --- 0.03354 0.03616 0.03714 0.03809 0.04027 Eigenvalues --- 0.04210 0.04254 0.04687 0.04743 0.05142 Eigenvalues --- 0.05281 0.05384 0.05673 0.05941 0.06202 Eigenvalues --- 0.06586 0.06667 0.06990 0.08590 0.08881 Eigenvalues --- 0.09615 0.09758 0.10901 0.25038 0.25156 Eigenvalues --- 0.26787 0.27261 0.28163 0.28677 0.29155 Eigenvalues --- 0.29701 0.31243 0.33042 0.33461 0.34725 Eigenvalues --- 0.36525 0.36526 Eigenvectors required to have negative eigenvalues: D106 D93 R17 R14 D103 1 -0.24994 0.23699 -0.20813 -0.16586 -0.15750 D100 D104 D91 D82 D89 1 -0.14993 -0.14728 0.14516 -0.13783 0.13752 RFO step: Lambda0=8.811973550D-03 Lambda=-1.80386034D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.207 Iteration 1 RMS(Cart)= 0.01931903 RMS(Int)= 0.00106851 Iteration 2 RMS(Cart)= 0.00062833 RMS(Int)= 0.00066410 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00066410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04019 -0.00253 0.00000 0.00013 0.00079 2.04098 R2 2.02214 -0.00049 0.00000 -0.00004 0.00026 2.02241 R3 2.61880 -0.00385 0.00000 0.00267 0.00322 2.62202 R4 4.09184 -0.00162 0.00000 -0.04546 -0.04479 4.04705 R5 4.44035 0.00162 0.00000 0.03669 0.03641 4.47676 R6 4.83822 -0.00007 0.00000 -0.01744 -0.01659 4.82163 R7 4.98185 0.00114 0.00000 0.01446 0.01283 4.99468 R8 4.39853 0.00137 0.00000 0.02182 0.02299 4.42152 R9 4.73391 0.00533 0.00000 0.08311 0.08202 4.81594 R10 4.73726 0.00136 0.00000 0.00123 0.00116 4.73842 R11 2.02394 0.00005 0.00000 -0.00082 -0.00082 2.02312 R12 2.61979 -0.00313 0.00000 0.00525 0.00591 2.62569 R13 5.23751 -0.00252 0.00000 0.00379 0.00418 5.24169 R14 5.27543 0.00035 0.00000 0.11366 0.11339 5.38883 R15 5.24159 0.00364 0.00000 0.04125 0.03999 5.28158 R16 5.13797 -0.00067 0.00000 0.02071 0.02110 5.15907 R17 5.17113 0.00220 0.00000 0.14710 0.14662 5.31774 R18 2.02382 -0.00009 0.00000 -0.00031 0.00009 2.02391 R19 2.04065 -0.00265 0.00000 0.00007 0.00084 2.04149 R20 5.05375 -0.00037 0.00000 -0.00701 -0.00885 5.04490 R21 4.07036 -0.00214 0.00000 -0.05778 -0.05711 4.01325 R22 4.73026 0.00083 0.00000 -0.01055 -0.00966 4.72060 R23 4.43129 0.00147 0.00000 0.03286 0.03260 4.46388 R24 4.77895 -0.00008 0.00000 -0.02268 -0.02291 4.75604 R25 4.82519 0.00408 0.00000 0.06794 0.06704 4.89223 R26 4.40424 0.00112 0.00000 0.01518 0.01651 4.42075 R27 2.01192 -0.00102 0.00000 0.00001 0.00082 2.01274 R28 2.03483 0.00010 0.00000 0.00159 0.00161 2.03644 R29 2.61761 -0.00260 0.00000 0.00431 0.00459 2.62220 R30 2.04254 0.00039 0.00000 0.00132 0.00132 2.04386 R31 2.61819 -0.00135 0.00000 0.00711 0.00735 2.62554 R32 2.03423 -0.00004 0.00000 0.00181 0.00194 2.03616 R33 2.01045 -0.00081 0.00000 0.00009 0.00101 2.01145 A1 1.97385 0.00057 0.00000 -0.01222 -0.01349 1.96036 A2 2.01279 0.00130 0.00000 -0.01423 -0.01548 1.99731 A3 1.93744 0.00151 0.00000 0.02720 0.02716 1.96459 A4 1.21704 0.00205 0.00000 0.02218 0.02276 1.23980 A5 2.26980 -0.00285 0.00000 0.00655 0.00546 2.27526 A6 1.40616 0.00121 0.00000 0.01718 0.01708 1.42324 A7 1.46440 0.00169 0.00000 0.02660 0.02635 1.49075 A8 2.21784 0.00100 0.00000 0.02270 0.02252 2.24036 A9 2.16368 0.00090 0.00000 0.01746 0.01688 2.18056 A10 0.76305 -0.00072 0.00000 -0.00300 -0.00331 0.75974 A11 0.91429 -0.00090 0.00000 0.00064 0.00064 0.91493 A12 0.81047 -0.00047 0.00000 -0.00419 -0.00422 0.80625 A13 2.15800 -0.00042 0.00000 0.00544 0.00505 2.16306 A14 1.96737 0.00047 0.00000 -0.01550 -0.01605 1.95133 A15 1.71388 -0.00079 0.00000 -0.01436 -0.01471 1.69917 A16 2.03433 -0.00169 0.00000 -0.01385 -0.01475 2.01958 A17 2.15054 -0.00032 0.00000 0.00335 0.00270 2.15324 A18 1.92667 -0.00008 0.00000 -0.00950 -0.00941 1.91726 A19 1.55736 -0.00017 0.00000 -0.00191 -0.00133 1.55603 A20 2.11211 0.00013 0.00000 -0.02908 -0.02878 2.08334 A21 1.92382 -0.00010 0.00000 -0.00981 -0.00974 1.91408 A22 1.54505 -0.00009 0.00000 -0.00011 0.00056 1.54561 A23 1.73622 -0.00147 0.00000 -0.02187 -0.02221 1.71401 A24 2.05681 -0.00228 0.00000 -0.02216 -0.02282 2.03399 A25 0.97996 -0.00126 0.00000 0.00628 0.00564 0.98559 A26 1.19353 -0.00206 0.00000 0.00975 0.00883 1.20236 A27 0.81893 -0.00087 0.00000 -0.00817 -0.00821 0.81072 A28 1.19422 -0.00197 0.00000 0.00995 0.00915 1.20337 A29 1.26741 -0.00303 0.00000 0.02128 0.02042 1.28782 A30 0.82622 -0.00088 0.00000 -0.00989 -0.00998 0.81624 A31 2.27141 -0.00292 0.00000 0.00636 0.00503 2.27644 A32 2.01506 0.00140 0.00000 -0.01566 -0.01732 1.99774 A33 2.13879 0.00158 0.00000 0.02816 0.02752 2.16631 A34 1.96857 0.00043 0.00000 -0.01311 -0.01451 1.95405 A35 2.24150 0.00087 0.00000 0.01903 0.01874 2.26024 A36 1.48374 0.00120 0.00000 0.02282 0.02238 1.50612 A37 1.44480 0.00062 0.00000 0.00703 0.00690 1.45169 A38 1.22599 0.00226 0.00000 0.02286 0.02357 1.24956 A39 1.95235 0.00176 0.00000 0.02959 0.02943 1.98178 A40 0.81335 -0.00012 0.00000 -0.00282 -0.00281 0.81054 A41 0.90409 -0.00050 0.00000 0.00489 0.00487 0.90896 A42 0.77468 -0.00073 0.00000 -0.00396 -0.00437 0.77031 A43 0.75672 -0.00068 0.00000 -0.00481 -0.00504 0.75167 A44 0.82727 -0.00063 0.00000 -0.00508 -0.00533 0.82194 A45 1.97614 0.00107 0.00000 0.03775 0.03693 2.01306 A46 1.41623 0.00136 0.00000 0.00475 0.00522 1.42145 A47 0.86702 -0.00131 0.00000 0.00143 0.00132 0.86835 A48 1.27114 0.00129 0.00000 0.03270 0.03255 1.30369 A49 1.51045 0.00094 0.00000 0.01763 0.01779 1.52824 A50 2.06484 0.00158 0.00000 0.02231 0.02130 2.08614 A51 2.21810 0.00051 0.00000 0.00647 0.00627 2.22437 A52 2.06494 -0.00179 0.00000 -0.01195 -0.01326 2.05168 A53 2.25195 0.00070 0.00000 0.01921 0.01745 2.26940 A54 1.95702 0.00041 0.00000 -0.01890 -0.01929 1.93773 A55 0.89906 -0.00121 0.00000 -0.00417 -0.00383 0.89522 A56 0.96458 -0.00089 0.00000 -0.02014 -0.01985 0.94473 A57 1.97149 0.00001 0.00000 0.00072 0.00015 1.97164 A58 1.78010 -0.00224 0.00000 -0.01363 -0.01306 1.76704 A59 0.80789 -0.00158 0.00000 -0.01297 -0.01277 0.79513 A60 0.96362 -0.00094 0.00000 -0.01869 -0.01839 0.94523 A61 0.81448 -0.00013 0.00000 -0.03450 -0.03398 0.78051 A62 1.55853 0.00064 0.00000 0.00614 0.00578 1.56432 A63 1.88755 -0.00150 0.00000 -0.04169 -0.04086 1.84669 A64 0.80297 -0.00134 0.00000 -0.01184 -0.01174 0.79123 A65 2.27010 -0.00103 0.00000 0.00142 0.00096 2.27106 A66 1.81596 -0.00257 0.00000 -0.01815 -0.01750 1.79846 A67 1.95772 0.00009 0.00000 0.00371 0.00311 1.96083 A68 1.91867 -0.00170 0.00000 -0.04547 -0.04460 1.87407 A69 1.55274 0.00059 0.00000 0.00773 0.00736 1.56010 A70 1.93739 0.00185 0.00000 -0.01988 -0.01974 1.91766 A71 2.40379 -0.00384 0.00000 0.03108 0.02838 2.43216 A72 1.93364 0.00168 0.00000 -0.02033 -0.02020 1.91343 A73 0.87597 -0.00122 0.00000 0.00191 0.00177 0.87774 A74 0.84103 -0.00072 0.00000 -0.00697 -0.00729 0.83374 A75 2.18427 0.00116 0.00000 0.01367 0.01324 2.19751 A76 0.75086 -0.00049 0.00000 -0.00202 -0.00229 0.74857 A77 2.10108 0.00106 0.00000 0.01939 0.01830 2.11938 A78 1.45895 0.00160 0.00000 0.02790 0.02807 1.48702 A79 1.28582 0.00134 0.00000 0.03198 0.03191 1.31773 A80 1.37298 0.00208 0.00000 0.01163 0.01217 1.38515 A81 1.98306 0.00122 0.00000 0.04188 0.04092 2.02398 A82 1.96319 0.00060 0.00000 -0.02125 -0.02167 1.94151 A83 2.24622 0.00014 0.00000 0.02065 0.01883 2.26505 A84 2.06394 -0.00146 0.00000 -0.01267 -0.01465 2.04929 D1 -3.11326 -0.00297 0.00000 -0.01297 -0.01262 -3.12588 D2 -0.09747 -0.00527 0.00000 -0.07066 -0.07028 -0.16775 D3 -1.00091 -0.00403 0.00000 -0.03531 -0.03531 -1.03622 D4 -1.23977 -0.00484 0.00000 -0.02096 -0.02075 -1.26052 D5 0.29502 0.00161 0.00000 0.08678 0.08688 0.38190 D6 -2.97238 -0.00069 0.00000 0.02909 0.02922 -2.94316 D7 2.40737 0.00055 0.00000 0.06444 0.06419 2.47156 D8 2.16850 -0.00026 0.00000 0.07879 0.07875 2.24725 D9 -1.68626 0.00076 0.00000 0.01300 0.01290 -1.67336 D10 1.32953 -0.00153 0.00000 -0.04469 -0.04476 1.28477 D11 0.42609 -0.00029 0.00000 -0.00934 -0.00979 0.41630 D12 0.18722 -0.00111 0.00000 0.00502 0.00477 0.19199 D13 -2.88439 0.00294 0.00000 -0.03183 -0.03203 -2.91642 D14 2.88782 0.00337 0.00000 -0.03852 -0.03834 2.84948 D15 1.64016 0.00316 0.00000 -0.03499 -0.03492 1.60524 D16 -2.56696 0.00382 0.00000 -0.06697 -0.06637 -2.63333 D17 -2.31363 0.00148 0.00000 -0.03963 -0.03986 -2.35349 D18 -2.82461 0.00191 0.00000 -0.04632 -0.04617 -2.87078 D19 2.21092 0.00170 0.00000 -0.04279 -0.04275 2.16817 D20 -1.99620 0.00236 0.00000 -0.07477 -0.07420 -2.07040 D21 2.95303 0.00176 0.00000 -0.03631 -0.03607 2.91696 D22 2.44205 0.00219 0.00000 -0.04300 -0.04238 2.39967 D23 1.19439 0.00199 0.00000 -0.03947 -0.03897 1.15542 D24 -3.01272 0.00264 0.00000 -0.07144 -0.07042 -3.08314 D25 -2.03288 -0.00054 0.00000 -0.00029 -0.00011 -2.03299 D26 2.97873 0.00015 0.00000 -0.03501 -0.03527 2.94346 D27 0.11139 0.00520 0.00000 0.07471 0.07413 0.18552 D28 -1.31861 0.00096 0.00000 0.04421 0.04432 -1.27429 D29 -0.28805 -0.00214 0.00000 -0.09223 -0.09234 -0.38039 D30 3.12780 0.00290 0.00000 0.01749 0.01705 -3.13833 D31 1.69780 -0.00134 0.00000 -0.01302 -0.01276 1.68505 D32 -2.41926 -0.00055 0.00000 -0.06234 -0.06223 -2.48150 D33 0.99658 0.00450 0.00000 0.04738 0.04716 1.04375 D34 -0.43341 0.00026 0.00000 0.01688 0.01735 -0.41606 D35 -2.19277 0.00035 0.00000 -0.07270 -0.07276 -2.26553 D36 1.22308 0.00540 0.00000 0.03701 0.03664 1.25972 D37 -0.20692 0.00115 0.00000 0.00651 0.00683 -0.20009 D38 2.65426 -0.00155 0.00000 0.01946 0.01942 2.67369 D39 1.62461 -0.00159 0.00000 0.02491 0.02508 1.64969 D40 2.36116 -0.00306 0.00000 0.05735 0.05769 2.41885 D41 -1.34451 -0.00291 0.00000 0.00441 0.00412 -1.34039 D42 -2.37416 -0.00295 0.00000 0.00986 0.00978 -2.36438 D43 -1.63761 -0.00442 0.00000 0.04230 0.04239 -1.59523 D44 -1.86206 -0.00193 0.00000 0.01474 0.01457 -1.84748 D45 -2.89171 -0.00197 0.00000 0.02019 0.02023 -2.87148 D46 -2.15516 -0.00344 0.00000 0.05263 0.05284 -2.10232 D47 -2.23589 -0.00254 0.00000 0.02817 0.02831 -2.20758 D48 3.01764 -0.00258 0.00000 0.03362 0.03397 3.05161 D49 -2.52899 -0.00405 0.00000 0.06606 0.06657 -2.46242 D50 -1.12028 0.00121 0.00000 -0.00454 -0.00520 -1.12548 D51 2.56205 -0.00076 0.00000 0.02054 0.02036 2.58241 D52 -2.55823 0.00088 0.00000 -0.01634 -0.01624 -2.57446 D53 -3.12276 -0.00023 0.00000 -0.00146 -0.00150 -3.12426 D54 1.61448 0.00102 0.00000 -0.01022 -0.01055 1.60393 D55 2.77739 0.00265 0.00000 -0.04710 -0.04715 2.73024 D56 2.21285 0.00155 0.00000 -0.03222 -0.03241 2.18044 D57 -2.78746 -0.00240 0.00000 0.05247 0.05258 -2.73488 D58 -1.62455 -0.00077 0.00000 0.01559 0.01598 -1.60857 D59 -2.18909 -0.00187 0.00000 0.03047 0.03072 -2.15837 D60 2.37920 0.00265 0.00000 -0.01224 -0.01212 2.36708 D61 1.36867 0.00238 0.00000 -0.01133 -0.01097 1.35770 D62 1.67877 0.00371 0.00000 -0.05561 -0.05586 1.62291 D63 -1.62609 0.00162 0.00000 -0.01950 -0.01965 -1.64574 D64 -2.63663 0.00136 0.00000 -0.01859 -0.01850 -2.65513 D65 -2.32652 0.00269 0.00000 -0.06287 -0.06339 -2.38991 D66 2.88499 0.00197 0.00000 -0.01533 -0.01536 2.86963 D67 1.87445 0.00170 0.00000 -0.01441 -0.01421 1.86024 D68 2.18455 0.00303 0.00000 -0.05869 -0.05910 2.12546 D69 -3.03508 0.00264 0.00000 -0.02616 -0.02645 -3.06153 D70 2.23757 0.00237 0.00000 -0.02524 -0.02531 2.21226 D71 2.54767 0.00370 0.00000 -0.06952 -0.07019 2.47748 D72 2.87781 -0.00303 0.00000 0.03476 0.03492 2.91273 D73 -2.88572 -0.00358 0.00000 0.03875 0.03863 -2.84709 D74 2.56894 -0.00406 0.00000 0.06508 0.06443 2.63337 D75 -1.61878 -0.00338 0.00000 0.03199 0.03192 -1.58686 D76 -2.96126 -0.00197 0.00000 0.04326 0.04286 -2.91840 D77 -2.44161 -0.00252 0.00000 0.04726 0.04657 -2.39504 D78 3.01305 -0.00300 0.00000 0.07359 0.07238 3.08543 D79 -1.17467 -0.00232 0.00000 0.04050 0.03986 -1.13481 D80 2.28336 -0.00130 0.00000 0.05098 0.05120 2.33456 D81 2.80302 -0.00184 0.00000 0.05497 0.05491 2.85792 D82 1.97449 -0.00233 0.00000 0.08130 0.08071 2.05520 D83 -2.21323 -0.00164 0.00000 0.04821 0.04820 -2.16503 D84 -1.86171 -0.00131 0.00000 0.02994 0.02994 -1.83177 D85 -0.95924 0.00062 0.00000 0.01303 0.01265 -0.94659 D86 0.33713 0.00044 0.00000 -0.02429 -0.02376 0.31337 D87 -0.08228 0.00161 0.00000 -0.02638 -0.02513 -0.10741 D88 -1.77202 0.00090 0.00000 -0.00752 -0.00757 -1.77958 D89 1.21170 -0.00164 0.00000 -0.09634 -0.09745 1.11425 D90 -1.23864 -0.00303 0.00000 -0.09853 -0.09845 -1.33709 D91 -1.65805 -0.00186 0.00000 -0.10063 -0.09982 -1.75787 D92 2.93540 -0.00257 0.00000 -0.08177 -0.08226 2.85314 D93 -0.36407 -0.00511 0.00000 -0.17058 -0.17214 -0.53621 D94 2.05351 0.00262 0.00000 -0.00296 -0.00328 2.05024 D95 1.63410 0.00379 0.00000 -0.00506 -0.00465 1.62945 D96 -0.05564 0.00308 0.00000 0.01380 0.01292 -0.04272 D97 2.92808 0.00054 0.00000 -0.07501 -0.07697 2.85111 D98 -0.35853 -0.00016 0.00000 0.03136 0.03095 -0.32758 D99 -2.03213 -0.00305 0.00000 0.00058 0.00103 -2.03109 D100 1.26442 0.00273 0.00000 0.10614 0.10613 1.37055 D101 0.06251 -0.00134 0.00000 0.03299 0.03183 0.09433 D102 -1.61109 -0.00424 0.00000 0.00221 0.00191 -1.60919 D103 1.68546 0.00155 0.00000 0.10777 0.10701 1.79246 D104 -1.23977 0.00191 0.00000 0.10360 0.10466 -1.13511 D105 -2.91337 -0.00099 0.00000 0.07282 0.07474 -2.83863 D106 0.38318 0.00480 0.00000 0.17839 0.17984 0.56302 D107 1.74417 -0.00062 0.00000 0.01494 0.01493 1.75910 D108 0.07057 -0.00351 0.00000 -0.01584 -0.01499 0.05559 D109 -2.91606 0.00227 0.00000 0.08972 0.09011 -2.82595 Item Value Threshold Converged? Maximum Force 0.005398 0.000450 NO RMS Force 0.002119 0.000300 NO Maximum Displacement 0.143604 0.001800 NO RMS Displacement 0.019442 0.001200 NO Predicted change in Energy=-1.507847D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144279 1.536127 -0.237760 2 1 0 -0.020810 1.185470 -1.245865 3 1 0 -0.262327 2.512685 -0.075406 4 6 0 1.126657 0.844920 0.456762 5 1 0 1.403552 1.056007 1.469148 6 6 0 1.539245 -0.291942 -0.227276 7 1 0 2.373231 -0.941557 -0.055455 8 1 0 1.177817 -0.358618 -1.243149 9 6 0 -1.611480 0.431957 0.295723 10 1 0 -1.616059 0.940616 1.231500 11 1 0 -2.283878 0.786985 -0.467915 12 6 0 -1.075215 -0.801039 -0.047208 13 1 0 -1.494566 -1.136047 -0.986193 14 6 0 -0.019512 -1.628788 0.314306 15 1 0 0.171507 -2.371109 -0.442964 16 1 0 0.446125 -1.764194 1.261845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080042 0.000000 3 H 1.070212 1.786003 0.000000 4 C 1.387514 2.081248 2.234708 0.000000 5 H 2.174815 3.068691 2.698650 1.070586 0.000000 6 C 2.299539 2.377823 3.336864 1.389457 2.170998 7 H 3.337721 3.416541 4.344923 2.237814 2.693502 8 H 2.380980 1.954718 3.417898 2.083463 3.067357 9 C 2.141608 2.339766 2.507465 2.773782 3.294963 10 H 2.368997 2.956706 2.451937 2.851643 3.031145 11 H 2.551495 2.425999 2.686777 3.534138 4.173934 12 C 2.643070 2.548483 3.412089 2.794890 3.448513 13 H 3.222806 2.762033 3.957423 3.588476 4.385531 14 C 3.216876 3.217792 4.166850 2.730060 3.250676 15 H 3.912715 3.651149 4.916783 3.473422 4.113299 16 H 3.637587 3.899635 4.536721 2.814029 2.985494 6 7 8 9 10 6 C 0.000000 7 H 1.071006 0.000000 8 H 1.080313 1.783101 0.000000 9 C 3.274848 4.229396 3.282273 0.000000 10 H 3.688248 4.594917 3.951916 1.065098 0.000000 11 H 3.979731 4.984641 3.727831 1.077639 1.832374 12 C 2.669646 3.451318 2.588854 1.387610 2.227323 13 H 3.239210 3.982958 2.795005 2.028697 3.040634 14 C 2.123721 2.516790 2.339358 2.604108 3.161020 15 H 2.498032 2.653558 2.388111 3.403216 4.119071 16 H 2.362185 2.475025 2.964121 3.160729 3.401400 11 12 13 14 15 11 H 0.000000 12 C 2.039529 0.000000 13 H 2.142353 1.081562 0.000000 14 C 3.402232 1.389378 2.027283 0.000000 15 H 4.000387 2.043541 2.143892 1.077490 0.000000 16 H 4.117462 2.226154 3.035542 1.064416 1.830336 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 -0.566213 -1.426590 -0.282808 2 1 0 -0.315787 -1.145393 -1.295085 3 1 0 -0.454537 -2.477395 -0.113423 4 6 0 -1.304372 -0.478092 0.410495 5 1 0 -1.621990 -0.593545 1.426342 6 6 0 -1.380098 0.724100 -0.282030 7 1 0 -1.992120 1.586370 -0.111815 8 1 0 -1.022798 0.676976 -1.300456 9 6 0 1.436153 -0.866694 0.230543 10 1 0 1.302550 -1.348358 1.171066 11 1 0 1.972857 -1.404932 -0.533364 12 6 0 1.272122 0.465552 -0.121131 13 1 0 1.762262 0.659558 -1.065536 14 6 0 0.500093 1.563349 0.238291 15 1 0 0.523280 2.323572 -0.524932 16 1 0 0.100177 1.833397 1.187039 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4764043 3.9619721 2.4095137 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 230.3498878082 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) = -231.574690136 A.U. after 12 cycles Convg = 0.6022D-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 -0.015937656 -0.009858419 -0.005717768 2 1 0.008504810 0.014706372 0.000729276 3 1 0.004741073 0.001322857 0.012324460 4 6 0.009419875 0.010195819 -0.024807187 5 1 0.002712993 0.002746514 -0.001080733 6 6 -0.018781956 -0.016357594 -0.006152865 7 1 0.001838663 0.004390323 0.012980651 8 1 0.015602515 0.004330542 0.001130883 9 6 0.027219721 -0.004173014 -0.008807902 10 1 -0.003457601 -0.008099163 0.007670197 11 1 -0.006787522 0.006034438 0.011120174 12 6 -0.031048773 -0.022546758 -0.006176072 13 1 0.003358713 0.003103911 -0.002918389 14 6 0.009649114 0.025278888 -0.010282073 15 1 0.001633315 -0.009486428 0.011873920 16 1 -0.008667285 -0.001588288 0.008113428 ------------------------------------------------------------------- Cartesian Forces: Max 0.031048773 RMS 0.011831706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004864124 RMS 0.002031086 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 --- 0.00705 0.01928 0.02023 0.02421 0.03230 Eigenvalues --- 0.03340 0.03621 0.03657 0.03785 0.04104 Eigenvalues --- 0.04200 0.04262 0.04673 0.04709 0.05175 Eigenvalues --- 0.05331 0.05417 0.05619 0.05945 0.06323 Eigenvalues --- 0.06738 0.06753 0.07073 0.08715 0.08949 Eigenvalues --- 0.09625 0.09772 0.11016 0.24649 0.25040 Eigenvalues --- 0.26474 0.27195 0.28074 0.28349 0.29005 Eigenvalues --- 0.29465 0.31058 0.33028 0.33637 0.35034 Eigenvalues --- 0.36525 0.36526 Eigenvectors required to have negative eigenvalues: D106 D93 R17 D104 D103 1 -0.30318 0.28124 -0.20371 -0.18169 -0.17683 D100 D89 D91 D109 R14 1 -0.17611 0.17011 0.15229 -0.15167 -0.15083 RFO step: Lambda0=7.974974787D-03 Lambda=-1.75955785D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.211 Iteration 1 RMS(Cart)= 0.01649432 RMS(Int)= 0.00084369 Iteration 2 RMS(Cart)= 0.00047435 RMS(Int)= 0.00060707 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00060707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04098 -0.00183 0.00000 0.00018 0.00064 2.04162 R2 2.02241 -0.00030 0.00000 0.00060 0.00081 2.02322 R3 2.62202 -0.00351 0.00000 0.00176 0.00202 2.62404 R4 4.04705 -0.00148 0.00000 -0.05378 -0.05342 3.99363 R5 4.47676 0.00109 0.00000 0.03329 0.03304 4.50979 R6 4.82163 -0.00019 0.00000 -0.02652 -0.02607 4.79556 R7 4.99468 0.00129 0.00000 0.01828 0.01738 5.01206 R8 4.42152 0.00070 0.00000 0.01206 0.01257 4.43409 R9 4.81594 0.00455 0.00000 0.09455 0.09391 4.90985 R10 4.73842 0.00115 0.00000 -0.00475 -0.00459 4.73383 R11 2.02312 0.00022 0.00000 0.00010 0.00010 2.02321 R12 2.62569 -0.00227 0.00000 0.00704 0.00751 2.63320 R13 5.24169 -0.00261 0.00000 -0.01053 -0.01049 5.23119 R14 5.38883 -0.00089 0.00000 0.09828 0.09812 5.48694 R15 5.28158 0.00325 0.00000 0.03871 0.03817 5.31974 R16 5.15907 -0.00115 0.00000 0.00286 0.00283 5.16189 R17 5.31774 0.00076 0.00000 0.13707 0.13655 5.45429 R18 2.02391 0.00014 0.00000 0.00032 0.00064 2.02454 R19 2.04149 -0.00191 0.00000 0.00016 0.00082 2.04232 R20 5.04490 0.00021 0.00000 -0.00724 -0.00858 5.03632 R21 4.01325 -0.00241 0.00000 -0.07844 -0.07816 3.93509 R22 4.72060 0.00019 0.00000 -0.02822 -0.02771 4.69289 R23 4.46388 0.00087 0.00000 0.02444 0.02410 4.48798 R24 4.75604 -0.00025 0.00000 -0.03746 -0.03738 4.71866 R25 4.89223 0.00371 0.00000 0.08168 0.08110 4.97332 R26 4.42075 0.00024 0.00000 -0.00137 -0.00074 4.42001 R27 2.01274 -0.00080 0.00000 0.00132 0.00224 2.01499 R28 2.03644 0.00012 0.00000 0.00139 0.00147 2.03791 R29 2.62220 -0.00180 0.00000 0.00471 0.00528 2.62748 R30 2.04386 0.00027 0.00000 0.00083 0.00083 2.04469 R31 2.62554 0.00003 0.00000 0.01003 0.01066 2.63621 R32 2.03616 0.00020 0.00000 0.00168 0.00185 2.03801 R33 2.01145 -0.00060 0.00000 0.00153 0.00275 2.01421 A1 1.96036 0.00047 0.00000 -0.01161 -0.01295 1.94741 A2 1.99731 0.00141 0.00000 -0.00851 -0.00959 1.98772 A3 1.96459 0.00110 0.00000 0.02558 0.02530 1.98990 A4 1.23980 0.00154 0.00000 0.02038 0.02080 1.26060 A5 2.27526 -0.00290 0.00000 -0.00545 -0.00626 2.26900 A6 1.42324 0.00113 0.00000 0.01660 0.01690 1.44013 A7 1.49075 0.00150 0.00000 0.02916 0.02914 1.51989 A8 2.24036 0.00095 0.00000 0.02350 0.02352 2.26389 A9 2.18056 0.00079 0.00000 0.01539 0.01499 2.19555 A10 0.75974 -0.00053 0.00000 -0.00238 -0.00271 0.75703 A11 0.91493 -0.00082 0.00000 -0.00195 -0.00205 0.91288 A12 0.80625 -0.00031 0.00000 -0.00261 -0.00263 0.80361 A13 2.16306 -0.00060 0.00000 -0.00109 -0.00145 2.16161 A14 1.95133 0.00081 0.00000 -0.00572 -0.00645 1.94488 A15 1.69917 -0.00028 0.00000 -0.01052 -0.01076 1.68841 A16 2.01958 -0.00117 0.00000 -0.01404 -0.01469 2.00489 A17 2.15324 -0.00050 0.00000 -0.00322 -0.00381 2.14944 A18 1.91726 -0.00012 0.00000 -0.01073 -0.01083 1.90643 A19 1.55603 -0.00034 0.00000 -0.00464 -0.00433 1.55169 A20 2.08334 0.00033 0.00000 -0.02828 -0.02829 2.05505 A21 1.91408 -0.00010 0.00000 -0.00943 -0.00954 1.90455 A22 1.54561 -0.00026 0.00000 -0.00061 -0.00018 1.54543 A23 1.71401 -0.00096 0.00000 -0.01955 -0.01986 1.69416 A24 2.03399 -0.00176 0.00000 -0.02364 -0.02411 2.00987 A25 0.98559 -0.00080 0.00000 0.00670 0.00622 0.99182 A26 1.20236 -0.00168 0.00000 0.00610 0.00538 1.20774 A27 0.81072 -0.00066 0.00000 -0.00864 -0.00874 0.80198 A28 1.20337 -0.00155 0.00000 0.00719 0.00659 1.20997 A29 1.28782 -0.00279 0.00000 0.01258 0.01196 1.29979 A30 0.81624 -0.00055 0.00000 -0.01048 -0.01065 0.80559 A31 2.27644 -0.00300 0.00000 -0.00702 -0.00831 2.26813 A32 1.99774 0.00132 0.00000 -0.01164 -0.01328 1.98446 A33 2.16631 0.00142 0.00000 0.02881 0.02825 2.19456 A34 1.95405 0.00044 0.00000 -0.01326 -0.01496 1.93909 A35 2.26024 0.00109 0.00000 0.02223 0.02221 2.28245 A36 1.50612 0.00115 0.00000 0.02764 0.02752 1.53364 A37 1.45169 0.00075 0.00000 0.00640 0.00681 1.45851 A38 1.24956 0.00179 0.00000 0.02146 0.02210 1.27165 A39 1.98178 0.00144 0.00000 0.03001 0.02949 2.01127 A40 0.81054 0.00019 0.00000 -0.00041 -0.00038 0.81016 A41 0.90896 -0.00036 0.00000 0.00368 0.00357 0.91253 A42 0.77031 -0.00044 0.00000 -0.00231 -0.00280 0.76751 A43 0.75167 -0.00046 0.00000 -0.00325 -0.00355 0.74812 A44 0.82194 -0.00034 0.00000 -0.00127 -0.00150 0.82045 A45 2.01306 0.00094 0.00000 0.04013 0.03945 2.05251 A46 1.42145 0.00108 0.00000 0.00313 0.00355 1.42500 A47 0.86835 -0.00119 0.00000 0.00087 0.00077 0.86912 A48 1.30369 0.00109 0.00000 0.03344 0.03355 1.33723 A49 1.52824 0.00079 0.00000 0.01871 0.01877 1.54701 A50 2.08614 0.00148 0.00000 0.02856 0.02791 2.11405 A51 2.22437 0.00051 0.00000 0.00734 0.00716 2.23153 A52 2.05168 -0.00139 0.00000 -0.01445 -0.01598 2.03570 A53 2.26940 0.00000 0.00000 0.00771 0.00527 2.27467 A54 1.93773 0.00044 0.00000 -0.01428 -0.01470 1.92303 A55 0.89522 -0.00094 0.00000 -0.00125 -0.00116 0.89406 A56 0.94473 -0.00036 0.00000 -0.01298 -0.01294 0.93179 A57 1.97164 0.00013 0.00000 0.00033 -0.00017 1.97148 A58 1.76704 -0.00224 0.00000 -0.01994 -0.01978 1.74726 A59 0.79513 -0.00123 0.00000 -0.01181 -0.01178 0.78335 A60 0.94523 -0.00041 0.00000 -0.01083 -0.01079 0.93444 A61 0.78051 0.00056 0.00000 -0.02037 -0.02013 0.76038 A62 1.56432 0.00056 0.00000 0.00610 0.00577 1.57009 A63 1.84669 -0.00113 0.00000 -0.04147 -0.04099 1.80569 A64 0.79123 -0.00097 0.00000 -0.01086 -0.01092 0.78031 A65 2.27106 -0.00087 0.00000 -0.00077 -0.00122 2.26984 A66 1.79846 -0.00231 0.00000 -0.02162 -0.02137 1.77708 A67 1.96083 0.00015 0.00000 0.00387 0.00332 1.96415 A68 1.87407 -0.00110 0.00000 -0.04204 -0.04159 1.83248 A69 1.56010 0.00048 0.00000 0.00810 0.00779 1.56789 A70 1.91766 0.00196 0.00000 -0.01498 -0.01486 1.90280 A71 2.43216 -0.00416 0.00000 0.01436 0.01071 2.44287 A72 1.91343 0.00182 0.00000 -0.01568 -0.01549 1.89795 A73 0.87774 -0.00094 0.00000 0.00260 0.00245 0.88019 A74 0.83374 -0.00030 0.00000 -0.00218 -0.00249 0.83125 A75 2.19751 0.00118 0.00000 0.01544 0.01501 2.21252 A76 0.74857 -0.00022 0.00000 0.00060 0.00023 0.74880 A77 2.11938 0.00113 0.00000 0.02901 0.02815 2.14753 A78 1.48702 0.00134 0.00000 0.03146 0.03160 1.51862 A79 1.31773 0.00132 0.00000 0.03445 0.03468 1.35241 A80 1.38515 0.00168 0.00000 0.00958 0.01019 1.39534 A81 2.02398 0.00130 0.00000 0.04773 0.04677 2.07074 A82 1.94151 0.00064 0.00000 -0.01885 -0.01941 1.92210 A83 2.26505 -0.00063 0.00000 0.00916 0.00622 2.27127 A84 2.04929 -0.00110 0.00000 -0.01647 -0.01901 2.03028 D1 -3.12588 -0.00257 0.00000 -0.01485 -0.01462 -3.14050 D2 -0.16775 -0.00429 0.00000 -0.07378 -0.07367 -0.24142 D3 -1.03622 -0.00327 0.00000 -0.03679 -0.03688 -1.07310 D4 -1.26052 -0.00435 0.00000 -0.02841 -0.02822 -1.28874 D5 0.38190 0.00077 0.00000 0.07768 0.07754 0.45944 D6 -2.94316 -0.00095 0.00000 0.01876 0.01849 -2.92467 D7 2.47156 0.00007 0.00000 0.05574 0.05528 2.52684 D8 2.24725 -0.00101 0.00000 0.06413 0.06394 2.31120 D9 -1.67336 0.00060 0.00000 0.01139 0.01131 -1.66205 D10 1.28477 -0.00111 0.00000 -0.04753 -0.04773 1.23703 D11 0.41630 -0.00010 0.00000 -0.01054 -0.01094 0.40535 D12 0.19199 -0.00118 0.00000 -0.00216 -0.00228 0.18971 D13 -2.91642 0.00324 0.00000 -0.01130 -0.01149 -2.92791 D14 2.84948 0.00372 0.00000 -0.01361 -0.01341 2.83607 D15 1.60524 0.00340 0.00000 -0.01578 -0.01565 1.58959 D16 -2.63333 0.00430 0.00000 -0.04554 -0.04495 -2.67828 D17 -2.35349 0.00185 0.00000 -0.03043 -0.03084 -2.38432 D18 -2.87078 0.00233 0.00000 -0.03274 -0.03276 -2.90353 D19 2.16817 0.00201 0.00000 -0.03491 -0.03499 2.13317 D20 -2.07040 0.00291 0.00000 -0.06467 -0.06429 -2.13469 D21 2.91696 0.00197 0.00000 -0.02913 -0.02913 2.88782 D22 2.39967 0.00245 0.00000 -0.03144 -0.03105 2.36861 D23 1.15542 0.00213 0.00000 -0.03361 -0.03329 1.12213 D24 -3.08314 0.00303 0.00000 -0.06337 -0.06259 3.13745 D25 -2.03299 -0.00033 0.00000 0.00575 0.00576 -2.02723 D26 2.94346 0.00031 0.00000 -0.03023 -0.02989 2.91357 D27 0.18552 0.00423 0.00000 0.08016 0.07994 0.26546 D28 -1.27429 0.00059 0.00000 0.04930 0.04965 -1.22464 D29 -0.38039 -0.00140 0.00000 -0.08850 -0.08816 -0.46854 D30 -3.13833 0.00251 0.00000 0.02189 0.02167 -3.11666 D31 1.68505 -0.00113 0.00000 -0.00897 -0.00862 1.67643 D32 -2.48150 -0.00016 0.00000 -0.05598 -0.05555 -2.53705 D33 1.04375 0.00375 0.00000 0.05440 0.05427 1.09802 D34 -0.41606 0.00011 0.00000 0.02354 0.02399 -0.39207 D35 -2.26553 0.00095 0.00000 -0.05938 -0.05926 -2.32478 D36 1.25972 0.00486 0.00000 0.05100 0.05057 1.31029 D37 -0.20009 0.00122 0.00000 0.02014 0.02028 -0.17981 D38 2.67369 -0.00171 0.00000 0.00887 0.00892 2.68261 D39 1.64969 -0.00188 0.00000 0.01348 0.01381 1.66350 D40 2.41885 -0.00337 0.00000 0.04481 0.04512 2.46397 D41 -1.34039 -0.00292 0.00000 -0.01175 -0.01184 -1.35223 D42 -2.36438 -0.00309 0.00000 -0.00714 -0.00695 -2.37133 D43 -1.59523 -0.00458 0.00000 0.02419 0.02436 -1.57086 D44 -1.84748 -0.00196 0.00000 0.00544 0.00527 -1.84222 D45 -2.87148 -0.00213 0.00000 0.01005 0.01016 -2.86132 D46 -2.10232 -0.00361 0.00000 0.04138 0.04147 -2.06085 D47 -2.20758 -0.00269 0.00000 0.01567 0.01584 -2.19174 D48 3.05161 -0.00285 0.00000 0.02028 0.02073 3.07234 D49 -2.46242 -0.00434 0.00000 0.05161 0.05205 -2.41038 D50 -1.12548 0.00138 0.00000 -0.00028 -0.00090 -1.12638 D51 2.58241 -0.00108 0.00000 0.01020 0.01005 2.59247 D52 -2.57446 0.00115 0.00000 -0.00697 -0.00686 -2.58132 D53 -3.12426 -0.00026 0.00000 -0.00298 -0.00300 -3.12725 D54 1.60393 0.00095 0.00000 -0.01269 -0.01313 1.59080 D55 2.73024 0.00318 0.00000 -0.02986 -0.03005 2.70019 D56 2.18044 0.00176 0.00000 -0.02587 -0.02618 2.15426 D57 -2.73488 -0.00282 0.00000 0.03838 0.03866 -2.69622 D58 -1.60857 -0.00059 0.00000 0.02121 0.02174 -1.58683 D59 -2.15837 -0.00200 0.00000 0.02520 0.02561 -2.13276 D60 2.36708 0.00276 0.00000 0.00387 0.00380 2.37089 D61 1.35770 0.00242 0.00000 0.00356 0.00382 1.36152 D62 1.62291 0.00384 0.00000 -0.04446 -0.04471 1.57820 D63 -1.64574 0.00184 0.00000 -0.00788 -0.00823 -1.65397 D64 -2.65513 0.00151 0.00000 -0.00819 -0.00820 -2.66334 D65 -2.38991 0.00293 0.00000 -0.05621 -0.05674 -2.44665 D66 2.86963 0.00211 0.00000 -0.00203 -0.00219 2.86744 D67 1.86024 0.00177 0.00000 -0.00234 -0.00217 1.85807 D68 2.12546 0.00319 0.00000 -0.05036 -0.05070 2.07476 D69 -3.06153 0.00285 0.00000 -0.00977 -0.01019 -3.07172 D70 2.21226 0.00252 0.00000 -0.01008 -0.01017 2.20210 D71 2.47748 0.00393 0.00000 -0.05810 -0.05870 2.41878 D72 2.91273 -0.00347 0.00000 0.01445 0.01458 2.92731 D73 -2.84709 -0.00401 0.00000 0.01384 0.01372 -2.83337 D74 2.63337 -0.00465 0.00000 0.04039 0.03997 2.67334 D75 -1.58686 -0.00363 0.00000 0.01175 0.01164 -1.57522 D76 -2.91840 -0.00228 0.00000 0.03967 0.03940 -2.87900 D77 -2.39504 -0.00282 0.00000 0.03906 0.03854 -2.35649 D78 3.08543 -0.00347 0.00000 0.06561 0.06479 -3.13296 D79 -1.13481 -0.00245 0.00000 0.03697 0.03646 -1.09835 D80 2.33456 -0.00182 0.00000 0.04518 0.04554 2.38010 D81 2.85792 -0.00237 0.00000 0.04457 0.04469 2.90261 D82 2.05520 -0.00301 0.00000 0.07111 0.07094 2.12614 D83 -2.16503 -0.00199 0.00000 0.04248 0.04260 -2.12243 D84 -1.83177 -0.00166 0.00000 0.02800 0.02809 -1.80368 D85 -0.94659 0.00047 0.00000 0.00804 0.00783 -0.93876 D86 0.31337 0.00063 0.00000 -0.02459 -0.02440 0.28897 D87 -0.10741 0.00159 0.00000 -0.02288 -0.02226 -0.12967 D88 -1.77958 0.00080 0.00000 -0.01008 -0.01015 -1.78974 D89 1.11425 -0.00097 0.00000 -0.11365 -0.11403 1.00022 D90 -1.33709 -0.00227 0.00000 -0.10340 -0.10338 -1.44047 D91 -1.75787 -0.00131 0.00000 -0.10169 -0.10124 -1.85912 D92 2.85314 -0.00210 0.00000 -0.08889 -0.08914 2.76400 D93 -0.53621 -0.00388 0.00000 -0.19246 -0.19302 -0.72923 D94 2.05024 0.00261 0.00000 0.00347 0.00310 2.05333 D95 1.62945 0.00358 0.00000 0.00518 0.00524 1.63469 D96 -0.04272 0.00279 0.00000 0.01798 0.01734 -0.02538 D97 2.85111 0.00101 0.00000 -0.08559 -0.08654 2.76458 D98 -0.32758 -0.00041 0.00000 0.03521 0.03508 -0.29250 D99 -2.03109 -0.00306 0.00000 -0.00571 -0.00521 -2.03630 D100 1.37055 0.00214 0.00000 0.11973 0.11971 1.49026 D101 0.09433 -0.00141 0.00000 0.03260 0.03205 0.12638 D102 -1.60919 -0.00406 0.00000 -0.00831 -0.00824 -1.61743 D103 1.79246 0.00114 0.00000 0.11712 0.11667 1.90913 D104 -1.13511 0.00111 0.00000 0.12177 0.12225 -1.01286 D105 -2.83863 -0.00154 0.00000 0.08086 0.08196 -2.75667 D106 0.56302 0.00366 0.00000 0.20629 0.20688 0.76990 D107 1.75910 -0.00065 0.00000 0.01841 0.01860 1.77770 D108 0.05559 -0.00330 0.00000 -0.02250 -0.02169 0.03389 D109 -2.82595 0.00190 0.00000 0.10293 0.10322 -2.72273 Item Value Threshold Converged? Maximum Force 0.004864 0.000450 NO RMS Force 0.002031 0.000300 NO Maximum Displacement 0.127401 0.001800 NO RMS Displacement 0.016557 0.001200 NO Predicted change in Energy=-4.312968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136821 1.533416 -0.234171 2 1 0 0.002394 1.196042 -1.251683 3 1 0 -0.248834 2.522153 -0.092976 4 6 0 1.135254 0.857856 0.454964 5 1 0 1.401266 1.062313 1.471676 6 6 0 1.523096 -0.300107 -0.216114 7 1 0 2.374108 -0.932368 -0.061846 8 1 0 1.191095 -0.338438 -1.243890 9 6 0 -1.597434 0.446611 0.292527 10 1 0 -1.662520 0.959922 1.224858 11 1 0 -2.270314 0.770250 -0.485591 12 6 0 -1.084541 -0.810094 -0.008892 13 1 0 -1.515421 -1.152709 -0.940391 14 6 0 0.003398 -1.623810 0.307871 15 1 0 0.155875 -2.357956 -0.467290 16 1 0 0.454323 -1.831612 1.251041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080380 0.000000 3 H 1.070639 1.778845 0.000000 4 C 1.388581 2.076147 2.232896 0.000000 5 H 2.175011 3.064541 2.702240 1.070639 0.000000 6 C 2.298671 2.371370 3.334674 1.393430 2.172480 7 H 3.333952 3.401598 4.337570 2.237578 2.697567 8 H 2.373787 1.941056 3.403085 2.078544 3.062773 9 C 2.113337 2.346418 2.505037 2.768229 3.280501 10 H 2.386480 2.993484 2.485107 2.903566 3.075417 11 H 2.537702 2.435856 2.703645 3.534150 4.170935 12 C 2.652266 2.598180 3.436474 2.815087 3.446336 13 H 3.231705 2.813769 3.978312 3.607696 4.385369 14 C 3.206194 3.222386 4.172926 2.731557 3.244031 15 H 3.898394 3.642764 4.911147 3.485855 4.124177 16 H 3.691892 3.954055 4.610432 2.886285 3.052898 6 7 8 9 10 6 C 0.000000 7 H 1.071342 0.000000 8 H 1.080748 1.774683 0.000000 9 C 3.248693 4.219041 3.279142 0.000000 10 H 3.716480 4.640122 3.990435 1.066286 0.000000 11 H 3.950726 4.964788 3.712891 1.078415 1.825110 12 C 2.665108 3.461215 2.631768 1.390402 2.233642 13 H 3.237915 3.993598 2.842601 2.021048 3.028721 14 C 2.082362 2.497008 2.338967 2.617162 3.208086 15 H 2.483370 2.667816 2.398591 3.393672 4.144664 16 H 2.374937 2.493569 2.999513 3.212281 3.503480 11 12 13 14 15 11 H 0.000000 12 C 2.032434 0.000000 13 H 2.115296 1.082004 0.000000 14 C 3.395713 1.395021 2.021610 0.000000 15 H 3.958838 2.035838 2.114160 1.078469 0.000000 16 H 4.148399 2.235851 3.023768 1.065872 1.821749 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 -0.614275 -1.402302 -0.278910 2 1 0 -0.389313 -1.136283 -1.301577 3 1 0 -0.568383 -2.461303 -0.128314 4 6 0 -1.331899 -0.433067 0.409389 5 1 0 -1.638253 -0.530696 1.430606 6 6 0 -1.331023 0.781760 -0.273136 7 1 0 -1.929311 1.657231 -0.120241 8 1 0 -1.016226 0.700746 -1.303843 9 6 0 1.384503 -0.931723 0.220728 10 1 0 1.290266 -1.429658 1.158889 11 1 0 1.907246 -1.463335 -0.558442 12 6 0 1.303299 0.420514 -0.092450 13 1 0 1.811362 0.596163 -1.031467 14 6 0 0.541562 1.545975 0.222476 15 1 0 0.626507 2.282610 -0.560625 16 1 0 0.193099 1.897583 1.166419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4663470 3.9872112 2.4078909 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 230.3493385527 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) = -231.575350387 A.U. after 12 cycles Convg = 0.7931D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010490303 -0.006877307 -0.008550266 2 1 0.005749718 0.012796205 0.001683071 3 1 0.003135058 0.000825114 0.013738488 4 6 0.002659540 0.005744369 -0.020867689 5 1 0.003355156 0.003387564 -0.001222502 6 6 -0.015844428 -0.015407230 -0.009381984 7 1 0.001469529 0.003453099 0.014113524 8 1 0.013223419 0.002236479 0.001952071 9 6 0.021587611 -0.007668976 -0.005133178 10 1 0.000338499 -0.006552088 0.006655177 11 1 -0.006598096 0.006904187 0.010874442 12 6 -0.026388949 -0.016773772 -0.012848290 13 1 0.003381989 0.003130053 -0.002967929 14 6 0.008155926 0.022497556 -0.007001209 15 1 0.003052860 -0.009250450 0.011530167 16 1 -0.006787527 0.001555196 0.007426108 ------------------------------------------------------------------- Cartesian Forces: Max 0.026388949 RMS 0.010283970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004965951 RMS 0.001938597 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 --- 0.00621 0.01912 0.01956 0.02350 0.03208 Eigenvalues --- 0.03335 0.03599 0.03621 0.03783 0.04160 Eigenvalues --- 0.04212 0.04296 0.04669 0.04677 0.05180 Eigenvalues --- 0.05402 0.05477 0.05590 0.05949 0.06451 Eigenvalues --- 0.06812 0.06903 0.07152 0.08865 0.09046 Eigenvalues --- 0.09546 0.09821 0.11093 0.24292 0.24945 Eigenvalues --- 0.26159 0.27117 0.27884 0.28039 0.28814 Eigenvalues --- 0.29158 0.30858 0.32960 0.33757 0.35233 Eigenvalues --- 0.36525 0.36526 Eigenvectors required to have negative eigenvalues: D106 D93 D104 D100 D103 1 -0.33948 0.30053 -0.20388 -0.19751 -0.19384 D89 R17 D109 D97 R21 1 0.19005 -0.18872 -0.17219 0.15322 0.15116 RFO step: Lambda0=7.443174345D-03 Lambda=-1.66165103D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.242 Iteration 1 RMS(Cart)= 0.01433144 RMS(Int)= 0.00112779 Iteration 2 RMS(Cart)= 0.00049379 RMS(Int)= 0.00063777 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00063777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04162 -0.00123 0.00000 0.00024 0.00039 2.04202 R2 2.02322 -0.00014 0.00000 0.00111 0.00125 2.02446 R3 2.62404 -0.00350 0.00000 -0.00094 -0.00095 2.62309 R4 3.99363 -0.00105 0.00000 -0.05372 -0.05376 3.93987 R5 4.50979 0.00067 0.00000 0.02911 0.02905 4.53884 R6 4.79556 -0.00011 0.00000 -0.03072 -0.03084 4.76473 R7 5.01206 0.00135 0.00000 0.02280 0.02284 5.03490 R8 4.43409 0.00024 0.00000 0.00443 0.00420 4.43829 R9 4.90985 0.00361 0.00000 0.09786 0.09802 5.00787 R10 4.73383 0.00101 0.00000 -0.00844 -0.00827 4.72557 R11 2.02321 0.00032 0.00000 0.00085 0.00085 2.02406 R12 2.63320 -0.00127 0.00000 0.00921 0.00947 2.64267 R13 5.23119 -0.00262 0.00000 -0.02370 -0.02411 5.20709 R14 5.48694 -0.00200 0.00000 0.07421 0.07429 5.56123 R15 5.31974 0.00290 0.00000 0.03399 0.03413 5.35387 R16 5.16189 -0.00152 0.00000 -0.01804 -0.01875 5.14314 R17 5.45429 -0.00042 0.00000 0.11890 0.11857 5.57286 R18 2.02454 0.00049 0.00000 0.00096 0.00125 2.02579 R19 2.04232 -0.00127 0.00000 0.00030 0.00077 2.04309 R20 5.03632 0.00077 0.00000 -0.01050 -0.01120 5.02512 R21 3.93509 -0.00277 0.00000 -0.10102 -0.10133 3.83377 R22 4.69289 -0.00050 0.00000 -0.05056 -0.05066 4.64222 R23 4.48798 0.00023 0.00000 0.01029 0.01012 4.49810 R24 4.71866 -0.00052 0.00000 -0.05615 -0.05595 4.66271 R25 4.97332 0.00328 0.00000 0.08730 0.08734 5.06067 R26 4.42001 -0.00059 0.00000 -0.02175 -0.02195 4.39805 R27 2.01499 -0.00061 0.00000 0.00228 0.00324 2.01823 R28 2.03791 0.00007 0.00000 0.00130 0.00139 2.03929 R29 2.62748 -0.00151 0.00000 0.00370 0.00437 2.63185 R30 2.04469 0.00022 0.00000 0.00051 0.00051 2.04521 R31 2.63621 0.00150 0.00000 0.01371 0.01457 2.65077 R32 2.03801 0.00055 0.00000 0.00167 0.00186 2.03987 R33 2.01421 -0.00045 0.00000 0.00272 0.00423 2.01844 A1 1.94741 0.00044 0.00000 -0.00828 -0.00940 1.93801 A2 1.98772 0.00151 0.00000 -0.00253 -0.00331 1.98441 A3 1.98990 0.00065 0.00000 0.02128 0.02086 2.01076 A4 1.26060 0.00103 0.00000 0.01747 0.01766 1.27826 A5 2.26900 -0.00278 0.00000 -0.01536 -0.01564 2.25336 A6 1.44013 0.00091 0.00000 0.01387 0.01439 1.45452 A7 1.51989 0.00119 0.00000 0.02822 0.02833 1.54822 A8 2.26389 0.00065 0.00000 0.02054 0.02050 2.28438 A9 2.19555 0.00065 0.00000 0.01124 0.01103 2.20658 A10 0.75703 -0.00040 0.00000 -0.00234 -0.00263 0.75440 A11 0.91288 -0.00079 0.00000 -0.00493 -0.00520 0.90769 A12 0.80361 -0.00028 0.00000 -0.00144 -0.00145 0.80217 A13 2.16161 -0.00066 0.00000 -0.00595 -0.00620 2.15541 A14 1.94488 0.00098 0.00000 0.00160 0.00079 1.94566 A15 1.68841 0.00017 0.00000 -0.00533 -0.00547 1.68294 A16 2.00489 -0.00066 0.00000 -0.01169 -0.01222 1.99267 A17 2.14944 -0.00057 0.00000 -0.00816 -0.00860 2.14084 A18 1.90643 -0.00010 0.00000 -0.01133 -0.01151 1.89491 A19 1.55169 -0.00044 0.00000 -0.00722 -0.00711 1.54459 A20 2.05505 0.00050 0.00000 -0.02579 -0.02612 2.02893 A21 1.90455 -0.00007 0.00000 -0.00790 -0.00811 1.89643 A22 1.54543 -0.00036 0.00000 -0.00034 -0.00003 1.54540 A23 1.69416 -0.00060 0.00000 -0.01762 -0.01794 1.67622 A24 2.00987 -0.00132 0.00000 -0.02423 -0.02464 1.98524 A25 0.99182 -0.00041 0.00000 0.00704 0.00670 0.99852 A26 1.20774 -0.00133 0.00000 0.00274 0.00216 1.20990 A27 0.80198 -0.00052 0.00000 -0.00851 -0.00872 0.79326 A28 1.20997 -0.00113 0.00000 0.00533 0.00491 1.21488 A29 1.29979 -0.00246 0.00000 0.00514 0.00472 1.30451 A30 0.80559 -0.00023 0.00000 -0.01047 -0.01080 0.79479 A31 2.26813 -0.00291 0.00000 -0.01977 -0.02082 2.24731 A32 1.98446 0.00113 0.00000 -0.00858 -0.01016 1.97430 A33 2.19456 0.00131 0.00000 0.02961 0.02916 2.22373 A34 1.93909 0.00053 0.00000 -0.01202 -0.01396 1.92513 A35 2.28245 0.00126 0.00000 0.02406 0.02406 2.30651 A36 1.53364 0.00098 0.00000 0.03043 0.03059 1.56423 A37 1.45851 0.00084 0.00000 0.00525 0.00617 1.46467 A38 1.27165 0.00140 0.00000 0.01991 0.02041 1.29206 A39 2.01127 0.00120 0.00000 0.02942 0.02857 2.03985 A40 0.81016 0.00055 0.00000 0.00282 0.00286 0.81302 A41 0.91253 -0.00018 0.00000 0.00298 0.00263 0.91516 A42 0.76751 -0.00014 0.00000 -0.00022 -0.00080 0.76671 A43 0.74812 -0.00027 0.00000 -0.00139 -0.00165 0.74647 A44 0.82045 -0.00017 0.00000 0.00198 0.00183 0.82228 A45 2.05251 0.00069 0.00000 0.03819 0.03781 2.09032 A46 1.42500 0.00082 0.00000 0.00164 0.00187 1.42687 A47 0.86912 -0.00112 0.00000 0.00005 0.00002 0.86913 A48 1.33723 0.00077 0.00000 0.03067 0.03104 1.36827 A49 1.54701 0.00061 0.00000 0.01746 0.01734 1.56435 A50 2.11405 0.00135 0.00000 0.03216 0.03209 2.14615 A51 2.23153 0.00042 0.00000 0.00736 0.00720 2.23873 A52 2.03570 -0.00106 0.00000 -0.01692 -0.01842 2.01728 A53 2.27467 -0.00045 0.00000 -0.00440 -0.00721 2.26747 A54 1.92303 0.00043 0.00000 -0.00859 -0.00882 1.91421 A55 0.89406 -0.00075 0.00000 0.00089 0.00071 0.89477 A56 0.93179 -0.00003 0.00000 -0.00703 -0.00730 0.92449 A57 1.97148 0.00028 0.00000 0.00020 -0.00022 1.97126 A58 1.74726 -0.00230 0.00000 -0.02663 -0.02699 1.72028 A59 0.78335 -0.00097 0.00000 -0.01026 -0.01041 0.77294 A60 0.93444 -0.00009 0.00000 -0.00385 -0.00414 0.93030 A61 0.76038 0.00093 0.00000 -0.00821 -0.00834 0.75204 A62 1.57009 0.00053 0.00000 0.00580 0.00559 1.57567 A63 1.80569 -0.00098 0.00000 -0.04126 -0.04138 1.76431 A64 0.78031 -0.00064 0.00000 -0.00936 -0.00963 0.77069 A65 2.26984 -0.00066 0.00000 -0.00201 -0.00243 2.26741 A66 1.77708 -0.00198 0.00000 -0.02296 -0.02323 1.75385 A67 1.96415 0.00020 0.00000 0.00418 0.00369 1.96785 A68 1.83248 -0.00061 0.00000 -0.03640 -0.03670 1.79578 A69 1.56789 0.00041 0.00000 0.00825 0.00810 1.57599 A70 1.90280 0.00198 0.00000 -0.00945 -0.00951 1.89329 A71 2.44287 -0.00426 0.00000 -0.00456 -0.00853 2.43434 A72 1.89795 0.00188 0.00000 -0.01031 -0.01013 1.88781 A73 0.88019 -0.00059 0.00000 0.00417 0.00406 0.88424 A74 0.83125 0.00006 0.00000 0.00299 0.00276 0.83401 A75 2.21252 0.00119 0.00000 0.01637 0.01599 2.22851 A76 0.74880 0.00009 0.00000 0.00431 0.00391 0.75270 A77 2.14753 0.00121 0.00000 0.03820 0.03776 2.18529 A78 1.51862 0.00098 0.00000 0.03261 0.03266 1.55128 A79 1.35241 0.00130 0.00000 0.03561 0.03629 1.38870 A80 1.39534 0.00132 0.00000 0.00699 0.00754 1.40289 A81 2.07074 0.00144 0.00000 0.05198 0.05128 2.12203 A82 1.92210 0.00070 0.00000 -0.01646 -0.01705 1.90505 A83 2.27127 -0.00133 0.00000 -0.00500 -0.00908 2.26219 A84 2.03028 -0.00078 0.00000 -0.02137 -0.02442 2.00587 D1 -3.14050 -0.00217 0.00000 -0.01545 -0.01528 3.12741 D2 -0.24142 -0.00330 0.00000 -0.07107 -0.07110 -0.31252 D3 -1.07310 -0.00245 0.00000 -0.03311 -0.03324 -1.10634 D4 -1.28874 -0.00367 0.00000 -0.02967 -0.02944 -1.31818 D5 0.45944 -0.00018 0.00000 0.05796 0.05779 0.51723 D6 -2.92467 -0.00131 0.00000 0.00234 0.00197 -2.92270 D7 2.52684 -0.00046 0.00000 0.04030 0.03983 2.56667 D8 2.31120 -0.00168 0.00000 0.04375 0.04363 2.35483 D9 -1.66205 0.00043 0.00000 0.00959 0.00954 -1.65251 D10 1.23703 -0.00070 0.00000 -0.04603 -0.04629 1.19074 D11 0.40535 0.00015 0.00000 -0.00807 -0.00843 0.39693 D12 0.18971 -0.00107 0.00000 -0.00462 -0.00462 0.18509 D13 -2.92791 0.00329 0.00000 0.00958 0.00945 -2.91846 D14 2.83607 0.00374 0.00000 0.01069 0.01096 2.84702 D15 1.58959 0.00344 0.00000 0.00401 0.00426 1.59385 D16 -2.67828 0.00445 0.00000 -0.02260 -0.02209 -2.70037 D17 -2.38432 0.00203 0.00000 -0.01988 -0.02052 -2.40485 D18 -2.90353 0.00248 0.00000 -0.01876 -0.01901 -2.92255 D19 2.13317 0.00218 0.00000 -0.02545 -0.02571 2.10746 D20 -2.13469 0.00320 0.00000 -0.05205 -0.05207 -2.18676 D21 2.88782 0.00201 0.00000 -0.02021 -0.02062 2.86720 D22 2.36861 0.00246 0.00000 -0.01910 -0.01911 2.34950 D23 1.12213 0.00216 0.00000 -0.02578 -0.02581 1.09632 D24 3.13745 0.00317 0.00000 -0.05239 -0.05216 3.08529 D25 -2.02723 -0.00024 0.00000 0.00903 0.00893 -2.01830 D26 2.91357 0.00046 0.00000 -0.02310 -0.02233 2.89125 D27 0.26546 0.00327 0.00000 0.08190 0.08195 0.34741 D28 -1.22464 0.00019 0.00000 0.05079 0.05138 -1.17326 D29 -0.46854 -0.00067 0.00000 -0.07792 -0.07723 -0.54578 D30 -3.11666 0.00214 0.00000 0.02709 0.02704 -3.08962 D31 1.67643 -0.00094 0.00000 -0.00403 -0.00353 1.67290 D32 -2.53705 0.00022 0.00000 -0.04493 -0.04431 -2.58136 D33 1.09802 0.00304 0.00000 0.06008 0.05997 1.15799 D34 -0.39207 -0.00005 0.00000 0.02896 0.02940 -0.36267 D35 -2.32478 0.00139 0.00000 -0.04260 -0.04240 -2.36718 D36 1.31029 0.00420 0.00000 0.06240 0.06188 1.37216 D37 -0.17981 0.00112 0.00000 0.03128 0.03131 -0.14850 D38 2.68261 -0.00171 0.00000 -0.00027 -0.00016 2.68244 D39 1.66350 -0.00204 0.00000 0.00257 0.00297 1.66647 D40 2.46397 -0.00357 0.00000 0.02877 0.02898 2.49295 D41 -1.35223 -0.00273 0.00000 -0.02426 -0.02413 -1.37636 D42 -2.37133 -0.00307 0.00000 -0.02142 -0.02100 -2.39233 D43 -1.57086 -0.00459 0.00000 0.00478 0.00501 -1.56585 D44 -1.84222 -0.00183 0.00000 -0.00147 -0.00163 -1.84385 D45 -2.86132 -0.00216 0.00000 0.00138 0.00150 -2.85982 D46 -2.06085 -0.00368 0.00000 0.02757 0.02751 -2.03334 D47 -2.19174 -0.00264 0.00000 0.00548 0.00573 -2.18601 D48 3.07234 -0.00297 0.00000 0.00833 0.00886 3.08120 D49 -2.41038 -0.00449 0.00000 0.03452 0.03487 -2.37550 D50 -1.12638 0.00138 0.00000 0.00288 0.00238 -1.12400 D51 2.59247 -0.00119 0.00000 0.00146 0.00139 2.59386 D52 -2.58132 0.00126 0.00000 0.00098 0.00102 -2.58030 D53 -3.12725 -0.00031 0.00000 -0.00446 -0.00445 -3.13170 D54 1.59080 0.00100 0.00000 -0.01279 -0.01333 1.57747 D55 2.70019 0.00345 0.00000 -0.01326 -0.01371 2.68649 D56 2.15426 0.00188 0.00000 -0.01870 -0.01917 2.13509 D57 -2.69622 -0.00290 0.00000 0.02608 0.02661 -2.66961 D58 -1.58683 -0.00045 0.00000 0.02561 0.02624 -1.56059 D59 -2.13276 -0.00202 0.00000 0.02017 0.02077 -2.11199 D60 2.37089 0.00262 0.00000 0.01654 0.01629 2.38718 D61 1.36152 0.00220 0.00000 0.01398 0.01415 1.37567 D62 1.57820 0.00376 0.00000 -0.03422 -0.03441 1.54380 D63 -1.65397 0.00193 0.00000 0.00337 0.00286 -1.65111 D64 -2.66334 0.00150 0.00000 0.00081 0.00072 -2.66262 D65 -2.44665 0.00307 0.00000 -0.04739 -0.04784 -2.49449 D66 2.86744 0.00210 0.00000 0.01082 0.01048 2.87792 D67 1.85807 0.00168 0.00000 0.00826 0.00835 1.86642 D68 2.07476 0.00324 0.00000 -0.03994 -0.04021 2.03454 D69 -3.07172 0.00286 0.00000 0.00601 0.00548 -3.06625 D70 2.20210 0.00244 0.00000 0.00345 0.00334 2.20544 D71 2.41878 0.00400 0.00000 -0.04475 -0.04522 2.37356 D72 2.92731 -0.00372 0.00000 -0.00556 -0.00556 2.92175 D73 -2.83337 -0.00420 0.00000 -0.00993 -0.01010 -2.84347 D74 2.67334 -0.00497 0.00000 0.01413 0.01414 2.68749 D75 -1.57522 -0.00369 0.00000 -0.00813 -0.00836 -1.58358 D76 -2.87900 -0.00249 0.00000 0.03566 0.03568 -2.84333 D77 -2.35649 -0.00297 0.00000 0.03129 0.03114 -2.32536 D78 -3.13296 -0.00373 0.00000 0.05534 0.05538 -3.07759 D79 -1.09835 -0.00246 0.00000 0.03309 0.03287 -1.06547 D80 2.38010 -0.00223 0.00000 0.03881 0.03943 2.41953 D81 2.90261 -0.00270 0.00000 0.03444 0.03489 2.93750 D82 2.12614 -0.00347 0.00000 0.05850 0.05913 2.18527 D83 -2.12243 -0.00219 0.00000 0.03624 0.03663 -2.08580 D84 -1.80368 -0.00194 0.00000 0.02484 0.02517 -1.77852 D85 -0.93876 0.00050 0.00000 0.00538 0.00540 -0.93336 D86 0.28897 0.00072 0.00000 -0.02336 -0.02382 0.26515 D87 -0.12967 0.00147 0.00000 -0.01956 -0.01967 -0.14934 D88 -1.78974 0.00065 0.00000 -0.01233 -0.01258 -1.80232 D89 1.00022 -0.00021 0.00000 -0.11980 -0.11928 0.88093 D90 -1.44047 -0.00140 0.00000 -0.09714 -0.09726 -1.53773 D91 -1.85912 -0.00065 0.00000 -0.09334 -0.09311 -1.95223 D92 2.76400 -0.00146 0.00000 -0.08610 -0.08602 2.67798 D93 -0.72923 -0.00233 0.00000 -0.19357 -0.19272 -0.92195 D94 2.05333 0.00247 0.00000 0.00872 0.00828 2.06161 D95 1.63469 0.00322 0.00000 0.01252 0.01242 1.64711 D96 -0.02538 0.00240 0.00000 0.01975 0.01952 -0.00586 D97 2.76458 0.00153 0.00000 -0.08772 -0.08718 2.67739 D98 -0.29250 -0.00061 0.00000 0.03836 0.03878 -0.25372 D99 -2.03630 -0.00297 0.00000 -0.01028 -0.00979 -2.04609 D100 1.49026 0.00150 0.00000 0.12791 0.12767 1.61793 D101 0.12638 -0.00140 0.00000 0.03299 0.03320 0.15958 D102 -1.61743 -0.00376 0.00000 -0.01565 -0.01536 -1.63280 D103 1.90913 0.00071 0.00000 0.12254 0.12209 2.03123 D104 -1.01286 0.00017 0.00000 0.12889 0.12867 -0.88419 D105 -2.75667 -0.00218 0.00000 0.08025 0.08010 -2.67657 D106 0.76990 0.00228 0.00000 0.21843 0.21756 0.98745 D107 1.77770 -0.00068 0.00000 0.02171 0.02225 1.79996 D108 0.03389 -0.00303 0.00000 -0.02694 -0.02631 0.00758 D109 -2.72273 0.00143 0.00000 0.11125 0.11114 -2.61158 Item Value Threshold Converged? Maximum Force 0.004966 0.000450 NO RMS Force 0.001939 0.000300 NO Maximum Displacement 0.106400 0.001800 NO RMS Displacement 0.014480 0.001200 NO Predicted change in Energy=-7.952532D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128558 1.532552 -0.234672 2 1 0 0.014388 1.214677 -1.261118 3 1 0 -0.235097 2.531003 -0.098532 4 6 0 1.140082 0.868735 0.445717 5 1 0 1.396494 1.069310 1.466134 6 6 0 1.504919 -0.313712 -0.205705 7 1 0 2.372886 -0.923963 -0.052680 8 1 0 1.211313 -0.333214 -1.246047 9 6 0 -1.580201 0.458800 0.288738 10 1 0 -1.697334 0.968132 1.220127 11 1 0 -2.257394 0.760191 -0.495566 12 6 0 -1.095527 -0.819768 0.024140 13 1 0 -1.537106 -1.169545 -0.899973 14 6 0 0.029393 -1.611582 0.298427 15 1 0 0.148249 -2.342229 -0.487221 16 1 0 0.454944 -1.887916 1.238326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080588 0.000000 3 H 1.071299 1.773855 0.000000 4 C 1.388079 2.073681 2.224962 0.000000 5 H 2.171404 3.060924 2.691990 1.071087 0.000000 6 C 2.303020 2.381503 3.336397 1.398442 2.172453 7 H 3.332356 3.405381 4.329026 2.232033 2.689474 8 H 2.382504 1.956739 3.407731 2.076493 3.058969 9 C 2.084889 2.348642 2.500661 2.755472 3.258788 10 H 2.401852 3.024459 2.513874 2.942876 3.105242 11 H 2.521384 2.440004 2.717185 3.527129 4.158692 12 C 2.664353 2.650050 3.461654 2.833146 3.443564 13 H 3.243207 2.867416 4.003946 3.623921 4.383713 14 C 3.190550 3.228025 4.169957 2.721635 3.227954 15 H 3.883053 3.642584 4.903715 3.487749 4.124598 16 H 3.738430 4.008416 4.667996 2.949028 3.111848 6 7 8 9 10 6 C 0.000000 7 H 1.072002 0.000000 8 H 1.081155 1.767020 0.000000 9 C 3.218573 4.201844 3.282591 0.000000 10 H 3.732365 4.665485 4.029361 1.068001 0.000000 11 H 3.923301 4.946920 3.713582 1.079148 1.816731 12 C 2.659180 3.470828 2.677989 1.392715 2.233639 13 H 3.235486 4.008273 2.893618 2.016531 3.014990 14 C 2.028741 2.467398 2.327350 2.622473 3.238216 15 H 2.456559 2.673820 2.396260 3.381628 4.156887 16 H 2.380292 2.504876 3.026765 3.248169 3.576261 11 12 13 14 15 11 H 0.000000 12 C 2.028867 0.000000 13 H 2.099105 1.082276 0.000000 14 C 3.388972 1.402729 2.021256 0.000000 15 H 3.925837 2.031343 2.094271 1.079451 0.000000 16 H 4.168409 2.240345 3.009426 1.068113 1.810518 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 -0.657003 -1.380736 -0.276700 2 1 0 -0.452026 -1.136232 -1.309111 3 1 0 -0.673722 -2.441633 -0.128713 4 6 0 -1.352572 -0.390714 0.403598 5 1 0 -1.648316 -0.474754 1.429610 6 6 0 -1.278787 0.836714 -0.262446 7 1 0 -1.867614 1.719466 -0.110060 8 1 0 -1.013594 0.738190 -1.305932 9 6 0 1.330970 -0.986208 0.212249 10 1 0 1.271739 -1.493458 1.150234 11 1 0 1.842945 -1.519110 -0.574173 12 6 0 1.333279 0.378159 -0.067308 13 1 0 1.856832 0.536038 -1.001272 14 6 0 0.571616 1.523913 0.206123 15 1 0 0.710853 2.239923 -0.589589 16 1 0 0.287880 1.944804 1.145915 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4626939 4.0249435 2.4119309 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 230.5219465934 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) = -231.576357874 A.U. after 13 cycles Convg = 0.8298D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003522591 -0.003413489 -0.010647282 2 1 0.003546659 0.010450313 0.002348348 3 1 0.001403253 0.000149721 0.014375718 4 6 -0.003632238 0.003067561 -0.016092746 5 1 0.003929621 0.003923100 -0.001408953 6 6 -0.013832633 -0.016274801 -0.011899305 7 1 0.001107866 0.002688049 0.014344057 8 1 0.010690229 0.000993051 0.002323227 9 6 0.013602054 -0.012440097 -0.000940285 10 1 0.004376198 -0.004404486 0.005411305 11 1 -0.006323967 0.007310059 0.010368369 12 6 -0.021891619 -0.009516740 -0.019485027 13 1 0.003195416 0.002971318 -0.002901372 14 6 0.007830734 0.018895001 -0.003325788 15 1 0.004278401 -0.008786020 0.010794708 16 1 -0.004757383 0.004387459 0.006735027 ------------------------------------------------------------------- Cartesian Forces: Max 0.021891619 RMS 0.009169104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005042067 RMS 0.001843344 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00535 0.01877 0.01917 0.02292 0.03190 Eigenvalues --- 0.03336 0.03557 0.03606 0.03781 0.04175 Eigenvalues --- 0.04271 0.04333 0.04625 0.04702 0.05164 Eigenvalues --- 0.05488 0.05557 0.05592 0.05954 0.06549 Eigenvalues --- 0.06883 0.07022 0.07230 0.09019 0.09184 Eigenvalues --- 0.09436 0.09872 0.11135 0.24000 0.24837 Eigenvalues --- 0.25874 0.26993 0.27626 0.27773 0.28562 Eigenvalues --- 0.28834 0.30651 0.32866 0.33777 0.35304 Eigenvalues --- 0.36525 0.36526 Eigenvectors required to have negative eigenvalues: D106 D93 D100 D104 D103 1 -0.35824 0.28845 -0.21687 -0.21210 -0.21039 R21 D89 D109 R17 D97 1 0.20110 0.19508 -0.19088 -0.17247 0.15463 RFO step: Lambda0=6.781750919D-03 Lambda=-1.52644269D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.253 Iteration 1 RMS(Cart)= 0.01331361 RMS(Int)= 0.00113948 Iteration 2 RMS(Cart)= 0.00047302 RMS(Int)= 0.00070772 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00070772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04202 -0.00075 0.00000 0.00041 0.00027 2.04229 R2 2.02446 -0.00011 0.00000 0.00129 0.00140 2.02586 R3 2.62309 -0.00377 0.00000 -0.00507 -0.00516 2.61793 R4 3.93987 -0.00015 0.00000 -0.03847 -0.03868 3.90119 R5 4.53884 0.00040 0.00000 0.02599 0.02614 4.56499 R6 4.76473 0.00032 0.00000 -0.02346 -0.02395 4.74078 R7 5.03490 0.00125 0.00000 0.02777 0.02847 5.06337 R8 4.43829 0.00018 0.00000 0.00465 0.00407 4.44236 R9 5.00787 0.00253 0.00000 0.09100 0.09178 5.09965 R10 4.72557 0.00101 0.00000 -0.00529 -0.00526 4.72031 R11 2.02406 0.00033 0.00000 0.00122 0.00122 2.02528 R12 2.64267 0.00024 0.00000 0.01300 0.01314 2.65581 R13 5.20709 -0.00240 0.00000 -0.02949 -0.03002 5.17707 R14 5.56123 -0.00293 0.00000 0.04428 0.04454 5.60577 R15 5.35387 0.00249 0.00000 0.02574 0.02618 5.38005 R16 5.14314 -0.00164 0.00000 -0.03843 -0.03972 5.10342 R17 5.57286 -0.00111 0.00000 0.09630 0.09626 5.66912 R18 2.02579 0.00096 0.00000 0.00150 0.00180 2.02760 R19 2.04309 -0.00073 0.00000 0.00066 0.00095 2.04404 R20 5.02512 0.00128 0.00000 -0.01894 -0.01938 5.00574 R21 3.83377 -0.00335 0.00000 -0.12397 -0.12473 3.70903 R22 4.64222 -0.00130 0.00000 -0.07622 -0.07676 4.56546 R23 4.49810 -0.00048 0.00000 -0.00986 -0.00974 4.48836 R24 4.66271 -0.00098 0.00000 -0.07783 -0.07765 4.58506 R25 5.06067 0.00291 0.00000 0.08304 0.08344 5.14411 R26 4.39805 -0.00130 0.00000 -0.04236 -0.04302 4.35503 R27 2.01823 -0.00042 0.00000 0.00268 0.00342 2.02165 R28 2.03929 -0.00014 0.00000 0.00128 0.00135 2.04064 R29 2.63185 -0.00191 0.00000 0.00084 0.00134 2.63319 R30 2.04521 0.00021 0.00000 0.00038 0.00038 2.04559 R31 2.65077 0.00331 0.00000 0.01867 0.01950 2.67028 R32 2.03987 0.00106 0.00000 0.00183 0.00200 2.04187 R33 2.01844 -0.00034 0.00000 0.00353 0.00510 2.02354 A1 1.93801 0.00046 0.00000 -0.00230 -0.00292 1.93508 A2 1.98441 0.00161 0.00000 0.00312 0.00272 1.98713 A3 2.01076 0.00017 0.00000 0.01442 0.01404 2.02479 A4 1.27826 0.00054 0.00000 0.01321 0.01321 1.29148 A5 2.25336 -0.00246 0.00000 -0.01975 -0.01957 2.23379 A6 1.45452 0.00050 0.00000 