Entering Link 1 = C:\G09W\l1.exe PID= 536. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 01-Feb-2013 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\cma209\Desktop\3rd Yr Lab\2nd Lab Report\Chair Boat\chair_ redundantcoord_opt.chk --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=15,38=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; 1/18=20,19=15/3(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; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ chair_redundantcoord_opt ------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -0.66454 -0.95597 0.02282 C 0.16494 0.24828 1.55947 H -0.15623 1.16873 1.10417 H 0.31899 0.3198 2.62024 C 0.1589 -2.16405 1.55952 H 0.31297 -2.23629 2.62019 H -0.16733 -3.08276 1.10411 C -0.27336 -0.95692 1.02501 H 3.11613 -0.96492 2.53704 C 2.28666 -2.16917 1.0004 H 2.60783 -3.08961 1.4557 H 2.13261 -2.24068 -0.06038 C 2.2927 0.24317 1.00034 H 2.13863 0.31541 -0.06033 H 2.61893 1.16187 1.45576 C 2.72496 -0.96397 1.53485 The following ModRedundant input section has been read: B 2 13 F B 5 10 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0758 estimate D2E/DX2 ! ! R2 R(2,3) 1.0759 estimate D2E/DX2 ! ! R3 R(2,4) 1.0743 estimate D2E/DX2 ! ! R4 R(2,8) 1.3893 estimate D2E/DX2 ! ! R5 R(2,13) 2.2 Frozen ! ! R6 R(2,14) 2.5542 estimate D2E/DX2 ! ! R7 R(2,15) 2.6206 estimate D2E/DX2 ! ! R8 R(2,16) 2.8326 estimate D2E/DX2 ! ! R9 R(3,13) 2.6201 estimate D2E/DX2 ! ! R10 R(4,13) 2.5545 estimate D2E/DX2 ! ! R11 R(5,6) 1.0742 estimate D2E/DX2 ! ! R12 R(5,7) 1.076 estimate D2E/DX2 ! ! R13 R(5,8) 1.3891 estimate D2E/DX2 ! ! R14 R(5,10) 2.2 Frozen ! ! R15 R(5,11) 2.6201 estimate D2E/DX2 ! ! R16 R(5,12) 2.5545 estimate D2E/DX2 ! ! R17 R(5,16) 2.8329 estimate D2E/DX2 ! ! R18 R(6,10) 2.5542 estimate D2E/DX2 ! ! R19 R(7,10) 2.6206 estimate D2E/DX2 ! ! R20 R(8,10) 2.8326 estimate D2E/DX2 ! ! R21 R(8,13) 2.8329 estimate D2E/DX2 ! ! R22 R(9,16) 1.0758 estimate D2E/DX2 ! ! R23 R(10,11) 1.0759 estimate D2E/DX2 ! ! R24 R(10,12) 1.0743 estimate D2E/DX2 ! ! R25 R(10,16) 1.3893 estimate D2E/DX2 ! ! R26 R(13,14) 1.0742 estimate D2E/DX2 ! ! R27 R(13,15) 1.076 estimate D2E/DX2 ! ! R28 R(13,16) 1.3891 estimate D2E/DX2 ! ! A1 A(3,2,4) 113.8096 estimate D2E/DX2 ! ! A2 A(3,2,8) 119.0216 estimate D2E/DX2 ! ! A3 A(3,2,14) 86.5496 estimate D2E/DX2 ! ! A4 A(3,2,15) 87.9678 estimate D2E/DX2 ! ! A5 A(3,2,16) 129.2124 estimate D2E/DX2 ! ! A6 A(4,2,8) 118.8704 estimate D2E/DX2 ! ! A7 A(4,2,14) 120.9068 estimate D2E/DX2 ! ! A8 A(4,2,15) 83.1993 estimate D2E/DX2 ! ! A9 A(4,2,16) 84.6907 estimate D2E/DX2 ! ! A10 A(8,2,14) 91.296 estimate D2E/DX2 ! ! A11 A(8,2,15) 125.6344 estimate D2E/DX2 ! ! A12 A(8,2,16) 84.867 estimate D2E/DX2 ! ! A13 A(14,2,15) 40.723 estimate D2E/DX2 ! ! A14 A(14,2,16) 46.1612 estimate D2E/DX2 ! ! A15 A(15,2,16) 45.777 estimate D2E/DX2 ! ! A16 A(6,5,7) 113.8257 estimate D2E/DX2 ! ! A17 A(6,5,8) 118.8804 estimate D2E/DX2 ! ! A18 A(6,5,11) 83.1837 estimate D2E/DX2 ! ! A19 A(6,5,12) 120.8838 estimate D2E/DX2 ! ! A20 A(6,5,16) 84.6737 estimate D2E/DX2 ! ! A21 A(7,5,8) 118.9949 estimate D2E/DX2 ! ! A22 A(7,5,11) 87.9941 estimate D2E/DX2 ! ! A23 A(7,5,12) 86.5746 estimate D2E/DX2 ! ! A24 A(7,5,16) 129.2435 estimate D2E/DX2 ! ! A25 A(8,5,11) 125.632 estimate D2E/DX2 ! ! A26 A(8,5,12) 91.2889 estimate D2E/DX2 ! ! A27 A(8,5,16) 84.8591 estimate D2E/DX2 ! ! A28 A(11,5,12) 40.7206 estimate D2E/DX2 ! ! A29 A(11,5,16) 45.7866 estimate D2E/DX2 ! ! A30 A(12,5,16) 46.1582 estimate D2E/DX2 ! ! A31 A(1,8,2) 118.1831 estimate D2E/DX2 ! ! A32 A(1,8,5) 118.1871 estimate D2E/DX2 ! ! A33 A(1,8,10) 108.7169 estimate D2E/DX2 ! ! A34 A(1,8,13) 108.7151 estimate D2E/DX2 ! ! A35 A(2,8,5) 120.5056 estimate D2E/DX2 ! ! A36 A(2,8,10) 95.133 estimate D2E/DX2 ! ! A37 A(5,8,13) 95.1409 estimate D2E/DX2 ! ! A38 A(10,8,13) 50.4013 estimate D2E/DX2 ! ! A39 A(6,10,7) 40.723 estimate D2E/DX2 ! ! A40 A(6,10,8) 46.1612 estimate D2E/DX2 ! ! A41 A(6,10,11) 86.5496 estimate D2E/DX2 ! ! A42 A(6,10,12) 120.9068 estimate D2E/DX2 ! ! A43 A(6,10,16) 91.296 estimate D2E/DX2 ! ! A44 A(7,10,8) 45.777 estimate D2E/DX2 ! ! A45 A(7,10,11) 87.9678 estimate D2E/DX2 ! ! A46 A(7,10,12) 83.1993 estimate D2E/DX2 ! ! A47 A(7,10,16) 125.6344 estimate D2E/DX2 ! ! A48 A(8,10,11) 129.2124 estimate D2E/DX2 ! ! A49 A(8,10,12) 84.6907 estimate D2E/DX2 ! ! A50 A(8,10,16) 84.867 estimate D2E/DX2 ! ! A51 A(11,10,12) 113.8096 estimate D2E/DX2 ! ! A52 A(11,10,16) 119.0216 estimate D2E/DX2 ! ! A53 A(12,10,16) 118.8704 estimate D2E/DX2 ! ! A54 A(3,13,4) 40.7206 estimate D2E/DX2 ! ! A55 A(3,13,8) 45.7866 estimate D2E/DX2 ! ! A56 A(3,13,14) 83.1837 estimate D2E/DX2 ! ! A57 A(3,13,15) 87.9941 estimate D2E/DX2 ! ! A58 A(3,13,16) 125.632 estimate D2E/DX2 ! ! A59 A(4,13,8) 46.1582 estimate D2E/DX2 ! ! A60 A(4,13,14) 120.8838 estimate D2E/DX2 ! ! A61 A(4,13,15) 86.5746 estimate D2E/DX2 ! ! A62 A(4,13,16) 91.2889 estimate D2E/DX2 ! ! A63 A(8,13,14) 84.6737 estimate D2E/DX2 ! ! A64 A(8,13,15) 129.2435 estimate D2E/DX2 ! ! A65 A(8,13,16) 84.8591 estimate D2E/DX2 ! ! A66 A(14,13,15) 113.8257 estimate D2E/DX2 ! ! A67 A(14,13,16) 118.8804 estimate D2E/DX2 ! ! A68 A(15,13,16) 118.9949 estimate D2E/DX2 ! ! A69 A(2,16,5) 50.4013 estimate D2E/DX2 ! ! A70 A(2,16,9) 108.7169 estimate D2E/DX2 ! ! A71 A(2,16,10) 95.133 estimate D2E/DX2 ! ! A72 A(5,16,9) 108.7151 estimate D2E/DX2 ! ! A73 A(5,16,13) 95.1409 estimate D2E/DX2 ! ! A74 A(9,16,10) 118.1831 estimate D2E/DX2 ! ! A75 A(9,16,13) 118.1871 estimate D2E/DX2 ! ! A76 A(10,16,13) 120.5056 estimate D2E/DX2 ! ! D1 D(3,2,8,1) 18.1015 estimate D2E/DX2 ! ! D2 D(3,2,8,5) 177.7653 estimate D2E/DX2 ! ! D3 D(3,2,8,10) 132.5358 estimate D2E/DX2 ! ! D4 D(4,2,8,1) 164.5183 estimate D2E/DX2 ! ! D5 D(4,2,8,5) -35.8179 estimate D2E/DX2 ! ! D6 D(4,2,8,10) -81.0474 estimate D2E/DX2 ! ! D7 D(14,2,8,1) -68.6715 estimate D2E/DX2 ! ! D8 D(14,2,8,5) 90.9923 estimate D2E/DX2 ! ! D9 D(14,2,8,10) 45.7628 estimate D2E/DX2 ! ! D10 D(15,2,8,1) -92.2519 estimate D2E/DX2 ! ! D11 D(15,2,8,5) 67.412 estimate D2E/DX2 ! ! D12 D(15,2,8,10) 22.1825 estimate D2E/DX2 ! ! D13 D(16,2,8,1) -114.4343 estimate D2E/DX2 ! ! D14 D(16,2,8,5) 45.2295 estimate D2E/DX2 ! ! D15 D(16,2,8,10) 0.0 estimate D2E/DX2 ! ! D16 D(3,2,16,5) -146.6445 estimate D2E/DX2 ! ! D17 D(3,2,16,9) 114.1837 estimate D2E/DX2 ! ! D18 D(3,2,16,10) -123.7362 estimate D2E/DX2 ! ! D19 D(4,2,16,5) 96.7754 estimate D2E/DX2 ! ! D20 D(4,2,16,9) -2.3965 estimate D2E/DX2 ! ! D21 D(4,2,16,10) 119.6837 estimate D2E/DX2 ! ! D22 D(8,2,16,5) -22.9083 estimate D2E/DX2 ! ! D23 D(8,2,16,9) -122.0801 estimate D2E/DX2 ! ! D24 D(8,2,16,10) 0.0 estimate D2E/DX2 ! ! D25 D(14,2,16,5) -119.6701 estimate D2E/DX2 ! ! D26 D(14,2,16,9) 141.158 estimate D2E/DX2 ! ! D27 D(14,2,16,10) -96.7618 estimate D2E/DX2 ! ! D28 D(15,2,16,5) -177.555 estimate D2E/DX2 ! ! D29 D(15,2,16,9) 83.2731 estimate D2E/DX2 ! ! D30 D(15,2,16,10) -154.6467 estimate D2E/DX2 ! ! D31 D(6,5,8,1) -164.54 estimate D2E/DX2 ! ! D32 D(6,5,8,2) 35.797 estimate D2E/DX2 ! ! D33 D(6,5,8,13) 81.0215 estimate D2E/DX2 ! ! D34 D(7,5,8,1) -18.1191 estimate D2E/DX2 ! ! D35 D(7,5,8,2) -177.7821 estimate D2E/DX2 ! ! D36 D(7,5,8,13) -132.5577 estimate D2E/DX2 ! ! D37 D(11,5,8,1) 92.2457 estimate D2E/DX2 ! ! D38 D(11,5,8,2) -67.4173 estimate D2E/DX2 ! ! D39 D(11,5,8,13) -22.1929 estimate D2E/DX2 ! ! D40 D(12,5,8,1) 68.6787 estimate D2E/DX2 ! ! D41 D(12,5,8,2) -90.9843 estimate D2E/DX2 ! ! D42 D(12,5,8,13) -45.7599 estimate D2E/DX2 ! ! D43 D(16,5,8,1) 114.4386 estimate D2E/DX2 ! ! D44 D(16,5,8,2) -45.2244 estimate D2E/DX2 ! ! D45 D(16,5,8,13) 0.0 estimate D2E/DX2 ! ! D46 D(6,5,16,2) -96.7858 estimate D2E/DX2 ! ! D47 D(6,5,16,9) 2.3898 estimate D2E/DX2 ! ! D48 D(6,5,16,13) -119.6977 estimate D2E/DX2 ! ! D49 D(7,5,16,2) 146.6179 estimate D2E/DX2 ! ! D50 D(7,5,16,9) -114.2065 estimate D2E/DX2 ! ! D51 D(7,5,16,13) 123.706 estimate D2E/DX2 ! ! D52 D(8,5,16,2) 22.912 estimate D2E/DX2 ! ! D53 D(8,5,16,9) 122.0876 estimate D2E/DX2 ! ! D54 D(8,5,16,13) 0.0 estimate D2E/DX2 ! ! D55 D(11,5,16,2) 177.5502 estimate D2E/DX2 ! ! D56 D(11,5,16,9) -83.2742 estimate D2E/DX2 ! ! D57 D(11,5,16,13) 154.6382 estimate D2E/DX2 ! ! D58 D(12,5,16,2) 119.6721 estimate D2E/DX2 ! ! D59 D(12,5,16,9) -141.1523 estimate D2E/DX2 ! ! D60 D(12,5,16,13) 96.7602 estimate D2E/DX2 ! ! D61 D(1,8,10,6) -141.158 estimate D2E/DX2 ! ! D62 D(1,8,10,7) -83.2731 estimate D2E/DX2 ! ! D63 D(1,8,10,11) -114.1837 estimate D2E/DX2 ! ! D64 D(1,8,10,12) 2.3965 estimate D2E/DX2 ! ! D65 D(1,8,10,16) 122.0801 estimate D2E/DX2 ! ! D66 D(2,8,10,6) 96.7618 estimate D2E/DX2 ! ! D67 D(2,8,10,7) 154.6467 estimate D2E/DX2 ! ! D68 D(2,8,10,11) 123.7362 estimate D2E/DX2 ! ! D69 D(2,8,10,12) -119.6837 estimate D2E/DX2 ! ! D70 D(2,8,10,16) 0.0 estimate D2E/DX2 ! ! D71 D(13,8,10,6) 119.6701 estimate D2E/DX2 ! ! D72 D(13,8,10,7) 177.555 estimate D2E/DX2 ! ! D73 D(13,8,10,11) 146.6445 estimate D2E/DX2 ! ! D74 D(13,8,10,12) -96.7754 estimate D2E/DX2 ! ! D75 D(13,8,10,16) 22.9083 estimate D2E/DX2 ! ! D76 D(1,8,13,3) 83.2742 estimate D2E/DX2 ! ! D77 D(1,8,13,4) 141.1523 estimate D2E/DX2 ! ! D78 D(1,8,13,14) -2.3898 estimate D2E/DX2 ! ! D79 D(1,8,13,15) 114.2065 estimate D2E/DX2 ! ! D80 D(1,8,13,16) -122.0876 estimate D2E/DX2 ! ! D81 D(5,8,13,3) -154.6382 estimate D2E/DX2 ! ! D82 D(5,8,13,4) -96.7602 estimate D2E/DX2 ! ! D83 D(5,8,13,14) 119.6977 estimate D2E/DX2 ! ! D84 D(5,8,13,15) -123.706 estimate D2E/DX2 ! ! D85 D(5,8,13,16) 0.0 estimate D2E/DX2 ! ! D86 D(10,8,13,3) -177.5502 estimate D2E/DX2 ! ! D87 D(10,8,13,4) -119.6721 estimate D2E/DX2 ! ! D88 D(10,8,13,14) 96.7858 estimate D2E/DX2 ! ! D89 D(10,8,13,15) -146.6179 estimate D2E/DX2 ! ! D90 D(10,8,13,16) -22.912 estimate D2E/DX2 ! ! D91 D(6,10,16,2) -45.7628 estimate D2E/DX2 ! ! D92 D(6,10,16,9) 68.6715 estimate D2E/DX2 ! ! D93 D(6,10,16,13) -90.9923 estimate D2E/DX2 ! ! D94 D(7,10,16,2) -22.1825 estimate D2E/DX2 ! ! D95 D(7,10,16,9) 92.2519 estimate D2E/DX2 ! ! D96 D(7,10,16,13) -67.412 estimate D2E/DX2 ! ! D97 D(8,10,16,2) 0.0 estimate D2E/DX2 ! ! D98 D(8,10,16,9) 114.4343 estimate D2E/DX2 ! ! D99 D(8,10,16,13) -45.2295 estimate D2E/DX2 ! ! D100 D(11,10,16,2) -132.5358 estimate D2E/DX2 ! ! D101 D(11,10,16,9) -18.1015 estimate D2E/DX2 ! ! D102 D(11,10,16,13) -177.7653 estimate D2E/DX2 ! ! D103 D(12,10,16,2) 81.0474 estimate D2E/DX2 ! ! D104 D(12,10,16,9) -164.5182 estimate D2E/DX2 ! ! D105 D(12,10,16,13) 35.8179 estimate D2E/DX2 ! ! D106 D(3,13,16,5) 22.1929 estimate D2E/DX2 ! ! D107 D(3,13,16,9) -92.2457 estimate D2E/DX2 ! ! D108 D(3,13,16,10) 67.4173 estimate D2E/DX2 ! ! D109 D(4,13,16,5) 45.7599 estimate D2E/DX2 ! ! D110 D(4,13,16,9) -68.6787 estimate D2E/DX2 ! ! D111 D(4,13,16,10) 90.9843 estimate D2E/DX2 ! ! D112 D(8,13,16,5) 0.0 estimate D2E/DX2 ! ! D113 D(8,13,16,9) -114.4386 estimate D2E/DX2 ! ! D114 D(8,13,16,10) 45.2244 estimate D2E/DX2 ! ! D115 D(14,13,16,5) -81.0215 estimate D2E/DX2 ! ! D116 D(14,13,16,9) 164.54 estimate D2E/DX2 ! ! D117 D(14,13,16,10) -35.797 estimate D2E/DX2 ! ! D118 D(15,13,16,5) 132.5577 estimate D2E/DX2 ! ! D119 D(15,13,16,9) 18.1191 estimate D2E/DX2 ! ! D120 D(15,13,16,10) 177.7821 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.664536 -0.955967 0.022821 2 6 0 0.164937 0.248282 1.559467 3 1 0 -0.156231 1.168726 1.104165 4 1 0 0.318992 0.319796 2.620243 5 6 0 0.158903 -2.164053 1.559521 6 1 0 0.312973 -2.236294 2.620192 7 1 0 -0.167330 -3.082761 1.104109 8 6 0 -0.273364 -0.956920 1.025013 9 1 0 3.116134 -0.964920 2.537043 10 6 0 2.286661 -2.169168 1.000398 11 1 0 2.607829 -3.089613 1.455699 12 1 0 2.132606 -2.240682 -0.060378 13 6 0 2.292695 0.243167 1.000344 14 1 0 2.138625 0.315407 -0.060328 