0.00826 0.00866 1.46318 A7 1.54822 0.00077 0.00000 0.02285 0.02290 1.57112 A8 2.28438 0.00007 0.00000 0.01276 0.01245 2.29683 A9 2.20658 0.00042 0.00000 0.00421 0.00412 2.21069 A10 0.75440 -0.00037 0.00000 -0.00306 -0.00322 0.75119 A11 0.90769 -0.00081 0.00000 -0.00768 -0.00801 0.89968 A12 0.80217 -0.00042 0.00000 -0.00133 -0.00131 0.80086 A13 2.15541 -0.00060 0.00000 -0.00797 -0.00808 2.14733 A14 1.94566 0.00103 0.00000 0.00572 0.00494 1.95060 A15 1.68294 0.00061 0.00000 0.00131 0.00125 1.68419 A16 1.99267 -0.00016 0.00000 -0.00631 -0.00682 1.98586 A17 2.14084 -0.00057 0.00000 -0.01080 -0.01102 2.12982 A18 1.89491 -0.00003 0.00000 -0.01105 -0.01121 1.88370 A19 1.54459 -0.00043 0.00000 -0.00898 -0.00897 1.53562 A20 2.02893 0.00064 0.00000 -0.02152 -0.02201 2.00691 A21 1.89643 0.00000 0.00000 -0.00512 -0.00537 1.89107 A22 1.54540 -0.00038 0.00000 0.00135 0.00166 1.54706 A23 1.67622 -0.00041 0.00000 -0.01687 -0.01726 1.65896 A24 1.98524 -0.00099 0.00000 -0.02423 -0.02464 1.96060 A25 0.99852 -0.00009 0.00000 0.00728 0.00703 1.00555 A26 1.20990 -0.00103 0.00000 0.00030 -0.00022 1.20968 A27 0.79326 -0.00045 0.00000 -0.00735 -0.00760 0.78566 A28 1.21488 -0.00067 0.00000 0.00521 0.00491 1.21979 A29 1.30451 -0.00204 0.00000 0.00095 0.00060 1.30511 A30 0.79479 0.00011 0.00000 -0.00947 -0.00998 0.78480 A31 2.24731 -0.00263 0.00000 -0.02903 -0.02979 2.21752 A32 1.97430 0.00073 0.00000 -0.00804 -0.00952 1.96478 A33 2.22373 0.00125 0.00000 0.03090 0.03051 2.25424 A34 1.92513 0.00073 0.00000 -0.01028 -0.01238 1.91275 A35 2.30651 0.00146 0.00000 0.02430 0.02412 2.33062 A36 1.56423 0.00073 0.00000 0.03084 0.03114 1.59537 A37 1.46467 0.00088 0.00000 0.00325 0.00444 1.46911 A38 1.29206 0.00117 0.00000 0.01873 0.01910 1.31116 A39 2.03985 0.00117 0.00000 0.02921 0.02814 2.06799 A40 0.81302 0.00103 0.00000 0.00668 0.00673 0.81975 A41 0.91516 0.00009 0.00000 0.00383 0.00328 0.91844 A42 0.76671 0.00018 0.00000 0.00254 0.00186 0.76856 A43 0.74647 -0.00016 0.00000 -0.00006 -0.00021 0.74626 A44 0.82228 -0.00014 0.00000 0.00351 0.00343 0.82570 A45 2.09032 0.00018 0.00000 0.02913 0.02900 2.11932 A46 1.42687 0.00059 0.00000 0.00048 0.00049 1.42736 A47 0.86913 -0.00114 0.00000 -0.00136 -0.00132 0.86782 A48 1.36827 0.00023 0.00000 0.02239 0.02279 1.39107 A49 1.56435 0.00044 0.00000 0.01396 0.01370 1.57805 A50 2.14615 0.00111 0.00000 0.02971 0.03006 2.17621 A51 2.23873 0.00024 0.00000 0.00605 0.00587 2.24460 A52 2.01728 -0.00080 0.00000 -0.01702 -0.01803 1.99925 A53 2.26747 -0.00051 0.00000 -0.01273 -0.01501 2.25246 A54 1.91421 0.00040 0.00000 -0.00224 -0.00218 1.91202 A55 0.89477 -0.00055 0.00000 0.00246 0.00214 0.89691 A56 0.92449 0.00018 0.00000 -0.00317 -0.00362 0.92087 A57 1.97126 0.00046 0.00000 0.00065 0.00033 1.97159 A58 1.72028 -0.00234 0.00000 -0.03196 -0.03258 1.68770 A59 0.77294 -0.00079 0.00000 -0.00819 -0.00842 0.76452 A60 0.93030 0.00015 0.00000 0.00171 0.00125 0.93154 A61 0.75204 0.00108 0.00000 0.00026 -0.00009 0.75195 A62 1.57567 0.00056 0.00000 0.00560 0.00548 1.58116 A63 1.76431 -0.00097 0.00000 -0.04057 -0.04102 1.72329 A64 0.77069 -0.00030 0.00000 -0.00735 -0.00773 0.76295 A65 2.26741 -0.00041 0.00000 -0.00168 -0.00204 2.26537 A66 1.75385 -0.00141 0.00000 -0.01922 -0.01977 1.73408 A67 1.96785 0.00022 0.00000 0.00457 0.00415 1.97199 A68 1.79578 -0.00009 0.00000 -0.02735 -0.02818 1.76761 A69 1.57599 0.00036 0.00000 0.00837 0.00837 1.58436 A70 1.89329 0.00189 0.00000 -0.00458 -0.00483 1.88846 A71 2.43434 -0.00400 0.00000 -0.01929 -0.02268 2.41166 A72 1.88781 0.00182 0.00000 -0.00576 -0.00555 1.88227 A73 0.88424 -0.00008 0.00000 0.00692 0.00692 0.89116 A74 0.83401 0.00042 0.00000 0.00781 0.00772 0.84173 A75 2.22851 0.00124 0.00000 0.01590 0.01558 2.24409 A76 0.75270 0.00044 0.00000 0.00865 0.00827 0.76098 A77 2.18529 0.00126 0.00000 0.04484 0.04469 2.22998 A78 1.55128 0.00054 0.00000 0.03117 0.03113 1.58241 A79 1.38870 0.00129 0.00000 0.03456 0.03560 1.42431 A80 1.40289 0.00098 0.00000 0.00337 0.00380 1.40668 A81 2.12203 0.00167 0.00000 0.05350 0.05305 2.17508 A82 1.90505 0.00080 0.00000 -0.01554 -0.01615 1.88890 A83 2.26219 -0.00193 0.00000 -0.01829 -0.02275 2.23944 A84 2.00587 -0.00051 0.00000 -0.02598 -0.02931 1.97656 D1 3.12741 -0.00178 0.00000 -0.01332 -0.01312 3.11429 D2 -0.31252 -0.00233 0.00000 -0.06082 -0.06082 -0.37334 D3 -1.10634 -0.00157 0.00000 -0.02261 -0.02275 -1.12909 D4 -1.31818 -0.00282 0.00000 -0.02173 -0.02146 -1.33963 D5 0.51723 -0.00121 0.00000 0.02971 0.02976 0.54699 D6 -2.92270 -0.00177 0.00000 -0.01779 -0.01794 -2.94064 D7 2.56667 -0.00100 0.00000 0.02042 0.02013 2.58680 D8 2.35483 -0.00226 0.00000 0.02130 0.02142 2.37625 D9 -1.65251 0.00023 0.00000 0.00775 0.00775 -1.64476 D10 1.19074 -0.00032 0.00000 -0.03976 -0.03995 1.15079 D11 0.39693 0.00044 0.00000 -0.00155 -0.00188 0.39505 D12 0.18509 -0.00081 0.00000 -0.00067 -0.00059 0.18450 D13 -2.91846 0.00305 0.00000 0.02662 0.02647 -2.89199 D14 2.84702 0.00345 0.00000 0.02962 0.02990 2.87692 D15 1.59385 0.00325 0.00000 0.02044 0.02071 1.61456 D16 -2.70037 0.00425 0.00000 -0.00285 -0.00238 -2.70275 D17 -2.40485 0.00198 0.00000 -0.00941 -0.01017 -2.41502 D18 -2.92255 0.00238 0.00000 -0.00641 -0.00675 -2.92929 D19 2.10746 0.00218 0.00000 -0.01559 -0.01593 2.09153 D20 -2.18676 0.00318 0.00000 -0.03888 -0.03902 -2.22578 D21 2.86720 0.00185 0.00000 -0.01048 -0.01120 2.85600 D22 2.34950 0.00225 0.00000 -0.00748 -0.00777 2.34173 D23 1.09632 0.00205 0.00000 -0.01665 -0.01696 1.07936 D24 3.08529 0.00305 0.00000 -0.03995 -0.04005 3.04524 D25 -2.01830 -0.00019 0.00000 0.00985 0.00980 -2.00850 D26 2.89125 0.00047 0.00000 -0.01728 -0.01635 2.87490 D27 0.34741 0.00238 0.00000 0.07938 0.07953 0.42693 D28 -1.17326 -0.00020 0.00000 0.04866 0.04941 -1.12384 D29 -0.54578 -0.00009 0.00000 -0.06379 -0.06295 -0.60873 D30 -3.08962 0.00182 0.00000 0.03287 0.03293 -3.05669 D31 1.67290 -0.00075 0.00000 0.00215 0.00281 1.67572 D32 -2.58136 0.00052 0.00000 -0.03204 -0.03140 -2.61276 D33 1.15799 0.00243 0.00000 0.06462 0.06448 1.22246 D34 -0.36267 -0.00015 0.00000 0.03390 0.03436 -0.32831 D35 -2.36718 0.00160 0.00000 -0.02633 -0.02612 -2.39330 D36 1.37216 0.00352 0.00000 0.07033 0.06976 1.44192 D37 -0.14850 0.00094 0.00000 0.03962 0.03964 -0.10886 D38 2.68244 -0.00160 0.00000 -0.00641 -0.00629 2.67615 D39 1.66647 -0.00208 0.00000 -0.00562 -0.00529 1.66118 D40 2.49295 -0.00364 0.00000 0.01217 0.01227 2.50522 D41 -1.37636 -0.00246 0.00000 -0.03139 -0.03105 -1.40741 D42 -2.39233 -0.00293 0.00000 -0.03060 -0.03006 -2.42239 D43 -1.56585 -0.00449 0.00000 -0.01281 -0.01249 -1.57834 D44 -1.84385 -0.00159 0.00000 -0.00445 -0.00466 -1.84851 D45 -2.85982 -0.00207 0.00000 -0.00367 -0.00366 -2.86348 D46 -2.03334 -0.00363 0.00000 0.01413 0.01390 -2.01944 D47 -2.18601 -0.00243 0.00000 0.00006 0.00037 -2.18565 D48 3.08120 -0.00291 0.00000 0.00085 0.00136 3.08257 D49 -2.37550 -0.00447 0.00000 0.01864 0.01893 -2.35658 D50 -1.12400 0.00112 0.00000 0.00284 0.00249 -1.12151 D51 2.59386 -0.00113 0.00000 -0.00404 -0.00404 2.58982 D52 -2.58030 0.00127 0.00000 0.00626 0.00624 -2.57406 D53 -3.13170 -0.00038 0.00000 -0.00519 -0.00514 -3.13684 D54 1.57747 0.00114 0.00000 -0.01026 -0.01081 1.56665 D55 2.68649 0.00353 0.00000 0.00004 -0.00053 2.68596 D56 2.13509 0.00188 0.00000 -0.01141 -0.01192 2.12317 D57 -2.66961 -0.00264 0.00000 0.01855 0.01923 -2.65038 D58 -1.56059 -0.00025 0.00000 0.02885 0.02951 -1.53108 D59 -2.11199 -0.00190 0.00000 0.01741 0.01813 -2.09386 D60 2.38718 0.00225 0.00000 0.02288 0.02250 2.40968 D61 1.37567 0.00176 0.00000 0.01768 0.01780 1.39347 D62 1.54380 0.00343 0.00000 -0.02913 -0.02925 1.51455 D63 -1.65111 0.00189 0.00000 0.01241 0.01182 -1.63929 D64 -2.66262 0.00140 0.00000 0.00721 0.00712 -2.65550 D65 -2.49449 0.00307 0.00000 -0.03960 -0.03993 -2.53442 D66 2.87792 0.00196 0.00000 0.02113 0.02062 2.89855 D67 1.86642 0.00146 0.00000 0.01592 0.01592 1.88234 D68 2.03454 0.00313 0.00000 -0.03088 -0.03113 2.00342 D69 -3.06625 0.00266 0.00000 0.01836 0.01778 -3.04847 D70 2.20544 0.00216 0.00000 0.01316 0.01307 2.21851 D71 2.37356 0.00383 0.00000 -0.03365 -0.03397 2.33959 D72 2.92175 -0.00385 0.00000 -0.02106 -0.02121 2.90054 D73 -2.84347 -0.00423 0.00000 -0.02783 -0.02808 -2.87155 D74 2.68749 -0.00504 0.00000 -0.00886 -0.00849 2.67900 D75 -1.58358 -0.00354 0.00000 -0.02291 -0.02324 -1.60682 D76 -2.84333 -0.00263 0.00000 0.03284 0.03305 -2.81027 D77 -2.32536 -0.00302 0.00000 0.02607 0.02619 -2.29917 D78 -3.07759 -0.00383 0.00000 0.04504 0.04578 -3.03181 D79 -1.06547 -0.00233 0.00000 0.03099 0.03102 -1.03445 D80 2.41953 -0.00250 0.00000 0.03385 0.03468 2.45421 D81 2.93750 -0.00288 0.00000 0.02708 0.02781 2.96531 D82 2.18527 -0.00369 0.00000 0.04605 0.04740 2.23267 D83 -2.08580 -0.00219 0.00000 0.03200 0.03265 -2.05315 D84 -1.77852 -0.00211 0.00000 0.02205 0.02269 -1.75583 D85 -0.93336 0.00075 0.00000 0.00605 0.00639 -0.92697 D86 0.26515 0.00073 0.00000 -0.02042 -0.02146 0.24369 D87 -0.14934 0.00127 0.00000 -0.01633 -0.01695 -0.16630 D88 -1.80232 0.00042 0.00000 -0.01454 -0.01497 -1.81729 D89 0.88093 0.00056 0.00000 -0.11015 -0.10908 0.77185 D90 -1.53773 -0.00032 0.00000 -0.07454 -0.07485 -1.61259 D91 -1.95223 0.00022 0.00000 -0.07044 -0.07035 -2.02258 D92 2.67798 -0.00063 0.00000 -0.06865 -0.06837 2.60961 D93 -0.92195 -0.00049 0.00000 -0.16426 -0.16248 -1.08443 D94 2.06161 0.00217 0.00000 0.01136 0.01088 2.07249 D95 1.64711 0.00271 0.00000 0.01546 0.01539 1.66250 D96 -0.00586 0.00186 0.00000 0.01724 0.01736 0.01150 D97 2.67739 0.00200 0.00000 -0.07837 -0.07674 2.60065 D98 -0.25372 -0.00078 0.00000 0.04051 0.04133 -0.21238 D99 -2.04609 -0.00279 0.00000 -0.01152 -0.01111 -2.05721 D100 1.61793 0.00079 0.00000 0.12752 0.12682 1.74475 D101 0.15958 -0.00136 0.00000 0.03404 0.03482 0.19440 D102 -1.63280 -0.00337 0.00000 -0.01799 -0.01762 -1.65042 D103 2.03123 0.00020 0.00000 0.12105 0.12032 2.15154 D104 -0.88419 -0.00084 0.00000 0.12011 0.11953 -0.76466 D105 -2.67657 -0.00286 0.00000 0.06808 0.06709 -2.60948 D106 0.98745 0.00072 0.00000 0.20712 0.20503 1.19248 D107 1.79996 -0.00069 0.00000 0.02490 0.02577 1.82573 D108 0.00758 -0.00270 0.00000 -0.02714 -0.02667 -0.01909 D109 -2.61158 0.00087 0.00000 0.11191 0.11127 -2.50032 Item Value Threshold Converged? Maximum Force 0.005042 0.000450 NO RMS Force 0.001843 0.000300 NO Maximum Displacement 0.085444 0.001800 NO RMS Displacement 0.013456 0.001200 NO Predicted change in Energy=-1.001076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122976 1.534179 -0.240060 2 1 0 0.018208 1.235961 -1.273534 3 1 0 -0.222215 2.538782 -0.095539 4 6 0 1.140689 0.877275 0.432199 5 1 0 1.389071 1.077136 1.455417 6 6 0 1.483701 -0.332477 -0.195473 7 1 0 2.367351 -0.918410 -0.030905 8 1 0 1.234814 -0.339265 -1.248086 9 6 0 -1.563981 0.466645 0.285657 10 1 0 -1.718416 0.968638 1.217673 11 1 0 -2.247899 0.755817 -0.498395 12 6 0 -1.106635 -0.828547 0.051256 13 1 0 -1.557855 -1.185700 -0.865586 14 6 0 0.058384 -1.592705 0.286844 15 1 0 0.149479 -2.322727 -0.504531 16 1 0 0.450897 -1.933131 1.223155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080731 0.000000 3 H 1.072040 1.772800 0.000000 4 C 1.385351 2.073197 2.212831 0.000000 5 H 2.164839 3.058049 2.671725 1.071734 0.000000 6 C 2.310404 2.402059 3.341297 1.405393 2.172879 7 H 3.331090 3.421099 4.319977 2.223431 2.673647 8 H 2.400436 1.990506 3.425559 2.076580 3.055964 9 C 2.064421 2.350797 2.497879 2.739587 3.234433 10 H 2.415687 3.048513 2.535447 2.966446 3.118456 11 H 2.508711 2.442666 2.728489 3.516147 4.141036 12 C 2.679419 2.698617 3.484631 2.847001 3.439745 13 H 3.257947 2.918019 4.030964 3.636241 4.380851 14 C 3.171625 3.230750 4.158622 2.700613 3.203801 15 H 3.866054 3.643193 4.892821 3.478501 4.115465 16 H 3.777667 4.057563 4.710630 2.999968 3.161617 6 7 8 9 10 6 C 0.000000 7 H 1.072957 0.000000 8 H 1.081659 1.760562 0.000000 9 C 3.187232 4.180187 3.291674 0.000000 10 H 3.734090 4.670480 4.063513 1.069813 0.000000 11 H 3.898844 4.931746 3.727000 1.079862 1.808461 12 C 2.648924 3.476120 2.722145 1.393424 2.228155 13 H 3.229257 4.021863 2.943086 2.013862 3.001153 14 C 1.962735 2.426307 2.304585 2.621639 3.253296 15 H 2.415938 2.667468 2.380115 3.367631 4.157895 16 H 2.375138 2.505019 3.043348 3.270712 3.623011 11 12 13 14 15 11 H 0.000000 12 C 2.028499 0.000000 13 H 2.092959 1.082477 0.000000 14 C 3.383947 1.413050 2.026321 0.000000 15 H 3.901908 2.029605 2.082829 1.080512 0.000000 16 H 4.180630 2.240392 2.992754 1.070809 1.796534 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 -0.697852 -1.361823 -0.277566 2 1 0 -0.505119 -1.140615 -1.317711 3 1 0 -0.768433 -2.419684 -0.118766 4 6 0 -1.366259 -0.352119 0.395431 5 1 0 -1.653132 -0.426912 1.425345 6 6 0 -1.223072 0.887925 -0.250260 7 1 0 -1.805433 1.773848 -0.085233 8 1 0 -1.011490 0.784369 -1.305956 9 6 0 1.281438 -1.029772 0.206159 10 1 0 1.246082 -1.540873 1.145320 11 1 0 1.783527 -1.572127 -0.581152 12 6 0 1.360178 0.338294 -0.046479 13 1 0 1.897136 0.480181 -0.975619 14 6 0 0.589492 1.498852 0.189865 15 1 0 0.774683 2.196966 -0.613781 16 1 0 0.378633 1.976698 1.124656 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4649817 4.0717788 2.4211514 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 230.8559706431 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) = -231.577600976 A.U. after 14 cycles Convg = 0.3600D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005598569 0.000694509 -0.011743835 2 1 0.001757947 0.008162286 0.002897716 3 1 -0.000274219 -0.000664087 0.014227323 4 6 -0.009607135 0.002821925 -0.011416568 5 1 0.004397328 0.004326190 -0.001613708 6 6 -0.013333716 -0.019809996 -0.013344584 7 1 0.000937693 0.002331625 0.013666575 8 1 0.008503512 0.000448315 0.002322967 9 6 0.003474547 -0.019026255 0.003224791 10 1 0.008516369 -0.001758593 0.004117627 11 1 -0.006063201 0.007177450 0.009772811 12 6 -0.018785643 -0.000985804 -0.025495208 13 1 0.002851860 0.002638057 -0.002685237 14 6 0.009720763 0.015174769 -0.000051221 15 1 0.005200651 -0.008144090 0.009783711 16 1 -0.002895323 0.006613700 0.006336841 ------------------------------------------------------------------- Cartesian Forces: Max 0.025495208 RMS 0.009167989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005661001 RMS 0.001834056 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00340 0.01816 0.01916 0.02251 0.03174 Eigenvalues --- 0.03337 0.03528 0.03584 0.03780 0.04194 Eigenvalues --- 0.04319 0.04360 0.04586 0.04766 0.05135 Eigenvalues --- 0.05537 0.05610 0.05685 0.05971 0.06588 Eigenvalues --- 0.06948 0.07106 0.07308 0.09127 0.09346 Eigenvalues --- 0.09386 0.09923 0.11154 0.23769 0.24699 Eigenvalues --- 0.25653 0.26790 0.27371 0.27559 0.28222 Eigenvalues --- 0.28588 0.30453 0.32768 0.33695 0.35266 Eigenvalues --- 0.36525 0.36526 Eigenvectors required to have negative eigenvalues: D106 R21 D93 D100 D103 1 -0.35374 0.26220 0.23463 -0.23102 -0.22269 D109 D104 D89 R24 R22 1 -0.20551 -0.20294 0.18173 0.18098 0.17769 RFO step: Lambda0=4.007126594D-03 Lambda=-1.44014383D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.193 Iteration 1 RMS(Cart)= 0.01281641 RMS(Int)= 0.00094621 Iteration 2 RMS(Cart)= 0.00040725 RMS(Int)= 0.00063628 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00063628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04229 -0.00045 0.00000 0.00061 0.00034 2.04263 R2 2.02586 -0.00035 0.00000 0.00099 0.00108 2.02694 R3 2.61793 -0.00459 0.00000 -0.01004 -0.01003 2.60790 R4 3.90119 0.00145 0.00000 -0.00574 -0.00583 3.89536 R5 4.56499 0.00034 0.00000 0.02616 0.02633 4.59131 R6 4.74078 0.00129 0.00000 -0.00058 -0.00101 4.73976 R7 5.06337 0.00096 0.00000 0.03316 0.03398 5.09734 R8 4.44236 0.00060 0.00000 0.01487 0.01444 4.45680 R9 5.09965 0.00134 0.00000 0.07382 0.07470 5.17434 R10 4.72031 0.00136 0.00000 0.00863 0.00852 4.72883 R11 2.02528 0.00029 0.00000 0.00113 0.00113 2.02641 R12 2.65581 0.00235 0.00000 0.01846 0.01854 2.67435 R13 5.17707 -0.00193 0.00000 -0.02258 -0.02284 5.15423 R14 5.60577 -0.00376 0.00000 0.01513 0.01536 5.62113 R15 5.38005 0.00203 0.00000 0.01508 0.01547 5.39553 R16 5.10342 -0.00146 0.00000 -0.05181 -0.05318 5.05024 R17 5.66912 -0.00117 0.00000 0.07546 0.07554 5.74466 R18 2.02760 0.00154 0.00000 0.00191 0.00222 2.02982 R19 2.04404 -0.00030 0.00000 0.00137 0.00157 2.04561 R20 5.00574 0.00172 0.00000 -0.03173 -0.03233 4.97341 R21 3.70903 -0.00429 0.00000 -0.14130 -0.14213 3.56690 R22 4.56546 -0.00226 0.00000 -0.09842 -0.09895 4.46651 R23 4.48836 -0.00128 0.00000 -0.03173 -0.03148 4.45688 R24 4.58506 -0.00161 0.00000 -0.09644 -0.09632 4.48873 R25 5.14411 0.00273 0.00000 0.06855 0.06885 5.21296 R26 4.35503 -0.00191 0.00000 -0.05803 -0.05856 4.29647 R27 2.02165 -0.00022 0.00000 0.00242 0.00278 2.02443 R28 2.04064 -0.00062 0.00000 0.00115 0.00119 2.04183 R29 2.63319 -0.00324 0.00000 -0.00395 -0.00371 2.62948 R30 2.04559 0.00022 0.00000 0.00035 0.00035 2.04593 R31 2.67028 0.00566 0.00000 0.02437 0.02505 2.69533 R32 2.04187 0.00174 0.00000 0.00203 0.00214 2.04401 R33 2.02354 -0.00022 0.00000 0.00399 0.00533 2.02887 A1 1.93508 0.00044 0.00000 0.00410 0.00398 1.93906 A2 1.98713 0.00185 0.00000 0.00746 0.00737 1.99451 A3 2.02479 -0.00038 0.00000 0.00527 0.00510 2.02989 A4 1.29148 0.00003 0.00000 0.00720 0.00713 1.29861 A5 2.23379 -0.00203 0.00000 -0.01639 -0.01619 2.21760 A6 1.46318 -0.00009 0.00000 0.00111 0.00119 1.46437 A7 1.57112 0.00032 0.00000 0.01397 0.01387 1.58499 A8 2.29683 -0.00077 0.00000 0.00173 0.00128 2.29812 A9 2.21069 0.00007 0.00000 -0.00544 -0.00548 2.20521 A10 0.75119 -0.00046 0.00000 -0.00437 -0.00437 0.74681 A11 0.89968 -0.00090 0.00000 -0.00939 -0.00959 0.89009 A12 0.80086 -0.00082 0.00000 -0.00292 -0.00286 0.79799 A13 2.14733 -0.00046 0.00000 -0.00659 -0.00660 2.14073 A14 1.95060 0.00102 0.00000 0.00611 0.00553 1.95613 A15 1.68419 0.00109 0.00000 0.00851 0.00851 1.69271 A16 1.98586 0.00036 0.00000 0.00138 0.00089 1.98675 A17 2.12982 -0.00055 0.00000 -0.01079 -0.01081 2.11901 A18 1.88370 0.00006 0.00000 -0.00991 -0.01001 1.87369 A19 1.53562 -0.00036 0.00000 -0.00942 -0.00948 1.52613 A20 2.00691 0.00077 0.00000 -0.01631 -0.01676 1.99016 A21 1.89107 0.00009 0.00000 -0.00175 -0.00201 1.88906 A22 1.54706 -0.00035 0.00000 0.00437 0.00469 1.55175 A23 1.65896 -0.00042 0.00000 -0.01781 -0.01823 1.64072 A24 1.96060 -0.00078 0.00000 -0.02371 -0.02406 1.93654 A25 1.00555 0.00015 0.00000 0.00720 0.00704 1.01259 A26 1.20968 -0.00083 0.00000 -0.00085 -0.00132 1.20836 A27 0.78566 -0.00046 0.00000 -0.00506 -0.00521 0.78045 A28 1.21979 -0.00017 0.00000 0.00701 0.00680 1.22659 A29 1.30511 -0.00156 0.00000 0.00110 0.00080 1.30591 A30 0.78480 0.00050 0.00000 -0.00751 -0.00805 0.77675 A31 2.21752 -0.00224 0.00000 -0.03235 -0.03293 2.18460 A32 1.96478 0.00015 0.00000 -0.01081 -0.01210 1.95267 A33 2.25424 0.00128 0.00000 0.03213 0.03177 2.28601 A34 1.91275 0.00092 0.00000 -0.01007 -0.01222 1.90054 A35 2.33062 0.00182 0.00000 0.02353 0.02322 2.35384 A36 1.59537 0.00045 0.00000 0.02909 0.02935 1.62472 A37 1.46911 0.00090 0.00000 0.00122 0.00234 1.47144 A38 1.31116 0.00112 0.00000 0.01754 0.01786 1.32901 A39 2.06799 0.00142 0.00000 0.02923 0.02815 2.09614 A40 0.81975 0.00168 0.00000 0.01026 0.01034 0.83009 A41 0.91844 0.00052 0.00000 0.00659 0.00609 0.92452 A42 0.76856 0.00055 0.00000 0.00565 0.00496 0.77352 A43 0.74626 -0.00022 0.00000 -0.00048 -0.00051 0.74575 A44 0.82570 -0.00027 0.00000 0.00230 0.00224 0.82794 A45 2.11932 -0.00072 0.00000 0.01269 0.01263 2.13195 A46 1.42736 0.00042 0.00000 0.00019 0.00008 1.42745 A47 0.86782 -0.00136 0.00000 -0.00363 -0.00357 0.86425 A48 1.39107 -0.00060 0.00000 0.00905 0.00923 1.40030 A49 1.57805 0.00034 0.00000 0.00936 0.00909 1.58714 A50 2.17621 0.00070 0.00000 0.01942 0.01978 2.19598 A51 2.24460 -0.00006 0.00000 0.00328 0.00309 2.24769 A52 1.99925 -0.00059 0.00000 -0.01247 -0.01281 1.98644 A53 2.25246 -0.00004 0.00000 -0.01275 -0.01386 2.23861 A54 1.91202 0.00032 0.00000 0.00338 0.00366 1.91569 A55 0.89691 -0.00033 0.00000 0.00326 0.00298 0.89989 A56 0.92087 0.00031 0.00000 -0.00208 -0.00250 0.91838 A57 1.97159 0.00068 0.00000 0.00188 0.00165 1.97324 A58 1.68770 -0.00236 0.00000 -0.03400 -0.03450 1.65320 A59 0.76452 -0.00070 0.00000 -0.00588 -0.00607 0.75846 A60 0.93154 0.00035 0.00000 0.00505 0.00461 0.93616 A61 0.75195 0.00113 0.00000 0.00366 0.00333 0.75528 A62 1.58116 0.00064 0.00000 0.00580 0.00572 1.58688 A63 1.72329 -0.00100 0.00000 -0.03858 -0.03886 1.68443 A64 0.76295 0.00006 0.00000 -0.00510 -0.00549 0.75747 A65 2.26537 -0.00013 0.00000 0.00033 0.00004 2.26541 A66 1.73408 -0.00055 0.00000 -0.00943 -0.00992 1.72416 A67 1.97199 0.00019 0.00000 0.00490 0.00452 1.97651 A68 1.76761 0.00059 0.00000 -0.01524 -0.01606 1.75155 A69 1.58436 0.00032 0.00000 0.00852 0.00858 1.59294 A70 1.88846 0.00173 0.00000 -0.00180 -0.00210 1.88636 A71 2.41166 -0.00340 0.00000 -0.02342 -0.02563 2.38603 A72 1.88227 0.00167 0.00000 -0.00348 -0.00310 1.87917 A73 0.89116 0.00058 0.00000 0.01030 0.01038 0.90154 A74 0.84173 0.00078 0.00000 0.01104 0.01104 0.85277 A75 2.24409 0.00136 0.00000 0.01347 0.01319 2.25727 A76 0.76098 0.00082 0.00000 0.01218 0.01185 0.77283 A77 2.22998 0.00122 0.00000 0.04617 0.04602 2.27600 A78 1.58241 0.00009 0.00000 0.02770 0.02766 1.61007 A79 1.42431 0.00134 0.00000 0.03121 0.03228 1.45658 A80 1.40668 0.00070 0.00000 -0.00087 -0.00053 1.40616 A81 2.17508 0.00203 0.00000 0.05097 0.05049 2.22557 A82 1.88890 0.00096 0.00000 -0.01703 -0.01760 1.87130 A83 2.23944 -0.00238 0.00000 -0.02617 -0.02993 2.20951 A84 1.97656 -0.00030 0.00000 -0.02807 -0.03121 1.94535 D1 3.11429 -0.00140 0.00000 -0.00655 -0.00627 3.10802 D2 -0.37334 -0.00143 0.00000 -0.04235 -0.04220 -0.41553 D3 -1.12909 -0.00063 0.00000 -0.00511 -0.00520 -1.13428 D4 -1.33963 -0.00186 0.00000 -0.00370 -0.00341 -1.34304 D5 0.54699 -0.00227 0.00000 0.00096 0.00123 0.54821 D6 -2.94064 -0.00230 0.00000 -0.03484 -0.03470 -2.97534 D7 2.58680 -0.00151 0.00000 0.00240 0.00230 2.58909 D8 2.37625 -0.00274 0.00000 0.00381 0.00409 2.38034 D9 -1.64476 0.00001 0.00000 0.00608 0.00613 -1.63863 D10 1.15079 -0.00002 0.00000 -0.02972 -0.02980 1.12100 D11 0.39505 0.00078 0.00000 0.00752 0.00720 0.40225 D12 0.18450 -0.00045 0.00000 0.00893 0.00899 0.19349 D13 -2.89199 0.00252 0.00000 0.03310 0.03282 -2.85917 D14 2.87692 0.00289 0.00000 0.03620 0.03637 2.91329 D15 1.61456 0.00286 0.00000 0.02719 0.02733 1.64188 D16 -2.70275 0.00375 0.00000 0.00656 0.00710 -2.69565 D17 -2.41502 0.00172 0.00000 -0.00136 -0.00199 -2.41701 D18 -2.92929 0.00209 0.00000 0.00173 0.00156 -2.92774 D19 2.09153 0.00206 0.00000 -0.00727 -0.00749 2.08404 D20 -2.22578 0.00295 0.00000 -0.02790 -0.02771 -2.25349 D21 2.85600 0.00153 0.00000 -0.00216 -0.00288 2.85313 D22 2.34173 0.00190 0.00000 0.00094 0.00067 2.34240 D23 1.07936 0.00187 0.00000 -0.00807 -0.00837 1.07100 D24 3.04524 0.00276 0.00000 -0.02870 -0.02859 3.01665 D25 -2.00850 -0.00007 0.00000 0.00926 0.00938 -1.99912 D26 2.87490 0.00020 0.00000 -0.01749 -0.01663 2.85827 D27 0.42693 0.00161 0.00000 0.07123 0.07132 0.49825 D28 -1.12384 -0.00054 0.00000 0.04343 0.04423 -1.07961 D29 -0.60873 0.00019 0.00000 -0.05196 -0.05114 -0.65987 D30 -3.05669 0.00159 0.00000 0.03676 0.03681 -3.01989 D31 1.67572 -0.00056 0.00000 0.00895 0.00972 1.68544 D32 -2.61276 0.00063 0.00000 -0.02249 -0.02193 -2.63469 D33 1.22246 0.00204 0.00000 0.06624 0.06601 1.28848 D34 -0.32831 -0.00011 0.00000 0.03843 0.03893 -0.28939 D35 -2.39330 0.00153 0.00000 -0.01638 -0.01615 -2.40946 D36 1.44192 0.00294 0.00000 0.07234 0.07179 1.51371 D37 -0.10886 0.00079 0.00000 0.04454 0.04470 -0.06415 D38 2.67615 -0.00145 0.00000 -0.00785 -0.00777 2.66838 D39 1.66118 -0.00202 0.00000 -0.00822 -0.00806 1.65312 D40 2.50522 -0.00361 0.00000 0.00013 0.00015 2.50537 D41 -1.40741 -0.00224 0.00000 -0.03148 -0.03100 -1.43842 D42 -2.42239 -0.00280 0.00000 -0.03184 -0.03130 -2.45369 D43 -1.57834 -0.00439 0.00000 -0.02350 -0.02309 -1.60143 D44 -1.84851 -0.00135 0.00000 -0.00267 -0.00294 -1.85145 D45 -2.86348 -0.00191 0.00000 -0.00304 -0.00324 -2.86672 D46 -2.01944 -0.00350 0.00000 0.00531 0.00498 -2.01447 D47 -2.18565 -0.00219 0.00000 0.00105 0.00135 -2.18430 D48 3.08257 -0.00275 0.00000 0.00068 0.00105 3.08362 D49 -2.35658 -0.00434 0.00000 0.00903 0.00926 -2.34731 D50 -1.12151 0.00050 0.00000 -0.00158 -0.00178 -1.12329 D51 2.58982 -0.00096 0.00000 -0.00504 -0.00503 2.58479 D52 -2.57406 0.00126 0.00000 0.00796 0.00794 -2.56612 D53 -3.13684 -0.00049 0.00000 -0.00460 -0.00452 -3.14137 D54 1.56665 0.00135 0.00000 -0.00573 -0.00613 1.56052 D55 2.68596 0.00357 0.00000 0.00727 0.00683 2.69279 D56 2.12317 0.00182 0.00000 -0.00528 -0.00563 2.11754 D57 -2.65038 -0.00213 0.00000 0.01776 0.01834 -2.63204 D58 -1.53108 0.00009 0.00000 0.03076 0.03131 -1.49977 D59 -2.09386 -0.00166 0.00000 0.01821 0.01885 -2.07502 D60 2.40968 0.00170 0.00000 0.02040 0.01996 2.42964 D61 1.39347 0.00119 0.00000 0.01342 0.01349 1.40696 D62 1.51455 0.00284 0.00000 -0.03261 -0.03270 1.48185 D63 -1.63929 0.00178 0.00000 0.01660 0.01603 -1.62326 D64 -2.65550 0.00127 0.00000 0.00962 0.00956 -2.64594 D65 -2.53442 0.00292 0.00000 -0.03641 -0.03663 -2.57105 D66 2.89855 0.00172 0.00000 0.02589 0.02532 2.92386 D67 1.88234 0.00121 0.00000 0.01892 0.01884 1.90118 D68 2.00342 0.00286 0.00000 -0.02712 -0.02734 1.97607 D69 -3.04847 0.00230 0.00000 0.02379 0.02326 -3.02521 D70 2.21851 0.00179 0.00000 0.01681 0.01679 2.23530 D71 2.33959 0.00343 0.00000 -0.02922 -0.02940 2.31019 D72 2.90054 -0.00392 0.00000 -0.02662 -0.02687 2.87367 D73 -2.87155 -0.00423 0.00000 -0.03404 -0.03431 -2.90585 D74 2.67900 -0.00502 0.00000 -0.02152 -0.02107 2.65793 D75 -1.60682 -0.00325 0.00000 -0.02686 -0.02718 -1.63400 D76 -2.81027 -0.00278 0.00000 0.03232 0.03242 -2.77785 D77 -2.29917 -0.00310 0.00000 0.02490 0.02499 -2.27419 D78 -3.03181 -0.00388 0.00000 0.03742 0.03822 -2.99360 D79 -1.03445 -0.00212 0.00000 0.03208 0.03211 -1.00234 D80 2.45421 -0.00268 0.00000 0.03181 0.03258 2.48679 D81 2.96531 -0.00300 0.00000 0.02439 0.02514 2.99045 D82 2.23267 -0.00379 0.00000 0.03691 0.03837 2.27104 D83 -2.05315 -0.00202 0.00000 0.03157 0.03227 -2.02089 D84 -1.75583 -0.00217 0.00000 0.02045 0.02121 -1.73462 D85 -0.92697 0.00119 0.00000 0.00945 0.01006 -0.91691 D86 0.24369 0.00067 0.00000 -0.01583 -0.01693 0.22676 D87 -0.16630 0.00102 0.00000 -0.01280 -0.01344 -0.17973 D88 -1.81729 0.00009 0.00000 -0.01629 -0.01667 -1.83397 D89 0.77185 0.00120 0.00000 -0.08817 -0.08714 0.68471 D90 -1.61259 0.00094 0.00000 -0.03849 -0.03903 -1.65161 D91 -2.02258 0.00129 0.00000 -0.03547 -0.03553 -2.05811 D92 2.60961 0.00035 0.00000 -0.03896 -0.03877 2.57084 D93 -1.08443 0.00146 0.00000 -0.11084 -0.10923 -1.19366 D94 2.07249 0.00177 0.00000 0.01007 0.00961 2.08210 D95 1.66250 0.00212 0.00000 0.01310 0.01310 1.67560 D96 0.01150 0.00118 0.00000 0.00961 0.00987 0.02137 D97 2.60065 0.00229 0.00000 -0.06227 -0.06060 2.54005 D98 -0.21238 -0.00094 0.00000 0.04070 0.04146 -0.17093 D99 -2.05721 -0.00260 0.00000 -0.00818 -0.00789 -2.06510 D100 1.74475 0.00005 0.00000 0.11807 0.11704 1.86179 D101 0.19440 -0.00134 0.00000 0.03468 0.03553 0.22993 D102 -1.65042 -0.00300 0.00000 -0.01420 -0.01382 -1.66424 D103 2.15154 -0.00036 0.00000 0.11205 0.11111 2.26265 D104 -0.76466 -0.00182 0.00000 0.09881 0.09840 -0.66625 D105 -2.60948 -0.00349 0.00000 0.04993 0.04905 -2.56042 D106 1.19248 -0.00084 0.00000 0.17618 0.17398 1.36646 D107 1.82573 -0.00070 0.00000 0.02745 0.02836 1.85409 D108 -0.01909 -0.00236 0.00000 -0.02143 -0.02099 -0.04008 D109 -2.50032 0.00029 0.00000 0.10482 0.10394 -2.39638 Item Value Threshold Converged? Maximum Force 0.005661 0.000450 NO RMS Force 0.001834 0.000300 NO Maximum Displacement 0.070132 0.001800 NO RMS Displacement 0.012891 0.001200 NO Predicted change in Energy=-1.403333D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123926 1.539175 -0.249846 2 1 0 0.018792 1.253636 -1.287045 3 1 0 -0.210470 2.545820 -0.090667 4 6 0 1.137758 0.884020 0.419059 5 1 0 1.379523 1.085897 1.444092 6 6 0 1.459158 -0.355123 -0.184287 7 1 0 2.356384 -0.917197 -0.003122 8 1 0 1.257229 -0.350407 -1.247767 9 6 0 -1.554595 0.468724 0.284767 10 1 0 -1.726538 0.967503 1.217132 11 1 0 -2.245157 0.753189 -0.496042 12 6 0 -1.115799 -0.834621 0.072854 13 1 0 -1.575299 -1.200148 -0.836765 14 6 0 0.089495 -1.570044 0.274770 15 1 0 0.157205 -2.298711 -0.521730 16 1 0 0.446955 -1.970243 1.204688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080911 0.000000 3 H 1.072610 1.775843 0.000000 4 C 1.380042 2.073522 2.199800 0.000000 5 H 2.156712 3.055951 2.648573 1.072332 0.000000 6 C 2.318514 2.424632 3.348417 1.415204 2.175891 7 H 3.328438 3.438795 4.311483 2.215326 2.657267 8 H 2.418830 2.026875 3.446904 2.077593 3.053527 9 C 2.061337 2.358437 2.502388 2.727503 3.214652 10 H 2.429619 3.065771 2.549487 2.974573 3.116592 11 H 2.508174 2.449815 2.741861 3.506942 4.124696 12 C 2.697399 2.738145 3.503389 2.855189 3.434431 13 H 3.276542 2.960563 4.056069 3.644384 4.377132 14 C 3.153355 3.227605 4.142929 2.672472 3.175769 15 H 3.847648 3.636487 4.877548 3.460686 4.100499 16 H 3.812615 4.097005 4.743941 3.039941 3.204215 6 7 8 9 10 6 C 0.000000 7 H 1.074132 0.000000 8 H 1.082491 1.754575 0.000000 9 C 3.159343 4.159257 3.305448 0.000000 10 H 3.723168 4.659545 4.088456 1.071284 0.000000 11 H 3.879110 4.920095 3.748295 1.080489 1.802737 12 C 2.631814 3.473996 2.758580 1.391459 2.220366 13 H 3.216788 4.029038 2.985665 2.010820 2.989996 14 C 1.887523 2.375335 2.273595 2.619105 3.259627 15 H 2.363575 2.648382 2.352248 3.352521 4.152142 16 H 2.358478 2.492715 3.048762 3.286491 3.654392 11 12 13 14 15 11 H 0.000000 12 C 2.029835 0.000000 13 H 2.092924 1.082662 0.000000 14 C 3.382627 1.426307 2.035650 0.000000 15 H 3.884082 2.029194 2.075489 1.081644 0.000000 16 H 4.190111 2.238948 2.974909 1.073631 1.781113 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 -0.761895 -1.333078 -0.282233 2 1 0 -0.568202 -1.134041 -1.326855 3 1 0 -0.889830 -2.383438 -0.106534 4 6 0 -1.379090 -0.296516 0.387936 5 1 0 -1.660330 -0.361352 1.420698 6 6 0 -1.149656 0.952332 -0.236995 7 1 0 -1.713038 1.848402 -0.054184 8 1 0 -0.994190 0.847421 -1.303115 9 6 0 1.225867 -1.083494 0.203173 10 1 0 1.187945 -1.595669 1.143327 11 1 0 1.708358 -1.647728 -0.581875 12 6 0 1.386106 0.278891 -0.030036 13 1 0 1.936939 0.399066 -0.954319 14 6 0 0.619864 1.464378 0.174529 15 1 0 0.853957 2.140824 -0.636380 16 1 0 0.491215 1.991441 1.100994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4692220 4.1192240 2.4324064 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 231.2633589835 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) = -231.579326580 A.U. after 14 cycles Convg = 0.5050D-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 0.016703454 0.005346327 -0.012131447 2 1 0.000193313 0.006349351 0.003541354 3 1 -0.001675967 -0.001419601 0.013574879 4 6 -0.015277469 0.004670165 -0.007797294 5 1 0.004756327 0.004613097 -0.001789014 6 6 -0.014050073 -0.025275635 -0.013833345 7 1 0.001155864 0.002523154 0.012417582 8 1 0.006941199 0.000279140 0.002215746 9 6 -0.007386480 -0.027337903 0.006889464 10 1 0.012375904 0.000917789 0.002828674 11 1 -0.005962570 0.006690086 0.009349166 12 6 -0.017833601 0.007753054 -0.030157002 13 1 0.002438090 0.002138749 -0.002307418 14 6 0.013441697 0.012206128 0.002139550 15 1 0.005856869 -0.007496078 0.008741239 16 1 -0.001676556 0.008042175 0.006317865 ------------------------------------------------------------------- Cartesian Forces: Max 0.030157002 RMS 0.010600368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008240615 RMS 0.002010007 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00082 0.01765 0.01930 0.02223 0.03158 Eigenvalues --- 0.03336 0.03506 0.03563 0.03784 0.04208 Eigenvalues --- 0.04335 0.04376 0.04572 0.04871 0.05107 Eigenvalues --- 0.05543 0.05653 0.05807 0.06018 0.06579 Eigenvalues --- 0.06967 0.07189 0.07390 0.09165 0.09324 Eigenvalues --- 0.09612 0.09982 0.11168 0.23545 0.24535 Eigenvalues --- 0.25510 0.26497 0.27162 0.27431 0.27861 Eigenvalues --- 0.28465 0.30272 0.32691 0.33559 0.35180 Eigenvalues --- 0.36525 0.36526 Eigenvectors required to have negative eigenvalues: D106 R21 D100 R22 R24 1 -0.31945 0.30970 -0.22826 0.22616 0.21926 D103 D109 D104 D89 D93 1 -0.21909 -0.20647 -0.17593 0.15166 0.14554 RFO step: Lambda0=2.376661095D-03 Lambda=-1.45452933D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.627 Iteration 1 RMS(Cart)= 0.02113207 RMS(Int)= 0.00099120 Iteration 2 RMS(Cart)= 0.00065461 RMS(Int)= 0.00057793 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00057793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04263 -0.00038 0.00000 -0.00484 -0.00450 2.03813 R2 2.02694 -0.00089 0.00000 -0.00105 -0.00102 2.02592 R3 2.60790 -0.00605 0.00000 0.00170 0.00201 2.60991 R4 3.89536 0.00366 0.00000 0.00294 0.00311 3.89847 R5 4.59131 0.00051 0.00000 -0.02544 -0.02526 4.56606 R6 4.73976 0.00274 0.00000 -0.00863 -0.00850 4.73126 R7 5.09734 0.00065 0.00000 -0.00951 -0.00968 5.08766 R8 4.45680 0.00135 0.00000 -0.01325 -0.01301 4.44379 R9 5.17434 0.00020 0.00000 -0.02255 -0.02266 5.15168 R10 4.72883 0.00216 0.00000 -0.00799 -0.00789 4.72094 R11 2.02641 0.00023 0.00000 0.00039 0.00039 2.02680 R12 2.67435 0.00471 0.00000 -0.02052 -0.02014 2.65421 R13 5.15423 -0.00134 0.00000 0.00922 0.00928 5.16352 R14 5.62113 -0.00460 0.00000 -0.03303 -0.03274 5.58839 R15 5.39553 0.00166 0.00000 0.00706 0.00627 5.40180 R16 5.05024 -0.00104 0.00000 0.04117 0.04067 5.09091 R17 5.74466 -0.00074 0.00000 -0.09489 -0.09524 5.64941 R18 2.02982 0.00216 0.00000 -0.00134 -0.00073 2.02909 R19 2.04561 -0.00003 0.00000 -0.00523 -0.00478 2.04084 R20 4.97341 0.00217 0.00000 0.05819 0.05660 5.03001 R21 3.56690 -0.00544 0.00000 0.13974 0.13926 3.70616 R22 4.46651 -0.00325 0.00000 0.09074 0.09118 4.55769 R23 4.45688 -0.00210 0.00000 0.03439 0.03449 4.49137 R24 4.48873 -0.00220 0.00000 0.10192 0.10140 4.59014 R25 5.21296 0.00280 0.00000 -0.01934 -0.01924 5.19373 R26 4.29647 -0.00250 0.00000 0.05900 0.05979 4.35626 R27 2.02443 -0.00006 0.00000 -0.00302 -0.00289 2.02154 R28 2.04183 -0.00139 0.00000 -0.00237 -0.00226 2.03957 R29 2.62948 -0.00545 0.00000 -0.00291 -0.00264 2.62683 R30 2.04593 0.00018 0.00000 -0.00124 -0.00124 2.04470 R31 2.69533 0.00824 0.00000 -0.02591 -0.02525 2.67008 R32 2.04401 0.00246 0.00000 -0.00260 -0.00251 2.04150 R33 2.02887 -0.00015 0.00000 -0.00512 -0.00386 2.02500 A1 1.93906 0.00034 0.00000 -0.00028 -0.00040 1.93866 A2 1.99451 0.00229 0.00000 0.01371 0.01353 2.00803 A3 2.02989 -0.00107 0.00000 -0.00407 -0.00416 2.02573 A4 1.29861 -0.00051 0.00000 -0.00394 -0.00392 1.29469 A5 2.21760 -0.00164 0.00000 -0.00722 -0.00690 2.21070 A6 1.46437 -0.00071 0.00000 -0.00524 -0.00523 1.45914 A7 1.58499 -0.00005 0.00000 -0.01179 -0.01188 1.57311 A8 2.29812 -0.00174 0.00000 -0.00510 -0.00504 2.29308 A9 2.20521 -0.00042 0.00000 0.00788 0.00758 2.21280 A10 0.74681 -0.00069 0.00000 0.00119 0.00112 0.74793 A11 0.89009 -0.00111 0.00000 0.00210 0.00215 0.89224 A12 0.79799 -0.00147 0.00000 0.00531 0.00544 0.80343 A13 2.14073 -0.00028 0.00000 -0.00985 -0.00985 2.13087 A14 1.95613 0.00103 0.00000 0.02368 0.02348 1.97962 A15 1.69271 0.00159 0.00000 -0.00111 -0.00168 1.69103 A16 1.98675 0.00086 0.00000 -0.00146 -0.00314 1.98361 A17 2.11901 -0.00056 0.00000 -0.00091 -0.00141 2.11760 A18 1.87369 0.00015 0.00000 0.01227 0.01233 1.88602 A19 1.52613 -0.00027 0.00000 0.00657 0.00687 1.53300 A20 1.99016 0.00087 0.00000 0.02768 0.02761 2.01776 A21 1.88906 0.00017 0.00000 0.00410 0.00425 1.89331 A22 1.55175 -0.00028 0.00000 -0.00857 -0.00777 1.54398 A23 1.64072 -0.00061 0.00000 0.02280 0.02248 1.66320 A24 1.93654 -0.00071 0.00000 0.01965 0.01920 1.95574 A25 1.01259 0.00026 0.00000 -0.01257 -0.01297 0.99962 A26 1.20836 -0.00081 0.00000 -0.01171 -0.01269 1.19567 A27 0.78045 -0.00057 0.00000 0.00146 0.00149 0.78194 A28 1.22659 0.00026 0.00000 -0.02057 -0.02109 1.20550 A29 1.30591 -0.00118 0.00000 -0.02750 -0.02850 1.27741 A30 0.77675 0.00087 0.00000 0.00580 0.00548 0.78224 A31 2.18460 -0.00187 0.00000 0.00969 0.00834 2.19294 A32 1.95267 -0.00049 0.00000 0.03583 0.03498 1.98765 A33 2.28601 0.00137 0.00000 -0.02844 -0.02965 2.25636 A34 1.90054 0.00101 0.00000 0.01733 0.01551 1.91605 A35 2.35384 0.00236 0.00000 -0.02385 -0.02384 2.33000 A36 1.62472 0.00025 0.00000 -0.02608 -0.02625 1.59847 A37 1.47144 0.00103 0.00000 -0.00335 -0.00314 1.46831 A38 1.32901 0.00118 0.00000 -0.01463 -0.01383 1.31519 A39 2.09614 0.00183 0.00000 -0.02671 -0.02708 2.06906 A40 0.83009 0.00243 0.00000 -0.00626 -0.00613 0.82396 A41 0.92452 0.00101 0.00000 -0.01290 -0.01287 0.91166 A42 0.77352 0.00091 0.00000 -0.00772 -0.00832 0.76520 A43 0.74575 -0.00047 0.00000 0.00051 0.00052 0.74627 A44 0.82794 -0.00055 0.00000 0.00299 0.00301 0.83095 A45 2.13195 -0.00196 0.00000 -0.01403 -0.01399 2.11796 A46 1.42745 0.00030 0.00000 -0.00201 -0.00202 1.42542 A47 0.86425 -0.00181 0.00000 -0.00193 -0.00182 0.86243 A48 1.40030 -0.00160 0.00000 -0.01301 -0.01296 1.38734 A49 1.58714 0.00035 0.00000 -0.01176 -0.01186 1.57529 A50 2.19598 0.00018 0.00000 -0.00403 -0.00428 2.19170 A51 2.24769 -0.00046 0.00000 -0.00164 -0.00184 2.24585 A52 1.98644 -0.00045 0.00000 -0.00189 -0.00224 1.98420 A53 2.23861 0.00079 0.00000 0.00102 0.00084 2.23945 A54 1.91569 0.00021 0.00000 0.01607 0.01632 1.93201 A55 0.89989 -0.00016 0.00000 -0.00009 -0.00004 0.89985 A56 0.91838 0.00035 0.00000 0.01984 0.01974 0.93812 A57 1.97324 0.00094 0.00000 -0.00305 -0.00333 1.96991 A58 1.65320 -0.00244 0.00000 0.02507 0.02465 1.67784 A59 0.75846 -0.00072 0.00000 0.00386 0.00397 0.76242 A60 0.93616 0.00051 0.00000 0.01115 0.01102 0.94718 A61 0.75528 0.00114 0.00000 0.03086 0.03093 0.78620 A62 1.58688 0.00081 0.00000 -0.00673 -0.00690 1.57998 A63 1.68443 -0.00107 0.00000 0.05023 0.05020 1.73463 A64 0.75747 0.00038 0.00000 0.00565 0.00546 0.76292 A65 2.26541 0.00011 0.00000 -0.01090 -0.01124 2.25416 A66 1.72416 0.00043 0.00000 -0.00018 -0.00008 1.72407 A67 1.97651 0.00013 0.00000 -0.00490 -0.00550 1.97100 A68 1.75155 0.00133 0.00000 0.02774 0.02760 1.77915 A69 1.59294 0.00031 0.00000 -0.01001 -0.00998 1.58296 A70 1.88636 0.00159 0.00000 0.01779 0.01773 1.90409 A71 2.38603 -0.00266 0.00000 -0.00543 -0.00865 2.37738 A72 1.87917 0.00149 0.00000 0.02202 0.02282 1.90199 A73 0.90154 0.00129 0.00000 -0.01530 -0.01516 0.88638 A74 0.85277 0.00112 0.00000 -0.00328 -0.00352 0.84925 A75 2.25727 0.00154 0.00000 -0.00685 -0.00775 2.24952 A76 0.77283 0.00115 0.00000 -0.01170 -0.01188 0.76095 A77 2.27600 0.00112 0.00000 -0.03210 -0.03266 2.24334 A78 1.61007 -0.00034 0.00000 -0.03096 -0.03050 1.57957 A79 1.45658 0.00148 0.00000 -0.03450 -0.03400 1.42258 A80 1.40616 0.00048 0.00000 -0.00049 0.00025 1.40641 A81 2.22557 0.00251 0.00000 -0.05020 -0.05072 2.17484 A82 1.87130 0.00118 0.00000 0.03896 0.03888 1.91018 A83 2.20951 -0.00272 0.00000 0.01708 0.01444 2.22395 A84 1.94535 -0.00016 0.00000 0.01900 0.01611 1.96146 D1 3.10802 -0.00101 0.00000 -0.02432 -0.02414 3.08388 D2 -0.41553 -0.00058 0.00000 0.01118 0.01116 -0.40438 D3 -1.13428 0.00032 0.00000 -0.02453 -0.02456 -1.15884 D4 -1.34304 -0.00088 0.00000 -0.04317 -0.04301 -1.38605 D5 0.54821 -0.00328 0.00000 -0.03769 -0.03762 0.51060 D6 -2.97534 -0.00285 0.00000 -0.00219 -0.00232 -2.97766 D7 2.58909 -0.00195 0.00000 -0.03790 -0.03804 2.55106 D8 2.38034 -0.00315 0.00000 -0.05654 -0.05649 2.32385 D9 -1.63863 -0.00021 0.00000 -0.01625 -0.01615 -1.65478 D10 1.12100 0.00021 0.00000 0.01925 0.01915 1.14015 D11 0.40225 0.00112 0.00000 -0.01646 -0.01657 0.38568 D12 0.19349 -0.00008 0.00000 -0.03510 -0.03502 0.15848 D13 -2.85917 0.00185 0.00000 0.02266 0.02214 -2.83703 D14 2.91329 0.00220 0.00000 0.02890 0.02909 2.94238 D15 1.64188 0.00240 0.00000 0.02686 0.02692 1.66881 D16 -2.69565 0.00311 0.00000 0.06295 0.06386 -2.63178 D17 -2.41701 0.00139 0.00000 0.02888 0.02827 -2.38874 D18 -2.92774 0.00174 0.00000 0.03512 0.03522 -2.89251 D19 2.08404 0.00193 0.00000 0.03309 0.03306 2.11710 D20 -2.25349 0.00264 0.00000 0.06917 0.07000 -2.18349 D21 2.85313 0.00115 0.00000 0.03035 0.02992 2.88305 D22 2.34240 0.00150 0.00000 0.03659 0.03687 2.37928 D23 1.07100 0.00170 0.00000 0.03456 0.03471 1.10570 D24 3.01665 0.00241 0.00000 0.07065 0.07165 3.08830 D25 -1.99912 0.00017 0.00000 0.00338 0.00357 -1.99555 D26 2.85827 -0.00034 0.00000 0.05322 0.05323 2.91150 D27 0.49825 0.00095 0.00000 -0.04021 -0.04115 0.45710 D28 -1.07961 -0.00082 0.00000 -0.03957 -0.03903 -1.11864 D29 -0.65987 0.00015 0.00000 0.08589 0.08606 -0.57381 D30 -3.01989 0.00143 0.00000 -0.00754 -0.00832 -3.02821 D31 1.68544 -0.00034 0.00000 -0.00690 -0.00620 1.67924 D32 -2.63469 0.00057 0.00000 0.05540 0.05563 -2.57906 D33 1.28848 0.00185 0.00000 -0.03803 -0.03875 1.24973 D34 -0.28939 0.00009 0.00000 -0.03738 -0.03663 -0.32601 D35 -2.40946 0.00126 0.00000 0.06442 0.06462 -2.34484 D36 1.51371 0.00254 0.00000 -0.02901 -0.02976 1.48395 D37 -0.06415 0.00077 0.00000 -0.02836 -0.02764 -0.09180 D38 2.66838 -0.00135 0.00000 -0.02930 -0.02925 2.63913 D39 1.65312 -0.00192 0.00000 -0.02979 -0.02967 1.62345 D40 2.50537 -0.00358 0.00000 -0.05664 -0.05647 2.44890 D41 -1.43842 -0.00217 0.00000 -0.01682 -0.01676 -1.45518 D42 -2.45369 -0.00274 0.00000 -0.01731 -0.01718 -2.47087 D43 -1.60143 -0.00440 0.00000 -0.04416 -0.04398 -1.64541 D44 -1.85145 -0.00119 0.00000 -0.03394 -0.03398 -1.88543 D45 -2.86672 -0.00176 0.00000 -0.03443 -0.03440 -2.90112 D46 -2.01447 -0.00342 0.00000 -0.06127 -0.06120 -2.07566 D47 -2.18430 -0.00203 0.00000 -0.04856 -0.04834 -2.23264 D48 3.08362 -0.00260 0.00000 -0.04905 -0.04876 3.03486 D49 -2.34731 -0.00426 0.00000 -0.07590 -0.07556 -2.42287 D50 -1.12329 -0.00038 0.00000 0.00840 0.00813 -1.11516 D51 2.58479 -0.00078 0.00000 -0.02417 -0.02419 2.56060 D52 -2.56612 0.00129 0.00000 0.01889 0.01897 -2.54715 D53 -3.14137 -0.00061 0.00000 0.00070 0.00073 -3.14064 D54 1.56052 0.00162 0.00000 0.00245 0.00223 1.56275 D55 2.69279 0.00369 0.00000 0.04551 0.04539 2.73818 D56 2.11754 0.00178 0.00000 0.02732 0.02715 2.14469 D57 -2.63204 -0.00156 0.00000 -0.07223 -0.07192 -2.70396 D58 -1.49977 0.00051 0.00000 -0.02917 -0.02875 -1.52852 D59 -2.07502 -0.00140 0.00000 -0.04735 -0.04700 -2.12201 D60 2.42964 0.00107 0.00000 0.02775 0.02765 2.45729 D61 1.40696 0.00061 0.00000 0.03439 0.03463 1.44158 D62 1.48185 0.00213 0.00000 0.10397 0.10384 1.58568 D63 -1.62326 0.00164 0.00000 0.01773 0.01739 -1.60586 D64 -2.64594 0.00118 0.00000 0.02437 0.02437 -2.62157 D65 -2.57105 0.00270 0.00000 0.09395 0.09358 -2.47747 D66 2.92386 0.00149 0.00000 0.00824 0.00797 2.93183 D67 1.90118 0.00103 0.00000 0.01488 0.01495 1.91613 D68 1.97607 0.00255 0.00000 0.08447 0.08415 2.06023 D69 -3.02521 0.00191 0.00000 0.02013 0.01985 -3.00536 D70 2.23530 0.00145 0.00000 0.02677 0.02683 2.26212 D71 2.31019 0.00297 0.00000 0.09636 0.09603 2.40622 D72 2.87367 -0.00403 0.00000 -0.03212 -0.03232 2.84136 D73 -2.90585 -0.00430 0.00000 -0.03504 -0.03528 -2.94113 D74 2.65793 -0.00503 0.00000 -0.05112 -0.05097 2.60695 D75 -1.63400 -0.00293 0.00000 -0.03259 -0.03270 -1.66670 D76 -2.77785 -0.00297 0.00000 -0.06542 -0.06597 -2.84381 D77 -2.27419 -0.00325 0.00000 -0.06834 -0.06893 -2.34312 D78 -2.99360 -0.00398 0.00000 -0.08443 -0.08462 -3.07822 D79 -1.00234 -0.00188 0.00000 -0.06589 -0.06635 -1.06868 D80 2.48679 -0.00284 0.00000 -0.06454 -0.06420 2.42259 D81 2.99045 -0.00312 0.00000 -0.06746 -0.06717 2.92328 D82 2.27104 -0.00385 0.00000 -0.08355 -0.08286 2.18818 D83 -2.02089 -0.00175 0.00000 -0.06501 -0.06458 -2.08547 D84 -1.73462 -0.00218 0.00000 -0.03131 -0.03129 -1.76591 D85 -0.91691 0.00171 0.00000 -0.01963 -0.01948 -0.93639 D86 0.22676 0.00058 0.00000 0.01975 0.01928 0.24604 D87 -0.17973 0.00080 0.00000 0.02156 0.02218 -0.15756 D88 -1.83397 -0.00032 0.00000 0.01905 0.01916 -1.81481 D89 0.68471 0.00160 0.00000 0.10361 0.10359 0.78830 D90 -1.65161 0.00219 0.00000 0.04409 0.04383 -1.60778 D91 -2.05811 0.00241 0.00000 0.04591 0.04673 -2.01138 D92 2.57084 0.00129 0.00000 0.04339 0.04371 2.61455 D93 -1.19366 0.00321 0.00000 0.12796 0.12814 -1.06552 D94 2.08210 0.00134 0.00000 0.01512 0.01450 2.09660 D95 1.67560 0.00156 0.00000 0.01693 0.01740 1.69300 D96 0.02137 0.00044 0.00000 0.01442 0.01438 0.03574 D97 2.54005 0.00236 0.00000 0.09898 0.09881 2.63886 D98 -0.17093 -0.00109 0.00000 -0.04733 -0.04746 -0.21839 D99 -2.06510 -0.00247 0.00000 -0.02185 -0.02152 -2.08661 D100 1.86179 -0.00060 0.00000 -0.12763 -0.12854 1.73325 D101 0.22993 -0.00137 0.00000 -0.04738 -0.04801 0.18192 D102 -1.66424 -0.00275 0.00000 -0.02190 -0.02207 -1.68631 D103 2.26265 -0.00088 0.00000 -0.12768 -0.12909 2.13356 D104 -0.66625 -0.00262 0.00000 -0.11868 -0.11784 -0.78409 D105 -2.56042 -0.00399 0.00000 -0.09320 -0.09189 -2.65232 D106 1.36646 -0.00213 0.00000 -0.19898 -0.19892 1.16755 D107 1.85409 -0.00067 0.00000 -0.03528 -0.03464 1.81945 D108 -0.04008 -0.00205 0.00000 -0.00979 -0.00869 -0.04877 D109 -2.39638 -0.00018 0.00000 -0.11557 -0.11572 -2.51209 Item Value Threshold Converged? Maximum Force 0.008241 0.000450 NO RMS Force 0.002010 0.000300 NO Maximum Displacement 0.125320 0.001800 NO RMS Displacement 0.021123 0.001200 NO Predicted change in Energy=-5.880153D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116532 1.540761 -0.244644 2 1 0 -0.009543 1.281697 -1.283979 3 1 0 -0.220431 2.540259 -0.052821 4 6 0 1.139218 0.876545 0.403726 5 1 0 1.397556 1.085072 1.423586 6 6 0 1.487341 -0.341171 -0.203502 7 1 0 2.370167 -0.915200 0.006363 8 1 0 1.267861 -0.381350 -1.260165 9 6 0 -1.558049 0.457029 0.281858 10 1 0 -1.700062 0.934349 1.228626 11 1 0 -2.257134 0.778502 -0.474983 12 6 0 -1.117814 -0.836484 0.026349 13 1 0 -1.563333 -1.186430 -0.895493 14 6 0 0.052118 -1.585488 0.284541 15 1 0 0.169756 -2.342691 -0.476964 16 1 0 0.424383 -1.903927 1.237595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078530 0.000000 3 H 1.072071 1.773189 0.000000 4 C 1.381106 2.081382 2.196594 0.000000 5 H 2.152131 3.057695 2.629683 1.072538 0.000000 6 C 2.328621 2.458006 3.352884 1.404545 2.165559 7 H 3.342696 3.486310 4.319131 2.209860 2.637343 8 H 2.459949 2.097154 3.494065 2.089828 3.061002 9 C 2.062983 2.351551 2.498214 2.732416 3.230105 10 H 2.416252 3.048227 2.531869 2.957248 3.107405 11 H 2.503674 2.441177 2.725833 3.509551 4.129807 12 C 2.692275 2.726154 3.494847 2.858510 3.460020 13 H 3.268505 2.942250 4.049900 3.639728 4.393713 14 C 3.171375 3.268763 4.148480 2.693993 3.199925 15 H 3.890759 3.717474 4.916842 3.475478 4.107206 16 H 3.762669 4.085931 4.672445 2.989540 3.148931 6 7 8 9 10 6 C 0.000000 7 H 1.073748 0.000000 8 H 1.079964 1.761865 0.000000 9 C 3.185450 4.170107 3.326632 0.000000 10 H 3.719876 4.634816 4.090686 1.069753 0.000000 11 H 3.917711 4.950983 3.793067 1.079293 1.799139 12 C 2.661766 3.488927 2.748401 1.390061 2.218182 13 H 3.240358 4.044667 2.965940 2.021668 3.004709 14 C 1.961217 2.428996 2.305232 2.600869 3.211076 15 H 2.411823 2.667048 2.380356 3.376322 4.140561 16 H 2.376729 2.505911 3.044421 3.227628 3.545300 11 12 13 14 15 11 H 0.000000 12 C 2.039010 0.000000 13 H 2.125828 1.082008 0.000000 14 C 3.390865 1.412944 2.039953 0.000000 15 H 3.953687 2.044461 2.125018 1.080317 0.000000 16 H 4.161596 2.232695 3.002646 1.071586 1.788033 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 -0.768427 -1.332265 -0.273197 2 1 0 -0.563638 -1.166225 -1.319007 3 1 0 -0.898829 -2.376180 -0.066866 4 6 0 -1.383448 -0.280095 0.376527 5 1 0 -1.685429 -0.343009 1.403749 6 6 0 -1.176345 0.960223 -0.249147 7 1 0 -1.714347 1.865163 -0.038026 8 1 0 -0.983735 0.888398 -1.309366 9 6 0 1.222222 -1.085340 0.208721 10 1 0 1.160974 -1.566007 1.162440 11 1 0 1.694036 -1.688917 -0.551514 12 6 0 1.387101 0.267392 -0.065504 13 1 0 1.921293 0.376580 -1.000093 14 6 0 0.668593 1.455884 0.194584 15 1 0 0.878127 2.179564 -0.579669 16 1 0 0.493377 1.915833 1.146447 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4707437 4.0619321 2.4159506 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 230.7686926908 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) = -231.586453526 A.U. after 13 cycles Convg = 0.9263D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005296354 0.002056468 -0.011786834 2 1 0.002364901 0.005399028 0.001635039 3 1 -0.000372393 -0.000879918 0.012710075 4 6 -0.008116292 0.002253554 -0.007721746 5 1 0.004262020 0.003720833 -0.001579907 6 6 -0.013140501 -0.019482066 -0.011228312 7 1 0.000106455 0.002320968 0.012078670 8 1 0.006427250 0.002493868 0.001197311 9 6 -0.000893179 -0.016846170 0.004540734 10 1 0.009304343 -0.001406595 0.004348277 11 1 -0.005201972 0.005322048 0.008076412 12 6 -0.013926794 0.000362287 -0.024845551 13 1 0.003265222 0.002151644 -0.002634918 14 6 0.010108800 0.011776756 0.001046097 15 1 0.003208878 -0.006503840 0.008191020 16 1 -0.002693092 0.007261136 0.005973632 ------------------------------------------------------------------- Cartesian Forces: Max 0.024845551 RMS 0.008214505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004555063 RMS 0.001592245 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00105 0.00843 0.01911 0.02289 0.03203 Eigenvalues --- 0.03300 0.03478 0.03586 0.03783 0.04041 Eigenvalues --- 0.04274 0.04317 0.04522 0.04877 0.05106 Eigenvalues --- 0.05488 0.05621 0.05695 0.05946 0.06536 Eigenvalues --- 0.06889 0.07043 0.07286 0.08995 0.09337 Eigenvalues --- 0.09419 0.09895 0.11108 0.24058 0.24853 Eigenvalues --- 0.25844 0.26836 0.27348 0.27612 0.28135 Eigenvalues --- 0.28485 0.30614 0.32772 0.33524 0.34959 Eigenvalues --- 0.36525 0.36525 Eigenvectors required to have negative eigenvalues: D106 R21 D100 D103 R22 1 -0.32853 0.29139 -0.23087 -0.22389 0.21403 D109 R24 D104 D89 D93 1 -0.20656 0.20252 -0.18335 0.16133 0.15837 RFO step: Lambda0=1.000202080D-03 Lambda=-1.70883748D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.443 Iteration 1 RMS(Cart)= 0.01449560 RMS(Int)= 0.00078747 Iteration 2 RMS(Cart)= 0.00040636 RMS(Int)= 0.00047953 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00047953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03813 0.00005 0.00000 0.00020 -0.00004 2.03809 R2 2.02592 -0.00004 0.00000 0.00143 0.00163 2.02755 R3 2.60991 -0.00360 0.00000 -0.01810 -0.01805 2.59186 R4 3.89847 0.00160 0.00000 0.03346 0.03355 3.93202 R5 4.56606 0.00053 0.00000 0.02966 0.02987 4.59592 R6 4.73126 0.00141 0.00000 0.02558 0.02532 4.75658 R7 5.08766 0.00079 0.00000 0.04734 0.04800 5.13566 R8 4.44379 0.00117 0.00000 0.03436 0.03439 4.47817 R9 5.15168 0.00069 0.00000 0.06688 0.06766 5.21934 R10 4.72094 0.00136 0.00000 0.02999 0.02957 4.75051 R11 2.02680 0.00025 0.00000 0.00167 0.00167 2.02847 R12 2.65421 0.00210 0.00000 0.01907 0.01910 2.67331 R13 5.16352 -0.00131 0.00000 -0.01323 -0.01336 5.15016 R14 5.58839 -0.00344 0.00000 -0.02603 -0.02596 5.56243 R15 5.40180 0.00166 0.00000 0.01960 0.01975 5.42155 R16 5.09091 -0.00127 0.00000 -0.05657 -0.05797 5.03294 R17 5.64941 -0.00131 0.00000 0.03476 0.03521 5.68462 R18 2.02909 0.00145 0.00000 0.00330 0.00342 2.03251 R19 2.04084 0.00003 0.00000 0.00165 0.00206 2.04289 R20 5.03001 0.00077 0.00000 -0.03067 -0.03112 4.99889 R21 3.70616 -0.00403 0.00000 -0.13707 -0.13778 3.56839 R22 4.55769 -0.00202 0.00000 -0.10234 -0.10298 4.45470 R23 4.49137 -0.00119 0.00000 -0.04164 -0.04122 4.45015 R24 4.59014 -0.00183 0.00000 -0.09510 -0.09480 4.49533 R25 5.19373 0.00168 0.00000 0.06089 0.06088 5.25460 R26 4.35626 -0.00116 0.00000 -0.05442 -0.05486 4.30139 R27 2.02154 0.00011 0.00000 0.00238 0.00250 2.02404 R28 2.03957 -0.00028 0.00000 0.00126 0.00133 2.04090 R29 2.62683 -0.00258 0.00000 -0.01220 -0.01212 2.61471 R30 2.04470 0.00020 0.00000 -0.00007 -0.00007 2.04463 R31 2.67008 0.00456 0.00000 0.02485 0.02522 2.69530 R32 2.04150 0.00161 0.00000 0.00240 0.00264 2.04414 R33 2.02500 -0.00012 0.00000 0.00399 0.00466 2.02966 A1 1.93866 0.00091 0.00000 0.01556 0.01567 1.95433 A2 2.00803 0.00123 0.00000 0.01798 0.01808 2.02611 A3 2.02573 -0.00008 0.00000 -0.00029 -0.00028 2.02546 A4 1.29469 0.00018 0.00000 0.00535 0.00529 1.29998 A5 2.21070 -0.00179 0.00000 -0.02280 -0.02316 2.18754 A6 1.45914 -0.00018 0.00000 -0.00527 -0.00564 1.45350 A7 1.57311 0.00017 0.00000 0.00443 0.00409 1.57721 A8 2.29308 -0.00078 0.00000 -0.01035 -0.01104 2.28204 A9 2.21280 -0.00005 0.00000 -0.01370 -0.01393 2.19887 A10 0.74793 -0.00020 0.00000 -0.00562 -0.00556 0.74237 A11 0.89224 -0.00070 0.00000 -0.01325 -0.01328 0.87896 A12 0.80343 -0.00070 0.00000 -0.00468 -0.00466 0.79877 A13 2.13087 -0.00017 0.00000 -0.00878 -0.00890 2.12198 A14 1.97962 0.00056 0.00000 0.01540 0.01511 1.99473 A15 1.69103 0.00086 0.00000 0.01636 0.01656 1.70760 A16 1.98361 0.00017 0.00000 0.00672 0.00653 1.99014 A17 2.11760 -0.00036 0.00000 -0.01266 -0.01244 2.10516 A18 1.88602 0.00022 0.00000 -0.00493 -0.00498 1.88104 A19 1.53300 -0.00022 0.00000 -0.00943 -0.00944 1.52357 A20 2.01776 0.00086 0.00000 -0.00091 -0.00120 2.01656 A21 1.89331 0.00018 0.00000 0.00293 0.00260 1.89591 A22 1.54398 -0.00025 0.00000 0.00305 0.00325 1.54724 A23 1.66320 -0.00061 0.00000 -0.01799 -0.01845 1.64475 A24 1.95574 -0.00092 0.00000 -0.02627 -0.02687 1.92887 A25 0.99962 0.00006 0.00000 0.00186 0.00176 1.00138 A26 1.19567 -0.00087 0.00000 -0.01073 -0.01104 1.18463 A27 0.78194 -0.00031 0.00000 -0.00358 -0.00368 0.77826 A28 1.20550 -0.00023 0.00000 -0.00103 -0.00125 1.20425 A29 1.27741 -0.00157 0.00000 -0.01629 -0.01651 1.26090 A30 0.78224 0.00035 0.00000 -0.00554 -0.00600 0.77624 A31 2.19294 -0.00211 0.00000 -0.04309 -0.04325 2.14969 A32 1.98765 -0.00049 0.00000 -0.00405 -0.00528 1.98237 A33 2.25636 0.00120 0.00000 0.03337 0.03333 2.28969 A34 1.91605 0.00139 0.00000 0.00022 -0.00168 1.91437 A35 2.33000 0.00142 0.00000 0.02055 0.02017 2.35017 A36 1.59847 0.00039 0.00000 0.02440 0.02476 1.62323 A37 1.46831 0.00074 0.00000 0.00113 0.00205 1.47036 A38 1.31519 0.00142 0.00000 0.02197 0.02194 1.33712 A39 2.06906 0.00180 0.00000 0.03395 0.03323 2.10229 A40 0.82396 0.00136 0.00000 0.01321 0.01321 0.83717 A41 0.91166 0.00041 0.00000 0.00561 0.00514 0.91679 A42 0.76520 0.00067 0.00000 0.00838 0.00790 0.77310 A43 0.74627 0.00003 0.00000 -0.00090 -0.00086 0.74542 A44 0.83095 -0.00028 0.00000 0.00118 0.00108 0.83202 A45 2.11796 -0.00059 0.00000 -0.00506 -0.00508 2.11288 A46 1.42542 0.00034 0.00000 0.00137 0.00114 1.42657 A47 0.86243 -0.00111 0.00000 -0.00939 -0.00943 0.85300 A48 1.38734 -0.00058 0.00000 -0.00542 -0.00547 1.38187 A49 1.57529 0.00025 0.00000 0.00229 0.00206 1.57735 A50 2.19170 0.00042 0.00000 0.01092 0.01112 2.20282 A51 2.24585 -0.00015 0.00000 0.00067 0.00025 2.24610 A52 1.98420 0.00003 0.00000 -0.00663 -0.00667 1.97753 A53 2.23945 -0.00015 0.00000 -0.01323 -0.01352 2.22593 A54 1.93201 0.00009 0.00000 0.01436 0.01454 1.94655 A55 0.89985 -0.00024 0.00000 0.00331 0.00307 0.90292 A56 0.93812 0.00000 0.00000 0.00351 0.00313 0.94125 A57 1.96991 0.00056 0.00000 0.00216 0.00215 1.97206 A58 1.67784 -0.00193 0.00000 -0.03572 -0.03596 1.64189 A59 0.76242 -0.00053 0.00000 -0.00477 -0.00489 0.75753 A60 0.94718 0.00021 0.00000 0.01201 0.01168 0.95886 A61 0.78620 0.00049 0.00000 0.01617 0.01588 0.80208 A62 1.57998 0.00048 0.00000 0.00461 0.00478 1.58476 A63 1.73463 -0.00093 0.00000 -0.02706 -0.02730 1.70733 A64 0.76292 0.00000 0.00000 -0.00306 -0.00333 0.75959 A65 2.25416 -0.00007 0.00000 -0.00332 -0.00332 2.25084 A66 1.72407 -0.00033 0.00000 -0.00378 -0.00432 1.71975 A67 1.97100 0.00012 0.00000 0.00369 0.00369 1.97469 A68 1.77915 0.00035 0.00000 0.00255 0.00174 1.78089 A69 1.58296 0.00021 0.00000 0.00569 0.00600 1.58896 A70 1.90409 0.00159 0.00000 0.01286 0.01272 1.91681 A71 2.37738 -0.00284 0.00000 -0.03685 -0.03741 2.33997 A72 1.90199 0.00138 0.00000 0.00936 0.00956 1.91155 A73 0.88638 0.00052 0.00000 0.00832 0.00831 0.89469 A74 0.84925 0.00054 0.00000 0.01386 0.01397 0.86322 A75 2.24952 0.00123 0.00000 0.01578 0.01567 2.26519 A76 0.76095 0.00096 0.00000 0.01501 0.01480 0.77575 A77 2.24334 0.00102 0.00000 0.04490 0.04476 2.28810 A78 1.57957 0.00027 0.00000 0.02067 0.02051 1.60008 A79 1.42258 0.00130 0.00000 0.02608 0.02700 1.44958 A80 1.40641 0.00082 0.00000 0.00014 0.00003 1.40645 A81 2.17484 0.00207 0.00000 0.04605 0.04623 2.22107 A82 1.91018 0.00042 0.00000 -0.00858 -0.00949 1.90070 A83 2.22395 -0.00230 0.00000 -0.03261 -0.03494 2.18901 A84 1.96146 0.00033 0.00000 -0.02200 -0.02435 1.93711 D1 3.08388 -0.00116 0.00000 -0.01276 -0.01231 3.07157 D2 -0.40438 -0.00114 0.00000 -0.03325 -0.03288 -0.43725 D3 -1.15884 -0.00036 0.00000 -0.00053 -0.00048 -1.15932 D4 -1.38605 -0.00147 0.00000 -0.00897 -0.00852 -1.39457 D5 0.51060 -0.00230 0.00000 -0.04154 -0.04097 0.46962 D6 -2.97766 -0.00228 0.00000 -0.06202 -0.06154 -3.03920 D7 2.55106 -0.00150 0.00000 -0.02931 -0.02915 2.52191 D8 2.32385 -0.00261 0.00000 -0.03775 -0.03719 2.28667 D9 -1.65478 -0.00005 0.00000 0.00143 0.00140 -1.65338 D10 1.14015 -0.00002 0.00000 -0.01906 -0.01917 1.12098 D11 0.38568 0.00075 0.00000 0.01366 0.01323 0.39891 D12 0.15848 -0.00036 0.00000 0.00522 0.00519 0.16367 D13 -2.83703 0.00225 0.00000 0.05718 0.05706 -2.77997 D14 2.94238 0.00236 0.00000 0.06146 0.06158 3.00396 D15 1.66881 0.00257 0.00000 0.05305 0.05299 1.72179 D16 -2.63178 0.00331 0.00000 0.04612 0.04635 -2.58544 D17 -2.38874 0.00179 0.00000 0.02554 0.02543 -2.36331 D18 -2.89251 0.00191 0.00000 0.02982 0.02995 -2.86257 D19 2.11710 0.00211 0.00000 0.02141 0.02135 2.13845 D20 -2.18349 0.00285 0.00000 0.01448 0.01471 -2.16878 D21 2.88305 0.00138 0.00000 0.02357 0.02336 2.90641 D22 2.37928 0.00150 0.00000 0.02785 0.02788 2.40716 D23 1.10570 0.00170 0.00000 0.01944 0.01929 1.12499 D24 3.08830 0.00244 0.00000 0.01251 0.01264 3.10095 D25 -1.99555 -0.00050 0.00000 0.00581 0.00602 -1.98953 D26 2.91150 0.00022 0.00000 -0.00357 -0.00262 2.90888 D27 0.45710 0.00156 0.00000 0.07049 0.07086 0.52795 D28 -1.11864 -0.00052 0.00000 0.02887 0.02953 -1.08911 D29 -0.57381 0.00028 0.00000 -0.02309 -0.02226 -0.59607 D30 -3.02821 0.00162 0.00000 0.05098 0.05122 -2.97699 D31 1.67924 -0.00045 0.00000 0.00936 0.00989 1.68912 D32 -2.57906 0.00059 0.00000 0.00070 0.00115 -2.57791 D33 1.24973 0.00193 0.00000 0.07477 0.07463 1.32435 D34 -0.32601 -0.00015 0.00000 0.03315 0.03330 -0.29271 D35 -2.34484 0.00140 0.00000 0.01434 0.01437 -2.33047 D36 1.48395 0.00275 0.00000 0.08841 0.08784 1.57179 D37 -0.09180 0.00067 0.00000 0.04679 0.04652 -0.04528 D38 2.63913 -0.00090 0.00000 -0.02099 -0.02095 2.61818 D39 1.62345 -0.00167 0.00000 -0.02428 -0.02431 1.59914 D40 2.44890 -0.00288 0.00000 -0.03796 -0.03798 2.41092 D41 -1.45518 -0.00151 0.00000 -0.04510 -0.04459 -1.49976 D42 -2.47087 -0.00228 0.00000 -0.04839 -0.04794 -2.51881 D43 -1.64541 -0.00349 0.00000 -0.06207 -0.06161 -1.70702 D44 -1.88543 -0.00080 0.00000 -0.01415 -0.01451 -1.89995 D45 -2.90112 -0.00157 0.00000 -0.01744 -0.01787 -2.91899 D46 -2.07566 -0.00279 0.00000 -0.03112 -0.03154 -2.10720 D47 -2.23264 -0.00162 0.00000 -0.01950 -0.01927 -2.25191 D48 3.03486 -0.00239 0.00000 -0.02279 -0.02263 3.01223 D49 -2.42287 -0.00361 0.00000 -0.03647 -0.03630 -2.45917 D50 -1.11516 0.00072 0.00000 0.00266 0.00261 -1.11255 D51 2.56060 -0.00044 0.00000 -0.01404 -0.01409 2.54652 D52 -2.54715 0.00070 0.00000 0.01740 0.01743 -2.52972 D53 -3.14064 -0.00023 0.00000 -0.00260 -0.00251 3.14003 D54 1.56275 0.00165 0.00000 0.00661 0.00644 1.56919 D55 2.73818 0.00280 0.00000 0.03806 0.03796 2.77614 D56 2.14469 0.00186 0.00000 0.01806 0.01802 2.16271 D57 -2.70396 -0.00176 0.00000 -0.01362 -0.01339 -2.71734 D58 -1.52852 -0.00061 0.00000 0.01783 0.01813 -1.51039 D59 -2.12201 -0.00155 0.00000 -0.00217 -0.00181 -2.12383 D60 2.45729 0.00131 0.00000 0.03368 0.03334 2.49063 D61 1.44158 0.00046 0.00000 0.02289 0.02296 1.46455 D62 1.58568 0.00197 0.00000 0.00195 0.00191 1.58759 D63 -1.60586 0.00162 0.00000 0.03331 0.03294 -1.57293 D64 -2.62157 0.00077 0.00000 0.02252 0.02256 -2.59901 D65 -2.47747 0.00229 0.00000 0.00158 0.00150 -2.47596 D66 2.93183 0.00145 0.00000 0.04060 0.04010 2.97193 D67 1.91613 0.00060 0.00000 0.02980 0.02972 1.94585 D68 2.06023 0.00211 0.00000 0.00886 0.00867 2.06890 D69 -3.00536 0.00205 0.00000 0.04584 0.04544 -2.95992 D70 2.26212 0.00120 0.00000 0.03505 0.03506 2.29718 D71 2.40622 0.00271 0.00000 0.01411 0.01400 2.42022 D72 2.84136 -0.00337 0.00000 -0.05186 -0.05210 2.78926 D73 -2.94113 -0.00349 0.00000 -0.06198 -0.06224 -3.00337 D74 2.60695 -0.00447 0.00000 -0.06490 -0.06476 2.54220 D75 -1.66670 -0.00279 0.00000 -0.05083 -0.05113 -1.71782 D76 -2.84381 -0.00224 0.00000 0.00732 0.00748 -2.83634 D77 -2.34312 -0.00236 0.00000 -0.00280 -0.00267 -2.34579 D78 -3.07822 -0.00334 0.00000 -0.00571 -0.00518 -3.08340 D79 -1.06868 -0.00166 0.00000 0.00835 0.00845 -1.06024 D80 2.42259 -0.00247 0.00000 0.00343 0.00403 2.42662 D81 2.92328 -0.00259 0.00000 -0.00668 -0.00611 2.91717 D82 2.18818 -0.00358 0.00000 -0.00960 -0.00863 2.17955 D83 -2.08547 -0.00189 0.00000 0.00447 0.00500 -2.08047 D84 -1.76591 -0.00239 0.00000 0.00006 0.00093 -1.76498 D85 -0.93639 0.00171 0.00000 0.01526 0.01601 -0.92038 D86 0.24604 0.00075 0.00000 -0.00016 -0.00071 0.24533 D87 -0.15756 0.00096 0.00000 0.00311 0.00294 -0.15462 D88 -1.81481 0.00021 0.00000 -0.00711 -0.00737 -1.82219 D89 0.78830 0.00136 0.00000 -0.03636 -0.03602 0.75228 D90 -1.60778 0.00140 0.00000 0.01018 0.00991 -1.59788 D91 -2.01138 0.00160 0.00000 0.01345 0.01355 -1.99783 D92 2.61455 0.00085 0.00000 0.00322 0.00324 2.61779 D93 -1.06552 0.00201 0.00000 -0.02602 -0.02541 -1.09093 D94 2.09660 0.00143 0.00000 0.02175 0.02170 2.11830 D95 1.69300 0.00163 0.00000 0.02502 0.02535 1.71835 D96 0.03574 0.00089 0.00000 0.01480 0.01504 0.05078 D97 2.63886 0.00204 0.00000 -0.01445 -0.01361 2.62524 D98 -0.21839 -0.00085 0.00000 0.02526 0.02578 -0.19261 D99 -2.08661 -0.00225 0.00000 -0.02351 -0.02345 -2.11006 D100 1.73325 -0.00012 0.00000 0.08334 0.08225 1.81550 D101 0.18192 -0.00112 0.00000 0.01759 0.01814 0.20006 D102 -1.68631 -0.00252 0.00000 -0.03118 -0.03109 -1.71739 D103 2.13356 -0.00040 0.00000 0.07567 0.07461 2.20817 D104 -0.78409 -0.00187 0.00000 0.04316 0.04300 -0.74109 D105 -2.65232 -0.00327 0.00000 -0.00561 -0.00623 -2.65854 D106 1.16755 -0.00115 0.00000 0.10124 0.09947 1.26702 D107 1.81945 -0.00068 0.00000 0.01468 0.01512 1.83457 D108 -0.04877 -0.00208 0.00000 -0.03409 -0.03411 -0.08288 D109 -2.51209 0.00005 0.00000 0.07276 0.07159 -2.44050 Item Value Threshold Converged? Maximum Force 0.004555 0.000450 NO RMS Force 0.001592 0.000300 NO Maximum Displacement 0.084521 0.001800 NO RMS Displacement 0.014495 0.001200 NO Predicted change in Energy=-6.544915D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122838 1.551252 -0.260095 2 1 0 -0.019283 1.310845 -1.301818 3 1 0 -0.206944 2.545736 -0.028934 4 6 0 1.133635 0.881570 0.380982 5 1 0 1.393614 1.097899 1.399730 6 6 0 1.462552 -0.367045 -0.196961 7 1 0 2.355187 -0.913399 0.051090 8 1 0 1.296043 -0.406821 -1.264374 9 6 0 -1.555034 0.446925 0.282738 10 1 0 -1.681721 0.911315 1.239553 11 1 0 -2.267332 0.786462 -0.454650 12 6 0 -1.130228 -0.843772 0.021747 13 1 0 -1.576507 -1.198045 -0.898028 14 6 0 0.076906 -1.560744 0.272913 15 1 0 0.189622 -2.331134 -0.478020 16 1 0 0.405220 -1.909572 1.234222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078508 0.000000 3 H 1.072936 1.783369 0.000000 4 C 1.371555 2.084541 2.175921 0.000000 5 H 2.139023 3.056139 2.588262 1.073422 0.000000 6 C 2.340658 2.496369 3.361509 1.414654 2.168003 7 H 3.339868 3.523596 4.305408 2.196118 2.605527 8 H 2.493800 2.163761 3.535941 2.096074 3.061234 9 C 2.080735 2.369748 2.513860 2.725345 3.219621 10 H 2.432057 3.062988 2.540740 2.943511 3.085151 11 H 2.517076 2.458942 2.742532 3.503413 4.115610 12 C 2.717674 2.761956 3.513373 2.868960 3.469683 13 H 3.294444 2.980356 4.080064 3.647675 4.401439 14 C 3.157645 3.276439 4.127331 2.663316 3.173612 15 H 3.889070 3.739825 4.913532 3.456951 4.090697 16 H 3.780215 4.121018 4.671197 3.008169 3.170047 6 7 8 9 10 6 C 0.000000 7 H 1.075560 0.000000 8 H 1.081053 1.763193 0.000000 9 C 3.162038 4.146561 3.354262 0.000000 10 H 3.685680 4.586791 4.107824 1.071076 0.000000 11 H 3.912674 4.951059 3.844115 1.079998 1.796901 12 C 2.645300 3.486234 2.780616 1.383646 2.206248 13 H 3.227682 4.054635 3.001964 2.024993 3.004950 14 C 1.888310 2.378828 2.276199 2.587288 3.184060 15 H 2.357327 2.641894 2.354888 3.367519 4.118915 16 H 2.354916 2.488882 3.048739 3.209517 3.508954 11 12 13 14 15 11 H 0.000000 12 C 2.043924 0.000000 13 H 2.147578 1.081970 0.000000 14 C 3.396200 1.426291 2.058259 0.000000 15 H 3.969455 2.050369 2.139978 1.081714 0.000000 16 H 4.154928 2.227920 2.996665 1.074051 1.776505 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 -0.961241 -1.216036 -0.280111 2 1 0 -0.734480 -1.105927 -1.328746 3 1 0 -1.239091 -2.222463 -0.032936 4 6 0 -1.407910 -0.089339 0.361920 5 1 0 -1.719378 -0.113698 1.388872 6 6 0 -0.995590 1.123979 -0.237327 7 1 0 -1.423050 2.078771 0.012631 8 1 0 -0.861562 1.053997 -1.307754 9 6 0 1.059986 -1.236064 0.213545 10 1 0 0.928420 -1.683042 1.177965 11 1 0 1.441852 -1.922962 -0.527228 12 6 0 1.424205 0.068693 -0.068290 13 1 0 1.969624 0.103877 -1.002068 14 6 0 0.831828 1.340997 0.185948 15 1 0 1.151297 2.035501 -0.579369 16 1 0 0.778702 1.822557 1.144522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4832224 4.0892918 2.4251771 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 231.0984236594 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) = -231.593686125 A.U. after 14 cycles Convg = 0.8575D-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 0.016733758 0.008107543 -0.011356750 2 1 0.000829565 0.003720774 0.002542191 3 1 -0.001590439 -0.001846529 0.010511127 4 6 -0.012597807 0.005635480 -0.004214425 5 1 0.004176349 0.003476863 -0.001772367 6 6 -0.015243072 -0.026731523 -0.009980120 7 1 -0.000067690 0.002492569 0.009218371 8 1 0.005652997 0.002706669 0.001301588 9 6 -0.013010051 -0.025787219 0.007071699 10 1 0.012339848 0.000659833 0.002484019 11 1 -0.004591009 0.004238660 0.007655018 12 6 -0.012558524 0.009877126 -0.026196138 13 1 0.003087443 0.001938562 -0.002180774 14 6 0.016058987 0.009503899 0.001762357 15 1 0.003051552 -0.005495841 0.007537918 16 1 -0.002271907 0.007503134 0.005616286 ------------------------------------------------------------------- Cartesian Forces: Max 0.026731523 RMS 0.009866537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007027253 RMS 0.001771466 Search for a saddle point. Step number 12 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00735 0.00617 0.01917 0.02276 0.03204 Eigenvalues --- 0.03330 0.03481 0.03568 0.03782 0.03971 Eigenvalues --- 0.04302 0.04353 0.04535 0.04951 0.05080 Eigenvalues --- 0.05484 0.05642 0.05804 0.05990 0.06497 Eigenvalues --- 0.06830 0.07085 0.07326 0.09028 0.09325 Eigenvalues --- 0.09570 0.09933 0.11105 0.23971 0.24753 Eigenvalues --- 0.25847 0.26575 0.27135 0.27569 0.27898 Eigenvalues --- 0.28417 0.30517 0.32737 0.33323 0.34671 Eigenvalues --- 0.36525 0.36525 Eigenvectors required to have negative eigenvalues: R21 D106 R22 R24 D100 1 0.34159 -0.26251 0.25555 0.24203 -0.21104 D103 D109 D36 R26 D33 1 -0.20047 -0.18790 -0.15527 0.15053 -0.14643 RFO step: Lambda0=6.736847667D-03 Lambda=-1.67973138D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.644 Iteration 1 RMS(Cart)= 0.02379769 RMS(Int)= 0.00120530 Iteration 2 RMS(Cart)= 0.00077640 RMS(Int)= 0.00066491 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00066491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03809 -0.00024 0.00000 -0.00234 -0.00184 2.03625 R2 2.02755 -0.00095 0.00000 0.00052 0.00053 2.02809 R3 2.59186 -0.00469 0.00000 0.00266 0.00319 2.59505 R4 3.93202 0.00420 0.00000 -0.02130 -0.02091 3.91111 R5 4.59592 0.00095 0.00000 -0.02351 -0.02316 4.57276 R6 4.75658 0.00296 0.00000 -0.03041 -0.03000 4.72659 R7 5.13566 0.00045 0.00000 -0.01806 -0.01868 5.11698 R8 4.47817 0.00212 0.00000 -0.01216 -0.01149 4.46668 R9 5.21934 -0.00047 0.00000 -0.01679 -0.01740 5.20194 R10 4.75051 0.00245 0.00000 -0.02255 -0.02232 4.72819 R11 2.02847 0.00003 0.00000 0.00082 0.00082 2.02929 R12 2.67331 0.00505 0.00000 -0.02322 -0.02253 2.65077 R13 5.15016 -0.00045 0.00000 -0.00716 -0.00707 5.14308 R14 5.56243 -0.00405 0.00000 -0.03465 -0.03432 5.52811 R15 5.42155 0.00099 0.00000 0.00937 0.00794 5.42949 R16 5.03294 -0.00071 0.00000 0.03707 0.03677 5.06971 R17 5.68462 -0.00043 0.00000 -0.10004 -0.10062 5.58400 R18 2.03251 0.00188 0.00000 0.00067 0.00142 2.03393 R19 2.04289 -0.00007 0.00000 -0.00306 -0.00275 2.04015 R20 4.99889 0.00085 0.00000 0.04807 0.04612 5.04501 R21 3.56839 -0.00549 0.00000 0.13273 0.13264 3.70103 R22 4.45470 -0.00316 0.00000 0.09596 0.09702 4.55172 R23 4.45015 -0.00195 0.00000 0.04383 0.04400 4.49415 R24 4.49533 -0.00280 0.00000 0.09335 0.09269 4.58803 R25 5.25460 0.00184 0.00000 -0.02047 -0.02098 5.23363 R26 4.30139 -0.00172 0.00000 0.07278 0.07402 4.37541 R27 2.02404 -0.00004 0.00000 -0.00081 -0.00089 2.02315 R28 2.04090 -0.00139 0.00000 -0.00109 -0.00094 2.03996 R29 2.61471 -0.00536 0.00000 -0.00083 -0.00055 2.61417 R30 2.04463 -0.00005 0.00000 -0.00117 -0.00117 2.04346 R31 2.69530 0.00703 0.00000 -0.02680 -0.02569 2.66961 R32 2.04414 0.00210 0.00000 -0.00085 -0.00097 2.04317 R33 2.02966 -0.00011 0.00000 -0.00296 -0.00183 2.02783 A1 1.95433 0.00071 0.00000 0.00725 0.00718 1.96152 A2 2.02611 0.00151 0.00000 0.00921 0.00891 2.03502 A3 2.02546 -0.00085 0.00000 0.00895 0.00891 2.03437 A4 1.29998 -0.00029 0.00000 0.00711 0.00725 1.30723 A5 2.18754 -0.00119 0.00000 -0.01865 -0.01819 2.16935 A6 1.45350 -0.00056 0.00000 -0.00151 -0.00155 1.45196 A7 1.57721 -0.00013 0.00000 -0.00643 -0.00657 1.57063 A8 2.28204 -0.00174 0.00000 -0.00037 -0.00025 2.28179 A9 2.19887 -0.00083 0.00000 0.01204 0.01158 2.21045 A10 0.74237 -0.00057 0.00000 0.00429 0.00422 0.74659 A11 0.87896 -0.00114 0.00000 0.00193 0.00211 0.88107 A12 0.79877 -0.00149 0.00000 0.00660 0.00678 0.80555 A13 2.12198 0.00000 0.00000 -0.00859 -0.00855 2.11343 A14 1.99473 0.00058 0.00000 0.01937 0.01924 2.01398 A15 1.70760 0.00142 0.00000 -0.00591 -0.00652 1.70107 A16 1.99014 0.00066 0.00000 -0.01153 -0.01355 1.97659 A17 2.10516 -0.00043 0.00000 -0.00129 -0.00164 2.10353 A18 1.88104 0.00032 0.00000 0.01305 0.01297 1.89401 A19 1.52357 -0.00004 0.00000 0.00632 0.00664 1.53021 A20 2.01656 0.00083 0.00000 0.02929 0.02922 2.04578 A21 1.89591 0.00017 0.00000 0.00250 0.00255 1.89846 A22 1.54724 -0.00019 0.00000 -0.01151 -0.01059 1.53665 A23 1.64475 -0.00100 0.00000 0.01870 0.01844 1.66319 A24 1.92887 -0.00115 0.00000 0.01187 0.01139 1.94026 A25 1.00138 0.00007 0.00000 -0.01413 -0.01460 0.98677 A26 1.18463 -0.00098 0.00000 -0.01775 -0.01891 1.16572 A27 0.77826 -0.00061 0.00000 0.00045 0.00059 0.77886 A28 1.20425 0.00002 0.00000 -0.02664 -0.02734 1.17691 A29 1.26090 -0.00138 0.00000 -0.04024 -0.04148 1.21942 A30 0.77624 0.00064 0.00000 0.00413 0.00405 0.78029 A31 2.14969 -0.00148 0.00000 -0.00226 -0.00359 2.14610 A32 1.98237 -0.00140 0.00000 0.03159 0.03117 2.01354 A33 2.28969 0.00120 0.00000 -0.02773 -0.02952 2.26017 A34 1.91437 0.00129 0.00000 0.02648 0.02511 1.93948 A35 2.35017 0.00201 0.00000 -0.02419 -0.02430 2.32588 A36 1.62323 0.00015 0.00000 -0.02525 -0.02577 1.59747 A37 1.47036 0.00095 0.00000 -0.00279 -0.00296 1.46740 A38 1.33712 0.00184 0.00000 -0.00123 -0.00045 1.33667 A39 2.10229 0.00249 0.00000 -0.01412 -0.01474 2.08754 A40 0.83717 0.00212 0.00000 -0.00727 -0.00702 0.83016 A41 0.91679 0.00086 0.00000 -0.01425 -0.01388 0.90291 A42 0.77310 0.00098 0.00000 -0.00698 -0.00745 0.76565 A43 0.74542 -0.00044 0.00000 0.00469 0.00471 0.75013 A44 0.83202 -0.00065 0.00000 0.00429 0.00436 0.83638 A45 2.11288 -0.00185 0.00000 0.00095 0.00094 2.11382 A46 1.42657 0.00029 0.00000 -0.00121 -0.00119 1.42538 A47 0.85300 -0.00155 0.00000 -0.00124 -0.00110 0.85190 A48 1.38187 -0.00139 0.00000 -0.00171 -0.00169 1.38019 A49 1.57735 0.00021 0.00000 -0.00993 -0.01001 1.56735 A50 2.20282 -0.00024 0.00000 0.00296 0.00237 2.20520 A51 2.24610 -0.00058 0.00000 -0.00058 -0.00073 2.24537 A52 1.97753 0.00019 0.00000 0.00039 0.00021 1.97774 A53 2.22593 0.00055 0.00000 -0.00704 -0.00670 2.21923 A54 1.94655 0.00010 0.00000 0.01069 0.01083 1.95738 A55 0.90292 0.00014 0.00000 -0.00026 0.00002 0.90293 A56 0.94125 0.00009 0.00000 0.01756 0.01778 0.95903 A57 1.97206 0.00062 0.00000 -0.00521 -0.00538 1.96668 A58 1.64189 -0.00179 0.00000 0.02247 0.02216 1.66405 A59 0.75753 -0.00056 0.00000 0.00266 0.00291 0.76044 A60 0.95886 0.00049 0.00000 0.00863 0.00873 0.96759 A61 0.80208 0.00056 0.00000 0.02626 0.02652 0.82860 A62 1.58476 0.00053 0.00000 -0.00847 -0.00863 1.57613 A63 1.70733 -0.00093 0.00000 0.04783 0.04804 1.75537 A64 0.75959 0.00032 0.00000 0.00405 0.00414 0.76372 A65 2.25084 0.00006 0.00000 -0.01467 -0.01491 2.23593 A66 1.71975 0.00099 0.00000 -0.00840 -0.00793 1.71182 A67 1.97469 -0.00010 0.00000 -0.00878 -0.00941 1.96529 A68 1.78089 0.00128 0.00000 0.01902 0.01928 1.80017 A69 1.58896 0.00013 0.00000 -0.01315 -0.01330 1.57566 A70 1.91681 0.00122 0.00000 0.02563 0.02564 1.94245 A71 2.33997 -0.00173 0.00000 -0.02321 -0.02649 2.31348 A72 1.91155 0.00098 0.00000 0.02673 0.02789 1.93944 A73 0.89469 0.00138 0.00000 -0.01721 -0.01696 0.87773 A74 0.86322 0.00084 0.00000 -0.00549 -0.00557 0.85765 A75 2.26519 0.00163 0.00000 -0.00163 -0.00251 2.26268 A76 0.77575 0.00117 0.00000 -0.00853 -0.00865 0.76710 A77 2.28810 0.00090 0.00000 -0.03239 -0.03341 2.25469 A78 1.60008 -0.00006 0.00000 -0.02314 -0.02265 1.57742 A79 1.44958 0.00169 0.00000 -0.02543 -0.02521 1.42438 A80 1.40645 0.00087 0.00000 0.00929 0.01010 1.41654 A81 2.22107 0.00266 0.00000 -0.03917 -0.04046 2.18061 A82 1.90070 0.00069 0.00000 0.03365 0.03366 1.93436 A83 2.18901 -0.00279 0.00000 0.00777 0.00584 2.19485 A84 1.93711 0.00041 0.00000 0.02350 0.02154 1.95866 D1 3.07157 -0.00064 0.00000 -0.03413 -0.03402 3.03755 D2 -0.43725 -0.00030 0.00000 -0.00673 -0.00684 -0.44409 D3 -1.15932 0.00065 0.00000 -0.03959 -0.03973 -1.19906 D4 -1.39457 -0.00040 0.00000 -0.06325 -0.06287 -1.45744 D5 0.46962 -0.00317 0.00000 -0.03236 -0.03240 0.43723 D6 -3.03920 -0.00283 0.00000 -0.00496 -0.00521 -3.04441 D7 2.52191 -0.00187 0.00000 -0.03782 -0.03811 2.48380 D8 2.28667 -0.00293 0.00000 -0.06148 -0.06125 2.22542 D9 -1.65338 -0.00034 0.00000 -0.01228 -0.01209 -1.66547 D10 1.12098 0.00000 0.00000 0.01512 0.01510 1.13608 D11 0.39891 0.00096 0.00000 -0.01774 -0.01780 0.38111 D12 0.16367 -0.00010 0.00000 -0.04140 -0.04094 0.12273 D13 -2.77997 0.00131 0.00000 0.03305 0.03242 -2.74756 D14 3.00396 0.00153 0.00000 0.03856 0.03857 3.04253 D15 1.72179 0.00184 0.00000 0.04080 0.04079 1.76258 D16 -2.58544 0.00220 0.00000 0.08036 0.08162 -2.50382 D17 -2.36331 0.00136 0.00000 0.03595 0.03533 -2.32798 D18 -2.86257 0.00159 0.00000 0.04146 0.04148 -2.82108 D19 2.13845 0.00189 0.00000 0.04370 0.04371 2.18216 D20 -2.16878 0.00226 0.00000 0.08326 0.08454 -2.08424 D21 2.90641 0.00092 0.00000 0.03341 0.03310 2.93951 D22 2.40716 0.00114 0.00000 0.03893 0.03925 2.44641 D23 1.12499 0.00145 0.00000 0.04117 0.04148 1.16647 D24 3.10095 0.00182 0.00000 0.08073 0.08231 -3.09993 D25 -1.98953 -0.00024 0.00000 -0.00607 -0.00591 -1.99545 D26 2.90888 -0.00054 0.00000 0.06061 0.06043 2.96931 D27 0.52795 0.00109 0.00000 -0.02798 -0.02863 0.49933 D28 -1.08911 -0.00082 0.00000 -0.04132 -0.04048 -1.12960 D29 -0.59607 -0.00010 0.00000 0.08597 0.08582 -0.51025 D30 -2.97699 0.00153 0.00000 -0.00262 -0.00324 -2.98023 D31 1.68912 -0.00038 0.00000 -0.01596 -0.01510 1.67403 D32 -2.57791 0.00033 0.00000 0.05794 0.05799 -2.51992 D33 1.32435 0.00196 0.00000 -0.03065 -0.03107 1.29328 D34 -0.29271 0.00005 0.00000 -0.04399 -0.04293 -0.33564 D35 -2.33047 0.00091 0.00000 0.07079 0.07067 -2.25981 D36 1.57179 0.00254 0.00000 -0.01780 -0.01839 1.55339 D37 -0.04528 0.00063 0.00000 -0.03114 -0.03025 -0.07553 D38 2.61818 -0.00081 0.00000 -0.02738 -0.02730 2.59088 D39 1.59914 -0.00131 0.00000 -0.03275 -0.03256 1.56657 D40 2.41092 -0.00266 0.00000 -0.05728 -0.05700 2.35392 D41 -1.49976 -0.00162 0.00000 -0.01662 -0.01651 -1.51627 D42 -2.51881 -0.00213 0.00000 -0.02199 -0.02178 -2.54058 D43 -1.70702 -0.00347 0.00000 -0.04653 -0.04622 -1.75324 D44 -1.89995 -0.00078 0.00000 -0.03490 -0.03503 -1.93498 D45 -2.91899 -0.00129 0.00000 -0.04027 -0.04029 -2.95928 D46 -2.10720 -0.00263 0.00000 -0.06480 -0.06473 -2.17194 D47 -2.25191 -0.00156 0.00000 -0.05353 -0.05343 -2.30534 D48 3.01223 -0.00206 0.00000 -0.05890 -0.05869 2.95354 D49 -2.45917 -0.00341 0.00000 -0.08344 -0.08313 -2.54230 D50 -1.11255 -0.00025 0.00000 0.02223 0.02176 -1.09080 D51 2.54652 -0.00027 0.00000 -0.02097 -0.02103 2.52548 D52 -2.52972 0.00081 0.00000 0.01682 0.01695 -2.51277 D53 3.14003 -0.00037 0.00000 0.00402 0.00405 -3.13910 D54 1.56919 0.00186 0.00000 0.01171 0.01157 1.58076 D55 2.77614 0.00294 0.00000 0.04950 0.04956 2.82570 D56 2.16271 0.00176 0.00000 0.03671 0.03666 2.19937 D57 -2.71734 -0.00111 0.00000 -0.08107 -0.08107 -2.79841 D58 -1.51039 -0.00003 0.00000 -0.04328 -0.04309 -1.55348 D59 -2.12383 -0.00121 0.00000 -0.05607 -0.05598 -2.17981 D60 2.49063 0.00049 0.00000 0.03313 0.03294 2.52357 D61 1.46455 -0.00007 0.00000 0.03376 0.03387 1.49842 D62 1.58759 0.00103 0.00000 0.10868 0.10872 1.69631 D63 -1.57293 0.00131 0.00000 0.02130 0.02088 -1.55205 D64 -2.59901 0.00075 0.00000 0.02193 0.02181 -2.57719 D65 -2.47596 0.00185 0.00000 0.09685 0.09666 -2.37930 D66 2.97193 0.00100 0.00000 0.01029 0.01001 2.98195 D67 1.94585 0.00045 0.00000 0.01092 0.01095 1.95680 D68 2.06890 0.00155 0.00000 0.08584 0.08579 2.15469 D69 -2.95992 0.00142 0.00000 0.02620 0.02588 -2.93405 D70 2.29718 0.00087 0.00000 0.02683 0.02681 2.32399 D71 2.42022 0.00196 0.00000 0.10175 0.10166 2.52188 D72 2.78926 -0.00316 0.00000 -0.04289 -0.04315 2.74611 D73 -3.00337 -0.00339 0.00000 -0.04488 -0.04509 -3.04846 D74 2.54220 -0.00415 0.00000 -0.06505 -0.06498 2.47721 D75 -1.71782 -0.00225 0.00000 -0.04346 -0.04339 -1.76121 D76 -2.83634 -0.00231 0.00000 -0.07460 -0.07549 -2.91183 D77 -2.34579 -0.00253 0.00000 -0.07658 -0.07743 -2.42322 D78 -3.08340 -0.00330 0.00000 -0.09675 -0.09733 3.10246 D79 -1.06024 -0.00140 0.00000 -0.07516 -0.07573 -1.13597 D80 2.42662 -0.00243 0.00000 -0.07578 -0.07574 2.35088 D81 2.91717 -0.00266 0.00000 -0.07777 -0.07768 2.83949 D82 2.17955 -0.00342 0.00000 -0.09794 -0.09757 2.08198 D83 -2.08047 -0.00152 0.00000 -0.07635 -0.07597 -2.15644 D84 -1.76498 -0.00230 0.00000 -0.04722 -0.04717 -1.81215 D85 -0.92038 0.00225 0.00000 -0.00868 -0.00837 -0.92875 D86 0.24533 0.00068 0.00000 0.02281 0.02258 0.26792 D87 -0.15462 0.00079 0.00000 0.02675 0.02753 -0.12709 D88 -1.82219 -0.00014 0.00000 0.02743 0.02778 -1.79440 D89 0.75228 0.00149 0.00000 0.10667 0.10597 0.85825 D90 -1.59788 0.00260 0.00000 0.02943 0.02942 -1.56846 D91 -1.99783 0.00271 0.00000 0.03336 0.03436 -1.96346 D92 2.61779 0.00177 0.00000 0.03405 0.03462 2.65241 D93 -1.09093 0.00340 0.00000 0.11329 0.11280 -0.97813 D94 2.11830 0.00091 0.00000 0.02038 0.01979 2.13809 D95 1.71835 0.00102 0.00000 0.02431 0.02473 1.74308 D96 0.05078 0.00009 0.00000 0.02499 0.02499 0.07577 D97 2.62524 0.00172 0.00000 0.10423 0.10318 2.72842 D98 -0.19261 -0.00090 0.00000 -0.05425 -0.05471 -0.24732 D99 -2.11006 -0.00214 0.00000 -0.03314 -0.03303 -2.14309 D100 1.81550 -0.00043 0.00000 -0.12820 -0.12914 1.68636 D101 0.20006 -0.00113 0.00000 -0.05612 -0.05715 0.14291 D102 -1.71739 -0.00238 0.00000 -0.03500 -0.03546 -1.75285 D103 2.20817 -0.00066 0.00000 -0.13007 -0.13157 2.07660 D104 -0.74109 -0.00243 0.00000 -0.12238 -0.12045 -0.86154 D105 -2.65854 -0.00367 0.00000 -0.10127 -0.09877 -2.75731 D106 1.26702 -0.00196 0.00000 -0.19633 -0.19488 1.07215 D107 1.83457 -0.00075 0.00000 -0.04350 -0.04284 1.79173 D108 -0.08288 -0.00199 0.00000 -0.02239 -0.02116 -0.10404 D109 -2.44050 -0.00028 0.00000 -0.11745 -0.11727 -2.55777 Item Value Threshold Converged? Maximum Force 0.007027 0.000450 NO RMS Force 0.001771 0.000300 NO Maximum Displacement 0.149351 0.001800 NO RMS Displacement 0.023881 0.001200 NO Predicted change in Energy=-6.075796D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110821 1.548612 -0.256128 2 1 0 -0.043030 1.338958 -1.301814 3 1 0 -0.214819 2.534553 0.015301 4 6 0 1.135373 0.874644 0.361820 5 1 0 1.413684 1.096742 1.374925 6 6 0 1.485604 -0.352493 -0.220522 7 1 0 2.363513 -0.906357 0.064001 8 1 0 1.304204 -0.429238 -1.282002 9 6 0 -1.549150 0.434551 0.279507 10 1 0 -1.650147 0.863166 1.255355 11 1 0 -2.272419 0.809441 -0.428770 12 6 0 -1.131031 -0.847052 -0.030891 13 1 0 -1.559004 -1.184342 -0.964912 14 6 0 0.039304 -1.572781 0.284290 15 1 0 0.195297 -2.376395 -0.422013 16 1 0 0.370366 -1.830539 1.271947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077537 0.000000 3 H 1.073218 1.787107 0.000000 4 C 1.373244 2.090909 2.167578 0.000000 5 H 2.135876 3.057059 2.562792 1.073855 0.000000 6 C 2.346379 2.523275 3.358882 1.402729 2.156595 7 H 3.347234 3.563473 4.300004 2.183802 2.575481 8 H 2.527542 2.223050 3.574141 2.104938 3.065919 9 C 2.069671 2.363668 2.502049 2.721602 3.227509 10 H 2.419799 3.057502 2.528129 2.925348 3.075047 11 H 2.501202 2.452095 2.721567 3.498904 4.113783 12 C 2.707791 2.752750 3.503831 2.873160 3.497174 13 H 3.280202 2.962891 4.074043 3.641333 4.417584 14 C 3.168637 3.316735 4.123970 2.682773 3.194488 15 H 3.929419 3.825532 4.947409 3.473816 4.095868 16 H 3.717665 4.103761 4.579916 2.954925 3.109355 6 7 8 9 10 6 C 0.000000 7 H 1.076310 0.000000 8 H 1.079600 1.778061 0.000000 9 C 3.174775 4.141668 3.365423 0.000000 10 H 3.672734 4.545328 4.103253 1.070603 0.000000 11 H 3.939060 4.967762 3.880021 1.079498 1.796214 12 C 2.669705 3.496336 2.769516 1.383357 2.201989 13 H 3.242796 4.064736 2.978034 2.041933 3.021619 14 C 1.958499 2.427879 2.315369 2.559803 3.119464 15 H 2.408666 2.664280 2.400141 3.381811 4.088274 16 H 2.378201 2.507167 3.059143 3.130513 3.367313 11 12 13 14 15 11 H 0.000000 12 C 2.050620 0.000000 13 H 2.184395 1.081352 0.000000 14 C 3.395217 1.412695 2.065425 0.000000 15 H 4.029792 2.061799 2.189361 1.081200 0.000000 16 H 4.104418 2.217842 3.023835 1.073083 1.788326 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 -0.948357 -1.223962 -0.270344 2 1 0 -0.727428 -1.144155 -1.321965 3 1 0 -1.221332 -2.221775 0.015400 4 6 0 -1.409283 -0.088285 0.348997 5 1 0 -1.741189 -0.109298 1.370056 6 6 0 -1.029335 1.120947 -0.251877 7 1 0 -1.442992 2.072470 0.034366 8 1 0 -0.859957 1.074936 -1.317114 9 6 0 1.062381 -1.220257 0.220020 10 1 0 0.929400 -1.624476 1.202422 11 1 0 1.437844 -1.940423 -0.491108 12 6 0 1.422467 0.074237 -0.109072 13 1 0 1.944574 0.108077 -1.055423 14 6 0 0.862543 1.331709 0.208663 15 1 0 1.164920 2.080068 -0.510726 16 1 0 0.753667 1.738242 1.195772 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5022385 4.0423398 2.4204182 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 230.8680840152 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) = -231.599838278 A.U. after 13 cycles Convg = 0.5078D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005008025 0.006303700 -0.010367175 2 1 0.001967122 0.003778918 0.001711183 3 1 -0.000873471 -0.001595043 0.008376841 4 6 -0.005690097 0.002342548 -0.003642601 5 1 0.003361436 0.002517584 -0.001621058 6 6 -0.011154713 -0.021196682 -0.006724442 7 1 -0.001541800 0.002113701 0.007210451 8 1 0.005415258 0.003119258 0.001384491 9 6 -0.008162582 -0.014738155 0.003411702 10 1 0.009400660 -0.001503759 0.003154448 11 1 -0.003743301 0.003710881 0.006917013 12 6 -0.007363184 0.002619462 -0.018997061 13 1 0.003590942 0.002177816 -0.001952540 14 6 0.010601354 0.007857237 -0.000435232 15 1 0.001946931 -0.004241686 0.007476328 16 1 -0.002762582 0.006734221 0.004097651 ------------------------------------------------------------------- Cartesian Forces: Max 0.021196682 RMS 0.006912966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003816138 RMS 0.001288725 Search for a saddle point. Step number 13 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00720 0.00592 0.01920 0.02333 0.03252 Eigenvalues --- 0.03366 0.03468 0.03608 0.03741 0.04061 Eigenvalues --- 0.04265 0.04367 0.04519 0.04977 0.05059 Eigenvalues --- 0.05522 0.05626 0.05722 0.05942 0.06449 Eigenvalues --- 0.06777 0.06939 0.07241 0.08973 0.09420 Eigenvalues --- 0.09466 0.09872 0.11068 0.24443 0.25040 Eigenvalues --- 0.26077 0.26843 0.27211 0.27738 0.28098 Eigenvalues --- 0.28360 0.30793 0.32787 0.33267 0.34393 Eigenvalues --- 0.36525 0.36525 Eigenvectors required to have negative eigenvalues: R21 D106 R22 R24 D100 1 -0.33047 0.26333 -0.25335 -0.23209 0.21575 D103 D109 D36 R26 D33 1 0.20454 0.18894 0.15515 -0.15200 0.14768 RFO step: Lambda0=3.641989390D-03 Lambda=-1.36923377D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.749 Iteration 1 RMS(Cart)= 0.02766354 RMS(Int)= 0.00159973 Iteration 2 RMS(Cart)= 0.00101476 RMS(Int)= 0.00082836 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00082836 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03625 -0.00039 0.00000 -0.00312 -0.00245 2.03380 R2 2.02809 -0.00032 0.00000 0.00088 0.00093 2.02902 R3 2.59505 -0.00095 0.00000 0.01123 0.01197 2.60702 R4 3.91111 0.00213 0.00000 -0.03010 -0.02953 3.88158 R5 4.57276 0.00071 0.00000 -0.02142 -0.02088 4.55188 R6 4.72659 0.00145 0.00000 -0.03894 -0.03828 4.68831 R7 5.11698 0.00081 0.00000 -0.01900 -0.02010 5.09689 R8 4.46668 0.00155 0.00000 -0.00729 -0.00619 4.46050 R9 5.20194 0.00036 0.00000 -0.00822 -0.00915 5.19279 R10 4.72819 0.00132 0.00000 -0.02885 -0.02858 4.69961 R11 2.02929 -0.00014 0.00000 0.00027 0.00027 2.02956 R12 2.65077 0.00354 0.00000 -0.01921 -0.01829 2.63249 R13 5.14308 0.00005 0.00000 -0.01272 -0.01264 5.13045 R14 5.52811 -0.00262 0.00000 -0.04450 -0.04419 5.48392 R15 5.42949 0.00055 0.00000 0.00696 0.00473 5.43421 R16 5.06971 -0.00069 0.00000 0.02707 0.02695 5.09666 R17 5.58400 -0.00095 0.00000 -0.11445 -0.11519 5.46881 R18 2.03393 0.00052 0.00000 -0.00166 -0.00082 2.03312 R19 2.04015 -0.00042 0.00000 -0.00440 -0.00420 2.03594 R20 5.04501 0.00004 0.00000 0.03463 0.03228 5.07729 R21 3.70103 -0.00382 0.00000 0.11486 0.11512 3.81614 R22 4.55172 -0.00228 0.00000 0.08943 0.09103 4.64275 R23 4.49415 -0.00132 0.00000 0.03792 0.03800 4.53214 R24 4.58803 -0.00241 0.00000 0.07483 0.07416 4.66219 R25 5.23363 0.00107 0.00000 -0.02157 -0.02255 5.21108 R26 4.37541 -0.00082 0.00000 0.07490 0.07654 4.45195 R27 2.02315 -0.00029 0.00000 -0.00050 -0.00056 2.02258 R28 2.03996 -0.00050 0.00000 -0.00102 -0.00084 2.03911 R29 2.61417 -0.00185 0.00000 0.00422 0.00449 2.61866 R30 2.04346 -0.00041 0.00000 -0.00320 -0.00320 2.04026 R31 2.66961 0.00366 0.00000 -0.02579 -0.02423 2.64538 R32 2.04317 0.00094 0.00000 -0.00238 -0.00262 2.04055 R33 2.02783 -0.00046 0.00000 -0.00291 -0.00159 2.02624 A1 1.96152 0.00094 0.00000 0.00993 0.00984 1.97136 A2 2.03502 0.00037 0.00000 0.00598 0.00549 2.04051 A3 2.03437 0.00003 0.00000 0.01821 0.01818 2.05255 A4 1.30723 0.00042 0.00000 0.01697 0.01732 1.32454 A5 2.16935 -0.00073 0.00000 -0.02093 -0.02028 2.14907 A6 1.45196 0.00002 0.00000 0.00338 0.00332 1.45528 A7 1.57063 -0.00020 0.00000 -0.00835 -0.00857 1.56206 A8 2.28179 -0.00078 0.00000 0.00151 0.00164 2.28343 A9 2.21045 -0.00065 0.00000 0.01199 0.01119 2.22163 A10 0.74659 -0.00020 0.00000 0.00606 0.00599 0.75258 A11 0.88107 -0.00078 0.00000 -0.00042 -0.00022 0.88085 A12 0.80555 -0.00048 0.00000 0.01029 0.01052 0.81607 A13 2.11343 -0.00012 0.00000 -0.00911 -0.00913 2.10430 A14 2.01398 0.00058 0.00000 0.02100 0.02099 2.03497 A15 1.70107 0.00092 0.00000 -0.00684 -0.00749 1.69358 A16 1.97659 0.00013 0.00000 -0.01995 -0.02236 1.95424 A17 2.10353 -0.00042 0.00000 -0.00497 -0.00528 2.09825 A18 1.89401 0.00024 0.00000 0.01343 0.01325 1.90726 A19 1.53021 -0.00003 0.00000 0.00521 0.00571 1.53592 A20 2.04578 0.00063 0.00000 0.03062 0.03054 2.07632 A21 1.89846 0.00011 0.00000 0.00146 0.00146 1.89992 A22 1.53665 -0.00013 0.00000 -0.01282 -0.01159 1.52506 A23 1.66319 -0.00054 0.00000 0.01586 0.01565 1.67883 A24 1.94026 -0.00101 0.00000 0.00383 0.00309 1.94335 A25 0.98677 0.00015 0.00000 -0.01480 -0.01534 0.97144 A26 1.16572 -0.00081 0.00000 -0.02481 -0.02613 1.13959 A27 0.77886 -0.00037 0.00000 -0.00067 -0.00050 0.77836 A28 1.17691 -0.00027 0.00000 -0.03291 -0.03387 1.14304 A29 1.21942 -0.00152 0.00000 -0.05513 -0.05661 1.16282 A30 0.78029 0.00011 0.00000 0.00154 0.00168 0.78197 A31 2.14610 -0.00113 0.00000 -0.00850 -0.00953 2.13656 A32 2.01354 -0.00132 0.00000 0.02409 0.02391 2.03745 A33 2.26017 0.00064 0.00000 -0.02752 -0.02985 2.23032 A34 1.93948 0.00130 0.00000 0.02685 0.02581 1.96528 A35 2.32588 0.00118 0.00000 -0.02333 -0.02350 2.30238 A36 1.59747 0.00017 0.00000 -0.02840 -0.02895 1.56852 A37 1.46740 0.00087 0.00000 0.00173 0.00136 1.46876 A38 1.33667 0.00188 0.00000 0.01328 0.01406 1.35074 A39 2.08754 0.00205 0.00000 -0.00316 -0.00403 2.08351 A40 0.83016 0.00121 0.00000 -0.00478 -0.00452 0.82564 A41 0.90291 0.00019 0.00000 -0.01599 -0.01532 0.88759 A42 0.76565 0.00058 0.00000 -0.00666 -0.00695 0.75870 A43 0.75013 -0.00013 0.00000 0.00563 0.00564 0.75577 A44 0.83638 -0.00026 0.00000 0.00542 0.00550 0.84188 A45 2.11382 -0.00061 0.00000 0.00825 0.00806 2.12188 A46 1.42538 0.00044 0.00000 0.00262 0.00276 1.42814 A47 0.85190 -0.00053 0.00000 0.00101 0.00124 0.85314 A48 1.38019 -0.00028 0.00000 0.00697 0.00707 1.38725 A49 1.56735 -0.00009 0.00000 -0.01286 -0.01290 1.55445 A50 2.20520 -0.00009 0.00000 0.00527 0.00438 2.20958 A51 2.24537 -0.00002 0.00000 0.00261 0.00243 2.24779 A52 1.97774 0.00056 0.00000 0.00431 0.00422 1.98196 A53 2.21923 -0.00075 0.00000 -0.02185 -0.02136 2.19786 A54 1.95738 0.00054 0.00000 0.01768 0.01779 1.97517 A55 0.90293 0.00058 0.00000 0.00360 0.00412 0.90705 A56 0.95903 0.00028 0.00000 0.01884 0.01936 0.97839 A57 1.96668 0.00013 0.00000 -0.00783 -0.00794 1.95874 A58 1.66405 -0.00079 0.00000 0.02034 0.02013 1.68418 A59 0.76044 -0.00022 0.00000 0.00290 0.00328 0.76372 A60 0.96759 0.00064 0.00000 0.01149 0.01180 0.97938 A61 0.82860 0.00055 0.00000 0.02788 0.02832 0.85693 A62 1.57613 0.00020 0.00000 -0.01036 -0.01050 1.56564 A63 1.75537 -0.00037 0.00000 0.04774 0.04799 1.80336 A64 0.76372 0.00012 0.00000 0.00269 0.00301 0.76673 A65 2.23593 -0.00008 0.00000 -0.01875 -0.01899 2.21694 A66 1.71182 0.00076 0.00000 -0.00878 -0.00796 1.70386 A67 1.96529 -0.00019 0.00000 -0.01308 -0.01374 1.95155 A68 1.80017 0.00079 0.00000 0.01740 0.01799 1.81816 A69 1.57566 0.00003 0.00000 -0.01590 -0.01625 1.55941 A70 1.94245 0.00081 0.00000 0.03009 0.03010 1.97255 A71 2.31348 -0.00123 0.00000 -0.03803 -0.04122 2.27226 A72 1.93944 0.00065 0.00000 0.03159 0.03288 1.97232 A73 0.87773 0.00082 0.00000 -0.01538 -0.01507 0.86266 A74 0.85765 0.00042 0.00000 -0.00614 -0.00613 0.85152 A75 2.26268 0.00136 0.00000 0.00441 0.00331 2.26599 A76 0.76710 0.00069 0.00000 -0.00723 -0.00732 0.75978 A77 2.25469 0.00071 0.00000 -0.03017 -0.03172 2.22297 A78 1.57742 0.00014 0.00000 -0.02069 -0.01998 1.55744 A79 1.42438 0.00153 0.00000 -0.01539 -0.01545 1.40892 A80 1.41654 0.00105 0.00000 0.02031 0.02121 1.43775 A81 2.18061 0.00192 0.00000 -0.03256 -0.03475 2.14586 A82 1.93436 0.00053 0.00000 0.03622 0.03638 1.97074 A83 2.19485 -0.00248 0.00000 -0.01015 -0.01163 2.18322 A84 1.95866 0.00058 0.00000 0.02181 0.02064 1.97929 D1 3.03755 -0.00063 0.00000 -0.04144 -0.04131 2.99624 D2 -0.44409 -0.00057 0.00000 -0.02038 -0.02059 -0.46468 D3 -1.19906 0.00014 0.00000 -0.04889 -0.04908 -1.24814 D4 -1.45744 -0.00078 0.00000 -0.07755 -0.07670 -1.53414 D5 0.43723 -0.00218 0.00000 -0.03438 -0.03448 0.40274 D6 -3.04441 -0.00212 0.00000 -0.01332 -0.01376 -3.05817 D7 2.48380 -0.00141 0.00000 -0.04183 -0.04225 2.44155 D8 2.22542 -0.00233 0.00000 -0.07049 -0.06987 2.15555 D9 -1.66547 -0.00011 0.00000 -0.00804 -0.00774 -1.67321 D10 1.13608 -0.00005 0.00000 0.01302 0.01298 1.14906 D11 0.38111 0.00066 0.00000 -0.01549 -0.01551 0.36560 D12 0.12273 -0.00026 0.00000 -0.04415 -0.04313 0.07960 D13 -2.74756 0.00142 0.00000 0.04011 0.03950 -2.70805 D14 3.04253 0.00172 0.00000 0.04746 0.04731 3.08984 D15 1.76258 0.00160 0.00000 0.05054 0.05055 1.81314 D16 -2.50382 0.00198 0.00000 0.09404 0.09551 -2.40831 D17 -2.32798 0.00153 0.00000 0.04656 0.04595 -2.28204 D18 -2.82108 0.00182 0.00000 0.05391 0.05375 -2.76733 D19 2.18216 0.00171 0.00000 0.05699 0.05699 2.23915 D20 -2.08424 0.00208 0.00000 0.10050 0.10195 -1.98229 D21 2.93951 0.00115 0.00000 0.04145 0.04126 2.98077 D22 2.44641 0.00144 0.00000 0.04880 0.04907 2.49548 D23 1.16647 0.00133 0.00000 0.05188 0.05231 1.21877 D24 -3.09993 0.00170 0.00000 0.09539 0.09726 -3.00267 D25 -1.99545 -0.00050 0.00000 -0.00914 -0.00892 -2.00437 D26 2.96931 -0.00005 0.00000 0.06408 0.06391 3.03322 D27 0.49933 0.00133 0.00000 -0.01508 -0.01544 0.48388 D28 -1.12960 -0.00051 0.00000 -0.03980 -0.03871 -1.16830 D29 -0.51025 0.00007 0.00000 0.08409 0.08372 -0.42653 D30 -2.98023 0.00144 0.00000 0.00493 0.00437 -2.97586 D31 1.67403 -0.00039 0.00000 -0.01979 -0.01889 1.65514 D32 -2.51992 0.00031 0.00000 0.05855 0.05863 -2.46129 D33 1.29328 0.00168 0.00000 -0.02061 -0.02072 1.27256 D34 -0.33564 -0.00015 0.00000 -0.04533 -0.04398 -0.37962 D35 -2.25981 0.00099 0.00000 0.07743 0.07710 -2.18271 D36 1.55339 0.00237 0.00000 -0.00173 -0.00225 1.55114 D37 -0.07553 0.00053 0.00000 -0.02645 -0.02551 -0.10104 D38 2.59088 -0.00070 0.00000 -0.02988 -0.02980 2.56109 D39 1.56657 -0.00091 0.00000 -0.03482 -0.03457 1.53200 D40 2.35392 -0.00215 0.00000 -0.06898 -0.06859 2.28533 D41 -1.51627 -0.00133 0.00000 -0.02329 -0.02328 -1.53956 D42 -2.54058 -0.00154 0.00000 -0.02823 -0.02806 -2.56864 D43 -1.75324 -0.00279 0.00000 -0.06239 -0.06208 -1.81531 D44 -1.93498 -0.00067 0.00000 -0.03949 -0.03967 -1.97465 D45 -2.95928 -0.00089 0.00000 -0.04443 -0.04444 -3.00373 D46 -2.17194 -0.00213 0.00000 -0.07859 -0.07846 -2.25040 D47 -2.30534 -0.00130 0.00000 -0.06196 -0.06187 -2.36721 D48 2.95354 -0.00152 0.00000 -0.06690 -0.06664 2.88689 D49 -2.54230 -0.00276 0.00000 -0.10106 -0.10066 -2.64296 D50 -1.09080 0.00069 0.00000 0.03537 0.03464 -1.05616 D51 2.52548 -0.00035 0.00000 -0.02204 -0.02211 2.50338 D52 -2.51277 0.00061 0.00000 0.01926 0.01943 -2.49334 D53 -3.13910 -0.00006 0.00000 0.00788 0.00792 -3.13117 D54 1.58076 0.00125 0.00000 0.01827 0.01814 1.59891 D55 2.82570 0.00221 0.00000 0.05956 0.05968 2.88537 D56 2.19937 0.00153 0.00000 0.04818 0.04817 2.24754 D57 -2.79841 -0.00145 0.00000 -0.09382 -0.09404 -2.89245 D58 -1.55348 -0.00049 0.00000 -0.05252 -0.05250 -1.60598 D59 -2.17981 -0.00117 0.00000 -0.06390 -0.06401 -2.24382 D60 2.52357 0.00065 0.00000 0.03796 0.03776 2.56133 D61 1.49842 0.00029 0.00000 0.03751 0.03759 1.53601 D62 1.69631 0.00134 0.00000 0.12280 0.12306 1.81937 D63 -1.55205 0.00103 0.00000 0.02467 0.02417 -1.52788 D64 -2.57719 0.00067 0.00000 0.02422 0.02400 -2.55320 D65 -2.37930 0.00173 0.00000 0.10951 0.10947 -2.26984 D66 2.98195 0.00078 0.00000 0.01252 0.01224 2.99418 D67 1.95680 0.00042 0.00000 0.01207 0.01207 1.96887 D68 2.15469 0.00147 0.00000 0.09736 0.09754 2.25222 D69 -2.93405 0.00124 0.00000 0.03332 0.03286 -2.90119 D70 2.32399 0.00088 0.00000 0.03287 0.03269 2.35668 D71 2.52188 0.00194 0.00000 0.11816 0.11816 2.64004 D72 2.74611 -0.00223 0.00000 -0.04729 -0.04757 2.69855 D73 -3.04846 -0.00261 0.00000 -0.05119 -0.05137 -3.09983 D74 2.47721 -0.00304 0.00000 -0.07196 -0.07198 2.40524 D75 -1.76121 -0.00178 0.00000 -0.04712 -0.04696 -1.80817 D76 -2.91183 -0.00161 0.00000 -0.08442 -0.08550 -2.99733 D77 -2.42322 -0.00200 0.00000 -0.08832 -0.08930 -2.51252 D78 3.10246 -0.00243 0.00000 -0.10910 -0.10991 2.99255 D79 -1.13597 -0.00116 0.00000 -0.08426 -0.08490 -1.22086 D80 2.35088 -0.00187 0.00000 -0.08623 -0.08638 2.26450 D81 2.83949 -0.00226 0.00000 -0.09013 -0.09019 2.74931 D82 2.08198 -0.00269 0.00000 -0.11090 -0.11080 1.97119 D83 -2.15644 -0.00142 0.00000 -0.08606 -0.08578 -2.24222 D84 -1.81215 -0.00201 0.00000 -0.06120 -0.06129 -1.87344 D85 -0.92875 0.00186 0.00000 0.00217 0.00243 -0.92632 D86 0.26792 0.00068 0.00000 0.02616 0.02617 0.29409 D87 -0.12709 0.00079 0.00000 0.03223 0.03308 -0.09401 D88 -1.79440 0.00020 0.00000 0.03444 0.03492 -1.75948 D89 0.85825 0.00112 0.00000 0.10950 0.10806 0.96631 D90 -1.56846 0.00193 0.00000 0.03107 0.03143 -1.53703 D91 -1.96346 0.00203 0.00000 0.03714 0.03833 -1.92513 D92 2.65241 0.00145 0.00000 0.03935 0.04018 2.69258 D93 -0.97813 0.00237 0.00000 0.11441 0.11332 -0.86481 D94 2.13809 0.00098 0.00000 0.02741 0.02696 2.16505 D95 1.74308 0.00108 0.00000 0.03348 0.03387 1.77695 D96 0.07577 0.00050 0.00000 0.03568 0.03571 0.11148 D97 2.72842 0.00142 0.00000 0.11075 0.10885 2.83727 D98 -0.24732 -0.00063 0.00000 -0.06059 -0.06139 -0.30871 D99 -2.14309 -0.00184 0.00000 -0.04586 -0.04590 -2.18899 D100 1.68636 -0.00014 0.00000 -0.13067 -0.13145 1.55491 D101 0.14291 -0.00088 0.00000 -0.06479 -0.06635 0.07657 D102 -1.75285 -0.00209 0.00000 -0.05006 -0.05086 -1.80371 D103 2.07660 -0.00039 0.00000 -0.13487 -0.13641 1.94019 D104 -0.86154 -0.00162 0.00000 -0.12476 -0.12198 -0.98352 D105 -2.75731 -0.00282 0.00000 -0.11003 -0.10649 -2.86380 D106 1.07215 -0.00113 0.00000 -0.19485 -0.19205 0.88010 D107 1.79173 -0.00067 0.00000 -0.05006 -0.04942 1.74231 D108 -0.10404 -0.00188 0.00000 -0.03533 -0.03393 -0.13797 D109 -2.55777 -0.00018 0.00000 -0.12014 -0.11948 -2.67725 Item Value Threshold Converged? Maximum Force 0.003816 0.000450 NO RMS Force 0.001289 0.000300 NO Maximum Displacement 0.179974 0.001800 NO RMS Displacement 0.027815 0.001200 NO Predicted change in Energy=-6.939972D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094387 1.547135 -0.254442 2 1 0 -0.066269 1.373118 -1.304302 3 1 0 -0.226068 2.521747 0.062252 4 6 0 1.137509 0.866609 0.338863 5 1 0 1.435206 1.093358 1.345558 6 6 0 1.505275 -0.343337 -0.245412 7 1 0 2.365445 -0.902419 0.078701 8 1 0 1.316170 -0.449262 -1.300758 9 6 0 -1.539794 0.420848 0.274736 10 1 0 -1.608512 0.796195 1.274709 11 1 0 -2.278386 0.835999 -0.393460 12 6 0 -1.128479 -0.851229 -0.089812 13 1 0 -1.532441 -1.169719 -1.039044 14 6 0 0.003065 -1.579845 0.295382 15 1 0 0.200508 -2.422426 -0.350430 16 1 0 0.320951 -1.735301 1.307550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076243 0.000000 3 H 1.073710 1.792304 0.000000 4 C 1.379577 2.098958 2.162253 0.000000 5 H 2.136285 3.058505 2.539095 1.073999 0.000000 6 C 2.358935 2.556797 3.361682 1.393053 2.144805 7 H 3.356934 3.606105 4.294313 2.169094 2.540354 8 H 2.563813 2.287404 3.614303 2.109927 3.065426 9 C 2.054044 2.360393 2.486925 2.714915 3.232577 10 H 2.408750 3.059845 2.521653 2.901965 3.059011 11 H 2.480946 2.451855 2.694703 3.493648 4.108672 12 C 2.697157 2.747907 3.494916 2.875662 3.523378 13 H 3.262433 2.947209 4.067724 3.629586 4.428857 14 C 3.176264 3.359135 4.114597 2.697034 3.209348 15 H 3.972140 3.922651 4.979671 3.488675 4.094093 16 H 3.642189 4.078477 4.469055 2.893969 3.040448 6 7 8 9 10 6 C 0.000000 7 H 1.075879 0.000000 8 H 1.077375 1.791434 0.000000 9 C 3.182291 4.127996 3.375767 0.000000 10 H 3.647598 4.484201 4.091205 1.070305 0.000000 11 H 3.965960 4.980984 3.923763 1.079053 1.798083 12 C 2.686787 3.498359 2.757585 1.385734 2.192341 13 H 3.246610 4.063781 2.949939 2.063002 3.037114 14 C 2.019417 2.467122 2.355870 2.526582 3.033453 15 H 2.456839 2.679838 2.457886 3.391709 4.034000 16 H 2.398307 2.526602 3.073699 3.029531 3.183140 11 12 13 14 15 11 H 0.000000 12 C 2.064274 0.000000 13 H 2.235200 1.079658 0.000000 14 C 3.393498 1.399874 2.075253 0.000000 15 H 4.094399 2.074316 2.246459 1.079815 0.000000 16 H 4.032564 2.198875 3.043263 1.072242 1.798763 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 -0.951241 -1.221486 -0.259910 2 1 0 -0.742962 -1.176869 -1.314864 3 1 0 -1.233280 -2.203557 0.070002 4 6 0 -1.411327 -0.065028 0.335203 5 1 0 -1.763277 -0.075621 1.349843 6 6 0 -1.040558 1.135750 -0.265845 7 1 0 -1.424702 2.086475 0.059840 8 1 0 -0.847591 1.108116 -1.325438 9 6 0 1.044439 -1.217463 0.226241 10 1 0 0.909758 -1.558358 1.231828 11 1 0 1.402675 -1.983156 -0.444383 12 6 0 1.419336 0.060760 -0.155669 13 1 0 1.912050 0.087014 -1.115985 14 6 0 0.909225 1.305492 0.231728 15 1 0 1.210556 2.106693 -0.426508 16 1 0 0.757530 1.621112 1.245175 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5214335 4.0065350 2.4216443 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 230.7527786373 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) = -231.606894358 A.U. after 13 cycles Convg = 0.5344D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003834057 0.001942421 -0.007035826 2 1 0.002519055 0.003898635 0.000642628 3 1 0.000031575 -0.001189256 0.005879693 4 6 -0.000703679 -0.000513676 -0.004331096 5 1 0.002313280 0.001761714 -0.001088104 6 6 -0.006463239 -0.011724065 -0.003171011 7 1 -0.001767112 0.001353072 0.005004463 8 1 0.004569262 0.002285347 0.000988530 9 6 -0.002157038 -0.004480088 -0.000448112 10 1 0.006172710 -0.002856508 0.003366341 11 1 -0.002929904 0.002785876 0.006213212 12 6 -0.002870167 -0.003152221 -0.011060677 13 1 0.003274445 0.001908863 -0.001857482 14 6 0.002804918 0.005501701 -0.002068162 15 1 0.001533949 -0.002903154 0.006444529 16 1 -0.002493997 0.005381340 0.002521074 ------------------------------------------------------------------- Cartesian Forces: Max 0.011724065 RMS 0.004167068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002041793 RMS 0.000887635 Search for a saddle point. Step number 14 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00836 0.00674 0.01925 0.02380 0.03286 Eigenvalues --- 0.03376 0.03459 0.03649 0.03723 0.04171 Eigenvalues --- 0.04222 0.04394 0.04515 0.04947 0.05082 Eigenvalues --- 0.05536 0.05583 0.05708 0.05928 0.06383 Eigenvalues --- 0.06719 0.06842 0.07179 0.08919 0.09417 Eigenvalues --- 0.09546 0.09846 0.11049 0.24835 0.25307 Eigenvalues --- 0.26246 0.26891 0.27230 0.27963 0.28151 Eigenvalues --- 0.28414 0.31058 0.32819 0.33148 0.34036 Eigenvalues --- 0.36525 0.36525 Eigenvectors required to have negative eigenvalues: R21 D106 R22 R24 D100 1 -0.32408 0.26109 -0.25334 -0.22602 0.21847 D103 D109 R26 R4 D36 1 0.20763 0.18719 -0.15612 0.15496 0.14894 RFO step: Lambda0=3.554890926D-04 Lambda=-9.57747963D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03228057 RMS(Int)= 0.00186995 Iteration 2 RMS(Cart)= 0.00122428 RMS(Int)= 0.00080941 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00080941 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03380 -0.00026 0.00000 -0.00234 -0.00157 2.03223 R2 2.02902 0.00018 0.00000 0.00176 0.00206 2.03108 R3 2.60702 0.00077 0.00000 0.00513 0.00594 2.61297 R4 3.88158 0.00021 0.00000 -0.00639 -0.00568 3.87590 R5 4.55188 0.00039 0.00000 -0.00132 -0.00042 4.55146 R6 4.68831 0.00026 0.00000 -0.01591 -0.01513 4.67318 R7 5.09689 0.00068 0.00000 0.00477 0.00337 5.10026 R8 4.46050 0.00086 0.00000 0.02357 0.02505 4.48555 R9 5.19279 0.00096 0.00000 0.03208 0.03104 5.22383 R10 4.69961 0.00019 0.00000 -0.01086 -0.01101 4.68860 R11 2.02956 -0.00001 0.00000 0.00129 0.00129 2.03086 R12 2.63249 0.00107 0.00000 -0.00662 -0.00591 2.62658 R13 5.13045 0.00003 0.00000 -0.01842 -0.01866 5.11179 R14 5.48392 -0.00148 0.00000 -0.07327 -0.07339 5.41053 R15 5.43421 0.00021 0.00000 0.00898 0.00584 5.44005 R16 5.09666 -0.00068 0.00000 -0.01097 -0.01106 5.08559 R17 5.46881 -0.00125 0.00000 -0.09655 -0.09674 5.37207 R18 2.03312 -0.00023 0.00000 -0.00107 -0.00056 2.03256 R19 2.03594 -0.00032 0.00000 -0.00319 -0.00264 2.03331 R20 5.07729 -0.00048 0.00000 0.00232 0.00062 5.07791 R21 3.81614 -0.00174 0.00000 0.02084 0.02152 3.83766 R22 4.64275 -0.00110 0.00000 0.02035 0.02148 4.66423 R23 4.53214 -0.00053 0.00000 0.00641 0.00702 4.53916 R24 4.66219 -0.00130 0.00000 0.00557 0.00518 4.66736 R25 5.21108 0.00043 0.00000 0.01025 0.00908 5.22016 R26 4.45195 -0.00004 0.00000 0.04098 0.04250 4.49445 R27 2.02258 -0.00023 0.00000 0.00181 0.00221 2.02480 R28 2.03911 -0.00003 0.00000 -0.00130 -0.00109 2.03803 R29 2.61866 0.00070 0.00000 0.00106 0.00156 2.62022 R30 2.04026 -0.00016 0.00000 -0.00326 -0.00326 2.03700 R31 2.64538 0.00042 0.00000 -0.01238 -0.01118 2.63420 R32 2.04055 0.00007 0.00000 -0.00273 -0.00271 2.03784 R33 2.02624 -0.00056 0.00000 -0.00062 0.00017 2.02642 A1 1.97136 0.00072 0.00000 0.01679 0.01687 1.98823 A2 2.04051 -0.00018 0.00000 0.01563 0.01526 2.05577 A3 2.05255 0.00061 0.00000 0.02368 0.02362 2.07617 A4 1.32454 0.00084 0.00000 0.02770 0.02819 1.35273 A5 2.14907 -0.00048 0.00000 -0.03178 -0.03138 2.11769 A6 1.45528 0.00038 0.00000 0.00409 0.00362 1.45890 A7 1.56206 -0.00018 0.00000 -0.01092 -0.01136 1.55070 A8 2.28343 0.00000 0.00000 -0.00495 -0.00523 2.27820 A9 2.22163 -0.00026 0.00000 0.00019 -0.00143 2.22021 A10 0.75258 0.00006 0.00000 0.00338 0.00338 0.75596 A11 0.88085 -0.00037 0.00000 -0.00982 -0.00960 0.87125 A12 0.81607 0.00025 0.00000 0.01010 0.01023 0.82630 A13 2.10430 -0.00024 0.00000 -0.01398 -0.01425 2.09005 A14 2.03497 0.00049 0.00000 0.03034 0.03065 2.06562 A15 1.69358 0.00030 0.00000 0.00184 0.00152 1.69510 A16 1.95424 -0.00039 0.00000 -0.02263 -0.02492 1.92932 A17 2.09825 -0.00030 0.00000 -0.01450 -0.01469 2.08356 A18 1.90726 0.00008 0.00000 0.00930 0.00915 1.91640 A19 1.53592 -0.00012 0.00000 -0.00162 -0.00060 1.53532 A20 2.07632 0.00038 0.00000 0.02931 0.02928 2.10560 A21 1.89992 0.00008 0.00000 0.00358 0.00355 1.90347 A22 1.52506 -0.00003 0.00000 -0.00823 -0.00680 1.51826 A23 1.67883 -0.00010 0.00000 0.00307 0.00295 1.68179 A24 1.94335 -0.00071 0.00000 -0.01926 -0.02091 1.92244 A25 0.97144 0.00008 0.00000 -0.01418 -0.01466 0.95677 A26 1.13959 -0.00065 0.00000 -0.03591 -0.03721 1.10238 A27 0.77836 -0.00013 0.00000 -0.00298 -0.00280 0.77556 A28 1.14304 -0.00051 0.00000 -0.03775 -0.03899 1.10405 A29 1.16282 -0.00147 0.00000 -0.07397 -0.07563 1.08719 A30 0.78197 -0.00029 0.00000 -0.00359 -0.00328 0.77869 A31 2.13656 -0.00079 0.00000 -0.02959 -0.02950 2.10706 A32 2.03745 -0.00065 0.00000 0.01519 0.01510 2.05255 A33 2.23032 0.00026 0.00000 -0.00719 -0.00937 2.22095 A34 1.96528 0.00082 0.00000 0.02139 0.02141 1.98670 A35 2.30238 0.00035 0.00000 -0.01041 -0.01054 2.29184 A36 1.56852 0.00010 0.00000 -0.01755 -0.01798 1.55054 A37 1.46876 0.00064 0.00000 0.00603 0.00543 1.47419 A38 1.35074 0.00129 0.00000 0.03320 0.03374 1.38447 A39 2.08351 0.00112 0.00000 0.02188 0.02147 2.10498 A40 0.82564 0.00035 0.00000 0.00540 0.00555 0.83119 A41 0.88759 -0.00034 0.00000 -0.01292 -0.01237 0.87521 A42 0.75870 0.00017 0.00000 -0.00070 -0.00064 0.75806 A43 0.75577 0.00009 0.00000 0.00372 0.00378 0.75955 A44 0.84188 0.00000 0.00000 0.00584 0.00591 0.84779 A45 2.12188 0.00030 0.00000 0.00512 0.00457 2.12645 A46 1.42814 0.00057 0.00000 0.01010 0.01022 1.43836 A47 0.85314 0.00006 0.00000 -0.00351 -0.00328 0.84987 A48 1.38725 0.00052 0.00000 0.00850 0.00852 1.39577 A49 1.55445 -0.00010 0.00000 -0.01267 -0.01265 1.54180 A50 2.20958 0.00004 0.00000 0.00644 0.00529 2.21486 A51 2.24779 0.00040 0.00000 0.00674 0.00603 2.25382 A52 1.98196 0.00065 0.00000 0.00650 0.00664 1.98860 A53 2.19786 -0.00153 0.00000 -0.04136 -0.04087 2.15699 A54 1.97517 0.00076 0.00000 0.03383 0.03382 2.00899 A55 0.90705 0.00047 0.00000 0.00817 0.00874 0.91579 A56 0.97839 0.00027 0.00000 0.02067 0.02126 0.99965 A57 1.95874 -0.00012 0.00000 -0.00845 -0.00832 1.95042 A58 1.68418 -0.00017 0.00000 -0.00033 -0.00022 1.68396 A59 0.76372 -0.00003 0.00000 0.00147 0.00195 0.76567 A60 0.97938 0.00046 0.00000 0.02081 0.02126 1.00064 A61 0.85693 0.00041 0.00000 0.03717 0.03766 0.89459 A62 1.56564 -0.00001 0.00000 -0.00892 -0.00862 1.55702 A63 1.80336 0.00003 0.00000 0.03037 0.03022 1.83358 A64 0.76673 -0.00006 0.00000 0.00054 0.00105 0.76778 A65 2.21694 -0.00021 0.00000 -0.02224 -0.02211 2.19483 A66 1.70386 0.00020 0.00000 -0.00725 -0.00672 1.69713 A67 1.95155 -0.00015 0.00000 -0.01245 -0.01250 1.93905 A68 1.81816 0.00023 0.00000 0.02004 0.02036 1.83852 A69 1.55941 -0.00005 0.00000 -0.01355 -0.01357 1.54584 A70 1.97255 0.00048 0.00000 0.03769 0.03782 2.01037 A71 2.27226 -0.00087 0.00000 -0.06098 -0.06247 2.20979 A72 1.97232 0.00045 0.00000 0.03527 0.03575 2.00807 A73 0.86266 0.00015 0.00000 -0.00814 -0.00792 0.85474 A74 0.85152 0.00007 0.00000 0.00104 0.00107 0.85260 A75 2.26599 0.00069 0.00000 0.01332 0.01217 2.27816 A76 0.75978 0.00024 0.00000 0.00125 0.00129 0.76107 A77 2.22297 0.00042 0.00000 -0.00388 -0.00527 2.21770 A78 1.55744 0.00014 0.00000 -0.00987 -0.00950 1.54794 A79 1.40892 0.00103 0.00000 0.00621 0.00607 1.41500 A80 1.43775 0.00077 0.00000 0.02455 0.02490 1.46265 A81 2.14586 0.00098 0.00000 -0.00358 -0.00502 2.14084 A82 1.97074 0.00042 0.00000 0.03489 0.03479 2.00554 A83 2.18322 -0.00169 0.00000 -0.03821 -0.03785 2.14537 A84 1.97929 0.00046 0.00000 0.00904 0.00933 1.98862 D1 2.99624 -0.00069 0.00000 -0.04960 -0.04938 2.94686 D2 -0.46468 -0.00087 0.00000 -0.04571 -0.04602 -0.51070 D3 -1.24814 -0.00047 0.00000 -0.04994 -0.05008 -1.29821 D4 -1.53414 -0.00111 0.00000 -0.08260 -0.08124 -1.61539 D5 0.40274 -0.00102 0.00000 -0.05697 -0.05675 0.34599 D6 -3.05817 -0.00120 0.00000 -0.05308 -0.05340 -3.11157 D7 2.44155 -0.00080 0.00000 -0.05731 -0.05745 2.38410 D8 2.15555 -0.00144 0.00000 -0.08997 -0.08862 2.06693 D9 -1.67321 0.00018 0.00000 0.00066 0.00087 -1.67234 D10 1.14906 0.00000 0.00000 0.00455 0.00423 1.15329 D11 0.36560 0.00040 0.00000 0.00032 0.00017 0.36578 D12 0.07960 -0.00024 0.00000 -0.03234 -0.03099 0.04860 D13 -2.70805 0.00134 0.00000 0.07282 0.07279 -2.63527 D14 3.08984 0.00152 0.00000 0.08233 0.08234 -3.11101 D15 1.81314 0.00132 0.00000 0.08074 0.08070 1.89384 D16 -2.40831 0.00170 0.00000 0.11766 0.11822 -2.29009 D17 -2.28204 0.00141 0.00000 0.07063 0.07057 -2.21147 D18 -2.76733 0.00159 0.00000 0.08014 0.08012 -2.68722 D19 2.23915 0.00139 0.00000 0.07855 0.07848 2.31763 D20 -1.98229 0.00177 0.00000 0.11547 0.11600 -1.86629 D21 2.98077 0.00119 0.00000 0.06390 0.06433 3.04510 D22 2.49548 0.00137 0.00000 0.07341 0.07388 2.56936 D23 1.21877 0.00118 0.00000 0.07182 0.07225 1.29102 D24 -3.00267 0.00156 0.00000 0.10874 0.10977 -2.89290 D25 -2.00437 -0.00033 0.00000 -0.00423 -0.00393 -2.00830 D26 3.03322 0.00041 0.00000 0.05728 0.05747 3.09069 D27 0.48388 0.00130 0.00000 0.03634 0.03667 0.52056 D28 -1.16830 -0.00010 0.00000 -0.01807 -0.01732 -1.18562 D29 -0.42653 0.00024 0.00000 0.06122 0.06086 -0.36567 D30 -2.97586 0.00113 0.00000 0.04028 0.04006 -2.93580 D31 1.65514 -0.00027 0.00000 -0.01413 -0.01393 1.64120 D32 -2.46129 0.00034 0.00000 0.05360 0.05366 -2.40762 D33 1.27256 0.00123 0.00000 0.03267 0.03287 1.30543 D34 -0.37962 -0.00017 0.00000 -0.02174 -0.02113 -0.40075 D35 -2.18271 0.00101 0.00000 0.08343 0.08230 -2.10040 D36 1.55114 0.00190 0.00000 0.06250 0.06151 1.61265 D37 -0.10104 0.00050 0.00000 0.00809 0.00751 -0.09353 D38 2.56109 -0.00056 0.00000 -0.04158 -0.04146 2.51962 D39 1.53200 -0.00066 0.00000 -0.04587 -0.04563 1.48638 D40 2.28533 -0.00167 0.00000 -0.09916 -0.09881 2.18652 D41 -1.53956 -0.00092 0.00000 -0.05283 -0.05305 -1.59261 D42 -2.56864 -0.00102 0.00000 -0.05712 -0.05721 -2.62585 D43 -1.81531 -0.00202 0.00000 -0.11041 -0.11039 -1.92571 D44 -1.97465 -0.00049 0.00000 -0.04635 -0.04643 -2.02107 D45 -3.00373 -0.00059 0.00000 -0.05064 -0.05059 -3.05432 D46 -2.25040 -0.00159 0.00000 -0.10392 -0.10377 -2.35417 D47 -2.36721 -0.00094 0.00000 -0.07297 -0.07280 -2.44001 D48 2.88689 -0.00104 0.00000 -0.07726 -0.07696 2.80993 D49 -2.64296 -0.00204 0.00000 -0.13055 -0.13015 -2.77311 D50 -1.05616 0.00129 0.00000 0.04651 0.04572 -1.01043 D51 2.50338 -0.00037 0.00000 -0.02984 -0.02995 2.47342 D52 -2.49334 0.00037 0.00000 0.02961 0.02984 -2.46350 D53 -3.13117 0.00011 0.00000 0.00786 0.00787 -3.12331 D54 1.59891 0.00072 0.00000 0.02856 0.02860 1.62750 D55 2.88537 0.00146 0.00000 0.08800 0.08839 2.97376 D56 2.24754 0.00120 0.00000 0.06625 0.06642 2.31396 D57 -2.89245 -0.00155 0.00000 -0.10381 -0.10428 -2.99673 D58 -1.60598 -0.00081 0.00000 -0.04437 -0.04449 -1.65047 D59 -2.24382 -0.00107 0.00000 -0.06612 -0.06646 -2.31027 D60 2.56133 0.00082 0.00000 0.05627 0.05647 2.61780 D61 1.53601 0.00059 0.00000 0.05089 0.05120 1.58721 D62 1.81937 0.00163 0.00000 0.12794 0.12834 1.94771 D63 -1.52788 0.00074 0.00000 0.04284 0.04256 -1.48532 D64 -2.55320 0.00051 0.00000 0.03747 0.03729 -2.51591 D65 -2.26984 0.00156 0.00000 0.11451 0.11443 -2.15541 D66 2.99418 0.00069 0.00000 0.03672 0.03667 3.03085 D67 1.96887 0.00045 0.00000 0.03134 0.03140 2.00026 D68 2.25222 0.00150 0.00000 0.10839 0.10854 2.36076 D69 -2.90119 0.00115 0.00000 0.06326 0.06290 -2.83829 D70 2.35668 0.00092 0.00000 0.05788 0.05763 2.41431 D71 2.64004 0.00196 0.00000 0.13493 0.13477 2.77481 D72 2.69855 -0.00131 0.00000 -0.06850 -0.06864 2.62991 D73 -3.09983 -0.00163 0.00000 -0.07927 -0.07939 3.10397 D74 2.40524 -0.00183 0.00000 -0.10300 -0.10321 2.30202 D75 -1.80817 -0.00124 0.00000 -0.06851 -0.06840 -1.87657 D76 -2.99733 -0.00097 0.00000 -0.07880 -0.07948 -3.07681 D77 -2.51252 -0.00129 0.00000 -0.08957 -0.09022 -2.60274 D78 2.99255 -0.00149 0.00000 -0.11330 -0.11405 2.87849 D79 -1.22086 -0.00090 0.00000 -0.07881 -0.07923 -1.30010 D80 2.26450 -0.00128 0.00000 -0.08324 -0.08339 2.18110 D81 2.74931 -0.00159 0.00000 -0.09401 -0.09414 2.65517 D82 1.97119 -0.00180 0.00000 -0.11774 -0.11797 1.85322 D83 -2.24222 -0.00121 0.00000 -0.08325 -0.08315 -2.32537 D84 -1.87344 -0.00151 0.00000 -0.06527 -0.06506 -1.93850 D85 -0.92632 0.00103 0.00000 0.01426 0.01413 -0.91219 D86 0.29409 0.00045 0.00000 0.03008 0.03051 0.32459 D87 -0.09401 0.00053 0.00000 0.03914 0.04036 -0.05365 D88 -1.75948 0.00034 0.00000 0.03428 0.03446 -1.72502 D89 0.96631 0.00068 0.00000 0.08289 0.08038 1.04669 D90 -1.53703 0.00108 0.00000 0.05045 0.05131 -1.48572 D91 -1.92513 0.00115 0.00000 0.05951 0.06117 -1.86397 D92 2.69258 0.00097 0.00000 0.05465 0.05527 2.74785 D93 -0.86481 0.00130 0.00000 0.10325 0.10119 -0.76362 D94 2.16505 0.00102 0.00000 0.04726 0.04743 2.21248 D95 1.77695 0.00109 0.00000 0.05632 0.05729 1.83424 D96 0.11148 0.00091 0.00000 0.05146 0.05139 0.16287 D97 2.83727 0.00124 0.00000 0.10006 0.09731 2.93458 D98 -0.30871 -0.00042 0.00000 -0.04532 -0.04601 -0.35472 D99 -2.18899 -0.00130 0.00000 -0.06119 -0.06139 -2.25038 D100 1.55491 -0.00008 0.00000 -0.07778 -0.07854 1.47637 D101 0.07657 -0.00061 0.00000 -0.05627 -0.05808 0.01848 D102 -1.80371 -0.00149 0.00000 -0.07214 -0.07346 -1.87718 D103 1.94019 -0.00028 0.00000 -0.08873 -0.09061 1.84958 D104 -0.98352 -0.00083 0.00000 -0.09187 -0.08911 -1.07263 D105 -2.86380 -0.00171 0.00000 -0.10774 -0.10449 -2.96829 D106 0.88010 -0.00049 0.00000 -0.12433 -0.12163 0.75847 D107 1.74231 -0.00049 0.00000 -0.04281 -0.04281 1.69950 D108 -0.13797 -0.00137 0.00000 -0.05868 -0.05819 -0.19616 D109 -2.67725 -0.00015 0.00000 -0.07528 -0.07533 -2.75259 Item Value Threshold Converged? Maximum Force 0.002042 0.000450 NO RMS Force 0.000888 0.000300 NO Maximum Displacement 0.186331 0.001800 NO RMS Displacement 0.032432 0.001200 NO Predicted change in Energy=-7.350869D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080906 1.552756 -0.264271 2 1 0 -0.093471 1.425480 -1.317790 3 1 0 -0.229840 2.508613 0.116479 4 6 0 1.135525 0.861213 0.302713 5 1 0 1.452035 1.097119 1.302271 6 6 0 1.508330 -0.352915 -0.261916 7 1 0 2.352370 -0.900037 0.119050 8 1 0 1.347355 -0.481964 -1.317930 9 6 0 -1.529878 0.400969 0.270077 10 1 0 -1.544647 0.704594 1.297528 11 1 0 -2.293339 0.864654 -0.334271 12 6 0 -1.128737 -0.857324 -0.152221 13 1 0 -1.506335 -1.159909 -1.115445 14 6 0 -0.018193 -1.570114 0.296938 15 1 0 0.214775 -2.454966 -0.273729 16 1 0 0.251710 -1.636699 1.332611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075411 0.000000 3 H 1.074801 1.802471 0.000000 4 C 1.382722 2.110653 2.147750 0.000000 5 H 2.131115 3.059596 2.495420 1.074684 0.000000 6 C 2.380992 2.615974 3.369386 1.389927 2.133647 7 H 3.364918 3.668061 4.276296 2.148592 2.489828 8 H 2.618048 2.390465 3.672687 2.115533 3.061032 9 C 2.051040 2.373649 2.481100 2.705043 3.231385 10 H 2.408530 3.076601 2.525486 2.863129 3.022284 11 H 2.472938 2.474117 2.676529 3.487530 4.093915 12 C 2.698940 2.764330 3.494246 2.878752 3.549053 13 H 3.256130 2.953196 4.074940 3.616010 4.437508 14 C 3.174443 3.403909 4.088199 2.691180 3.207241 15 H 4.009968 4.030253 4.998707 3.489572 4.078222 16 H 3.570970 4.064568 4.346778 2.842777 2.985877 6 7 8 9 10 6 C 0.000000 7 H 1.075585 0.000000 8 H 1.075979 1.802707 0.000000 9 C 3.175226 4.097227 3.402911 0.000000 10 H 3.587598 4.376116 4.075809 1.071476 0.000000 11 H 3.992542 4.990215 4.004449 1.078478 1.802478 12 C 2.687114 3.491922 2.762391 1.386561 2.171254 13 H 3.235422 4.059694 2.940095 2.087239 3.049635 14 C 2.030804 2.469862 2.378359 2.484165 2.916425 15 H 2.468206 2.672338 2.503164 3.390561 3.942999 16 H 2.402022 2.535384 3.091798 2.907769 2.951234 11 12 13 14 15 11 H 0.000000 12 C 2.086780 0.000000 13 H 2.308346 1.077932 0.000000 14 C 3.391579 1.393958 2.092286 0.000000 15 H 4.161031 2.090992 2.312548 1.078378 0.000000 16 H 3.938596 2.172046 3.051398 1.072333 1.803123 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 0.991276 1.199365 -0.255316 2 1 0 0.798572 1.208437 -1.313282 3 1 0 1.304017 2.149140 0.138788 4 6 0 1.412158 0.011205 0.313066 5 1 0 1.784879 0.004797 1.321026 6 6 0 0.999122 -1.181576 -0.268803 7 1 0 1.341346 -2.126918 0.113419 8 1 0 0.816166 -1.181910 -1.329113 9 6 0 -0.999836 1.233318 0.235691 10 1 0 -0.853058 1.478809 1.268286 11 1 0 -1.322307 2.065123 -0.370301 12 6 0 -1.419619 -0.012767 -0.204314 13 1 0 -1.881928 -0.023629 -1.178014 14 6 0 -0.963968 -1.250564 0.246641 15 1 0 -1.292562 -2.095669 -0.337075 16 1 0 -0.809924 -1.472066 1.284478 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5453889 3.9963756 2.4324751 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 230.9038586833 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) = -231.614366628 A.U. after 14 cycles Convg = 0.4119D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002979139 -0.000241940 -0.002809756 2 1 0.001790816 0.003018846 0.000561117 3 1 0.000127788 -0.000900408 0.002421241 4 6 0.000109309 0.000829785 -0.003260501 5 1 0.000948919 0.001016133 -0.000530567 6 6 -0.004793397 -0.007060380 -0.000658253 7 1 -0.001016479 0.000345281 0.001857095 8 1 0.003357762 0.000923718 0.000750317 9 6 -0.001386649 -0.002498415 -0.001955580 10 1 0.004045502 -0.002195114 0.001828986 11 1 -0.001812374 0.001314829 0.004896164 12 6 -0.001930083 -0.001131231 -0.005216158 13 1 0.002360879 0.001701138 -0.001492467 14 6 0.001376607 0.003141034 -0.002451125 15 1 0.001340737 -0.001629589 0.004628095 16 1 -0.001540197 0.003366312 0.001431390 ------------------------------------------------------------------- Cartesian Forces: Max 0.007060380 RMS 0.002533352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001394794 RMS 0.000560229 Search for a saddle point. Step number 15 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00772 0.00608 0.01929 0.02399 0.03289 Eigenvalues --- 0.03360 0.03469 0.03696 0.03733 0.04172 Eigenvalues --- 0.04261 0.04452 0.04524 0.04857 0.05123 Eigenvalues --- 0.05530 0.05563 0.05767 0.05938 0.06302 Eigenvalues --- 0.06673 0.06790 0.07147 0.08909 0.09437 Eigenvalues --- 0.09667 0.09862 0.11048 0.25117 0.25511 Eigenvalues --- 0.26259 0.26697 0.27191 0.27882 0.28230 Eigenvalues --- 0.28492 0.31281 0.32803 0.32949 0.33605 Eigenvalues --- 0.36525 0.36525 Eigenvectors required to have negative eigenvalues: R21 R22 D106 R24 D100 1 -0.32600 -0.25905 0.24587 -0.22570 0.21333 D103 D109 R4 R26 D36 1 0.20193 0.17736 0.15836 -0.15786 0.15598 RFO step: Lambda0=2.811739954D-04 Lambda=-5.31787882D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02917013 RMS(Int)= 0.00152486 Iteration 2 RMS(Cart)= 0.00101969 RMS(Int)= 0.00062132 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00062132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03223 -0.00034 0.00000 -0.00221 -0.00162 2.03061 R2 2.03108 -0.00012 0.00000 0.00058 0.00076 2.03184 R3 2.61297 0.00017 0.00000 0.00622 0.00676 2.61973 R4 3.87590 0.00013 0.00000 -0.02007 -0.01957 3.85634 R5 4.55146 0.00023 0.00000 -0.00950 -0.00890 4.54256 R6 4.67318 0.00019 0.00000 -0.01871 -0.01817 4.65501 R7 5.10026 0.00001 0.00000 -0.01281 -0.01379 5.08646 R8 4.48555 0.00058 0.00000 0.01674 0.01774 4.50329 R9 5.22383 0.00051 0.00000 0.02070 0.01998 5.24381 R10 4.68860 0.00001 0.00000 -0.02016 -0.02015 4.66845 R11 2.03086 0.00001 0.00000 0.00112 0.00112 2.03197 R12 2.62658 0.00088 0.00000 -0.00645 -0.00595 2.62063 R13 5.11179 0.00001 0.00000 -0.01757 -0.01772 5.09407 R14 5.41053 -0.00102 0.00000 -0.06627 -0.06630 5.34423 R15 5.44005 -0.00009 0.00000 0.00052 -0.00184 5.43821 R16 5.08559 -0.00033 0.00000 -0.00341 -0.00352 5.08207 R17 5.37207 -0.00065 0.00000 -0.09277 -0.09314 5.27893 R18 2.03256 -0.00003 0.00000 -0.00077 -0.00031 2.03225 R19 2.03331 -0.00025 0.00000 -0.00297 -0.00270 2.03061 R20 5.07791 -0.00036 0.00000 0.00063 -0.00073 5.07717 R21 3.83766 -0.00111 0.00000 0.03193 0.03239 3.87005 R22 4.66423 -0.00081 0.00000 0.02960 0.03057 4.69481 R23 4.53916 -0.00029 0.00000 0.00841 0.00860 4.54776 R24 4.66736 -0.00084 0.00000 0.01391 0.01362 4.68099 R25 5.22016 0.00041 0.00000 0.00237 0.00163 5.22179 R26 4.49445 -0.00009 0.00000 0.04311 0.04429 4.53874 R27 2.02480 -0.00022 0.00000 0.00174 0.00222 2.02702 R28 2.03803 -0.00043 0.00000 -0.00335 -0.00324 2.03478 R29 2.62022 -0.00003 0.00000 0.00191 0.00239 2.62261 R30 2.03700 0.00003 0.00000 -0.00230 -0.00230 2.03469 R31 2.63420 0.00039 0.00000 -0.01189 -0.01082 2.62338 R32 2.03784 0.00007 0.00000 -0.00304 -0.00306 2.03478 R33 2.02642 -0.00025 0.00000 0.00085 0.00183 2.02824 A1 1.98823 0.00017 0.00000 0.00467 0.00461 1.99284 A2 2.05577 -0.00004 0.00000 0.01109 0.01063 2.06640 A3 2.07617 0.00042 0.00000 0.02675 0.02667 2.10284 A4 1.35273 0.00066 0.00000 0.03111 0.03147 1.38420 A5 2.11769 -0.00022 0.00000 -0.02270 -0.02218 2.09551 A6 1.45890 0.00036 0.00000 0.00982 0.00967 1.46857 A7 1.55070 -0.00013 0.00000 -0.01235 -0.01255 1.53815 A8 2.27820 -0.00003 0.00000 0.00001 -0.00002 2.27818 A9 2.22021 -0.00017 0.00000 0.00368 0.00238 2.22258 A10 0.75596 -0.00005 0.00000 0.00369 0.00377 0.75974 A11 0.87125 -0.00035 0.00000 -0.00759 -0.00749 0.86376 A12 0.82630 0.00006 0.00000 0.01155 0.01166 0.83796 A13 2.09005 -0.00019 0.00000 -0.01352 -0.01363 2.07642 A14 2.06562 0.00029 0.00000 0.02431 0.02443 2.09005 A15 1.69510 0.00013 0.00000 -0.00450 -0.00481 1.69029 A16 1.92932 -0.00034 0.00000 -0.02963 -0.03133 1.89798 A17 2.08356 -0.00017 0.00000 -0.01091 -0.01105 2.07251 A18 1.91640 -0.00002 0.00000 0.00620 0.00597 1.92237 A19 1.53532 -0.00010 0.00000 -0.00157 -0.00075 1.53458 A20 2.10560 0.00014 0.00000 0.02381 0.02365 2.12925 A21 1.90347 0.00002 0.00000 0.00221 0.00208 1.90555 A22 1.51826 -0.00001 0.00000 -0.00597 -0.00495 1.51330 A23 1.68179 -0.00011 0.00000 0.00378 0.00372 1.68551 A24 1.92244 -0.00060 0.00000 -0.01963 -0.02085 1.90160 A25 0.95677 0.00002 0.00000 -0.01359 -0.01391 0.94286 A26 1.10238 -0.00045 0.00000 -0.03386 -0.03478 1.06760 A27 0.77556 -0.00021 0.00000 -0.00361 -0.00350 0.77206 A28 1.10405 -0.00043 0.00000 -0.03757 -0.03849 1.06556 A29 1.08719 -0.00102 0.00000 -0.07030 -0.07140 1.01579 A30 0.77869 -0.00017 0.00000 -0.00291 -0.00267 0.77602 A31 2.10706 -0.00021 0.00000 -0.01563 -0.01551 2.09155 A32 2.05255 -0.00029 0.00000 0.01479 0.01481 2.06736 A33 2.22095 0.00015 0.00000 -0.01212 -0.01400 2.20694 A34 1.98670 0.00013 0.00000 0.00959 0.00943 1.99612 A35 2.29184 0.00022 0.00000 -0.01026 -0.01032 2.28152 A36 1.55054 -0.00012 0.00000 -0.02330 -0.02349 1.52705 A37 1.47419 0.00044 0.00000 0.00897 0.00869 1.48288 A38 1.38447 0.00077 0.00000 0.03024 0.03074 1.41521 A39 2.10498 0.00066 0.00000 0.01567 0.01534 2.12032 A40 0.83119 0.00033 0.00000 0.00587 0.00598 0.83717 A41 0.87521 -0.00019 0.00000 -0.01188 -0.01143 0.86378 A42 0.75806 0.00012 0.00000 -0.00207 -0.00199 0.75607 A43 0.75955 -0.00009 0.00000 0.00164 0.00165 0.76120 A44 0.84779 -0.00008 0.00000 0.00502 0.00502 0.85281 A45 2.12645 0.00014 0.00000 0.00700 0.00635 2.13280 A46 1.43836 0.00053 0.00000 0.01559 0.01569 1.45405 A47 0.84987 -0.00005 0.00000 -0.00090 -0.00067 0.84919 A48 1.39577 0.00047 0.00000 0.01447 0.01457 1.41034 A49 1.54180 0.00002 0.00000 -0.01080 -0.01073 1.53106 A50 2.21486 -0.00007 0.00000 0.00375 0.00291 2.21777 A51 2.25382 0.00032 0.00000 0.01022 0.00956 2.26338 A52 1.98860 0.00044 0.00000 0.00586 0.00607 1.99468 A53 2.15699 -0.00115 0.00000 -0.04250 -0.04227 2.11473 A54 2.00899 0.00057 0.00000 0.03283 0.03279 2.04178 A55 0.91579 0.00032 0.00000 0.00829 0.00870 0.92449 A56 0.99965 0.00025 0.00000 0.01994 0.02039 1.02004 A57 1.95042 -0.00019 0.00000 -0.01056 -0.01051 1.93991 A58 1.68396 -0.00006 0.00000 0.00372 0.00365 1.68761 A59 0.76567 -0.00006 0.00000 0.00199 0.00230 0.76797 A60 1.00064 0.00029 0.00000 0.01786 0.01815 1.01879 A61 0.89459 0.00033 0.00000 0.03274 0.03310 0.92769 A62 1.55702 -0.00010 0.00000 -0.01090 -0.01073 1.54629 A63 1.83358 0.00001 0.00000 0.02919 0.02892 1.86250 A64 0.76778 0.00003 0.00000 0.00169 0.00206 0.76984 A65 2.19483 -0.00026 0.00000 -0.02232 -0.02234 2.17249 A66 1.69713 0.00026 0.00000 -0.00566 -0.00522 1.69191 A67 1.93905 -0.00020 0.00000 -0.01333 -0.01349 1.92556 A68 1.83852 0.00030 0.00000 0.01760 0.01783 1.85635 A69 1.54584 -0.00013 0.00000 -0.01443 -0.01447 1.53137 A70 2.01037 0.00014 0.00000 0.02950 0.02952 2.03989 A71 2.20979 -0.00034 0.00000 -0.05280 -0.05393 2.15586 A72 2.00807 0.00020 0.00000 0.03204 0.03253 2.04059 A73 0.85474 0.00022 0.00000 -0.00612 -0.00588 0.84885 A74 0.85260 0.00010 0.00000 -0.00029 -0.00028 0.85232 A75 2.27816 0.00038 0.00000 0.00886 0.00769 2.28585 A76 0.76107 0.00007 0.00000 -0.00291 -0.00289 0.75817 A77 2.21770 0.00024 0.00000 -0.01039 -0.01149 2.20621 A78 1.54794 -0.00013 0.00000 -0.01514 -0.01469 1.53325 A79 1.41500 0.00071 0.00000 0.00600 0.00587 1.42087 A80 1.46265 0.00041 0.00000 0.02479 0.02519 1.48784 A81 2.14084 0.00054 0.00000 -0.01124 -0.01273 2.12810 A82 2.00554 0.00052 0.00000 0.03939 0.03960 2.04513 A83 2.14537 -0.00115 0.00000 -0.03493 -0.03502 2.11035 A84 1.98862 0.00020 0.00000 0.00698 0.00702 1.99564 D1 2.94686 -0.00053 0.00000 -0.04667 -0.04656 2.90030 D2 -0.51070 -0.00081 0.00000 -0.04900 -0.04941 -0.56011 D3 -1.29821 -0.00050 0.00000 -0.05292 -0.05304 -1.35125 D4 -1.61539 -0.00085 0.00000 -0.07918 -0.07789 -1.69327 D5 0.34599 -0.00039 0.00000 -0.03423 -0.03428 0.31171 D6 -3.11157 -0.00067 0.00000 -0.03656 -0.03714 3.13448 D7 2.38410 -0.00036 0.00000 -0.04048 -0.04077 2.34334 D8 2.06693 -0.00071 0.00000 -0.06674 -0.06561 2.00132 D9 -1.67234 0.00025 0.00000 0.00784 0.00801 -1.66432 D10 1.15329 -0.00003 0.00000 0.00551 0.00516 1.15845 D11 0.36578 0.00029 0.00000 0.00159 0.00153 0.36731 D12 0.04860 -0.00007 0.00000 -0.02467 -0.02332 0.02529 D13 -2.63527 0.00059 0.00000 0.05105 0.05097 -2.58429 D14 -3.11101 0.00075 0.00000 0.05982 0.05982 -3.05119 D15 1.89384 0.00063 0.00000 0.05857 0.05864 1.95247 D16 -2.29009 0.00075 0.00000 0.09310 0.09364 -2.19645 D17 -2.21147 0.00084 0.00000 0.06185 0.06164 -2.14982 D18 -2.68722 0.00100 0.00000 0.07062 0.07049 -2.61672 D19 2.31763 0.00088 0.00000 0.06937 0.06931 2.38694 D20 -1.86629 0.00100 0.00000 0.10390 0.10432 -1.76198 D21 3.04510 0.00074 0.00000 0.05720 0.05729 3.10239 D22 2.56936 0.00089 0.00000 0.06597 0.06614 2.63550 D23 1.29102 0.00077 0.00000 0.06472 0.06495 1.35597 D24 -2.89290 0.00090 0.00000 0.09925 0.09996 -2.79294 D25 -2.00830 -0.00002 0.00000 -0.00174 -0.00143 -2.00973 D26 3.09069 0.00027 0.00000 0.05145 0.05178 -3.14072 D27 0.52056 0.00094 0.00000 0.03147 0.03170 0.55226 D28 -1.18562 -0.00001 0.00000 -0.01580 -0.01501 -1.20063 D29 -0.36567 -0.00002 0.00000 0.04862 0.04843 -0.31724 D30 -2.93580 0.00065 0.00000 0.02863 0.02835 -2.90745 D31 1.64120 -0.00029 0.00000 -0.01864 -0.01836 1.62285 D32 -2.40762 0.00016 0.00000 0.04296 0.04319 -2.36444 D33 1.30543 0.00082 0.00000 0.02297 0.02311 1.32854 D34 -0.40075 -0.00012 0.00000 -0.02430 -0.02360 -0.42435 D35 -2.10040 0.00056 0.00000 0.06802 0.06715 -2.03325 D36 1.61265 0.00122 0.00000 0.04803 0.04707 1.65972 D37 -0.09353 0.00028 0.00000 0.00077 0.00037 -0.09317 D38 2.51962 -0.00041 0.00000 -0.03578 -0.03565 2.48398 D39 1.48638 -0.00035 0.00000 -0.03607 -0.03582 1.45056 D40 2.18652 -0.00114 0.00000 -0.09070 -0.09046 2.09606 D41 -1.59261 -0.00067 0.00000 -0.04379 -0.04393 -1.63654 D42 -2.62585 -0.00060 0.00000 -0.04408 -0.04410 -2.66996 D43 -1.92571 -0.00139 0.00000 -0.09872 -0.09874 -2.02445 D44 -2.02107 -0.00037 0.00000 -0.04038 -0.04043 -2.06150 D45 -3.05432 -0.00031 0.00000 -0.04067 -0.04060 -3.09492 D46 -2.35417 -0.00110 0.00000 -0.09530 -0.09524 -2.44941 D47 -2.44001 -0.00064 0.00000 -0.06379 -0.06365 -2.50366 D48 2.80993 -0.00058 0.00000 -0.06408 -0.06382 2.74611 D49 -2.77311 -0.00137 0.00000 -0.11871 -0.11846 -2.89157 D50 -1.01043 0.00092 0.00000 0.04753 0.04689 -0.96355 D51 2.47342 -0.00030 0.00000 -0.02752 -0.02762 2.44581 D52 -2.46350 0.00028 0.00000 0.02385 0.02399 -2.43951 D53 -3.12331 -0.00009 0.00000 0.00293 0.00294 -3.12037 D54 1.62750 0.00053 0.00000 0.02700 0.02697 1.65447 D55 2.97376 0.00111 0.00000 0.07837 0.07858 3.05234 D56 2.31396 0.00074 0.00000 0.05745 0.05753 2.37149 D57 -2.99673 -0.00090 0.00000 -0.09283 -0.09311 -3.08984 D58 -1.65047 -0.00033 0.00000 -0.04146 -0.04150 -1.69197 D59 -2.31027 -0.00069 0.00000 -0.06238 -0.06255 -2.37283 D60 2.61780 0.00042 0.00000 0.04486 0.04482 2.66262 D61 1.58721 0.00049 0.00000 0.04580 0.04588 1.63309 D62 1.94771 0.00119 0.00000 0.12449 0.12472 2.07242 D63 -1.48532 0.00028 0.00000 0.02818 0.02785 -1.45747 D64 -2.51591 0.00035 0.00000 0.02912 0.02891 -2.48700 D65 -2.15541 0.00105 0.00000 0.10780 0.10774 -2.04767 D66 3.03085 0.00031 0.00000 0.02480 0.02470 3.05555 D67 2.00026 0.00038 0.00000 0.02574 0.02576 2.02602 D68 2.36076 0.00108 0.00000 0.10443 0.10460 2.46536 D69 -2.83829 0.00061 0.00000 0.04887 0.04848 -2.78981 D70 2.41431 0.00067 0.00000 0.04981 0.04954 2.46385 D71 2.77481 0.00137 0.00000 0.12850 0.12838 2.90319 D72 2.62991 -0.00057 0.00000 -0.04673 -0.04689 2.58302 D73 3.10397 -0.00078 0.00000 -0.05512 -0.05524 3.04873 D74 2.30202 -0.00083 0.00000 -0.07448 -0.07457 2.22745 D75 -1.87657 -0.00060 0.00000 -0.04895 -0.04890 -1.92547 D76 -3.07681 -0.00063 0.00000 -0.07500 -0.07553 3.13085 D77 -2.60274 -0.00085 0.00000 -0.08340 -0.08388 -2.68663 D78 2.87849 -0.00089 0.00000 -0.10276 -0.10321 2.77528 D79 -1.30010 -0.00066 0.00000 -0.07722 -0.07754 -1.37764 D80 2.18110 -0.00076 0.00000 -0.07625 -0.07636 2.10474 D81 2.65517 -0.00098 0.00000 -0.08464 -0.08472 2.57045 D82 1.85322 -0.00102 0.00000 -0.10400 -0.10405 1.74917 D83 -2.32537 -0.00080 0.00000 -0.07847 -0.07837 -2.40375 D84 -1.93850 -0.00092 0.00000 -0.06102 -0.06096 -1.99946 D85 -0.91219 0.00042 0.00000 0.00909 0.00891 -0.90328 D86 0.32459 0.00024 0.00000 0.02875 0.02894 0.35353 D87 -0.05365 0.00030 0.00000 0.03804 0.03886 -0.01479 D88 -1.72502 0.00026 0.00000 0.03630 0.03651 -1.68851 D89 1.04669 0.00032 0.00000 0.07338 0.07171 1.11841 D90 -1.48572 0.00066 0.00000 0.04321 0.04369 -1.44203 D91 -1.86397 0.00072 0.00000 0.05251 0.05361 -1.81036 D92 2.74785 0.00068 0.00000 0.05077 0.05127 2.79911 D93 -0.76362 0.00075 0.00000 0.08785 0.08647 -0.67716 D94 2.21248 0.00075 0.00000 0.04683 0.04689 2.25937 D95 1.83424 0.00082 0.00000 0.05612 0.05681 1.89105 D96 0.16287 0.00077 0.00000 0.05439 0.05447 0.21733 D97 2.93458 0.00084 0.00000 0.09146 0.08967 3.02425 D98 -0.35472 -0.00028 0.00000 -0.04712 -0.04757 -0.40229 D99 -2.25038 -0.00076 0.00000 -0.05487 -0.05498 -2.30536 D100 1.47637 -0.00008 0.00000 -0.08034 -0.08064 1.39573 D101 0.01848 -0.00041 0.00000 -0.05765 -0.05898 -0.04050 D102 -1.87718 -0.00089 0.00000 -0.06541 -0.06639 -1.94357 D103 1.84958 -0.00022 0.00000 -0.09087 -0.09205 1.75753 D104 -1.07263 -0.00051 0.00000 -0.08187 -0.07978 -1.15241 D105 -2.96829 -0.00099 0.00000 -0.08962 -0.08720 -3.05549 D106 0.75847 -0.00032 0.00000 -0.11509 -0.11285 0.64561 D107 1.69950 -0.00046 0.00000 -0.04527 -0.04512 1.65438 D108 -0.19616 -0.00094 0.00000 -0.05302 -0.05254 -0.24870 D109 -2.75259 -0.00027 0.00000 -0.07848 -0.07820 -2.83078 Item Value Threshold Converged? Maximum Force 0.001395 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.177618 0.001800 NO RMS Displacement 0.029287 0.001200 NO Predicted change in Energy=-3.724328D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065844 1.553350 -0.269270 2 1 0 -0.115029 1.470417 -1.325239 3 1 0 -0.236398 2.493093 0.156874 4 6 0 1.134287 0.856335 0.273338 5 1 0 1.463852 1.099621 1.267528 6 6 0 1.513237 -0.359232 -0.276160 7 1 0 2.341366 -0.901497 0.144171 8 1 0 1.374327 -0.509719 -1.331013 9 6 0 -1.519831 0.384948 0.264462 10 1 0 -1.485797 0.618456 1.310834 11 1 0 -2.305257 0.885666 -0.275725 12 6 0 -1.125608 -0.859424 -0.206909 13 1 0 -1.478109 -1.143962 -1.183686 14 6 0 -0.040841 -1.562513 0.299190 15 1 0 0.223941 -2.481360 -0.195800 16 1 0 0.188581 -1.542707 1.347497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074553 0.000000 3 H 1.075205 1.804787 0.000000 4 C 1.386299 2.119749 2.138064 0.000000 5 H 2.126510 3.058234 2.462959 1.075275 0.000000 6 C 2.398535 2.664476 3.374093 1.386779 2.124538 7 H 3.372716 3.717394 4.262426 2.136282 2.456916 8 H 2.663772 2.477731 3.718215 2.120770 3.057844 9 C 2.040685 2.383036 2.470435 2.695668 3.227888 10 H 2.403819 3.090910 2.531183 2.828043 2.988949 11 H 2.463323 2.498102 2.655399 3.483217 4.078430 12 C 2.691640 2.774904 3.487464 2.877776 3.566107 13 H 3.239667 2.951780 4.070272 3.598433 4.438158 14 C 3.169090 3.441357 4.062811 2.689316 3.207605 15 H 4.038475 4.123964 5.008141 3.491280 4.062282 16 H 3.494935 4.039136 4.229169 2.793490 2.935065 6 7 8 9 10 6 C 0.000000 7 H 1.075420 0.000000 8 H 1.074550 1.806883 0.000000 9 C 3.169476 4.071640 3.423758 0.000000 10 H 3.531094 4.280016 4.053695 1.072651 0.000000 11 H 4.016301 4.996136 4.074318 1.076762 1.805571 12 C 2.686725 3.484959 2.763254 1.387827 2.148816 13 H 3.222973 4.050974 2.925809 2.106285 3.054309 14 C 2.047943 2.477071 2.401798 2.445653 2.804986 15 H 2.484385 2.663651 2.549405 3.386488 3.847338 16 H 2.406572 2.548260 3.106038 2.794189 2.734138 11 12 13 14 15 11 H 0.000000 12 C 2.107522 0.000000 13 H 2.372332 1.076714 0.000000 14 C 3.384035 1.388232 2.107094 0.000000 15 H 4.211900 2.109996 2.379397 1.076757 0.000000 16 H 3.840713 2.147125 3.056753 1.073301 1.806678 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 0.989664 1.203518 -0.248738 2 1 0 0.818726 1.253004 -1.308452 3 1 0 1.303965 2.133188 0.190572 4 6 0 1.411811 0.000425 0.295490 5 1 0 1.799304 -0.010030 1.298464 6 6 0 0.995635 -1.194904 -0.271203 7 1 0 1.321621 -2.129011 0.150347 8 1 0 0.817561 -1.224629 -1.330478 9 6 0 -0.991221 1.220725 0.241357 10 1 0 -0.846795 1.379915 1.292252 11 1 0 -1.305433 2.096740 -0.300199 12 6 0 -1.414253 -0.007312 -0.247554 13 1 0 -1.845258 -0.016123 -1.234200 14 6 0 -0.981912 -1.224838 0.260286 15 1 0 -1.312041 -2.114831 -0.247978 16 1 0 -0.809993 -1.353905 1.311838 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5684077 3.9926986 2.4454860 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 231.1374306794 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) = -231.618093810 A.U. after 12 cycles Convg = 0.3227D-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 -0.004315235 -0.001892660 -0.000718293 2 1 0.001145706 0.001924841 0.000118435 3 1 0.000321305 -0.000126641 0.000569160 4 6 0.002128490 0.000299499 -0.001809837 5 1 0.000036192 0.000286868 -0.000053818 6 6 -0.002237244 -0.001992555 0.000748263 7 1 -0.000306475 -0.000022953 0.000294241 8 1 0.001719011 -0.000023391 0.000391413 9 6 0.001723685 0.001223521 -0.002038254 10 1 0.001549491 -0.001172835 0.000809238 11 1 -0.001400023 0.000560501 0.003039659 12 6 -0.001527130 -0.002561654 -0.001263834 13 1 0.001613176 0.000988078 -0.000897005 14 6 -0.000664441 0.001829476 -0.001749565 15 1 0.001082066 -0.000534061 0.002340442 16 1 -0.000868575 0.001213966 0.000219755 ------------------------------------------------------------------- Cartesian Forces: Max 0.004315235 RMS 0.001475520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000806556 RMS 0.000292378 Search for a saddle point. Step number 16 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00756 0.00626 0.01934 0.02405 0.03259 Eigenvalues --- 0.03334 0.03468 0.03734 0.03749 0.04139 Eigenvalues --- 0.04326 0.04469 0.04533 0.04800 0.05155 Eigenvalues --- 0.05524 0.05547 0.05811 0.05954 0.06244 Eigenvalues --- 0.06661 0.06788 0.07136 0.08917 0.09446 Eigenvalues --- 0.09769 0.09884 0.11074 0.25271 0.25589 Eigenvalues --- 0.26174 0.26509 0.27246 0.27725 0.28394 Eigenvalues --- 0.28531 0.31460 0.32744 0.32879 0.33287 Eigenvalues --- 0.36525 0.36525 Eigenvectors required to have negative eigenvalues: R21 R22 D106 R24 D100 1 -0.32529 -0.26180 0.23757 -0.22378 0.21162 D103 D109 R4 R26 D36 1 0.20123 0.17179 0.16123 -0.16030 0.15478 RFO step: Lambda0=2.599716047D-07 Lambda=-1.69778332D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01913063 RMS(Int)= 0.00060006 Iteration 2 RMS(Cart)= 0.00041656 RMS(Int)= 0.00021821 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00021821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03061 -0.00016 0.00000 -0.00077 -0.00058 2.03003 R2 2.03184 0.00014 0.00000 0.00072 0.00085 2.03269 R3 2.61973 0.00069 0.00000 0.00154 0.00165 2.62137 R4 3.85634 -0.00054 0.00000 -0.00637 -0.00619 3.85014 R5 4.54256 -0.00015 0.00000 -0.00428 -0.00397 4.53858 R6 4.65501 -0.00009 0.00000 0.00034 0.00042 4.65543 R7 5.08646 0.00001 0.00000 -0.00009 -0.00039 5.08607 R8 4.50329 0.00009 0.00000 0.01863 0.01898 4.52226 R9 5.24381 0.00052 0.00000 0.02700 0.02681 5.27062 R10 4.66845 -0.00028 0.00000 -0.00587 -0.00595 4.66250 R11 2.03197 0.00003 0.00000 0.00103 0.00103 2.03301 R12 2.62063 -0.00002 0.00000 0.00197 0.00204 2.62267 R13 5.09407 0.00002 0.00000 -0.01233 -0.01249 5.08158 R14 5.34423 -0.00027 0.00000 -0.05097 -0.05104 5.29319 R15 5.43821 0.00005 0.00000 0.00433 0.00341 5.44162 R16 5.08207 -0.00020 0.00000 -0.01516 -0.01537 5.06670 R17 5.27893 -0.00032 0.00000 -0.04237 -0.04233 5.23660 R18 2.03225 -0.00010 0.00000 0.00030 0.00036 2.03261 R19 2.03061 -0.00002 0.00000 -0.00077 -0.00054 2.03007 R20 5.07717 -0.00020 0.00000 -0.00787 -0.00816 5.06902 R21 3.87005 -0.00030 0.00000 -0.01859 -0.01844 3.85161 R22 4.69481 -0.00038 0.00000 -0.01430 -0.01425 4.68055 R23 4.54776 -0.00010 0.00000 -0.00860 -0.00829 4.53947 R24 4.68099 -0.00020 0.00000 -0.01558 -0.01556 4.66542 R25 5.22179 0.00021 0.00000 0.01640 0.01622 5.23802 R26 4.53874 -0.00003 0.00000 0.00695 0.00725 4.54599 R27 2.02702 -0.00009 0.00000 0.00197 0.00227 2.02928 R28 2.03478 0.00009 0.00000 -0.00136 -0.00128 2.03351 R29 2.62261 0.00067 0.00000 -0.00006 0.00026 2.62287 R30 2.03469 0.00002 0.00000 -0.00141 -0.00141 2.03328 R31 2.62338 -0.00034 0.00000 0.00000 0.00025 2.62363 R32 2.03478 0.00001 0.00000 -0.00141 -0.00132 2.03345 R33 2.02824 -0.00028 0.00000 0.00119 0.00144 2.02969 A1 1.99284 -0.00003 0.00000 0.00060 0.00059 1.99342 A2 2.06640 -0.00013 0.00000 0.01159 0.01149 2.07789 A3 2.10284 0.00042 0.00000 0.01784 0.01782 2.12066 A4 1.38420 0.00050 0.00000 0.02339 0.02347 1.40767 A5 2.09551 -0.00009 0.00000 -0.01645 -0.01633 2.07918 A6 1.46857 0.00028 0.00000 0.00733 0.00721 1.47577 A7 1.53815 -0.00007 0.00000 -0.00888 -0.00893 1.52922 A8 2.27818 0.00022 0.00000 -0.00091 -0.00097 2.27721 A9 2.22258 0.00006 0.00000 -0.00201 -0.00270 2.21988 A10 0.75974 0.00004 0.00000 0.00015 0.00023 0.75996 A11 0.86376 -0.00004 0.00000 -0.00688 -0.00683 0.85694 A12 0.83796 0.00025 0.00000 0.00678 0.00678 0.84473 A13 2.07642 -0.00014 0.00000 -0.01057 -0.01061 2.06581 A14 2.09005 0.00010 0.00000 0.01687 0.01684 2.10688 A15 1.69029 -0.00011 0.00000 -0.00101 -0.00102 1.68927 A16 1.89798 -0.00036 0.00000 -0.01984 -0.02032 1.87766 A17 2.07251 -0.00005 0.00000 -0.00946 -0.00950 2.06301 A18 1.92237 -0.00010 0.00000 0.00035 0.00024 1.92261 A19 1.53458 -0.00010 0.00000 -0.00387 -0.00352 1.53106 A20 2.12925 -0.00001 0.00000 0.01178 0.01167 2.14092 A21 1.90555 0.00000 0.00000 0.00161 0.00150 1.90706 A22 1.51330 0.00003 0.00000 -0.00130 -0.00100 1.51231 A23 1.68551 0.00004 0.00000 -0.00343 -0.00346 1.68205 A24 1.90160 -0.00023 0.00000 -0.02212 -0.02271 1.87889 A25 0.94286 0.00003 0.00000 -0.00777 -0.00784 0.93502 A26 1.06760 -0.00020 0.00000 -0.02363 -0.02392 1.04368 A27 0.77206 -0.00003 0.00000 -0.00294 -0.00290 0.76916 A28 1.06556 -0.00021 0.00000 -0.02338 -0.02369 1.04187 A29 1.01579 -0.00047 0.00000 -0.04654 -0.04688 0.96891 A30 0.77602 -0.00019 0.00000 -0.00340 -0.00336 0.77266 A31 2.09155 -0.00007 0.00000 -0.01349 -0.01331 2.07824 A32 2.06736 0.00010 0.00000 0.00740 0.00724 2.07460 A33 2.20694 0.00010 0.00000 0.00224 0.00164 2.20859 A34 1.99612 -0.00017 0.00000 -0.00087 -0.00092 1.99520 A35 2.28152 0.00001 0.00000 0.00103 0.00104 2.28256 A36 1.52705 -0.00008 0.00000 -0.00938 -0.00939 1.51767 A37 1.48288 0.00025 0.00000 0.00849 0.00846 1.49133 A38 1.41521 0.00020 0.00000 0.02261 0.02271 1.43792 A39 2.12032 0.00010 0.00000 0.01689 0.01684 2.13716 A40 0.83717 0.00006 0.00000 0.00830 0.00833 0.84550 A41 0.86378 -0.00021 0.00000 -0.00529 -0.00525 0.85853 A42 0.75607 -0.00002 0.00000 0.00098 0.00105 0.75712 A43 0.76120 0.00001 0.00000 -0.00073 -0.00070 0.76050 A44 0.85281 0.00007 0.00000 0.00359 0.00358 0.85638 A45 2.13280 0.00023 0.00000 0.00024 -0.00001 2.13279 A46 1.45405 0.00039 0.00000 0.01542 0.01535 1.46941 A47 0.84919 0.00016 0.00000 -0.00198 -0.00191 0.84728 A48 1.41034 0.00037 0.00000 0.00780 0.00783 1.41817 A49 1.53106 0.00003 0.00000 -0.00543 -0.00541 1.52565 A50 2.21777 0.00007 0.00000 0.00339 0.00309 2.22086 A51 2.26338 0.00039 0.00000 0.00965 0.00907 2.27245 A52 1.99468 0.00008 0.00000 -0.00110 -0.00095 1.99372 A53 2.11473 -0.00068 0.00000 -0.02921 -0.02913 2.08559 A54 2.04178 0.00035 0.00000 0.02610 0.02597 2.06775 A55 0.92449 0.00017 0.00000 0.00632 0.00638 0.93087 A56 1.02004 0.00020 0.00000 0.01307 0.01311 1.03315 A57 1.93991 -0.00018 0.00000 -0.00760 -0.00750 1.93241 A58 1.68761 0.00006 0.00000 -0.00677 -0.00676 1.68085 A59 0.76797 0.00003 0.00000 0.00071 0.00080 0.76877 A60 1.01879 0.00015 0.00000 0.01433 0.01436 1.03316 A61 0.92769 0.00023 0.00000 0.02408 0.02412 0.95180 A62 1.54629 -0.00012 0.00000 -0.00677 -0.00653 1.53976 A63 1.86250 0.00006 0.00000 0.00830 0.00807 1.87057 A64 0.76984 0.00000 0.00000 0.00052 0.00061 0.77045 A65 2.17249 -0.00021 0.00000 -0.01587 -0.01576 2.15673 A66 1.69191 -0.00004 0.00000 -0.00477 -0.00481 1.68710 A67 1.92556 -0.00014 0.00000 -0.00807 -0.00794 1.91762 A68 1.85635 0.00003 0.00000 0.01019 0.00999 1.86633 A69 1.53137 -0.00014 0.00000 -0.00811 -0.00791 1.52346 A70 2.03989 0.00004 0.00000 0.02047 0.02046 2.06035 A71 2.15586 -0.00018 0.00000 -0.03840 -0.03844 2.11742 A72 2.04059 0.00008 0.00000 0.01824 0.01818 2.05877 A73 0.84885 0.00000 0.00000 -0.00019 -0.00012 0.84873 A74 0.85232 0.00004 0.00000 0.00361 0.00361 0.85593 A75 2.28585 -0.00003 0.00000 0.00619 0.00564 2.29149 A76 0.75817 -0.00005 0.00000 0.00062 0.00062 0.75880 A77 2.20621 0.00014 0.00000 0.00571 0.00544 2.21165 A78 1.53325 -0.00019 0.00000 -0.00844 -0.00845 1.52480 A79 1.42087 0.00031 0.00000 0.01147 0.01155 1.43242 A80 1.48784 0.00003 0.00000 0.01318 0.01313 1.50097 A81 2.12810 0.00019 0.00000 0.00475 0.00457 2.13267 A82 2.04513 0.00030 0.00000 0.02481 0.02472 2.06986 A83 2.11035 -0.00043 0.00000 -0.02724 -0.02718 2.08317 A84 1.99564 -0.00002 0.00000 -0.00387 -0.00377 1.99187 D1 2.90030 -0.00031 0.00000 -0.02925 -0.02919 2.87111 D2 -0.56011 -0.00062 0.00000 -0.04210 -0.04230 -0.60242 D3 -1.35125 -0.00045 0.00000 -0.03230 -0.03234 -1.38359 D4 -1.69327 -0.00055 0.00000 -0.04699 -0.04645 -1.73972 D5 0.31171 0.00018 0.00000 -0.02118 -0.02115 0.29056 D6 3.13448 -0.00013 0.00000 -0.03403 -0.03426 3.10021 D7 2.34334 0.00005 0.00000 -0.02423 -0.02430 2.31904 D8 2.00132 -0.00005 0.00000 -0.03893 -0.03841 1.96290 D9 -1.66432 0.00033 0.00000 0.01252 0.01251 -1.65182 D10 1.15845 0.00002 0.00000 -0.00033 -0.00061 1.15784 D11 0.36731 0.00020 0.00000 0.00947 0.00936 0.37666 D12 0.02529 0.00010 0.00000 -0.00522 -0.00476 0.02053 D13 -2.58429 0.00031 0.00000 0.03884 0.03895 -2.54535 D14 -3.05119 0.00039 0.00000 0.04501 0.04510 -3.00609 D15 1.95247 0.00031 0.00000 0.04222 0.04224 1.99471 D16 -2.19645 0.00036 0.00000 0.05648 0.05647 -2.13997 D17 -2.14982 0.00042 0.00000 0.04570 0.04573 -2.10409 D18 -2.61672 0.00050 0.00000 0.05187 0.05189 -2.56483 D19 2.38694 0.00042 0.00000 0.04908 0.04902 2.43596 D20 -1.76198 0.00047 0.00000 0.06334 0.06326 -1.69872 D21 3.10239 0.00045 0.00000 0.04489 0.04498 -3.13581 D22 2.63550 0.00053 0.00000 0.05106 0.05113 2.68663 D23 1.35597 0.00046 0.00000 0.04827 0.04827 1.40424 D24 -2.79294 0.00050 0.00000 0.06253 0.06250 -2.73044 D25 -2.00973 0.00001 0.00000 0.00123 0.00139 -2.00834 D26 -3.14072 0.00024 0.00000 0.02753 0.02787 -3.11285 D27 0.55226 0.00057 0.00000 0.04143 0.04167 0.59393 D28 -1.20063 0.00014 0.00000 0.00148 0.00171 -1.19892 D29 -0.31724 -0.00009 0.00000 0.01449 0.01456 -0.30267 D30 -2.90745 0.00024 0.00000 0.02839 0.02836 -2.87908 D31 1.62285 -0.00019 0.00000 -0.01156 -0.01160 1.61125 D32 -2.36444 0.00002 0.00000 0.02030 0.02043 -2.34400 D33 1.32854 0.00035 0.00000 0.03419 0.03423 1.36277 D34 -0.42435 -0.00008 0.00000 -0.00576 -0.00573 -0.43008 D35 -2.03325 0.00020 0.00000 0.03662 0.03613 -1.99713 D36 1.65972 0.00052 0.00000 0.05052 0.04993 1.70965 D37 -0.09317 0.00009 0.00000 0.01057 0.00997 -0.08320 D38 2.48398 -0.00022 0.00000 -0.02524 -0.02515 2.45883 D39 1.45056 -0.00011 0.00000 -0.02337 -0.02327 1.42729 D40 2.09606 -0.00061 0.00000 -0.06878 -0.06878 2.02728 D41 -1.63654 -0.00029 0.00000 -0.03760 -0.03758 -1.67412 D42 -2.66996 -0.00019 0.00000 -0.03574 -0.03570 -2.70566 D43 -2.02445 -0.00069 0.00000 -0.08115 -0.08121 -2.10567 D44 -2.06150 -0.00015 0.00000 -0.02538 -0.02536 -2.08686 D45 -3.09492 -0.00005 0.00000 -0.02352 -0.02348 -3.11840 D46 -2.44941 -0.00054 0.00000 -0.06892 -0.06900 -2.51841 D47 -2.50366 -0.00022 0.00000 -0.03979 -0.03966 -2.54331 D48 2.74611 -0.00012 0.00000 -0.03792 -0.03778 2.70833 D49 -2.89157 -0.00062 0.00000 -0.08333 -0.08329 -2.97486 D50 -0.96355 0.00058 0.00000 0.03065 0.03046 -0.93308 D51 2.44581 -0.00023 0.00000 -0.02080 -0.02084 2.42496 D52 -2.43951 0.00013 0.00000 0.01858 0.01863 -2.42088 D53 -3.12037 0.00000 0.00000 0.00032 0.00032 -3.12005 D54 1.65447 0.00007 0.00000 0.01824 0.01825 1.67272 D55 3.05234 0.00042 0.00000 0.05763 0.05772 3.11006 D56 2.37149 0.00029 0.00000 0.03937 0.03941 2.41090 D57 -3.08984 -0.00052 0.00000 -0.05646 -0.05655 3.13680 D58 -1.69197 -0.00017 0.00000 -0.01708 -0.01708 -1.70905 D59 -2.37283 -0.00030 0.00000 -0.03534 -0.03539 -2.40821 D60 2.66262 0.00027 0.00000 0.03285 0.03286 2.69548 D61 1.63309 0.00036 0.00000 0.03369 0.03373 1.66682 D62 2.07242 0.00079 0.00000 0.07795 0.07796 2.15039 D63 -1.45747 0.00007 0.00000 0.02107 0.02099 -1.43649 D64 -2.48700 0.00015 0.00000 0.02191 0.02186 -2.46514 D65 -2.04767 0.00058 0.00000 0.06617 0.06609 -1.98157 D66 3.05555 0.00018 0.00000 0.02333 0.02334 3.07889 D67 2.02602 0.00026 0.00000 0.02417 0.02421 2.05023 D68 2.46536 0.00069 0.00000 0.06843 0.06844 2.53380 D69 -2.78981 0.00029 0.00000 0.03846 0.03834 -2.75146 D70 2.46385 0.00038 0.00000 0.03929 0.03922 2.50307 D71 2.90319 0.00081 0.00000 0.08355 0.08345 2.98663 D72 2.58302 -0.00009 0.00000 -0.03150 -0.03156 2.55146 D73 3.04873 -0.00021 0.00000 -0.03920 -0.03927 3.00945 D74 2.22745 -0.00016 0.00000 -0.05184 -0.05186 2.17559 D75 -1.92547 -0.00019 0.00000 -0.03417 -0.03419 -1.95966 D76 3.13085 -0.00020 0.00000 -0.04069 -0.04074 3.09011 D77 -2.68663 -0.00032 0.00000 -0.04840 -0.04846 -2.73509 D78 2.77528 -0.00028 0.00000 -0.06103 -0.06105 2.71423 D79 -1.37764 -0.00030 0.00000 -0.04336 -0.04338 -1.42101 D80 2.10474 -0.00026 0.00000 -0.04117 -0.04113 2.06361 D81 2.57045 -0.00038 0.00000 -0.04887 -0.04885 2.52160 D82 1.74917 -0.00034 0.00000 -0.06150 -0.06143 1.68774 D83 -2.40375 -0.00036 0.00000 -0.04383 -0.04376 -2.44751 D84 -1.99946 -0.00038 0.00000 -0.03378 -0.03363 -2.03309 D85 -0.90328 0.00002 0.00000 0.00682 0.00675 -0.89653 D86 0.35353 0.00014 0.00000 0.02124 0.02132 0.37485 D87 -0.01479 0.00019 0.00000 0.02885 0.02922 0.01443 D88 -1.68851 0.00032 0.00000 0.02576 0.02577 -1.66274 D89 1.11841 0.00011 0.00000 0.03105 0.03048 1.14888 D90 -1.44203 0.00015 0.00000 0.03365 0.03383 -1.40820 D91 -1.81036 0.00020 0.00000 0.04126 0.04174 -1.76862 D92 2.79911 0.00033 0.00000 0.03816 0.03829 2.83740 D93 -0.67716 0.00012 0.00000 0.04346 0.04299 -0.63416 D94 2.25937 0.00058 0.00000 0.04139 0.04156 2.30093 D95 1.89105 0.00062 0.00000 0.04900 0.04947 1.94051 D96 0.21733 0.00075 0.00000 0.04590 0.04601 0.26335 D97 3.02425 0.00055 0.00000 0.05120 0.05072 3.07497 D98 -0.40229 -0.00015 0.00000 -0.02139 -0.02142 -0.42371 D99 -2.30536 -0.00027 0.00000 -0.03722 -0.03737 -2.34273 D100 1.39573 0.00003 0.00000 -0.02444 -0.02467 1.37106 D101 -0.04050 -0.00022 0.00000 -0.03069 -0.03102 -0.07152 D102 -1.94357 -0.00033 0.00000 -0.04652 -0.04697 -1.99054 D103 1.75753 -0.00004 0.00000 -0.03374 -0.03428 1.72325 D104 -1.15241 -0.00009 0.00000 -0.03312 -0.03258 -1.18500 D105 -3.05549 -0.00021 0.00000 -0.04896 -0.04853 -3.10402 D106 0.64561 0.00009 0.00000 -0.03617 -0.03584 0.60977 D107 1.65438 -0.00031 0.00000 -0.02744 -0.02746 1.62691 D108 -0.24870 -0.00042 0.00000 -0.04327 -0.04341 -0.29211 D109 -2.83078 -0.00012 0.00000 -0.03048 -0.03072 -2.86150 Item Value Threshold Converged? Maximum Force 0.000807 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.105576 0.001800 NO RMS Displacement 0.019163 0.001200 NO Predicted change in Energy=-1.021310D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057473 1.555333 -0.275865 2 1 0 -0.130632 1.503838 -1.332260 3 1 0 -0.236992 2.484077 0.179938 4 6 0 1.132315 0.855058 0.251932 5 1 0 1.467269 1.104145 1.243472 6 6 0 1.509809 -0.370226 -0.279409 7 1 0 2.330417 -0.903151 0.167283 8 1 0 1.398229 -0.534178 -1.335212 9 6 0 -1.513375 0.374153 0.261057 10 1 0 -1.442239 0.562587 1.315849 11 1 0 -2.316225 0.897818 -0.227990 12 6 0 -1.126993 -0.861187 -0.240033 13 1 0 -1.462744 -1.135186 -1.224867 14 6 0 -0.048219 -1.551844 0.295497 15 1 0 0.234949 -2.489798 -0.149427 16 1 0 0.145526 -1.489967 1.350129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074246 0.000000 3 H 1.075654 1.805249 0.000000 4 C 1.387170 2.127349 2.129293 0.000000 5 H 2.121199 3.057359 2.437175 1.075821 0.000000 6 C 2.411861 2.704008 3.377775 1.387857 2.120082 7 H 3.377395 3.754862 4.250301 2.129299 2.435661 8 H 2.699240 2.547731 3.752265 2.125962 3.055893 9 C 2.037409 2.393079 2.467288 2.689057 3.222153 10 H 2.401715 3.101411 2.536738 2.801034 2.960365 11 H 2.463546 2.522596 2.646853 3.482037 4.064800 12 C 2.691433 2.789093 3.487014 2.879583 3.576802 13 H 3.232732 2.958125 4.071242 3.588362 4.437599 14 C 3.161040 3.463175 4.041986 2.681182 3.201506 15 H 4.050996 4.181133 5.007060 3.486319 4.046630 16 H 3.453326 4.029187 4.160372 2.771089 2.913383 6 7 8 9 10 6 C 0.000000 7 H 1.075611 0.000000 8 H 1.074267 1.806269 0.000000 9 C 3.160039 4.051547 3.442466 0.000000 10 H 3.482755 4.207199 4.037236 1.073850 0.000000 11 H 4.031019 4.999101 4.132036 1.076086 1.805456 12 C 2.682409 3.481572 2.771839 1.387965 2.132436 13 H 3.211717 4.047220 2.925500 2.118640 3.055829 14 C 2.038183 2.468836 2.405632 2.420193 2.730427 15 H 2.476843 2.647403 2.565883 3.380436 3.778499 16 H 2.402183 2.552886 3.113495 2.722677 2.595217 11 12 13 14 15 11 H 0.000000 12 C 2.123327 0.000000 13 H 2.419772 1.075966 0.000000 14 C 3.379162 1.388363 2.118016 0.000000 15 H 4.241533 2.124963 2.423573 1.076057 0.000000 16 H 3.775208 2.131498 3.056633 1.074064 1.804530 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 0.996357 1.201910 -0.247539 2 1 0 0.838830 1.282559 -1.307108 3 1 0 1.317443 2.115097 0.221530 4 6 0 1.412023 -0.011254 0.281323 5 1 0 1.807652 -0.023971 1.281677 6 6 0 0.978166 -1.209797 -0.267684 7 1 0 1.295600 -2.134944 0.179842 8 1 0 0.812975 -1.264957 -1.327740 9 6 0 -0.980204 1.216371 0.246456 10 1 0 -0.832202 1.315571 1.305423 11 1 0 -1.288251 2.123651 -0.243350 12 6 0 -1.413782 0.004237 -0.272376 13 1 0 -1.825338 -0.002379 -1.266499 14 6 0 -0.989317 -1.203738 0.264448 15 1 0 -1.325207 -2.117435 -0.194066 16 1 0 -0.820962 -1.279565 1.322522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5823470 4.0013822 2.4561485 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 231.3599826052 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) = -231.619146524 A.U. after 12 cycles Convg = 0.2530D-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 -0.001770021 -0.001429560 0.000222262 2 1 0.000505240 0.000575816 0.000144081 3 1 0.000107659 0.000238274 -0.000446396 4 6 0.001549860 0.000949026 -0.000416224 5 1 -0.000420259 -0.000109198 0.000138896 6 6 -0.001806625 -0.001058799 0.000818933 7 1 0.000153635 -0.000185218 -0.000440242 8 1 0.000560852 -0.000305250 0.000273862 9 6 0.000946753 0.000501550 -0.001041937 10 1 0.000421412 -0.000063568 -0.000043374 11 1 -0.000661754 0.000005378 0.001321062 12 6 -0.001323706 -0.000961698 0.000339563 13 1 0.000865523 0.000672135 -0.000477904 14 6 0.000494821 0.001130216 -0.000876733 15 1 0.000574919 0.000010167 0.000586872 16 1 -0.000198309 0.000030728 -0.000102720 ------------------------------------------------------------------- Cartesian Forces: Max 0.001806625 RMS 0.000755724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000418136 RMS 0.000117952 Search for a saddle point. Step number 17 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00747 0.00626 0.01937 0.02391 0.03221 Eigenvalues --- 0.03314 0.03466 0.03732 0.03765 0.04134 Eigenvalues --- 0.04343 0.04463 0.04531 0.04783 0.05155 Eigenvalues --- 0.05528 0.05559 0.05830 0.05971 0.06218 Eigenvalues --- 0.06680 0.06819 0.07153 0.08945 0.09461 Eigenvalues --- 0.09807 0.09917 0.11106 0.25253 0.25555 Eigenvalues --- 0.26077 0.26395 0.27235 0.27628 0.28451 Eigenvalues --- 0.28471 0.31512 0.32668 0.32883 0.33145 Eigenvalues --- 0.36525 0.36525 Eigenvectors required to have negative eigenvalues: R21 R22 D106 R24 D100 1 -0.32777 -0.26599 0.22829 -0.22416 0.20719 D103 D109 R26 R4 D36 1 0.19667 0.16472 -0.16112 0.16048 0.15934 RFO step: Lambda0=1.732501693D-05 Lambda=-1.63438894D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00591387 RMS(Int)= 0.00006374 Iteration 2 RMS(Cart)= 0.00004538 RMS(Int)= 0.00002456 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 -0.00018 0.00000 -0.00055 -0.00052 2.02951 R2 2.03269 0.00006 0.00000 0.00020 0.00021 2.03290 R3 2.62137 0.00025 0.00000 0.00338 0.00339 2.62477 R4 3.85014 -0.00024 0.00000 -0.01521 -0.01520 3.83495 R5 4.53858 -0.00019 0.00000 -0.01131 -0.01129 4.52730 R6 4.65543 0.00001 0.00000 -0.00687 -0.00688 4.64855 R7 5.08607 -0.00012 0.00000 -0.00964 -0.00967 5.07640 R8 4.52226 -0.00001 0.00000 -0.00235 -0.00232 4.51994 R9 5.27062 0.00009 0.00000 0.00051 0.00048 5.27111 R10 4.66250 -0.00007 0.00000 -0.00946 -0.00946 4.65304 R11 2.03301 -0.00003 0.00000 0.00011 0.00011 2.03312 R12 2.62267 0.00019 0.00000 -0.00148 -0.00147 2.62120 R13 5.08158 0.00005 0.00000 -0.00509 -0.00509 5.07649 R14 5.29319 -0.00005 0.00000 -0.01466 -0.01464 5.27855 R15 5.44162 0.00005 0.00000 0.00151 0.00143 5.44305 R16 5.06670 -0.00007 0.00000 0.00133 0.00132 5.06802 R17 5.23660 0.00000 0.00000 -0.01948 -0.01950 5.21710 R18 2.03261 0.00009 0.00000 0.00005 0.00007 2.03268 R19 2.03007 -0.00003 0.00000 -0.00066 -0.00065 2.02942 R20 5.06902 -0.00011 0.00000 0.00040 0.00035 5.06937 R21 3.85161 -0.00032 0.00000 0.00748 0.00749 3.85909 R22 4.68055 -0.00036 0.00000 0.00540 0.00543 4.68598 R23 4.53947 -0.00017 0.00000 -0.00126 -0.00127 4.53820 R24 4.66542 -0.00014 0.00000 0.00569 0.00568 4.67110 R25 5.23802 0.00011 0.00000 -0.00200 -0.00202 5.23600 R26 4.54599 -0.00022 0.00000 0.00569 0.00573 4.55171 R27 2.02928 -0.00006 0.00000 0.00022 0.00023 2.02952 R28 2.03351 -0.00001 0.00000 -0.00073 -0.00072 2.03279 R29 2.62287 0.00011 0.00000 0.00227 0.00231 2.62518 R30 2.03328 0.00000 0.00000 -0.00044 -0.00044 2.03284 R31 2.62363 0.00001 0.00000 -0.00270 -0.00267 2.62096 R32 2.03345 0.00010 0.00000 -0.00070 -0.00069 2.03276 R33 2.02969 -0.00007 0.00000 0.00020 0.00025 2.02993 A1 1.99342 -0.00008 0.00000 -0.00489 -0.00491 1.98851 A2 2.07789 -0.00007 0.00000 0.00069 0.00064 2.07853 A3 2.12066 0.00019 0.00000 0.00869 0.00869 2.12935 A4 1.40767 0.00024 0.00000 0.01021 0.01022 1.41789 A5 2.07918 0.00000 0.00000 -0.00234 -0.00234 2.07683 A6 1.47577 0.00011 0.00000 0.00595 0.00596 1.48173 A7 1.52922 -0.00001 0.00000 -0.00307 -0.00305 1.52618 A8 2.27721 0.00010 0.00000 0.00417 0.00417 2.28138 A9 2.21988 0.00004 0.00000 0.00373 0.00366 2.22354 A10 0.75996 -0.00003 0.00000 0.00059 0.00060 0.76057 A11 0.85694 0.00001 0.00000 0.00023 0.00024 0.85717 A12 0.84473 0.00006 0.00000 0.00400 0.00400 0.84873 A13 2.06581 -0.00004 0.00000 -0.00278 -0.00279 2.06302 A14 2.10688 -0.00005 0.00000 0.00207 0.00206 2.10894 A15 1.68927 -0.00007 0.00000 -0.00508 -0.00509 1.68418 A16 1.87766 -0.00012 0.00000 -0.01028 -0.01033 1.86733 A17 2.06301 0.00002 0.00000 -0.00117 -0.00118 2.06184 A18 1.92261 -0.00008 0.00000 -0.00079 -0.00081 1.92181 A19 1.53106 -0.00007 0.00000 -0.00166 -0.00163 1.52943 A20 2.14092 -0.00006 0.00000 0.00262 0.00261 2.14353 A21 1.90706 -0.00002 0.00000 -0.00042 -0.00044 1.90662 A22 1.51231 -0.00001 0.00000 -0.00128 -0.00127 1.51104 A23 1.68205 -0.00005 0.00000 0.00027 0.00027 1.68231 A24 1.87889 -0.00010 0.00000 -0.00485 -0.00489 1.87400 A25 0.93502 0.00002 0.00000 -0.00289 -0.00290 0.93212 A26 1.04368 -0.00003 0.00000 -0.00672 -0.00675 1.03692 A27 0.76916 -0.00002 0.00000 -0.00061 -0.00061 0.76855 A28 1.04187 -0.00001 0.00000 -0.00774 -0.00777 1.03410 A29 0.96891 -0.00005 0.00000 -0.01364 -0.01367 0.95524 A30 0.77266 -0.00004 0.00000 -0.00070 -0.00070 0.77196 A31 2.07824 0.00003 0.00000 0.00117 0.00118 2.07942 A32 2.07460 0.00010 0.00000 0.00417 0.00418 2.07877 A33 2.20859 0.00011 0.00000 -0.00247 -0.00256 2.20603 A34 1.99520 -0.00022 0.00000 -0.00366 -0.00367 1.99153 A35 2.28256 0.00007 0.00000 -0.00095 -0.00096 2.28160 A36 1.51767 -0.00005 0.00000 -0.00657 -0.00655 1.51112 A37 1.49133 0.00010 0.00000 0.00445 0.00446 1.49579 A38 1.43792 0.00001 0.00000 0.00480 0.00483 1.44275 A39 2.13716 0.00004 0.00000 0.00072 0.00071 2.13787 A40 0.84550 0.00009 0.00000 0.00189 0.00189 0.84739 A41 0.85853 -0.00002 0.00000 -0.00211 -0.00210 0.85643 A42 0.75712 0.00003 0.00000 -0.00091 -0.00091 0.75621 A43 0.76050 -0.00004 0.00000 -0.00025 -0.00025 0.76025 A44 0.85638 -0.00001 0.00000 0.00156 0.00156 0.85795 A45 2.13279 -0.00001 0.00000 0.00189 0.00186 2.13465 A46 1.46941 0.00023 0.00000 0.00831 0.00830 1.47771 A47 0.84728 0.00006 0.00000 0.00137 0.00138 0.84866 A48 1.41817 0.00008 0.00000 0.00499 0.00501 1.42318 A49 1.52565 0.00004 0.00000 -0.00164 -0.00162 1.52403 A50 2.22086 0.00002 0.00000 0.00193 0.00189 2.22276 A51 2.27245 0.00019 0.00000 0.00610 0.00603 2.27848 A52 1.99372 -0.00010 0.00000 -0.00332 -0.00329 1.99044 A53 2.08559 -0.00010 0.00000 -0.00842 -0.00841 2.07718 A54 2.06775 0.00010 0.00000 0.00789 0.00784 2.07559 A55 0.93087 0.00009 0.00000 0.00188 0.00189 0.93276 A56 1.03315 0.00011 0.00000 0.00467 0.00468 1.03783 A57 1.93241 -0.00015 0.00000 -0.00482 -0.00480 1.92761 A58 1.68085 0.00001 0.00000 0.00086 0.00085 1.68170 A59 0.76877 -0.00001 0.00000 0.00052 0.00053 0.76930 A60 1.03316 0.00004 0.00000 0.00313 0.00313 1.03629 A61 0.95180 0.00010 0.00000 0.00645 0.00646 0.95826 A62 1.53976 -0.00011 0.00000 -0.00498 -0.00496 1.53480 A63 1.87057 -0.00005 0.00000 0.00496 0.00494 1.87551 A64 0.77045 0.00004 0.00000 0.00061 0.00062 0.77107 A65 2.15673 -0.00015 0.00000 -0.00734 -0.00734 2.14940 A66 1.68710 0.00003 0.00000 -0.00287 -0.00286 1.68424 A67 1.91762 -0.00013 0.00000 -0.00496 -0.00497 1.91266 A68 1.86633 0.00007 0.00000 0.00181 0.00181 1.86814 A69 1.52346 -0.00012 0.00000 -0.00522 -0.00521 1.51825 A70 2.06035 -0.00004 0.00000 0.00489 0.00487 2.06522 A71 2.11742 -0.00001 0.00000 -0.01123 -0.01125 2.10617 A72 2.05877 -0.00002 0.00000 0.00606 0.00608 2.06485 A73 0.84873 0.00008 0.00000 -0.00055 -0.00055 0.84819 A74 0.85593 0.00009 0.00000 0.00013 0.00013 0.85606 A75 2.29149 -0.00003 0.00000 -0.00043 -0.00052 2.29096 A76 0.75880 -0.00001 0.00000 -0.00205 -0.00205 0.75675 A77 2.21165 0.00011 0.00000 -0.00259 -0.00263 2.20902 A78 1.52480 -0.00016 0.00000 -0.00658 -0.00654 1.51826 A79 1.43242 0.00011 0.00000 0.00109 0.00110 1.43351 A80 1.50097 -0.00008 0.00000 0.00481 0.00482 1.50579 A81 2.13267 0.00010 0.00000 -0.00479 -0.00484 2.12784 A82 2.06986 0.00013 0.00000 0.01143 0.01145 2.08130 A83 2.08317 -0.00011 0.00000 -0.00612 -0.00614 2.07703 A84 1.99187 -0.00009 0.00000 -0.00155 -0.00157 1.99030 D1 2.87111 -0.00009 0.00000 -0.00944 -0.00945 2.86167 D2 -0.60242 -0.00032 0.00000 -0.01606 -0.01608 -0.61850 D3 -1.38359 -0.00018 0.00000 -0.01441 -0.01440 -1.39799 D4 -1.73972 -0.00018 0.00000 -0.01792 -0.01787 -1.75759 D5 0.29056 0.00023 0.00000 0.00473 0.00471 0.29526 D6 3.10021 0.00000 0.00000 -0.00189 -0.00193 3.09828 D7 2.31904 0.00014 0.00000 -0.00023 -0.00025 2.31878 D8 1.96290 0.00014 0.00000 -0.00375 -0.00372 1.95919 D9 -1.65182 0.00022 0.00000 0.00855 0.00856 -1.64326 D10 1.15784 -0.00001 0.00000 0.00193 0.00192 1.15976 D11 0.37666 0.00013 0.00000 0.00358 0.00360 0.38026 D12 0.02053 0.00013 0.00000 0.00007 0.00013 0.02066 D13 -2.54535 -0.00003 0.00000 0.00312 0.00311 -2.54224 D14 -3.00609 0.00002 0.00000 0.00507 0.00506 -3.00102 D15 1.99471 0.00000 0.00000 0.00564 0.00564 2.00035 D16 -2.13997 -0.00007 0.00000 0.01113 0.01115 -2.12882 D17 -2.10409 0.00007 0.00000 0.01214 0.01212 -2.09197 D18 -2.56483 0.00012 0.00000 0.01409 0.01408 -2.55076 D19 2.43596 0.00010 0.00000 0.01466 0.01465 2.45062 D20 -1.69872 0.00003 0.00000 0.02016 0.02017 -1.67855 D21 -3.13581 0.00014 0.00000 0.01333 0.01331 -3.12250 D22 2.68663 0.00019 0.00000 0.01528 0.01526 2.70190 D23 1.40424 0.00017 0.00000 0.01585 0.01584 1.42008 D24 -2.73044 0.00010 0.00000 0.02135 0.02135 -2.70909 D25 -2.00834 -0.00002 0.00000 -0.00129 -0.00126 -2.00960 D26 -3.11285 0.00003 0.00000 0.01027 0.01030 -3.10255 D27 0.59393 0.00026 0.00000 0.00821 0.00822 0.60215 D28 -1.19892 0.00008 0.00000 -0.00061 -0.00058 -1.19950 D29 -0.30267 -0.00021 0.00000 0.00336 0.00337 -0.29931 D30 -2.87908 0.00002 0.00000 0.00130 0.00129 -2.87779 D31 1.61125 -0.00016 0.00000 -0.00752 -0.00751 1.60374 D32 -2.34400 -0.00009 0.00000 0.00460 0.00463 -2.33938 D33 1.36277 0.00014 0.00000 0.00254 0.00255 1.36532 D34 -0.43008 -0.00004 0.00000 -0.00628 -0.00625 -0.43633 D35 -1.99713 -0.00009 0.00000 0.00862 0.00860 -1.98853 D36 1.70965 0.00015 0.00000 0.00656 0.00652 1.71617 D37 -0.08320 -0.00004 0.00000 -0.00226 -0.00228 -0.08548 D38 2.45883 -0.00005 0.00000 -0.00558 -0.00557 2.45326 D39 1.42729 0.00003 0.00000 -0.00377 -0.00376 1.42353 D40 2.02728 -0.00020 0.00000 -0.02210 -0.02211 2.00517 D41 -1.67412 -0.00008 0.00000 -0.00706 -0.00707 -1.68119 D42 -2.70566 0.00000 0.00000 -0.00525 -0.00525 -2.71091 D43 -2.10567 -0.00023 0.00000 -0.02358 -0.02360 -2.12927 D44 -2.08686 -0.00001 0.00000 -0.00629 -0.00629 -2.09315 D45 -3.11840 0.00007 0.00000 -0.00447 -0.00447 -3.12287 D46 -2.51841 -0.00017 0.00000 -0.02281 -0.02282 -2.54123 D47 -2.54331 -0.00002 0.00000 -0.01040 -0.01039 -2.55371 D48 2.70833 0.00006 0.00000 -0.00859 -0.00858 2.69975 D49 -2.97486 -0.00017 0.00000 -0.02692 -0.02693 -3.00179 D50 -0.93308 0.00013 0.00000 0.01157 0.01154 -0.92154 D51 2.42496 -0.00008 0.00000 -0.00607 -0.00607 2.41889 D52 -2.42088 0.00006 0.00000 0.00385 0.00386 -2.41703 D53 -3.12005 -0.00006 0.00000 -0.00111 -0.00110 -3.12115 D54 1.67272 -0.00002 0.00000 0.00508 0.00507 1.67780 D55 3.11006 0.00012 0.00000 0.01500 0.01500 3.12507 D56 2.41090 0.00000 0.00000 0.01004 0.01004 2.42094 D57 3.13680 -0.00005 0.00000 -0.01700 -0.01701 3.11979 D58 -1.70905 0.00009 0.00000 -0.00708 -0.00708 -1.71612 D59 -2.40821 -0.00003 0.00000 -0.01204 -0.01204 -2.42025 D60 2.69548 0.00001 0.00000 0.00653 0.00651 2.70199 D61 1.66682 0.00011 0.00000 0.00923 0.00921 1.67604 D62 2.15039 0.00021 0.00000 0.02939 0.02937 2.17976 D63 -1.43649 -0.00007 0.00000 0.00073 0.00072 -1.43576 D64 -2.46514 0.00003 0.00000 0.00343 0.00342 -2.46172 D65 -1.98157 0.00013 0.00000 0.02359 0.02358 -1.95800 D66 3.07889 0.00001 0.00000 0.00204 0.00204 3.08093 D67 2.05023 0.00011 0.00000 0.00474 0.00475 2.05498 D68 2.53380 0.00020 0.00000 0.02490 0.02490 2.55870 D69 -2.75146 0.00000 0.00000 0.00652 0.00651 -2.74495 D70 2.50307 0.00010 0.00000 0.00922 0.00921 2.51228 D71 2.98663 0.00020 0.00000 0.02938 0.02937 3.01600 D72 2.55146 0.00008 0.00000 -0.00215 -0.00216 2.54930 D73 3.00945 0.00002 0.00000 -0.00325 -0.00326 3.00620 D74 2.17559 0.00007 0.00000 -0.00663 -0.00662 2.16897 D75 -1.95966 -0.00001 0.00000 -0.00443 -0.00442 -1.96408 D76 3.09011 -0.00001 0.00000 -0.01572 -0.01575 3.07436 D77 -2.73509 -0.00007 0.00000 -0.01681 -0.01684 -2.75193 D78 2.71423 -0.00002 0.00000 -0.02020 -0.02020 2.69403 D79 -1.42101 -0.00010 0.00000 -0.01800 -0.01800 -1.43902 D80 2.06361 -0.00002 0.00000 -0.01462 -0.01463 2.04898 D81 2.52160 -0.00007 0.00000 -0.01571 -0.01572 2.50588 D82 1.68774 -0.00003 0.00000 -0.01910 -0.01909 1.66865 D83 -2.44751 -0.00010 0.00000 -0.01690 -0.01689 -2.46440 D84 -2.03309 -0.00006 0.00000 -0.01184 -0.01184 -2.04492 D85 -0.89653 -0.00005 0.00000 0.00011 0.00010 -0.89643 D86 0.37485 0.00008 0.00000 