15 1 0 2.618928 1.161874 1.455756 16 6 0 2.724962 -0.963967 1.534852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.121207 0.000000 3 H 2.437621 1.075949 0.000000 4 H 3.056386 1.074287 1.801392 0.000000 5 C 2.121078 2.412343 3.378473 2.705599 0.000000 6 H 3.056321 2.705581 3.756681 2.556096 1.074235 7 H 2.437140 3.378402 4.251501 3.756669 1.076035 8 C 1.075827 1.389338 2.130342 2.127357 1.389145 9 H 4.540359 3.337226 4.161005 3.079191 3.337468 10 C 3.337226 3.264711 4.137636 3.562381 2.200000 11 H 4.161005 4.137636 5.088915 4.268372 2.620054 12 H 3.079191 3.562381 4.268372 4.126859 2.554496 13 C 3.337468 2.200000 2.620054 2.554496 3.265036 14 H 3.079126 2.554150 2.711192 3.239836 3.562434 15 H 4.161693 2.620588 2.797351 2.711979 4.138150 16 C 3.711468 2.832645 3.610421 2.935099 2.832927 6 7 8 9 10 6 H 0.000000 7 H 1.801585 0.000000 8 C 2.127249 2.129953 0.000000 9 H 3.079126 4.161693 3.711468 0.000000 10 C 2.554150 2.620588 2.832645 2.121207 0.000000 11 H 2.711192 2.797351 3.610421 2.437621 1.075949 12 H 3.239836 2.711979 2.935099 3.056386 1.074287 13 C 3.562434 4.138150 2.832927 2.121078 2.412343 14 H 4.126666 4.268593 2.935042 3.056321 2.705581 15 H 4.268593 5.089580 3.611119 2.437140 3.378402 16 C 2.935042 3.611119 3.041372 1.075827 1.389338 11 12 13 14 15 11 H 0.000000 12 H 1.801392 0.000000 13 C 3.378473 2.705599 0.000000 14 H 3.756681 2.556096 1.074235 0.000000 15 H 4.251501 3.756669 1.076035 1.801585 0.000000 16 C 2.130342 2.127357 1.389145 2.127248 2.129953 16 16 C 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.890335 0.004477 -1.257111 2 6 0 -1.060862 1.208725 0.279535 3 1 0 -1.382030 2.129169 -0.175767 4 1 0 -0.906807 1.280239 1.340310 5 6 0 -1.066896 -1.203610 0.279588 6 1 0 -0.912826 -1.275850 1.340260 7 1 0 -1.393129 -2.122318 -0.175824 8 6 0 -1.499163 0.003523 -0.254920 9 1 0 1.890335 -0.004477 1.257111 10 6 0 1.060862 -1.208725 -0.279535 11 1 0 1.382030 -2.129169 0.175767 12 1 0 0.906807 -1.280239 -1.340310 13 6 0 1.066896 1.203610 -0.279588 14 1 0 0.912826 1.275850 -1.340260 15 1 0 1.393129 2.122318 0.175824 16 6 0 1.499163 -0.003523 0.254920 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5804359 3.5481920 2.2829914 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2335111905 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state of the initial guess is 1-AG. 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=4687432. SCF Done: E(RHF) = -231.612132584 A.U. after 10 cycles Convg = 0.5316D-08 -V/T = 2.0026 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17254 -11.17189 -11.17166 -11.17140 -11.15576 Alpha occ. eigenvalues -- -11.15572 -1.08600 -1.04010 -0.93702 -0.88046 Alpha occ. eigenvalues -- -0.75790 -0.74638 -0.65089 -0.63466 -0.59842 Alpha occ. eigenvalues -- -0.57470 -0.52525 -0.50788 -0.50571 -0.49966 Alpha occ. eigenvalues -- -0.47504 -0.30757 -0.30176 Alpha virt. eigenvalues -- 0.15749 0.16143 0.28284 0.28826 0.31676 Alpha virt. eigenvalues -- 0.31727 0.32852 0.32920 0.37657 0.38343 Alpha virt. eigenvalues -- 0.38632 0.38777 0.41579 0.52785 0.53872 Alpha virt. eigenvalues -- 0.56995 0.57624 0.87238 0.87510 0.88411 Alpha virt. eigenvalues -- 0.93488 0.99231 0.99548 1.05504 1.07050 Alpha virt. eigenvalues -- 1.07417 1.09325 1.11980 1.12949 1.18443 Alpha virt. eigenvalues -- 1.24741 1.28927 1.29820 1.31152 1.33174 Alpha virt. eigenvalues -- 1.34323 1.38212 1.39884 1.40746 1.42829 Alpha virt. eigenvalues -- 1.44045 1.48716 1.59561 1.60334 1.64373 Alpha virt. eigenvalues -- 1.74370 1.87030 1.94065 2.20403 2.26375 Alpha virt. eigenvalues -- 2.64014 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.467539 -0.041707 -0.002436 0.002320 -0.041725 0.002321 2 C -0.041707 5.294465 0.387542 0.394421 -0.109652 -0.000075 3 H -0.002436 0.387542 0.479466 -0.025665 0.003363 -0.000027 4 H 0.002320 0.394421 -0.025665 0.476710 -0.000077 0.001914 5 C -0.041725 -0.109652 0.003363 -0.000077 5.294435 0.394439 6 H 0.002321 -0.000075 -0.000027 0.001914 0.394439 0.476628 7 H -0.002441 0.003366 -0.000062 -0.000027 0.387565 -0.025642 8 C 0.405335 0.437705 -0.046214 -0.051558 0.437633 -0.051554 9 H 0.000002 0.000115 -0.000007 0.000190 0.000117 0.000190 10 C 0.000115 -0.017434 0.000138 0.000281 0.106752 -0.011002 11 H -0.000007 0.000138 0.000000 -0.000006 -0.006878 -0.000158 12 H 0.000190 0.000281 -0.000006 0.000000 -0.010985 0.000397 13 C 0.000117 0.106752 -0.006878 -0.010985 -0.017400 0.000282 14 H 0.000190 -0.011002 -0.000158 0.000397 0.000282 0.000000 15 H -0.000007 -0.006868 0.000047 -0.000157 0.000138 -0.000006 16 C -0.000056 -0.032413 0.000432 -0.003219 -0.032379 -0.003219 7 8 9 10 11 12 1 H -0.002441 0.405335 0.000002 0.000115 -0.000007 0.000190 2 C 0.003366 0.437705 0.000115 -0.017434 0.000138 0.000281 3 H -0.000062 -0.046214 -0.000007 0.000138 0.000000 -0.000006 4 H -0.000027 -0.051558 0.000190 0.000281 -0.000006 0.000000 5 C 0.387565 0.437633 0.000117 0.106752 -0.006878 -0.010985 6 H -0.025642 -0.051554 0.000190 -0.011002 -0.000158 0.000397 7 H 0.479497 -0.046271 -0.000007 -0.006868 0.000047 -0.000157 8 C -0.046271 5.266770 -0.000056 -0.032413 0.000432 -0.003219 9 H -0.000007 -0.000056 0.467539 -0.041707 -0.002436 0.002320 10 C -0.006868 -0.032413 -0.041707 5.294465 0.387542 0.394421 11 H 0.000047 0.000432 -0.002436 0.387542 0.479466 -0.025665 12 H -0.000157 -0.003219 0.002320 0.394421 -0.025665 0.476710 13 C 0.000138 -0.032379 -0.041725 -0.109652 0.003363 -0.000077 14 H -0.000006 -0.003219 0.002321 -0.000075 -0.000027 0.001914 15 H 0.000000 0.000431 -0.002441 0.003366 -0.000062 -0.000027 16 C 0.000431 -0.030560 0.405335 0.437705 -0.046214 -0.051558 13 14 15 16 1 H 0.000117 0.000190 -0.000007 -0.000056 2 C 0.106752 -0.011002 -0.006868 -0.032413 3 H -0.006878 -0.000158 0.000047 0.000432 4 H -0.010985 0.000397 -0.000157 -0.003219 5 C -0.017400 0.000282 0.000138 -0.032379 6 H 0.000282 0.000000 -0.000006 -0.003219 7 H 0.000138 -0.000006 0.000000 0.000431 8 C -0.032379 -0.003219 0.000431 -0.030560 9 H -0.041725 0.002321 -0.002441 0.405335 10 C -0.109652 -0.000075 0.003366 0.437705 11 H 0.003363 -0.000027 -0.000062 -0.046214 12 H -0.000077 0.001914 -0.000027 -0.051558 13 C 5.294435 0.394439 0.387565 0.437633 14 H 0.394439 0.476628 -0.025642 -0.051554 15 H 0.387565 -0.025642 0.479497 -0.046271 16 C 0.437633 -0.051554 -0.046271 5.266770 Mulliken atomic charges: 1 1 H 0.210251 2 C -0.405634 3 H 0.210466 4 H 0.215460 5 C -0.405627 6 H 0.215511 7 H 0.210437 8 C -0.250864 9 H 0.210251 10 C -0.405634 11 H 0.210466 12 H 0.215460 13 C -0.405627 14 H 0.215511 15 H 0.210437 16 C -0.250864 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C 0.020291 5 C 0.020321 8 C -0.040612 10 C 0.020291 13 C 0.020321 16 C -0.040612 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 603.8672 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3309 YY= -35.9248 ZZ= -36.7695 XY= 0.0201 XZ= 1.8616 YZ= -0.0049 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6559 YY= 2.7503 ZZ= 1.9056 XY= 0.0201 XZ= 1.8616 YZ= -0.0049 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -453.6900 YYYY= -309.9041 ZZZZ= -87.0735 XXXY= 0.2403 XXXZ= 19.6532 YYYX= 0.0875 YYYZ= -0.0357 ZZZX= 6.2533 ZZZY= -0.0168 XXYY= -117.5804 XXZZ= -80.7905 YYZZ= -68.9723 XXYZ= -0.0203 YYXZ= 4.7688 ZZXY= 0.0218 N-N= 2.262335111905D+02 E-N=-9.906487314437D+02 KE= 2.310142057069D+02 Symmetry AG KE= 1.141675624406D+02 Symmetry AU KE= 1.168466432664D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 -0.000424650 -0.000001230 0.000187334 2 6 0.001709007 0.000147092 -0.002365822 3 1 0.002185794 0.000022119 -0.000707635 4 1 0.005136127 -0.000668715 -0.000950945 5 6 0.001716293 -0.000295731 -0.002408191 6 1 0.005119388 0.000628875 -0.000920246 7 1 0.002252453 -0.000015793 -0.000652226 8 6 0.019339906 0.000134713 -0.000808754 9 1 0.000424650 0.000001230 -0.000187334 10 6 -0.001709007 -0.000147092 0.002365822 11 1 -0.002185794 -0.000022119 0.000707635 12 1 -0.005136127 0.000668715 0.000950945 13 6 -0.001716293 0.000295731 0.002408191 14 1 -0.005119388 -0.000628875 0.000920246 15 1 -0.002252453 0.000015793 0.000652226 16 6 -0.019339906 -0.000134713 0.000808754 ------------------------------------------------------------------- Cartesian Forces: Max 0.019339906 RMS 0.004369646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004054414 RMS 0.000939148 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01420 0.02405 0.02462 0.03036 0.03372 Eigenvalues --- 0.03462 0.03500 0.04131 0.04214 0.04593 Eigenvalues --- 0.04678 0.05709 0.05942 0.06042 0.06081 Eigenvalues --- 0.06373 0.06413 0.06778 0.06857 0.07162 Eigenvalues --- 0.07660 0.07698 0.07927 0.08537 0.08852 Eigenvalues --- 0.12887 0.26723 0.26803 0.27487 0.27515 Eigenvalues --- 0.28375 0.28420 0.28509 0.29426 0.33296 Eigenvalues --- 0.34218 0.34231 0.34316 0.36503 0.36503 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.11410399D-03 EMin= 1.42033552D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00670292 RMS(Int)= 0.00010570 Iteration 2 RMS(Cart)= 0.00006379 RMS(Int)= 0.00007987 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007987 Iteration 1 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000478 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000518 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000594 ClnCor: largest displacement from symmetrization is 6.03D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 -0.00002 0.00000 -0.00005 -0.00005 2.03296 R2 2.03325 0.00041 0.00000 -0.00099 -0.00099 2.03226 R3 2.03011 0.00072 0.00000 -0.00069 -0.00066 2.02945 R4 2.62547 -0.00112 0.00000 -0.00807 -0.00806 2.61741 R5 4.15740 -0.00222 0.00000 0.00000 -0.00003 4.15737 R6 4.82664 -0.00267 0.00000 -0.02604 -0.02607 4.80058 R7 4.95219 -0.00193 0.00000 -0.01210 -0.01210 4.94009 R8 5.35292 -0.00400 0.00000 -0.03204 -0.03197 5.32096 R9 4.95118 -0.00191 0.00000 -0.01175 -0.01176 4.93942 R10 4.82730 -0.00268 0.00000 -0.02622 -0.02624 4.80106 R11 2.03001 0.00074 0.00000 -0.00060 -0.00057 2.02944 R12 2.03341 0.00037 0.00000 -0.00113 -0.00114 2.03227 R13 2.62510 -0.00100 0.00000 -0.00770 -0.00769 2.61742 R14 4.15740 -0.00222 0.00000 0.00000 -0.00003 4.15737 R15 4.95118 -0.00191 0.00000 -0.01175 -0.01176 4.93942 R16 4.82730 -0.00268 0.00000 -0.02622 -0.02624 4.80106 R17 5.35346 -0.00405 0.00000 -0.03235 -0.03228 5.32118 R18 4.82664 -0.00267 0.00000 -0.02604 -0.02607 4.80058 R19 4.95219 -0.00193 0.00000 -0.01210 -0.01210 4.94009 R20 5.35292 -0.00400 0.00000 -0.03204 -0.03197 5.32096 R21 5.35346 -0.00405 0.00000 -0.03235 -0.03228 5.32118 R22 2.03302 -0.00002 0.00000 -0.00005 -0.00005 2.03296 R23 2.03325 0.00041 0.00000 -0.00099 -0.00099 2.03226 R24 2.03011 0.00072 0.00000 -0.00069 -0.00066 2.02945 R25 2.62547 -0.00112 0.00000 -0.00807 -0.00806 2.61741 R26 2.03001 0.00074 0.00000 -0.00060 -0.00057 2.02944 R27 2.03341 0.00037 0.00000 -0.00113 -0.00114 2.03227 R28 2.62510 -0.00100 0.00000 -0.00770 -0.00769 2.61742 A1 1.98635 0.00015 0.00000 0.00662 0.00643 1.99278 A2 2.07732 0.00090 0.00000 0.00751 0.00737 2.08469 A3 1.51058 -0.00023 0.00000 -0.00695 -0.00691 1.50367 A4 1.53533 -0.00028 0.00000 -0.00763 -0.00761 1.52772 A5 2.25518 0.00021 0.00000 -0.00343 -0.00346 2.25173 A6 2.07468 -0.00031 0.00000 0.00556 0.00519 2.07987 A7 2.11022 -0.00013 0.00000 -0.01147 -0.01147 2.09876 A8 1.45210 -0.00062 0.00000 -0.01363 -0.01358 1.43853 A9 1.47813 -0.00044 0.00000 -0.01566 -0.01557 1.46256 A10 1.59342 -0.00066 0.00000 -0.01480 -0.01470 1.57872 A11 2.19273 -0.00044 0.00000 -0.01217 -0.01211 2.18062 A12 1.48121 -0.00125 0.00000 -0.01443 -0.01435 1.46686 A13 0.71075 0.00058 0.00000 0.00402 0.00399 0.71474 A14 0.80567 0.00045 0.00000 0.00479 0.00472 0.81039 A15 0.79896 0.00062 0.00000 0.00425 0.00421 0.80317 A16 1.98663 0.00015 0.00000 0.00638 0.00618 1.99282 A17 2.07485 -0.00032 0.00000 0.00546 0.00510 2.07995 A18 1.45183 -0.00062 0.00000 -0.01364 -0.01359 1.43824 A19 2.10982 -0.00013 0.00000 -0.01139 -0.01139 2.09843 A20 1.47784 -0.00043 0.00000 -0.01560 -0.01551 1.46233 A21 2.07685 0.00092 0.00000 0.00786 0.00772 2.08457 A22 1.53579 -0.00028 0.00000 -0.00777 -0.00775 1.52804 A23 1.51101 -0.00023 0.00000 -0.00701 -0.00696 1.50405 A24 2.25573 0.00019 0.00000 -0.00362 -0.00364 2.25208 A25 2.19269 -0.00045 0.00000 -0.01215 -0.01210 2.18060 A26 1.59329 -0.00067 0.00000 -0.01475 -0.01464 1.57865 A27 1.48107 -0.00125 0.00000 -0.01437 -0.01429 1.46678 A28 0.71071 0.00059 0.00000 0.00408 0.00405 0.71475 A29 0.79913 0.00061 0.00000 0.00413 0.00409 0.80322 A30 0.80561 0.00043 0.00000 0.00477 0.00470 0.81032 A31 2.06268 -0.00059 0.00000 -0.00055 -0.00060 2.06208 A32 2.06275 -0.00060 0.00000 -0.00058 -0.00064 2.06211 A33 1.89747 -0.00022 0.00000 -0.00012 -0.00012 1.89735 A34 1.89744 -0.00022 0.00000 -0.00012 -0.00012 1.89732 A35 2.10322 0.00157 0.00000 0.01003 0.00977 2.11299 A36 1.66038 0.00125 0.00000 0.01443 0.01435 1.67473 A37 1.66052 0.00125 0.00000 0.01437 0.01429 1.67482 A38 0.87967 0.00075 0.00000 0.00553 0.00547 0.88514 A39 0.71075 0.00058 0.00000 0.00402 0.00399 0.71474 A40 0.80567 0.00045 0.00000 0.00479 0.00472 0.81039 A41 1.51058 -0.00023 0.00000 -0.00695 -0.00691 1.50367 A42 2.11022 -0.00013 0.00000 -0.01147 -0.01147 2.09876 A43 1.59342 -0.00066 0.00000 -0.01480 -0.01470 1.57872 A44 0.79896 0.00062 0.00000 0.00425 0.00421 0.80317 A45 1.53533 -0.00028 0.00000 -0.00763 -0.00761 1.52772 A46 1.45210 -0.00062 0.00000 -0.01363 -0.01358 1.43853 A47 2.19273 -0.00044 0.00000 -0.01217 -0.01211 2.18062 A48 2.25518 0.00021 0.00000 -0.00343 -0.00346 2.25173 A49 1.47813 -0.00044 0.00000 -0.01566 -0.01557 1.46256 A50 1.48121 -0.00125 0.00000 -0.01443 -0.01435 1.46686 A51 1.98635 0.00015 0.00000 0.00662 0.00643 1.99278 A52 2.07732 0.00090 0.00000 0.00751 0.00737 2.08469 A53 2.07468 -0.00031 0.00000 0.00556 0.00519 2.07987 A54 0.71071 0.00059 0.00000 0.00408 0.00405 0.71475 A55 0.79913 0.00061 0.00000 0.00413 0.00409 0.80322 A56 1.45183 -0.00062 0.00000 -0.01364 -0.01359 1.43824 A57 1.53579 -0.00028 0.00000 -0.00777 -0.00775 1.52804 A58 2.19269 -0.00045 0.00000 -0.01215 -0.01210 2.18060 A59 0.80561 0.00043 0.00000 0.00477 0.00470 0.81032 A60 2.10982 -0.00013 0.00000 -0.01139 -0.01139 2.09843 A61 1.51101 -0.00023 0.00000 -0.00701 -0.00696 1.50405 A62 1.59329 -0.00067 0.00000 -0.01475 -0.01464 1.57865 A63 1.47784 -0.00043 0.00000 -0.01560 -0.01551 1.46233 A64 2.25573 0.00019 0.00000 -0.00362 -0.00364 2.25208 A65 1.48107 -0.00125 0.00000 -0.01437 -0.01429 1.46678 A66 1.98663 0.00015 0.00000 0.00638 0.00618 1.99282 A67 2.07485 -0.00032 0.00000 0.00546 0.00510 2.07995 A68 2.07685 0.00092 0.00000 0.00786 0.00772 2.08457 A69 0.87967 0.00075 0.00000 0.00553 0.00547 0.88514 A70 1.89747 -0.00022 0.00000 -0.00012 -0.00012 1.89735 A71 1.66038 0.00125 0.00000 0.01443 0.01435 1.67473 A72 1.89744 -0.00022 0.00000 -0.00012 -0.00012 1.89732 A73 1.66052 0.00125 0.00000 0.01437 0.01429 1.67482 A74 2.06268 -0.00059 0.00000 -0.00055 -0.00060 2.06208 A75 2.06275 -0.00060 0.00000 -0.00058 -0.00064 2.06211 A76 2.10322 0.00157 0.00000 0.01003 0.00977 2.11299 D1 0.31593 -0.00057 0.00000 -0.01966 -0.01972 0.29621 D2 3.10259 0.00049 0.00000 0.00807 0.00810 3.11069 D3 2.31319 -0.00024 0.00000 -0.01091 -0.01097 2.30221 D4 2.87139 0.00084 0.00000 0.01859 0.01863 2.89002 D5 -0.62514 0.00190 0.00000 0.04632 0.04645 -0.57869 D6 -1.41454 0.00117 0.00000 0.02735 0.02738 -1.38717 D7 -1.19854 0.00008 0.00000 -0.00344 -0.00342 -1.20196 D8 1.58812 0.00114 0.00000 0.02429 0.02440 1.61251 D9 0.79871 0.00040 0.00000 0.00531 0.00533 0.80404 D10 -1.61010 -0.00063 0.00000 -0.00507 -0.00509 -1.61519 D11 1.17656 0.00043 0.00000 0.02266 0.02272 1.19929 D12 0.38716 -0.00031 0.00000 0.00369 0.00365 0.39081 D13 -1.99726 -0.00033 0.00000 -0.00875 -0.00874 -2.00600 D14 0.78940 0.00073 0.00000 0.01898 0.01907 0.80847 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.55943 0.00003 0.00000 -0.00028 -0.00029 -2.55972 D17 1.99288 -0.00001 0.00000 -0.00138 -0.00137 1.99151 D18 -2.15960 -0.00016 0.00000 0.00456 0.00455 -2.15506 D19 1.68905 0.00014 0.00000 0.00554 0.00558 1.69463 D20 -0.04183 0.00010 0.00000 0.00444 0.00449 -0.03734 D21 2.08887 -0.00005 0.00000 0.01038 0.01041 2.09928 D22 -0.39983 0.00019 0.00000 -0.00484 -0.00483 -0.40466 D23 -2.13070 0.00015 0.00000 -0.00594 -0.00592 -2.13662 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -2.08864 -0.00001 0.00000 0.00278 0.00274 -2.08590 D26 2.46367 -0.00005 0.00000 0.00168 0.00165 2.46532 D27 -1.68881 -0.00020 0.00000 0.00761 0.00757 -1.68124 D28 -3.09892 -0.00031 0.00000 0.00162 0.00157 -3.09735 D29 1.45339 -0.00034 0.00000 0.00052 0.00048 1.45388 D30 -2.69909 -0.00049 0.00000 0.00646 0.00640 -2.69269 D31 -2.87176 -0.00084 0.00000 -0.01853 -0.01856 -2.89033 D32 0.62478 -0.00190 0.00000 -0.04626 -0.04639 0.57839 D33 1.41409 -0.00116 0.00000 -0.02723 -0.02726 1.38683 D34 -0.31624 0.00057 0.00000 0.01967 0.01972 -0.29651 D35 -3.10288 -0.00049 0.00000 -0.00807 -0.00810 -3.11098 D36 -2.31357 0.00025 0.00000 0.01096 0.01102 -2.30254 D37 1.60999 0.00065 0.00000 0.00522 0.00524 1.61523 D38 -1.17665 -0.00041 0.00000 -0.02252 -0.02258 -1.19924 D39 -0.38734 0.00033 0.00000 -0.00349 -0.00346 -0.39080 D40 1.19867 -0.00007 0.00000 0.00342 0.00339 1.20206 D41 -1.58798 -0.00113 0.00000 -0.02432 -0.02443 -1.61241 D42 -0.79866 -0.00039 0.00000 -0.00529 -0.00531 -0.80397 D43 1.99733 0.00032 0.00000 0.00871 0.00870 2.00603 D44 -0.78932 -0.00074 0.00000 -0.01903 -0.01912 -0.80844 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -1.68923 -0.00015 0.00000 -0.00550 -0.00554 -1.69477 D47 0.04171 -0.00010 0.00000 -0.00440 -0.00445 0.03726 D48 -2.08912 0.00006 0.00000 -0.01028 -0.01031 -2.09943 D49 2.55897 -0.00003 0.00000 0.00066 0.00066 2.55963 D50 -1.99328 0.00002 0.00000 0.00175 0.00175 -1.99153 D51 2.15908 0.00018 0.00000 -0.00412 -0.00411 2.15497 D52 0.39989 -0.00021 0.00000 0.00478 0.00477 0.40466 D53 2.13083 -0.00016 0.00000 0.00587 0.00586 2.13669 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 3.09883 0.00031 0.00000 -0.00150 -0.00145 3.09738 D56 -1.45341 0.00036 0.00000 -0.00041 -0.00037 -1.45378 D57 2.69895 0.00052 0.00000 -0.00628 -0.00623 2.69272 D58 2.08867 -0.00001 0.00000 -0.00282 -0.00278 2.08589 D59 -2.46357 0.00003 0.00000 -0.00172 -0.00169 -2.46527 D60 1.68878 0.00019 0.00000 -0.00760 -0.00755 1.68123 D61 -2.46367 0.00005 0.00000 -0.00168 -0.00165 -2.46532 D62 -1.45339 0.00034 0.00000 -0.00052 -0.00048 -1.45388 D63 -1.99288 0.00001 0.00000 0.00138 0.00137 -1.99151 D64 0.04183 -0.00010 0.00000 -0.00444 -0.00449 0.03734 D65 2.13070 -0.00015 0.00000 0.00594 0.00592 2.13662 D66 1.68881 0.00020 0.00000 -0.00761 -0.00757 1.68124 D67 2.69909 0.00049 0.00000 -0.00646 -0.00640 2.69269 D68 2.15960 0.00016 0.00000 -0.00456 -0.00455 2.15506 D69 -2.08887 0.00005 0.00000 -0.01038 -0.01041 -2.09928 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 2.08864 0.00001 0.00000 -0.00278 -0.00274 2.08590 D72 3.09892 0.00031 0.00000 -0.00162 -0.00157 3.09735 D73 2.55943 -0.00003 0.00000 0.00028 0.00029 2.55972 D74 -1.68905 -0.00014 0.00000 -0.00554 -0.00558 -1.69463 D75 0.39983 -0.00019 0.00000 0.00484 0.00483 0.40466 D76 1.45341 -0.00036 0.00000 0.00041 0.00037 1.45378 D77 2.46357 -0.00003 0.00000 0.00172 0.00169 2.46527 D78 -0.04171 0.00010 0.00000 0.00440 0.00445 -0.03726 D79 1.99328 -0.00002 0.00000 -0.00175 -0.00175 1.99153 D80 -2.13083 0.00016 0.00000 -0.00587 -0.00586 -2.13669 D81 -2.69895 -0.00052 0.00000 0.00628 0.00623 -2.69272 D82 -1.68878 -0.00019 0.00000 0.00760 0.00755 -1.68123 D83 2.08912 -0.00006 0.00000 0.01028 0.01031 2.09943 D84 -2.15908 -0.00018 0.00000 0.00412 0.00411 -2.15497 D85 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D86 -3.09883 -0.00031 0.00000 0.00150 0.00145 -3.09738 D87 -2.08867 0.00001 0.00000 0.00282 0.00278 -2.08589 D88 1.68923 0.00015 0.00000 0.00550 0.00554 1.69477 D89 -2.55897 0.00003 0.00000 -0.00066 -0.00066 -2.55963 D90 -0.39989 0.00021 0.00000 -0.00478 -0.00477 -0.40466 D91 -0.79871 -0.00040 0.00000 -0.00531 -0.00533 -0.80404 D92 1.19854 -0.00008 0.00000 0.00344 0.00342 1.20196 D93 -1.58812 -0.00114 0.00000 -0.02429 -0.02440 -1.61251 D94 -0.38716 0.00031 0.00000 -0.00369 -0.00365 -0.39081 D95 1.61010 0.00063 0.00000 0.00507 0.00509 1.61519 D96 -1.17656 -0.00043 0.00000 -0.02266 -0.02272 -1.19929 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 1.99726 0.00033 0.00000 0.00875 0.00874 2.00600 D99 -0.78940 -0.00073 0.00000 -0.01898 -0.01907 -0.80847 D100 -2.31319 0.00024 0.00000 0.01091 0.01097 -2.30221 D101 -0.31593 0.00057 0.00000 0.01966 0.01972 -0.29621 D102 -3.10259 -0.00049 0.00000 -0.00807 -0.00810 -3.11069 D103 1.41454 -0.00117 0.00000 -0.02735 -0.02738 1.38717 D104 -2.87139 -0.00084 0.00000 -0.01859 -0.01863 -2.89002 D105 0.62514 -0.00190 0.00000 -0.04632 -0.04645 0.57869 D106 0.38734 -0.00033 0.00000 0.00349 0.00346 0.39080 D107 -1.60999 -0.00065 0.00000 -0.00522 -0.00524 -1.61523 D108 1.17665 0.00041 0.00000 0.02252 0.02258 1.19924 D109 0.79866 0.00039 0.00000 0.00529 0.00531 0.80397 D110 -1.19867 0.00007 0.00000 -0.00342 -0.00339 -1.20206 D111 1.58798 0.00113 0.00000 0.02432 0.02443 1.61241 D112 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D113 -1.99733 -0.00032 0.00000 -0.00871 -0.00870 -2.00603 D114 0.78932 0.00074 0.00000 0.01903 0.01912 0.80844 D115 -1.41409 0.00116 0.00000 0.02723 0.02726 -1.38683 D116 2.87176 0.00084 0.00000 0.01853 0.01856 2.89033 D117 -0.62478 0.00190 0.00000 0.04626 0.04639 -0.57839 D118 2.31357 -0.00025 0.00000 -0.01096 -0.01102 2.30254 D119 0.31624 -0.00057 0.00000 -0.01967 -0.01972 0.29651 D120 3.10288 0.00049 0.00000 0.00807 0.00810 3.11098 Item Value Threshold Converged? Maximum Force 0.002688 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.035900 0.001800 NO RMS Displacement 0.006708 0.001200 NO Predicted change in Energy=-1.105070D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.645539 -0.955843 0.019203 2 6 0 0.165153 0.248025 1.560355 3 1 0 -0.149380 1.169550 1.103850 4 1 0 0.335817 0.317095 2.618394 5 6 0 0.159157 -2.163761 1.560362 6 1 0 0.329769 -2.233683 2.618347 7 1 0 -0.160246 -3.083656 1.103933 8 6 0 -0.254952 -0.956831 1.021591 9 1 0 3.097137 -0.965043 2.540662 10 6 0 2.286445 -2.168912 0.999510 11 1 0 2.600978 -3.090437 1.456014 12 1 0 2.115781 -2.237981 -0.058529 13 6 0 2.292441 0.242875 0.999503 14 1 0 2.121828 0.312797 -0.058482 15 1 0 2.611844 1.162770 1.455931 16 6 0 2.706550 -0.964056 1.538273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.116995 0.000000 3 H 2.437197 1.075424 0.000000 4 H 3.056015 1.073938 1.804422 0.000000 5 C 2.117020 2.411794 3.378544 2.702829 0.000000 6 H 3.056084 2.702836 3.755700 2.550785 1.073932 7 H 2.437158 3.378506 4.253220 3.755633 1.075431 8 C 1.075798 1.385075 2.130589 2.126423 1.385078 9 H 4.512811 3.321004 4.142558 3.045456 3.321090 10 C 3.321004 3.264355 4.133940 3.550488 2.199986 11 H 4.142558 4.133940 5.082910 4.253628 2.613830 12 H 3.045456 3.550488 4.253628 4.106410 2.540609 13 C 3.321090 2.199986 2.613830 2.540609 3.264561 14 H 3.045292 2.540356 2.691362 3.217999 3.550503 15 H 4.142855 2.614184 2.783589 2.691985 4.134294 16 C 3.680237 2.815729 3.591286 2.903167 2.815847 6 7 8 9 10 6 H 0.000000 7 H 1.804444 0.000000 8 C 2.126471 2.130525 0.000000 9 H 3.045292 4.142855 3.680237 0.000000 10 C 2.540356 2.614184 2.815729 2.116995 