0.00849 0.00849 0.38334 D87 0.01443 0.00011 0.00000 0.01097 0.01100 0.02543 D88 -1.66274 0.00023 0.00000 0.01438 0.01440 -1.64834 D89 1.14888 0.00000 0.00000 0.01466 0.01463 1.16351 D90 -1.40820 0.00005 0.00000 0.00734 0.00736 -1.40084 D91 -1.76862 0.00007 0.00000 0.00983 0.00987 -1.75874 D92 2.83740 0.00020 0.00000 0.01324 0.01327 2.85067 D93 -0.63416 -0.00003 0.00000 0.01352 0.01350 -0.62066 D94 2.30093 0.00027 0.00000 0.01564 0.01565 2.31658 D95 1.94051 0.00029 0.00000 0.01813 0.01817 1.95868 D96 0.26335 0.00042 0.00000 0.02153 0.02156 0.28491 D97 3.07497 0.00019 0.00000 0.02182 0.02179 3.09676 D98 -0.42371 -0.00005 0.00000 -0.01163 -0.01164 -0.43535 D99 -2.34273 -0.00004 0.00000 -0.01082 -0.01083 -2.35357 D100 1.37106 0.00010 0.00000 -0.01744 -0.01745 1.35361 D101 -0.07152 -0.00007 0.00000 -0.01362 -0.01366 -0.08518 D102 -1.99054 -0.00006 0.00000 -0.01281 -0.01285 -2.00340 D103 1.72325 0.00008 0.00000 -0.01944 -0.01947 1.70378 D104 -1.18500 0.00000 0.00000 -0.01450 -0.01442 -1.19942 D105 -3.10402 0.00000 0.00000 -0.01369 -0.01361 -3.11763 D106 0.60977 0.00015 0.00000 -0.02031 -0.02023 0.58954 D107 1.62691 -0.00024 0.00000 -0.01442 -0.01441 1.61250 D108 -0.29211 -0.00023 0.00000 -0.01361 -0.01361 -0.30572 D109 -2.86150 -0.00009 0.00000 -0.02023 -0.02022 -2.88172 Item Value Threshold Converged? Maximum Force 0.000418 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.035438 0.001800 NO RMS Displacement 0.005916 0.001200 NO Predicted change in Energy=-7.460755D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052111 1.552571 -0.275432 2 1 0 -0.134375 1.510774 -1.332264 3 1 0 -0.240216 2.480859 0.182926 4 6 0 1.132872 0.854376 0.247740 5 1 0 1.467744 1.104164 1.239196 6 6 0 1.510853 -0.371020 -0.280961 7 1 0 2.329199 -0.905351 0.168278 8 1 0 1.402795 -0.540482 -1.335910 9 6 0 -1.509906 0.372571 0.259387 10 1 0 -1.429689 0.547067 1.316051 11 1 0 -2.319255 0.901626 -0.211993 12 6 0 -1.126385 -0.861312 -0.250787 13 1 0 -1.454713 -1.129264 -1.239525 14 6 0 -0.053642 -1.550288 0.295266 15 1 0 0.237512 -2.493608 -0.131923 16 1 0 0.133664 -1.471214 1.350044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073973 0.000000 3 H 1.075764 1.802240 0.000000 4 C 1.388967 2.129128 2.129559 0.000000 5 H 2.121127 3.056881 2.434774 1.075880 0.000000 6 C 2.414158 2.711671 3.378557 1.387079 2.118703 7 H 3.379850 3.762776 4.250709 2.129355 2.434568 8 H 2.707366 2.563310 3.759635 2.127542 3.056182 9 C 2.029366 2.391849 2.462283 2.686363 3.218952 10 H 2.395743 3.101635 2.537394 2.793286 2.951504 11 H 2.459905 2.529776 2.640520 3.482926 4.060583 12 C 2.686316 2.789349 3.484754 2.880340 3.579476 13 H 3.223699 2.953251 4.065878 3.583627 4.435427 14 C 3.156678 3.467776 4.037026 2.681881 3.201833 15 H 4.052965 4.196926 5.007262 3.486375 4.041955 16 H 3.433963 4.019810 4.137733 2.760772 2.902521 6 7 8 9 10 6 C 0.000000 7 H 1.075647 0.000000 8 H 1.073924 1.803867 0.000000 9 C 3.157513 4.047235 3.444193 0.000000 10 H 3.469886 4.190004 4.029717 1.073974 0.000000 11 H 4.036596 5.001789 4.146869 1.075706 1.803319 12 C 2.682596 3.481180 2.770772 1.389185 2.128498 13 H 3.207548 4.043518 2.919128 2.122568 3.056416 14 C 2.042145 2.471841 2.408662 2.412339 2.708210 15 H 2.479716 2.643451 2.573357 3.379582 3.757910 16 H 2.401511 2.556784 3.113086 2.700074 2.553171 11 12 13 14 15 11 H 0.000000 12 C 2.128942 0.000000 13 H 2.434700 1.075733 0.000000 14 C 3.376714 1.386953 2.120341 0.000000 15 H 4.251009 2.130430 2.439639 1.075692 0.000000 16 H 3.753284 2.126585 3.057081 1.074194 1.803414 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 0.981982 1.210280 -0.246146 2 1 0 0.830338 1.296286 -1.305875 3 1 0 1.297945 2.124264 0.225094 4 6 0 1.413055 -0.001518 0.278212 5 1 0 1.809751 -0.010459 1.278248 6 6 0 0.988037 -1.203775 -0.267614 7 1 0 1.309910 -2.126214 0.182408 8 1 0 0.822074 -1.266925 -1.326755 9 6 0 -0.986520 1.205802 0.247117 10 1 0 -0.839782 1.289729 1.307705 11 1 0 -1.303922 2.118757 -0.225020 12 6 0 -1.412618 -0.006690 -0.280268 13 1 0 -1.815087 -0.016206 -1.277831 14 6 0 -0.982878 -1.206452 0.267028 15 1 0 -1.309488 -2.131934 -0.173338 16 1 0 -0.808090 -1.263184 1.325387 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5877569 4.0049096 2.4604282 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 231.4557969368 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) = -231.619242748 A.U. after 11 cycles Convg = 0.4323D-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 -0.002791367 -0.001415281 0.000119120 2 1 0.000501796 0.000160570 -0.000216578 3 1 0.000237796 0.000276802 -0.000259436 4 6 0.001759787 -0.000143176 -0.000138633 5 1 -0.000370643 -0.000176259 0.000164268 6 6 -0.000401421 0.000508739 0.000561440 7 1 0.000132303 -0.000034389 -0.000135764 8 1 -0.000045772 -0.000198891 0.000083248 9 6 0.002080469 0.002172066 -0.000731887 10 1 -0.000131481 -0.000107668 0.000094227 11 1 -0.000532001 -0.000126372 0.000500004 12 6 -0.000688159 -0.001759805 0.000933596 13 1 0.000510986 0.000368067 -0.000264585 14 6 -0.000484788 0.000586776 -0.000265947 15 1 0.000398493 0.000228870 -0.000266069 16 1 -0.000175997 -0.000340050 -0.000177006 ------------------------------------------------------------------- Cartesian Forces: Max 0.002791367 RMS 0.000799401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000615396 RMS 0.000125900 Search for a saddle point. Step number 18 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 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00870 0.00678 0.01943 0.02384 0.03175 Eigenvalues --- 0.03289 0.03468 0.03723 0.03752 0.04132 Eigenvalues --- 0.04350 0.04446 0.04525 0.04782 0.05154 Eigenvalues --- 0.05527 0.05563 0.05833 0.05975 0.06208 Eigenvalues --- 0.06696 0.06834 0.07163 0.08961 0.09464 Eigenvalues --- 0.09816 0.09924 0.11121 0.25248 0.25506 Eigenvalues --- 0.26054 0.26380 0.27218 0.27623 0.28429 Eigenvalues --- 0.28492 0.31538 0.32640 0.32902 0.33090 Eigenvalues --- 0.36525 0.36525 Eigenvectors required to have negative eigenvalues: R21 R22 D106 R24 D100 1 -0.31699 -0.25357 0.22547 -0.21867 0.20803 D103 R4 D109 R26 D33 1 0.19915 0.17932 0.17235 -0.15547 0.14588 RFO step: Lambda0=1.712356531D-05 Lambda=-4.53963714D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00196536 RMS(Int)= 0.00001107 Iteration 2 RMS(Cart)= 0.00000603 RMS(Int)= 0.00000681 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02951 -0.00003 0.00000 0.00015 0.00015 2.02966 R2 2.03290 0.00021 0.00000 0.00029 0.00030 2.03320 R3 2.62477 0.00062 0.00000 -0.00054 -0.00055 2.62422 R4 3.83495 -0.00055 0.00000 -0.00136 -0.00136 3.83359 R5 4.52730 -0.00023 0.00000 -0.00231 -0.00231 4.52499 R6 4.64855 -0.00018 0.00000 0.00299 0.00298 4.65153 R7 5.07640 -0.00003 0.00000 0.00158 0.00158 5.07798 R8 4.51994 -0.00013 0.00000 0.00217 0.00217 4.52211 R9 5.27111 0.00016 0.00000 0.00464 0.00465 5.27576 R10 4.65304 -0.00023 0.00000 0.00036 0.00036 4.65340 R11 2.03312 0.00000 0.00000 0.00010 0.00010 2.03322 R12 2.62120 -0.00034 0.00000 0.00224 0.00225 2.62345 R13 5.07649 0.00000 0.00000 -0.00293 -0.00293 5.07356 R14 5.27855 0.00012 0.00000 -0.00784 -0.00784 5.27071 R15 5.44305 0.00007 0.00000 0.00265 0.00265 5.44570 R16 5.06802 -0.00012 0.00000 -0.00677 -0.00679 5.06123 R17 5.21710 -0.00002 0.00000 0.00618 0.00618 5.22329 R18 2.03268 -0.00001 0.00000 0.00040 0.00040 2.03308 R19 2.02942 0.00004 0.00000 0.00023 0.00023 2.02965 R20 5.06937 -0.00008 0.00000 -0.00379 -0.00380 5.06557 R21 3.85909 0.00003 0.00000 -0.01869 -0.01870 3.84040 R22 4.68598 -0.00012 0.00000 -0.01729 -0.01730 4.66869 R23 4.53820 0.00000 0.00000 -0.00670 -0.00670 4.53149 R24 4.67110 0.00008 0.00000 -0.01148 -0.01148 4.65963 R25 5.23600 -0.00006 0.00000 0.00574 0.00574 5.24174 R26 4.55171 -0.00007 0.00000 -0.01065 -0.01065 4.54106 R27 2.02952 0.00004 0.00000 0.00034 0.00035 2.02986 R28 2.03279 0.00024 0.00000 0.00036 0.00036 2.03315 R29 2.62518 0.00054 0.00000 -0.00048 -0.00047 2.62471 R30 2.03284 0.00000 0.00000 -0.00006 -0.00006 2.03278 R31 2.62096 -0.00037 0.00000 0.00278 0.00279 2.62375 R32 2.03276 0.00002 0.00000 0.00022 0.00022 2.03299 R33 2.02993 -0.00008 0.00000 0.00012 0.00013 2.03007 A1 1.98851 0.00004 0.00000 -0.00021 -0.00021 1.98830 A2 2.07853 -0.00021 0.00000 0.00133 0.00133 2.07986 A3 2.12935 0.00027 0.00000 0.00248 0.00248 2.13183 A4 1.41789 0.00024 0.00000 0.00360 0.00360 1.42148 A5 2.07683 -0.00002 0.00000 -0.00216 -0.00216 2.07468 A6 1.48173 0.00009 0.00000 0.00124 0.00124 1.48297 A7 1.52618 0.00002 0.00000 -0.00043 -0.00043 1.52575 A8 2.28138 0.00021 0.00000 0.00038 0.00038 2.28176 A9 2.22354 0.00010 0.00000 -0.00094 -0.00095 2.22258 A10 0.76057 0.00008 0.00000 -0.00056 -0.00056 0.76000 A11 0.85717 0.00011 0.00000 -0.00054 -0.00054 0.85663 A12 0.84873 0.00018 0.00000 0.00015 0.00014 0.84888 A13 2.06302 -0.00002 0.00000 -0.00085 -0.00085 2.06217 A14 2.10894 -0.00006 0.00000 0.00017 0.00015 2.10909 A15 1.68418 -0.00014 0.00000 0.00026 0.00026 1.68444 A16 1.86733 -0.00014 0.00000 -0.00054 -0.00055 1.86678 A17 2.06184 0.00004 0.00000 -0.00102 -0.00102 2.06081 A18 1.92181 -0.00007 0.00000 -0.00179 -0.00180 1.92001 A19 1.52943 -0.00007 0.00000 -0.00233 -0.00233 1.52709 A20 2.14353 -0.00005 0.00000 -0.00112 -0.00113 2.14240 A21 1.90662 0.00000 0.00000 0.00017 0.00016 1.90678 A22 1.51104 0.00001 0.00000 0.00033 0.00033 1.51137 A23 1.68231 0.00006 0.00000 -0.00264 -0.00264 1.67967 A24 1.87400 0.00005 0.00000 -0.00428 -0.00429 1.86971 A25 0.93212 0.00004 0.00000 0.00050 0.00050 0.93262 A26 1.03692 0.00003 0.00000 -0.00089 -0.00089 1.03603 A27 0.76855 0.00006 0.00000 -0.00013 -0.00013 0.76842 A28 1.03410 0.00002 0.00000 0.00020 0.00020 1.03430 A29 0.95524 0.00002 0.00000 -0.00147 -0.00147 0.95377 A30 0.77196 -0.00007 0.00000 -0.00071 -0.00072 0.77124 A31 2.07942 -0.00005 0.00000 -0.00272 -0.00274 2.07668 A32 2.07877 0.00012 0.00000 -0.00114 -0.00116 2.07762 A33 2.20603 0.00007 0.00000 0.00581 0.00581 2.21184 A34 1.99153 -0.00007 0.00000 -0.00186 -0.00189 1.98964 A35 2.28160 -0.00004 0.00000 0.00352 0.00352 2.28512 A36 1.51112 0.00002 0.00000 0.00267 0.00267 1.51379 A37 1.49579 0.00002 0.00000 0.00124 0.00125 1.49704 A38 1.44275 -0.00011 0.00000 0.00141 0.00140 1.44415 A39 2.13787 -0.00010 0.00000 0.00371 0.00371 2.14158 A40 0.84739 -0.00006 0.00000 0.00223 0.00223 0.84962 A41 0.85643 -0.00006 0.00000 0.00084 0.00084 0.85726 A42 0.75621 -0.00001 0.00000 0.00144 0.00144 0.75765 A43 0.76025 0.00008 0.00000 -0.00017 -0.00017 0.76007 A44 0.85795 0.00008 0.00000 0.00048 0.00048 0.85842 A45 2.13465 0.00015 0.00000 -0.00085 -0.00086 2.13380 A46 1.47771 0.00017 0.00000 0.00402 0.00401 1.48172 A47 0.84866 0.00018 0.00000 -0.00032 -0.00032 0.84834 A48 1.42318 0.00012 0.00000 -0.00003 -0.00003 1.42315 A49 1.52403 0.00005 0.00000 0.00082 0.00082 1.52486 A50 2.22276 0.00011 0.00000 0.00154 0.00154 2.22430 A51 2.27848 0.00025 0.00000 0.00298 0.00296 2.28144 A52 1.99044 -0.00005 0.00000 -0.00232 -0.00232 1.98812 A53 2.07718 -0.00013 0.00000 -0.00178 -0.00178 2.07540 A54 2.07559 0.00002 0.00000 0.00218 0.00216 2.07775 A55 0.93276 0.00004 0.00000 0.00059 0.00059 0.93335 A56 1.03783 0.00005 0.00000 0.00030 0.00029 1.03812 A57 1.92761 -0.00012 0.00000 -0.00196 -0.00196 1.92565 A58 1.68170 0.00006 0.00000 -0.00393 -0.00393 1.67776 A59 0.76930 0.00004 0.00000 -0.00030 -0.00030 0.76900 A60 1.03629 -0.00002 0.00000 0.00131 0.00131 1.03760 A61 0.95826 0.00000 0.00000 0.00134 0.00133 0.95959 A62 1.53480 -0.00011 0.00000 -0.00172 -0.00172 1.53308 A63 1.87551 0.00000 0.00000 -0.00435 -0.00435 1.87116 A64 0.77107 -0.00003 0.00000 -0.00043 -0.00044 0.77063 A65 2.14940 -0.00010 0.00000 -0.00211 -0.00211 2.14728 A66 1.68424 -0.00012 0.00000 -0.00163 -0.00164 1.68261 A67 1.91266 -0.00006 0.00000 -0.00046 -0.00046 1.91220 A68 1.86814 -0.00011 0.00000 -0.00098 -0.00099 1.86715 A69 1.51825 -0.00008 0.00000 -0.00031 -0.00031 1.51794 A70 2.06522 -0.00005 0.00000 0.00108 0.00107 2.06629 A71 2.10617 -0.00002 0.00000 -0.00316 -0.00318 2.10300 A72 2.06485 0.00000 0.00000 -0.00031 -0.00032 2.06453 A73 0.84819 -0.00008 0.00000 0.00142 0.00142 0.84961 A74 0.85606 -0.00001 0.00000 0.00177 0.00177 0.85782 A75 2.29096 -0.00016 0.00000 0.00049 0.00049 2.29145 A76 0.75675 -0.00002 0.00000 0.00156 0.00155 0.75830 A77 2.20902 0.00006 0.00000 0.00630 0.00630 2.21531 A78 1.51826 -0.00008 0.00000 -0.00009 -0.00009 1.51816 A79 1.43351 -0.00001 0.00000 0.00350 0.00351 1.43702 A80 1.50579 -0.00013 0.00000 -0.00176 -0.00177 1.50403 A81 2.12784 0.00002 0.00000 0.00657 0.00657 2.13440 A82 2.08130 -0.00002 0.00000 -0.00034 -0.00035 2.08095 A83 2.07703 0.00007 0.00000 -0.00256 -0.00260 2.07444 A84 1.99030 -0.00005 0.00000 -0.00305 -0.00307 1.98723 D1 2.86167 -0.00005 0.00000 -0.00071 -0.00071 2.86096 D2 -0.61850 -0.00020 0.00000 -0.00657 -0.00657 -0.62507 D3 -1.39799 -0.00016 0.00000 -0.00067 -0.00068 -1.39867 D4 -1.75759 -0.00013 0.00000 -0.00093 -0.00093 -1.75852 D5 0.29526 0.00029 0.00000 0.00130 0.00130 0.29656 D6 3.09828 0.00014 0.00000 -0.00456 -0.00456 3.09372 D7 2.31878 0.00018 0.00000 0.00134 0.00133 2.32012 D8 1.95919 0.00021 0.00000 0.00108 0.00108 1.96027 D9 -1.64326 0.00018 0.00000 0.00503 0.00503 -1.63823 D10 1.15976 0.00003 0.00000 -0.00083 -0.00083 1.15893 D11 0.38026 0.00008 0.00000 0.00507 0.00506 0.38532 D12 0.02066 0.00010 0.00000 0.00481 0.00481 0.02547 D13 -2.54224 0.00007 0.00000 0.00380 0.00380 -2.53844 D14 -3.00102 0.00007 0.00000 0.00407 0.00407 -2.99696 D15 2.00035 0.00005 0.00000 0.00288 0.00288 2.00323 D16 -2.12882 0.00004 0.00000 -0.00026 -0.00025 -2.12908 D17 -2.09197 0.00005 0.00000 0.00527 0.00527 -2.08670 D18 -2.55076 0.00005 0.00000 0.00554 0.00554 -2.54522 D19 2.45062 0.00003 0.00000 0.00435 0.00435 2.45497 D20 -1.67855 0.00002 0.00000 0.00121 0.00122 -1.67734 D21 -3.12250 0.00008 0.00000 0.00586 0.00586 -3.11665 D22 2.70190 0.00009 0.00000 0.00613 0.00613 2.70802 D23 1.42008 0.00006 0.00000 0.00495 0.00494 1.42502 D24 -2.70909 0.00006 0.00000 0.00180 0.00181 -2.70728 D25 -2.00960 -0.00011 0.00000 -0.00116 -0.00116 -2.01076 D26 -3.10255 0.00008 0.00000 -0.00086 -0.00085 -3.10340 D27 0.60215 0.00012 0.00000 0.01076 0.01076 0.61290 D28 -1.19950 0.00012 0.00000 0.00541 0.00541 -1.19409 D29 -0.29931 -0.00008 0.00000 -0.00668 -0.00667 -0.30598 D30 -2.87779 -0.00004 0.00000 0.00493 0.00493 -2.87286 D31 1.60374 -0.00004 0.00000 -0.00042 -0.00041 1.60333 D32 -2.33938 -0.00006 0.00000 -0.00239 -0.00238 -2.34176 D33 1.36532 -0.00001 0.00000 0.00923 0.00922 1.37455 D34 -0.43633 -0.00001 0.00000 0.00387 0.00388 -0.43245 D35 -1.98853 -0.00004 0.00000 -0.00105 -0.00104 -1.98957 D36 1.71617 0.00000 0.00000 0.01057 0.01056 1.72673 D37 -0.08548 0.00000 0.00000 0.00522 0.00522 -0.08026 D38 2.45326 0.00003 0.00000 -0.00088 -0.00087 2.45238 D39 1.42353 0.00004 0.00000 -0.00054 -0.00054 1.42299 D40 2.00517 -0.00002 0.00000 -0.00750 -0.00751 1.99767 D41 -1.68119 0.00007 0.00000 -0.00404 -0.00403 -1.68522 D42 -2.71091 0.00009 0.00000 -0.00371 -0.00370 -2.71461 D43 -2.12927 0.00003 0.00000 -0.01067 -0.01067 -2.13993 D44 -2.09315 0.00008 0.00000 0.00070 0.00069 -2.09245 D45 -3.12287 0.00009 0.00000 0.00103 0.00103 -3.12185 D46 -2.54123 0.00003 0.00000 -0.00592 -0.00594 -2.54717 D47 -2.55371 0.00010 0.00000 0.00036 0.00036 -2.55335 D48 2.69975 0.00011 0.00000 0.00069 0.00070 2.70045 D49 -3.00179 0.00005 0.00000 -0.00627 -0.00627 -3.00806 D50 -0.92154 0.00016 0.00000 0.00262 0.00262 -0.91893 D51 2.41889 -0.00002 0.00000 -0.00143 -0.00142 2.41746 D52 -2.41703 -0.00004 0.00000 0.00151 0.00151 -2.41551 D53 -3.12115 0.00001 0.00000 -0.00168 -0.00168 -3.12283 D54 1.67780 -0.00009 0.00000 0.00223 0.00223 1.68003 D55 3.12507 -0.00010 0.00000 0.00517 0.00517 3.13024 D56 2.42094 -0.00006 0.00000 0.00198 0.00198 2.42292 D57 3.11979 -0.00004 0.00000 0.00051 0.00051 3.12030 D58 -1.71612 -0.00005 0.00000 0.00345 0.00345 -1.71268 D59 -2.42025 -0.00001 0.00000 0.00025 0.00026 -2.41999 D60 2.70199 0.00007 0.00000 0.00304 0.00304 2.70503 D61 1.67604 0.00005 0.00000 0.00242 0.00242 1.67845 D62 2.17976 0.00008 0.00000 0.00031 0.00031 2.18007 D63 -1.43576 -0.00002 0.00000 0.00228 0.00227 -1.43349 D64 -2.46172 -0.00005 0.00000 0.00165 0.00165 -2.46007 D65 -1.95800 -0.00001 0.00000 -0.00046 -0.00046 -1.95845 D66 3.08093 0.00005 0.00000 0.00456 0.00455 3.08549 D67 2.05498 0.00003 0.00000 0.00393 0.00393 2.05891 D68 2.55870 0.00006 0.00000 0.00182 0.00182 2.56052 D69 -2.74495 0.00005 0.00000 0.00526 0.00526 -2.73970 D70 2.51228 0.00003 0.00000 0.00463 0.00463 2.51691 D71 3.01600 0.00006 0.00000 0.00253 0.00253 3.01853 D72 2.54930 0.00008 0.00000 -0.00228 -0.00229 2.54701 D73 3.00620 0.00008 0.00000 -0.00314 -0.00315 3.00305 D74 2.16897 0.00012 0.00000 -0.00455 -0.00455 2.16442 D75 -1.96408 -0.00002 0.00000 -0.00432 -0.00433 -1.96841 D76 3.07436 0.00011 0.00000 0.00285 0.00285 3.07721 D77 -2.75193 0.00011 0.00000 0.00199 0.00199 -2.74994 D78 2.69403 0.00015 0.00000 0.00058 0.00059 2.69462 D79 -1.43902 0.00001 0.00000 0.00081 0.00081 -1.43821 D80 2.04898 0.00007 0.00000 0.00230 0.00230 2.05128 D81 2.50588 0.00007 0.00000 0.00144 0.00144 2.50732 D82 1.66865 0.00011 0.00000 0.00003 0.00004 1.66869 D83 -2.46440 -0.00003 0.00000 0.00026 0.00026 -2.46414 D84 -2.04492 0.00002 0.00000 0.00138 0.00139 -2.04353 D85 -0.89643 -0.00006 0.00000 0.00115 0.00116 -0.89527 D86 0.38334 0.00003 0.00000 0.00317 0.00316 0.38650 D87 0.02543 0.00003 0.00000 0.00382 0.00382 0.02925 D88 -1.64834 0.00020 0.00000 0.00437 0.00437 -1.64397 D89 1.16351 -0.00003 0.00000 -0.00383 -0.00382 1.15970 D90 -1.40084 -0.00011 0.00000 0.00368 0.00368 -1.39716 D91 -1.75874 -0.00011 0.00000 0.00433 0.00433 -1.75441 D92 2.85067 0.00006 0.00000 0.00488 0.00488 2.85555 D93 -0.62066 -0.00018 0.00000 -0.00331 -0.00330 -0.62397 D94 2.31658 0.00021 0.00000 0.00802 0.00802 2.32461 D95 1.95868 0.00021 0.00000 0.00868 0.00868 1.96736 D96 0.28491 0.00039 0.00000 0.00922 0.00923 0.29414 D97 3.09676 0.00015 0.00000 0.00103 0.00104 3.09781 D98 -0.43535 0.00000 0.00000 0.00369 0.00370 -0.43165 D99 -2.35357 0.00009 0.00000 -0.00127 -0.00127 -2.35484 D100 1.35361 0.00010 0.00000 0.01111 0.01110 1.36471 D101 -0.08518 0.00003 0.00000 0.00331 0.00332 -0.08186 D102 -2.00340 0.00011 0.00000 -0.00165 -0.00165 -2.00505 D103 1.70378 0.00012 0.00000 0.01072 0.01072 1.71450 D104 -1.19942 0.00015 0.00000 0.00653 0.00653 -1.19289 D105 -3.11763 0.00023 0.00000 0.00157 0.00155 -3.11608 D106 0.58954 0.00024 0.00000 0.01394 0.01392 0.60347 D107 1.61250 -0.00010 0.00000 -0.00140 -0.00139 1.61111 D108 -0.30572 -0.00002 0.00000 -0.00637 -0.00636 -0.31208 D109 -2.88172 0.00000 0.00000 0.00601 0.00601 -2.87572 Item Value Threshold Converged? Maximum Force 0.000615 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.011837 0.001800 NO RMS Displacement 0.001965 0.001200 NO Predicted change in Energy=-1.417465D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051553 1.552499 -0.277473 2 1 0 -0.135068 1.512113 -1.334414 3 1 0 -0.239183 2.481063 0.181710 4 6 0 1.132224 0.855049 0.246112 5 1 0 1.465735 1.105560 1.237904 6 6 0 1.507485 -0.374339 -0.278360 7 1 0 2.327076 -0.905423 0.172960 8 1 0 1.405627 -0.543775 -1.334055 9 6 0 -1.508852 0.372589 0.259523 10 1 0 -1.424746 0.545490 1.316332 11 1 0 -2.321463 0.902458 -0.205729 12 6 0 -1.128295 -0.861638 -0.251360 13 1 0 -1.455367 -1.128514 -1.240770 14 6 0 -0.050632 -1.547427 0.292760 15 1 0 0.241295 -2.490846 -0.133982 16 1 0 0.131178 -1.473388 1.348937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074050 0.000000 3 H 1.075921 1.802314 0.000000 4 C 1.388678 2.129748 2.128103 0.000000 5 H 2.120385 3.056907 2.431933 1.075936 0.000000 6 C 2.415046 2.715131 3.378733 1.388268 2.119175 7 H 3.379686 3.765477 4.249005 2.128916 2.433118 8 H 2.710028 2.569128 3.761992 2.128000 3.055960 9 C 2.028648 2.392996 2.462473 2.684814 3.215998 10 H 2.394523 3.102271 2.537591 2.789138 2.945286 11 H 2.461484 2.534942 2.641588 3.483441 4.058103 12 C 2.687151 2.791810 3.485932 2.881743 3.580052 13 H 3.222822 2.953789 4.065907 3.583430 4.434834 14 C 3.153593 3.466354 4.034428 2.678286 3.198594 15 H 4.050337 4.195994 5.005037 3.483280 4.039240 16 H 3.436210 4.022994 4.139718 2.764044 2.905915 6 7 8 9 10 6 C 0.000000 7 H 1.075857 0.000000 8 H 1.074046 1.803039 0.000000 9 C 3.153650 4.044150 3.445781 0.000000 10 H 3.462240 4.181939 4.027662 1.074157 0.000000 11 H 4.036872 5.002075 4.154024 1.075898 1.802275 12 C 2.680584 3.481602 2.773812 1.388936 2.127334 13 H 3.205231 4.044166 2.921628 2.122982 3.056468 14 C 2.032251 2.465769 2.403026 2.411218 2.704845 15 H 2.470563 2.637851 2.566501 3.378923 3.754788 16 H 2.397963 2.554892 3.112370 2.698918 2.549084 11 12 13 14 15 11 H 0.000000 12 C 2.130204 0.000000 13 H 2.438500 1.075700 0.000000 14 C 3.377440 1.388427 2.121434 0.000000 15 H 4.252927 2.131636 2.441227 1.075811 0.000000 16 H 3.751944 2.126373 3.056575 1.074266 1.801775 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 -0.984736 1.207971 0.247874 2 1 0 -0.833580 1.295861 1.307596 3 1 0 -1.304673 2.120265 -0.224319 4 6 0 -1.413308 -0.004426 -0.276385 5 1 0 -1.809780 -0.013262 -1.276569 6 6 0 -0.980294 -1.207007 0.265451 7 1 0 -1.302916 -2.128570 -0.186329 8 1 0 -0.818659 -1.273164 1.325203 9 6 0 0.982253 1.207490 -0.248481 10 1 0 0.832687 1.287129 -1.309189 11 1 0 1.299759 2.123962 0.217163 12 6 0 1.414254 -0.002240 0.279791 13 1 0 1.815533 -0.010350 1.277809 14 6 0 0.981458 -1.203670 -0.265171 15 1 0 1.310093 -2.128741 0.174841 16 1 0 0.813784 -1.261838 -1.324675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5888250 4.0120923 2.4628105 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 231.5233536669 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) = -231.619267743 A.U. after 14 cycles Convg = 0.8331D-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 -0.001214741 -0.000745227 0.000097221 2 1 0.000335106 -0.000088950 -0.000090907 3 1 0.000056235 0.000187656 -0.000333317 4 6 0.000810606 0.000229657 0.000016429 5 1 -0.000323133 -0.000140996 0.000123260 6 6 -0.000596476 -0.000142106 0.000398134 7 1 0.000059577 -0.000076190 -0.000174889 8 1 -0.000076924 -0.000140719 0.000040900 9 6 0.000757524 0.000913302 -0.000156257 10 1 0.000009382 -0.000008529 -0.000020553 11 1 -0.000219337 -0.000154646 0.000207737 12 6 -0.000297626 -0.000589958 0.000634248 13 1 0.000346525 0.000352021 -0.000224410 14 6 0.000221748 0.000406322 -0.000072152 15 1 0.000183217 0.000185591 -0.000343661 16 1 -0.000051681 -0.000187229 -0.000101786 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214741 RMS 0.000379277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000243415 RMS 0.000063044 Search for a saddle point. Step number 19 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 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00796 0.00688 0.01921 0.02369 0.03004 Eigenvalues --- 0.03260 0.03464 0.03696 0.03744 0.04139 Eigenvalues --- 0.04347 0.04443 0.04514 0.04776 0.05045 Eigenvalues --- 0.05532 0.05572 0.05768 0.05967 0.06204 Eigenvalues --- 0.06710 0.06763 0.07171 0.08973 0.09465 Eigenvalues --- 0.09810 0.09923 0.11125 0.25224 0.25493 Eigenvalues --- 0.26007 0.26359 0.27185 0.27597 0.28401 Eigenvalues --- 0.28467 0.31521 0.32607 0.32886 0.33037 Eigenvalues --- 0.36525 0.36525 Eigenvectors required to have negative eigenvalues: R21 R22 D106 R24 D100 1 -0.32503 -0.26675 0.23537 -0.22388 0.21461 D103 R26 D109 R4 D33 1 0.21097 -0.16936 0.16886 0.15507 0.14039 RFO step: Lambda0=1.089820006D-06 Lambda=-2.63579192D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00165720 RMS(Int)= 0.00000575 Iteration 2 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02966 -0.00008 0.00000 -0.00009 -0.00009 2.02957 R2 2.03320 0.00009 0.00000 0.00019 0.00019 2.03339 R3 2.62422 0.00024 0.00000 0.00171 0.00171 2.62594 R4 3.83359 -0.00022 0.00000 -0.01078 -0.01079 3.82280 R5 4.52499 -0.00010 0.00000 -0.00789 -0.00789 4.51710 R6 4.65153 -0.00006 0.00000 -0.00473 -0.00473 4.64680 R7 5.07798 -0.00009 0.00000 -0.00737 -0.00737 5.07061 R8 4.52211 -0.00002 0.00000 -0.00329 -0.00328 4.51882 R9 5.27576 -0.00002 0.00000 -0.00448 -0.00448 5.27128 R10 4.65340 -0.00009 0.00000 -0.00670 -0.00671 4.64669 R11 2.03322 -0.00002 0.00000 -0.00006 -0.00006 2.03317 R12 2.62345 -0.00002 0.00000 -0.00051 -0.00051 2.62293 R13 5.07356 0.00000 0.00000 -0.00492 -0.00492 5.06865 R14 5.27071 0.00003 0.00000 -0.00789 -0.00789 5.26282 R15 5.44570 -0.00002 0.00000 -0.00033 -0.00033 5.44538 R16 5.06123 -0.00006 0.00000 -0.00064 -0.00064 5.06059 R17 5.22329 0.00001 0.00000 -0.00259 -0.00259 5.22070 R18 2.03308 0.00003 0.00000 0.00009 0.00009 2.03317 R19 2.02965 0.00003 0.00000 -0.00015 -0.00015 2.02951 R20 5.06557 -0.00011 0.00000 -0.00192 -0.00192 5.06364 R21 3.84040 -0.00011 0.00000 -0.00193 -0.00193 3.83846 R22 4.66869 -0.00016 0.00000 -0.00362 -0.00362 4.66506 R23 4.53149 -0.00006 0.00000 -0.00291 -0.00291 4.52859 R24 4.65963 -0.00005 0.00000 -0.00096 -0.00096 4.65867 R25 5.24174 -0.00005 0.00000 -0.00255 -0.00255 5.23919 R26 4.54106 -0.00010 0.00000 -0.00290 -0.00290 4.53817 R27 2.02986 0.00000 0.00000 0.00004 0.00004 2.02990 R28 2.03315 0.00005 0.00000 -0.00006 -0.00006 2.03310 R29 2.62471 0.00017 0.00000 0.00130 0.00130 2.62601 R30 2.03278 0.00001 0.00000 -0.00001 -0.00001 2.03277 R31 2.62375 -0.00012 0.00000 -0.00097 -0.00097 2.62278 R32 2.03299 0.00006 0.00000 -0.00010 -0.00010 2.03289 R33 2.03007 0.00000 0.00000 -0.00001 -0.00001 2.03006 A1 1.98830 0.00004 0.00000 -0.00200 -0.00201 1.98630 A2 2.07986 -0.00014 0.00000 -0.00165 -0.00166 2.07820 A3 2.13183 0.00015 0.00000 0.00497 0.00497 2.13680 A4 1.42148 0.00015 0.00000 0.00556 0.00556 1.42705 A5 2.07468 0.00001 0.00000 -0.00032 -0.00033 2.07434 A6 1.48297 0.00005 0.00000 0.00331 0.00331 1.48627 A7 1.52575 0.00001 0.00000 -0.00099 -0.00098 1.52477 A8 2.28176 0.00008 0.00000 0.00301 0.00301 2.28476 A9 2.22258 0.00003 0.00000 0.00204 0.00203 2.22462 A10 0.76000 0.00002 0.00000 0.00061 0.00061 0.76061 A11 0.85663 0.00004 0.00000 0.00121 0.00121 0.85784 A12 0.84888 0.00006 0.00000 0.00172 0.00172 0.85059 A13 2.06217 -0.00001 0.00000 -0.00020 -0.00021 2.06196 A14 2.10909 -0.00006 0.00000 -0.00149 -0.00149 2.10760 A15 1.68444 -0.00006 0.00000 -0.00295 -0.00296 1.68148 A16 1.86678 -0.00004 0.00000 -0.00333 -0.00333 1.86346 A17 2.06081 0.00003 0.00000 0.00028 0.00028 2.06109 A18 1.92001 -0.00005 0.00000 -0.00176 -0.00176 1.91825 A19 1.52709 -0.00005 0.00000 -0.00226 -0.00226 1.52483 A20 2.14240 -0.00004 0.00000 -0.00057 -0.00057 2.14183 A21 1.90678 -0.00001 0.00000 -0.00024 -0.00025 1.90653 A22 1.51137 -0.00001 0.00000 -0.00040 -0.00040 1.51098 A23 1.67967 0.00000 0.00000 -0.00020 -0.00021 1.67946 A24 1.86971 0.00000 0.00000 -0.00138 -0.00138 1.86833 A25 0.93262 0.00002 0.00000 -0.00018 -0.00019 0.93243 A26 1.03603 0.00002 0.00000 -0.00086 -0.00087 1.03517 A27 0.76842 0.00002 0.00000 0.00036 0.00036 0.76878 A28 1.03430 0.00002 0.00000 -0.00098 -0.00098 1.03332 A29 0.95377 0.00003 0.00000 -0.00214 -0.00214 0.95163 A30 0.77124 -0.00002 0.00000 -0.00017 -0.00017 0.77107 A31 2.07668 0.00000 0.00000 0.00112 0.00112 2.07781 A32 2.07762 0.00004 0.00000 0.00038 0.00037 2.07799 A33 2.21184 0.00006 0.00000 0.00116 0.00116 2.21300 A34 1.98964 -0.00006 0.00000 -0.00185 -0.00185 1.98779 A35 2.28512 0.00000 0.00000 0.00046 0.00045 2.28557 A36 1.51379 0.00000 0.00000 -0.00109 -0.00109 1.51270 A37 1.49704 0.00001 0.00000 0.00119 0.00119 1.49823 A38 1.44415 -0.00005 0.00000 -0.00028 -0.00028 1.44387 A39 2.14158 -0.00001 0.00000 -0.00025 -0.00025 2.14133 A40 0.84962 0.00001 0.00000 0.00081 0.00081 0.85043 A41 0.85726 -0.00001 0.00000 0.00001 0.00001 0.85728 A42 0.75765 0.00003 0.00000 0.00043 0.00043 0.75808 A43 0.76007 0.00002 0.00000 0.00039 0.00039 0.76047 A44 0.85842 0.00000 0.00000 0.00072 0.00072 0.85915 A45 2.13380 0.00004 0.00000 0.00158 0.00157 2.13537 A46 1.48172 0.00012 0.00000 0.00498 0.00498 1.48670 A47 0.84834 0.00008 0.00000 0.00134 0.00134 0.84968 A48 1.42315 0.00006 0.00000 0.00272 0.00273 1.42588 A49 1.52486 0.00003 0.00000 0.00001 0.00002 1.52488 A50 2.22430 0.00002 0.00000 0.00126 0.00125 2.22555 A51 2.28144 0.00012 0.00000 0.00402 0.00401 2.28545 A52 1.98812 -0.00001 0.00000 -0.00179 -0.00178 1.98634 A53 2.07540 -0.00004 0.00000 -0.00190 -0.00190 2.07350 A54 2.07775 -0.00001 0.00000 0.00108 0.00106 2.07881 A55 0.93335 0.00005 0.00000 0.00073 0.00073 0.93408 A56 1.03812 0.00005 0.00000 0.00103 0.00103 1.03915 A57 1.92565 -0.00011 0.00000 -0.00366 -0.00366 1.92199 A58 1.67776 0.00004 0.00000 0.00042 0.00042 1.67818 A59 0.76900 0.00000 0.00000 0.00024 0.00024 0.76924 A60 1.03760 -0.00001 0.00000 0.00032 0.00032 1.03792 A61 0.95959 -0.00001 0.00000 0.00045 0.00045 0.96004 A62 1.53308 -0.00009 0.00000 -0.00403 -0.00403 1.52905 A63 1.87116 -0.00003 0.00000 0.00016 0.00015 1.87131 A64 0.77063 0.00002 0.00000 0.00017 0.00017 0.77080 A65 2.14728 -0.00008 0.00000 -0.00353 -0.00353 2.14375 A66 1.68261 0.00000 0.00000 -0.00185 -0.00185 1.68075 A67 1.91220 -0.00007 0.00000 -0.00221 -0.00221 1.90999 A68 1.86715 0.00000 0.00000 -0.00075 -0.00075 1.86640 A69 1.51794 -0.00008 0.00000 -0.00246 -0.00245 1.51549 A70 2.06629 -0.00005 0.00000 0.00047 0.00046 2.06676 A71 2.10300 0.00003 0.00000 -0.00278 -0.00278 2.10021 A72 2.06453 -0.00001 0.00000 0.00103 0.00103 2.06556 A73 0.84961 0.00001 0.00000 0.00035 0.00035 0.84996 A74 0.85782 0.00003 0.00000 0.00025 0.00025 0.85807 A75 2.29145 -0.00005 0.00000 -0.00121 -0.00121 2.29024 A76 0.75830 0.00001 0.00000 -0.00017 -0.00017 0.75813 A77 2.21531 0.00005 0.00000 0.00030 0.00030 2.21561 A78 1.51816 -0.00005 0.00000 -0.00234 -0.00234 1.51583 A79 1.43702 0.00001 0.00000 0.00027 0.00027 1.43730 A80 1.50403 -0.00008 0.00000 -0.00064 -0.00064 1.50339 A81 2.13440 0.00004 0.00000 -0.00033 -0.00033 2.13407 A82 2.08095 -0.00001 0.00000 0.00207 0.00207 2.08302 A83 2.07444 0.00001 0.00000 -0.00082 -0.00082 2.07362 A84 1.98723 0.00000 0.00000 -0.00046 -0.00046 1.98678 D1 2.86096 -0.00001 0.00000 -0.00138 -0.00138 2.85958 D2 -0.62507 -0.00011 0.00000 -0.00591 -0.00590 -0.63097 D3 -1.39867 -0.00006 0.00000 -0.00368 -0.00367 -1.40235 D4 -1.75852 -0.00005 0.00000 -0.00381 -0.00381 -1.76233 D5 0.29656 0.00016 0.00000 0.00669 0.00668 0.30325 D6 3.09372 0.00006 0.00000 0.00216 0.00216 3.09588 D7 2.32012 0.00011 0.00000 0.00439 0.00439 2.32450 D8 1.96027 0.00012 0.00000 0.00426 0.00425 1.96452 D9 -1.63823 0.00011 0.00000 0.00673 0.00674 -1.63150 D10 1.15893 0.00001 0.00000 0.00221 0.00221 1.16114 D11 0.38532 0.00006 0.00000 0.00444 0.00444 0.38976 D12 0.02547 0.00007 0.00000 0.00431 0.00431 0.02978 D13 -2.53844 -0.00003 0.00000 -0.00199 -0.00199 -2.54043 D14 -2.99696 -0.00002 0.00000 -0.00181 -0.00182 -2.99877 D15 2.00323 -0.00002 0.00000 -0.00188 -0.00188 2.00134 D16 -2.12908 -0.00006 0.00000 -0.00186 -0.00187 -2.13094 D17 -2.08670 0.00001 0.00000 0.00441 0.00441 -2.08229 D18 -2.54522 0.00001 0.00000 0.00459 0.00458 -2.54063 D19 2.45497 0.00001 0.00000 0.00452 0.00452 2.45948 D20 -1.67734 -0.00002 0.00000 0.00454 0.00454 -1.67280 D21 -3.11665 0.00003 0.00000 0.00499 0.00499 -3.11166 D22 2.70802 0.00003 0.00000 0.00517 0.00516 2.71319 D23 1.42502 0.00003 0.00000 0.00510 0.00510 1.43012 D24 -2.70728 -0.00001 0.00000 0.00512 0.00511 -2.70217 D25 -2.01076 -0.00009 0.00000 -0.00345 -0.00344 -2.01420 D26 -3.10340 0.00001 0.00000 0.00226 0.00226 -3.10114 D27 0.61290 0.00007 0.00000 0.00352 0.00352 0.61643 D28 -1.19409 0.00006 0.00000 0.00272 0.00272 -1.19137 D29 -0.30598 -0.00009 0.00000 -0.00235 -0.00235 -0.30833 D30 -2.87286 -0.00003 0.00000 -0.00109 -0.00109 -2.87396 D31 1.60333 -0.00004 0.00000 -0.00190 -0.00190 1.60143 D32 -2.34176 -0.00004 0.00000 -0.00022 -0.00022 -2.34198 D33 1.37455 0.00001 0.00000 0.00104 0.00104 1.37559 D34 -0.43245 0.00001 0.00000 0.00024 0.00024 -0.43221 D35 -1.98957 -0.00004 0.00000 0.00103 0.00103 -1.98854 D36 1.72673 0.00001 0.00000 0.00229 0.00229 1.72902 D37 -0.08026 0.00001 0.00000 0.00148 0.00148 -0.07878 D38 2.45238 0.00004 0.00000 0.00093 0.00093 2.45331 D39 1.42299 0.00005 0.00000 0.00138 0.00138 1.42437 D40 1.99767 0.00002 0.00000 -0.00647 -0.00647 1.99120 D41 -1.68522 0.00006 0.00000 0.00050 0.00050 -1.68472 D42 -2.71461 0.00006 0.00000 0.00095 0.00095 -2.71366 D43 -2.13993 0.00003 0.00000 -0.00690 -0.00690 -2.14684 D44 -2.09245 0.00007 0.00000 0.00179 0.00179 -2.09066 D45 -3.12185 0.00008 0.00000 0.00224 0.00224 -3.11960 D46 -2.54717 0.00005 0.00000 -0.00561 -0.00561 -2.55278 D47 -2.55335 0.00008 0.00000 0.00122 0.00122 -2.55213 D48 2.70045 0.00008 0.00000 0.00167 0.00167 2.70212 D49 -3.00806 0.00006 0.00000 -0.00618 -0.00619 -3.01424 D50 -0.91893 0.00007 0.00000 0.00521 0.00521 -0.91372 D51 2.41746 0.00001 0.00000 -0.00053 -0.00053 2.41694 D52 -2.41551 -0.00002 0.00000 -0.00014 -0.00014 -2.41565 D53 -3.12283 -0.00004 0.00000 -0.00234 -0.00234 -3.12517 D54 1.68003 0.00000 0.00000 0.00319 0.00319 1.68322 D55 3.13024 -0.00004 0.00000 0.00358 0.00358 3.13382 D56 2.42292 -0.00005 0.00000 0.00138 0.00138 2.42430 D57 3.12030 0.00004 0.00000 -0.00061 -0.00061 3.11969 D58 -1.71268 0.00001 0.00000 -0.00022 -0.00022 -1.71290 D59 -2.41999 0.00000 0.00000 -0.00243 -0.00242 -2.42242 D60 2.70503 -0.00001 0.00000 0.00055 0.00055 2.70558 D61 1.67845 0.00000 0.00000 0.00109 0.00109 1.67954 D62 2.18007 -0.00004 0.00000 0.00370 0.00370 2.18377 D63 -1.43349 -0.00005 0.00000 -0.00121 -0.00121 -1.43470 D64 -2.46007 -0.00004 0.00000 -0.00068 -0.00068 -2.46074 D65 -1.95845 -0.00008 0.00000 0.00194 0.00193 -1.95652 D66 3.08549 0.00001 0.00000 0.00088 0.00088 3.08637 D67 2.05891 0.00002 0.00000 0.00142 0.00142 2.06033 D68 2.56052 -0.00002 0.00000 0.00403 0.00403 2.56455 D69 -2.73970 0.00000 0.00000 0.00201 0.00202 -2.73768 D70 2.51691 0.00000 0.00000 0.00255 0.00255 2.51946 D71 3.01853 -0.00003 0.00000 0.00516 0.00516 3.02369 D72 2.54701 0.00006 0.00000 0.00183 0.00183 2.54884 D73 3.00305 0.00006 0.00000 0.00228 0.00228 3.00533 D74 2.16442 0.00007 0.00000 0.00008 0.00008 2.16450 D75 -1.96841 -0.00002 0.00000 -0.00113 -0.00113 -1.96953 D76 3.07721 0.00009 0.00000 -0.00081 -0.00081 3.07640 D77 -2.74994 0.00008 0.00000 -0.00036 -0.00036 -2.75030 D78 2.69462 0.00009 0.00000 -0.00256 -0.00256 2.69206 D79 -1.43821 0.00001 0.00000 -0.00376 -0.00376 -1.44197 D80 2.05128 0.00004 0.00000 -0.00102 -0.00103 2.05026 D81 2.50732 0.00004 0.00000 -0.00057 -0.00058 2.50675 D82 1.66869 0.00005 0.00000 -0.00277 -0.00277 1.66592 D83 -2.46414 -0.00003 0.00000 -0.00398 -0.00398 -2.46811 D84 -2.04353 0.00002 0.00000 -0.00119 -0.00119 -2.04472 D85 -0.89527 -0.00002 0.00000 -0.00034 -0.00034 -0.89561 D86 0.38650 0.00004 0.00000 0.00512 0.00512 0.39162 D87 0.02925 0.00003 0.00000 0.00563 0.00563 0.03488 D88 -1.64397 0.00014 0.00000 0.00882 0.00882 -1.63515 D89 1.15970 0.00001 0.00000 0.00478 0.00478 1.16448 D90 -1.39716 -0.00003 0.00000 0.00196 0.00196 -1.39521 D91 -1.75441 -0.00004 0.00000 0.00246 0.00246 -1.75195 D92 2.85555 0.00008 0.00000 0.00565 0.00566 2.86121 D93 -0.62397 -0.00006 0.00000 0.00161 0.00161 -0.62235 D94 2.32461 0.00009 0.00000 0.00737 0.00737 2.33198 D95 1.96736 0.00008 0.00000 0.00788 0.00788 1.97524 D96 0.29414 0.00020 0.00000 0.01107 0.01107 0.30521 D97 3.09781 0.00006 0.00000 0.00703 0.00703 3.10483 D98 -0.43165 0.00001 0.00000 -0.00133 -0.00133 -0.43298 D99 -2.35484 0.00006 0.00000 -0.00012 -0.00012 -2.35495 D100 1.36471 0.00007 0.00000 -0.00145 -0.00145 1.36326 D101 -0.08186 0.00003 0.00000 -0.00071 -0.00071 -0.08257 D102 -2.00505 0.00008 0.00000 0.00051 0.00051 -2.00454 D103 1.71450 0.00010 0.00000 -0.00082 -0.00082 1.71367 D104 -1.19289 0.00004 0.00000 -0.00091 -0.00091 -1.19380 D105 -3.11608 0.00010 0.00000 0.00031 0.00031 -3.11577 D106 0.60347 0.00011 0.00000 -0.00103 -0.00102 0.60244 D107 1.61111 -0.00010 0.00000 -0.00505 -0.00506 1.60605 D108 -0.31208 -0.00005 0.00000 -0.00384 -0.00384 -0.31592 D109 -2.87572 -0.00003 0.00000 -0.00517 -0.00517 -2.88089 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.011622 0.001800 NO RMS Displacement 0.001657 0.001200 NO Predicted change in Energy=-1.265944D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048772 1.550035 -0.277857 2 1 0 -0.134819 1.510167 -1.335301 3 1 0 -0.241188 2.480327 0.178545 4 6 0 1.132061 0.855089 0.246054 5 1 0 1.463912 1.105763 1.238330 6 6 0 1.506777 -0.374646 -0.277279 7 1 0 2.326247 -0.906447 0.173529 8 1 0 1.405836 -0.544985 -1.332838 9 6 0 -1.506533 0.373530 0.259871 10 1 0 -1.419778 0.543278 1.316998 11 1 0 -2.322377 0.903430 -0.199579 12 6 0 -1.128132 -0.861212 -0.253235 13 1 0 -1.452472 -1.124828 -1.244414 14 6 0 -0.051479 -1.546686 0.291970 15 1 0 0.242684 -2.490172 -0.132956 16 1 0 0.129055 -1.471174 1.348255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074003 0.000000 3 H 1.076022 1.801182 0.000000 4 C 1.389585 2.129506 2.128795 0.000000 5 H 2.121043 3.056642 2.433092 1.075906 0.000000 6 C 2.414575 2.714179 3.378465 1.387997 2.119084 7 H 3.380080 3.764762 4.249939 2.129401 2.434422 8 H 2.709929 2.568516 3.761579 2.127923 3.056018 9 C 2.022941 2.391258 2.458924 2.682213 3.212023 10 H 2.390348 3.101723 2.537185 2.784965 2.939090 11 H 2.458979 2.538387 2.638358 3.483399 4.055183 12 C 2.683249 2.789440 3.484105 2.881571 3.579448 13 H 3.216031 2.947485 4.060685 3.580694 4.432251 14 C 3.150307 3.464001 4.033074 2.677946 3.198046 15 H 4.047452 4.194145 5.003701 3.482156 4.037644 16 H 3.431966 4.019887 4.137591 2.762673 2.904226 6 7 8 9 10 6 C 0.000000 7 H 1.075905 0.000000 8 H 1.073969 1.801930 0.000000 9 C 3.150926 4.041781 3.444167 0.000000 10 H 3.456737 4.176354 4.023685 1.074178 0.000000 11 H 4.037566 5.002457 4.157133 1.075868 1.801222 12 C 2.679566 3.480935 2.772460 1.389624 2.126801 13 H 3.202386 4.041902 2.917869 2.123881 3.056874 14 C 2.031228 2.465262 2.401494 2.409448 2.700162 15 H 2.468646 2.635025 2.564448 3.378588 3.750729 16 H 2.396425 2.554711 3.110668 2.694932 2.541236 11 12 13 14 15 11 H 0.000000 12 C 2.131446 0.000000 13 H 2.441771 1.075697 0.000000 14 C 3.376635 1.387913 2.121607 0.000000 15 H 4.254470 2.132396 2.443984 1.075760 0.000000 16 H 3.747540 2.125404 3.056651 1.074260 1.801459 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 -0.977762 1.210346 0.248605 2 1 0 -0.828652 1.296369 1.308723 3 1 0 -1.297060 2.124480 -0.220683 4 6 0 -1.413539 -0.000409 -0.275914 5 1 0 -1.809221 -0.006974 -1.276397 6 6 0 -0.982998 -1.204171 0.264574 7 1 0 -1.307871 -2.125309 -0.186572 8 1 0 -0.821284 -1.272090 1.324124 9 6 0 0.982901 1.204016 -0.249437 10 1 0 0.832900 1.279996 -1.310373 11 1 0 1.305851 2.121513 0.210340 12 6 0 1.413723 -0.006034 0.280870 13 1 0 1.811222 -0.014330 1.280396 14 6 0 0.977974 -1.205376 -0.265025 15 1 0 1.302497 -2.132792 0.172976 16 1 0 0.809822 -1.261095 -1.324579 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5914520 4.0186112 2.4663127 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 231.6167165205 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) = -231.619289189 A.U. after 10 cycles Convg = 0.6406D-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 -0.001494509 -0.000573092 0.000008469 2 1 0.000279837 -0.000141794 -0.000212037 3 1 0.000080150 0.000128191 -0.000219297 4 6 0.000717652 -0.000307748 0.000082264 5 1 -0.000229442 -0.000093082 0.000103648 6 6 0.000198994 0.000518262 0.000151775 7 1 -0.000007834 -0.000018214 0.000006375 8 1 -0.000224996 -0.000096177 -0.000030741 9 6 0.001003755 0.001460750 -0.000043138 10 1 -0.000178660 -0.000138341 0.000081976 11 1 -0.000119245 -0.000119666 -0.000044578 12 6 0.000056086 -0.000758654 0.000664916 13 1 0.000165286 0.000213897 -0.000100668 14 6 -0.000313428 -0.000044036 0.000132632 15 1 0.000121873 0.000200244 -0.000482271 16 1 -0.000055520 -0.000230539 -0.000099327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001494509 RMS 0.000424861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000387241 RMS 0.000075863 Search for a saddle point. Step number 20 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 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00953 0.00582 0.01984 0.02353 0.02792 Eigenvalues --- 0.03263 0.03464 0.03683 0.03738 0.04144 Eigenvalues --- 0.04349 0.04430 0.04494 0.04773 0.04998 Eigenvalues --- 0.05532 0.05578 0.05714 0.05968 0.06199 Eigenvalues --- 0.06720 0.06730 0.07178 0.08984 0.09463 Eigenvalues --- 0.09809 0.09922 0.11132 0.25216 0.25461 Eigenvalues --- 0.25960 0.26344 0.27165 0.27576 0.28380 Eigenvalues --- 0.28466 0.31518 0.32569 0.32839 0.32982 Eigenvalues --- 0.36525 0.36525 Eigenvectors required to have negative eigenvalues: R21 R22 R4 D106 R24 1 -0.28329 -0.21759 0.21176 0.20960 -0.19651 D100 D103 D109 R6 R10 1 0.19549 0.18779 0.17638 0.15185 0.14674 RFO step: Lambda0=9.965828437D-06 Lambda=-3.75940435D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00275068 RMS(Int)= 0.00001449 Iteration 2 RMS(Cart)= 0.00000780 RMS(Int)= 0.00000793 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02957 0.00000 0.00000 0.00017 0.00017 2.02974 R2 2.03339 0.00011 0.00000 0.00015 0.00016 2.03354 R3 2.62594 0.00039 0.00000 0.00006 0.00007 2.62601 R4 3.82280 -0.00031 0.00000 -0.00684 -0.00684 3.81596 R5 4.51710 -0.00007 0.00000 -0.00517 -0.00517 4.51194 R6 4.64680 -0.00015 0.00000 -0.00123 -0.00123 4.64557 R7 5.07061 -0.00004 0.00000 -0.00481 -0.00482 5.06579 R8 4.51882 -0.00005 0.00000 -0.00047 -0.00047 4.51835 R9 5.27128 0.00004 0.00000 -0.00436 -0.00435 5.26693 R10 4.64669 -0.00016 0.00000 -0.00431 -0.00431 4.64238 R11 2.03317 0.00000 0.00000 -0.00001 -0.00001 2.03316 R12 2.62293 -0.00019 0.00000 0.00183 0.00184 2.62477 R13 5.06865 -0.00001 0.00000 -0.00678 -0.00678 5.06187 R14 5.26282 0.00009 0.00000 -0.01096 -0.01096 5.25186 R15 5.44538 -0.00004 0.00000 -0.00095 -0.00095 5.44443 R16 5.06059 -0.00005 0.00000 -0.00610 -0.00611 5.05447 R17 5.22070 0.00000 0.00000 0.00967 0.00967 5.23036 R18 2.03317 -0.00002 0.00000 0.00022 0.00023 2.03339 R19 2.02951 0.00004 0.00000 0.00023 0.00022 2.02973 R20 5.06364 -0.00006 0.00000 -0.00587 -0.00589 5.05776 R21 3.83846 0.00007 0.00000 -0.01859 -0.01859 3.81987 R22 4.66506 -0.00002 0.00000 -0.01873 -0.01872 4.64634 R23 4.52859 0.00004 0.00000 -0.00761 -0.00762 4.52097 R24 4.65867 0.00004 0.00000 -0.01270 -0.01270 4.64597 R25 5.23919 -0.00008 0.00000 0.00204 0.00204 5.24123 R26 4.53817 0.00000 0.00000 -0.01304 -0.01304 4.52513 R27 2.02990 0.00002 0.00000 0.00016 0.00016 2.03006 R28 2.03310 0.00013 0.00000 0.00025 0.00025 2.03334 R29 2.62601 0.00034 0.00000 0.00003 0.00004 2.62605 R30 2.03277 -0.00001 0.00000 0.00006 0.00006 2.03283 R31 2.62278 -0.00021 0.00000 0.00212 0.00214 2.62492 R32 2.03289 0.00001 0.00000 0.00025 0.00024 2.03313 R33 2.03006 -0.00002 0.00000 0.00002 0.00003 2.03009 A1 1.98630 0.00006 0.00000 -0.00008 -0.00008 1.98621 A2 2.07820 -0.00017 0.00000 -0.00139 -0.00139 2.07681 A3 2.13680 0.00016 0.00000 0.00430 0.00429 2.14109 A4 1.42705 0.00014 0.00000 0.00547 0.00547 1.43252 A5 2.07434 0.00001 0.00000 -0.00061 -0.00061 2.07373 A6 1.48627 0.00005 0.00000 0.00250 0.00250 1.48877 A7 1.52477 0.00001 0.00000 -0.00105 -0.00104 1.52373 A8 2.28476 0.00011 0.00000 0.00175 0.00174 2.28650 A9 2.22462 0.00004 0.00000 -0.00039 -0.00041 2.22421 A10 0.76061 0.00006 0.00000 0.00025 0.00025 0.76086 A11 0.85784 0.00006 0.00000 0.00082 0.00082 0.85866 A12 0.85059 0.00011 0.00000 0.00062 0.00062 0.85121 A13 2.06196 -0.00001 0.00000 0.00019 0.00019 2.06215 A14 2.10760 -0.00002 0.00000 -0.00219 -0.00221 2.10539 A15 1.68148 -0.00006 0.00000 -0.00085 -0.00086 1.68063 A16 1.86346 -0.00005 0.00000 0.00038 0.00036 1.86381 A17 2.06109 0.00002 0.00000 0.00013 0.00013 2.06123 A18 1.91825 -0.00004 0.00000 -0.00339 -0.00339 1.91486 A19 1.52483 -0.00004 0.00000 -0.00415 -0.00415 1.52068 A20 2.14183 -0.00003 0.00000 -0.00228 -0.00229 2.13954 A21 1.90653 0.00000 0.00000 0.00039 0.00038 1.90692 A22 1.51098 0.00000 0.00000 0.00067 0.00068 1.51165 A23 1.67946 0.00007 0.00000 -0.00176 -0.00177 1.67769 A24 1.86833 0.00006 0.00000 -0.00263 -0.00264 1.86569 A25 0.93243 0.00004 0.00000 0.00148 0.00148 0.93392 A26 1.03517 0.00004 0.00000 0.00105 0.00105 1.03622 A27 0.76878 0.00004 0.00000 0.00071 0.00071 0.76949 A28 1.03332 0.00003 0.00000 0.00209 0.00209 1.03541 A29 0.95163 0.00003 0.00000 0.00165 0.00166 0.95328 A30 0.77107 -0.00003 0.00000 -0.00033 -0.00033 0.77074 A31 2.07781 -0.00002 0.00000 -0.00115 -0.00117 2.07664 A32 2.07799 0.00004 0.00000 -0.00219 -0.00219 2.07580 A33 2.21300 0.00002 0.00000 0.00647 0.00646 2.21946 A34 1.98779 0.00000 0.00000 -0.00163 -0.00165 1.98614 A35 2.28557 -0.00004 0.00000 0.00296 0.00295 2.28853 A36 1.51270 0.00001 0.00000 0.00319 0.00319 1.51589 A37 1.49823 -0.00002 0.00000 -0.00038 -0.00038 1.49785 A38 1.44387 -0.00008 0.00000 -0.00155 -0.00155 1.44232 A39 2.14133 -0.00006 0.00000 0.00218 0.00217 2.14350 A40 0.85043 -0.00004 0.00000 0.00186 0.00187 0.85230 A41 0.85728 -0.00003 0.00000 0.00151 0.00151 0.85878 A42 0.75808 0.00000 0.00000 0.00206 0.00205 0.76013 A43 0.76047 0.00006 0.00000 0.00049 0.00049 0.76096 A44 0.85915 0.00004 0.00000 0.00053 0.00053 0.85968 A45 2.13537 0.00013 0.00000 0.00090 0.00089 2.13626 A46 1.48670 0.00008 0.00000 0.00520 0.00520 1.49190 A47 0.84968 0.00012 0.00000 0.00096 0.00097 0.85065 A48 1.42588 0.00011 0.00000 0.00206 0.00206 1.42794 A49 1.52488 0.00001 0.00000 0.00041 0.00042 1.52530 A50 2.22555 0.00004 0.00000 0.00107 0.00106 2.22661 A51 2.28545 0.00012 0.00000 0.00398 0.00397 2.28942 A52 1.98634 0.00003 0.00000 -0.00137 -0.00136 1.98497 A53 2.07350 -0.00010 0.00000 -0.00060 -0.00060 2.07290 A54 2.07881 -0.00001 0.00000 -0.00026 -0.00028 2.07853 A55 0.93408 0.00004 0.00000 0.00080 0.00080 0.93488 A56 1.03915 0.00004 0.00000 -0.00028 -0.00028 1.03887 A57 1.92199 -0.00008 0.00000 -0.00439 -0.00440 1.91759 A58 1.67818 0.00008 0.00000 -0.00186 -0.00187 1.67631 A59 0.76924 0.00003 0.00000 0.00009 0.00009 0.76933 A60 1.03792 -0.00001 0.00000 0.00030 0.00030 1.03822 A61 0.96004 -0.00002 0.00000 -0.00101 -0.00101 0.95903 A62 1.52905 -0.00008 0.00000 -0.00472 -0.00472 1.52433 A63 1.87131 0.00002 0.00000 -0.00430 -0.00431 1.86700 A64 0.77080 -0.00001 0.00000 -0.00020 -0.00020 0.77060 A65 2.14375 -0.00005 0.00000 -0.00275 -0.00276 2.14099 A66 1.68075 -0.00004 0.00000 -0.00170 -0.00171 1.67905 A67 1.90999 -0.00003 0.00000 -0.00066 -0.00066 1.90932 A68 1.86640 -0.00005 0.00000 -0.00154 -0.00155 1.86485 A69 1.51549 -0.00005 0.00000 -0.00076 -0.00076 1.51473 A70 2.06676 -0.00006 0.00000 -0.00080 -0.00081 2.06594 A71 2.10021 0.00004 0.00000 -0.00073 -0.00075 2.09946 A72 2.06556 -0.00001 0.00000 -0.00129 -0.00129 2.06426 A73 0.84996 -0.00005 0.00000 0.00174 0.00174 0.85171 A74 0.85807 -0.00002 0.00000 0.00150 0.00150 0.85957 A75 2.29024 -0.00009 0.00000 -0.00075 -0.00076 2.28948 A76 0.75813 0.00000 0.00000 0.00189 0.00189 0.76002 A77 2.21561 0.00000 0.00000 0.00556 0.00555 2.22117 A78 1.51583 -0.00002 0.00000 0.00029 0.00030 1.51612 A79 1.43730 -0.00002 0.00000 0.00205 0.00205 1.43934 A80 1.50339 -0.00008 0.00000 -0.00432 -0.00432 1.49906 A81 2.13407 0.00000 0.00000 0.00620 0.00619 2.14026 A82 2.08302 -0.00003 0.00000 -0.00255 -0.00255 2.08047 A83 2.07362 0.00004 0.00000 -0.00068 -0.00071 2.07291 A84 1.98678 0.00002 0.00000 -0.00142 -0.00144 1.98534 D1 2.85958 -0.00001 0.00000 0.00216 0.00217 2.86175 D2 -0.63097 -0.00005 0.00000 -0.00379 -0.00378 -0.63475 D3 -1.40235 -0.00005 0.00000 0.00215 0.00214 -1.40020 D4 -1.76233 -0.00004 0.00000 0.00324 0.00324 -1.75909 D5 0.30325 0.00014 0.00000 0.00601 0.00601 0.30926 D6 3.09588 0.00010 0.00000 0.00006 0.00006 3.09594 D7 2.32450 0.00010 0.00000 0.00600 0.00599 2.33049 D8 1.96452 0.00011 0.00000 0.00708 0.00708 1.97160 D9 -1.63150 0.00008 0.00000 0.00860 0.00861 -1.62289 D10 1.16114 0.00004 0.00000 0.00265 0.00266 1.16380 D11 0.38976 0.00003 0.00000 0.00859 0.00858 0.39834 D12 0.02978 0.00005 0.00000 0.00968 0.00968 0.03946 D13 -2.54043 0.00002 0.00000 -0.00109 -0.00110 -2.54153 D14 -2.99877 0.00001 0.00000 -0.00144 -0.00144 -3.00021 D15 2.00134 0.00000 0.00000 -0.00347 -0.00347 1.99787 D16 -2.13094 0.00000 0.00000 -0.00749 -0.00748 -2.13842 D17 -2.08229 0.00002 0.00000 0.00533 0.00532 -2.07697 D18 -2.54063 0.00001 0.00000 0.00498 0.00498 -2.53565 D19 2.45948 -0.00001 0.00000 0.00295 0.00294 2.46243 D20 -1.67280 0.00000 0.00000 -0.00108 -0.00106 -1.67386 D21 -3.11166 0.00002 0.00000 0.00569 0.00568 -3.10598 D22 2.71319 0.00001 0.00000 0.00534 0.00533 2.71852 D23 1.43012 -0.00001 0.00000 0.00330 0.00330 1.43342 D24 -2.70217 0.00000 0.00000 -0.00072 -0.00071 -2.70287 D25 -2.01420 -0.00010 0.00000 -0.00530 -0.00530 -2.01950 D26 -3.10114 0.00004 0.00000 -0.00160 -0.00159 -3.10273 D27 0.61643 0.00000 0.00000 0.00824 0.00823 0.62466 D28 -1.19137 0.00006 0.00000 0.00761 0.00763 -1.18374 D29 -0.30833 0.00000 0.00000 -0.00753 -0.00753 -0.31586 D30 -2.87396 -0.00005 0.00000 0.00230 0.00230 -2.87166 D31 1.60143 0.00001 0.00000 0.00167 0.00169 1.60313 D32 -2.34198 0.00000 0.00000 -0.00237 -0.00237 -2.34434 D33 1.37559 -0.00005 0.00000 0.00746 0.00746 1.38305 D34 -0.43221 0.00001 0.00000 0.00683 0.00686 -0.42535 D35 -1.98854 0.00001 0.00000 -0.00113 -0.00113 -1.98967 D36 1.72902 -0.00004 0.00000 0.00870 0.00870 1.73771 D37 -0.07878 0.00002 0.00000 0.00807 0.00809 -0.07068 D38 2.45331 0.00004 0.00000 0.00293 0.00293 2.45624 D39 1.42437 0.00003 0.00000 0.00297 0.00297 1.42734 D40 1.99120 0.00005 0.00000 -0.00472 -0.00473 1.98647 D41 -1.68472 0.00008 0.00000 0.00096 0.00097 -1.68375 D42 -2.71366 0.00008 0.00000 0.00099 0.00101 -2.71265 D43 -2.14684 0.00010 0.00000 -0.00670 -0.00669 -2.15353 D44 -2.09066 0.00008 0.00000 0.00612 0.00611 -2.08456 D45 -3.11960 0.00007 0.00000 0.00616 0.00615 -3.11346 D46 -2.55278 0.00009 0.00000 -0.00153 -0.00155 -2.55433 D47 -2.55213 0.00010 0.00000 0.00685 0.00685 -2.54528 D48 2.70212 0.00009 0.00000 0.00689 0.00689 2.70900 D49 -3.01424 0.00011 0.00000 -0.00080 -0.00081 -3.01505 D50 -0.91372 0.00011 0.00000 0.00446 0.00446 -0.90926 D51 2.41694 0.00001 0.00000 0.00084 0.00085 2.41778 D52 -2.41565 -0.00005 0.00000 -0.00078 -0.00078 -2.41643 D53 -3.12517 -0.00001 0.00000 -0.00477 -0.00476 -3.12993 D54 1.68322 -0.00003 0.00000 0.00477 0.00477 1.68799 D55 3.13382 -0.00009 0.00000 0.00315 0.00315 3.13697 D56 2.42430 -0.00005 0.00000 -0.00084 -0.00084 2.42346 D57 3.11969 0.00002 0.00000 0.00724 0.00724 3.12693 D58 -1.71290 -0.00004 0.00000 0.00562 0.00562 -1.70728 D59 -2.42242 0.00000 0.00000 0.00163 0.00163 -2.42078 D60 2.70558 0.00003 0.00000 0.00041 0.00041 2.70599 D61 1.67954 0.00000 0.00000 -0.00068 -0.00068 1.67887 D62 2.18377 -0.00004 0.00000 -0.00879 -0.00878 2.17499 D63 -1.43470 -0.00002 0.00000 0.00035 0.00034 -1.43436 D64 -2.46074 -0.00005 0.00000 -0.00075 -0.00075 -2.46149 D65 -1.95652 -0.00009 0.00000 -0.00886 -0.00885 -1.96537 D66 3.08637 0.00003 0.00000 0.00458 0.00457 3.09094 D67 2.06033 0.00000 0.00000 0.00349 0.00348 2.06381 D68 2.56455 -0.00004 0.00000 -0.00462 -0.00462 2.55993 D69 -2.73768 0.00002 0.00000 0.00483 0.00482 -2.73286 D70 2.51946 -0.00001 0.00000 0.00373 0.00373 2.52319 D71 3.02369 -0.00005 0.00000 -0.00438 -0.00437 3.01932 D72 2.54884 0.00004 0.00000 0.00073 0.00072 2.54956 D73 3.00533 0.00006 0.00000 0.00119 0.00119 3.00652 D74 2.16450 0.00007 0.00000 -0.00222 -0.00221 2.16229 D75 -1.96953 -0.00003 0.00000 -0.00420 -0.00420 -1.97374 D76 3.07640 0.00010 0.00000 0.00833 0.00833 3.08473 D77 -2.75030 0.00011 0.00000 0.00880 0.00880 -2.74150 D78 2.69206 0.00012 0.00000 0.00539 0.00539 2.69746 D79 -1.44197 0.00003 0.00000 0.00341 0.00340 -1.43857 D80 2.05026 0.00007 0.00000 0.00708 0.00708 2.05734 D81 2.50675 0.00008 0.00000 0.00754 0.00755 2.51429 D82 1.66592 0.00009 0.00000 0.00413 0.00414 1.67006 D83 -2.46811 -0.00001 0.00000 0.00215 0.00215 -2.46596 D84 -2.04472 0.00003 0.00000 0.00481 0.00481 -2.03991 D85 -0.89561 -0.00004 0.00000 -0.00026 -0.00025 -0.89586 D86 0.39162 0.00002 0.00000 0.00646 0.00646 0.39808 D87 0.03488 0.00000 0.00000 0.00660 0.00660 0.04148 D88 -1.63515 0.00011 0.00000 0.00868 0.00868 -1.62646 D89 1.16448 0.00001 0.00000 -0.00078 -0.00077 1.16371 D90 -1.39521 -0.00008 0.00000 0.00323 0.00323 -1.39198 D91 -1.75195 -0.00010 0.00000 0.00337 0.00336 -1.74858 D92 2.86121 0.00001 0.00000 0.00545 0.00545 2.86666 D93 -0.62235 -0.00009 0.00000 -0.00401 -0.00400 -0.62635 D94 2.33198 0.00006 0.00000 0.00778 0.00777 2.33975 D95 1.97524 0.00005 0.00000 0.00791 0.00791 1.98315 D96 0.30521 0.00015 0.00000 0.01000 0.00999 0.31520 D97 3.10483 0.00005 0.00000 0.00054 0.00054 3.10538 D98 -0.43298 0.00003 0.00000 0.00691 0.00692 -0.42606 D99 -2.35495 0.00009 0.00000 0.00418 0.00419 -2.35077 D100 1.36326 0.00004 0.00000 0.01337 0.01337 1.37664 D101 -0.08257 0.00006 0.00000 0.00852 0.00852 -0.07405 D102 -2.00454 0.00013 0.00000 0.00579 0.00578 -1.99876 D103 1.71367 0.00007 0.00000 0.01498 0.01497 1.72864 D104 -1.19380 0.00009 0.00000 0.00925 0.00926 -1.18454 D105 -3.11577 0.00015 0.00000 0.00652 0.00652 -3.10925 D106 0.60244 0.00010 0.00000 0.01571 0.01571 0.61815 D107 1.60605 -0.00002 0.00000 -0.00010 -0.00009 1.60596 D108 -0.31592 0.00004 0.00000 -0.00284 -0.00283 -0.31875 D109 -2.88089 -0.00001 0.00000 0.00635 0.00636 -2.87453 Item Value Threshold Converged? Maximum Force 0.000387 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.015604 0.001800 NO RMS Displacement 0.002750 0.001200 NO Predicted change in Energy=-1.388878D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047217 1.548285 -0.280599 2 1 0 -0.133478 1.505129 -1.338506 3 1 0 -0.242085 2.480878 0.171703 4 6 0 1.130692 0.855917 0.246431 5 1 0 1.459492 1.107520 1.239484 6 6 0 1.503201 -0.377111 -0.273298 7 1 0 2.323697 -0.906902 0.178295 8 1 0 1.406940 -0.546336 -1.329593 9 6 0 -1.504415 0.375288 0.261778 10 1 0 -1.414349 0.544949 1.318727 11 1 0 -2.323582 0.904014 -0.193402 12 6 0 -1.129178 -0.860326 -0.251612 13 1 0 -1.452698 -1.121177 -1.243822 14 6 0 -0.048098 -1.544646 0.289149 15 1 0 0.245817 -2.485888 -0.141213 16 1 0 0.129396 -1.478123 1.346571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074095 0.000000 3 H 1.076105 1.801280 0.000000 4 C 1.389623 2.128761 2.128519 0.000000 5 H 2.121190 3.056416 2.433440 1.075903 0.000000 6 C 2.413937 2.712234 3.378187 1.388971 2.120035 7 H 3.379481 3.762484 4.249745 2.129656 2.435337 8 H 2.708629 2.565439 3.759946 2.127552 3.055840 9 C 2.019321 2.391008 2.456644 2.678624 3.205747 10 H 2.387614 3.102171 2.537260 2.779164 2.929459 11 H 2.458328 2.543454 2.636747 3.482496 4.050460 12 C 2.680700 2.787138 3.482782 2.881067 3.577289 13 H 3.209917 2.940543 4.055132 3.578220 4.428854 14 C 3.146414 3.457988 4.031906 2.674711 3.195301 15 H 4.041463 4.183969 5.000473 3.478640 4.036324 16 H 3.437090 4.022256 4.146324 2.767788 2.909669 6 7 8 9 10 6 C 0.000000 7 H 1.076024 0.000000 8 H 1.074087 1.801160 0.000000 9 C 3.146135 4.037997 3.443522 0.000000 10 H 3.449179 4.169106 4.020470 1.074261 0.000000 11 H 4.036327 5.001478 4.160678 1.076000 1.800602 12 C 2.676450 3.479847 2.773541 1.389645 2.126519 13 H 3.198889 4.040976 2.918104 2.123421 3.056813 14 C 2.021389 2.458540 2.394595 2.409929 2.700570 15 H 2.458739 2.629232 2.553883 3.378172 3.751473 16 H 2.392393 2.550709 3.108409 2.698379 