0.000000 11 H 2.691362 2.783589 3.591286 2.437197 1.075424 12 H 3.217999 2.691985 2.903167 3.056015 1.073938 13 C 3.550503 4.134294 2.815847 2.117020 2.411794 14 H 4.106269 4.253818 2.903033 3.056084 2.702836 15 H 4.253818 5.083357 3.591640 2.437158 3.378506 16 C 2.903033 3.591640 3.006245 1.075798 1.385075 11 12 13 14 15 11 H 0.000000 12 H 1.804422 0.000000 13 C 3.378544 2.702829 0.000000 14 H 3.755700 2.550785 1.073932 0.000000 15 H 4.253220 3.755633 1.075431 1.804444 0.000000 16 C 2.130589 2.126423 1.385078 2.126471 2.130525 16 16 C 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.871338 0.004600 -1.260730 2 6 0 -1.060646 1.208468 0.280423 3 1 0 -1.375179 2.129993 -0.176082 4 1 0 -0.889982 1.277538 1.338462 5 6 0 -1.066642 -1.203318 0.280429 6 1 0 -0.896030 -1.273240 1.338414 7 1 0 -1.386045 -2.123213 -0.175999 8 6 0 -1.480751 0.003613 -0.258341 9 1 0 1.871338 -0.004600 1.260730 10 6 0 1.060646 -1.208468 -0.280423 11 1 0 1.375179 -2.129993 0.176082 12 1 0 0.889982 -1.277538 -1.338462 13 6 0 1.066642 1.203318 -0.280429 14 1 0 0.896030 1.273240 -1.338414 15 1 0 1.386045 2.123213 0.175999 16 6 0 1.480751 -0.003613 0.258341 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5796362 3.5890272 2.3009594 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8430186282 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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=4687432. SCF Done: E(RHF) = -231.613869785 A.U. after 9 cycles Convg = 0.4721D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 -0.000356844 -0.000004175 0.000043632 2 6 0.005177019 0.001232272 -0.001704699 3 1 0.001530775 -0.000080604 -0.000563489 4 1 0.003445238 -0.000406602 -0.000745247 5 6 0.005164770 -0.001236715 -0.001723768 6 1 0.003429007 0.000393629 -0.000740463 7 1 0.001557019 0.000068273 -0.000562748 8 6 0.012065534 -0.000019019 -0.001650136 9 1 0.000356844 0.000004175 -0.000043632 10 6 -0.005177019 -0.001232272 0.001704699 11 1 -0.001530775 0.000080604 0.000563489 12 1 -0.003445238 0.000406602 0.000745247 13 6 -0.005164770 0.001236715 0.001723768 14 1 -0.003429007 -0.000393629 0.000740463 15 1 -0.001557019 -0.000068273 0.000562748 16 6 -0.012065534 0.000019019 0.001650136 ------------------------------------------------------------------- Cartesian Forces: Max 0.012065534 RMS 0.003170804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002788496 RMS 0.000711436 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.74D-03 DEPred=-1.11D-03 R= 1.57D+00 SS= 1.41D+00 RLast= 1.94D-01 DXNew= 5.0454D-01 5.8206D-01 Trust test= 1.57D+00 RLast= 1.94D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.01431 0.01729 0.02416 0.02486 0.03162 Eigenvalues --- 0.03436 0.03525 0.03803 0.04144 0.04630 Eigenvalues --- 0.04730 0.04884 0.05871 0.05979 0.06016 Eigenvalues --- 0.06317 0.06376 0.06577 0.06844 0.07184 Eigenvalues --- 0.07701 0.07732 0.07992 0.08622 0.08786 Eigenvalues --- 0.11669 0.26776 0.26865 0.27538 0.27567 Eigenvalues --- 0.28391 0.28417 0.28541 0.29550 0.33197 Eigenvalues --- 0.34245 0.34247 0.35117 0.36503 0.36509 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.74856019D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.81029 -1.81029 Iteration 1 RMS(Cart)= 0.01256073 RMS(Int)= 0.00047587 Iteration 2 RMS(Cart)= 0.00021130 RMS(Int)= 0.00041942 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00041942 Iteration 1 RMS(Cart)= 0.00000731 RMS(Int)= 0.00002693 Iteration 2 RMS(Cart)= 0.00000570 RMS(Int)= 0.00002915 Iteration 3 RMS(Cart)= 0.00000445 RMS(Int)= 0.00003347 Iteration 4 RMS(Cart)= 0.00000347 RMS(Int)= 0.00003789 Iteration 5 RMS(Cart)= 0.00000270 RMS(Int)= 0.00004178 Iteration 6 RMS(Cart)= 0.00000211 RMS(Int)= 0.00004501 Iteration 7 RMS(Cart)= 0.00000164 RMS(Int)= 0.00004763 Iteration 8 RMS(Cart)= 0.00000128 RMS(Int)= 0.00004972 Iteration 9 RMS(Cart)= 0.00000100 RMS(Int)= 0.00005137 ClnCor: largest displacement from symmetrization is 1.15D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03296 0.00009 -0.00010 0.00078 0.00068 2.03365 R2 2.03226 0.00052 -0.00180 -0.00059 -0.00245 2.02980 R3 2.02945 0.00050 -0.00119 -0.00086 -0.00193 2.02751 R4 2.61741 0.00037 -0.01459 0.00695 -0.00758 2.60983 R5 4.15737 -0.00246 -0.00005 0.00000 -0.00001 4.15736 R6 4.80058 -0.00228 -0.04719 -0.00217 -0.04936 4.75122 R7 4.94009 -0.00191 -0.02191 -0.00384 -0.02569 4.91440 R8 5.32096 -0.00278 -0.05787 0.00107 -0.05639 5.26456 R9 4.93942 -0.00190 -0.02129 -0.00397 -0.02522 4.91420 R10 4.80106 -0.00229 -0.04751 -0.00214 -0.04964 4.75141 R11 2.02944 0.00050 -0.00104 -0.00097 -0.00189 2.02754 R12 2.03227 0.00052 -0.00207 -0.00035 -0.00248 2.02979 R13 2.61742 0.00037 -0.01391 0.00627 -0.00759 2.60983 R14 4.15737 -0.00246 -0.00005 0.00000 -0.00001 4.15736 R15 4.93942 -0.00190 -0.02129 -0.00397 -0.02522 4.91420 R16 4.80106 -0.00229 -0.04751 -0.00214 -0.04964 4.75141 R17 5.32118 -0.00279 -0.05843 0.00141 -0.05661 5.26457 R18 4.80058 -0.00228 -0.04719 -0.00217 -0.04936 4.75122 R19 4.94009 -0.00191 -0.02191 -0.00384 -0.02569 4.91440 R20 5.32096 -0.00278 -0.05787 0.00107 -0.05639 5.26456 R21 5.32118 -0.00279 -0.05843 0.00141 -0.05661 5.26457 R22 2.03296 0.00009 -0.00010 0.00078 0.00068 2.03365 R23 2.03226 0.00052 -0.00180 -0.00059 -0.00245 2.02980 R24 2.02945 0.00050 -0.00119 -0.00086 -0.00193 2.02751 R25 2.61741 0.00037 -0.01459 0.00695 -0.00758 2.60983 R26 2.02944 0.00050 -0.00104 -0.00097 -0.00189 2.02754 R27 2.03227 0.00052 -0.00207 -0.00035 -0.00248 2.02979 R28 2.61742 0.00037 -0.01391 0.00627 -0.00759 2.60983 A1 1.99278 0.00012 0.01164 0.00211 0.01270 2.00548 A2 2.08469 0.00045 0.01335 -0.00121 0.01134 2.09604 A3 1.50367 -0.00013 -0.01251 -0.00259 -0.01489 1.48878 A4 1.52772 -0.00012 -0.01377 -0.00108 -0.01476 1.51296 A5 2.25173 0.00044 -0.00626 -0.00080 -0.00721 2.24451 A6 2.07987 -0.00027 0.00939 0.00162 0.00899 2.08886 A7 2.09876 0.00017 -0.02076 -0.00095 -0.02171 2.07705 A8 1.43853 -0.00029 -0.02457 -0.00181 -0.02612 1.41241 A9 1.46256 -0.00021 -0.02818 -0.00188 -0.02958 1.43298 A10 1.57872 -0.00046 -0.02661 -0.00179 -0.02786 1.55086 A11 2.18062 -0.00016 -0.02193 -0.00109 -0.02275 2.15787 A12 1.46686 -0.00091 -0.02598 -0.00139 -0.02697 1.43989 A13 0.71474 0.00053 0.00722 0.00082 0.00784 0.72258 A14 0.81039 0.00054 0.00855 0.00148 0.00966 0.82005 A15 0.80317 0.00068 0.00762 0.00090 0.00832 0.81149 A16 1.99282 0.00012 0.01119 0.00242 0.01255 2.00537 A17 2.07995 -0.00027 0.00922 0.00164 0.00886 2.08881 A18 1.43824 -0.00029 -0.02460 -0.00166 -0.02600 1.41224 A19 2.09843 0.00018 -0.02062 -0.00090 -0.02153 2.07690 A20 1.46233 -0.00021 -0.02807 -0.00189 -0.02949 1.43284 A21 2.08457 0.00045 0.01398 -0.00157 0.01162 2.09619 A22 1.52804 -0.00012 -0.01402 -0.00106 -0.01498 1.51306 A23 1.50405 -0.00013 -0.01260 -0.00272 -0.01510 1.48895 A24 2.25208 0.00043 -0.00660 -0.00070 -0.00745 2.24463 A25 2.18060 -0.00016 -0.02190 -0.00108 -0.02271 2.15789 A26 1.57865 -0.00045 -0.02651 -0.00177 -0.02775 1.55090 A27 1.46678 -0.00091 -0.02588 -0.00141 -0.02689 1.43989 A28 0.71475 0.00053 0.00732 0.00073 0.00785 0.72260 A29 0.80322 0.00067 0.00741 0.00105 0.00825 0.81147 A30 0.81032 0.00054 0.00851 0.00158 0.00972 0.82004 A31 2.06208 -0.00037 -0.00110 0.00090 -0.00049 2.06159 A32 2.06211 -0.00037 -0.00116 0.00081 -0.00064 2.06147 A33 1.89735 -0.00011 -0.00021 0.00022 0.00000 1.89735 A34 1.89732 -0.00011 -0.00021 0.00030 0.00009 1.89741 A35 2.11299 0.00093 0.01768 -0.00088 0.01536 2.12835 A36 1.67473 0.00091 0.02598 0.00139 0.02697 1.70170 A37 1.67482 0.00091 0.02588 0.00141 0.02689 1.70171 A38 0.88514 0.00088 0.00990 0.00194 0.01153 0.89667 A39 0.71474 0.00053 0.00722 0.00082 0.00784 0.72258 A40 0.81039 0.00054 0.00855 0.00148 0.00966 0.82005 A41 1.50367 -0.00013 -0.01251 -0.00259 -0.01489 1.48878 A42 2.09876 0.00017 -0.02076 -0.00095 -0.02171 2.07705 A43 1.57872 -0.00046 -0.02661 -0.00179 -0.02786 1.55086 A44 0.80317 0.00068 0.00762 0.00090 0.00832 0.81149 A45 1.52772 -0.00012 -0.01377 -0.00108 -0.01476 1.51296 A46 1.43853 -0.00029 -0.02457 -0.00181 -0.02612 1.41241 A47 2.18062 -0.00016 -0.02193 -0.00109 -0.02275 2.15787 A48 2.25173 0.00044 -0.00626 -0.00080 -0.00721 2.24451 A49 1.46256 -0.00021 -0.02818 -0.00188 -0.02958 1.43298 A50 1.46686 -0.00091 -0.02598 -0.00139 -0.02697 1.43989 A51 1.99278 0.00012 0.01164 0.00211 0.01270 2.00548 A52 2.08469 0.00045 0.01335 -0.00121 0.01134 2.09604 A53 2.07987 -0.00027 0.00939 0.00162 0.00899 2.08886 A54 0.71475 0.00053 0.00732 0.00073 0.00785 0.72260 A55 0.80322 0.00067 0.00741 0.00105 0.00825 0.81147 A56 1.43824 -0.00029 -0.02460 -0.00166 -0.02600 1.41224 A57 1.52804 -0.00012 -0.01402 -0.00106 -0.01498 1.51306 A58 2.18060 -0.00016 -0.02190 -0.00108 -0.02271 2.15789 A59 0.81032 0.00054 0.00851 0.00158 0.00972 0.82004 A60 2.09843 0.00018 -0.02062 -0.00090 -0.02153 2.07690 A61 1.50405 -0.00013 -0.01260 -0.00272 -0.01510 1.48895 A62 1.57865 -0.00045 -0.02651 -0.00177 -0.02775 1.55090 A63 1.46233 -0.00021 -0.02807 -0.00189 -0.02949 1.43284 A64 2.25208 0.00043 -0.00660 -0.00070 -0.00745 2.24463 A65 1.46678 -0.00091 -0.02588 -0.00141 -0.02689 1.43989 A66 1.99282 0.00012 0.01119 0.00242 0.01255 2.00537 A67 2.07995 -0.00027 0.00922 0.00164 0.00886 2.08881 A68 2.08457 0.00045 0.01398 -0.00157 0.01162 2.09619 A69 0.88514 0.00088 0.00990 0.00194 0.01153 0.89667 A70 1.89735 -0.00011 -0.00021 0.00022 0.00000 1.89735 A71 1.67473 0.00091 0.02598 0.00139 0.02697 1.70170 A72 1.89732 -0.00011 -0.00021 0.00030 0.00009 1.89741 A73 1.67482 0.00091 0.02588 0.00141 0.02689 1.70171 A74 2.06208 -0.00037 -0.00110 0.00090 -0.00049 2.06159 A75 2.06211 -0.00037 -0.00116 0.00081 -0.00064 2.06147 A76 2.11299 0.00093 0.01768 -0.00088 0.01536 2.12835 D1 0.29621 -0.00023 -0.03569 -0.00381 -0.03979 0.25642 D2 3.11069 0.00038 0.01466 -0.00080 0.01397 3.12466 D3 2.30221 0.00009 -0.01986 -0.00233 -0.02250 2.27972 D4 2.89002 0.00041 0.03373 0.00186 0.03582 2.92584 D5 -0.57869 0.00102 0.08409 0.00487 0.08958 -0.48911 D6 -1.38717 0.00073 0.04956 0.00334 0.05311 -1.33405 D7 -1.20196 0.00019 -0.00619 0.00013 -0.00595 -1.20791 D8 1.61251 0.00080 0.04417 0.00314 0.04781 1.66033 D9 0.80404 0.00051 0.00964 0.00161 0.01135 0.81539 D10 -1.61519 -0.00034 -0.00922 -0.00014 -0.00949 -1.62468 D11 1.19929 0.00027 0.04114 0.00287 0.04428 1.24356 D12 0.39081 -0.00002 0.00661 0.00134 0.00781 0.39862 D13 -2.00600 -0.00032 -0.01583 -0.00148 -0.01730 -2.02330 D14 0.80847 0.00029 0.03452 0.00153 0.03646 0.84494 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.55972 0.00018 -0.00052 0.00214 0.00158 -2.55814 D17 1.99151 0.00005 -0.00249 0.00150 -0.00096 1.99055 D18 -2.15506 0.00004 0.00823 0.00322 0.01140 -2.14365 D19 1.69463 0.00008 0.01010 0.00117 0.01148 1.70611 D20 -0.03734 -0.00005 0.00813 0.00054 0.00894 -0.02839 D21 2.09928 -0.00006 0.01885 0.00226 0.02131 2.12059 D22 -0.40466 0.00015 -0.00875 -0.00109 -0.00983 -0.41448 D23 -2.13662 0.00002 -0.01072 -0.00172 -0.01237 -2.14899 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -2.08590 0.00001 0.00496 0.00038 0.00514 -2.08076 D26 2.46532 -0.00012 0.00299 -0.00026 0.00260 2.46792 D27 -1.68124 -0.00013 0.01371 0.00146 0.01496 -1.66628 D28 -3.09735 -0.00014 0.00285 0.00043 0.00305 -3.09429 D29 1.45388 -0.00027 0.00088 -0.00020 0.00051 1.45439 D30 -2.69269 -0.00028 0.01159 0.00152 0.01288 -2.67981 D31 -2.89033 -0.00040 -0.03361 -0.00181 -0.03564 -2.92597 D32 0.57839 -0.00102 -0.08397 -0.00484 -0.08943 0.48896 D33 1.38683 -0.00072 -0.04935 -0.00337 -0.05293 1.33390 D34 -0.29651 0.00024 0.03571 0.00392 0.03992 -0.25660 D35 -3.11098 -0.00038 -0.01466 0.00089 -0.01387 -3.12485 D36 -2.30254 -0.00008 0.01996 0.00236 0.02263 -2.27991 D37 1.61523 0.00034 0.00949 -0.00005 0.00956 1.62479 D38 -1.19924 -0.00027 -0.04088 -0.00308 -0.04422 -1.24346 D39 -0.39080 0.00002 -0.00626 -0.00161 -0.00773 -0.39852 D40 1.20206 -0.00019 0.00614 -0.00016 0.00588 1.20794 D41 -1.61241 -0.00080 -0.04423 -0.00318 -0.04791 -1.66031 D42 -0.80397 -0.00051 -0.00961 -0.00172 -0.01141 -0.81537 D43 2.00603 0.00032 0.01575 0.00156 0.01729 2.02332 D44 -0.80844 -0.00029 -0.03462 -0.00146 -0.03650 -0.84494 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -1.69477 -0.00008 -0.01002 -0.00109 -0.01132 -1.70609 D47 0.03726 0.00005 -0.00806 -0.00063 -0.00896 0.02830 D48 -2.09943 0.00007 -0.01866 -0.00229 -0.02115 -2.12057 D49 2.55963 -0.00018 0.00120 -0.00248 -0.00124 2.55839 D50 -1.99153 -0.00005 0.00317 -0.00202 0.00112 -1.99041 D51 2.15497 -0.00003 -0.00744 -0.00368 -0.01107 2.14390 D52 0.40466 -0.00014 0.00864 0.00120 0.00982 0.41448 D53 2.13669 -0.00002 0.01060 0.00166 0.01219 2.14888 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 3.09738 0.00014 -0.00263 -0.00057 -0.00297 3.09441 D56 -1.45378 0.00026 -0.00067 -0.00010 -0.00060 -1.45438 D57 2.69272 0.00028 -0.01127 -0.00176 -0.01279 2.67992 D58 2.08589 -0.00001 -0.00503 -0.00024 -0.00507 2.08082 D59 -2.46527 0.00011 -0.00307 0.00022 -0.00271 -2.46797 D60 1.68123 0.00013 -0.01367 -0.00144 -0.01490 1.66634 D61 -2.46532 0.00012 -0.00299 0.00026 -0.00260 -2.46792 D62 -1.45388 0.00027 -0.00088 0.00020 -0.00051 -1.45439 D63 -1.99151 -0.00005 0.00249 -0.00150 0.00096 -1.99055 D64 0.03734 0.00005 -0.00813 -0.00054 -0.00894 0.02839 D65 2.13662 -0.00002 0.01072 0.00172 0.01237 2.14899 D66 1.68124 0.00013 -0.01371 -0.00146 -0.01496 1.66628 D67 2.69269 0.00028 -0.01159 -0.00152 -0.01288 2.67981 D68 2.15506 -0.00004 -0.00823 -0.00322 -0.01140 2.14365 D69 -2.09928 0.00006 -0.01885 -0.00226 -0.02131 -2.12059 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 2.08590 -0.00001 -0.00496 -0.00038 -0.00514 2.08076 D72 3.09735 0.00014 -0.00285 -0.00043 -0.00305 3.09429 D73 2.55972 -0.00018 0.00052 -0.00214 -0.00158 2.55814 D74 -1.69463 -0.00008 -0.01010 -0.00117 -0.01148 -1.70611 D75 0.40466 -0.00015 0.00875 0.00109 0.00983 0.41448 D76 1.45378 -0.00026 0.00067 0.00010 0.00060 1.45438 D77 2.46527 -0.00011 0.00307 -0.00022 0.00271 2.46797 D78 -0.03726 -0.00005 0.00806 0.00063 0.00896 -0.02830 D79 1.99153 0.00005 -0.00317 0.00202 -0.00112 1.99041 D80 -2.13669 0.00002 -0.01060 -0.00166 -0.01219 -2.14888 D81 -2.69272 -0.00028 0.01127 0.00176 0.01279 -2.67992 D82 -1.68123 -0.00013 0.01367 0.00144 0.01490 -1.66634 D83 2.09943 -0.00007 0.01866 0.00229 0.02115 2.12057 D84 -2.15497 0.00003 0.00744 0.00368 0.01107 -2.14390 D85 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D86 -3.09738 -0.00014 0.00263 0.00057 0.00297 -3.09441 D87 -2.08589 0.00001 0.00503 0.00024 0.00507 -2.08082 D88 1.69477 0.00008 0.01002 0.00109 0.01132 1.70609 D89 -2.55963 0.00018 -0.00120 0.00248 0.00124 -2.55839 D90 -0.40466 0.00014 -0.00864 -0.00120 -0.00982 -0.41448 D91 -0.80404 -0.00051 -0.00964 -0.00161 -0.01135 -0.81539 D92 1.20196 -0.00019 0.00619 -0.00013 0.00595 1.20791 D93 -1.61251 -0.00080 -0.04417 -0.00314 -0.04781 -1.66033 D94 -0.39081 0.00002 -0.00661 -0.00134 -0.00781 -0.39862 D95 1.61519 0.00034 0.00922 0.00014 0.00949 1.62468 D96 -1.19929 -0.00027 -0.04114 -0.00287 -0.04428 -1.24356 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 2.00600 0.00032 0.01583 0.00148 0.01730 2.02330 D99 -0.80847 -0.00029 -0.03452 -0.00153 -0.03646 -0.84494 D100 -2.30221 -0.00009 0.01986 0.00233 0.02250 -2.27972 D101 -0.29621 0.00023 0.03569 0.00381 0.03979 -0.25642 D102 -3.11069 -0.00038 -0.01466 0.00080 -0.01397 -3.12466 D103 1.38717 -0.00073 -0.04956 -0.00334 -0.05311 1.33405 D104 -2.89002 -0.00041 -0.03373 -0.00186 -0.03582 -2.92584 D105 0.57869 -0.00102 -0.08409 -0.00487 -0.08958 0.48911 D106 0.39080 -0.00002 0.00626 0.00161 0.00773 0.39852 D107 -1.61523 -0.00034 -0.00949 0.00005 -0.00956 -1.62479 D108 1.19924 0.00027 0.04088 0.00308 0.04422 1.24346 D109 0.80397 0.00051 0.00961 0.00172 0.01141 0.81537 D110 -1.20206 0.00019 -0.00614 0.00016 -0.00588 -1.20794 D111 1.61241 0.00080 0.04423 0.00318 0.04791 1.66031 D112 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D113 -2.00603 -0.00032 -0.01575 -0.00156 -0.01729 -2.02332 D114 0.80844 0.00029 0.03462 0.00146 0.03650 0.84494 D115 -1.38683 0.00072 0.04935 0.00337 0.05293 -1.33390 D116 2.89033 0.00040 0.03361 0.00181 0.03564 2.92597 D117 -0.57839 0.00102 0.08397 0.00484 0.08943 -0.48896 D118 2.30254 0.00008 -0.01996 -0.00236 -0.02263 2.27991 D119 0.29651 -0.00024 -0.03571 -0.00392 -0.03992 0.25660 D120 3.11098 0.00038 0.01466 -0.00089 0.01387 3.12485 Item Value Threshold Converged? Maximum Force 0.001715 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.063882 0.001800 NO RMS Displacement 0.012548 0.001200 NO Predicted change in Energy=-1.287903D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.611734 -0.955908 0.011147 2 6 0 0.165838 0.249765 1.562985 3 1 0 -0.135281 1.172342 1.102630 4 1 0 0.368195 0.314532 2.614651 5 6 0 0.159846 -2.165399 1.562905 6 1 0 0.362007 -2.231156 2.614564 7 1 0 -0.145914 -3.086520 1.102713 8 6 0 -0.221737 -0.956845 1.014153 9 1 0 3.063332 -0.964978 2.548717 10 6 0 2.285760 -2.170652 0.996880 11 1 0 2.586879 -3.093228 1.457234 12 1 0 2.083403 -2.235418 -0.054786 13 6 0 2.291752 0.244513 0.996959 14 1 0 2.089591 0.310270 -0.054699 15 1 0 2.597512 1.165634 1.457152 16 6 0 2.673335 -0.964041 1.545712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.113401 0.000000 3 H 2.438809 1.074126 0.000000 4 H 3.058187 1.072915 1.809843 0.000000 5 C 2.113329 2.415172 3.382228 2.701784 0.000000 6 H 3.058138 2.701717 3.757264 2.545695 1.072930 7 H 2.438855 3.382284 4.258875 3.757316 1.074119 8 C 1.076159 1.381065 2.132777 2.127443 1.381064 9 H 4.466033 3.292831 4.109797 2.984167 3.292880 10 C 3.292831 3.266950 4.128950 3.531342 2.199982 11 H 4.109797 4.128950 5.072572 4.227883 2.600485 12 H 2.984167 3.531342 4.227883 4.070636 2.514339 13 C 3.292880 2.199982 2.600485 2.514339 3.266954 14 H 2.984074 2.514237 2.651912 3.176264 3.531217 15 H 4.109882 2.600587 2.755702 2.652176 4.129065 16 C 3.625828 2.785886 3.556512 2.844477 2.785889 6 7 8 9 10 6 H 0.000000 7 H 1.809786 0.000000 8 C 2.127426 2.132864 0.000000 9 H 2.984074 4.109882 3.625828 0.000000 10 C 2.514237 2.600587 2.785886 2.113401 0.000000 11 H 2.651912 2.755702 3.556512 2.438809 1.074126 12 H 3.176264 2.652176 2.844477 3.058187 1.072915 13 C 3.531217 4.129065 2.785889 2.113329 2.415172 14 H 4.070425 4.227916 2.844338 3.058138 2.701717 15 H 4.227916 5.072754 3.556590 2.438855 3.382284 16 C 2.844338 3.556590 2.943475 1.076159 1.381065 11 12 13 14 15 11 H 0.000000 12 H 1.809843 0.000000 13 C 3.382228 2.701784 0.000000 14 H 3.757264 2.545695 1.072930 0.000000 15 H 4.258875 3.757316 1.074119 1.809786 0.000000 16 C 2.132777 2.127443 1.381064 2.127426 2.132864 16 16 C 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.837533 0.004535 -1.268785 2 6 0 -1.059961 1.210209 0.283052 3 1 0 -1.361080 2.132785 -0.177302 4 1 0 -0.857604 1.274975 1.334719 5 6 0 -1.065953 -1.204956 0.282973 6 1 0 -0.863792 -1.270713 1.334632 7 1 0 -1.371713 -2.126077 -0.177219 8 6 0 -1.447536 0.003598 -0.265780 9 1 0 1.837533 -0.004535 1.268785 10 6 0 1.059961 -1.210209 -0.283052 11 1 0 1.361080 -2.132785 0.177302 12 1 0 0.857604 -1.274975 -1.334719 13 6 0 1.065953 1.204956 -0.282973 14 1 0 0.863792 1.270713 -1.334632 15 1 0 1.371713 2.126077 0.177219 16 6 0 1.447536 -0.003598 0.265780 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5637779 3.6638930 2.3309361 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7450285497 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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=4687432. SCF Done: E(RHF) = -231.615178684 A.U. after 9 cycles Convg = 0.8888D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 -0.000016841 0.000009155 0.000129817 2 6 0.010782290 0.000141778 -0.002529131 3 1 0.000168009 0.000032330 -0.000297474 4 1 0.000186718 0.000008390 0.000023604 5 6 0.010792806 -0.000190848 -0.002485627 6 1 0.000181027 -0.000006782 0.000017008 7 1 0.000168045 -0.000028492 -0.000316501 8 6 -0.000261690 -0.000015165 -0.000505887 9 1 0.000016841 -0.000009155 -0.000129817 10 6 -0.010782290 -0.000141778 0.002529131 11 1 -0.000168009 -0.000032330 0.000297474 12 1 -0.000186718 -0.000008390 -0.000023604 13 6 -0.010792806 0.000190848 0.002485627 14 1 -0.000181027 0.000006782 -0.000017008 15 1 -0.000168045 0.000028492 0.000316501 16 6 0.000261690 0.000015165 0.000505887 ------------------------------------------------------------------- Cartesian Forces: Max 0.010792806 RMS 0.003201765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002506254 RMS 0.000506992 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.31D-03 DEPred=-1.29D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 3.71D-01 DXNew= 8.4853D-01 1.1136D+00 Trust test= 1.02D+00 RLast= 3.71D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.01449 0.01706 0.02439 0.02531 0.03152 Eigenvalues --- 0.03389 0.03568 0.03831 0.04157 0.04694 Eigenvalues --- 0.04831 0.04946 0.05748 0.05869 0.05902 Eigenvalues --- 0.06202 0.06316 0.06482 0.06785 0.07216 Eigenvalues --- 0.07797 0.07829 0.08131 0.08536 0.08896 Eigenvalues --- 0.11628 0.26865 0.26975 0.27633 0.27662 Eigenvalues --- 0.28410 0.28423 0.28605 0.29676 0.33000 Eigenvalues --- 0.34271 0.34272 0.35305 0.36503 0.36510 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.39607019D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12498 -0.32108 0.19610 Iteration 1 RMS(Cart)= 0.00048618 RMS(Int)= 0.00003829 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00003828 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 3.69D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03365 -0.00011 0.00010 -0.00044 -0.00035 2.03330 R2 2.02980 0.00071 -0.00011 0.00033 0.00022 2.03002 R3 2.02751 0.00037 -0.00011 0.00019 0.00006 2.02758 R4 2.60983 0.00074 0.00063 -0.00008 0.00054 2.61037 R5 4.15736 -0.00251 0.00000 0.00000 0.00003 4.15740 R6 4.75122 -0.00142 -0.00106 -0.00039 -0.00142 4.74980 R7 4.91440 -0.00145 -0.00084 -0.00105 -0.00188 4.91252 R8 5.26456 -0.00145 -0.00078 0.00045 -0.00035 5.26421 R9 4.91420 -0.00145 -0.00085 -0.00101 -0.00185 4.91236 R10 4.75141 -0.00142 -0.00106 -0.00039 -0.00143 4.74998 R11 2.02754 0.00037 -0.00012 0.00018 0.00004 2.02759 R12 2.02979 0.00072 -0.00009 0.00032 0.00023 2.03002 R13 2.60983 0.00074 0.00056 0.00000 0.00054 2.61038 R14 4.15736 -0.00251 0.00000 0.00000 0.00003 4.15740 R15 4.91420 -0.00145 -0.00085 -0.00101 -0.00185 4.91236 R16 4.75141 -0.00142 -0.00106 -0.00039 -0.00143 4.74998 R17 5.26457 -0.00146 -0.00075 0.00040 -0.00037 5.26419 R18 4.75122 -0.00142 -0.00106 -0.00039 -0.00142 4.74980 R19 4.91440 -0.00145 -0.00084 -0.00105 -0.00188 4.91252 R20 5.26456 -0.00145 -0.00078 0.00045 -0.00035 5.26421 R21 5.26457 -0.00146 -0.00075 0.00040 -0.00037 5.26419 R22 2.03365 -0.00011 0.00010 -0.00044 -0.00035 2.03330 R23 2.02980 0.00071 -0.00011 0.00033 0.00022 2.03002 R24 2.02751 0.00037 -0.00011 0.00019 0.00006 2.02758 R25 2.60983 0.00074 0.00063 -0.00008 0.00054 2.61037 R26 2.02754 0.00037 -0.00012 0.00018 0.00004 2.02759 R27 2.02979 0.00072 -0.00009 0.00032 0.00023 2.03002 R28 2.60983 0.00074 0.00056 0.00000 0.00054 2.61038 A1 2.00548 -0.00003 0.00033 0.00075 0.00117 2.00664 A2 2.09604 -0.00026 -0.00003 -0.00061 -0.00057 2.09546 A3 1.48878 0.00009 -0.00051 -0.00109 -0.00162 1.48716 A4 1.51296 0.00017 -0.00035 -0.00019 -0.00055 1.51241 A5 2.24451 0.00057 -0.00022 -0.00079 -0.00101 2.24350 A6 2.08886 -0.00005 0.00011 0.00022 0.00051 2.08936 A7 