2.544945 11 12 13 14 15 11 H 0.000000 12 C 2.131404 0.000000 13 H 2.441970 1.075728 0.000000 14 C 3.377369 1.389047 2.121845 0.000000 15 H 4.253936 2.131960 2.441954 1.075888 0.000000 16 H 3.750093 2.125999 3.056235 1.074277 1.800735 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 -0.979326 1.206654 0.251688 2 1 0 -0.830423 1.289062 1.312215 3 1 0 -1.303666 2.121117 -0.213674 4 6 0 -1.413133 -0.003686 -0.275512 5 1 0 -1.807278 -0.009184 -1.276605 6 6 0 -0.974789 -1.207259 0.261617 7 1 0 -1.298948 -2.128559 -0.189996 8 1 0 -0.816886 -1.276323 1.321787 9 6 0 0.976211 1.206894 -0.251833 10 1 0 0.822991 1.280047 -1.312591 11 1 0 1.299885 2.126568 0.203371 12 6 0 1.414072 -0.000432 0.278974 13 1 0 1.809620 -0.005499 1.279327 14 6 0 0.977581 -1.203012 -0.262069 15 1 0 1.303913 -2.127310 0.181458 16 1 0 0.817092 -1.264872 -1.322488 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5924678 4.0309504 2.4707564 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 231.7427178957 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) = -231.619306879 A.U. after 11 cycles Convg = 0.2019D-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 -0.000189011 -0.000020500 -0.000037725 2 1 0.000057475 -0.000189124 -0.000117354 3 1 -0.000053422 0.000051816 -0.000204546 4 6 0.000014940 -0.000142760 0.000136050 5 1 -0.000122664 -0.000015880 0.000045041 6 6 0.000257702 0.000257863 -0.000053730 7 1 -0.000051495 -0.000033518 0.000040985 8 1 -0.000153632 -0.000062556 -0.000077219 9 6 0.000025221 0.000358487 0.000321154 10 1 -0.000131616 -0.000113380 0.000055319 11 1 0.000094324 -0.000015032 -0.000188707 12 6 0.000334678 0.000052478 0.000302225 13 1 -0.000001787 0.000137129 -0.000043753 14 6 -0.000078791 -0.000253235 0.000171796 15 1 -0.000031545 0.000069599 -0.000318472 16 1 0.000029625 -0.000081388 -0.000031063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358487 RMS 0.000152863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000105591 RMS 0.000032457 Search for a saddle point. Step number 21 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 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00732 0.00468 0.01630 0.02334 0.02684 Eigenvalues --- 0.03252 0.03424 0.03687 0.03740 0.04149 Eigenvalues --- 0.04351 0.04420 0.04464 0.04757 0.04877 Eigenvalues --- 0.05534 0.05586 0.05677 0.05970 0.06198 Eigenvalues --- 0.06691 0.06739 0.07190 0.08991 0.09463 Eigenvalues --- 0.09806 0.09929 0.11131 0.25191 0.25433 Eigenvalues --- 0.25877 0.26317 0.27129 0.27540 0.28348 Eigenvalues --- 0.28437 0.31493 0.32497 0.32737 0.32946 Eigenvalues --- 0.36525 0.36525 Eigenvectors required to have negative eigenvalues: R21 R22 D106 R4 D100 1 -0.27834 -0.21549 0.20970 0.20634 0.19544 R24 D103 D109 R6 R10 1 -0.19483 0.18923 0.17520 0.14760 0.14267 RFO step: Lambda0=1.931138178D-07 Lambda=-1.02144307D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00139797 RMS(Int)= 0.00000300 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02974 0.00000 0.00000 0.00010 0.00010 2.02985 R2 2.03354 0.00002 0.00000 -0.00006 -0.00006 2.03348 R3 2.62601 0.00011 0.00000 0.00024 0.00025 2.62625 R4 3.81596 -0.00005 0.00000 -0.00327 -0.00327 3.81270 R5 4.51194 0.00005 0.00000 -0.00133 -0.00133 4.51061 R6 4.64557 -0.00006 0.00000 -0.00235 -0.00235 4.64322 R7 5.06579 -0.00004 0.00000 -0.00422 -0.00422 5.06157 R8 4.51835 0.00003 0.00000 -0.00098 -0.00098 4.51737 R9 5.26693 -0.00004 0.00000 -0.00607 -0.00607 5.26086 R10 4.64238 -0.00004 0.00000 -0.00278 -0.00278 4.63960 R11 2.03316 0.00000 0.00000 -0.00004 -0.00004 2.03312 R12 2.62477 -0.00001 0.00000 0.00005 0.00005 2.62482 R13 5.06187 -0.00001 0.00000 -0.00314 -0.00314 5.05873 R14 5.25186 0.00004 0.00000 -0.00384 -0.00385 5.24801 R15 5.44443 -0.00008 0.00000 -0.00221 -0.00221 5.44222 R16 5.05447 0.00000 0.00000 -0.00010 -0.00010 5.05437 R17 5.23036 0.00002 0.00000 0.00370 0.00370 5.23406 R18 2.03339 0.00000 0.00000 -0.00004 -0.00004 2.03335 R19 2.02973 0.00004 0.00000 0.00010 0.00010 2.02983 R20 5.05776 -0.00004 0.00000 -0.00158 -0.00158 5.05618 R21 3.81987 0.00003 0.00000 -0.00211 -0.00211 3.81776 R22 4.64634 0.00002 0.00000 -0.00279 -0.00279 4.64356 R23 4.52097 0.00003 0.00000 -0.00130 -0.00130 4.51967 R24 4.64597 -0.00001 0.00000 -0.00223 -0.00223 4.64374 R25 5.24123 -0.00004 0.00000 -0.00073 -0.00073 5.24051 R26 4.52513 0.00002 0.00000 -0.00272 -0.00272 4.52241 R27 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R28 2.03334 0.00002 0.00000 0.00000 0.00000 2.03334 R29 2.62605 0.00008 0.00000 0.00018 0.00019 2.62623 R30 2.03283 0.00001 0.00000 0.00009 0.00009 2.03292 R31 2.62492 -0.00004 0.00000 -0.00001 -0.00001 2.62491 R32 2.03313 0.00002 0.00000 0.00005 0.00005 2.03319 R33 2.03009 0.00002 0.00000 -0.00006 -0.00006 2.03003 A1 1.98621 0.00003 0.00000 -0.00012 -0.00012 1.98609 A2 2.07681 -0.00007 0.00000 -0.00129 -0.00129 2.07552 A3 2.14109 0.00004 0.00000 0.00146 0.00146 2.14255 A4 1.43252 0.00004 0.00000 0.00196 0.00196 1.43448 A5 2.07373 0.00003 0.00000 0.00086 0.00086 2.07459 A6 1.48877 0.00002 0.00000 0.00128 0.00128 1.49005 A7 1.52373 -0.00001 0.00000 -0.00099 -0.00099 1.52274 A8 2.28650 0.00002 0.00000 0.00088 0.00088 2.28738 A9 2.22421 -0.00001 0.00000 0.00000 -0.00001 2.22420 A10 0.76086 0.00002 0.00000 0.00039 0.00039 0.76126 A11 0.85866 0.00000 0.00000 0.00074 0.00074 0.85941 A12 0.85121 0.00003 0.00000 0.00046 0.00046 0.85167 A13 2.06215 -0.00001 0.00000 0.00051 0.00051 2.06265 A14 2.10539 0.00000 0.00000 -0.00137 -0.00137 2.10403 A15 1.68063 0.00001 0.00000 -0.00070 -0.00070 1.67993 A16 1.86381 0.00002 0.00000 0.00055 0.00054 1.86436 A17 2.06123 0.00001 0.00000 0.00061 0.00061 2.06183 A18 1.91486 -0.00003 0.00000 -0.00156 -0.00156 1.91329 A19 1.52068 -0.00002 0.00000 -0.00183 -0.00183 1.51885 A20 2.13954 -0.00001 0.00000 -0.00084 -0.00084 2.13870 A21 1.90692 0.00000 0.00000 0.00040 0.00040 1.90731 A22 1.51165 0.00000 0.00000 0.00054 0.00054 1.51219 A23 1.67769 0.00003 0.00000 0.00041 0.00041 1.67810 A24 1.86569 0.00002 0.00000 0.00043 0.00043 1.86612 A25 0.93392 0.00002 0.00000 0.00066 0.00066 0.93458 A26 1.03622 0.00003 0.00000 0.00095 0.00095 1.03717 A27 0.76949 0.00001 0.00000 0.00056 0.00056 0.77005 A28 1.03541 0.00001 0.00000 0.00111 0.00112 1.03652 A29 0.95328 0.00002 0.00000 0.00152 0.00152 0.95480 A30 0.77074 0.00000 0.00000 0.00011 0.00011 0.77084 A31 2.07664 0.00001 0.00000 0.00063 0.00063 2.07727 A32 2.07580 0.00001 0.00000 -0.00063 -0.00063 2.07517 A33 2.21946 -0.00001 0.00000 0.00117 0.00116 2.22062 A34 1.98614 0.00001 0.00000 -0.00015 -0.00015 1.98598 A35 2.28853 -0.00002 0.00000 -0.00004 -0.00004 2.28849 A36 1.51589 -0.00001 0.00000 0.00073 0.00073 1.51662 A37 1.49785 -0.00003 0.00000 -0.00116 -0.00116 1.49669 A38 1.44232 -0.00004 0.00000 -0.00188 -0.00188 1.44044 A39 2.14350 -0.00002 0.00000 -0.00059 -0.00059 2.14290 A40 0.85230 0.00000 0.00000 0.00009 0.00009 0.85239 A41 0.85878 0.00000 0.00000 0.00047 0.00047 0.85926 A42 0.76013 0.00001 0.00000 0.00050 0.00050 0.76063 A43 0.76096 0.00001 0.00000 0.00032 0.00032 0.76127 A44 0.85968 0.00000 0.00000 0.00018 0.00018 0.85986 A45 2.13626 0.00006 0.00000 0.00128 0.00128 2.13753 A46 1.49190 0.00000 0.00000 0.00137 0.00137 1.49327 A47 0.85065 0.00004 0.00000 0.00083 0.00083 0.85147 A48 1.42794 0.00007 0.00000 0.00193 0.00193 1.42987 A49 1.52530 -0.00002 0.00000 -0.00079 -0.00079 1.52451 A50 2.22661 -0.00002 0.00000 -0.00043 -0.00043 2.22617 A51 2.28942 0.00001 0.00000 0.00087 0.00087 2.29029 A52 1.98497 0.00004 0.00000 0.00026 0.00026 1.98523 A53 2.07290 -0.00004 0.00000 0.00037 0.00037 2.07327 A54 2.07853 0.00000 0.00000 -0.00086 -0.00086 2.07768 A55 0.93488 0.00003 0.00000 0.00024 0.00024 0.93512 A56 1.03887 0.00002 0.00000 -0.00026 -0.00026 1.03861 A57 1.91759 -0.00005 0.00000 -0.00219 -0.00219 1.91540 A58 1.67631 0.00006 0.00000 0.00103 0.00103 1.67733 A59 0.76933 0.00001 0.00000 0.00036 0.00036 0.76968 A60 1.03822 0.00000 0.00000 -0.00030 -0.00030 1.03792 A61 0.95903 -0.00001 0.00000 -0.00112 -0.00112 0.95791 A62 1.52433 -0.00005 0.00000 -0.00259 -0.00259 1.52174 A63 1.86700 0.00003 0.00000 -0.00032 -0.00032 1.86668 A64 0.77060 0.00002 0.00000 0.00011 0.00011 0.77072 A65 2.14099 -0.00003 0.00000 -0.00082 -0.00082 2.14017 A66 1.67905 0.00003 0.00000 -0.00025 -0.00026 1.67879 A67 1.90932 -0.00002 0.00000 -0.00007 -0.00007 1.90926 A68 1.86485 0.00003 0.00000 -0.00019 -0.00019 1.86466 A69 1.51473 -0.00003 0.00000 -0.00018 -0.00019 1.51454 A70 2.06594 -0.00004 0.00000 -0.00094 -0.00094 2.06500 A71 2.09946 0.00006 0.00000 0.00104 0.00104 2.10050 A72 2.06426 -0.00001 0.00000 -0.00057 -0.00057 2.06369 A73 0.85171 0.00000 0.00000 0.00035 0.00035 0.85205 A74 0.85957 0.00001 0.00000 0.00006 0.00006 0.85964 A75 2.28948 -0.00001 0.00000 -0.00070 -0.00070 2.28878 A76 0.76002 0.00001 0.00000 0.00040 0.00040 0.76042 A77 2.22117 -0.00002 0.00000 0.00034 0.00034 2.22150 A78 1.51612 0.00000 0.00000 0.00044 0.00044 1.51657 A79 1.43934 -0.00001 0.00000 -0.00070 -0.00070 1.43865 A80 1.49906 -0.00003 0.00000 -0.00195 -0.00194 1.49712 A81 2.14026 0.00000 0.00000 0.00053 0.00053 2.14079 A82 2.08047 -0.00001 0.00000 -0.00117 -0.00117 2.07930 A83 2.07291 0.00001 0.00000 0.00074 0.00075 2.07365 A84 1.98534 0.00003 0.00000 0.00050 0.00050 1.98583 D1 2.86175 0.00002 0.00000 0.00212 0.00212 2.86387 D2 -0.63475 0.00004 0.00000 0.00146 0.00146 -0.63329 D3 -1.40020 0.00002 0.00000 0.00233 0.00233 -1.39787 D4 -1.75909 0.00002 0.00000 0.00325 0.00325 -1.75584 D5 0.30926 0.00003 0.00000 0.00317 0.00317 0.31243 D6 3.09594 0.00004 0.00000 0.00251 0.00251 3.09845 D7 2.33049 0.00002 0.00000 0.00338 0.00338 2.33387 D8 1.97160 0.00003 0.00000 0.00429 0.00430 1.97590 D9 -1.62289 0.00002 0.00000 0.00381 0.00381 -1.61908 D10 1.16380 0.00003 0.00000 0.00315 0.00315 1.16695 D11 0.39834 0.00002 0.00000 0.00402 0.00402 0.40237 D12 0.03946 0.00002 0.00000 0.00494 0.00494 0.04439 D13 -2.54153 -0.00003 0.00000 -0.00286 -0.00286 -2.54439 D14 -3.00021 -0.00003 0.00000 -0.00315 -0.00315 -3.00336 D15 1.99787 -0.00004 0.00000 -0.00434 -0.00434 1.99353 D16 -2.13842 -0.00004 0.00000 -0.00526 -0.00526 -2.14369 D17 -2.07697 0.00000 0.00000 0.00161 0.00161 -2.07536 D18 -2.53565 -0.00001 0.00000 0.00133 0.00133 -2.53433 D19 2.46243 -0.00002 0.00000 0.00013 0.00013 2.46256 D20 -1.67386 -0.00002 0.00000 -0.00079 -0.00079 -1.67465 D21 -3.10598 -0.00001 0.00000 0.00165 0.00165 -3.10433 D22 2.71852 -0.00002 0.00000 0.00137 0.00137 2.71989 D23 1.43342 -0.00002 0.00000 0.00017 0.00017 1.43359 D24 -2.70287 -0.00003 0.00000 -0.00075 -0.00075 -2.70362 D25 -2.01950 -0.00004 0.00000 -0.00324 -0.00324 -2.02273 D26 -3.10273 0.00001 0.00000 -0.00032 -0.00032 -3.10305 D27 0.62466 -0.00005 0.00000 0.00000 0.00000 0.62465 D28 -1.18374 0.00001 0.00000 0.00244 0.00245 -1.18130 D29 -0.31586 0.00002 0.00000 -0.00100 -0.00100 -0.31686 D30 -2.87166 -0.00004 0.00000 -0.00068 -0.00068 -2.87234 D31 1.60313 0.00002 0.00000 0.00177 0.00177 1.60489 D32 -2.34434 0.00002 0.00000 0.00038 0.00038 -2.34397 D33 1.38305 -0.00003 0.00000 0.00069 0.00069 1.38374 D34 -0.42535 0.00002 0.00000 0.00314 0.00314 -0.42221 D35 -1.98967 0.00002 0.00000 0.00072 0.00072 -1.98895 D36 1.73771 -0.00003 0.00000 0.00104 0.00104 1.73875 D37 -0.07068 0.00002 0.00000 0.00348 0.00349 -0.06720 D38 2.45624 0.00002 0.00000 0.00238 0.00238 2.45862 D39 1.42734 0.00002 0.00000 0.00241 0.00241 1.42975 D40 1.98647 0.00004 0.00000 -0.00036 -0.00036 1.98610 D41 -1.68375 0.00005 0.00000 0.00270 0.00270 -1.68105 D42 -2.71265 0.00005 0.00000 0.00274 0.00274 -2.70992 D43 -2.15353 0.00006 0.00000 -0.00004 -0.00004 -2.15357 D44 -2.08456 0.00005 0.00000 0.00411 0.00411 -2.08045 D45 -3.11346 0.00005 0.00000 0.00415 0.00414 -3.10931 D46 -2.55433 0.00006 0.00000 0.00137 0.00137 -2.55296 D47 -2.54528 0.00005 0.00000 0.00472 0.00472 -2.54056 D48 2.70900 0.00005 0.00000 0.00476 0.00476 2.71376 D49 -3.01505 0.00007 0.00000 0.00198 0.00198 -3.01308 D50 -0.90926 0.00004 0.00000 0.00222 0.00222 -0.90704 D51 2.41778 0.00001 0.00000 0.00109 0.00109 2.41887 D52 -2.41643 -0.00003 0.00000 -0.00124 -0.00124 -2.41767 D53 -3.12993 -0.00004 0.00000 -0.00291 -0.00291 -3.13284 D54 1.68799 0.00002 0.00000 0.00269 0.00269 1.69068 D55 3.13697 -0.00002 0.00000 0.00036 0.00036 3.13733 D56 2.42346 -0.00003 0.00000 -0.00131 -0.00131 2.42216 D57 3.12693 0.00004 0.00000 0.00466 0.00466 3.13159 D58 -1.70728 0.00000 0.00000 0.00233 0.00233 -1.70495 D59 -2.42078 0.00000 0.00000 0.00066 0.00067 -2.42012 D60 2.70599 -0.00001 0.00000 -0.00106 -0.00106 2.70493 D61 1.67887 -0.00002 0.00000 -0.00143 -0.00143 1.67744 D62 2.17499 -0.00007 0.00000 -0.00596 -0.00596 2.16903 D63 -1.43436 -0.00002 0.00000 -0.00069 -0.00069 -1.43506 D64 -2.46149 -0.00003 0.00000 -0.00106 -0.00106 -2.46255 D65 -1.96537 -0.00008 0.00000 -0.00559 -0.00559 -1.97096 D66 3.09094 0.00001 0.00000 0.00141 0.00141 3.09235 D67 2.06381 0.00000 0.00000 0.00104 0.00104 2.06485 D68 2.55993 -0.00005 0.00000 -0.00349 -0.00349 2.55644 D69 -2.73286 0.00000 0.00000 0.00134 0.00134 -2.73153 D70 2.52319 -0.00001 0.00000 0.00097 0.00097 2.52416 D71 3.01932 -0.00006 0.00000 -0.00356 -0.00356 3.01575 D72 2.54956 0.00002 0.00000 0.00133 0.00133 2.55089 D73 3.00652 0.00002 0.00000 0.00208 0.00208 3.00860 D74 2.16229 0.00002 0.00000 -0.00013 -0.00013 2.16216 D75 -1.97374 -0.00003 0.00000 -0.00134 -0.00134 -1.97507 D76 3.08473 0.00005 0.00000 0.00426 0.00426 3.08899 D77 -2.74150 0.00006 0.00000 0.00501 0.00501 -2.73649 D78 2.69746 0.00005 0.00000 0.00280 0.00280 2.70026 D79 -1.43857 0.00001 0.00000 0.00159 0.00159 -1.43698 D80 2.05734 0.00004 0.00000 0.00384 0.00384 2.06117 D81 2.51429 0.00005 0.00000 0.00458 0.00458 2.51888 D82 1.67006 0.00004 0.00000 0.00237 0.00238 1.67244 D83 -2.46596 0.00000 0.00000 0.00117 0.00117 -2.46479 D84 -2.03991 0.00002 0.00000 0.00273 0.00273 -2.03719 D85 -0.89586 -0.00003 0.00000 -0.00135 -0.00134 -0.89721 D86 0.39808 0.00002 0.00000 0.00370 0.00370 0.40178 D87 0.04148 0.00000 0.00000 0.00364 0.00364 0.04512 D88 -1.62646 0.00004 0.00000 0.00431 0.00431 -1.62216 D89 1.16371 0.00004 0.00000 0.00268 0.00267 1.16638 D90 -1.39198 -0.00003 0.00000 0.00087 0.00087 -1.39112 D91 -1.74858 -0.00004 0.00000 0.00081 0.00081 -1.74778 D92 2.86666 0.00000 0.00000 0.00147 0.00147 2.86813 D93 -0.62635 0.00000 0.00000 -0.00016 -0.00016 -0.62651 D94 2.33975 -0.00003 0.00000 0.00119 0.00119 2.34094 D95 1.98315 -0.00005 0.00000 0.00113 0.00113 1.98428 D96 0.31520 -0.00001 0.00000 0.00180 0.00180 0.31701 D97 3.10538 -0.00001 0.00000 0.00017 0.00017 3.10555 D98 -0.42606 0.00003 0.00000 0.00331 0.00331 -0.42274 D99 -2.35077 0.00005 0.00000 0.00353 0.00353 -2.34724 D100 1.37664 0.00000 0.00000 0.00322 0.00323 1.37986 D101 -0.07405 0.00005 0.00000 0.00462 0.00462 -0.06943 D102 -1.99876 0.00008 0.00000 0.00483 0.00483 -1.99392 D103 1.72864 0.00002 0.00000 0.00453 0.00453 1.73318 D104 -1.18454 0.00001 0.00000 0.00284 0.00284 -1.18170 D105 -3.10925 0.00003 0.00000 0.00305 0.00305 -3.10620 D106 0.61815 -0.00002 0.00000 0.00275 0.00275 0.62090 D107 1.60596 0.00000 0.00000 0.00114 0.00114 1.60710 D108 -0.31875 0.00002 0.00000 0.00135 0.00135 -0.31740 D109 -2.87453 -0.00003 0.00000 0.00105 0.00105 -2.87348 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008601 0.001800 NO RMS Displacement 0.001398 0.001200 NO Predicted change in Energy=-5.014723D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046510 1.547184 -0.281730 2 1 0 -0.132519 1.500855 -1.339840 3 1 0 -0.243360 2.481213 0.167151 4 6 0 1.130005 0.856207 0.247426 5 1 0 1.457345 1.108302 1.240812 6 6 0 1.502788 -0.376968 -0.271826 7 1 0 2.323069 -0.907066 0.179745 8 1 0 1.406938 -0.545785 -1.328278 9 6 0 -1.503546 0.376324 0.263329 10 1 0 -1.412755 0.546256 1.320156 11 1 0 -2.323291 0.904386 -0.191577 12 6 0 -1.128887 -0.859400 -0.250487 13 1 0 -1.452568 -1.118672 -1.243108 14 6 0 -0.047583 -1.544918 0.288293 15 1 0 0.245841 -2.484653 -0.145755 16 1 0 0.130579 -1.481794 1.345782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074149 0.000000 3 H 1.076071 1.801225 0.000000 4 C 1.389754 2.128134 2.129136 0.000000 5 H 2.121604 3.056392 2.435165 1.075881 0.000000 6 C 2.413131 2.709447 3.378007 1.388996 2.120416 7 H 3.379205 3.759939 4.250548 2.130050 2.436606 8 H 2.706760 2.561016 3.757993 2.127232 3.055940 9 C 2.017592 2.390489 2.455173 2.676962 3.202833 10 H 2.386912 3.102554 2.537905 2.777129 2.925690 11 H 2.457087 2.544360 2.634612 3.481421 4.048027 12 C 2.678466 2.783926 3.481131 2.879898 3.575530 13 H 3.205974 2.934929 4.050948 3.576523 4.426834 14 C 3.145612 3.454674 4.032708 2.674656 3.195571 15 H 4.039051 4.177712 4.999705 3.478172 4.037281 16 H 3.439559 4.022186 4.151436 2.769744 2.912030 6 7 8 9 10 6 C 0.000000 7 H 1.076003 0.000000 8 H 1.074140 1.801098 0.000000 9 C 3.145136 4.036961 3.443024 0.000000 10 H 3.447773 4.167621 4.019630 1.074245 0.000000 11 H 4.035738 5.000790 4.160492 1.075998 1.800741 12 C 2.675614 3.478990 2.773157 1.389743 2.126821 13 H 3.198068 4.040386 2.917572 2.122960 3.056778 14 C 2.020270 2.457362 2.393157 2.410731 2.702119 15 H 2.457264 2.628613 2.550630 3.378297 3.753165 16 H 2.391705 2.548914 3.107378 2.700865 2.548632 11 12 13 14 15 11 H 0.000000 12 C 2.130964 0.000000 13 H 2.440622 1.075773 0.000000 14 C 3.377604 1.389043 2.121523 0.000000 15 H 4.253013 2.131266 2.440221 1.075917 0.000000 16 H 3.752173 2.126430 3.056233 1.074248 1.801026 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 -0.979119 1.205284 0.253108 2 1 0 -0.829748 1.284320 1.313880 3 1 0 -1.304707 2.120967 -0.208895 4 6 0 -1.412675 -0.004364 -0.276228 5 1 0 -1.805896 -0.008956 -1.277665 6 6 0 -0.973444 -1.207829 0.260481 7 1 0 -1.296433 -2.129535 -0.191092 8 1 0 -0.816110 -1.276650 1.320804 9 6 0 0.973948 1.207917 -0.253054 10 1 0 0.819973 1.280686 -1.313714 11 1 0 1.297676 2.127702 0.201882 12 6 0 1.413337 0.001249 0.278243 13 1 0 1.808004 -0.002092 1.279000 14 6 0 0.978413 -1.202797 -0.260787 15 1 0 1.304923 -2.125277 0.186447 16 1 0 0.819555 -1.267935 -1.321225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5923985 4.0350631 2.4723682 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 231.7859532162 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) = -231.619314928 A.U. after 10 cycles Convg = 0.3637D-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 -0.000178079 0.000000245 -0.000054944 2 1 0.000022816 -0.000112426 -0.000094317 3 1 -0.000033664 0.000049891 -0.000138059 4 6 0.000075955 -0.000206798 0.000073624 5 1 -0.000082862 0.000011084 0.000023596 6 6 0.000371188 0.000374767 -0.000112739 7 1 -0.000039935 -0.000009231 0.000077327 8 1 -0.000101654 -0.000052858 -0.000054449 9 6 0.000072756 0.000305525 0.000258717 10 1 -0.000167048 -0.000133490 0.000076459 11 1 0.000080960 0.000029968 -0.000145072 12 6 0.000282252 -0.000068785 0.000220382 13 1 -0.000023290 0.000100830 -0.000017909 14 6 -0.000272078 -0.000257734 0.000105043 15 1 -0.000030597 0.000028078 -0.000199125 16 1 0.000023280 -0.000059066 -0.000018535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374767 RMS 0.000147376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000106176 RMS 0.000028031 Search for a saddle point. Step number 22 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 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00585 0.00365 0.01112 0.02338 0.02683 Eigenvalues --- 0.03239 0.03410 0.03685 0.03716 0.04147 Eigenvalues --- 0.04344 0.04403 0.04452 0.04749 0.04852 Eigenvalues --- 0.05533 0.05585 0.05665 0.05967 0.06197 Eigenvalues --- 0.06676 0.06741 0.07189 0.08990 0.09459 Eigenvalues --- 0.09802 0.09930 0.11113 0.25185 0.25421 Eigenvalues --- 0.25849 0.26312 0.27123 0.27525 0.28341 Eigenvalues --- 0.28433 0.31488 0.32441 0.32705 0.32939 Eigenvalues --- 0.36525 0.36525 Eigenvectors required to have negative eigenvalues: R21 R4 R22 D106 R24 1 0.24818 -0.24020 0.18005 -0.17327 0.17106 R10 R6 R7 D109 D100 1 -0.16871 -0.16783 -0.16622 -0.16023 -0.15756 RFO step: Lambda0=3.687964154D-06 Lambda=-1.11075870D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00213396 RMS(Int)= 0.00000848 Iteration 2 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02985 0.00001 0.00000 0.00006 0.00007 2.02992 R2 2.03348 0.00003 0.00000 -0.00003 -0.00004 2.03344 R3 2.62625 0.00011 0.00000 -0.00114 -0.00114 2.62512 R4 3.81270 -0.00004 0.00000 0.00465 0.00466 3.81735 R5 4.51061 0.00006 0.00000 0.00525 0.00525 4.51586 R6 4.64322 -0.00006 0.00000 0.00194 0.00194 4.64516 R7 5.06157 -0.00002 0.00000 0.00030 0.00030 5.06187 R8 4.51737 0.00002 0.00000 0.00266 0.00267 4.52004 R9 5.26086 -0.00001 0.00000 -0.00412 -0.00412 5.25674 R10 4.63960 -0.00003 0.00000 0.00251 0.00251 4.64211 R11 2.03312 0.00000 0.00000 -0.00006 -0.00006 2.03306 R12 2.62482 -0.00006 0.00000 0.00115 0.00116 2.62598 R13 5.05873 0.00000 0.00000 -0.00015 -0.00015 5.05858 R14 5.24801 0.00006 0.00000 0.00120 0.00120 5.24921 R15 5.44222 -0.00005 0.00000 -0.00210 -0.00211 5.44011 R16 5.05437 0.00001 0.00000 -0.00129 -0.00129 5.05307 R17 5.23406 0.00001 0.00000 0.00895 0.00895 5.24301 R18 2.03335 -0.00001 0.00000 0.00001 0.00001 2.03336 R19 2.02983 0.00003 0.00000 0.00028 0.00028 2.03011 R20 5.05618 -0.00001 0.00000 -0.00179 -0.00179 5.05438 R21 3.81776 0.00008 0.00000 -0.00634 -0.00635 3.81141 R22 4.64356 0.00006 0.00000 -0.00545 -0.00544 4.63811 R23 4.51967 0.00005 0.00000 -0.00153 -0.00154 4.51813 R24 4.64374 0.00003 0.00000 -0.00533 -0.00533 4.63841 R25 5.24051 -0.00002 0.00000 0.00247 0.00247 5.24297 R26 4.52241 0.00004 0.00000 -0.00454 -0.00453 4.51788 R27 2.03003 -0.00001 0.00000 -0.00008 -0.00008 2.02995 R28 2.03334 0.00004 0.00000 0.00012 0.00012 2.03346 R29 2.62623 0.00009 0.00000 -0.00094 -0.00094 2.62530 R30 2.03292 0.00000 0.00000 0.00015 0.00015 2.03306 R31 2.62491 -0.00007 0.00000 0.00134 0.00135 2.62626 R32 2.03319 0.00000 0.00000 0.00028 0.00028 2.03347 R33 2.03003 0.00001 0.00000 0.00001 0.00002 2.03006 A1 1.98609 0.00002 0.00000 0.00114 0.00114 1.98723 A2 2.07552 -0.00005 0.00000 -0.00055 -0.00055 2.07497 A3 2.14255 0.00002 0.00000 -0.00145 -0.00145 2.14111 A4 1.43448 0.00003 0.00000 -0.00081 -0.00081 1.43367 A5 2.07459 0.00003 0.00000 0.00148 0.00148 2.07607 A6 1.49005 0.00002 0.00000 -0.00044 -0.00044 1.48961 A7 1.52274 -0.00001 0.00000 -0.00066 -0.00066 1.52208 A8 2.28738 0.00002 0.00000 -0.00099 -0.00099 2.28639 A9 2.22420 0.00000 0.00000 -0.00182 -0.00182 2.22238 A10 0.76126 0.00001 0.00000 -0.00029 -0.00029 0.76097 A11 0.85941 0.00000 0.00000 -0.00002 -0.00002 0.85938 A12 0.85167 0.00003 0.00000 -0.00085 -0.00085 0.85082 A13 2.06265 -0.00001 0.00000 0.00055 0.00055 2.06320 A14 2.10403 0.00001 0.00000 -0.00098 -0.00098 2.10305 A15 1.67993 0.00000 0.00000 0.00135 0.00135 1.68127 A16 1.86436 0.00001 0.00000 0.00338 0.00337 1.86773 A17 2.06183 0.00001 0.00000 0.00071 0.00071 2.06254 A18 1.91329 -0.00002 0.00000 -0.00158 -0.00158 1.91171 A19 1.51885 -0.00001 0.00000 -0.00153 -0.00153 1.51731 A20 2.13870 -0.00001 0.00000 -0.00130 -0.00130 2.13740 A21 1.90731 0.00000 0.00000 0.00076 0.00076 1.90808 A22 1.51219 0.00000 0.00000 0.00113 0.00113 1.51332 A23 1.67810 0.00004 0.00000 -0.00005 -0.00005 1.67805 A24 1.86612 0.00002 0.00000 0.00069 0.00069 1.86681 A25 0.93458 0.00001 0.00000 0.00118 0.00118 0.93576 A26 1.03717 0.00002 0.00000 0.00191 0.00190 1.03907 A27 0.77005 0.00000 0.00000 0.00043 0.00043 0.77048 A28 1.03652 0.00000 0.00000 0.00258 0.00258 1.03910 A29 0.95480 0.00001 0.00000 0.00388 0.00388 0.95867 A30 0.77084 0.00000 0.00000 0.00011 0.00011 0.77095 A31 2.07727 0.00001 0.00000 -0.00059 -0.00059 2.07669 A32 2.07517 0.00002 0.00000 -0.00127 -0.00127 2.07391 A33 2.22062 -0.00002 0.00000 0.00226 0.00224 2.22287 A34 1.98598 0.00001 0.00000 0.00040 0.00039 1.98638 A35 2.28849 -0.00003 0.00000 0.00049 0.00048 2.28897 A36 1.51662 0.00000 0.00000 0.00262 0.00263 1.51925 A37 1.49669 -0.00002 0.00000 -0.00227 -0.00226 1.49443 A38 1.44044 -0.00004 0.00000 -0.00230 -0.00230 1.43814 A39 2.14290 -0.00003 0.00000 0.00022 0.00021 2.14311 A40 0.85239 -0.00002 0.00000 0.00001 0.00001 0.85239 A41 0.85926 -0.00001 0.00000 0.00093 0.00094 0.86020 A42 0.76063 0.00000 0.00000 0.00075 0.00075 0.76138 A43 0.76127 0.00001 0.00000 -0.00015 -0.00015 0.76113 A44 0.85986 0.00001 0.00000 -0.00054 -0.00054 0.85931 A45 2.13753 0.00006 0.00000 0.00052 0.00052 2.13805 A46 1.49327 -0.00001 0.00000 -0.00118 -0.00118 1.49208 A47 0.85147 0.00004 0.00000 -0.00002 -0.00001 0.85146 A48 1.42987 0.00007 0.00000 0.00085 0.00085 1.43072 A49 1.52451 -0.00003 0.00000 -0.00096 -0.00097 1.52355 A50 2.22617 -0.00001 0.00000 -0.00170 -0.00171 2.22447 A51 2.29029 0.00000 0.00000 -0.00147 -0.00148 2.28881 A52 1.98523 0.00003 0.00000 0.00117 0.00117 1.98640 A53 2.07327 -0.00005 0.00000 0.00218 0.00219 2.07546 A54 2.07768 0.00001 0.00000 -0.00191 -0.00191 2.07576 A55 0.93512 0.00001 0.00000 -0.00013 -0.00013 0.93499 A56 1.03861 0.00002 0.00000 -0.00114 -0.00114 1.03747 A57 1.91540 -0.00004 0.00000 -0.00113 -0.00113 1.91427 A58 1.67733 0.00005 0.00000 0.00011 0.00010 1.67744 A59 0.76968 0.00001 0.00000 0.00013 0.00013 0.76982 A60 1.03792 0.00000 0.00000 -0.00059 -0.00059 1.03733 A61 0.95791 0.00000 0.00000 -0.00183 -0.00183 0.95608 A62 1.52174 -0.00004 0.00000 -0.00131 -0.00130 1.52043 A63 1.86668 0.00003 0.00000 -0.00195 -0.00196 1.86472 A64 0.77072 0.00000 0.00000 -0.00003 -0.00003 0.77069 A65 2.14017 -0.00002 0.00000 0.00084 0.00084 2.14101 A66 1.67879 0.00001 0.00000 0.00112 0.00112 1.67991 A67 1.90926 -0.00001 0.00000 0.00140 0.00140 1.91066 A68 1.86466 0.00001 0.00000 0.00047 0.00047 1.86513 A69 1.51454 -0.00002 0.00000 0.00146 0.00145 1.51600 A70 2.06500 -0.00003 0.00000 -0.00200 -0.00200 2.06299 A71 2.10050 0.00004 0.00000 0.00333 0.00332 2.10383 A72 2.06369 0.00000 0.00000 -0.00161 -0.00161 2.06208 A73 0.85205 -0.00002 0.00000 0.00062 0.00063 0.85268 A74 0.85964 -0.00001 0.00000 0.00043 0.00043 0.86007 A75 2.28878 -0.00002 0.00000 0.00013 0.00011 2.28889 A76 0.76042 0.00000 0.00000 0.00103 0.00103 0.76145 A77 2.22150 -0.00002 0.00000 0.00189 0.00188 2.22338 A78 1.51657 0.00001 0.00000 0.00251 0.00252 1.51909 A79 1.43865 -0.00002 0.00000 -0.00045 -0.00044 1.43820 A80 1.49712 -0.00002 0.00000 -0.00280 -0.00279 1.49433 A81 2.14079 -0.00001 0.00000 0.00255 0.00254 2.14333 A82 2.07930 0.00000 0.00000 -0.00352 -0.00352 2.07578 A83 2.07365 0.00002 0.00000 0.00121 0.00121 2.07486 A84 1.98583 0.00001 0.00000 0.00021 0.00021 1.98604 D1 2.86387 0.00001 0.00000 0.00424 0.00425 2.86812 D2 -0.63329 0.00003 0.00000 0.00526 0.00526 -0.62803 D3 -1.39787 0.00001 0.00000 0.00624 0.00624 -1.39162 D4 -1.75584 0.00001 0.00000 0.00769 0.00770 -1.74814 D5 0.31243 0.00002 0.00000 0.00010 0.00010 0.31253 D6 3.09845 0.00004 0.00000 0.00112 0.00112 3.09957 D7 2.33387 0.00002 0.00000 0.00210 0.00210 2.33597 D8 1.97590 0.00002 0.00000 0.00355 0.00356 1.97946 D9 -1.61908 0.00001 0.00000 0.00120 0.00120 -1.61788 D10 1.16695 0.00003 0.00000 0.00221 0.00221 1.16916 D11 0.40237 0.00001 0.00000 0.00320 0.00320 0.40556 D12 0.04439 0.00001 0.00000 0.00465 0.00465 0.04905 D13 -2.54439 -0.00001 0.00000 -0.00246 -0.00246 -2.54686 D14 -3.00336 -0.00001 0.00000 -0.00292 -0.00292 -3.00628 D15 1.99353 -0.00002 0.00000 -0.00498 -0.00498 1.98855 D16 -2.14369 -0.00002 0.00000 -0.00714 -0.00713 -2.15082 D17 -2.07536 0.00000 0.00000 -0.00067 -0.00067 -2.07603 D18 -2.53433 0.00000 0.00000 -0.00113 -0.00113 -2.53546 D19 2.46256 -0.00001 0.00000 -0.00319 -0.00319 2.45937 D20 -1.67465 -0.00001 0.00000 -0.00535 -0.00534 -1.68000 D21 -3.10433 0.00000 0.00000 -0.00068 -0.00068 -3.10501 D22 2.71989 -0.00001 0.00000 -0.00114 -0.00114 2.71874 D23 1.43359 -0.00002 0.00000 -0.00320 -0.00320 1.43039 D24 -2.70362 -0.00001 0.00000 -0.00536 -0.00535 -2.70898 D25 -2.02273 -0.00002 0.00000 -0.00220 -0.00220 -2.02494 D26 -3.10305 0.00002 0.00000 -0.00272 -0.00272 -3.10577 D27 0.62465 -0.00004 0.00000 -0.00018 -0.00018 0.62447 D28 -1.18130 0.00001 0.00000 0.00265 0.00266 -1.17863 D29 -0.31686 0.00003 0.00000 -0.00174 -0.00174 -0.31860 D30 -2.87234 -0.00003 0.00000 0.00080 0.00080 -2.87154 D31 1.60489 0.00002 0.00000 0.00364 0.00364 1.60854 D32 -2.34397 0.00003 0.00000 -0.00009 -0.00009 -2.34405 D33 1.38374 -0.00003 0.00000 0.00245 0.00245 1.38619 D34 -0.42221 0.00002 0.00000 0.00528 0.00529 -0.41692 D35 -1.98895 0.00003 0.00000 -0.00056 -0.00056 -1.98951 D36 1.73875 -0.00003 0.00000 0.00198 0.00198 1.74073 D37 -0.06720 0.00002 0.00000 0.00481 0.00482 -0.06238 D38 2.45862 0.00001 0.00000 0.00261 0.00261 2.46123 D39 1.42975 0.00001 0.00000 0.00254 0.00254 1.43230 D40 1.98610 0.00002 0.00000 0.00379 0.00379 1.98990 D41 -1.68105 0.00003 0.00000 0.00282 0.00282 -1.67823 D42 -2.70992 0.00004 0.00000 0.00274 0.00275 -2.70717 D43 -2.15357 0.00005 0.00000 0.00399 0.00400 -2.14957 D44 -2.08045 0.00003 0.00000 0.00494 0.00494 -2.07551 D45 -3.10931 0.00003 0.00000 0.00487 0.00487 -3.10445 D46 -2.55296 0.00004 0.00000 0.00612 0.00612 -2.54685 D47 -2.54056 0.00004 0.00000 0.00624 0.00624 -2.53432 D48 2.71376 0.00004 0.00000 0.00616 0.00617 2.71993 D49 -3.01308 0.00005 0.00000 0.00742 0.00742 -3.00566 D50 -0.90704 0.00004 0.00000 -0.00079 -0.00079 -0.90783 D51 2.41887 0.00000 0.00000 0.00163 0.00163 2.42050 D52 -2.41767 -0.00002 0.00000 -0.00157 -0.00157 -2.41924 D53 -3.13284 -0.00003 0.00000 -0.00334 -0.00334 -3.13618 D54 1.69068 0.00000 0.00000 0.00170 0.00170 1.69238 D55 3.13733 -0.00002 0.00000 -0.00150 -0.00150 3.13582 D56 2.42216 -0.00002 0.00000 -0.00327 -0.00327 2.41889 D57 3.13159 0.00002 0.00000 0.00780 0.00779 3.13938 D58 -1.70495 -0.00001 0.00000 0.00459 0.00459 -1.70036 D59 -2.42012 -0.00001 0.00000 0.00283 0.00283 -2.41729 D60 2.70493 0.00001 0.00000 -0.00152 -0.00153 2.70341 D61 1.67744 0.00000 0.00000 -0.00246 -0.00246 1.67498 D62 2.16903 -0.00004 0.00000 -0.01177 -0.01177 2.15726 D63 -1.43506 -0.00001 0.00000 0.00002 0.00002 -1.43504 D64 -2.46255 -0.00002 0.00000 -0.00092 -0.00092 -2.46347 D65 -1.97096 -0.00005 0.00000 -0.01023 -0.01023 -1.98119 D66 3.09235 0.00002 0.00000 0.00228 0.00227 3.09462 D67 2.06485 0.00001 0.00000 0.00134 0.00134 2.06619 D68 2.55644 -0.00002 0.00000 -0.00797 -0.00797 2.54847 D69 -2.73153 0.00001 0.00000 0.00115 0.00115 -2.73038 D70 2.52416 0.00000 0.00000 0.00021 0.00021 2.52438 D71 3.01575 -0.00003 0.00000 -0.00910 -0.00910 3.00666 D72 2.55089 0.00001 0.00000 0.00022 0.00022 2.55111 D73 3.00860 0.00001 0.00000 0.00079 0.00079 3.00938 D74 2.16216 0.00001 0.00000 -0.00100 -0.00100 2.16116 D75 -1.97507 -0.00003 0.00000 -0.00219 -0.00219 -1.97726 D76 3.08899 0.00004 0.00000 0.00769 0.00769 3.09668 D77 -2.73649 0.00004 0.00000 0.00826 0.00825 -2.72824 D78 2.70026 0.00004 0.00000 0.00647 0.00647 2.70672 D79 -1.43698 0.00000 0.00000 0.00528 0.00527 -1.43170 D80 2.06117 0.00003 0.00000 0.00710 0.00710 2.06827 D81 2.51888 0.00004 0.00000 0.00766 0.00766 2.52654 D82 1.67244 0.00003 0.00000 0.00588 0.00588 1.67832 D83 -2.46479 0.00000 0.00000 0.00468 0.00469 -2.46011 D84 -2.03719 0.00002 0.00000 0.00533 0.00533 -2.03186 D85 -0.89721 -0.00003 0.00000 -0.00153 -0.00153 -0.89874 D86 0.40178 0.00001 0.00000 0.00202 0.00201 0.40379 D87 0.04512 0.00001 0.00000 0.00166 0.00166 0.04678 D88 -1.62216 0.00003 0.00000 0.00038 0.00038 -1.62178 D89 1.16638 0.00004 0.00000 -0.00087 -0.00087 1.16551 D90 -1.39112 -0.00004 0.00000 0.00004 0.00004 -1.39107 D91 -1.74778 -0.00004 0.00000 -0.00031 -0.00031 -1.74809 D92 2.86813 -0.00002 0.00000 -0.00160 -0.00160 2.86654 D93 -0.62651 -0.00001 0.00000 -0.00285 -0.00285 -0.62936 D94 2.34094 -0.00003 0.00000 -0.00297 -0.00297 2.33798 D95 1.98428 -0.00004 0.00000 -0.00332 -0.00332 1.98096 D96 0.31701 -0.00001 0.00000 -0.00461 -0.00460 0.31240 D97 3.10555 -0.00001 0.00000 -0.00585 -0.00585 3.09969 D98 -0.42274 0.00003 0.00000 0.00682 0.00683 -0.41592 D99 -2.34724 0.00004 0.00000 0.00491 0.00491 -2.34233 D100 1.37986 -0.00001 0.00000 0.00869 0.00869 1.38855 D101 -0.06943 0.00004 0.00000 0.00818 0.00818 -0.06125 D102 -1.99392 0.00006 0.00000 0.00626 0.00626 -1.98767 D103 1.73318 0.00001 0.00000 0.01004 0.01004 1.74321 D104 -1.18170 0.00001 0.00000 0.00624 0.00625 -1.17545 D105 -3.10620 0.00003 0.00000 0.00433 0.00433 -3.10186 D106 0.62090 -0.00002 0.00000 0.00811 0.00811 0.62901 D107 1.60710 0.00001 0.00000 0.00492 0.00493 1.61202 D108 -0.31740 0.00003 0.00000 0.00300 0.00301 -0.31439 D109 -2.87348 -0.00002 0.00000 0.00678 0.00679 -2.86670 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.015270 0.001800 NO RMS Displacement 0.002134 0.001200 NO Predicted change in Energy=-3.718486D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047793 1.547552 -0.283432 2 1 0 -0.131017 1.496287 -1.341389 3 1 0 -0.243344 2.482624 0.162401 4 6 0 1.129215 0.856774 0.248636 5 1 0 1.455196 1.109618 1.242242 6 6 0 1.501936 -0.377356 -0.270026 7 1 0 2.322447 -0.906663 0.182070 8 1 0 1.407415 -0.544943 -1.326942 9 6 0 -1.504261 0.376958 0.265623 10 1 0 -1.414339 0.549864 1.322000 11 1 0 -2.322840 0.903965 -0.192742 12 6 0 -1.129005 -0.858455 -0.247161 13 1 0 -1.454885 -1.117371 -1.239239 14 6 0 -0.045269 -1.545149 0.287065 15 1 0 0.245643 -2.482642 -0.153836 16 1 0 0.133884 -1.489590 1.344823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074185 0.000000 3 H 1.076052 1.801906 0.000000 4 C 1.389152 2.127285 2.129494 0.000000 5 H 2.121380 3.056261 2.436440 1.075847 0.000000 6 C 2.412464 2.706454 3.378237 1.389607 2.121375 7 H 3.378449 3.756938 4.250993 2.130245 2.437515 8 H 2.704814 2.556091 3.756236 2.127122 3.056233 9 C 2.020055 2.391900 2.456501 2.676884 3.201400 10 H 2.389690 3.104234 2.539972 2.777763 2.924707 11 H 2.458114 2.544469 2.634880 3.480477 4.046606 12 C 2.678626 2.781748 3.480653 2.878781 3.573475 13 H 3.205217 2.931598 4.048752 3.576114 4.425584 14 C 3.146256 3.451021 4.034567 2.673971 3.195551 15 H 4.037128 4.169416 4.999298 3.477697 4.039354 16 H 3.447152 4.025092 4.161600 2.774479 2.917579 6 7 8 9 10 6 C 0.000000 7 H 1.076009 0.000000 8 H 1.074286 1.801456 0.000000 9 C 3.145335 4.037123 3.444419 0.000000 10 H 3.449484 4.169470 4.022162 1.074204 0.000000 11 H 4.034435 4.999754 4.159392 1.076060 1.801444 12 C 2.674664 3.478374 2.774463 1.389248 2.127685 13 H 3.198403 4.041380 2.920295 2.121336 3.056348 14 C 2.016912 2.454540 2.390758 2.413216 2.708232 15 H 2.454383 2.628622 2.545696 3.378671 3.758952 16 H 2.390893 2.545899 3.106858 2.707802 2.560643 11 12 13 14 15 11 H 0.000000 12 C 2.129395 0.000000 13 H 2.436042 1.075850 0.000000 14 C 3.378712 1.389759 2.121229 0.000000 15 H 4.250614 2.129871 2.435952 1.076065 0.000000 16 H 3.758817 2.127824 3.056160 1.074260 1.801282 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 0.982921 1.202587 -0.254994 2 1 0 0.831328 1.277909 -1.315758 3 1 0 1.310011 2.119167 0.204114 4 6 0 1.412033 -0.006619 0.277387 5 1 0 1.804207 -0.010668 1.279200 6 6 0 0.969749 -1.209838 -0.258950 7 1 0 1.291193 -2.131770 0.193280 8 1 0 0.814508 -1.278123 -1.319764 9 6 0 -0.971848 1.210875 0.254353 10 1 0 -0.817020 1.286183 1.314669 11 1 0 -1.293024 2.129850 -0.204162 12 6 0 -1.413016 0.005056 -0.276100 13 1 0 -1.808825 0.004209 -1.276494 14 6 0 -0.979631 -1.202325 0.258540 15 1 0 -1.308469 -2.120727 -0.195683 16 1 0 -0.825155 -1.274443 1.319186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902197 4.0370427 2.4722208 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 231.7826965317 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) = -231.619319972 A.U. after 14 cycles Convg = 0.9515D-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 0.000524998 0.000114136 0.000030056 2 1 -0.000077588 -0.000038255 -0.000006565 3 1 -0.000038654 0.000000017 -0.000124683 4 6 -0.000137343 0.000272458 -0.000064656 5 1 -0.000041197 0.000002164 0.000012843 6 6 -0.000143376 -0.000221676 0.000008279 7 1 -0.000001764 -0.000014409 -0.000001326 8 1 0.000069296 -0.000013880 -0.000001284 9 6 -0.000384446 -0.000562917 0.000145858 10 1 0.000028571 -0.000039361 0.000019644 11 1 0.000054905 0.000080387 0.000054066 12 6 -0.000088112 0.000293220 -0.000031821 13 1 0.000069260 0.000113313 -0.000056344 14 6 0.000183349 0.000009634 -0.000058780 15 1 -0.000034689 -0.000035463 0.000071781 16 1 0.000016788 0.000040633 0.000002932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562917 RMS 0.000154894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000152075 RMS 0.000028790 Search for a saddle point. Step number 23 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 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00802 0.00424 0.00792 0.02335 0.02676 Eigenvalues --- 0.03230 0.03418 0.03671 0.03706 0.04149 Eigenvalues --- 0.04334 0.04406 0.04458 0.04753 0.04859 Eigenvalues --- 0.05533 0.05583 0.05660 0.05958 0.06199 Eigenvalues --- 0.06671 0.06736 0.07186 0.08987 0.09459 Eigenvalues --- 0.09799 0.09929 0.11097 0.25180 0.25427 Eigenvalues --- 0.25836 0.26312 0.27122 0.27518 0.28341 Eigenvalues --- 0.28424 0.31481 0.32423 0.32690 0.32931 Eigenvalues --- 0.36525 0.36525 Eigenvectors required to have negative eigenvalues: R21 R22 R24 D106 R4 1 -0.30880 -0.24242 -0.21738 0.20788 0.20744 D100 D103 D109 R6 R26 1 0.20166 0.19466 0.16168 0.15228 -0.14965 RFO step: Lambda0=2.642187348D-06 Lambda=-2.06415473D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069086 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02992 0.00001 0.00000 0.00008 0.00008 2.02999 R2 2.03344 -0.00006 0.00000 -0.00008 -0.00008 2.03336 R3 2.62512 -0.00014 0.00000 0.00067 0.00067 2.62579 R4 3.81735 0.00012 0.00000 -0.00306 -0.00306 3.81429 R5 4.51586 0.00007 0.00000 -0.00156 -0.00156 4.51430 R6 4.64516 0.00005 0.00000 -0.00239 -0.00239 4.64277 R7 5.06187 -0.00003 0.00000 -0.00294 -0.00294 5.05893 R8 4.52004 0.00005 0.00000 -0.00152 -0.00152 4.51852 R9 5.25674 -0.00006 0.00000 -0.00314 -0.00314 5.25360 R10 4.64211 0.00006 0.00000 -0.00209 -0.00209 4.64002 R11 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03305 R12 2.62598 0.00009 0.00000 -0.00085 -0.00085 2.62512 R13 5.05858 0.00001 0.00000 -0.00093 -0.00093 5.05765 R14 5.24921 -0.00001 0.00000 -0.00144 -0.00144 5.24777 R15 5.44011 -0.00002 0.00000 -0.00033 -0.00033 5.43978 R16 5.05307 0.00002 0.00000 0.00209 0.00209 5.05516 R17 5.24301 0.00002 0.00000 -0.00235 -0.00235 5.24065 R18 2.03336 0.00002 0.00000 -0.00005 -0.00005 2.03331 R19 2.03011 0.00000 0.00000 -0.00010 -0.00010 2.03001 R20 5.05438 0.00000 0.00000 0.00122 0.00121 5.05560 R21 3.81141 -0.00005 0.00000 0.00502 0.00502 3.81643 R22 4.63811 -0.00002 0.00000 0.00405 0.00405 4.64216 R23 4.51813 -0.00003 0.00000 0.00117 0.00117 4.51930 R24 4.63841 -0.00003 0.00000 0.00345 0.00345 4.64186 R25 5.24297 0.00003 0.00000 -0.00120 -0.00120 5.24177 R26 4.51788 -0.00002 0.00000 0.00240 0.00240 4.52027 R27 2.02995 -0.00002 0.00000 0.00003 0.00003 2.02998 R28 2.03346 -0.00004 0.00000 -0.00009 -0.00009 2.03337 R29 2.62530 -0.00015 0.00000 0.00050 0.00050 2.62579 R30 2.03306 0.00000 0.00000 -0.00003 -0.00003 2.03303 R31 2.62626 0.00007 0.00000 -0.00106 -0.00106 2.62520 R32 2.03347 0.00001 0.00000 -0.00014 -0.00014 2.03333 R33 2.03006 0.00000 0.00000 -0.00007 -0.00007 2.02999 A1 1.98723 -0.00003 0.00000 -0.00084 -0.00084 1.98639 A2 2.07497 0.00005 0.00000 -0.00046 -0.00046 2.07451 A3 2.14111 -0.00005 0.00000 0.00097 0.00097 2.14208 A4 1.43367 -0.00003 0.00000 0.00122 0.00122 1.43489 A5 2.07607 0.00001 0.00000 0.00028 0.00028 2.07635 A6 1.48961 0.00001 0.00000 0.00124 0.00124 1.49085 A7 1.52208 -0.00001 0.00000 -0.00061 -0.00061 1.52147 A8 2.28639 -0.00004 0.00000 0.00099 0.00099 2.28738 A9 2.22238 -0.00001 0.00000 0.00089 0.00089 2.22327 A10 0.76097 -0.00002 0.00000 0.00028 0.00028 0.76124 A11 0.85938 -0.00003 0.00000 0.00042 0.00042 0.85980 A12 0.85082 -0.00004 0.00000 0.00072 0.00072 0.85154 A13 2.06320 0.00000 0.00000 0.00007 0.00007 2.06327 A14 2.10305 0.00000 0.00000 -0.00029 -0.00029 2.10276 A15 1.68127 0.00002 0.00000 -0.00128 -0.00128 1.67999 A16 1.86773 0.00002 0.00000 -0.00137 -0.00137 1.86636 A17 2.06254 0.00000 0.00000 0.00017 0.00017 2.06271 A18 1.91171 -0.00001 0.00000 -0.00030 -0.00030 1.91142 A19 1.51731 0.00000 0.00000 -0.00038 -0.00038 1.51694 A20 2.13740 -0.00001 0.00000 0.00024 0.00024 2.13764 A21 1.90808 0.00000 0.00000 0.00001 0.00001 1.90809 A22 1.51332 0.00000 0.00000 -0.00006 -0.00006 1.51326 A23 1.67805 -0.00003 0.00000 0.00075 0.00075 1.67881 A24 1.86681 -0.00003 0.00000 0.00037 0.00037 1.86717 A25 0.93576 -0.00002 0.00000 -0.00042 -0.00042 0.93534 A26 1.03907 -0.00002 0.00000 -0.00054 -0.00054 1.03853 A27 0.77048 -0.00002 0.00000 0.00008 0.00008 0.77056 A28 1.03910 -0.00002 0.00000 -0.00086 -0.00086 1.03825 A29 0.95867 -0.00002 0.00000 -0.00115 -0.00115 0.95752 A30 0.77095 0.00001 0.00000 0.00000 0.00000 0.77096 A31 2.07669 0.00002 0.00000 0.00101 0.00101 2.07770 A32 2.07391 -0.00001 0.00000 0.00061 0.00061 2.07451 A33 2.22287 0.00000 0.00000 -0.00126 -0.00126 2.22161 A34 1.98638 -0.00001 0.00000 -0.00013 -0.00013 1.98625 A35 2.28897 0.00002 0.00000 -0.00084 -0.00084 2.28813 A36 1.51925 -0.00001 0.00000 -0.00110 -0.00110 1.51815 A37 1.49443 0.00000 0.00000 0.00012 0.00012 1.49454 A38 1.43814 0.00001 0.00000 -0.00036 -0.00036 1.43778 A39 2.14311 0.00002 0.00000 -0.00114 -0.00114 2.14197 A40 0.85239 0.00002 0.00000 -0.00031 -0.00031 0.85208 A41 0.86020 0.00001 0.00000 -0.00044 -0.00044 0.85976 A42 0.76138 0.00001 0.00000 -0.00042 -0.00042 0.76096 A43 0.76113 -0.00003 0.00000 0.00010 0.00010 0.76123 A44 0.85931 -0.00002 0.00000 0.00025 0.00025 0.85956 A45 2.13805 -0.00002 0.00000 0.00096 0.00096 2.13902 A46 1.49208 -0.00003 0.00000 0.00086 0.00086 1.49294 A47 0.85146 -0.00004 0.00000 0.00046 0.00046 0.85192 A48 1.43072 0.00000 0.00000 0.00144 0.00144 1.43216 A49 1.52355 -0.00002 0.00000 -0.00076 -0.00076 1.52279 A50 2.22447 -0.00004 0.00000 -0.00012 -0.00013 2.22434 A51 2.28881 -0.00005 0.00000 0.00049 0.00049 2.28930 A52 1.98640 0.00000 0.00000 -0.00024 -0.00024 1.98616 A53 2.07546 0.00002 0.00000 -0.00059 -0.00059 2.07486 A54 2.07576 0.00001 0.00000 0.00049 0.00049 2.07625 A55 0.93499 -0.00001 0.00000 0.00006 0.00006 0.93504 A56 1.03747 0.00000 0.00000 0.00034 0.00034 1.03781 A57 1.91427 -0.00002 0.00000 -0.00101 -0.00101 1.91325 A58 1.67744 -0.00002 0.00000 0.00118 0.00117 1.67861 A59 0.76982 -0.00001 0.00000 0.00027 0.00027 0.77008 A60 1.03733 0.00001 0.00000 0.00000 0.00000 1.03733 A61 0.95608 0.00001 0.00000 0.00018 0.00018 0.95626 A62 1.52043 -0.00003 0.00000 -0.00126 -0.00126 1.51917 A63 1.86472 0.00000 0.00000 0.00144 0.00144 1.86616 A64 0.77069 0.00001 0.00000 0.00008 0.00008 0.77077 A65 2.14101 -0.00002 0.00000 -0.00095 -0.00095 2.14006 A66 1.67991 0.00004 0.00000 -0.00044 -0.00044 1.67947 A67 1.91066 -0.00002 0.00000 -0.00067 -0.00067 1.90999 A68 1.86513 0.00004 0.00000 0.00011 0.00011 1.86524 A69 1.51600 -0.00002 0.00000 -0.00073 -0.00073 1.51527 A70 2.06299 0.00000 0.00000 0.00029 0.00029 2.06328 A71 2.10383 0.00001 0.00000 -0.00069 -0.00069 2.10314 A72 2.06208 0.00000 0.00000 0.00062 0.00063 2.06271 A73 0.85268 0.00003 0.00000 -0.00041 -0.00041 0.85227 A74 0.86007 0.00002 0.00000 -0.00046 -0.00046 0.85961 A75 2.28889 0.00003 0.00000 -0.00054 -0.00054 2.28835 A76 0.76145 0.00001 0.00000 -0.00058 -0.00058 0.76087 A77 2.22338 0.00000 0.00000 -0.00152 -0.00153 2.22186 A78 1.51909 0.00000 0.00000 -0.00080 -0.00080 1.51829 A79 1.43820 0.00001 0.00000 -0.00095 -0.00095 1.43725 A80 1.49433 0.00001 0.00000 0.00043 0.00043 1.49476 A81 2.14333 0.00001 0.00000 -0.00206 -0.00206 2.14127 A82 2.07578 0.00002 0.00000 0.00141 0.00141 2.07719 A83 2.07486 -0.00003 0.00000 0.00009 0.00009 2.07495 A84 1.98604 0.00000 0.00000 0.00039 0.00039 1.98643 D1 2.86812 0.00002 0.00000 -0.00015 -0.00015 2.86796 D2 -0.62803 0.00001 0.00000 -0.00027 -0.00027 -0.62830 D3 -1.39162 0.00003 0.00000 -0.00094 -0.00094 -1.39257 D4 -1.74814 0.00003 0.00000 -0.00098 -0.00098 -1.74912 D5 0.31253 -0.00001 0.00000 0.00199 0.00199 0.31452 D6 3.09957 -0.00002 0.00000 0.00187 0.00187 3.10144 D7 2.33597 -0.00001 0.00000 0.00120 0.00120 2.33718 D8 1.97946 -0.00001 0.00000 0.00116 0.00116 1.98062 D9 -1.61788 0.00001 0.00000 0.00187 0.00187 -1.61601 D10 1.16916 0.00000 0.00000 0.00175 0.00175 1.17091 D11 0.40556 0.00001 0.00000 0.00108 0.00108 0.40664 D12 0.04905 0.00001 0.00000 0.00104 0.00104 0.05009 D13 -2.54686 -0.00004 0.00000 -0.00145 -0.00145 -2.54831 D14 -3.00628 -0.00003 0.00000 -0.00133 -0.00133 -3.00761 D15 1.98855 -0.00002 0.00000 -0.00131 -0.00131 1.98724 D16 -2.15082 -0.00004 0.00000 -0.00039 -0.00039 -2.15121 D17 -2.07603 0.00000 0.00000 0.00123 0.00123 -2.07480 D18 -2.53546 0.00000 0.00000 0.00136 0.00136 -2.53410 D19 2.45937 0.00001 0.00000 0.00137 0.00137 2.46075 D20 -1.68000 -0.00001 0.00000 0.00229 0.00229 -1.67770 D21 -3.10501 0.00000 0.00000 0.00140 0.00140 -3.10361 D22 2.71874 0.00000 0.00000 0.00152 0.00152 2.72027 D23 1.43039 0.00001 0.00000 0.00154 0.00154 1.43193 D24 -2.70898 -0.00001 0.00000 0.00246 0.00246 -2.70652 D25 -2.02494 0.00002 0.00000 -0.00111 -0.00111 -2.02605 D26 -3.10577 -0.00001 0.00000 0.00154 0.00155 -3.10422 D27 0.62447 0.00001 0.00000 -0.00113 -0.00113 0.62335 D28 -1.17863 -0.00001 0.00000 -0.00022 -0.00022 -1.17885 D29 -0.31860 -0.00002 0.00000 0.00140 0.00140 -0.31719 D30 -2.87154 0.00000 0.00000 -0.00127 -0.00127 -2.87281 D31 1.60854 -0.00001 0.00000 -0.00036 -0.00036 1.60818 D32 -2.34405 0.00001 0.00000 0.00120 0.00120 -2.34285 D33 1.38619 0.00003 0.00000 -0.00147 -0.00147 1.38472 D34 -0.41692 0.00002 0.00000 -0.00056 -0.00056 -0.41748 D35 -1.98951 0.00000 0.00000 0.00158 0.00158 -1.98793 D36 1.74073 0.00002 0.00000 -0.00109 -0.00109 1.73964 D37 -0.06238 0.00001 0.00000 -0.00018 -0.00018 -0.06256 D38 2.46123 0.00000 0.00000 0.00040 0.00040 2.46163 D39 1.43230 0.00001 0.00000 0.00060 0.00060 1.43290 D40 1.98990 -0.00003 0.00000 -0.00203 -0.00203 1.98787 D41 -1.67823 -0.00002 0.00000 0.00085 0.00085 -1.67738 D42 -2.70717 -0.00001 0.00000 0.00105 0.00105 -2.70612 D43 -2.14957 -0.00005 0.00000 -0.00157 -0.00157 -2.15114 D44 -2.07551 0.00000 0.00000 0.00052 0.00052 -2.07499 D45 -3.10445 0.00001 0.00000 0.00072 0.00072 -3.10373 D46 -2.54685 -0.00003 0.00000 -0.00191 -0.00191 -2.54875 D47 -2.53432 -0.00001 0.00000 0.00024 0.00024 -2.53409 D48 2.71993 0.00000 0.00000 0.00044 0.00044 2.72037 D49 -3.00566 -0.00004 0.00000 -0.00219 -0.00219 -3.00785 D50 -0.90783 -0.00001 0.00000 0.00192 0.00192 -0.90591 D51 2.42050 0.00000 0.00000 -0.00015 -0.00015 2.42035 D52 -2.41924 0.00001 0.00000 -0.00017 -0.00017 -2.41941 D53 -3.13618 -0.00003 0.00000 -0.00066 -0.00066 -3.13683 D54 1.69238 0.00004 0.00000 0.00118 0.00118 1.69356 D55 3.13582 0.00005 0.00000 0.00117 0.00117 3.13699 D56 2.41889 0.00001 0.00000 0.00068 0.00068 2.41957 D57 3.13938 0.00002 0.00000 -0.00085 -0.00085 3.13853 D58 -1.70036 0.00003 0.00000 -0.00087 -0.00087 -1.70123 D59 -2.41729 -0.00001 0.00000 -0.00136 -0.00136 -2.41865 D60 2.70341 -0.00002 0.00000 -0.00006 -0.00006 2.70335 D61 1.67498 0.00000 0.00000 0.00034 0.00034 1.67532 D62 2.15726 -0.00001 0.00000 0.00225 0.00225 2.15951 D63 -1.43504 -0.00001 0.00000 -0.00060 -0.00060 -1.43564 D64 -2.46347 0.00000 0.00000 -0.00021 -0.00021 -2.46368 D65 -1.98119 -0.00001 0.00000 0.00171 0.00171 -1.97948 D66 3.09462 0.00000 0.00000 -0.00013 -0.00013 3.09449 D67 2.06619 0.00001 0.00000 0.00027 0.00027 2.06646 D68 2.54847 0.00000 0.00000 0.00218 0.00218 2.55065 D69 -2.73038 0.00000 0.00000 0.00034 0.00034 -2.73004 D70 2.52438 0.00001 0.00000 0.00074 0.00074 2.52511 D71 3.00666 0.00000 0.00000 0.00265 0.00265 3.00931 D72 2.55111 -0.00001 0.00000 0.00074 0.00074 2.55185 D73 3.00938 0.00000 0.00000 0.00106 0.00106 3.01045 D74 2.16116 -0.00003 0.00000 0.00006 0.00006 2.16122 D75 -1.97726 -0.00002 0.00000 -0.00007 -0.00007 -1.97733 D76 3.09668 -0.00001 0.00000 -0.00135 -0.00135 3.09533 D77 -2.72824 -0.00001 0.00000 -0.00102 -0.00102 -2.72926 D78 2.70672 -0.00003 0.00000 -0.00202 -0.00202 2.70470 D79 -1.43170 -0.00003 0.00000 -0.00215 -0.00215 -1.43385 D80 2.06827 0.00000 0.00000 -0.00113 -0.00113 2.06715 D81 2.52654 0.00000 0.00000 -0.00080 -0.00080 2.52574 D82 1.67832 -0.00003 0.00000 -0.00180 -0.00180 1.67652 D83 -2.46011 -0.00002 0.00000 -0.00193 -0.00193 -2.46204 D84 -2.03186 0.00000 0.00000 -0.00084 -0.00084 -2.03269 D85 -0.89874 0.00000 0.00000 -0.00079 -0.00079 -0.89953 D86 0.40379 0.00002 0.00000 0.00191 0.00191 0.40570 D87 0.04678 0.00002 0.00000 0.00219 0.00219 0.04897 D88 -1.62178 0.00002 0.00000 0.00289 0.00289 -1.61889 D89 1.16551 0.00003 0.00000 0.00373 0.00373 1.16924 D90 -1.39107 0.00002 0.00000 0.00044 0.00044 -1.39063 D91 -1.74809 0.00003 0.00000 0.00072 0.00072 -1.74737 D92 2.86654 0.00003 0.00000 0.00142 0.00142 2.86795 D93 -0.62936 0.00003 0.00000 0.00226 0.00226 -0.62710 D94 2.33798 -0.00003 0.00000 0.00115 0.00115 2.33912 D95 1.98096 -0.00003 0.00000 0.00143 0.00143 1.98239 D96 0.31240 -0.00003 0.00000 0.00212 0.00212 0.31452 D97 3.09969 -0.00002 0.00000 0.00297 0.00296 3.10266 D98 -0.41592 0.00001 0.00000 -0.00117 -0.00117 -0.41709 D99 -2.34233 -0.00001 0.00000 -0.00005 -0.00005 -2.34238 D100 1.38855 0.00000 0.00000 -0.00362 -0.00362 1.38493 D101 -0.06125 0.00001 0.00000 -0.00092 -0.00092 -0.06218 D102 -1.98767 -0.00001 0.00000 0.00020 0.00020 -1.98747 D103 1.74321 0.00000 0.00000 -0.00337 -0.00337 1.73984 D104 -1.17545 -0.00003 0.00000 -0.00216 -0.00215 -1.17761 D105 -3.10186 -0.00005 0.00000 -0.00104 -0.00103 -3.10290 D106 0.62901 -0.00004 0.00000 -0.00461 -0.00461 0.62441 D107 1.61202 -0.00003 0.00000 -0.00138 -0.00138 1.61064 D108 -0.31439 -0.00005 0.00000 -0.00026 -0.00026 -0.31465 D109 -2.86670 -0.00003 0.00000 -0.00383 -0.00383 -2.87053 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003382 0.001800 NO RMS Displacement 0.000691 0.001200 YES Predicted change in Energy= 2.897595D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046938 1.546689 -0.283331 2 1 0 -0.131289 1.495324 -1.341422 3 1 0 -0.244247 2.482249 0.161341 4 6 0 1.129326 0.856723 0.248757 5 1 0 1.455043 1.109605 1.242437 6 6 0 1.502847 -0.376533 -0.270195 7 1 0 2.322776 -0.906782 0.181792 8 1 0 1.407564 -0.544802 -1.326880 9 6 0 -1.503674 0.377046 0.265859 10 1 0 -1.413096 0.548457 1.322438 11 1 0 -2.322718 0.904580 -0.190952 12 6 0 -1.128652 -0.858194 -0.248220 13 1 0 -1.453676 -1.115960 -1.240861 14 6 0 -0.046707 -1.545674 0.287164 15 1 0 0.245118 -2.483376 -0.152502 16 1 0 0.133014 -1.487879 1.344668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074225 0.000000 3 H 1.076009 1.801410 0.000000 4 C 1.389508 2.127353 2.129948 0.000000 5 H 2.121737 3.056396 2.437315 1.075844 0.000000 6 C 2.412183 2.705879 3.378047 1.389155 2.121073 7 H 3.378653 3.756691 4.251536 2.130436 2.437980 8 H 2.704558 2.555464 3.755838 2.127045 3.056257 9 C 2.018434 2.391096 2.455394 2.676392 3.200680 10 H 2.388862 3.104148 2.540454 2.777000 2.923612 11 H 2.456849 2.544586 2.633095 3.480264 4.045752 12 C 2.677071 2.780084 3.479723 2.878609 3.573481 13 H 3.202875 2.928758 4.046727 3.575240 4.424992 14 C 3.145941 3.450669 4.034727 2.675078 3.196609 15 H 4.037056 4.169565 4.999541 3.478376 4.039714 16 H 3.444764 4.022989 4.159869 2.773233 2.916357 6 7 8 9 10 6 C 0.000000 7 H 1.075983 0.000000 8 H 1.074232 1.801314 0.000000 9 C 3.145538 4.036954 3.444116 0.000000 10 H 3.448886 4.168397 4.021222 1.074218 0.000000 11 H 4.035155 5.000058 4.160053 1.076011 1.801273 12 C 2.675307 3.478451 2.773826 1.389510 2.127567 13 H 3.198433 4.040951 2.918958 2.121738 3.056539 14 C 2.019569 2.456366 2.392026 2.412480 2.706326 15 H 2.456527 2.629461 2.547256 3.378656 3.757278 16 H 2.391510 2.546569 3.106613 2.705647 2.556876 11 12 13 14 15 11 H 0.000000 12 C 2.129893 0.000000 13 H 2.437237 1.075835 0.000000 14 C 3.378249 1.389198 2.121103 0.000000 15 H 4.251295 2.130169 2.437264 1.075989 0.000000 16 H 3.756675 2.127345 3.056284 1.074223 1.801416 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 0.978812 1.204798 -0.254957 2 1 0 0.827411 1.279245 -1.315851 3 1 0 1.303954 2.122633 0.202925 4 6 0 1.412152 -0.003256 0.277542 5 1 0 1.804175 -0.006088 1.279416 6 6 0 0.973967 -1.207377 -0.258963 7 1 0 1.296644 -2.128885 0.193188 8 1 0 0.817838 -1.276199 -1.319558 9 6 0 -0.974237 1.208228 0.254615 10 1 0 -0.819950 1.282400 1.315105 11 1 0 -1.297754 2.127074 -0.202397 12 6 0 -1.412526 0.001585 -0.277036 13 1 0 -1.806974 0.000103 -1.277950 14 6 0 -0.978102 -1.204245 0.258798 15 1 0 -1.304133 -2.124208 -0.194111 16 1 0 -0.821611 -1.274473 1.319238 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911171 4.0366281 2.4726607 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 231.7918912206 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) = -231.619320563 A.U. after 10 cycles Convg = 0.5694D-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 -0.000054044 0.000008248 -0.000041698 2 1 -0.000007697 -0.000016950 -0.000026595 3 1 0.000002822 0.000031282 -0.000049752 4 6 0.000102311 -0.000047082 -0.000053084 5 1 -0.000035540 0.000017636 0.000006726 6 6 0.000184431 0.000157981 -0.000059297 7 1 -0.000014074 0.000015403 0.000062821 8 1 0.000006779 -0.000016743 -0.000005556 9 6 0.000038468 0.000051596 0.000088009 10 1 -0.000077493 -0.000102224 0.000050866 11 1 0.000024445 0.000056688 0.000003995 12 6 0.000008173 -0.000123128 0.000079105 13 1 0.000030029 0.000074368 -0.000028811 14 6 -0.000193287 -0.000091357 -0.000010269 15 1 -0.000009650 -0.000007425 -0.000015848 16 1 -0.000005672 -0.000008290 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193287 RMS 0.000065098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049622 RMS 0.000012959 Search for a saddle point. Step number 24 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 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.01119 0.00282 0.00881 0.02252 0.02603 Eigenvalues --- 0.03238 0.03375 0.03621 0.03692 0.04146 Eigenvalues --- 0.04327 0.04402 0.04455 0.04765 0.04890 Eigenvalues --- 0.05533 0.05581 0.05658 0.05947 0.06197 Eigenvalues --- 0.06671 0.06725 0.07179 0.08970 0.09458 Eigenvalues --- 0.09788 0.09925 0.11082 0.25181 0.25420 Eigenvalues --- 0.25833 0.26314 0.27123 0.27519 0.28340 Eigenvalues --- 0.28432 0.31487 0.32402 0.32689 0.32934 Eigenvalues --- 0.36525 0.36525 Eigenvectors required to have negative eigenvalues: R21 R22 R24 R4 D106 1 -0.31349 -0.24100 -0.21969 0.20648 0.19996 D100 D109 D103 R6 R26 1 0.18045 0.16791 0.16644 0.16263 -0.14525 RFO step: Lambda0=8.070675929D-07 Lambda=-1.30940276D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081282 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02999 0.00000 0.00000 0.00002 0.00002 2.03001 R2 2.03336 0.00001 0.00000 0.00002 0.00002 2.03338 R3 2.62579 0.00003 0.00000 -0.00041 -0.00041 2.62538 R4 3.81429 0.00000 0.00000 0.00188 0.00188 3.81616 R5 4.51430 0.00004 0.00000 0.00252 0.00252 4.51682 R6 4.64277 -0.00002 0.00000 0.00089 0.00089 4.64367 R7 5.05893 0.00001 0.00000 -0.00014 -0.00014 5.05879 R8 4.51852 0.00001 0.00000 0.00150 0.00150 4.52001 R9 5.25360 0.00000 0.00000 -0.00205 -0.00205 5.25155 R10 4.64002 0.00000 0.00000 0.00128 0.00128 4.64130 R11 2.03305 0.00000 0.00000 -0.00001 -0.00001 2.03304 R12 2.62512 -0.00004 0.00000 0.00052 0.00052 2.62564 R13 5.05765 0.00001 0.00000 -0.00008 -0.00008 5.05757 R14 5.24777 0.00003 0.00000 -0.00029 -0.00029 5.24747 R15 5.43978 0.00000 0.00000 -0.00038 -0.00038 5.43940 R16 5.05516 0.00001 0.00000 -0.00043 -0.00043 5.05473 R17 5.24065 0.00001 0.00000 0.00350 0.00350 5.24415 R18 2.03331 -0.00001 0.00000 0.00004 0.00004 2.03335 R19 2.03001 0.00000 0.00000 0.00009 0.00009 2.03009 R20 5.05560 0.00001 0.00000 -0.00040 -0.00040 5.05519 R21 3.81643 0.00005 0.00000 -0.00278 -0.00278 3.81365 R22 4.64216 0.00003 0.00000 -0.00245 -0.00244 4.63972 R23 4.51930 0.00003 0.00000 -0.00080 -0.00080 4.51850 R24 4.64186 0.00003 0.00000 -0.00211 -0.00211 4.63975 R25 5.24177 0.00000 0.00000 0.00196 0.00196 5.24374 R26 4.52027 0.00002 0.00000 -0.00183 -0.00183 4.51844 R27 2.02998 -0.00002 0.00000 0.00002 0.00002 2.03000 R28 2.03337 0.00002 0.00000 0.00004 0.00004 2.03341 R29 2.62579 0.00003 0.00000 -0.00037 -0.00037 2.62542 R30 2.03303 0.00000 0.00000 0.00004 0.00004 2.03307 R31 2.62520 -0.00005 0.00000 0.00055 0.00055 2.62575 R32 2.03333 -0.00001 0.00000 0.00009 0.00009 2.03342 R33 2.02999 -0.00001 0.00000 0.00003 0.00003 2.03002 A1 1.98639 0.00000 0.00000 0.00026 0.00026 1.98665 A2 2.07451 -0.00001 0.00000 -0.00009 -0.00009 2.07442 A3 2.14208 0.00000 0.00000 -0.00030 -0.00030 2.14177 A4 1.43489 0.00001 0.00000 0.00036 0.00036 1.43525 A5 2.07635 0.00001 0.00000 0.00045 0.00045 2.07680 A6 1.49085 0.00002 0.00000 0.00041 0.00041 1.49126 A7 1.52147 -0.00001 0.00000 -0.00060 -0.00060 1.52086 A8 2.28738 0.00001 0.00000 -0.00018 -0.00018 2.28720 A9 2.22327 0.00000 0.00000 -0.00075 -0.00075 2.22252 A10 0.76124 0.00000 0.00000 -0.00022 -0.00022 0.76103 A11 0.85980 -0.00001 0.00000 -0.00012 -0.00012 0.85968 A12 0.85154 0.00001 0.00000 -0.00016 -0.00016 0.85138 A13 2.06327 -0.00001 0.00000 -0.00001 -0.00001 2.06327 A14 2.10276 0.00001 0.00000 -0.00023 -0.00023 2.10253 A15 1.67999 -0.00001 0.00000 0.00024 0.00024 1.68024 A16 1.86636 -0.00001 0.00000 0.00079 0.00079 1.86715 A17 2.06271 0.00000 0.00000 0.00016 0.00016 2.06287 A18 1.91142 -0.00001 0.00000 -0.00099 -0.00099 1.91042 A19 1.51694 -0.00001 0.00000 -0.00101 -0.00101 1.51593 A20 2.13764 -0.00001 0.00000 -0.00049 -0.00049 2.13715 A21 1.90809 0.00000 0.00000 0.00039 0.00039 1.90848 A22 1.51326 0.00000 0.00000 0.00054 0.00054 1.51381 A23 1.67881 0.00001 0.00000 -0.00009 -0.00009 1.67872 A24 1.86717 0.00000 0.00000 -0.00029 -0.00029 1.86688 A25 0.93534 0.00000 0.00000 0.00024 0.00024 0.93558 A26 1.03853 0.00000 0.00000 0.00020 0.00020 1.03873 A27 0.77056 -0.00001 0.00000 0.00009 0.00009 0.77065 A28 1.03825 -0.00001 0.00000 0.00052 0.00052 1.03876 A29 0.95752 -0.00001 0.00000 0.00060 0.00060 0.95812 A30 0.77096 -0.00001 0.00000 -0.00010 -0.00010 0.77086 A31 2.07770 0.00000 0.00000 -0.00043 -0.00043 2.07727 A32 2.07451 0.00001 0.00000 -0.00035 -0.00035 2.07417 A33 2.22161 -0.00001 0.00000 0.00106 0.00106 2.22267 A34 1.98625 0.00000 0.00000 -0.00002 -0.00002 1.98623 A35 2.28813 -0.00002 0.00000 0.00025 0.00025 2.28838 A36 1.51815 0.00000 0.00000 0.00104 0.00104 1.51919 A37 1.49454 -0.00001 0.00000 -0.00076 -0.00076 1.49379 A38 1.43778 -0.00001 0.00000 -0.00074 -0.00074 1.43704 A39 2.14197 -0.00002 0.00000 0.00023 0.00023 2.14220 A40 0.85208 -0.00001 0.00000 0.00013 0.00013 0.85222 A41 0.85976 -0.00001 0.00000 0.00022 0.00022 0.85998 A42 0.76096 -0.00001 0.00000 0.00028 0.00028 0.76124 A43 0.76123 0.00000 0.00000 -0.00016 -0.00016 0.76106 A44 0.85956 0.00000 0.00000 -0.00020 -0.00020 0.85936 A45 2.13902 0.00003 0.00000 0.00044 0.00044 2.13946 A46 1.49294 -0.00001 0.00000 0.00007 0.00007 1.49301 A47 0.85192 0.00001 0.00000 -0.00005 -0.00005 0.85187 A48 1.43216 0.00004 0.00000 0.00098 0.00098 1.43314 A49 1.52279 -0.00002 0.00000 -0.00079 -0.00079 1.52200 A50 2.22434 0.00000 0.00000 -0.00084 -0.00084 2.22350 A51 2.28930 -0.00001 0.00000 -0.00047 -0.00047 2.28883 A52 1.98616 0.00001 0.00000 0.00023 0.00023 1.98638 A53 2.07486 -0.00003 0.00000 0.00042 0.00042 2.07529 A54 2.07625 0.00001 0.00000 -0.00017 -0.00017 2.07608 A55 0.93504 0.00000 0.00000 0.00001 0.00001 0.93505 A56 1.03781 0.00000 0.00000 -0.00028 -0.00028 1.03753 A57 1.91325 -0.00002 0.00000 -0.00114 -0.00114 1.91212 A58 1.67861 0.00001 0.00000 -0.00010 -0.00011 1.67850 A59 0.77008 0.00000 0.00000 0.00008 0.00008 0.77016 A60 1.03733 0.00000 0.00000 -0.00002 -0.00002 1.03731 A61 0.95626 0.00000 0.00000 -0.00035 -0.00035 0.95591 A62 1.51917 -0.00002 0.00000 -0.00124 -0.00124 1.51793 A63 1.86616 0.00001 0.00000 -0.00077 -0.00078 1.86538 A64 0.77077 0.00000 0.00000 -0.00007 -0.00007 0.77069 A65 2.14006 -0.00002 0.00000 -0.00037 -0.00037 2.13969 A66 1.67947 0.00000 0.00000 0.00026 0.00026 1.67973 A67 1.90999 -0.00001 0.00000 0.00027 0.00027 1.91026 A68 1.86524 0.00000 0.00000 0.00039 0.00039 1.86563 A69 1.51527 -0.00001 0.00000 0.00033 0.00033 1.51561 A70 2.06328 -0.00001 0.00000 -0.00052 -0.00052 2.06276 A71 2.10314 0.00000 0.00000 0.00055 0.00055 2.10368 A72 2.06271 0.00000 0.00000 -0.00029 -0.00029 2.06242 A73 0.85227 -0.00001 0.00000 0.00021 0.00021 0.85248 A74 0.85961 -0.00001 0.00000 0.00021 0.00021 0.85982 A75 2.28835 -0.00001 0.00000 0.00001 0.00001 2.28836 A76 0.76087 -0.00001 0.00000 0.00036 0.00036 0.76123 A77 2.22186 -0.00001 0.00000 0.00100 0.00100 2.22286 A78 1.51829 0.00000 0.00000 0.00087 0.00087 1.51916 A79 1.43725 -0.00001 0.00000 -0.00013 -0.00013 1.43713 A80 1.49476 -0.00001 0.00000 -0.00105 -0.00105 1.49371 A81 2.14127 -0.00001 0.00000 0.00101 0.00101 2.14228 A82 2.07719 0.00000 0.00000 -0.00085 -0.00085 2.07634 A83 2.07495 0.00000 0.00000 -0.00001 -0.00001 2.07495 A84 1.98643 0.00000 0.00000 -0.00015 -0.00015 1.98628 D1 2.86796 0.00001 0.00000 0.00168 0.00168 2.86965 D2 -0.62830 0.00001 0.00000 0.00147 0.00147 -0.62683 D3 -1.39257 0.00000 0.00000 0.00231 0.00231 -1.39026 D4 -1.74912 0.00000 0.00000 0.00278 0.00278 -1.74634 D5 0.31452 0.00001 0.00000 0.00045 0.00045 0.31497 D6 3.10144 0.00001 0.00000 0.00024 0.00024 3.10168 D7 2.33718 0.00000 0.00000 0.00108 0.00108 2.33825 D8 1.98062 0.00001 0.00000 0.00155 0.00155 1.98217 D9 -1.61601 0.00001 0.00000 0.00157 0.00157 -1.61444 D10 1.17091 0.00001 0.00000 0.00136 0.00136 1.17226 D11 0.40664 0.00001 0.00000 0.00219 0.00219 0.40884 D12 0.05009 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0.00078 0.00078 -2.87203 D31 1.60818 0.00001 0.00000 0.00139 0.00139 1.60957 D32 -2.34285 0.00002 0.00000 0.00050 0.00050 -2.34235 D33 1.38472 0.00000 0.00000 0.00197 0.00197 1.38669 D34 -0.41748 0.00001 0.00000 0.00257 0.00258 -0.41490 D35 -1.98793 0.00002 0.00000 0.00062 0.00062 -1.98731 D36 1.73964 0.00000 0.00000 0.00209 0.00209 1.74173 D37 -0.06256 0.00001 0.00000 0.00270 0.00270 -0.05986 D38 2.46163 0.00000 0.00000 0.00089 0.00089 2.46252 D39 1.43290 0.00000 0.00000 0.00100 0.00100 1.43389 D40 1.98787 -0.00001 0.00000 -0.00036 -0.00036 1.98751 D41 -1.67738 0.00000 0.00000 0.00066 0.00067 -1.67672 D42 -2.70612 0.00001 0.00000 0.00077 0.00077 -2.70534 D43 -2.15114 -0.00001 0.00000 -0.00058 -0.00058 -2.15172 D44 -2.07499 0.00001 0.00000 0.00212 0.00212 -2.07288 D45 -3.10373 0.00001 0.00000 0.00223 0.00223 -3.10150 D46 -2.54875 0.00000 0.00000 0.00087 0.00087 -2.54788 D47 -2.53409 0.00001 0.00000 0.00240 0.00240 -2.53169 D48 2.72037 0.00001 0.00000 0.00251 0.00251 2.72288 D49 -3.00785 0.00000 0.00000 0.00115 0.00115 -3.00669 D50 -0.90591 0.00002 0.00000 0.00065 0.00065 -0.90526 D51 2.42035 -0.00001 0.00000 0.00023 0.00023 2.42057 D52 -2.41941 -0.00001 0.00000 -0.00037 -0.00037 -2.41978 D53 -3.13683 -0.00001 0.00000 -0.00194 -0.00194 -3.13877 D54 1.69356 0.00000 0.00000 0.00151 0.00151 1.69507 D55 3.13699 0.00001 0.00000 0.00091 0.00091 3.13790 D56 2.41957 0.00000 0.00000 -0.00065 -0.00065 2.41892 D57 3.13853 -0.00001 0.00000 0.00254 0.00254 3.14107 D58 -1.70123 0.00000 0.00000 0.00194 0.00194 -1.69929 D59 -2.41865 -0.00001 0.00000 0.00038 0.00038 -2.41827 D60 2.70335 0.00001 0.00000 0.00005 0.00005 2.70340 D61 1.67532 0.00001 0.00000 -0.00025 -0.00025 1.67506 D62 2.15951 0.00001 0.00000 -0.00350 -0.00350 2.15601 D63 -1.43564 0.00000 0.00000 0.00031 0.00031 -1.43534 D64 -2.46368 0.00000 0.00000 0.00000 0.00000 -2.46368 D65 -1.97948 -0.00001 0.00000 -0.00325 -0.00325 -1.98273 D66 3.09449 0.00002 0.00000 0.00177 0.00177 3.09627 D67 2.06646 0.00001 0.00000 0.00146 0.00146 2.06792 D68 2.55065 0.00001 0.00000 -0.00178 -0.00178 2.54887 D69 -2.73004 0.00001 0.00000 0.00160 0.00160 -2.72844 D70 2.52511 0.00001 0.00000 0.00129 0.00129 2.52640 D71 3.00931 0.00001 0.00000 -0.00196 -0.00196 3.00735 D72 2.55185 0.00000 0.00000 -0.00042 -0.00042 2.55143 D73 3.01045 0.00000 0.00000 -0.00025 -0.00025 3.01019 D74 2.16122 -0.00001 0.00000 -0.00168 -0.00168 2.15954 D75 -1.97733 -0.00002 0.00000 -0.00204 -0.00204 -1.97937 D76 3.09533 0.00001 0.00000 0.00274 0.00274 3.09807 D77 -2.72926 0.00001 0.00000 0.00290 0.00290 -2.72636 D78 2.70470 0.00000 0.00000 0.00148 0.00148 2.70618 D79 -1.43385 -0.00001 0.00000 0.00112 0.00112 -1.43273 D80 2.06715 0.00001 0.00000 0.00252 0.00252 2.06966 D81 2.52574 0.00001 0.00000 0.00268 0.00268 2.52842 D82 1.67652 0.00000 0.00000 0.00126 0.00126 1.67777 D83 -2.46204 -0.00001 0.00000 0.00090 0.00090 -2.46114 D84 -2.03269 0.00001 0.00000 0.00189 0.00188 -2.03081 D85 -0.89953 -0.00002 0.00000 -0.00082 -0.00082 -0.90035 D86 0.40570 0.00001 0.00000 0.00203 0.00203 0.40773 D87 0.04897 0.00001 0.00000 0.00218 0.00217 0.05114 D88 -1.61889 0.00003 0.00000 0.00174 0.00174 -1.61716 D89 1.16924 0.00002 0.00000 0.00084 0.00084 1.17008 D90 -1.39063 -0.00002 0.00000 0.00084 0.00084 -1.38980 D91 -1.74737 -0.00002 0.00000 0.00098 0.00098 -1.74639 D92 2.86795 0.00000 0.00000 0.00055 0.00055 2.86850 D93 -0.62710 -0.00001 0.00000 -0.00035 -0.00035 -0.62745 D94 2.33912 -0.00001 0.00000 -0.00011 -0.00011 2.33901 D95 1.98239 -0.00001 0.00000 0.00004 0.00004 1.98242 D96 0.31452 0.00000 0.00000 -0.00040 -0.00040 0.31413 D97 3.10266 0.00000 0.00000 -0.00130 -0.00130 3.10136 D98 -0.41709 0.00001 0.00000 0.00286 0.00286 -0.41422 D99 -2.34238 0.00001 0.00000 0.00153 0.00153 -2.34085 D100 1.38493 0.00000 0.00000 0.00342 0.00342 1.38835 D101 -0.06218 0.00001 0.00000 0.00334 0.00334 -0.05884 D102 -1.98747 0.00001 0.00000 0.00201 0.00201 -1.98546 D103 1.73984 0.00000 0.00000 0.00390 0.00390 1.74374 D104 -1.17761 0.00001 0.00000 0.00226 0.00226 -1.17535 D105 -3.10290 0.00001 0.00000 0.00092 0.00092 -3.10197 D106 0.62441 -0.00001 0.00000 0.00282 0.00282 0.62723 D107 1.61064 0.00000 0.00000 0.00132 0.00132 1.61196 D108 -0.31465 0.00000 0.00000 -0.00002 -0.00001 -0.31467 D109 -2.87053 -0.00002 0.00000 0.00188 0.00188 -2.86865 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005217 0.001800 NO RMS Displacement 0.000813 0.001200 YES Predicted change in Energy=-2.510412D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047276 1.546718 -0.284323 2 1 0 -0.130999 1.493478 -1.342326 3 1 0 -0.244278 2.482789 0.159050 4 6 0 1.129038 0.857058 0.248865 5 1 0 1.454014 1.110441 1.242652 6 6 0 1.502543 -0.376842 -0.269306 7 1 0 2.322399 -0.906568 0.183474 8 1 0 1.408549 -0.544998 -1.326171 9 6 0 -1.503855 0.377062 0.267025 10 1 0 -1.412783 0.548692 1.323535 11 1 0 -2.322822 0.904738 -0.189812 12 6 0 -1.128872 -0.857784 -0.247498 13 1 0 -1.454318 -1.114731 -1.240234 14 6 0 -0.046003 -1.545585 0.286362 15 1 0 0.245209 -2.482613 -0.155263 16 1 0 0.133469 -1.490384 1.344064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074237 0.000000 3 H 1.076017 1.801582 0.000000 4 C 1.389291 2.127114 2.130038 0.000000 5 H 2.121533 3.056321 2.437566 1.075837 0.000000 6 C 2.412076 2.705167 3.378219 1.389431 2.121411 7 H 3.378406 3.755988 4.251608 2.130438 2.438089 8 H 2.704401 2.554576 3.755691 2.127118 3.056370 9 C 2.019427 2.391889 2.456070 2.676350 3.199794 10 H 2.390196 3.105223 2.542079 2.776844 2.922436 11 H 2.457322 2.545387 2.632925 3.479949 4.044596 12 C 2.676996 2.778999 3.479542 2.878405 3.572920 13 H 3.201852 2.926491 4.045286 3.574786 4.424309 14 C 3.145905 3.449022 4.035260 2.674850 3.196720 15 H 4.036254 4.166528 4.999361 3.478201 4.040473 16 H 3.447182 4.023689 4.163299 2.775086 2.918633 6 7 8 9 10 6 C 0.000000 7 H 1.076003 0.000000 8 H 1.074279 1.801356 0.000000 9 C 3.145544 4.036694 3.445368 0.000000 10 H 3.448606 4.167626 4.022067 1.074228 0.000000 11 H 4.035118 4.999824 4.161271 1.076034 1.801432 12 C 2.675093 3.478417 2.774865 1.389312 2.127657 13 H 3.198470 4.041518 2.920272 2.121256 3.056405 14 C 2.018099 2.455251 2.391058 2.412939 2.707363 15 H 2.455233 2.629331 2.545337 3.378652 3.758271 16 H 2.391089 2.545432 3.106403 2.707064 2.559130 11 12 13 14 15 11 H 0.000000 12 C 2.129630 0.000000 13 H 2.436378 1.075854 0.000000 14 C 3.378568 1.389489 2.121198 0.000000 15 H 4.250896 2.129948 2.436526 1.076039 0.000000 16 H 3.758024 2.127617 3.056268 1.074240 1.801385 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 0.978889 1.204765 -0.255910 2 1 0 0.826486 1.277703 -1.316778 3 1 0 1.303814 2.123310 0.200721 4 6 0 1.412036 -0.002581 0.277781 5 1 0 1.803595 -0.004476 1.279830 6 6 0 0.973762 -1.207304 -0.258014 7 1 0 1.296782 -2.128288 0.195008 8 1 0 0.818931 -1.276861 -1.318799 9 6 0 -0.974715 1.208110 0.255470 10 1 0 -0.820102 1.282204 1.315927 11 1 0 -1.298184 2.126952 -0.201634 12 6 0 -1.412459 0.001715 -0.276676 13 1 0 -1.806570 0.001049 -1.277745 14 6 0 -0.977321 -1.204827 0.257732 15 1 0 -1.303133 -2.123939 -0.197173 16 1 0 -0.822773 -1.276924 1.318349 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906274 4.0372641 2.4727406 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 231.7926096035 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) = -231.619321231 A.U. after 9 cycles Convg = 0.5484D-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 0.000265139 0.000097350 -0.000010805 2 1 -0.000055932 -0.000015613 0.000006072 3 1 -0.000005284 0.000000821 -0.000036920 4 6 -0.000046256 0.000121696 -0.000073613 5 1 -0.000008700 0.000014362 0.000000629 6 6 0.000005615 -0.000077120 -0.000018416 7 1 -0.000005079 0.000014449 0.000029585 8 1 0.000046157 0.000004781 0.000003991 9 6 -0.000173103 -0.000272979 0.000066100 10 1 -0.000002722 -0.000051477 0.000013981 11 1 0.000035106 0.000060710 0.000031606 12 6 -0.000096526 0.000071549 -0.000002853 13 1 0.000041225 0.000056570 -0.000028534 14 6 0.000028335 -0.000022958 -0.000035147 15 1 -0.000025775 -0.000020540 0.000045839 16 1 -0.000002201 0.000018398 0.000008485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272979 RMS 0.000073724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066780 RMS 0.000013921 Search for a saddle point. Step number 25 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 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.01137 0.00233 0.00793 0.02191 0.02582 Eigenvalues --- 0.03235 0.03351 0.03599 0.03690 0.04145 Eigenvalues --- 0.04322 0.04404 0.04456 0.04761 0.04871 Eigenvalues --- 0.05532 0.05581 0.05656 0.05940 0.06196 Eigenvalues --- 0.06661 0.06718 0.07174 0.08957 0.09459 Eigenvalues --- 0.09782 0.09924 0.11075 0.25177 0.25419 Eigenvalues --- 0.25806 0.26313 0.27120 0.27516 0.28338 Eigenvalues --- 0.28430 0.31485 0.32364 0.32669 0.32927 Eigenvalues --- 0.36525 0.36525 Eigenvectors required to have negative eigenvalues: R21 R22 R24 D106 R4 1 -0.31896 -0.24864 -0.22493 0.20702 0.20366 D100 D103 D109 R6 R26 1 0.19679 0.18859 0.16739 0.15750 -0.15329 RFO step: Lambda0=2.182284877D-07 Lambda=-1.55404528D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00088276 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03001 0.00000 0.00000 0.00005 0.00005 2.03006 R2 2.03338 -0.00003 0.00000 -0.00005 -0.00005 2.03333 R3 2.62538 -0.00007 0.00000 0.00006 0.00006 2.62544 R4 3.81616 0.00006 0.00000 0.00032 0.00032 3.81649 R5 4.51682 0.00004 0.00000 0.00194 0.00194 4.51875 R6 4.64367 0.00002 0.00000 -0.00065 -0.00065 4.64302 R7 5.05879 0.00000 0.00000 -0.00163 -0.00163 5.05716 R8 4.52001 0.00002 0.00000 0.00040 0.00040 4.52041 R9 5.25155 -0.00002 0.00000 -0.00416 -0.00417 5.24738 R10 4.64130 0.00004 0.00000 0.00042 0.00042 4.64172 R11 2.03304 0.00000 0.00000 0.00000 0.00000 2.03303 R12 2.62564 0.00003 0.00000 -0.00017 -0.00017 2.62547 R13 5.05757 0.00001 0.00000 -0.00025 -0.00025 5.05732 R14 5.24747 0.00000 0.00000 -0.00110 -0.00110 5.24638 R15 5.43940 0.00000 0.00000 -0.00001 -0.00001 5.43939 R16 5.05473 0.00002 0.00000 0.00179 0.00179 5.05652 R17 5.24415 0.00001 0.00000 0.00159 0.00159 5.24574 R18 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03334 R19 2.03009 -0.00001 0.00000 -0.00002 -0.00002 2.03007 R20 5.05519 0.00001 0.00000 0.00140 0.00140 5.05659 R21 3.81365 0.00000 0.00000 0.00221 0.00221 3.81587 R22 4.63972 0.00000 0.00000 0.00177 0.00177 4.64149 R23 4.51850 0.00000 0.00000 0.00073 0.00073 4.51923 R24 4.63975 0.00000 0.00000 0.00152 0.00152 4.64127 R25 5.24374 0.00002 0.00000 0.00179 0.00179 5.24552 R26 4.51844 0.00000 0.00000 0.00094 0.00094 4.51939 R27 2.03000 -0.00002 0.00000 0.00003 0.00003 2.03003 R28 2.03341 -0.00002 0.00000 -0.00005 -0.00005 2.03336 R29 2.62542 -0.00006 0.00000 -0.00001 -0.00001 2.62541 R30 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R31 2.62575 0.00002 0.00000 -0.00029 -0.00029 2.62546 R32 2.03342 0.00000 0.00000 -0.00004 -0.00004 2.03338 R33 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03001 A1 1.98665 -0.00001 0.00000 -0.00026 -0.00026 1.98639 A2 2.07442 0.00003 0.00000 -0.00021 -0.00021 2.07421 A3 2.14177 -0.00003 0.00000 0.00001 0.00001 2.14178 A4 1.43525 -0.00002 0.00000 0.00100 0.00100 1.43625 A5 2.07680 0.00000 0.00000 0.00054 0.00054 2.07734 A6 1.49126 0.00001 0.00000 0.00142 0.00142 1.49268 A7 1.52086 0.00000 0.00000 -0.00107 -0.00107 1.51979 A8 2.28720 -0.00002 0.00000 0.00049 0.00048 2.28768 A9 2.22252 0.00000 0.00000 -0.00013 -0.00014 2.22238 A10 0.76103 -0.00001 0.00000 -0.00008 -0.00008 0.76094 A11 0.85968 -0.00002 0.00000 0.00000 0.00000 0.85968 A12 0.85138 -0.00001 0.00000 0.00036 0.00036 0.85174 A13 2.06327 0.00000 0.00000 -0.00007 -0.00007 2.06319 A14 2.10253 0.00001 0.00000 -0.00012 -0.00012 2.10241 A15 1.68024 0.00001 0.00000 -0.00072 -0.00072 1.67952 A16 1.86715 0.00000 0.00000 -0.00044 -0.00044 1.86671 A17 2.06287 0.00000 0.00000 0.00015 0.00015 2.06301 A18 1.91042 0.00000 0.00000 -0.00109 -0.00109 1.90933 A19 1.51593 0.00000 0.00000 -0.00113 -0.00113 1.51480 A20 2.13715 0.00000 0.00000 -0.00013 -0.00013 2.13702 A21 1.90848 0.00000 0.00000 0.00045 0.00045 1.90893 A22 1.51381 0.00000 0.00000 0.00056 0.00056 1.51437 A23 1.67872 -0.00001 0.00000 0.00055 0.00055 1.67927 A24 1.86688 -0.00002 0.00000 -0.00013 -0.00013 1.86675 A25 0.93558 -0.00001 0.00000 -0.00029 -0.00029 0.93529 A26 1.03873 -0.00001 0.00000 -0.00054 -0.00054 1.03819 A27 0.77065 -0.00002 0.00000 0.00002 0.00002 0.77067 A28 1.03876 -0.00002 0.00000 -0.00050 -0.00050 1.03826 A29 0.95812 -0.00002 0.00000 -0.00080 -0.00080 0.95732 A30 0.77086 0.00000 0.00000 -0.00018 -0.00018 0.77067 A31 2.07727 0.00000 0.00000 0.00020 0.00020 2.07746 A32 2.07417 -0.00001 0.00000 0.00022 0.00022 2.07438 A33 2.22267 0.00000 0.00000 -0.00020 -0.00020 2.22247 A34 1.98623 0.00000 0.00000 0.00007 0.00007 1.98629 A35 2.28838 0.00000 0.00000 -0.00053 -0.00053 2.28785 A36 1.51919 0.00000 0.00000 0.00018 0.00018 1.51937 A37 1.49379 0.00000 0.00000 -0.00061 -0.00061 1.49318 A38 1.43704 0.00001 0.00000 -0.00086 -0.00086 1.43618 A39 2.14220 0.00000 0.00000 -0.00072 -0.00072 2.14148 A40 0.85222 0.00000 0.00000 -0.00023 -0.00023 0.85199 A41 0.85998 0.00000 0.00000 -0.00031 -0.00031 0.85967 A42 0.76124 0.00000 0.00000 -0.00019 -0.00019 0.76105 A43 0.76106 -0.00001 0.00000 -0.00014 -0.00014 0.76092 A44 0.85936 -0.00001 0.00000 -0.00003 -0.00003 0.85933 A45 2.13946 0.00000 0.00000 0.00114 0.00113 2.14059 A46 1.49301 -0.00002 0.00000 0.00053 0.00054 1.49355 A47 0.85187 -0.00002 0.00000 0.00014 0.00014 0.85201 A48 1.43314 0.00001 0.00000 0.00209 0.00209 1.43523 A49 1.52200 -0.00002 0.00000 -0.00159 -0.00159 1.52041 A50 2.22350 -0.00002 0.00000 -0.00098 -0.00098 2.22251 A51 2.28883 -0.00003 0.00000 -0.00041 -0.00041 2.28843 A52 1.98638 0.00000 0.00000 0.00005 0.00005 1.98644 A53 2.07529 0.00000 0.00000 -0.00024 -0.00024 2.07504 A54 2.07608 0.00001 0.00000 0.00053 0.00053 2.07662 A55 0.93505 -0.00001 0.00000 -0.00003 -0.00003 0.93502 A56 1.03753 -0.00001 0.00000 -0.00002 -0.00002 1.03750 A57 1.91212 -0.00001 0.00000 -0.00183 -0.00183 1.91028 A58 1.67850 -0.00001 0.00000 0.00075 0.00075 1.67925 A59 0.77016 0.00000 0.00000 0.00025 0.00025 0.77042 A60 1.03731 0.00000 0.00000 0.00005 0.00005 1.03736 A61 0.95591 0.00000 0.00000 -0.00001 -0.00001 0.95590 A62 1.51793 -0.00001 0.00000 -0.00209 -0.00209 1.51584 A63 1.86538 0.00000 0.00000 0.00052 0.00052 1.86590 A64 0.77069 0.00000 0.00000 -0.00010 -0.00010 0.77059 A65 2.13969 -0.00001 0.00000 -0.00119 -0.00119 2.13850 A66 1.67973 0.00001 0.00000 -0.00015 -0.00015 1.67958 A67 1.91026 -0.00001 0.00000 -0.00028 -0.00028 1.90997 A68 1.86563 0.00001 0.00000 0.00051 0.00051 1.86614 A69 1.51561 -0.00001 0.00000 -0.00019 -0.00019 1.51542 A70 2.06276 0.00000 0.00000 -0.00006 -0.00006 2.06271 A71 2.10368 0.00000 0.00000 -0.00028 -0.00028 2.10340 A72 2.06242 0.00000 0.00000 0.00032 0.00032 2.06274 A73 0.85248 0.00001 0.00000 -0.00030 -0.00030 0.85218 A74 0.85982 0.00000 0.00000 -0.00027 -0.00027 0.85955 A75 2.28836 0.00001 0.00000 -0.00039 -0.00039 2.28797 A76 0.76123 0.00000 0.00000 -0.00021 -0.00021 0.76103 A77 2.22286 0.00000 0.00000 -0.00032 -0.00032 2.22254 A78 1.51916 0.00000 0.00000 0.00031 0.00031 1.51946 A79 1.43713 0.00000 0.00000 -0.00097 -0.00097 1.43616 A80 1.49371 0.00001 0.00000 -0.00048 -0.00048 1.49323 A81 2.14228 0.00000 0.00000 -0.00088 -0.00088 2.14140 A82 2.07634 0.00001 0.00000 0.00048 0.00048 2.07681 A83 2.07495 -0.00001 0.00000 -0.00010 -0.00010 2.07485 A84 1.98628 0.00000 0.00000 0.00017 0.00017 1.98645 D1 2.86965 0.00001 0.00000 0.00160 0.00160 2.87125 D2 -0.62683 0.00001 0.00000 0.00149 0.00148 -0.62535 D3 -1.39026 0.00002 0.00000 0.00165 0.00165 -1.38861 D4 -1.74634 0.00002 0.00000 0.00200 0.00200 -1.74434 D5 0.31497 -0.00001 0.00000 0.00155 0.00155 0.31653 D6 3.10168 -0.00001 0.00000 0.00144 0.00144 3.10312 D7 2.33825 -0.00001 0.00000 0.00160 0.00160 2.33985 D8 1.98217 -0.00001 0.00000 0.00195 0.00195 1.98412 D9 -1.61444 0.00000 0.00000 0.00277 0.00277 -1.61168 D10 1.17226 0.00000 0.00000 0.00265 0.00265 1.17492 D11 0.40884 0.00000 0.00000 0.00282 0.00282 0.41165 D12 0.05275 0.00000 0.00000 0.00316 0.00316 0.05592 D13 -2.54913 -0.00001 0.00000 -0.00154 -0.00154 -2.55066 D14 -3.00846 -0.00001 0.00000 -0.00137 -0.00137 -3.00983 D15 1.98530 0.00000 0.00000 -0.00243 -0.00243 1.98287 D16 -2.15394 -0.00001 0.00000 -0.00235 -0.00235 -2.15629 D17 -2.07383 0.00000 0.00000 0.00215 0.00215 -2.07168 D18 -2.53316 0.00000 0.00000 0.00232 0.00232 -2.53084 D19 2.46060 0.00001 0.00000 0.00126 0.00126 2.46186 D20 -1.67864 0.00000 0.00000 0.00133 0.00133 -1.67731 D21 -3.10248 0.00000 0.00000 0.00244 0.00244 -3.10004 D22 2.72138 0.00000 0.00000 0.00260 0.00260 2.72398 D23 1.43195 0.00001 0.00000 0.00155 0.00155 1.43350 D24 -2.70729 0.00000 0.00000 0.00162 0.00162 -2.70567 D25 -2.02741 0.00001 0.00000 -0.00209 -0.00209 -2.02950 D26 -3.10467 0.00000 0.00000 0.00108 0.00108 -3.10359 D27 0.62437 0.00000 0.00000 0.00017 0.00017 0.62454 D28 -1.17722 0.00000 0.00000 0.00138 0.00138 -1.17584 D29 -0.31788 0.00000 0.00000 0.00092 0.00092 -0.31696 D30 -2.87203 0.00000 0.00000 0.00001 0.00001 -2.87202 D31 1.60957 0.00000 0.00000 0.00122 0.00122 1.61079 D32 -2.34235 0.00001 0.00000 0.00181 0.00181 -2.34054 D33 1.38669 0.00001 0.00000 0.00090 0.00090 1.38759 D34 -0.41490 0.00001 0.00000 0.00211 0.00211 -0.41279 D35 -1.98731 0.00001 0.00000 0.00228 0.00228 -1.98503 D36 1.74173 0.00001 0.00000 0.00138 0.00138 1.74310 D37 -0.05986 0.00001 0.00000 0.00259 0.00259 -0.05727 D38 2.46252 0.00000 0.00000 0.00090 0.00090 2.46342 D39 1.43389 0.00000 0.00000 0.00115 0.00115 1.43504 D40 1.98751 -0.00002 0.00000 -0.00248 -0.00248 1.98503 D41 -1.67672 -0.00001 0.00000 0.00095 0.00095 -1.67577 D42 -2.70534 -0.00001 0.00000 0.00119 0.00119 -2.70415 D43 -2.15172 -0.00003 0.00000 -0.00244 -0.00244 -2.15416 D44 -2.07288 0.00000 0.00000 0.00216 0.00216 -2.07072 D45 -3.10150 0.00000 0.00000 0.00240 0.00240 -3.09909 D46 -2.54788 -0.00002 0.00000 -0.00123 -0.00123 -2.54911 D47 -2.53169 -0.00001 0.00000 0.00211 0.00211 -2.52958 D48 2.72288 0.00000 0.00000 0.00236 0.00236 2.72524 D49 -3.00669 -0.00002 0.00000 -0.00127 -0.00127 -3.00797 D50 -0.90526 0.00000 0.00000 0.00215 0.00215 -0.90311 D51 2.42057 -0.00001 0.00000 -0.00014 -0.00014 2.42043 D52 -2.41978 0.00000 0.00000 -0.00029 -0.00029 -2.42007 D53 -3.13877 -0.00001 0.00000 -0.00229 -0.00229 -3.14105 D54 1.69507 0.00002 0.00000 0.00241 0.00241 1.69748 D55 3.13790 0.00003 0.00000 0.00227 0.00227 3.14017 D56 2.41892 0.00001 0.00000 0.00027 0.00027 2.41919 D57 3.14107 0.00000 0.00000 0.00121 0.00121 -3.14091 D58 -1.69929 0.00001 0.00000 0.00106 0.00106 -1.69823 D59 -2.41827 -0.00001 0.00000 -0.00094 -0.00094 -2.41921 D60 2.70340 0.00000 0.00000 0.00040 0.00040 2.70381 D61 1.67506 0.00000 0.00000 0.00042 0.00042 1.67548 D62 2.15601 0.00000 0.00000 -0.00093 -0.00093 2.15509 D63 -1.43534 0.00000 0.00000 0.00013 0.00013 -1.43521 D64 -2.46368 0.00000 0.00000 0.00015 0.00015 -2.46353 D65 -1.98273 0.00000 0.00000 -0.00120 -0.00120 -1.98392 D66 3.09627 0.00001 0.00000 0.00188 0.00188 3.09815 D67 2.06792 0.00001 0.00000 0.00190 0.00190 2.06982 D68 2.54887 0.00001 0.00000 0.00056 0.00056 2.54943 D69 -2.72844 0.00001 0.00000 0.00217 0.00217 -2.72627 D70 2.52640 0.00001 0.00000 0.00218 0.00218 2.52858 D71 3.00735 0.00001 0.00000 0.00084 0.00084 3.00819 D72 2.55143 -0.00001 0.00000 -0.00033 -0.00033 2.55110 D73 3.01019 -0.00001 0.00000 -0.00001 -0.00001 3.01018 D74 2.15954 -0.00002 0.00000 -0.00222 -0.00222 2.15732 D75 -1.97937 -0.00002 0.00000 -0.00246 -0.00246 -1.98183 D76 3.09807 -0.00001 0.00000 0.00119 0.00119 3.09926 D77 -2.72636 -0.00001 0.00000 0.00152 0.00152 -2.72484 D78 2.70618 -0.00002 0.00000 -0.00069 -0.00069 2.70549 D79 -1.43273 -0.00001 0.00000 -0.00093 -0.00093 -1.43367 D80 2.06966 0.00000 0.00000 0.00120 0.00120 2.07086 D81 2.52842 0.00000 0.00000 0.00152 0.00152 2.52995 D82 1.67777 -0.00001 0.00000 -0.00069 -0.00069 1.67708 D83 -2.46114 -0.00001 0.00000 -0.00093 -0.00093 -2.46207 D84 -2.03081 0.00000 0.00000 0.00098 0.00098 -2.02983 D85 -0.90035 0.00000 0.00000 -0.00149 -0.00149 -0.90184 D86 0.40773 0.00001 0.00000 0.00345 0.00345 0.41118 D87 0.05114 0.00001 0.00000 0.00395 0.00395 0.05509 D88 -1.61716 0.00001 0.00000 0.00391 0.00391 -1.61325 D89 1.17008 0.00001 0.00000 0.00393 0.00393 1.17401 D90 -1.38980 0.00001 0.00000 0.00135 0.00135 -1.38845 D91 -1.74639 0.00001 0.00000 0.00185 0.00185 -1.74454 D92 2.86850 0.00001 0.00000 0.00181 0.00181 2.87031 D93 -0.62745 0.00001 0.00000 0.00182 0.00182 -0.62562 D94 2.33901 -0.00002 0.00000 0.00070 0.00070 2.33971 D95 1.98242 -0.00002 0.00000 0.00120 0.00120 1.98363 D96 0.31413 -0.00001 0.00000 0.00116 0.00116 0.31529 D97 3.10136 -0.00002 0.00000 0.00118 0.00118 3.10254 D98 -0.41422 0.00001 0.00000 0.00180 0.00180 -0.41242 D99 -2.34085 -0.00001 0.00000 0.00113 0.00113 -2.33972 D100 1.38835 0.00000 0.00000 0.00006 0.00006 1.38841 D101 -0.05884 0.00000 0.00000 0.00230 0.00230 -0.05653 D102 -1.98546 -0.00001 0.00000 0.00162 0.00162 -1.98384 D103 1.74374 0.00000 0.00000 0.00056 0.00056 1.74430 D104 -1.17535 -0.00001 0.00000 0.00028 0.00028 -1.17506 D105 -3.10197 -0.00002 0.00000 -0.00040 -0.00040 -3.10237 D106 0.62723 -0.00002 0.00000 -0.00146 -0.00146 0.62577 D107 1.61196 -0.00001 0.00000 0.00022 0.00022 1.61218 D108 -0.31467 -0.00002 0.00000 -0.00046 -0.00046 -0.31512 D109 -2.86865 -0.00002 0.00000 -0.00152 -0.00152 -2.87017 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005204 0.001800 NO RMS Displacement 0.000883 0.001200 YES Predicted change in Energy=-6.678436D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047070 1.546276 -0.285243 2 1 0 -0.131270 1.491213 -1.343167 3 1 0 -0.244790 2.483073 0.156325 4 6 0 1.128945 0.857409 0.248821 5 1 0 1.453153 1.111387 1.242705 6 6 0 1.503215 -0.376437 -0.268683 7 1 0 2.322425 -0.906242 0.185160 8 1 0 1.410014 -0.545191 -1.325510 9 6 0 -1.503708 0.376900 0.268311 10 1 0 -1.411406 0.547233 1.324943 11 1 0 -2.322855 0.905517 -0.187058 12 6 0 -1.128972 -0.857310 -0.247896 13 1 0 -1.454065 -1.112565 -1.241180 14 6 0 -0.046714 -1.545997 0.285660 15 1 0 0.244712 -2.482701 -0.156458 16 1 0 0.132812 -1.491094 1.343363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074262 0.000000 3 H 1.075990 1.801430 0.000000 4 C 1.389322 2.127034 2.130373 0.000000 5 H 2.121515 3.056370 2.438188 1.075835 0.000000 6 C 2.411940 2.704473 3.378306 1.389339 2.121419 7 H 3.378367 3.755555 4.251927 2.130472 2.438209 8 H 2.704442 2.553979 3.755609 2.127159 3.056442 9 C 2.019598 2.392100 2.456294 2.676216 3.198741 10 H 2.391222 3.106229 2.544433 2.776263 2.920742 11 H 2.456981 2.546109 2.631529 3.479544 4.042875 12 C 2.676134 2.776795 3.478984 2.878399 3.572818 13 H 3.199478 2.922302 4.042769 3.573911 4.423524 14 C 3.145930 3.447444 4.036009 2.675797 3.198003 15 H 4.035877 4.164328 4.999635 3.478858 4.041714 16 H 3.447510 4.022603 4.164810 2.775926 2.919989 6 7 8 9 10 6 C 0.000000 7 H 1.075998 0.000000 8 H 1.074266 1.801381 0.000000 9 C 3.146024 4.036417 3.446780 0.000000 10 H 3.447873 4.165716 4.022276 1.074246 0.000000 11 H 4.035948 4.999964 4.163525 1.076010 1.801458 12 C 2.675833 3.478804 2.775810 1.389306 2.127518 13 H 3.198928 4.042140 2.920955 2.121210 3.056426 14 C 2.019269 2.456056 2.391556 2.412605 2.706308 15 H 2.456171 2.630365 2.545301 3.378567 3.757362 16 H 2.391475 2.545170 3.106261 2.706166 2.557289 11 12 13 14 15 11 H 0.000000 12 C 2.129933 0.000000 13 H 2.436929 1.075850 0.000000 14 C 3.378490 1.389336 2.121259 0.000000 15 H 4.251276 2.130085 2.437157 1.076016 0.000000 16 H 3.757157 2.127413 3.056358 1.074234 1.801462 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 0.976019 1.206526 -0.256738 2 1 0 0.822497 1.277655 -1.317592 3 1 0 1.299179 2.126555 0.198091 4 6 0 1.412139 0.000680 0.278006 5 1 0 1.803270 0.000610 1.280223 6 6 0 0.977100 -1.205414 -0.257103 7 1 0 1.301376 -2.125372 0.197095 8 1 0 0.822871 -1.276324 -1.317873 9 6 0 -0.977272 1.205829 0.256515 10 1 0 -0.822804 1.278541 1.317108 11 1 0 -1.302183 2.124811 -0.199228 12 6 0 -1.412187 -0.000846 -0.277298 13 1 0 -1.804806 -0.001265 -1.278948 14 6 0 -0.975642 -1.206776 0.256946 15 1 0 -1.299080 -2.126464 -0.198436 16 1 0 -0.821265 -1.278747 1.317591 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908684 4.0362810 2.4727073 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 231.7875610198 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) = -231.619322062 A.U. after 10 cycles Convg = 0.5630D-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 0.000099199 0.000064053 -0.000020810 2 1 -0.000032810 0.000006726 0.000012499 3 1 0.000011403 -0.000001738 0.000019859 4 6 -0.000002105 0.000023943 -0.000064080 5 1 0.000014859 0.000021372 -0.000008864 6 6 0.000039847 -0.000003942 -0.000009960 7 1 -0.000003203 0.000025029 0.000029221 8 1 0.000028694 0.000009143 0.000005632 9 6 -0.000039028 -0.000085010 0.000000564 10 1 -0.000012420 -0.000036003 0.000000856 11 1 0.000016808 0.000029042 0.000009603 12 6 -0.000082969 -0.000041134 0.000027078 13 1 0.000017499 0.000012110 -0.000009537 14 6 -0.000029592 -0.000016377 -0.000020722 15 1 -0.000015202 -0.000005160 0.000020313 16 1 -0.000010980 -0.000002052 0.000008348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099199 RMS 0.000032101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025491 RMS 0.000006823 Search for a saddle point. Step number 26 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 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01009 0.00225 0.00825 0.01935 0.02512 Eigenvalues --- 0.03235 0.03313 0.03589 0.03692 0.04142 Eigenvalues --- 0.04322 0.04397 0.04453 0.04757 0.04863 Eigenvalues --- 0.05531 0.05579 0.05657 0.05926 0.06191 Eigenvalues --- 0.06649 0.06708 0.07169 0.08945 0.09458 Eigenvalues --- 0.09778 0.09918 0.11070 0.25177 0.25415 Eigenvalues --- 0.25784 0.26315 0.27120 0.27515 0.28338 Eigenvalues --- 0.28436 0.31490 0.32311 0.32666 0.32927 Eigenvalues --- 0.36525 0.36525 Eigenvectors required to have negative eigenvalues: R21 R22 R24 R4 D106 1 -0.30441 -0.23571 -0.21604 0.20877 0.20369 D100 D103 D109 R6 R26 1 0.19765 0.19192 0.17042 0.15743 -0.14593 RFO step: Lambda0=1.086395225D-08 Lambda=-3.35275611D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024651 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03006 0.00000 0.00000 -0.00002 -0.00001 2.03005 R2 2.03333 -0.00001 0.00000 -0.00001 -0.00001 2.03332 R3 2.62544 -0.00003 0.00000 -0.00007 -0.00007 2.62537 R4 3.81649 0.00002 0.00000 0.00084 0.00084 3.81733 R5 4.51875 0.00002 0.00000 0.00111 0.00111 4.51987 R6 4.64302 0.00000 0.00000 0.00014 0.00014 4.64316 R7 5.05716 0.00002 0.00000 0.00024 0.00024 5.05740 R8 4.52041 0.00000 0.00000 0.00022 0.00022 4.52064 R9 5.24738 0.00000 0.00000 -0.00082 -0.00082 5.24656 R10 4.64172 0.00002 0.00000 0.00076 0.00076 4.64248 R11 2.03303 0.00000 0.00000 0.00001 0.00001 2.03304 R12 2.62547 -0.00001 0.00000 -0.00006 -0.00006 2.62541 R13 5.05732 0.00000 0.00000 0.00037 0.00037 5.05769 R14 5.24638 0.00000 0.00000 0.00014 0.00014 5.24652 R15 5.43939 0.00001 0.00000 0.00040 0.00040 5.43979 R16 5.05652 0.00001 0.00000 0.00090 0.00090 5.05743 R17 5.24574 0.00001 0.00000 0.00067 0.00067 5.24641 R18 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R19 2.03007 -0.00001 0.00000 -0.00002 -0.00002 2.03005 R20 5.05659 0.00001 0.00000 0.00095 0.00095 5.05754 R21 3.81587 0.00001 0.00000 0.00126 0.00126 3.81713 R22 4.64149 0.00001 0.00000 0.00116 0.00116 4.64265 R23 4.51923 0.00001 0.00000 0.00065 0.00065 4.51988 R24 4.64127 0.00001 0.00000 0.00100 0.00100 4.64228 R25 5.24552 0.00001 0.00000 0.00107 0.00107 5.24659 R26 4.51939 0.00001 0.00000 0.00081 0.00081 4.52019 R27 2.03003 -0.00002 0.00000 0.00000 0.00000 2.03003 R28 2.03336 0.00000 0.00000 -0.00002 -0.00002 2.03335 R29 2.62541 -0.00002 0.00000 -0.00005 -0.00005 2.62536 R30 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R31 2.62546 0.00000 0.00000 -0.00007 -0.00007 2.62539 R32 2.03338 -0.00001 0.00000 -0.00002 -0.00002 2.03336 R33 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 A1 1.98639 0.00000 0.00000 0.00006 0.00006 1.98645 A2 2.07421 0.00001 0.00000 0.00011 0.00011 2.07432 A3 2.14178 -0.00002 0.00000 -0.00039 -0.00039 2.14139 A4 1.43625 -0.00001 0.00000 -0.00007 -0.00007 1.43618 A5 2.07734 0.00000 0.00000 0.00009 0.00009 2.07743 A6 1.49268 0.00001 0.00000 0.00033 0.00033 1.49302 A7 1.51979 0.00000 0.00000 -0.00024 -0.00024 1.51955 A8 2.28768 -0.00001 0.00000 0.00001 0.00001 2.28769 A9 2.22238 0.00000 0.00000 -0.00013 -0.00013 2.22225 A10 0.76094 0.00000 0.00000 -0.00009 -0.00009 0.76086 A11 0.85968 -0.00001 0.00000 -0.00015 -0.00015 0.85953 A12 0.85174 0.00000 0.00000 0.00001 0.00001 0.85175 A13 2.06319 0.00000 0.00000 -0.00009 -0.00009 2.06310 A14 2.10241 0.00001 0.00000 0.00018 0.00018 2.10259 A15 1.67952 0.00000 0.00000 -0.00010 -0.00010 1.67942 A16 1.86671 0.00000 0.00000 -0.00009 -0.00009 1.86662 A17 2.06301 0.00000 0.00000 -0.00002 -0.00002 2.06299 A18 1.90933 0.00000 0.00000 -0.00019 -0.00019 1.90915 A19 1.51480 0.00001 0.00000 -0.00016 -0.00016 1.51464 A20 2.13702 0.00000 0.00000 0.00007 0.00007 2.13709 A21 1.90893 0.00000 0.00000 0.00019 0.00019 1.90913 A22 1.51437 0.00000 0.00000 0.00025 0.00025 1.51462 A23 1.67927 0.00000 0.00000 0.00018 0.00018 1.67945 A24 1.86675 -0.00001 0.00000 -0.00006 -0.00006 1.86669 A25 0.93529 -0.00001 0.00000 -0.00018 -0.00018 0.93511 A26 1.03819 -0.00001 0.00000 -0.00027 -0.00027 1.03792 A27 0.77067 -0.00001 0.00000 -0.00008 -0.00008 0.77059 A28 1.03826 -0.00001 0.00000 -0.00028 -0.00028 1.03798 A29 0.95732 -0.00001 0.00000 -0.00037 -0.00037 0.95695 A30 0.77067 0.00000 0.00000 -0.00010 -0.00010 0.77057 A31 2.07746 0.00000 0.00000 -0.00007 -0.00007 2.07739 A32 2.07438 0.00000 0.00000 0.00011 0.00011 2.07450 A33 2.22247 0.00000 0.00000 -0.00020 -0.00020 2.22226 A34 1.98629 0.00000 0.00000 0.00015 0.00015 1.98645 A35 2.28785 0.00000 0.00000 -0.00021 -0.00021 2.28764 A36 1.51937 0.00000 0.00000 0.00014 0.00014 1.51950 A37 1.49318 0.00000 0.00000 -0.00019 -0.00019 1.49300 A38 1.43618 0.00000 0.00000 -0.00021 -0.00021 1.43597 A39 2.14148 0.00000 0.00000 -0.00026 -0.00026 2.14122 A40 0.85199 0.00000 0.00000 -0.00017 -0.00017 0.85182 A41 0.85967 0.00000 0.00000 -0.00019 -0.00019 0.85948 A42 0.76105 0.00000 0.00000 -0.00015 -0.00015 0.76091 A43 0.76092 0.00000 0.00000 -0.00008 -0.00008 0.76084 A44 0.85933 0.00000 0.00000 -0.00005 -0.00005 0.85928 A45 2.14059 0.00000 0.00000 0.00025 0.00025 2.14084 A46 1.49355 -0.00001 0.00000 -0.00011 -0.00011 1.49344 A47 0.85201 -0.00001 0.00000 -0.00009 -0.00009 0.85192 A48 1.43523 0.00001 0.00000 0.00049 0.00049 1.43572 A49 1.52041 -0.00001 0.00000 -0.00053 -0.00053 1.51988 A50 2.22251 0.00000 0.00000 -0.00030 -0.00030 2.22221 A51 2.28843 -0.00002 0.00000 -0.00039 -0.00039 2.28803 A52 1.98644 0.00000 0.00000 0.00008 0.00008 1.98651 A53 2.07504 -0.00001 0.00000 -0.00010 -0.00010 2.07494 A54 2.07662 0.00001 0.00000 0.00024 0.00024 2.07686 A55 0.93502 -0.00001 0.00000 -0.00009 -0.00009 0.93493 A56 1.03750 -0.00001 0.00000 -0.00005 -0.00005 1.03745 A57 1.91028 0.00000 0.00000 -0.00039 -0.00039 1.90990 A58 1.67925 -0.00001 0.00000 0.00017 0.00017 1.67942 A59 0.77042 0.00000 0.00000 0.00003 0.00003 0.77045 A60 1.03736 0.00000 0.00000 0.00002 0.00002 1.03738 A61 0.95590 0.00000 0.00000 0.00008 0.00008 0.95598 A62 1.51584 0.00000 0.00000 -0.00043 -0.00043 1.51541 A63 1.86590 0.00000 0.00000 0.00021 0.00021 1.86610 A64 0.77059 -0.00001 0.00000 -0.00009 -0.00009 0.77049 A65 2.13850 -0.00001 0.00000 -0.00029 -0.00029 2.13821 A66 1.67958 -0.00001 0.00000 -0.00005 -0.00005 1.67953 A67 1.90997 0.00000 0.00000 -0.00003 -0.00003 1.90994 A68 1.86614 0.00000 0.00000 0.00015 0.00015 1.86629 A69 1.51542 0.00000 0.00000 0.00004 0.00004 1.51546 A70 2.06271 0.00000 0.00000 0.00006 0.00006 2.06276 A71 2.10340 -0.00001 0.00000 -0.00011 -0.00011 2.10329 A72 2.06274 0.00000 0.00000 0.00010 0.00010 2.06284 A73 0.85218 -0.00001 0.00000 -0.00021 -0.00021 0.85197 A74 0.85955 -0.00001 0.00000 -0.00015 -0.00015 0.85940 A75 2.28797 0.00000 0.00000 -0.00010 -0.00010 2.28787 A76 0.76103 0.00000 0.00000 -0.00013 -0.00013 0.76090 A77 2.22254 0.00000 0.00000 -0.00016 -0.00016 2.22239 A78 1.51946 0.00000 0.00000 0.00021 0.00021 1.51968 A79 1.43616 0.00000 0.00000 -0.00035 -0.00035 1.43581 A80 1.49323 0.00000 0.00000 -0.00005 -0.00005 1.49319 A81 2.14140 0.00000 0.00000 -0.00039 -0.00039 2.14101 A82 2.07681 0.00000 0.00000 0.00016 0.00016 2.07697 A83 2.07485 0.00000 0.00000 -0.00006 -0.00006 2.07479 A84 1.98645 0.00000 0.00000 0.00007 0.00007 1.98652 D1 2.87125 0.00000 0.00000 0.00051 0.00051 2.87176 D2 -0.62535 0.00001 0.00000 0.00071 0.00071 -0.62463 D3 -1.38861 0.00001 0.00000 0.00064 0.00064 -1.38797 D4 -1.74434 0.00001 0.00000 0.00072 0.00072 -1.74363 D5 0.31653 -0.00001 0.00000 0.00002 0.00002 0.31655 D6 3.10312 -0.00001 0.00000 0.00022 0.00022 3.10334 D7 2.33985 -0.00001 0.00000 0.00015 0.00015 2.34000 D8 1.98412 -0.00001 0.00000 0.00023 0.00023 1.98434 D9 -1.61168 -0.00001 0.00000 0.00041 0.00041 -1.61127 D10 1.17492 0.00000 0.00000 0.00061 0.00061 1.17553 D11 0.41165 0.00000 0.00000 0.00054 0.00054 0.41219 D12 0.05592 0.00000 0.00000 0.00062 0.00062 0.05653 D13 -2.55066 0.00000 0.00000 -0.00017 -0.00017 -2.55083 D14 -3.00983 0.00000 0.00000 -0.00007 -0.00007 -3.00990 D15 1.98287 0.00001 0.00000 -0.00037 -0.00037 1.98250 D16 -2.15629 0.00000 0.00000 -0.00031 -0.00031 -2.15660 D17 -2.07168 0.00000 0.00000 0.00056 0.00056 -2.07112 D18 -2.53084 0.00000 0.00000 0.00066 0.00066 -2.53019 D19 2.46186 0.00001 0.00000 0.00036 0.00036 2.46221 D20 -1.67731 0.00000 0.00000 0.00042 0.00042 -1.67689 D21 -3.10004 0.00000 0.00000 0.00062 0.00062 -3.09942 D22 2.72398 0.00000 0.00000 0.00071 0.00071 2.72470 D23 1.43350 0.00001 0.00000 0.00041 0.00041 1.43391 D24 -2.70567 0.00000 0.00000 0.00047 0.00047 -2.70519 D25 -2.02950 0.00001 0.00000 -0.00042 -0.00042 -2.02992 D26 -3.10359 0.00000 0.00000 0.00038 0.00038 -3.10321 D27 0.62454 0.00000 0.00000 -0.00001 -0.00001 0.62453 D28 -1.17584 0.00000 0.00000 0.00034 0.00034 -1.17550 D29 -0.31696 0.00000 0.00000 0.00057 0.00057 -0.31639 D30 -2.87202 0.00000 0.00000 0.00017 0.00017 -2.87185 D31 1.61079 0.00001 0.00000 0.00053 0.00053 1.61132 D32 -2.34054 0.00000 0.00000 0.00068 0.00068 -2.33986 D33 1.38759 0.00001 0.00000 0.00029 0.00029 1.38787 D34 -0.41279 0.00001 0.00000 0.00064 0.00064 -0.41215 D35 -1.98503 0.00000 0.00000 0.00080 0.00080 -1.98423 D36 1.74310 0.00000 0.00000 0.00040 0.00040 1.74351 D37 -0.05727 0.00001 0.00000 0.00076 0.00076 -0.05652 D38 2.46342 -0.00001 0.00000 0.00006 0.00006 2.46347 D39 1.43504 -0.00001 0.00000 0.00010 0.00010 1.43515 D40 1.98503 -0.00001 0.00000 -0.00076 -0.00076 1.98427 D41 -1.67577 -0.00001 0.00000 0.00006 0.00006 -1.67572 D42 -2.70415 -0.00001 0.00000 0.00010 0.00010 -2.70405 D43 -2.15416 -0.00001 0.00000 -0.00076 -0.00076 -2.15492 D44 -2.07072 -0.00001 0.00000 0.00039 0.00039 -2.07033 D45 -3.09909 -0.00001 0.00000 0.00043 0.00043 -3.09866 D46 -2.54911 -0.00001 0.00000 -0.00042 -0.00042 -2.54954 D47 -2.52958 -0.00001 0.00000 0.00036 0.00036 -2.52922 D48 2.72524 -0.00001 0.00000 0.00041 0.00041 2.72564 D49 -3.00797 -0.00001 0.00000 -0.00045 -0.00045 -3.00842 D50 -0.90311 0.00000 0.00000 0.00043 0.00043 -0.90268 D51 2.42043 -0.00001 0.00000 -0.00017 -0.00017 2.42026 D52 -2.42007 0.00000 0.00000 0.00002 0.00002 -2.42006 D53 -3.14105 0.00000 0.00000 -0.00054 -0.00054 3.14159 D54 1.69748 0.00000 0.00000 0.00055 0.00055 1.69803 D55 3.14017 0.00001 0.00000 0.00074 0.00074 3.14091 D56 2.41919 0.00001 0.00000 0.00018 0.00018 2.41937 D57 -3.14091 -0.00001 0.00000 0.00008 0.00008 -3.14083 D58 -1.69823 0.00000 0.00000 0.00027 0.00027 -1.69796 D59 -2.41921 0.00000 0.00000 -0.00029 -0.00029 -2.41950 D60 2.70381 0.00001 0.00000 0.00031 0.00031 2.70411 D61 1.67548 0.00001 0.00000 0.00031 0.00031 1.67579 D62 2.15509 0.00001 0.00000 -0.00006 -0.00006 2.15502 D63 -1.43521 0.00000 0.00000 0.00022 0.00022 -1.43498 D64 -2.46353 0.00000 0.00000 0.00022 0.00022 -2.46331 D65 -1.98392 0.00000 0.00000 -0.00015 -0.00015 -1.98407 D66 3.09815 0.00001 0.00000 0.00063 0.00063 3.09878 D67 2.06982 0.00000 0.00000 0.00063 0.00063 2.07045 D68 2.54943 0.00000 0.00000 0.00026 0.00026 2.54969 D69 -2.72627 0.00001 0.00000 0.00072 0.00072 -2.72556 D70 2.52858 0.00000 0.00000 0.00071 0.00071 2.52930 D71 3.00819 0.00000 0.00000 0.00034 0.00034 3.00854 D72 2.55110 -0.00001 0.00000 -0.00040 -0.00040 2.55070 D73 3.01018 -0.00001 0.00000 -0.00038 -0.00038 3.00981 D74 2.15732 -0.00001 0.00000 -0.00091 -0.00091 2.15641 D75 -1.98183 -0.00001 0.00000 -0.00089 -0.00089 -1.98272 D76 3.09926 0.00000 0.00000 0.00020 0.00020 3.09946 D77 -2.72484 0.00000 0.00000 0.00022 0.00022 -2.72462 D78 2.70549 -0.00001 0.00000 -0.00031 -0.00032 2.70517 D79 -1.43367 -0.00001 0.00000 -0.00029 -0.00029 -1.43396 D80 2.07086 0.00000 0.00000 0.00023 0.00023 2.07109 D81 2.52995 0.00000 0.00000 0.00025 0.00025 2.53020 D82 1.67708 0.00000 0.00000 -0.00028 -0.00028 1.67680 D83 -2.46207 0.00000 0.00000 -0.00026 -0.00026 -2.46233 D84 -2.02983 0.00000 0.00000 0.00026 0.00026 -2.02956 D85 -0.90184 0.00000 0.00000 -0.00050 -0.00050 -0.90234 D86 0.41118 0.00000 0.00000 0.00077 0.00077 0.41195 D87 0.05509 0.00000 0.00000 0.00097 0.00097 0.05606 D88 -1.61325 0.00000 0.00000 0.00082 0.00082 -1.61243 D89 1.17401 0.00000 0.00000 0.00099 0.00099 1.17499 D90 -1.38845 0.00000 0.00000 0.00036 0.00036 -1.38809 D91 -1.74454 0.00000 0.00000 0.00056 0.00056 -1.74397 D92 2.87031 0.00000 0.00000 0.00041 0.00041 2.87072 D93 -0.62562 0.00000 0.00000 0.00058 0.00058 -0.62504 D94 2.33971 -0.00001 0.00000 -0.00007 -0.00007 2.33965 D95 1.98363 -0.00001 0.00000 0.00014 0.00014 1.98376 D96 0.31529 0.00000 0.00000 -0.00001 -0.00001 0.31527 D97 3.10254 -0.00001 0.00000 0.00016 0.00015 3.10269 D98 -0.41242 0.00001 0.00000 0.00056 0.00056 -0.41186 D99 -2.33972 0.00000 0.00000 0.00021 0.00021 -2.33952 D100 1.38841 0.00000 0.00000 -0.00013 -0.00013 1.38829 D101 -0.05653 0.00000 0.00000 0.00059 0.00059 -0.05594 D102 -1.98384 -0.00001 0.00000 0.00024 0.00024 -1.98360 D103 1.74430 0.00000 0.00000 -0.00009 -0.00009 1.74421 D104 -1.17506 0.00000 0.00000 0.00008 0.00008 -1.17498 D105 -3.10237 0.00000 0.00000 -0.00027 -0.00027 -3.10264 D106 0.62577 0.00000 0.00000 -0.00060 -0.00060 0.62516 D107 1.61218 0.00000 0.00000 0.00024 0.00024 1.61242 D108 -0.31512 -0.00001 0.00000 -0.00011 -0.00011 -0.31523 D109 -2.87017 -0.00001 0.00000 -0.00044 -0.00044 -2.87061 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001277 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-1.622131D-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) 2.0196 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3912 -DE/DX = 0.0 ! ! R6 R(1,11) 2.457 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6761 -DE/DX = 0.0 ! ! R8 R(2,9) 2.3921 -DE/DX = 0.0 ! ! R9 R(2,12) 2.7768 -DE/DX = 0.0 ! ! R10 R(3,9) 2.4563 -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) 2.6762 -DE/DX = 0.0 ! ! R14 R(4,10) 2.7763 -DE/DX = 0.0 ! ! R15 R(4,12) 2.8784 -DE/DX = 0.0 ! ! R16 R(4,14) 2.6758 -DE/DX = 0.0 ! ! R17 R(4,16) 2.7759 -DE/DX = 0.0 ! ! R18 R(6,7) 1.076 -DE/DX = 0.0 ! ! R19 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R20 R(6,12) 2.6758 -DE/DX = 0.0 ! ! R21 R(6,14) 2.0193 -DE/DX = 0.0 ! ! R22 R(6,15) 2.4562 -DE/DX = 0.0 ! ! R23 R(6,16) 2.3915 -DE/DX = 0.0 ! ! R24 R(7,14) 2.4561 -DE/DX = 0.0 ! ! R25 R(8,12) 2.7758 -DE/DX = 0.0 ! ! R26 R(8,14) 2.3916 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0742 -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) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.812 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8435 -DE/DX = 0.0 ! ! A3 A(2,1,10) 122.7151 -DE/DX = 0.0 ! ! A4 A(2,1,11) 82.291 -DE/DX = 0.0 ! ! A5 A(3,1,4) 119.0228 -DE/DX = 0.0 ! ! A6 A(3,1,10) 85.5244 -DE/DX = 0.0 ! ! A7 A(3,1,11) 87.0777 -DE/DX = 0.0 ! ! A8 A(3,1,12) 131.0745 -DE/DX = 0.0 ! ! A9 A(4,1,11) 127.333 -DE/DX = 0.0 ! ! A10 A(10,1,11) 43.5989 -DE/DX = 0.0 ! ! A11 A(10,1,12) 49.256 -DE/DX = 0.0 ! ! A12 A(11,1,12) 48.8012 -DE/DX = 0.0 ! ! A13 A(1,4,5) 118.2122 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.4593 -DE/DX = 0.0 ! ! A15 A(1,4,14) 96.2293 -DE/DX = 0.0 ! ! A16 A(1,4,16) 106.9548 -DE/DX = 0.0 ! ! A17 A(5,4,6) 118.202 -DE/DX = 0.0 ! ! A18 A(5,4,9) 109.3968 -DE/DX = 0.0 ! ! A19 A(5,4,10) 86.7917 -DE/DX = 0.0 ! ! A20 A(5,4,12) 122.4423 -DE/DX = 0.0 ! ! A21 A(5,4,14) 109.3738 -DE/DX = 0.0 ! ! A22 A(5,4,16) 86.767 -DE/DX = 0.0 ! ! A23 A(6,4,9) 96.2151 -DE/DX = 0.0 ! ! A24 A(6,4,10) 106.9571 -DE/DX = 0.0 ! ! A25 A(9,4,14) 53.5881 -DE/DX = 0.0 ! ! A26 A(9,4,16) 59.484 -DE/DX = 0.0 ! ! A27 A(10,4,12) 44.1561 -DE/DX = 0.0 ! ! A28 A(10,4,14) 59.4879 -DE/DX = 0.0 ! ! A29 A(10,4,16) 54.8505 -DE/DX = 0.0 ! ! A30 A(12,4,16) 44.1562 -DE/DX = 0.0 ! ! A31 A(4,6,7) 119.03 -DE/DX = 0.0 ! ! A32 A(4,6,8) 118.8534 -DE/DX = 0.0 ! ! A33 A(4,6,15) 127.338 -DE/DX = 0.0 ! ! A34 A(7,6,8) 113.8063 -DE/DX = 0.0 ! ! A35 A(7,6,12) 131.0842 -DE/DX = 0.0 ! ! A36 A(7,6,15) 87.0532 -DE/DX = 0.0 ! ! A37 A(7,6,16) 85.553 -DE/DX = 0.0 ! ! A38 A(8,6,15) 82.2869 -DE/DX = 0.0 ! ! A39 A(8,6,16) 122.6975 -DE/DX = 0.0 ! ! A40 A(12,6,15) 48.8152 -DE/DX = 0.0 ! ! A41 A(12,6,16) 49.2554 -DE/DX = 0.0 ! ! A42 A(15,6,16) 43.6051 -DE/DX = 0.0 ! ! A43 A(2,9,3) 43.5976 -DE/DX = 0.0 ! ! A44 A(2,9,4) 49.2361 -DE/DX = 0.0 ! ! A45 A(2,9,10) 122.647 -DE/DX = 0.0 ! ! A46 A(2,9,11) 85.574 -DE/DX = 0.0 ! ! A47 A(3,9,4) 48.8166 -DE/DX = 0.0 ! ! A48 A(3,9,10) 82.2325 -DE/DX = 0.0 ! ! A49 A(3,9,11) 87.1131 -DE/DX = 0.0 ! ! A50 A(3,9,12) 127.3407 -DE/DX = 0.0 ! ! A51 A(4,9,11) 131.1171 -DE/DX = 0.0 ! ! A52 A(10,9,11) 113.8145 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.8913 -DE/DX = 0.0 ! ! A54 A(11,9,12) 118.9815 -DE/DX = 0.0 ! ! A55 A(1,12,6) 53.5726 -DE/DX = 0.0 ! ! A56 A(1,12,8) 59.4446 -DE/DX = 0.0 ! ! A57 A(1,12,13) 109.4511 -DE/DX = 0.0 ! ! A58 A(1,12,14) 96.2142 -DE/DX = 0.0 ! ! A59 A(2,12,4) 44.1416 -DE/DX = 0.0 ! ! A60 A(2,12,6) 59.4363 -DE/DX = 0.0 ! ! A61 A(2,12,8) 54.7691 -DE/DX = 0.0 ! ! A62 A(2,12,13) 86.8512 -DE/DX = 0.0 ! ! A63 A(2,12,14) 106.908 -DE/DX = 0.0 ! ! A64 A(4,12,8) 44.1515 -DE/DX = 0.0 ! ! A65 A(4,12,13) 122.5271 -DE/DX = 0.0 ! ! A66 A(6,12,9) 96.2328 -DE/DX = 0.0 ! ! A67 A(6,12,13) 109.4333 -DE/DX = 0.0 ! ! A68 A(8,12,9) 106.9221 -DE/DX = 0.0 ! ! A69 A(8,12,13) 86.827 -DE/DX = 0.0 ! ! A70 A(9,12,13) 118.1844 -DE/DX = 0.0 ! ! A71 A(9,12,14) 120.5159 -DE/DX = 0.0 ! ! A72 A(13,12,14) 118.1864 -DE/DX = 0.0 ! ! A73 A(4,14,7) 48.8261 -DE/DX = 0.0 ! ! A74 A(4,14,8) 49.2489 -DE/DX = 0.0 ! ! A75 A(4,14,15) 131.091 -DE/DX = 0.0 ! ! A76 A(7,14,8) 43.6035 -DE/DX = 0.0 ! ! A77 A(7,14,12) 127.3423 -DE/DX = 0.0 ! ! A78 A(7,14,15) 87.0589 -DE/DX = 0.0 ! ! A79 A(7,14,16) 82.2859 -DE/DX = 0.0 ! ! A80 A(8,14,15) 85.556 -DE/DX = 0.0 ! ! A81 A(8,14,16) 122.6932 -DE/DX = 0.0 ! ! A82 A(12,14,15) 118.9927 -DE/DX = 0.0 ! ! A83 A(12,14,16) 118.8799 -DE/DX = 0.0 ! ! A84 A(15,14,16) 113.8153 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.5104 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8296 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) -79.5614 -DE/DX = 0.0 ! ! D4 D(2,1,4,16) -99.9436 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 18.1356 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 177.7955 -DE/DX = 0.0 ! ! D7 D(3,1,4,14) 134.0637 -DE/DX = 0.0 ! ! D8 D(3,1,4,16) 113.6816 -DE/DX = 0.0 ! ! D9 D(11,1,4,5) -92.3422 -DE/DX = 0.0 ! ! D10 D(11,1,4,6) 67.3177 -DE/DX = 0.0 ! ! D11 D(11,1,4,14) 23.5859 -DE/DX = 0.0 ! ! D12 D(11,1,4,16) 3.2038 -DE/DX = 0.0 ! ! D13 D(3,1,12,6) -146.1423 -DE/DX = 0.0 ! ! D14 D(3,1,12,8) -172.4505 -DE/DX = 0.0 ! ! D15 D(3,1,12,13) 113.6101 -DE/DX = 0.0 ! ! D16 D(3,1,12,14) -123.5464 -DE/DX = 0.0 ! ! D17 D(10,1,12,6) -118.6985 -DE/DX = 0.0 ! ! D18 D(10,1,12,8) -145.0067 -DE/DX = 0.0 ! ! D19 D(10,1,12,13) 141.054 -DE/DX = 0.0 ! ! D20 D(10,1,12,14) -96.1026 -DE/DX = 0.0 ! ! D21 D(11,1,12,6) -177.6191 -DE/DX = 0.0 ! ! D22 D(11,1,12,8) 156.0727 -DE/DX = 0.0 ! ! D23 D(11,1,12,13) 82.1333 -DE/DX = 0.0 ! ! D24 D(11,1,12,14) -155.0232 -DE/DX = 0.0 ! ! D25 D(1,2,9,12) -116.2817 -DE/DX = 0.0 ! ! D26 D(1,4,6,7) -177.8227 -DE/DX = 0.0 ! ! D27 D(1,4,6,8) 35.7835 -DE/DX = 0.0 ! ! D28 D(1,4,6,15) -67.3706 -DE/DX = 0.0 ! ! D29 D(5,4,6,7) -18.1607 -DE/DX = 0.0 ! ! D30 D(5,4,6,8) -164.5545 -DE/DX = 0.0 ! ! D31 D(5,4,6,15) 92.2914 -DE/DX = 0.0 ! ! D32 D(9,4,6,7) -134.1033 -DE/DX = 0.0 ! ! D33 D(9,4,6,8) 79.503 -DE/DX = 0.0 ! ! D34 D(9,4,6,15) -23.6512 -DE/DX = 0.0 ! ! D35 D(10,4,6,7) -113.7337 -DE/DX = 0.0 ! ! D36 D(10,4,6,8) 99.8725 -DE/DX = 0.0 ! ! D37 D(10,4,6,15) -3.2816 -DE/DX = 0.0 ! ! D38 D(5,4,9,2) 141.1433 -DE/DX = 0.0 ! ! D39 D(5,4,9,3) 82.2218 -DE/DX = 0.0 ! ! D40 D(5,4,9,11) 113.7336 -DE/DX = 0.0 ! ! D41 D(6,4,9,2) -96.0147 -DE/DX = 0.0 ! ! D42 D(6,4,9,3) -154.9362 -DE/DX = 0.0 ! ! D43 D(6,4,9,11) -123.4245 -DE/DX = 0.0 ! ! D44 D(14,4,9,2) -118.6436 -DE/DX = 0.0 ! ! D45 D(14,4,9,3) -177.565 -DE/DX = 0.0 ! ! D46 D(14,4,9,11) -146.0533 -DE/DX = 0.0 ! ! D47 D(16,4,9,2) -144.9341 -DE/DX = 0.0 ! ! D48 D(16,4,9,3) 156.1445 -DE/DX = 0.0 ! ! D49 D(16,4,9,11) -172.3438 -DE/DX = 0.0 ! ! D50 D(9,4,10,1) -51.7443 -DE/DX = 0.0 ! ! D51 D(5,4,12,2) 138.6804 -DE/DX = 0.0 ! ! D52 D(5,4,12,8) -138.66 -DE/DX = 0.0 ! ! D53 D(5,4,12,13) 180.0308 -DE/DX = 0.0 ! ! D54 D(10,4,12,2) 97.2587 -DE/DX = 0.0 ! ! D55 D(10,4,12,8) 179.9183 -DE/DX = 0.0 ! ! D56 D(10,4,12,13) 138.6091 -DE/DX = 0.0 ! ! D57 D(16,4,12,2) -179.9609 -DE/DX = 0.0 ! ! D58 D(16,4,12,8) -97.3013 -DE/DX = 0.0 ! ! D59 D(16,4,12,13) -138.6105 -DE/DX = 0.0 ! ! D60 D(1,4,14,7) 154.9167 -DE/DX = 0.0 ! ! D61 D(1,4,14,8) 95.9978 -DE/DX = 0.0 ! ! D62 D(1,4,14,15) 123.4773 -DE/DX = 0.0 ! ! D63 D(5,4,14,7) -82.2312 -DE/DX = 0.0 ! ! D64 D(5,4,14,8) -141.1501 -DE/DX = 0.0 ! ! D65 D(5,4,14,15) -113.6705 -DE/DX = 0.0 ! ! D66 D(9,4,14,7) 177.5109 -DE/DX = 0.0 ! ! D67 D(9,4,14,8) 118.592 -DE/DX = 0.0 ! ! D68 D(9,4,14,15) 146.0716 -DE/DX = 0.0 ! ! D69 D(10,4,14,7) -156.2039 -DE/DX = 0.0 ! ! D70 D(10,4,14,8) 144.8772 -DE/DX = 0.0 ! ! D71 D(10,4,14,15) 172.3568 -DE/DX = 0.0 ! ! D72 D(7,6,12,1) 146.1672 -DE/DX = 0.0 ! ! D73 D(7,6,12,2) 172.4708 -DE/DX = 0.0 ! ! D74 D(7,6,12,9) 123.6054 -DE/DX = 0.0 ! ! D75 D(7,6,12,13) -113.5506 -DE/DX = 0.0 ! ! D76 D(15,6,12,1) 177.5746 -DE/DX = 0.0 ! ! D77 D(15,6,12,2) -156.1218 -DE/DX = 0.0 ! ! D78 D(15,6,12,9) 155.0129 -DE/DX = 0.0 ! ! D79 D(15,6,12,13) -82.1431 -DE/DX = 0.0 ! ! D80 D(16,6,12,1) 118.6516 -DE/DX = 0.0 ! ! D81 D(16,6,12,2) 144.9552 -DE/DX = 0.0 ! ! D82 D(16,6,12,9) 96.0899 -DE/DX = 0.0 ! ! D83 D(16,6,12,13) -141.0662 -DE/DX = 0.0 ! ! D84 D(14,6,16,4) -116.3004 -DE/DX = 0.0 ! ! D85 D(6,8,12,14) -51.6719 -DE/DX = 0.0 ! ! D86 D(3,9,12,6) 23.5589 -DE/DX = 0.0 ! ! D87 D(3,9,12,8) 3.1567 -DE/DX = 0.0 ! ! D88 D(3,9,12,13) -92.4321 -DE/DX = 0.0 ! ! D89 D(3,9,12,14) 67.2657 -DE/DX = 0.0 ! ! D90 D(10,9,12,6) -79.5523 -DE/DX = 0.0 ! ! D91 D(10,9,12,8) -99.9546 -DE/DX = 0.0 ! ! D92 D(10,9,12,13) 164.4566 -DE/DX = 0.0 ! ! D93 D(10,9,12,14) -35.8456 -DE/DX = 0.0 ! ! D94 D(11,9,12,6) 134.0556 -DE/DX = 0.0 ! ! D95 D(11,9,12,8) 113.6534 -DE/DX = 0.0 ! ! D96 D(11,9,12,13) 18.0646 -DE/DX = 0.0 ! ! D97 D(11,9,12,14) 177.7624 -DE/DX = 0.0 ! ! D98 D(1,12,14,7) -23.6299 -DE/DX = 0.0 ! ! D99 D(1,12,14,15) -134.0563 -DE/DX = 0.0 ! ! D100 D(1,12,14,16) 79.5501 -DE/DX = 0.0 ! ! D101 D(2,12,14,7) -3.2392 -DE/DX = 0.0 ! ! D102 D(2,12,14,15) -113.6656 -DE/DX = 0.0 ! ! D103 D(2,12,14,16) 99.9409 -DE/DX = 0.0 ! ! D104 D(9,12,14,7) -67.3263 -DE/DX = 0.0 ! ! D105 D(9,12,14,15) -177.7527 -DE/DX = 0.0 ! ! D106 D(9,12,14,16) 35.8538 -DE/DX = 0.0 ! ! D107 D(13,12,14,7) 92.3712 -DE/DX = 0.0 ! ! D108 D(13,12,14,15) -18.0553 -DE/DX = 0.0 ! ! D109 D(13,12,14,16) -164.4488 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047070 1.546276 -0.285243 2 1 0 -0.131270 1.491213 -1.343167 3 1 0 -0.244790 2.483073 0.156325 4 6 0 1.128945 0.857409 0.248821 5 1 0 1.453153 1.111387 1.242705 6 6 0 1.503215 -0.376437 -0.268683 7 1 0 2.322425 -0.906242 0.185160 8 1 0 1.410014 -0.545191 -1.325510 9 6 0 -1.503708 0.376900 0.268311 10 1 0 -1.411406 0.547233 1.324943 11 1 0 -2.322855 0.905517 -0.187058 12 6 0 -1.128972 -0.857310 -0.247896 13 1 0 -1.454065 -1.112565 -1.241180 14 6 0 -0.046714 -1.545997 0.285660 15 1 0 0.244712 -2.482701 -0.156458 16 1 0 0.132812 -1.491094 1.343363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074262 0.000000 3 H 1.075990 1.801430 0.000000 4 C 1.389322 2.127034 2.130373 0.000000 5 H 2.121515 3.056370 2.438188 1.075835 0.000000 6 C 2.411940 2.704473 3.378306 1.389339 2.121419 7 H 3.378367 3.755555 4.251927 2.130472 2.438209 8 H 2.704442 2.553979 3.755609 2.127159 3.056442 9 C 2.019598 2.392100 2.456294 2.676216 3.198741 10 H 2.391222 3.106229 2.544433 2.776263 2.920742 11 H 2.456981 2.546109 2.631529 3.479544 4.042875 12 C 2.676134 2.776795 3.478984 2.878399 3.572818 13 H 3.199478 2.922302 4.042769 3.573911 4.423524 14 C 3.145930 3.447444 4.036009 2.675797 3.198003 15 H 4.035877 4.164328 4.999635 3.478858 4.041714 16 H 3.447510 4.022603 4.164810 2.775926 2.919989 6 7 8 9 10 6 C 0.000000 7 H 1.075998 0.000000 8 H 1.074266 1.801381 0.000000 9 C 3.146024 4.036417 3.446780 0.000000 10 H 3.447873 4.165716 4.022276 1.074246 0.000000 11 H 4.035948 4.999964 4.163525 1.076010 1.801458 12 C 2.675833 3.478804 2.775810 1.389306 2.127518 13 H 3.198928 4.042140 2.920955 2.121210 3.056426 14 C 2.019269 2.456056 2.391556 2.412605 2.706308 15 H 2.456171 2.630365 2.545301 3.378567 3.757362 16 H 2.391475 2.545170 3.106261 2.706166 2.557289 11 12 13 14 15 11 H 0.000000 12 C 2.129933 0.000000 13 H 2.436929 1.075850 0.000000 14 C 3.378490 1.389336 2.121259 0.000000 15 H 4.251276 2.130085 2.437157 1.076016 0.000000 16 H 3.757157 2.127413 3.056358 1.074234 1.801462 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 0.976019 1.206526 -0.256738 2 1 0 0.822497 1.277655 -1.317592 3 1 0 1.299179 2.126555 0.198091 4 6 0 1.412139 0.000680 0.278006 5 1 0 1.803270 0.000610 1.280223 6 6 0 0.977100 -1.205414 -0.257103 7 1 0 1.301376 -2.125372 0.197095 8 1 0 0.822871 -1.276324 -1.317873 9 6 0 -0.977272 1.205829 0.256515 10 1 0 -0.822804 1.278541 1.317108 11 1 0 -1.302183 2.124811 -0.199228 12 6 0 -1.412187 -0.000846 -0.277298 13 1 0 -1.804806 -0.001265 -1.278948 14 6 0 -0.975642 -1.206776 0.256946 15 1 0 -1.299080 -2.126464 -0.198436 16 1 0 -0.821265 -1.278747 1.317591 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908684 4.0362810 2.4727073 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16991 -11.16971 -11.15033 Alpha occ. eigenvalues -- -11.15032 -1.10062 -1.03219 -0.95532 -0.87196 Alpha occ. eigenvalues -- -0.76464 -0.74768 -0.65472 -0.63078 -0.60686 Alpha occ. eigenvalues -- -0.57217 -0.52887 -0.50795 -0.50761 -0.50291 Alpha occ. eigenvalues -- -0.47902 -0.33732 -0.28091 Alpha virt. eigenvalues -- 0.14401 0.20708 0.28002 0.28801 0.30970 Alpha virt. eigenvalues -- 0.32781 0.33096 0.34120 0.37757 0.38020 Alpha virt. eigenvalues -- 0.38453 0.38826 0.41867 0.53025 0.53981 Alpha virt. eigenvalues -- 0.57308 0.57346 0.88004 0.88854 0.89372 Alpha virt. eigenvalues -- 0.93605 0.97944 0.98260 1.06956 1.07134 Alpha virt. eigenvalues -- 1.07492 1.09163 1.12126 1.14712 1.20029 Alpha virt. eigenvalues -- 1.26128 1.28942 1.29570 1.31546 1.33176 Alpha virt. eigenvalues -- 1.34289 1.38376 1.40633 1.41958 1.43381 Alpha virt. eigenvalues -- 1.45980 1.48859 1.61261 1.62739 1.67696 Alpha virt. eigenvalues -- 1.77729 1.95903 2.00090 2.28236 2.30876 Alpha virt. eigenvalues -- 2.75475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373592 0.397099 0.387639 0.438529 -0.042339 -0.113032 2 H 0.397099 0.474434 -0.024076 -0.049766 0.002274 0.000544 3 H 0.387639 -0.024076 0.471702 -0.044436 -0.002374 0.003389 4 C 0.438529 -0.049766 -0.044436 5.304127 0.407676 0.438394 5 H -0.042339 0.002274 -0.002374 0.407676 0.468702 -0.042364 6 C -0.113032 0.000544 0.003389 0.438394 -0.042364 5.373721 7 H 0.003387 -0.000042 -0.000062 -0.044413 -0.002372 0.387636 8 H 0.000551 0.001862 -0.000042 -0.049741 0.002274 0.397087 9 C 0.093179 -0.021024 -0.010581 -0.055940 0.000219 -0.018439 10 H -0.021092 0.000962 -0.000568 -0.006416 0.000399 0.000461 11 H -0.010534 -0.000562 -0.000294 0.001088 -0.000016 0.000187 12 C -0.055927 -0.006395 0.001086 -0.052787 0.000010 -0.055976 13 H 0.000217 0.000397 -0.000016 0.000011 0.000004 0.000217 14 C -0.018453 0.000461 0.000187 -0.056014 0.000214 0.093305 15 H 0.000187 -0.000011 0.000000 0.001090 -0.000016 -0.010574 16 H 0.000460 -0.000005 -0.000011 -0.006419 0.000401 -0.021080 7 8 9 10 11 12 1 C 0.003387 0.000551 0.093179 -0.021092 -0.010534 -0.055927 2 H -0.000042 0.001862 -0.021024 0.000962 -0.000562 -0.006395 3 H -0.000062 -0.000042 -0.010581 -0.000568 -0.000294 0.001086 4 C -0.044413 -0.049741 -0.055940 -0.006416 0.001088 -0.052787 5 H -0.002372 0.002274 0.000219 0.000399 -0.000016 0.000010 6 C 0.387636 0.397087 -0.018439 0.000461 0.000187 -0.055976 7 H 0.471665 -0.024074 0.000187 -0.000011 0.000000 0.001087 8 H -0.024074 0.474446 0.000463 -0.000005 -0.000011 -0.006404 9 C 0.000187 0.000463 5.373522 0.397096 0.387637 0.438483 10 H -0.000011 -0.000005 0.397096 0.474399 -0.024080 -0.049681 11 H 0.000000 -0.000011 0.387637 -0.024080 0.471787 -0.044511 12 C 0.001087 -0.006404 0.438483 -0.049681 -0.044511 5.303963 13 H -0.000016 0.000399 -0.042394 0.002273 -0.002383 0.407716 14 C -0.010598 -0.021069 -0.112798 0.000562 0.003386 0.438361 15 H -0.000295 -0.000563 0.003385 -0.000042 -0.000062 -0.044486 16 H -0.000567 0.000963 0.000560 0.001851 -0.000042 -0.049695 13 14 15 16 1 C 0.000217 -0.018453 0.000187 0.000460 2 H 0.000397 0.000461 -0.000011 -0.000005 3 H -0.000016 0.000187 0.000000 -0.000011 4 C 0.000011 -0.056014 0.001090 -0.006419 5 H 0.000004 0.000214 -0.000016 0.000401 6 C 0.000217 0.093305 -0.010574 -0.021080 7 H -0.000016 -0.010598 -0.000295 -0.000567 8 H 0.000399 -0.021069 -0.000563 0.000963 9 C -0.042394 -0.112798 0.003385 0.000560 10 H 0.002273 0.000562 -0.000042 0.001851 11 H -0.002383 0.003386 -0.000062 -0.000042 12 C 0.407716 0.438361 -0.044486 -0.049695 13 H 0.468739 -0.042391 -0.002380 0.002274 14 C -0.042391 5.373753 0.387623 0.397096 15 H -0.002380 0.387623 0.471768 -0.024072 16 H 0.002274 0.397096 -0.024072 0.474396 Mulliken atomic charges: 1 1 C -0.433463 2 H 0.223847 3 H 0.218459 4 C -0.224982 5 H 0.207307 6 C -0.433477 7 H 0.218489 8 H 0.223865 9 C -0.433554 10 H 0.223892 11 H 0.218411 12 C -0.224844 13 H 0.207334 14 C -0.433625 15 H 0.218449 16 H 0.223890 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008843 4 C -0.017674 6 C 0.008877 9 C 0.008750 12 C -0.017509 14 C 0.008714 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.7198 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0006 Z= -0.0006 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3784 YY= -35.6415 ZZ= -36.8776 XY= -0.0057 XZ= 2.0259 YZ= 0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4126 YY= 3.3244 ZZ= 2.0882 XY= -0.0057 XZ= 2.0259 YZ= 0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0148 YYY= -0.0045 ZZZ= 0.0024 XYY= 0.0028 XXY= 0.0010 XXZ= -0.0110 XZZ= 0.0035 YZZ= 0.0013 YYZ= 0.0009 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.4018 YYYY= -308.1942 ZZZZ= -86.5036 XXXY= -0.0411 XXXZ= 13.2306 YYYX= -0.0158 YYYZ= 0.0110 ZZZX= 2.6570 ZZZY= 0.0013 XXYY= -111.4419 XXZZ= -73.4299 YYZZ= -68.8293 XXYZ= 0.0001 YYXZ= 4.0240 ZZXY= 0.0012 N-N= 2.317875610198D+02 E-N=-1.001916411550D+03 KE= 2.312275351059D+02 1|1|UNPC-CHWS-LAP07|FTS|RHF|3-21G|C6H10|JWP108|11-Feb-2011|0||# opt=(t s,modredundant,noeigen) freq hf/3-21g geom=connectivity||Title Card Re quired||0,1|C,0.0470700767,1.5462759516,-0.2852432093|H,-0.1312696052, 1.4912129781,-1.3431670416|H,-0.2447904772,2.4830731727,0.1563250135|C ,1.1289453353,0.8574088612,0.2488207977|H,1.4531529941,1.1113865599,1. 