2.07705 0.00059 -0.00046 -0.00021 -0.00068 2.07637 A8 1.41241 0.00017 -0.00060 -0.00076 -0.00138 1.41103 A9 1.43298 0.00019 -0.00064 -0.00012 -0.00081 1.43217 A10 1.55086 0.00001 -0.00060 0.00027 -0.00038 1.55048 A11 2.15787 0.00040 -0.00047 0.00043 -0.00007 2.15780 A12 1.43989 -0.00001 -0.00056 0.00024 -0.00036 1.43953 A13 0.72258 0.00042 0.00020 0.00040 0.00061 0.72319 A14 0.82005 0.00045 0.00028 0.00008 0.00039 0.82043 A15 0.81149 0.00045 0.00021 -0.00009 0.00014 0.81163 A16 2.00537 -0.00003 0.00036 0.00079 0.00124 2.00660 A17 2.08881 -0.00005 0.00011 0.00027 0.00056 2.08937 A18 1.41224 0.00018 -0.00058 -0.00074 -0.00135 1.41090 A19 2.07690 0.00059 -0.00046 -0.00021 -0.00067 2.07624 A20 1.43284 0.00019 -0.00064 -0.00008 -0.00077 1.43207 A21 2.09619 -0.00026 -0.00006 -0.00069 -0.00069 2.09550 A22 1.51306 0.00017 -0.00035 -0.00020 -0.00057 1.51249 A23 1.48895 0.00009 -0.00052 -0.00112 -0.00167 1.48728 A24 2.24463 0.00056 -0.00022 -0.00082 -0.00103 2.24360 A25 2.15789 0.00040 -0.00047 0.00043 -0.00007 2.15782 A26 1.55090 0.00001 -0.00060 0.00025 -0.00039 1.55050 A27 1.43989 -0.00001 -0.00056 0.00025 -0.00035 1.43954 A28 0.72260 0.00042 0.00019 0.00039 0.00059 0.72320 A29 0.81147 0.00045 0.00023 -0.00008 0.00017 0.81163 A30 0.82004 0.00045 0.00029 0.00005 0.00038 0.82042 A31 2.06159 0.00005 0.00006 -0.00004 0.00005 2.06163 A32 2.06147 0.00006 0.00005 0.00008 0.00015 2.06162 A33 1.89735 0.00011 0.00002 0.00015 0.00017 1.89753 A34 1.89741 0.00011 0.00003 0.00009 0.00013 1.89753 A35 2.12835 -0.00019 0.00000 -0.00012 0.00002 2.12836 A36 1.70170 0.00001 0.00056 -0.00024 0.00036 1.70206 A37 1.70171 0.00001 0.00056 -0.00025 0.00035 1.70206 A38 0.89667 0.00049 0.00037 -0.00013 0.00027 0.89694 A39 0.72258 0.00042 0.00020 0.00040 0.00061 0.72319 A40 0.82005 0.00045 0.00028 0.00008 0.00039 0.82043 A41 1.48878 0.00009 -0.00051 -0.00109 -0.00162 1.48716 A42 2.07705 0.00059 -0.00046 -0.00021 -0.00068 2.07637 A43 1.55086 0.00001 -0.00060 0.00027 -0.00038 1.55048 A44 0.81149 0.00045 0.00021 -0.00009 0.00014 0.81163 A45 1.51296 0.00017 -0.00035 -0.00019 -0.00055 1.51241 A46 1.41241 0.00017 -0.00060 -0.00076 -0.00138 1.41103 A47 2.15787 0.00040 -0.00047 0.00043 -0.00007 2.15780 A48 2.24451 0.00057 -0.00022 -0.00079 -0.00101 2.24350 A49 1.43298 0.00019 -0.00064 -0.00012 -0.00081 1.43217 A50 1.43989 -0.00001 -0.00056 0.00024 -0.00036 1.43953 A51 2.00548 -0.00003 0.00033 0.00075 0.00117 2.00664 A52 2.09604 -0.00026 -0.00003 -0.00061 -0.00057 2.09546 A53 2.08886 -0.00005 0.00011 0.00022 0.00051 2.08936 A54 0.72260 0.00042 0.00019 0.00039 0.00059 0.72320 A55 0.81147 0.00045 0.00023 -0.00008 0.00017 0.81163 A56 1.41224 0.00018 -0.00058 -0.00074 -0.00135 1.41090 A57 1.51306 0.00017 -0.00035 -0.00020 -0.00057 1.51249 A58 2.15789 0.00040 -0.00047 0.00043 -0.00007 2.15782 A59 0.82004 0.00045 0.00029 0.00005 0.00038 0.82042 A60 2.07690 0.00059 -0.00046 -0.00021 -0.00067 2.07624 A61 1.48895 0.00009 -0.00052 -0.00112 -0.00167 1.48728 A62 1.55090 0.00001 -0.00060 0.00025 -0.00039 1.55050 A63 1.43284 0.00019 -0.00064 -0.00008 -0.00077 1.43207 A64 2.24463 0.00056 -0.00022 -0.00082 -0.00103 2.24360 A65 1.43989 -0.00001 -0.00056 0.00025 -0.00035 1.43954 A66 2.00537 -0.00003 0.00036 0.00079 0.00124 2.00660 A67 2.08881 -0.00005 0.00011 0.00027 0.00056 2.08937 A68 2.09619 -0.00026 -0.00006 -0.00069 -0.00069 2.09550 A69 0.89667 0.00049 0.00037 -0.00013 0.00027 0.89694 A70 1.89735 0.00011 0.00002 0.00015 0.00017 1.89753 A71 1.70170 0.00001 0.00056 -0.00024 0.00036 1.70206 A72 1.89741 0.00011 0.00003 0.00009 0.00013 1.89753 A73 1.70171 0.00001 0.00056 -0.00025 0.00035 1.70206 A74 2.06159 0.00005 0.00006 -0.00004 0.00005 2.06163 A75 2.06147 0.00006 0.00005 0.00008 0.00015 2.06162 A76 2.12835 -0.00019 0.00000 -0.00012 0.00002 2.12836 D1 0.25642 0.00043 -0.00111 -0.00101 -0.00209 0.25433 D2 3.12466 0.00013 0.00016 -0.00131 -0.00117 3.12349 D3 2.27972 0.00059 -0.00066 -0.00099 -0.00163 2.27809 D4 2.92584 -0.00040 0.00082 0.00004 0.00085 2.92669 D5 -0.48911 -0.00069 0.00209 -0.00027 0.00177 -0.48734 D6 -1.33405 -0.00024 0.00127 0.00005 0.00132 -1.33274 D7 -1.20791 0.00029 -0.00007 0.00004 -0.00004 -1.20796 D8 1.66033 0.00000 0.00119 -0.00026 0.00087 1.66120 D9 0.81539 0.00046 0.00037 0.00005 0.00042 0.81580 D10 -1.62468 0.00008 -0.00019 -0.00054 -0.00072 -1.62540 D11 1.24356 -0.00022 0.00108 -0.00085 0.00020 1.24376 D12 0.39862 0.00024 0.00026 -0.00053 -0.00026 0.39836 D13 -2.02330 -0.00016 -0.00045 -0.00001 -0.00046 -2.02376 D14 0.84494 -0.00046 0.00082 -0.00032 0.00046 0.84540 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.55814 0.00020 0.00025 0.00097 0.00123 -2.55691 D17 1.99055 0.00004 0.00015 0.00099 0.00114 1.99168 D18 -2.14365 0.00015 0.00053 0.00089 0.00143 -2.14223 D19 1.70611 -0.00005 0.00034 0.00028 0.00061 1.70671 D20 -0.02839 -0.00021 0.00024 0.00030 0.00052 -0.02788 D21 2.12059 -0.00010 0.00062 0.00020 0.00081 2.12140 D22 -0.41448 0.00005 -0.00028 0.00008 -0.00020 -0.41468 D23 -2.14899 -0.00011 -0.00038 0.00010 -0.00029 -2.14928 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -2.08076 0.00013 0.00011 -0.00005 0.00007 -2.08069 D26 2.46792 -0.00003 0.00000 -0.00004 -0.00002 2.46790 D27 -1.66628 0.00008 0.00039 -0.00014 0.00027 -1.66601 D28 -3.09429 -0.00001 0.00007 -0.00065 -0.00055 -3.09485 D29 1.45439 -0.00017 -0.00003 -0.00063 -0.00064 1.45375 D30 -2.67981 -0.00007 0.00035 -0.00073 -0.00035 -2.68016 D31 -2.92597 0.00040 -0.00081 -0.00004 -0.00084 -2.92681 D32 0.48896 0.00070 -0.00208 0.00029 -0.00175 0.48721 D33 1.33390 0.00024 -0.00127 -0.00002 -0.00129 1.33261 D34 -0.25660 -0.00043 0.00112 0.00104 0.00213 -0.25446 D35 -3.12485 -0.00013 -0.00014 0.00136 0.00123 -3.12362 D36 -2.27991 -0.00059 0.00067 0.00105 0.00169 -2.27822 D37 1.62479 -0.00008 0.00017 0.00048 0.00064 1.62543 D38 -1.24346 0.00022 -0.00110 0.00081 -0.00026 -1.24372 D39 -0.39852 -0.00024 -0.00029 0.00050 0.00020 -0.39833 D40 1.20794 -0.00030 0.00007 -0.00005 0.00003 1.20797 D41 -1.66031 0.00000 -0.00120 0.00027 -0.00087 -1.66119 D42 -0.81537 -0.00046 -0.00039 -0.00004 -0.00041 -0.81579 D43 2.02332 0.00016 0.00045 -0.00002 0.00044 2.02376 D44 -0.84494 0.00046 -0.00081 0.00031 -0.00046 -0.84540 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -1.70609 0.00004 -0.00033 -0.00034 -0.00065 -1.70674 D47 0.02830 0.00021 -0.00025 -0.00024 -0.00046 0.02784 D48 -2.12057 0.00010 -0.00062 -0.00024 -0.00085 -2.12142 D49 2.55839 -0.00021 -0.00029 -0.00110 -0.00139 2.55700 D50 -1.99041 -0.00004 -0.00020 -0.00100 -0.00120 -1.99161 D51 2.14390 -0.00016 -0.00058 -0.00100 -0.00159 2.14231 D52 0.41448 -0.00005 0.00029 -0.00010 0.00020 0.41468 D53 2.14888 0.00011 0.00038 0.00000 0.00039 2.14926 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 3.09441 0.00001 -0.00009 0.00060 0.00049 3.09490 D56 -1.45438 0.00017 0.00000 0.00070 0.00068 -1.45371 D57 2.67992 0.00006 -0.00038 0.00069 0.00029 2.68021 D58 2.08082 -0.00013 -0.00009 0.00001 -0.00010 2.08072 D59 -2.46797 0.00003 -0.00001 0.00011 0.00009 -2.46788 D60 1.66634 -0.00008 -0.00038 0.00010 -0.00030 1.66604 D61 -2.46792 0.00003 0.00000 0.00004 0.00002 -2.46790 D62 -1.45439 0.00017 0.00003 0.00063 0.00064 -1.45375 D63 -1.99055 -0.00004 -0.00015 -0.00099 -0.00114 -1.99168 D64 0.02839 0.00021 -0.00024 -0.00030 -0.00052 0.02788 D65 2.14899 0.00011 0.00038 -0.00010 0.00029 2.14928 D66 1.66628 -0.00008 -0.00039 0.00014 -0.00027 1.66601 D67 2.67981 0.00007 -0.00035 0.00073 0.00035 2.68016 D68 2.14365 -0.00015 -0.00053 -0.00089 -0.00143 2.14223 D69 -2.12059 0.00010 -0.00062 -0.00020 -0.00081 -2.12140 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 2.08076 -0.00013 -0.00011 0.00005 -0.00007 2.08069 D72 3.09429 0.00001 -0.00007 0.00065 0.00055 3.09485 D73 2.55814 -0.00020 -0.00025 -0.00097 -0.00123 2.55691 D74 -1.70611 0.00005 -0.00034 -0.00028 -0.00061 -1.70671 D75 0.41448 -0.00005 0.00028 -0.00008 0.00020 0.41468 D76 1.45438 -0.00017 0.00000 -0.00070 -0.00068 1.45371 D77 2.46797 -0.00003 0.00001 -0.00011 -0.00009 2.46788 D78 -0.02830 -0.00021 0.00025 0.00024 0.00046 -0.02784 D79 1.99041 0.00004 0.00020 0.00100 0.00120 1.99161 D80 -2.14888 -0.00011 -0.00038 0.00000 -0.00039 -2.14926 D81 -2.67992 -0.00006 0.00038 -0.00069 -0.00029 -2.68021 D82 -1.66634 0.00008 0.00038 -0.00010 0.00030 -1.66604 D83 2.12057 -0.00010 0.00062 0.00024 0.00085 2.12142 D84 -2.14390 0.00016 0.00058 0.00100 0.00159 -2.14231 D85 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D86 -3.09441 -0.00001 0.00009 -0.00060 -0.00049 -3.09490 D87 -2.08082 0.00013 0.00009 -0.00001 0.00010 -2.08072 D88 1.70609 -0.00004 0.00033 0.00034 0.00065 1.70674 D89 -2.55839 0.00021 0.00029 0.00110 0.00139 -2.55700 D90 -0.41448 0.00005 -0.00029 0.00010 -0.00020 -0.41468 D91 -0.81539 -0.00046 -0.00037 -0.00005 -0.00042 -0.81580 D92 1.20791 -0.00029 0.00007 -0.00004 0.00004 1.20796 D93 -1.66033 0.00000 -0.00119 0.00026 -0.00087 -1.66120 D94 -0.39862 -0.00024 -0.00026 0.00053 0.00026 -0.39836 D95 1.62468 -0.00008 0.00019 0.00054 0.00072 1.62540 D96 -1.24356 0.00022 -0.00108 0.00085 -0.00020 -1.24376 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 2.02330 0.00016 0.00045 0.00001 0.00046 2.02376 D99 -0.84494 0.00046 -0.00082 0.00032 -0.00046 -0.84540 D100 -2.27972 -0.00059 0.00066 0.00099 0.00163 -2.27809 D101 -0.25642 -0.00043 0.00111 0.00101 0.00209 -0.25433 D102 -3.12466 -0.00013 -0.00016 0.00131 0.00117 -3.12349 D103 1.33405 0.00024 -0.00127 -0.00005 -0.00132 1.33274 D104 -2.92584 0.00040 -0.00082 -0.00004 -0.00085 -2.92669 D105 0.48911 0.00069 -0.00209 0.00027 -0.00177 0.48734 D106 0.39852 0.00024 0.00029 -0.00050 -0.00020 0.39833 D107 -1.62479 0.00008 -0.00017 -0.00048 -0.00064 -1.62543 D108 1.24346 -0.00022 0.00110 -0.00081 0.00026 1.24372 D109 0.81537 0.00046 0.00039 0.00004 0.00041 0.81579 D110 -1.20794 0.00030 -0.00007 0.00005 -0.00003 -1.20797 D111 1.66031 0.00000 0.00120 -0.00027 0.00087 1.66119 D112 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D113 -2.02332 -0.00016 -0.00045 0.00002 -0.00044 -2.02376 D114 0.84494 -0.00046 0.00081 -0.00031 0.00046 0.84540 D115 -1.33390 -0.00024 0.00127 0.00002 0.00129 -1.33261 D116 2.92597 -0.00040 0.00081 0.00004 0.00084 2.92681 D117 -0.48896 -0.00070 0.00208 -0.00029 0.00175 -0.48721 D118 2.27991 0.00059 -0.00067 -0.00105 -0.00169 2.27822 D119 0.25660 0.00043 -0.00112 -0.00104 -0.00213 0.25446 D120 3.12485 0.00013 0.00014 -0.00136 -0.00123 3.12362 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.002164 0.001800 NO RMS Displacement 0.000486 0.001200 YES Predicted change in Energy=-2.096709D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.611607 -0.955886 0.011291 2 6 0 0.165875 0.250024 1.563170 3 1 0 -0.134420 1.172356 1.101519 4 1 0 0.369329 0.314973 2.614648 5 6 0 0.159903 -2.165654 1.563141 6 1 0 0.363146 -2.231611 2.614602 7 1 0 -0.145034 -3.086499 1.101568 8 6 0 -0.221446 -0.956857 1.014035 9 1 0 3.063205 -0.965000 2.548574 10 6 0 2.285722 -2.170910 0.996695 11 1 0 2.586018 -3.093242 1.458346 12 1 0 2.082269 -2.235860 -0.054783 13 6 0 2.291695 0.244767 0.996724 14 1 0 2.088451 0.310725 -0.054737 15 1 0 2.596632 1.165613 1.458297 16 6 0 2.673043 -0.964030 1.545829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.113534 0.000000 3 H 2.438385 1.074242 0.000000 4 H 3.058559 1.072948 1.810642 0.000000 5 C 2.113529 2.415684 3.382606 2.702413 0.000000 6 H 3.058569 2.702394 3.758189 2.546592 1.072953 7 H 2.438422 3.382621 4.258868 3.758190 1.074241 8 C 1.075975 1.381349 2.132785 2.128033 1.381352 9 H 4.465661 3.292692 4.109387 2.983231 3.292690 10 C 3.292692 3.267348 4.128620 3.531282 2.199999 11 H 4.109387 4.128620 5.071827 4.226899 2.599507 12 H 2.983231 