2427054319|C,1.5032151663,-0.3764365812,-0.2686827263|H,2.3224254562,- 0.9062420175,0.1851599386|H,1.4100144035,-0.5451912288,-1.3255097663|C ,-1.5037080422,0.3768999955,0.268310996|H,-1.411406116,0.5472328263,1. 3249432299|H,-2.3228545509,0.9055167223,-0.1870577596|C,-1.1289723257, -0.8573098676,-0.2478963282|H,-1.4540650788,-1.1125652324,-1.241179909 1|C,-0.046714162,-1.5459969254,0.2856599822|H,0.2447115048,-2.48270063 67,-0.1564575996|H,0.1328124411,-1.491093608,1.3433626301||Version=IA3 2W-G09RevB.01|State=1-A|HF=-231.6193221|RMSD=5.630e-009|RMSF=3.210e-00 5|Dipole=0.0000421,-0.0002818,-0.0002367|Quadrupole=-1.6250069,0.13715 27,1.4878542,-3.0924263,1.295417,0.9732748|PG=C01 [X(C6H10)]||@ THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 0 hours 4 minutes 50.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 11 10:32:17 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\Chair_TS_2ndmethrunningd.chk Charge = 0 Multiplicity = 1 C,0,0.0470700767,1.5462759516,-0.2852432093 H,0,-0.1312696052,1.4912129781,-1.3431670416 H,0,-0.2447904772,2.4830731727,0.1563250135 C,0,1.1289453353,0.8574088612,0.2488207977 H,0,1.4531529941,1.1113865599,1.2427054319 C,0,1.5032151663,-0.3764365812,-0.2686827263 H,0,2.3224254562,-0.9062420175,0.1851599386 H,0,1.4100144035,-0.5451912288,-1.3255097663 C,0,-1.5037080422,0.3768999955,0.268310996 H,0,-1.411406116,0.5472328263,1.3249432299 H,0,-2.3228545509,0.9055167223,-0.1870577596 C,0,-1.1289723257,-0.8573098676,-0.2478963282 H,0,-1.4540650788,-1.1125652324,-1.2411799091 C,0,-0.046714162,-1.5459969254,0.2856599822 H,0,0.2447115048,-2.4827006367,-0.1564575996 H,0,0.1328124411,-1.491093608,1.3433626301 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) 2.0196 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.3912 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.457 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.6761 calculate D2E/DX2 analytically ! ! R8 R(2,9) 2.3921 calculate D2E/DX2 analytically ! ! R9 R(2,12) 2.7768 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.4563 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) 2.6762 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.7763 calculate D2E/DX2 analytically ! ! R15 R(4,12) 2.8784 calculate D2E/DX2 analytically ! ! R16 R(4,14) 2.6758 calculate D2E/DX2 analytically ! ! R17 R(4,16) 2.7759 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R20 R(6,12) 2.6758 calculate D2E/DX2 analytically ! ! R21 R(6,14) 2.0193 calculate D2E/DX2 analytically ! ! R22 R(6,15) 2.4562 calculate D2E/DX2 analytically ! ! R23 R(6,16) 2.3915 calculate D2E/DX2 analytically ! ! R24 R(7,14) 2.4561 calculate D2E/DX2 analytically ! ! R25 R(8,12) 2.7758 calculate D2E/DX2 analytically ! ! R26 R(8,14) 2.3916 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0742 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) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.812 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8435 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 122.7151 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 82.291 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 119.0228 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 85.5244 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 87.0777 calculate D2E/DX2 analytically ! ! A8 A(3,1,12) 131.0745 calculate D2E/DX2 analytically ! ! A9 A(4,1,11) 127.333 calculate D2E/DX2 analytically ! ! A10 A(10,1,11) 43.5989 calculate D2E/DX2 analytically ! ! A11 A(10,1,12) 49.256 calculate D2E/DX2 analytically ! ! A12 A(11,1,12) 48.8012 calculate D2E/DX2 analytically ! ! A13 A(1,4,5) 118.2122 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 120.4593 calculate D2E/DX2 analytically ! ! A15 A(1,4,14) 96.2293 calculate D2E/DX2 analytically ! ! A16 A(1,4,16) 106.9548 calculate D2E/DX2 analytically ! ! A17 A(5,4,6) 118.202 calculate D2E/DX2 analytically ! ! A18 A(5,4,9) 109.3968 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 86.7917 calculate D2E/DX2 analytically ! ! A20 A(5,4,12) 122.4423 calculate D2E/DX2 analytically ! ! A21 A(5,4,14) 109.3738 calculate D2E/DX2 analytically ! ! A22 A(5,4,16) 86.767 calculate D2E/DX2 analytically ! ! A23 A(6,4,9) 96.2151 calculate D2E/DX2 analytically ! ! A24 A(6,4,10) 106.9571 calculate D2E/DX2 analytically ! ! A25 A(9,4,14) 53.5881 calculate D2E/DX2 analytically ! ! A26 A(9,4,16) 59.484 calculate D2E/DX2 analytically ! ! A27 A(10,4,12) 44.1561 calculate D2E/DX2 analytically ! ! A28 A(10,4,14) 59.4879 calculate D2E/DX2 analytically ! ! A29 A(10,4,16) 54.8505 calculate D2E/DX2 analytically ! ! A30 A(12,4,16) 44.1562 calculate D2E/DX2 analytically ! ! A31 A(4,6,7) 119.03 calculate D2E/DX2 analytically ! ! A32 A(4,6,8) 118.8534 calculate D2E/DX2 analytically ! ! A33 A(4,6,15) 127.338 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 113.8063 calculate D2E/DX2 analytically ! ! A35 A(7,6,12) 131.0842 calculate D2E/DX2 analytically ! ! A36 A(7,6,15) 87.0532 calculate D2E/DX2 analytically ! ! A37 A(7,6,16) 85.553 calculate D2E/DX2 analytically ! ! A38 A(8,6,15) 82.2869 calculate D2E/DX2 analytically ! ! A39 A(8,6,16) 122.6975 calculate D2E/DX2 analytically ! ! A40 A(12,6,15) 48.8152 calculate D2E/DX2 analytically ! ! A41 A(12,6,16) 49.2554 calculate D2E/DX2 analytically ! ! A42 A(15,6,16) 43.6051 calculate D2E/DX2 analytically ! ! A43 A(2,9,3) 43.5976 calculate D2E/DX2 analytically ! ! A44 A(2,9,4) 49.2361 calculate D2E/DX2 analytically ! ! A45 A(2,9,10) 122.647 calculate D2E/DX2 analytically ! ! A46 A(2,9,11) 85.574 calculate D2E/DX2 analytically ! ! A47 A(3,9,4) 48.8166 calculate D2E/DX2 analytically ! ! A48 A(3,9,10) 82.2325 calculate D2E/DX2 analytically ! ! A49 A(3,9,11) 87.1131 calculate D2E/DX2 analytically ! ! A50 A(3,9,12) 127.3407 calculate D2E/DX2 analytically ! ! A51 A(4,9,11) 131.1171 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 113.8145 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 118.8913 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 118.9815 calculate D2E/DX2 analytically ! ! A55 A(1,12,6) 53.5726 calculate D2E/DX2 analytically ! ! A56 A(1,12,8) 59.4446 calculate D2E/DX2 analytically ! ! A57 A(1,12,13) 109.4511 calculate D2E/DX2 analytically ! ! A58 A(1,12,14) 96.2142 calculate D2E/DX2 analytically ! ! A59 A(2,12,4) 44.1416 calculate D2E/DX2 analytically ! ! A60 A(2,12,6) 59.4363 calculate D2E/DX2 analytically ! ! A61 A(2,12,8) 54.7691 calculate D2E/DX2 analytically ! ! A62 A(2,12,13) 86.8512 calculate D2E/DX2 analytically ! ! A63 A(2,12,14) 106.908 calculate D2E/DX2 analytically ! ! A64 A(4,12,8) 44.1515 calculate D2E/DX2 analytically ! ! A65 A(4,12,13) 122.5271 calculate D2E/DX2 analytically ! ! A66 A(6,12,9) 96.2328 calculate D2E/DX2 analytically ! ! A67 A(6,12,13) 109.4333 calculate D2E/DX2 analytically ! ! A68 A(8,12,9) 106.9221 calculate D2E/DX2 analytically ! ! A69 A(8,12,13) 86.827 calculate D2E/DX2 analytically ! ! A70 A(9,12,13) 118.1844 calculate D2E/DX2 analytically ! ! A71 A(9,12,14) 120.5159 calculate D2E/DX2 analytically ! ! A72 A(13,12,14) 118.1864 calculate D2E/DX2 analytically ! ! A73 A(4,14,7) 48.8261 calculate D2E/DX2 analytically ! ! A74 A(4,14,8) 49.2489 calculate D2E/DX2 analytically ! ! A75 A(4,14,15) 131.091 calculate D2E/DX2 analytically ! ! A76 A(7,14,8) 43.6035 calculate D2E/DX2 analytically ! ! A77 A(7,14,12) 127.3423 calculate D2E/DX2 analytically ! ! A78 A(7,14,15) 87.0589 calculate D2E/DX2 analytically ! ! A79 A(7,14,16) 82.2859 calculate D2E/DX2 analytically ! ! A80 A(8,14,15) 85.556 calculate D2E/DX2 analytically ! ! A81 A(8,14,16) 122.6932 calculate D2E/DX2 analytically ! ! A82 A(12,14,15) 118.9927 calculate D2E/DX2 analytically ! ! A83 A(12,14,16) 118.8799 calculate D2E/DX2 analytically ! ! A84 A(15,14,16) 113.8153 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.5104 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.8296 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) -79.5614 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,16) -99.9436 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 18.1356 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 177.7955 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,14) 134.0637 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,16) 113.6816 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,5) -92.3422 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,6) 67.3177 calculate D2E/DX2 analytically ! ! D11 D(11,1,4,14) 23.5859 calculate D2E/DX2 analytically ! ! D12 D(11,1,4,16) 3.2038 calculate D2E/DX2 analytically ! ! D13 D(3,1,12,6) -146.1423 calculate D2E/DX2 analytically ! ! D14 D(3,1,12,8) -172.4505 calculate D2E/DX2 analytically ! ! D15 D(3,1,12,13) 113.6101 calculate D2E/DX2 analytically ! ! D16 D(3,1,12,14) -123.5464 calculate D2E/DX2 analytically ! ! D17 D(10,1,12,6) -118.6985 calculate D2E/DX2 analytically ! ! D18 D(10,1,12,8) -145.0067 calculate D2E/DX2 analytically ! ! D19 D(10,1,12,13) 141.054 calculate D2E/DX2 analytically ! ! D20 D(10,1,12,14) -96.1026 calculate D2E/DX2 analytically ! ! D21 D(11,1,12,6) -177.6191 calculate D2E/DX2 analytically ! ! D22 D(11,1,12,8) 156.0727 calculate D2E/DX2 analytically ! ! D23 D(11,1,12,13) 82.1333 calculate D2E/DX2 analytically ! ! D24 D(11,1,12,14) -155.0232 calculate D2E/DX2 analytically ! ! D25 D(1,2,9,12) -116.2817 calculate D2E/DX2 analytically ! ! D26 D(1,4,6,7) -177.8227 calculate D2E/DX2 analytically ! ! D27 D(1,4,6,8) 35.7835 calculate D2E/DX2 analytically ! ! D28 D(1,4,6,15) -67.3706 calculate D2E/DX2 analytically ! ! D29 D(5,4,6,7) -18.1607 calculate D2E/DX2 analytically ! ! D30 D(5,4,6,8) -164.5545 calculate D2E/DX2 analytically ! ! D31 D(5,4,6,15) 92.2914 calculate D2E/DX2 analytically ! ! D32 D(9,4,6,7) -134.1033 calculate D2E/DX2 analytically ! ! D33 D(9,4,6,8) 79.503 calculate D2E/DX2 analytically ! ! D34 D(9,4,6,15) -23.6512 calculate D2E/DX2 analytically ! ! D35 D(10,4,6,7) -113.7337 calculate D2E/DX2 analytically ! ! D36 D(10,4,6,8) 99.8725 calculate D2E/DX2 analytically ! ! D37 D(10,4,6,15) -3.2816 calculate D2E/DX2 analytically ! ! D38 D(5,4,9,2) 141.1433 calculate D2E/DX2 analytically ! ! D39 D(5,4,9,3) 82.2218 calculate D2E/DX2 analytically ! ! D40 D(5,4,9,11) 113.7336 calculate D2E/DX2 analytically ! ! D41 D(6,4,9,2) -96.0147 calculate D2E/DX2 analytically ! ! D42 D(6,4,9,3) -154.9362 calculate D2E/DX2 analytically ! ! D43 D(6,4,9,11) -123.4245 calculate D2E/DX2 analytically ! ! D44 D(14,4,9,2) -118.6436 calculate D2E/DX2 analytically ! ! D45 D(14,4,9,3) -177.565 calculate D2E/DX2 analytically ! ! D46 D(14,4,9,11) -146.0533 calculate D2E/DX2 analytically ! ! D47 D(16,4,9,2) -144.9341 calculate D2E/DX2 analytically ! ! D48 D(16,4,9,3) 156.1445 calculate D2E/DX2 analytically ! ! D49 D(16,4,9,11) -172.3438 calculate D2E/DX2 analytically ! ! D50 D(9,4,10,1) -51.7443 calculate D2E/DX2 analytically ! ! D51 D(5,4,12,2) 138.6804 calculate D2E/DX2 analytically ! ! D52 D(5,4,12,8) -138.66 calculate D2E/DX2 analytically ! ! D53 D(5,4,12,13) -179.9692 calculate D2E/DX2 analytically ! ! D54 D(10,4,12,2) 97.2587 calculate D2E/DX2 analytically ! ! D55 D(10,4,12,8) 179.9183 calculate D2E/DX2 analytically ! ! D56 D(10,4,12,13) 138.6091 calculate D2E/DX2 analytically ! ! D57 D(16,4,12,2) -179.9609 calculate D2E/DX2 analytically ! ! D58 D(16,4,12,8) -97.3013 calculate D2E/DX2 analytically ! ! D59 D(16,4,12,13) -138.6105 calculate D2E/DX2 analytically ! ! D60 D(1,4,14,7) 154.9167 calculate D2E/DX2 analytically ! ! D61 D(1,4,14,8) 95.9978 calculate D2E/DX2 analytically ! ! D62 D(1,4,14,15) 123.4773 calculate D2E/DX2 analytically ! ! D63 D(5,4,14,7) -82.2312 calculate D2E/DX2 analytically ! ! D64 D(5,4,14,8) -141.1501 calculate D2E/DX2 analytically ! ! D65 D(5,4,14,15) -113.6705 calculate D2E/DX2 analytically ! ! D66 D(9,4,14,7) 177.5109 calculate D2E/DX2 analytically ! ! D67 D(9,4,14,8) 118.592 calculate D2E/DX2 analytically ! ! D68 D(9,4,14,15) 146.0716 calculate D2E/DX2 analytically ! ! D69 D(10,4,14,7) -156.2039 calculate D2E/DX2 analytically ! ! D70 D(10,4,14,8) 144.8772 calculate D2E/DX2 analytically ! ! D71 D(10,4,14,15) 172.3568 calculate D2E/DX2 analytically ! ! D72 D(7,6,12,1) 146.1672 calculate D2E/DX2 analytically ! ! D73 D(7,6,12,2) 172.4708 calculate D2E/DX2 analytically ! ! D74 D(7,6,12,9) 123.6054 calculate D2E/DX2 analytically ! ! D75 D(7,6,12,13) -113.5506 calculate D2E/DX2 analytically ! ! D76 D(15,6,12,1) 177.5746 calculate D2E/DX2 analytically ! ! D77 D(15,6,12,2) -156.1218 calculate D2E/DX2 analytically ! ! D78 D(15,6,12,9) 155.0129 calculate D2E/DX2 analytically ! ! D79 D(15,6,12,13) -82.1431 calculate D2E/DX2 analytically ! ! D80 D(16,6,12,1) 118.6516 calculate D2E/DX2 analytically ! ! D81 D(16,6,12,2) 144.9552 calculate D2E/DX2 analytically ! ! D82 D(16,6,12,9) 96.0899 calculate D2E/DX2 analytically ! ! D83 D(16,6,12,13) -141.0662 calculate D2E/DX2 analytically ! ! D84 D(14,6,16,4) -116.3004 calculate D2E/DX2 analytically ! ! D85 D(6,8,12,14) -51.6719 calculate D2E/DX2 analytically ! ! D86 D(3,9,12,6) 23.5589 calculate D2E/DX2 analytically ! ! D87 D(3,9,12,8) 3.1567 calculate D2E/DX2 analytically ! ! D88 D(3,9,12,13) -92.4321 calculate D2E/DX2 analytically ! ! D89 D(3,9,12,14) 67.2657 calculate D2E/DX2 analytically ! ! D90 D(10,9,12,6) -79.5523 calculate D2E/DX2 analytically ! ! D91 D(10,9,12,8) -99.9546 calculate D2E/DX2 analytically ! ! D92 D(10,9,12,13) 164.4566 calculate D2E/DX2 analytically ! ! D93 D(10,9,12,14) -35.8456 calculate D2E/DX2 analytically ! ! D94 D(11,9,12,6) 134.0556 calculate D2E/DX2 analytically ! ! D95 D(11,9,12,8) 113.6534 calculate D2E/DX2 analytically ! ! D96 D(11,9,12,13) 18.0646 calculate D2E/DX2 analytically ! ! D97 D(11,9,12,14) 177.7624 calculate D2E/DX2 analytically ! ! D98 D(1,12,14,7) -23.6299 calculate D2E/DX2 analytically ! ! D99 D(1,12,14,15) -134.0563 calculate D2E/DX2 analytically ! ! D100 D(1,12,14,16) 79.5501 calculate D2E/DX2 analytically ! ! D101 D(2,12,14,7) -3.2392 calculate D2E/DX2 analytically ! ! D102 D(2,12,14,15) -113.6656 calculate D2E/DX2 analytically ! ! D103 D(2,12,14,16) 99.9409 calculate D2E/DX2 analytically ! ! D104 D(9,12,14,7) -67.3263 calculate D2E/DX2 analytically ! ! D105 D(9,12,14,15) -177.7527 calculate D2E/DX2 analytically ! ! D106 D(9,12,14,16) 35.8538 calculate D2E/DX2 analytically ! ! D107 D(13,12,14,7) 92.3712 calculate D2E/DX2 analytically ! ! D108 D(13,12,14,15) -18.0553 calculate D2E/DX2 analytically ! ! D109 D(13,12,14,16) -164.4488 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047070 1.546276 -0.285243 2 1 0 -0.131270 1.491213 -1.343167 3 1 0 -0.244790 2.483073 0.156325 4 6 0 1.128945 0.857409 0.248821 5 1 0 1.453153 1.111387 1.242705 6 6 0 1.503215 -0.376437 -0.268683 7 1 0 2.322425 -0.906242 0.185160 8 1 0 1.410014 -0.545191 -1.325510 9 6 0 -1.503708 0.376900 0.268311 10 1 0 -1.411406 0.547233 1.324943 11 1 0 -2.322855 0.905517 -0.187058 12 6 0 -1.128972 -0.857310 -0.247896 13 1 0 -1.454065 -1.112565 -1.241180 14 6 0 -0.046714 -1.545997 0.285660 15 1 0 0.244712 -2.482701 -0.156458 16 1 0 0.132812 -1.491094 1.343363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074262 0.000000 3 H 1.075990 1.801430 0.000000 4 C 1.389322 2.127034 2.130373 0.000000 5 H 2.121515 3.056370 2.438188 1.075835 0.000000 6 C 2.411940 2.704473 3.378306 1.389339 2.121419 7 H 3.378367 3.755555 4.251927 2.130472 2.438209 8 H 2.704442 2.553979 3.755609 2.127159 3.056442 9 C 2.019598 2.392100 2.456294 2.676216 3.198741 10 H 2.391222 3.106229 2.544433 2.776263 2.920742 11 H 2.456981 2.546109 2.631529 3.479544 4.042875 12 C 2.676134 2.776795 3.478984 2.878399 3.572818 13 H 3.199478 2.922302 4.042769 3.573911 4.423524 14 C 3.145930 3.447444 4.036009 2.675797 3.198003 15 H 4.035877 4.164328 4.999635 3.478858 4.041714 16 H 3.447510 4.022603 4.164810 2.775926 2.919989 6 7 8 9 10 6 C 0.000000 7 H 1.075998 0.000000 8 H 1.074266 1.801381 0.000000 9 C 3.146024 4.036417 3.446780 0.000000 10 H 3.447873 4.165716 4.022276 1.074246 0.000000 11 H 4.035948 4.999964 4.163525 1.076010 1.801458 12 C 2.675833 3.478804 2.775810 1.389306 2.127518 13 H 3.198928 4.042140 2.920955 2.121210 3.056426 14 C 2.019269 2.456056 2.391556 2.412605 2.706308 15 H 2.456171 2.630365 2.545301 3.378567 3.757362 16 H 2.391475 2.545170 3.106261 2.706166 2.557289 11 12 13 14 15 11 H 0.000000 12 C 2.129933 0.000000 13 H 2.436929 1.075850 0.000000 14 C 3.378490 1.389336 2.121259 0.000000 15 H 4.251276 2.130085 2.437157 1.076016 0.000000 16 H 3.757157 2.127413 3.056358 1.074234 1.801462 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 0.976019 1.206526 -0.256738 2 1 0 0.822497 1.277655 -1.317592 3 1 0 1.299179 2.126555 0.198091 4 6 0 1.412139 0.000680 0.278006 5 1 0 1.803270 0.000610 1.280223 6 6 0 0.977100 -1.205414 -0.257103 7 1 0 1.301376 -2.125372 0.197095 8 1 0 0.822871 -1.276324 -1.317873 9 6 0 -0.977272 1.205829 0.256515 10 1 0 -0.822804 1.278541 1.317108 11 1 0 -1.302183 2.124811 -0.199228 12 6 0 -1.412187 -0.000846 -0.277298 13 1 0 -1.804806 -0.001265 -1.278948 14 6 0 -0.975642 -1.206776 0.256946 15 1 0 -1.299080 -2.126464 -0.198436 16 1 0 -0.821265 -1.278747 1.317591 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908684 4.0362810 2.4727073 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 231.7875610198 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\Chair_TS_2ndmethrunningd.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) = -231.619322062 A.U. after 1 cycles Convg = 0.7088D-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 3.37D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.73D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.48D-03 2.55D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.01D-05 3.26D-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= 4.70D-08 6.65D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.76D-10 5.74D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.00D-11 1.47D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.05D-12 4.48D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.27D-14 6.39D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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= 3.18D-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= 8.24D-10 6.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.92D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.87D-08. Inverted reduced A of dimension 301 with in-core refinement. Isotropic polarizability for W= 0.000000 61.61 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 -- -11.17062 -11.17000 -11.16991 -11.16971 -11.15033 Alpha occ. eigenvalues -- -11.15032 -1.10062 -1.03219 -0.95532 -0.87196 Alpha occ. eigenvalues -- -0.76464 -0.74768 -0.65472 -0.63078 -0.60686 Alpha occ. eigenvalues -- -0.57217 -0.52887 -0.50795 -0.50761 -0.50291 Alpha occ. eigenvalues -- -0.47902 -0.33732 -0.28091 Alpha virt. eigenvalues -- 0.14401 0.20708 0.28002 0.28801 0.30970 Alpha virt. eigenvalues -- 0.32781 0.33096 0.34120 0.37757 0.38020 Alpha virt. eigenvalues -- 0.38453 0.38826 0.41867 0.53025 0.53981 Alpha virt. eigenvalues -- 0.57308 0.57346 0.88004 0.88854 0.89372 Alpha virt. eigenvalues -- 0.93605 0.97944 0.98260 1.06956 1.07134 Alpha virt. eigenvalues -- 1.07492 1.09163 1.12126 1.14712 1.20029 Alpha virt. eigenvalues -- 1.26128 1.28942 1.29570 1.31546 1.33176 Alpha virt. eigenvalues -- 1.34289 1.38376 1.40633 1.41958 1.43381 Alpha virt. eigenvalues -- 1.45980 1.48859 1.61261 1.62739 1.67696 Alpha virt. eigenvalues -- 1.77729 1.95903 2.00090 2.28236 2.30876 Alpha virt. eigenvalues -- 2.75475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373592 0.397099 0.387639 0.438529 -0.042339 -0.113032 2 H 0.397099 0.474434 -0.024076 -0.049766 0.002274 0.000544 3 H 0.387639 -0.024076 0.471702 -0.044436 -0.002374 0.003389 4 C 0.438529 -0.049766 -0.044436 5.304127 0.407676 0.438394 5 H -0.042339 0.002274 -0.002374 0.407676 0.468702 -0.042364 6 C -0.113032 0.000544 0.003389 0.438394 -0.042364 5.373721 7 H 0.003387 -0.000042 -0.000062 -0.044413 -0.002372 0.387636 8 H 0.000551 0.001862 -0.000042 -0.049741 0.002274 0.397087 9 C 0.093179 -0.021024 -0.010581 -0.055940 0.000219 -0.018439 10 H -0.021092 0.000962 -0.000568 -0.006416 0.000399 0.000461 11 H -0.010534 -0.000562 -0.000294 0.001088 -0.000016 0.000187 12 C -0.055927 -0.006395 0.001086 -0.052787 0.000010 -0.055976 13 H 0.000217 0.000397 -0.000016 0.000011 0.000004 0.000217 14 C -0.018453 0.000461 0.000187 -0.056014 0.000214 0.093305 15 H 0.000187 -0.000011 0.000000 0.001090 -0.000016 -0.010574 16 H 0.000460 -0.000005 -0.000011 -0.006419 0.000401 -0.021080 7 8 9 10 11 12 1 C 0.003387 0.000551 0.093179 -0.021092 -0.010534 -0.055927 2 H -0.000042 0.001862 -0.021024 0.000962 -0.000562 -0.006395 3 H -0.000062 -0.000042 -0.010581 -0.000568 -0.000294 0.001086 4 C -0.044413 -0.049741 -0.055940 -0.006416 0.001088 -0.052787 5 H -0.002372 0.002274 0.000219 0.000399 -0.000016 0.000010 6 C 0.387636 0.397087 -0.018439 0.000461 0.000187 -0.055976 7 H 0.471665 -0.024074 0.000187 -0.000011 0.000000 0.001087 8 H -0.024074 0.474446 0.000463 -0.000005 -0.000011 -0.006404 9 C 0.000187 0.000463 5.373522 0.397096 0.387637 0.438483 10 H -0.000011 -0.000005 0.397096 0.474399 -0.024080 -0.049681 11 H 0.000000 -0.000011 0.387637 -0.024080 0.471787 -0.044511 12 C 0.001087 -0.006404 0.438483 -0.049681 -0.044511 5.303963 13 H -0.000016 0.000399 -0.042394 0.002273 -0.002383 0.407716 14 C -0.010598 -0.021069 -0.112798 0.000562 0.003386 0.438361 15 H -0.000295 -0.000563 0.003385 -0.000042 -0.000062 -0.044486 16 H -0.000567 0.000963 0.000560 0.001851 -0.000042 -0.049695 13 14 15 16 1 C 0.000217 -0.018453 0.000187 0.000460 2 H 0.000397 0.000461 -0.000011 -0.000005 3 H -0.000016 0.000187 0.000000 -0.000011 4 C 0.000011 -0.056014 0.001090 -0.006419 5 H 0.000004 0.000214 -0.000016 0.000401 6 C 0.000217 0.093305 -0.010574 -0.021080 7 H -0.000016 -0.010598 -0.000295 -0.000567 8 H 0.000399 -0.021069 -0.000563 0.000963 9 C -0.042394 -0.112798 0.003385 0.000560 10 H 0.002273 0.000562 -0.000042 0.001851 11 H -0.002383 0.003386 -0.000062 -0.000042 12 C 0.407716 0.438361 -0.044486 -0.049695 13 H 0.468739 -0.042391 -0.002380 0.002274 14 C -0.042391 5.373753 0.387623 0.397096 15 H -0.002380 0.387623 0.471768 -0.024072 16 H 0.002274 0.397096 -0.024072 0.474396 Mulliken atomic charges: 1 1 C -0.433463 2 H 0.223847 3 H 0.218459 4 C -0.224982 5 H 0.207307 6 C -0.433477 7 H 0.218489 8 H 0.223865 9 C -0.433554 10 H 0.223892 11 H 0.218411 12 C -0.224844 13 H 0.207334 14 C -0.433625 15 H 0.218449 16 H 0.223890 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008843 4 C -0.017674 6 C 0.008877 9 C 0.008750 12 C -0.017509 14 C 0.008714 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084353 2 H -0.009763 3 H 0.018145 4 C -0.212998 5 H 0.027557 6 C 0.084460 7 H 0.018147 8 H -0.009767 9 C 0.084246 10 H -0.009727 11 H 0.018075 12 C -0.212637 13 H 0.027429 14 C 0.084133 15 H 0.018092 16 H -0.009746 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092734 2 H 0.000000 3 H 0.000000 4 C -0.185440 5 H 0.000000 6 C 0.092841 7 H 0.000000 8 H 0.000000 9 C 0.092594 10 H 0.000000 11 H 0.000000 12 C -0.185209 13 H 0.000000 14 C 0.092480 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.7198 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0006 Z= -0.0006 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3784 YY= -35.6415 ZZ= -36.8776 XY= -0.0057 XZ= 2.0259 YZ= 0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4126 YY= 3.3244 ZZ= 2.0882 XY= -0.0057 XZ= 2.0259 YZ= 0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0148 YYY= -0.0045 ZZZ= 0.0024 XYY= 0.0028 XXY= 0.0010 XXZ= -0.0110 XZZ= 0.0035 YZZ= 0.0013 YYZ= 0.0009 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.4018 YYYY= -308.1942 ZZZZ= -86.5036 XXXY= -0.0411 XXXZ= 13.2306 YYYX= -0.0158 YYYZ= 0.0110 ZZZX= 2.6570 ZZZY= 0.0013 XXYY= -111.4419 XXZZ= -73.4299 YYZZ= -68.8293 XXYZ= 0.0001 YYXZ= 4.0240 ZZXY= 0.0012 N-N= 2.317875610198D+02 E-N=-1.001916411441D+03 KE= 2.312275350726D+02 Exact polarizability: 64.155 -0.006 70.920 5.819 0.004 49.759 Approx polarizability: 63.877 -0.005 69.162 7.411 0.005 45.877 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 --- -817.9979 -6.9403 -5.2979 -0.0009 -0.0007 -0.0004 Low frequencies --- 3.9713 209.6502 396.6300 ****** 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 -- -817.9979 209.6502 396.6300 Red. masses -- 9.8885 2.2186 6.7683 Frc consts -- 3.8984 0.0575 0.6273 IR Inten -- 5.9090 1.5793 0.0000 Raman Activ -- 0.0001 0.0000 16.8182 Depolar (P) -- 0.3993 0.6084 0.3877 Depolar (U) -- 0.5707 0.7565 0.5588 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 0.24 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 -0.04 -0.05 -0.16 0.20 -0.15 0.16 0.01 -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 -0.04 -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 0.03 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 -0.24 -0.01 0.02 16 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.4282 422.0903 497.1743 Red. masses -- 4.3763 1.9980 1.8037 Frc consts -- 0.4536 0.2097 0.2627 IR Inten -- 0.0005 6.3505 0.0000 Raman Activ -- 17.1784 0.0013 3.8768 Depolar (P) -- 0.7500 0.6959 0.5412 Depolar (U) -- 0.8571 0.8207 0.7023 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 -0.35 -0.08 3 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.03 -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 -0.03 -0.28 8 1 -0.25 0.23 0.04 0.18 0.24 -0.09 -0.02 0.35 -0.08 9 6 0.20 -0.17 -0.04 0.04 0.05 -0.06 0.00 -0.09 0.06 10 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.03 -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 0.03 0.36 0.08 7 8 9 A A A Frequencies -- 528.3266 575.1605 876.3158 Red. masses -- 1.5772 2.6374 1.5933 Frc consts -- 0.2594 0.5141 0.7209 IR Inten -- 1.2974 0.0000 165.0977 Raman Activ -- 0.0001 36.2956 0.4337 Depolar (P) -- 0.6941 0.7496 0.7236 Depolar (U) -- 0.8195 0.8569 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 0.00 2 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.11 -0.02 0.02 3 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.28 -0.03 -0.08 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.12 0.00 0.00 5 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.23 0.00 -0.14 6 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.00 7 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.28 0.03 -0.07 8 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.11 0.02 0.02 9 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.03 0.01 10 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.17 0.04 0.04 11 1 0.00 0.03 0.24 0.06 0.01 0.02 0.42 0.02 -0.15 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.17 0.00 0.03 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.41 0.00 -0.21 14 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.03 0.01 15 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.42 -0.02 -0.14 16 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.17 -0.04 0.04 10 11 12 A A A Frequencies -- 876.8062 905.6107 909.8898 Red. masses -- 1.3998 1.1817 1.1451 Frc consts -- 0.6340 0.5710 0.5585 IR Inten -- 7.6416 30.2557 0.0111 Raman Activ -- 9.2949 0.0003 0.7418 Depolar (P) -- 0.7215 0.7255 0.7500 Depolar (U) -- 0.8382 0.8409 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 0.16 0.06 -0.04 -0.17 0.03 0.05 0.29 0.20 -0.07 3 1 -0.37 -0.01 0.18 -0.42 0.02 0.17 -0.20 -0.11 0.25 4 6 0.14 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 5 1 -0.47 0.00 0.19 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 -0.37 0.01 0.18 0.42 0.02 -0.17 0.20 -0.11 -0.25 8 1 0.16 -0.06 -0.04 0.17 0.03 -0.05 -0.29 0.20 0.07 9 6 0.00 -0.03 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 10 1 -0.11 0.05 0.03 0.18 0.03 -0.05 0.28 -0.20 -0.07 11 1 0.23 -0.02 -0.13 0.42 0.02 -0.16 -0.21 0.11 0.26 12 6 -0.08 0.00 0.05 0.00 0.06 0.00 0.00 0.01 0.00 13 1 0.34 0.00 -0.12 0.00 0.11 0.00 0.00 -0.07 0.00 14 6 0.00 0.03 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 15 1 0.23 0.02 -0.13 -0.42 0.02 0.16 0.21 0.11 -0.26 16 1 -0.11 -0.05 0.03 -0.18 0.03 0.05 -0.28 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.3969 1087.0226 1097.0528 Red. masses -- 1.2974 1.9477 1.2731 Frc consts -- 0.7944 1.3560 0.9028 IR Inten -- 3.4308 0.0026 38.1463 Raman Activ -- 0.0001 36.6906 0.0017 Depolar (P) -- 0.4594 0.1284 0.1540 Depolar (U) -- 0.6295 0.2276 0.2669 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 -0.23 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 0.03 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 -0.21 12 6 0.00 -0.02 0.00 0.10 0.00 0.01 0.04 0.00 -0.03 13 1 0.00 0.20 0.00 -0.32 0.00 0.18 -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 0.12 0.14 -0.21 16 1 0.24 0.29 -0.10 0.03 -0.09 -0.01 -0.24 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.5664 1135.2817 1137.7505 Red. masses -- 1.0522 1.7035 1.0263 Frc consts -- 0.7605 1.2936 0.7827 IR Inten -- 0.0002 4.2894 2.7896 Raman Activ -- 3.5726 0.0000 0.0000 Depolar (P) -- 0.7500 0.7408 0.3527 Depolar (U) -- 0.8571 0.8511 0.5214 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 -0.05 0.02 0.04 -0.35 0.18 0.08 3 1 -0.26 0.16 -0.10 0.32 -0.27 0.10 0.23 -0.12 0.05 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 0.26 0.09 -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 0.02 -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 0.26 0.09 -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 0.32 -0.27 0.10 0.23 -0.12 0.05 16 1 -0.23 0.25 0.02 -0.05 0.02 0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1165.0978 1222.3330 1247.7807 Red. masses -- 1.2572 1.1711 1.2330 Frc consts -- 1.0055 1.0309 1.1310 IR Inten -- 0.0000 0.0001 0.0001 Raman Activ -- 21.0457 12.7702 7.6935 Depolar (P) -- 0.6664 0.0876 0.7500 Depolar (U) -- 0.7998 0.1610 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 -0.03 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 0.07 -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 -0.07 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 0.03 -0.02 0.01 0.34 -0.06 -0.09 16 1 -0.16 0.01 0.01 -0.44 -0.03 0.12 0.33 -0.05 -0.05 22 23 24 A A A Frequencies -- 1267.5956 1367.7426 1391.5240 Red. masses -- 1.3419 1.4591 1.8707 Frc consts -- 1.2704 1.6083 2.1342 IR Inten -- 6.2296 2.9374 0.0000 Raman Activ -- 0.0001 0.0005 23.9332 Depolar (P) -- 0.7150 0.7498 0.2114 Depolar (U) -- 0.8338 0.8570 0.3490 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 0.20 -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 -- 1411.7487 1414.4364 1575.1254 Red. masses -- 1.3658 1.9616 1.4010 Frc consts -- 1.6038 2.3122 2.0480 IR Inten -- 0.0000 1.1685 4.8889 Raman Activ -- 26.0914 0.0006 0.0003 Depolar (P) -- 0.7500 0.2046 0.7403 Depolar (U) -- 0.8571 0.3397 0.8508 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 -0.05 -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 0.61 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 0.05 -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 0.14 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 -- 1605.9349 1677.6940 1679.4496 Red. masses -- 1.2445 1.4316 1.2230 Frc consts -- 1.8911 2.3742 2.0323 IR Inten -- 0.0001 0.2017 11.5541 Raman Activ -- 18.2791 0.0001 0.0044 Depolar (P) -- 0.7500 0.7353 0.7474 Depolar (U) -- 0.8571 0.8474 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 0.01 -0.11 -0.34 -0.03 -0.07 -0.32 -0.04 3 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 0.07 -0.15 0.31 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 -0.04 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 -0.08 0.33 -0.05 11 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.28 0.07 0.15 0.33 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 -0.02 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.6961 1731.8350 3299.1168 Red. masses -- 1.2184 2.5140 1.0604 Frc consts -- 2.0277 4.4424 6.7999 IR Inten -- 0.0028 0.0000 19.0428 Raman Activ -- 18.7603 3.2721 0.0481 Depolar (P) -- 0.7470 0.7500 0.5578 Depolar (U) -- 0.8552 0.8571 0.7162 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 0.00 -0.03 0.01 2 1 0.07 0.33 0.05 0.04 0.32 0.06 -0.04 0.01 -0.25 3 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 0.10 0.31 0.16 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 -0.25 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 0.11 -0.33 0.17 8 1 0.07 -0.33 0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.26 9 6 -0.01 -0.06 -0.03 0.02 0.12 0.03 0.00 0.03 0.01 10 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.25 11 1 0.06 0.15 0.32 -0.03 -0.02 -0.22 0.11 -0.32 0.16 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 0.05 -0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 15 1 0.06 -0.15 0.32 0.03 -0.02 0.22 0.11 0.33 0.17 16 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.26 34 35 36 A A A Frequencies -- 3299.5704 3303.9542 3305.9446 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7921 6.8384 6.8069 IR Inten -- 0.0101 0.0059 42.1675 Raman Activ -- 48.7254 150.2266 0.0025 Depolar (P) -- 0.7500 0.2646 0.2471 Depolar (U) -- 0.8571 0.4184 0.3962 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 0.33 0.04 -0.01 0.23 -0.06 0.02 -0.34 3 1 -0.11 -0.33 -0.17 -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 0.00 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 -0.31 0.16 -0.10 0.30 -0.15 -0.11 0.31 -0.16 8 1 -0.05 -0.01 -0.32 0.04 0.01 0.24 0.06 0.01 0.33 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 0.33 -0.04 -0.01 -0.22 0.06 0.02 0.33 11 1 -0.11 0.33 -0.17 0.10 -0.29 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 0.00 0.00 0.01 -0.14 0.00 -0.35 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 0.31 0.16 0.10 0.29 0.15 0.11 0.31 0.16 16 1 -0.05 0.01 -0.31 -0.04 0.01 -0.23 -0.05 0.02 -0.33 37 38 39 A A A Frequencies -- 3316.9308 3319.4852 3372.3438 Red. masses -- 1.0878 1.0838 1.1146 Frc consts -- 7.0514 7.0360 7.4686 IR Inten -- 26.4514 0.0080 6.2463 Raman Activ -- 0.1362 318.7289 0.0021 Depolar (P) -- 0.0973 0.1428 0.7490 Depolar (U) -- 0.1773 0.2498 0.8565 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 -0.21 -0.04 0.02 -0.27 -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 -0.05 0.00 0.00 0.00 5 1 0.23 0.00 0.57 0.21 0.00 0.53 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 -0.21 -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 -0.22 0.04 0.01 0.26 0.06 0.03 0.36 11 1 0.02 -0.08 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 0.04 0.00 0.00 0.00 13 1 0.23 0.00 0.59 -0.21 0.00 -0.51 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 0.08 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 16 1 -0.04 0.01 -0.22 0.04 -0.01 0.26 -0.06 0.03 -0.36 40 41 42 A A A Frequencies -- 3377.9851 3378.3416 3382.8666 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4932 7.4882 7.4988 IR Inten -- 0.0002 0.0002 43.3111 Raman Activ -- 124.6394 93.3567 0.0017 Depolar (P) -- 0.6433 0.7489 0.4319 Depolar (U) -- 0.7829 0.8565 0.6032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.05 0.01 0.02 0.04 2 1 0.05 -0.03 0.32 0.06 -0.03 0.40 -0.06 0.03 -0.36 3 1 0.09 0.26 0.13 0.10 0.30 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 0.01 0.00 0.01 -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 -0.31 0.15 -0.09 0.25 -0.12 -0.09 0.27 -0.13 8 1 0.06 0.03 0.38 -0.05 -0.02 -0.34 -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 -0.38 0.05 0.02 0.34 -0.06 -0.03 -0.36 11 1 -0.10 0.31 -0.15 0.09 -0.25 0.12 -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 -0.01 0.00 -0.01 -0.06 0.00 -0.16 14 6 0.01 0.02 0.04 0.01 0.02 0.05 0.01 0.02 0.04 15 1 -0.09 -0.26 -0.12 -0.10 -0.30 -0.14 -0.09 -0.27 -0.13 16 1 -0.05 0.03 -0.31 -0.06 0.03 -0.40 -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 -- 393.11543 447.12973 729.86446 X 0.99990 -0.00035 0.01383 Y 0.00035 1.00000 0.00001 Z -0.01383 -0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19371 0.11867 Rotational constants (GHZ): 4.59087 4.03628 2.47271 1 imaginary frequencies ignored. Zero-point vibrational energy 400729.2 (Joules/Mol) 95.77657 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.64 570.66 603.46 607.29 715.32 (Kelvin) 760.14 827.53 1260.82 1261.53 1302.97 1309.13 1466.68 1563.98 1578.41 1593.54 1633.42 1636.97 1676.31 1758.66 1795.28 1823.79 1967.87 2002.09 2031.19 2035.06 2266.25 2310.58 2413.82 2416.35 2418.14 2491.72 4746.69 4747.34 4753.65 4756.51 4772.32 4775.99 4852.04 4860.16 4860.67 4867.18 Zero-point correction= 0.152630 (Hartree/Particle) Thermal correction to Energy= 0.157987 Thermal correction to Enthalpy= 0.158931 Thermal correction to Gibbs Free Energy= 0.124126 Sum of electronic and zero-point Energies= -231.466692 Sum of electronic and thermal Energies= -231.461335 Sum of electronic and thermal Enthalpies= -231.460391 Sum of electronic and thermal Free Energies= -231.495196 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.139 20.843 73.255 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.353 Vibrational 97.361 14.881 7.772 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.477 0.975 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.187 0.591 Vibration 7 0.932 1.085 0.494 Q Log10(Q) Ln(Q) Total Bot 0.805944D-57 -57.093695 -131.463091 Total V=0 0.129103D+14 13.110935 30.189044 Vib (Bot) 0.215062D-69 -69.667437 -160.415201 Vib (Bot) 1 0.947503D+00 -0.023420 -0.053925 Vib (Bot) 2 0.450483D+00 -0.346322 -0.797436 Vib (Bot) 3 0.418823D+00 -0.377970 -0.870307 Vib (Bot) 4 0.415334D+00 -0.381602 -0.878672 Vib (Bot) 5 0.331403D+00 -0.479644 -1.104421 Vib (Bot) 6 0.303180D+00 -0.518299 -1.193428 Vib (Bot) 7 0.266221D+00 -0.574757 -1.323427 Vib (V=0) 0.344503D+01 0.537194 1.236934 Vib (V=0) 1 0.157134D+01 0.196269 0.451926 Vib (V=0) 2 0.117300D+01 0.069300 0.159568 Vib (V=0) 3 0.115224D+01 0.061542 0.141705 Vib (V=0) 4 0.115000D+01 0.060699 0.139764 Vib (V=0) 5 0.109986D+01 0.041336 0.095180 Vib (V=0) 6 0.108474D+01 0.035325 0.081338 Vib (V=0) 7 0.106646D+01 0.027943 0.064342 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128217D+06 5.107944 11.761476 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099194 0.000064051 -0.000020811 2 1 -0.000032808 0.000006727 0.000012499 3 1 0.000011403 -0.000001736 0.000019860 4 6 -0.000002099 0.000023942 -0.000064085 5 1 0.000014860 0.000021373 -0.000008860 6 6 0.000039846 -0.000003943 -0.000009962 7 1 -0.000003203 0.000025030 0.000029222 8 1 0.000028694 0.000009144 0.000005634 9 6 -0.000039032 -0.000085014 0.000000563 10 1 -0.000012420 -0.000036002 0.000000857 11 1 0.000016808 0.000029043 0.000009604 12 6 -0.000082965 -0.000041134 0.000027074 13 1 0.000017501 0.000012112 -0.000009533 14 6 -0.000029599 -0.000016380 -0.000020722 15 1 -0.000015200 -0.000005159 0.000020314 16 1 -0.000010980 -0.000002053 0.000008347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099194 RMS 0.000032101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025489 RMS 0.000006823 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 0.00600 0.00601 0.00631 Eigenvalues --- 0.00776 0.00813 0.00881 0.01221 0.01373 Eigenvalues --- 0.01513 0.01624 0.01637 0.01646 0.01732 Eigenvalues --- 0.01982 0.02028 0.02183 0.02332 0.02523 Eigenvalues --- 0.02940 0.03315 0.03755 0.04684 0.06441 Eigenvalues --- 0.06519 0.06734 0.08433 0.20343 0.23344 Eigenvalues --- 0.24003 0.25616 0.26209 0.26918 0.27642 Eigenvalues --- 0.28052 0.29703 0.31578 0.32470 0.32799 Eigenvalues --- 0.38944 0.39030 Eigenvectors required to have negative eigenvalues: R4 R21 R6 R24 R22 1 0.30834 -0.30832 0.20192 -0.20159 -0.20117 R10 R26 R5 R8 R23 1 0.20110 -0.12495 0.12476 0.12242 -0.12232 Angle between quadratic step and forces= 43.32 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044866 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03006 0.00000 0.00000 -0.00004 -0.00004 2.03002 R2 2.03333 -0.00001 0.00000 0.00000 0.00000 2.03333 R3 2.62544 -0.00003 0.00000 -0.00010 -0.00010 2.62534 R4 3.81649 0.00002 0.00000 0.00157 0.00157 3.81806 R5 4.51875 0.00002 0.00000 0.00194 0.00194 4.52070 R6 4.64302 0.00000 0.00000 0.00029 0.00029 4.64331 R7 5.05716 0.00002 0.00000 0.00118 0.00118 5.05834 R8 4.52041 0.00000 0.00000 0.00029 0.00029 4.52070 R9 5.24738 0.00000 0.00000 0.00015 0.00015 5.24753 R10 4.64172 0.00002 0.00000 0.00158 0.00158 4.64331 R11 2.03303 0.00000 0.00000 0.00003 0.00003 2.03306 R12 2.62547 -0.00001 0.00000 -0.00013 -0.00013 2.62534 R13 5.05732 0.00000 0.00000 0.00103 0.00103 5.05834 R14 5.24638 0.00000 0.00000 0.00115 0.00115 5.24753 R15 5.43939 0.00001 0.00000 0.00116 0.00116 5.44054 R16 5.05652 0.00001 0.00000 0.00182 0.00182 5.05834 R17 5.24574 0.00001 0.00000 0.00179 0.00179 5.24753 R18 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R19 2.03007 -0.00001 0.00000 -0.00005 -0.00005 2.03002 R20 5.05659 0.00001 0.00000 0.00175 0.00175 5.05834 R21 3.81587 0.00001 0.00000 0.00219 0.00219 3.81806 R22 4.64149 0.00001 0.00000 0.00182 0.00182 4.64331 R23 4.51923 0.00001 0.00000 0.00146 0.00146 4.52070 R24 4.64127 0.00001 0.00000 0.00203 0.00203 4.64331 R25 5.24552 0.00001 0.00000 0.00201 0.00201 5.24753 R26 4.51939 0.00001 0.00000 0.00131 0.00131 4.52070 R27 2.03003 -0.00002 0.00000 -0.00001 -0.00001 2.03002 R28 2.03336 0.00000 0.00000 -0.00003 -0.00003 2.03333 R29 2.62541 -0.00002 0.00000 -0.00007 -0.00007 2.62534 R30 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R31 2.62546 0.00000 0.00000 -0.00013 -0.00013 2.62534 R32 2.03338 -0.00001 0.00000 -0.00005 -0.00005 2.03333 R33 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 A1 1.98639 0.00000 0.00000 0.00012 0.00012 1.98651 A2 2.07421 0.00001 0.00000 0.00053 0.00053 2.07474 A3 2.14178 -0.00002 0.00000 -0.00087 -0.00087 2.14092 A4 1.43625 -0.00001 0.00000 -0.00056 -0.00056 1.43569 A5 2.07734 0.00000 0.00000 -0.00026 -0.00026 2.07707 A6 1.49268 0.00001 0.00000 0.00029 0.00029 1.49297 A7 1.51979 0.00000 0.00000 0.00002 0.00002 1.51981 A8 2.28768 -0.00001 0.00000 -0.00005 -0.00005 2.28763 A9 2.22238 0.00000 0.00000 -0.00010 -0.00010 2.22228 A10 0.76094 0.00000 0.00000 -0.00017 -0.00017 0.76077 A11 0.85968 -0.00001 0.00000 -0.00038 -0.00038 0.85930 A12 0.85174 0.00000 0.00000 -0.00005 -0.00005 0.85169 A13 2.06319 0.00000 0.00000 -0.00036 -0.00036 2.06283 A14 2.10241 0.00001 0.00000 0.00073 0.00073 2.10314 A15 1.67952 0.00000 0.00000 -0.00008 -0.00008 1.67943 A16 1.86671 0.00000 0.00000 -0.00031 -0.00031 1.86640 A17 2.06301 0.00000 0.00000 -0.00018 -0.00019 2.06283 A18 1.90933 0.00000 0.00000 0.00029 0.00029 1.90962 A19 1.51480 0.00001 0.00000 0.00040 0.00040 1.51520 A20 2.13702 0.00000 0.00000 0.00065 0.00065 2.13767 A21 1.90893 0.00000 0.00000 0.00069 0.00069 1.90962 A22 1.51437 0.00000 0.00000 0.00083 0.00083 1.51520 A23 1.67927 0.00000 0.00000 0.00016 0.00016 1.67943 A24 1.86675 -0.00001 0.00000 -0.00035 -0.00035 1.86640 A25 0.93529 -0.00001 0.00000 -0.00040 -0.00040 0.93489 A26 1.03819 -0.00001 0.00000 -0.00058 -0.00058 1.03761 A27 0.77067 -0.00001 0.00000 -0.00026 -0.00026 0.77041 A28 1.03826 -0.00001 0.00000 -0.00065 -0.00065 1.03761 A29 0.95732 -0.00001 0.00000 -0.00081 -0.00081 0.95651 A30 0.77067 0.00000 0.00000 -0.00026 -0.00026 0.77041 A31 2.07746 0.00000 0.00000 -0.00039 -0.00039 2.07707 A32 2.07438 0.00000 0.00000 0.00036 0.00036 2.07474 A33 2.22247 0.00000 0.00000 -0.00019 -0.00019 2.22228 A34 1.98629 0.00000 0.00000 0.00022 0.00022 1.98651 A35 2.28785 0.00000 0.00000 -0.00022 -0.00022 2.28763 A36 1.51937 0.00000 0.00000 0.00044 0.00044 1.51981 A37 1.49318 0.00000 0.00000 -0.00021 -0.00021 1.49297 A38 1.43618 0.00000 0.00000 -0.00049 -0.00049 1.43569 A39 2.14148 0.00000 0.00000 -0.00056 -0.00056 2.14092 A40 0.85199 0.00000 0.00000 -0.00030 -0.00030 0.85169 A41 0.85967 0.00000 0.00000 -0.00037 -0.00037 0.85930 A42 0.76105 0.00000 0.00000 -0.00028 -0.00028 0.76077 A43 0.76092 0.00000 0.00000 -0.00015 -0.00015 0.76077 A44 0.85933 0.00000 0.00000 -0.00003 -0.00003 0.85930 A45 2.14059 0.00000 0.00000 0.00032 0.00032 2.14092 A46 1.49355 -0.00001 0.00000 -0.00057 -0.00057 1.49297 A47 0.85201 -0.00001 0.00000 -0.00032 -0.00032 0.85169 A48 1.43523 0.00001 0.00000 0.00046 0.00046 1.43568 A49 1.52041 -0.00001 0.00000 -0.00060 -0.00060 1.51981 A50 2.22251 0.00000 0.00000 -0.00024 -0.00024 2.22228 A51 2.28843 -0.00002 0.00000 -0.00079 -0.00079 2.28763 A52 1.98644 0.00000 0.00000 0.00007 0.00007 1.98651 A53 2.07504 -0.00001 0.00000 -0.00030 -0.00030 2.07474 A54 2.07662 0.00001 0.00000 0.00046 0.00046 2.07708 A55 0.93502 -0.00001 0.00000 -0.00013 -0.00013 0.93489 A56 1.03750 -0.00001 0.00000 0.00011 0.00011 1.03761 A57 1.91028 0.00000 0.00000 -0.00066 -0.00066 1.90962 A58 1.67925 -0.00001 0.00000 0.00018 0.00018 1.67943 A59 0.77042 0.00000 0.00000 -0.00001 -0.00001 0.77041 A60 1.03736 0.00000 0.00000 0.00025 0.00025 1.03761 A61 0.95590 0.00000 0.00000 0.00061 0.00061 0.95651 A62 1.51584 0.00000 0.00000 -0.00064 -0.00064 1.51520 A63 1.86590 0.00000 0.00000 0.00051 0.00051 1.86640 A64 0.77059 -0.00001 0.00000 -0.00018 -0.00018 0.77041 A65 2.13850 -0.00001 0.00000 -0.00083 -0.00083 2.13767 A66 1.67958 -0.00001 0.00000 -0.00014 -0.00014 1.67943 A67 1.90997 0.00000 0.00000 -0.00035 -0.00035 1.90962 A68 1.86614 0.00000 0.00000 0.00026 0.00026 1.86640 A69 1.51542 0.00000 0.00000 -0.00022 -0.00022 1.51520 A70 2.06271 0.00000 0.00000 0.00012 0.00012 2.06283 A71 2.10340 -0.00001 0.00000 -0.00026 -0.00026 2.10314 A72 2.06274 0.00000 0.00000 0.00009 0.00009 2.06283 A73 0.85218 -0.00001 0.00000 -0.00049 -0.00049 0.85169 A74 0.85955 -0.00001 0.00000 -0.00025 -0.00025 0.85930 A75 2.28797 0.00000 0.00000 -0.00034 -0.00034 2.28763 A76 0.76103 0.00000 0.00000 -0.00025 -0.00025 0.76077 A77 2.22254 0.00000 0.00000 -0.00026 -0.00026 2.22228 A78 1.51946 0.00000 0.00000 0.00034 0.00034 1.51981 A79 1.43616 0.00000 0.00000 -0.00048 -0.00047 1.43569 A80 1.49323 0.00000 0.00000 -0.00026 -0.00026 1.49297 A81 2.14140 0.00000 0.00000 -0.00048 -0.00048 2.14092 A82 2.07681 0.00000 0.00000 0.00026 0.00026 2.07708 A83 2.07485 0.00000 0.00000 -0.00010 -0.00010 2.07474 A84 1.98645 0.00000 0.00000 0.00006 0.00006 1.98651 D1 2.87125 0.00000 0.00000 -0.00022 -0.00022 2.87103 D2 -0.62535 0.00001 0.00000 0.00031 0.00031 -0.62503 D3 -1.38861 0.00001 0.00000 0.00042 0.00042 -1.38819 D4 -1.74434 0.00001 0.00000 0.00047 0.00047 -1.74388 D5 0.31653 -0.00001 0.00000 -0.00096 -0.00096 0.31556 D6 3.10312 -0.00001 0.00000 -0.00043 -0.00043 3.10268 D7 2.33985 -0.00001 0.00000 -0.00033 -0.00033 2.33952 D8 1.98412 -0.00001 0.00000 -0.00028 -0.00028 1.98384 D9 -1.61168 -0.00001 0.00000 -0.00063 -0.00063 -1.61230 D10 1.17492 0.00000 0.00000 -0.00010 -0.00010 1.17482 D11 0.41165 0.00000 0.00000 0.00000 0.00000 0.41166 D12 0.05592 0.00000 0.00000 0.00006 0.00006 0.05597 D13 -2.55066 0.00000 0.00000 0.00077 0.00077 -2.54989 D14 -3.00983 0.00000 0.00000 0.00104 0.00104 -3.00879 D15 1.98287 0.00001 0.00000 0.00079 0.00079 1.98366 D16 -2.15629 0.00000 0.00000 0.00074 0.00074 -2.15555 D17 -2.07168 0.00000 0.00000 0.00071 0.00071 -2.07097 D18 -2.53084 0.00000 0.00000 0.00098 0.00098 -2.52987 D19 2.46186 0.00001 0.00000 0.00073 0.00073 2.46258 D20 -1.67731 0.00000 0.00000 0.00068 0.00068 -1.67663 D21 -3.10004 0.00000 0.00000 0.00073 0.00073 -3.09930 D22 2.72398 0.00000 0.00000 0.00100 0.00101 2.72499 D23 1.43350 0.00001 0.00000 0.00075 0.00075 1.43425 D24 -2.70567 0.00000 0.00000 0.00070 0.00070 -2.70496 D25 -2.02950 0.00001 0.00000 0.00009 0.00009 -2.02941 D26 -3.10359 0.00000 0.00000 0.00091 0.00091 -3.10268 D27 0.62454 0.00000 0.00000 0.00049 0.00049 0.62503 D28 -1.17584 0.00000 0.00000 0.00102 0.00102 -1.17482 D29 -0.31696 0.00000 0.00000 0.00140 0.00140 -0.31556 D30 -2.87202 0.00000 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FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 11 10:32:59 2011.