3.531282 4.226899 4.070230 2.513583 13 C 3.292690 2.199999 2.599507 2.513583 3.267337 14 H 2.983116 2.513485 2.649621 3.175061 3.531186 15 H 4.109426 2.599592 2.754266 2.649833 4.128677 16 C 3.625438 2.785699 3.555756 2.843470 2.785691 6 7 8 9 10 6 H 0.000000 7 H 1.810622 0.000000 8 C 2.128041 2.132810 0.000000 9 H 2.983116 4.109426 3.625438 0.000000 10 C 2.513485 2.599592 2.785699 2.113534 0.000000 11 H 2.649621 2.754266 3.555756 2.438385 1.074242 12 H 3.175061 2.649833 2.843470 3.058559 1.072948 13 C 3.531186 4.128677 2.785691 2.113529 2.415684 14 H 4.070076 4.226894 2.843354 3.058569 2.702394 15 H 4.226894 5.071927 3.555813 2.438422 3.382621 16 C 2.843354 3.555813 2.942945 1.075975 1.381349 11 12 13 14 15 11 H 0.000000 12 H 1.810642 0.000000 13 C 3.382606 2.702413 0.000000 14 H 3.758189 2.546592 1.072953 0.000000 15 H 4.258868 3.758190 1.074241 1.810622 0.000000 16 C 2.132785 2.128033 1.381352 2.128041 2.132810 16 16 C 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.837406 0.004557 -1.268641 2 6 0 -1.059923 1.210467 0.283237 3 1 0 -1.360219 2.132799 -0.178413 4 1 0 -0.856470 1.275416 1.334715 5 6 0 -1.065896 -1.205210 0.283209 6 1 0 -0.862652 -1.271168 1.334669 7 1 0 -1.370833 -2.126056 -0.178365 8 6 0 -1.447245 0.003586 -0.265897 9 1 0 1.837406 -0.004557 1.268641 10 6 0 1.059923 -1.210467 -0.283237 11 1 0 1.360219 -2.132799 0.178413 12 1 0 0.856470 -1.275416 -1.334715 13 6 0 1.065896 1.205210 -0.283209 14 1 0 0.862652 1.271168 -1.334669 15 1 0 1.370833 2.126056 0.178365 16 6 0 1.447245 -0.003586 0.265897 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5620190 3.6648269 2.3310363 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7346539362 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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=4687432. SCF Done: E(RHF) = -231.615182199 A.U. after 8 cycles Convg = 0.1657D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 -0.000038674 0.000000541 0.000014749 2 6 0.010816736 -0.000108716 -0.002851557 3 1 0.000136315 -0.000008944 -0.000127955 4 1 0.000059410 0.000035329 -0.000023319 5 6 0.010818264 0.000058153 -0.002842262 6 1 0.000052639 -0.000032851 -0.000024559 7 1 0.000140341 0.000009744 -0.000134808 8 6 -0.000198544 -0.000004288 0.000065852 9 1 0.000038674 -0.000000541 -0.000014749 10 6 -0.010816736 0.000108716 0.002851557 11 1 -0.000136315 0.000008944 0.000127955 12 1 -0.000059410 -0.000035329 0.000023319 13 6 -0.010818264 -0.000058153 0.002842262 14 1 -0.000052639 0.000032851 0.000024559 15 1 -0.000140341 -0.000009744 0.000134808 16 6 0.000198544 0.000004288 -0.000065852 ------------------------------------------------------------------- Cartesian Forces: Max 0.010818264 RMS 0.003230002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002465232 RMS 0.000496707 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.52D-06 DEPred=-2.10D-06 R= 1.68D+00 SS= 1.41D+00 RLast= 1.27D-02 DXNew= 1.4270D+00 3.7956D-02 Trust test= 1.68D+00 RLast= 1.27D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01449 0.01713 0.02293 0.02440 0.02534 Eigenvalues --- 0.03293 0.03388 0.03569 0.04159 0.04697 Eigenvalues --- 0.04837 0.04941 0.05747 0.05864 0.05899 Eigenvalues --- 0.06005 0.06199 0.06316 0.06781 0.07215 Eigenvalues --- 0.07791 0.07831 0.08134 0.08533 0.08900 Eigenvalues --- 0.10693 0.26869 0.26979 0.27637 0.27640 Eigenvalues --- 0.28414 0.28430 0.28611 0.29955 0.32992 Eigenvalues --- 0.34268 0.34275 0.36414 0.36503 0.39109 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.26255049D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04210 -1.14708 0.26773 -0.16275 Iteration 1 RMS(Cart)= 0.00055539 RMS(Int)= 0.00003161 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00003160 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000027 ClnCor: largest displacement from symmetrization is 3.04D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03330 0.00000 -0.00044 0.00036 -0.00008 2.03322 R2 2.03002 0.00062 0.00032 -0.00031 0.00002 2.03004 R3 2.02758 0.00034 0.00016 -0.00022 -0.00005 2.02753 R4 2.61037 0.00052 0.00005 0.00000 0.00006 2.61043 R5 4.15740 -0.00247 0.00003 0.00000 0.00000 4.15740 R6 4.74980 -0.00140 -0.00054 -0.00054 -0.00110 4.74870 R7 4.91252 -0.00142 -0.00123 -0.00099 -0.00223 4.91029 R8 5.26421 -0.00154 0.00035 0.00043 0.00080 5.26501 R9 4.91236 -0.00141 -0.00119 -0.00096 -0.00216 4.91019 R10 4.74998 -0.00140 -0.00055 -0.00059 -0.00116 4.74883 R11 2.02759 0.00033 0.00015 -0.00023 -0.00006 2.02752 R12 2.03002 0.00062 0.00031 -0.00029 0.00002 2.03005 R13 2.61038 0.00051 0.00011 -0.00008 0.00004 2.61042 R14 4.15740 -0.00247 0.00003 0.00000 0.00000 4.15740 R15 4.91236 -0.00141 -0.00119 -0.00096 -0.00216 4.91019 R16 4.74998 -0.00140 -0.00055 -0.00059 -0.00116 4.74883 R17 5.26419 -0.00153 0.00030 0.00048 0.00081 5.26500 R18 4.74980 -0.00140 -0.00054 -0.00054 -0.00110 4.74870 R19 4.91252 -0.00142 -0.00123 -0.00099 -0.00223 4.91029 R20 5.26421 -0.00154 0.00035 0.00043 0.00080 5.26501 R21 5.26419 -0.00153 0.00030 0.00048 0.00081 5.26500 R22 2.03330 0.00000 -0.00044 0.00036 -0.00008 2.03322 R23 2.03002 0.00062 0.00032 -0.00031 0.00002 2.03004 R24 2.02758 0.00034 0.00016 -0.00022 -0.00005 2.02753 R25 2.61037 0.00052 0.00005 0.00000 0.00006 2.61043 R26 2.02759 0.00033 0.00015 -0.00023 -0.00006 2.02752 R27 2.03002 0.00062 0.00031 -0.00029 0.00002 2.03005 R28 2.61038 0.00051 0.00011 -0.00008 0.00004 2.61042 A1 2.00664 -0.00008 0.00093 -0.00003 0.00082 2.00747 A2 2.09546 -0.00023 -0.00059 0.00007 -0.00057 2.09489 A3 1.48716 0.00013 -0.00125 -0.00061 -0.00184 1.48533 A4 1.51241 0.00019 -0.00026 -0.00035 -0.00060 1.51181 A5 2.24350 0.00055 -0.00086 -0.00056 -0.00142 2.24208 A6 2.08936 -0.00005 0.00043 0.00017 0.00045 2.08981 A7 2.07637 0.00057 -0.00030 -0.00030 -0.00060 2.07577 A8 1.41103 0.00019 -0.00091 -0.00046 -0.00135 1.40968 A9 1.43217 0.00022 -0.00027 0.00003 -0.00021 1.43197 A10 1.55048 0.00003 0.00014 0.00040 0.00058 1.55106 A11 2.15780 0.00039 0.00034 0.00029 0.00066 2.15845 A12 1.43953 0.00002 0.00012 0.00012 0.00027 1.43981 A13 0.72319 0.00038 0.00047 0.00002 0.00048 0.72367 A14 0.82043 0.00041 0.00016 -0.00004 0.00009 0.82052 A15 0.81163 0.00040 -0.00004 -0.00002 -0.00007 0.81156 A16 2.00660 -0.00007 0.00098 -0.00001 0.00089 2.00749 A17 2.08937 -0.00005 0.00048 0.00012 0.00046 2.08982 A18 1.41090 0.00019 -0.00089 -0.00042 -0.00128 1.40961 A19 2.07624 0.00058 -0.00029 -0.00026 -0.00055 2.07569 A20 1.43207 0.00022 -0.00023 0.00003 -0.00016 1.43190 A21 2.09550 -0.00023 -0.00068 0.00010 -0.00064 2.09486 A22 1.51249 0.00019 -0.00028 -0.00037 -0.00063 1.51186 A23 1.48728 0.00013 -0.00128 -0.00064 -0.00190 1.48538 A24 2.24360 0.00055 -0.00089 -0.00057 -0.00146 2.24214 A25 2.15782 0.00039 0.00034 0.00028 0.00065 2.15847 A26 1.55050 0.00003 0.00012 0.00041 0.00057 1.55107 A27 1.43954 0.00002 0.00013 0.00011 0.00027 1.43981 A28 0.72320 0.00038 0.00045 0.00002 0.00046 0.72366 A29 0.81163 0.00040 -0.00003 -0.00002 -0.00006 0.81158 A30 0.82042 0.00041 0.00014 -0.00001 0.00010 0.82052 A31 2.06163 0.00005 0.00000 -0.00010 -0.00012 2.06152 A32 2.06162 0.00005 0.00012 -0.00018 -0.00008 2.06154 A33 1.89753 0.00011 0.00016 0.00011 0.00027 1.89779 A34 1.89753 0.00011 0.00010 0.00015 0.00025 1.89778 A35 2.12836 -0.00018 0.00000 0.00021 0.00009 2.12846 A36 1.70206 -0.00002 -0.00012 -0.00012 -0.00027 1.70179 A37 1.70206 -0.00002 -0.00013 -0.00011 -0.00027 1.70178 A38 0.89694 0.00042 -0.00004 -0.00004 -0.00010 0.89684 A39 0.72319 0.00038 0.00047 0.00002 0.00048 0.72367 A40 0.82043 0.00041 0.00016 -0.00004 0.00009 0.82052 A41 1.48716 0.00013 -0.00125 -0.00061 -0.00184 1.48533 A42 2.07637 0.00057 -0.00030 -0.00030 -0.00060 2.07577 A43 1.55048 0.00003 0.00014 0.00040 0.00058 1.55106 A44 0.81163 0.00040 -0.00004 -0.00002 -0.00007 0.81156 A45 1.51241 0.00019 -0.00026 -0.00035 -0.00060 1.51181 A46 1.41103 0.00019 -0.00091 -0.00046 -0.00135 1.40968 A47 2.15780 0.00039 0.00034 0.00029 0.00066 2.15845 A48 2.24350 0.00055 -0.00086 -0.00056 -0.00142 2.24208 A49 1.43217 0.00022 -0.00027 0.00003 -0.00021 1.43197 A50 1.43953 0.00002 0.00012 0.00012 0.00027 1.43981 A51 2.00664 -0.00008 0.00093 -0.00003 0.00082 2.00747 A52 2.09546 -0.00023 -0.00059 0.00007 -0.00057 2.09489 A53 2.08936 -0.00005 0.00043 0.00017 0.00045 2.08981 A54 0.72320 0.00038 0.00045 0.00002 0.00046 0.72366 A55 0.81163 0.00040 -0.00003 -0.00002 -0.00006 0.81158 A56 1.41090 0.00019 -0.00089 -0.00042 -0.00128 1.40961 A57 1.51249 0.00019 -0.00028 -0.00037 -0.00063 1.51186 A58 2.15782 0.00039 0.00034 0.00028 0.00065 2.15847 A59 0.82042 0.00041 0.00014 -0.00001 0.00010 0.82052 A60 2.07624 0.00058 -0.00029 -0.00026 -0.00055 2.07569 A61 1.48728 0.00013 -0.00128 -0.00064 -0.00190 1.48538 A62 1.55050 0.00003 0.00012 0.00041 0.00057 1.55107 A63 1.43207 0.00022 -0.00023 0.00003 -0.00016 1.43190 A64 2.24360 0.00055 -0.00089 -0.00057 -0.00146 2.24214 A65 1.43954 0.00002 0.00013 0.00011 0.00027 1.43981 A66 2.00660 -0.00007 0.00098 -0.00001 0.00089 2.00749 A67 2.08937 -0.00005 0.00048 0.00012 0.00046 2.08982 A68 2.09550 -0.00023 -0.00068 0.00010 -0.00064 2.09486 A69 0.89694 0.00042 -0.00004 -0.00004 -0.00010 0.89684 A70 1.89753 0.00011 0.00016 0.00011 0.00027 1.89779 A71 1.70206 -0.00002 -0.00012 -0.00012 -0.00027 1.70179 A72 1.89753 0.00011 0.00010 0.00015 0.00025 1.89778 A73 1.70206 -0.00002 -0.00013 -0.00011 -0.00027 1.70178 A74 2.06163 0.00005 0.00000 -0.00010 -0.00012 2.06152 A75 2.06162 0.00005 0.00012 -0.00018 -0.00008 2.06154 A76 2.12836 -0.00018 0.00000 0.00021 0.00009 2.12846 D1 0.25433 0.00046 -0.00121 -0.00058 -0.00180 0.25252 D2 3.12349 0.00015 -0.00137 -0.00092 -0.00227 3.12121 D3 2.27809 0.00060 -0.00112 -0.00057 -0.00171 2.27638 D4 2.92669 -0.00042 0.00016 -0.00007 0.00010 2.92679 D5 -0.48734 -0.00073 0.00000 -0.00041 -0.00036 -0.48770 D6 -1.33274 -0.00028 0.00025 -0.00006 0.00020 -1.33254 D7 -1.20796 0.00027 0.00002 -0.00010 -0.00007 -1.20802 D8 1.66120 -0.00004 -0.00014 -0.00044 -0.00053 1.66067 D9 0.81580 0.00041 0.00011 -0.00009 0.00003 0.81583 D10 -1.62540 0.00007 -0.00059 -0.00037 -0.00097 -1.62636 D11 1.24376 -0.00024 -0.00075 -0.00071 -0.00143 1.24232 D12 0.39836 0.00021 -0.00050 -0.00036 -0.00087 0.39749 D13 -2.02376 -0.00014 -0.00009 -0.00001 -0.00009 -2.02385 D14 0.84540 -0.00045 -0.00025 -0.00035 -0.00056 0.84484 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.55691 0.00016 0.00107 0.00023 0.00129 -2.55562 D17 1.99168 0.00001 0.00106 0.00013 0.00119 1.99287 D18 -2.14223 0.00010 0.00103 0.00000 0.00102 -2.14120 D19 1.70671 -0.00005 0.00033 0.00037 0.00072 1.70743 D20 -0.02788 -0.00020 0.00033 0.00027 0.00061 -0.02727 D21 2.12140 -0.00011 0.00030 0.00014 0.00045 2.12184 D22 -0.41468 0.00006 0.00003 0.00023 0.00027 -0.41442 D23 -2.14928 -0.00009 0.00003 0.00013 0.00017 -2.14911 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -2.08069 0.00012 -0.00002 -0.00022 -0.00026 -2.08095 D26 2.46790 -0.00002 -0.00003 -0.00032 -0.00036 2.46754 D27 -1.66601 0.00006 -0.00006 -0.00045 -0.00053 -1.66653 D28 -3.09485 -0.00001 -0.00064 -0.00029 -0.00095 -3.09579 D29 1.45375 -0.00016 -0.00065 -0.00039 -0.00105 1.45270 D30 -2.68016 -0.00007 -0.00068 -0.00052 -0.00121 -2.68138 D31 -2.92681 0.00042 -0.00016 0.00010 -0.00006 -2.92688 D32 0.48721 0.00073 0.00002 0.00043 0.00041 0.48763 D33 1.33261 0.00028 -0.00022 0.00007 -0.00015 1.33246 D34 -0.25446 -0.00046 0.00124 0.00061 0.00187 -0.25259 D35 -3.12362 -0.00015 0.00142 0.00094 0.00234 -3.12128 D36 -2.27822 -0.00060 0.00118 0.00058 0.00178 -2.27644 D37 1.62543 -0.00007 0.00052 0.00039 0.00092 1.62635 D38 -1.24372 0.00024 0.00069 0.00072 0.00139 -1.24233 D39 -0.39833 -0.00021 0.00045 0.00036 0.00083 -0.39750 D40 1.20797 -0.00027 -0.00003 0.00010 0.00006 1.20803 D41 -1.66119 0.00004 0.00014 0.00043 0.00053 -1.66066 D42 -0.81579 -0.00041 -0.00010 0.00007 -0.00003 -0.81582 D43 2.02376 0.00014 0.00006 0.00003 0.00009 2.02385 D44 -0.84540 0.00045 0.00024 0.00036 0.00056 -0.84484 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -1.70674 0.00005 -0.00039 -0.00031 -0.00071 -1.70745 D47 0.02784 0.00020 -0.00027 -0.00029 -0.00058 0.02726 D48 -2.12142 0.00011 -0.00034 -0.00009 -0.00045 -2.12187 D49 2.55700 -0.00016 -0.00121 -0.00019 -0.00140 2.55560 D50 -1.99161 -0.00001 -0.00108 -0.00017 -0.00126 -1.99287 D51 2.14231 -0.00010 -0.00116 0.00003 -0.00113 2.14119 D52 0.41468 -0.00006 -0.00005 -0.00022 -0.00027 0.41442 D53 2.14926 0.00009 0.00008 -0.00020 -0.00013 2.14913 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 3.09490 0.00001 0.00059 0.00030 0.00090 3.09580 D56 -1.45371 0.00016 0.00071 0.00031 0.00104 -1.45267 D57 2.68021 0.00007 0.00063 0.00051 0.00117 2.68138 D58 2.08072 -0.00012 -0.00002 0.00025 0.00024 2.08097 D59 -2.46788 0.00002 0.00010 0.00027 0.00038 -2.46750 D60 1.66604 -0.00006 0.00003 0.00047 0.00051 1.66655 D61 -2.46790 0.00002 0.00003 0.00032 0.00036 -2.46754 D62 -1.45375 0.00016 0.00065 0.00039 0.00105 -1.45270 D63 -1.99168 -0.00001 -0.00106 -0.00013 -0.00119 -1.99287 D64 0.02788 0.00020 -0.00033 -0.00027 -0.00061 0.02727 D65 2.14928 0.00009 -0.00003 -0.00013 -0.00017 2.14911 D66 1.66601 -0.00006 0.00006 0.00045 0.00053 1.66653 D67 2.68016 0.00007 0.00068 0.00052 0.00121 2.68138 D68 2.14223 -0.00010 -0.00103 0.00000 -0.00102 2.14120 D69 -2.12140 0.00011 -0.00030 -0.00014 -0.00045 -2.12184 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 2.08069 -0.00012 0.00002 0.00022 0.00026 2.08095 D72 3.09485 0.00001 0.00064 0.00029 0.00095 3.09579 D73 2.55691 -0.00016 -0.00107 -0.00023 -0.00129 2.55562 D74 -1.70671 0.00005 -0.00033 -0.00037 -0.00072 -1.70743 D75 0.41468 -0.00006 -0.00003 -0.00023 -0.00027 0.41442 D76 1.45371 -0.00016 -0.00071 -0.00031 -0.00104 1.45267 D77 2.46788 -0.00002 -0.00010 -0.00027 -0.00038 2.46750 D78 -0.02784 -0.00020 0.00027 0.00029 0.00058 -0.02726 D79 1.99161 0.00001 0.00108 0.00017 0.00126 1.99287 D80 -2.14926 -0.00009 -0.00008 0.00020 0.00013 -2.14913 D81 -2.68021 -0.00007 -0.00063 -0.00051 -0.00117 -2.68138 D82 -1.66604 0.00006 -0.00003 -0.00047 -0.00051 -1.66655 D83 2.12142 -0.00011 0.00034 0.00009 0.00045 2.12187 D84 -2.14231 0.00010 0.00116 -0.00003 0.00113 -2.14119 D85 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D86 -3.09490 -0.00001 -0.00059 -0.00030 -0.00090 -3.09580 D87 -2.08072 0.00012 0.00002 -0.00025 -0.00024 -2.08097 D88 1.70674 -0.00005 0.00039 0.00031 0.00071 1.70745 D89 -2.55700 0.00016 0.00121 0.00019 0.00140 -2.55560 D90 -0.41468 0.00006 0.00005 0.00022 0.00027 -0.41442 D91 -0.81580 -0.00041 -0.00011 0.00009 -0.00003 -0.81583 D92 1.20796 -0.00027 -0.00002 0.00010 0.00007 1.20802 D93 -1.66120 0.00004 0.00014 0.00044 0.00053 -1.66067 D94 -0.39836 -0.00021 0.00050 0.00036 0.00087 -0.39749 D95 1.62540 -0.00007 0.00059 0.00037 0.00097 1.62636 D96 -1.24376 0.00024 0.00075 0.00071 0.00143 -1.24232 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 2.02376 0.00014 0.00009 0.00001 0.00009 2.02385 D99 -0.84540 0.00045 0.00025 0.00035 0.00056 -0.84484 D100 -2.27809 -0.00060 0.00112 0.00057 0.00171 -2.27638 D101 -0.25433 -0.00046 0.00121 0.00058 0.00180 -0.25252 D102 -3.12349 -0.00015 0.00137 0.00092 0.00227 -3.12121 D103 1.33274 0.00028 -0.00025 0.00006 -0.00020 1.33254 D104 -2.92669 0.00042 -0.00016 0.00007 -0.00010 -2.92679 D105 0.48734 0.00073 0.00000 0.00041 0.00036 0.48770 D106 0.39833 0.00021 -0.00045 -0.00036 -0.00083 0.39750 D107 -1.62543 0.00007 -0.00052 -0.00039 -0.00092 -1.62635 D108 1.24372 -0.00024 -0.00069 -0.00072 -0.00139 1.24233 D109 0.81579 0.00041 0.00010 -0.00007 0.00003 0.81582 D110 -1.20797 0.00027 0.00003 -0.00010 -0.00006 -1.20803 D111 1.66119 -0.00004 -0.00014 -0.00043 -0.00053 1.66066 D112 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D113 -2.02376 -0.00014 -0.00006 -0.00003 -0.00009 -2.02385 D114 0.84540 -0.00045 -0.00024 -0.00036 -0.00056 0.84484 D115 -1.33261 -0.00028 0.00022 -0.00007 0.00015 -1.33246 D116 2.92681 -0.00042 0.00016 -0.00010 0.00006 2.92688 D117 -0.48721 -0.00073 -0.00002 -0.00043 -0.00041 -0.48763 D118 2.27822 0.00060 -0.00118 -0.00058 -0.00178 2.27644 D119 0.25446 0.00046 -0.00124 -0.00061 -0.00187 0.25259 D120 3.12362 0.00015 -0.00142 -0.00094 -0.00234 3.12128 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002744 0.001800 NO RMS Displacement 0.000555 0.001200 YES Predicted change in Energy=-1.382643D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.612472 -0.955889 0.011875 2 6 0 0.165875 0.250079 1.563166 3 1 0 -0.133394 1.172051 1.100107 4 1 0 0.370002 0.315628 2.614450 5 6 0 0.159907 -2.165707 1.563165 6 1 0 0.363780 -2.232260 2.614432 7 1 0 -0.143978 -3.086175 1.100116 8 6 0 -0.221891 -0.956866 1.014410 9 1 0 3.064069 -0.964998 2.547990 10 6 0 2.285723 -2.170965 0.996699 11 1 0 2.584992 -3.092937 1.459758 12 1 0 2.081596 -2.236515 -0.054585 13 6 0 2.291691 0.244821 0.996700 14 1 0 2.087818 0.311374 -0.054567 15 1 0 2.595576 1.165288 1.459749 16 6 0 2.673489 -0.964020 1.545454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.113453 0.000000 3 H 2.437600 1.074252 0.000000 4 H 3.058661 1.072922 1.811105 0.000000 5 C 2.113463 2.415793 3.382466 2.703029 0.000000 6 H 3.058675 2.703023 3.758949 2.547896 1.072919 7 H 2.437596 3.382457 4.258239 3.758942 1.074254 8 C 1.075933 1.381380 2.132478 2.128310 1.381375 9 H 4.466421 3.293299 4.109393 2.983692 3.293288 10 C 3.293299 3.267430 4.127781 3.531325 2.200001 11 H 4.109393 4.127781 5.070413 4.225851 2.598362 12 H 2.983692 3.531325 4.225851 4.070226 2.512970 13 C 3.293288 2.200001 2.598362 2.512970 3.267419 14 H 2.983610 2.512903 2.647228 3.174045 3.531264 15 H 4.109416 2.598413 2.752574 2.647345 4.127797 16 C 3.626219 2.786122 3.555239 2.843643 2.786119 6 7 8 9 10 6 H 0.000000 7 H 1.811116 0.000000 8 C 2.128311 2.132457 0.000000 9 H 2.983610 4.109416 3.626219 0.000000 10 C 2.512903 2.598413 2.786122 2.113453 0.000000 11 H 2.647228 2.752574 3.555239 2.437600 1.074252 12 H 3.174045 2.647345 2.843643 3.058661 1.072922 13 C 3.531264 4.127797 2.786119 2.113463 2.415793 14 H 4.070127 4.225818 2.843571 3.058675 2.703023 15 H 4.225818 5.070447 3.555275 2.437596 3.382457 16 C 2.843571 3.555275 2.943685 1.075933 1.381380 11 12 13 14 15 11 H 0.000000 12 H 1.811105 0.000000 13 C 3.382466 2.703029 0.000000 14 H 3.758949 2.547896 1.072919 0.000000 15 H 4.258239 3.758942 1.074254 1.811116 0.000000 16 C 2.132478 2.128310 1.381375 2.128311 2.132457 16 16 C 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.838271 0.004554 -1.268057 2 6 0 -1.059924 1.210522 0.283234 3 1 0 -1.359193 2.132494 -0.179825 4 1 0 -0.855797 1.276072 1.334518 5 6 0 -1.065892 -1.205264 0.283232 6 1 0 -0.862019 -1.271817 1.334499 7 1 0 -1.369777 -2.125732 -0.179817 8 6 0 -1.447690 0.003577 -0.265522 9 1 0 1.838271 -0.004554 1.268057 10 6 0 1.059924 -1.210522 -0.283234 11 1 0 1.359193 -2.132494 0.179825 12 1 0 0.855797 -1.276072 -1.334518 13 6 0 1.065892 1.205264 -0.283232 14 1 0 0.862019 1.271817 -1.334499 15 1 0 1.369777 2.125732 0.179817 16 6 0 1.447690 -0.003577 0.265522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5620071 3.6644610 2.3307279 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7305404646 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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=4687432. SCF Done: E(RHF) = -231.615184501 A.U. after 7 cycles Convg = 0.7200D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 -0.000030814 -0.000001975 -0.000020564 2 6 0.010850706 -0.000141798 -0.002984011 3 1 0.000073528 0.000019897 -0.000003685 4 1 0.000003533 0.000054365 -0.000018747 5 6 0.010849997 0.000085612 -0.002989642 6 1 -0.000001381 -0.000054750 -0.000016373 7 1 0.000078140 -0.000021488 -0.000001718 8 6 -0.000055703 0.000007737 0.000171960 9 1 0.000030814 0.000001975 0.000020564 10 6 -0.010850706 0.000141798 0.002984011 11 1 -0.000073528 -0.000019897 0.000003685 12 1 -0.000003533 -0.000054365 0.000018747 13 6 -0.010849997 -0.000085612 0.002989642 14 1 0.000001381 0.000054750 0.000016373 15 1 -0.000078140 0.000021488 0.000001718 16 6 0.000055703 -0.000007737 -0.000171960 ------------------------------------------------------------------- Cartesian Forces: Max 0.010850706 RMS 0.003249250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002471118 RMS 0.000497605 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.30D-06 DEPred=-1.38D-06 R= 1.67D+00 SS= 1.41D+00 RLast= 1.31D-02 DXNew= 1.4270D+00 3.9333D-02 Trust test= 1.67D+00 RLast= 1.31D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01203 0.01449 0.01812 0.02441 0.02535 Eigenvalues --- 0.03296 0.03389 0.03568 0.04162 0.04699 Eigenvalues --- 0.04842 0.04935 0.05748 0.05846 0.05866 Eigenvalues --- 0.05898 0.06198 0.06316 0.06777 0.07216 Eigenvalues --- 0.07717 0.07832 0.08134 0.08534 0.08899 Eigenvalues --- 0.11786 0.26872 0.26983 0.27642 0.27708 Eigenvalues --- 0.28421 0.28441 0.28619 0.29932 0.32989 Eigenvalues --- 0.34265 0.34279 0.36435 0.36503 0.41697 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.91500588D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.88823 -1.35153 0.48983 -0.06809 0.04156 Iteration 1 RMS(Cart)= 0.00041646 RMS(Int)= 0.00000816 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000816 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000033 ClnCor: largest displacement from symmetrization is 2.56D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03322 0.00003 0.00011 -0.00004 0.00007 2.03329 R2 2.03004 0.00060 -0.00011 0.00011 0.00000 2.03005 R3 2.02753 0.00033 -0.00010 0.00007 -0.00003 2.02750 R4 2.61043 0.00050 -0.00006 0.00004 -0.00003 2.61040 R5 4.15740 -0.00247 -0.00001 0.00000 -0.00001 4.15739 R6 4.74870 -0.00139 -0.00054 -0.00015 -0.00069 4.74801 R7 4.91029 -0.00139 -0.00129 -0.00016 -0.00145 4.90884 R8 5.26501 -0.00156 0.00071 0.00020 0.00091 5.26591 R9 4.91019 -0.00139 -0.00124 -0.00014 -0.00138 4.90881 R10 4.74883 -0.00139 -0.00059 -0.00018 -0.00077 4.74806 R11 2.02752 0.00033 -0.00010 0.00008 -0.00003 2.02750 R12 2.03005 0.00060 -0.00010 0.00011 0.00000 2.03005 R13 2.61042 0.00051 -0.00010 0.00008 -0.00002 2.61040 R14 4.15740 -0.00247 -0.00001 0.00000 -0.00001 4.15739 R15 4.91019 -0.00139 -0.00124 -0.00014 -0.00138 4.90881 R16 4.74883 -0.00139 -0.00059 -0.00018 -0.00077 4.74806 R17 5.26500 -0.00156 0.00073 0.00018 0.00091 5.26591 R18 4.74870 -0.00139 -0.00054 -0.00015 -0.00069 4.74801 R19 4.91029 -0.00139 -0.00129 -0.00016 -0.00145 4.90884 R20 5.26501 -0.00156 0.00071 0.00020 0.00091 5.26591 R21 5.26500 -0.00156 0.00073 0.00018 0.00091 5.26591 R22 2.03322 0.00003 0.00011 -0.00004 0.00007 2.03329 R23 2.03004 0.00060 -0.00011 0.00011 0.00000 2.03005 R24 2.02753 0.00033 -0.00010 0.00007 -0.00003 2.02750 R25 2.61043 0.00050 -0.00006 0.00004 -0.00003 2.61040 R26 2.02752 0.00033 -0.00010 0.00008 -0.00003 2.02750 R27 2.03005 0.00060 -0.00010 0.00011 0.00000 2.03005 R28 2.61042 0.00051 -0.00010 0.00008 -0.00002 2.61040 A1 2.00747 -0.00011 0.00026 -0.00033 -0.00005 2.00742 A2 2.09489 -0.00020 -0.00025 0.00023 0.00000 2.09489 A3 1.48533 0.00016 -0.00099 -0.00019 -0.00119 1.48414 A4 1.51181 0.00020 -0.00035 -0.00021 -0.00057 1.51124 A5 2.24208 0.00058 -0.00084 -0.00013 -0.00097 2.24111 A6 2.08981 -0.00006 0.00019 0.00017 0.00039 2.09020 A7 2.07577 0.00058 -0.00031 -0.00012 -0.00043 2.07534 A8 1.40968 0.00021 -0.00068 -0.00019 -0.00088 1.40880 A9 1.43197 0.00024 0.00005 0.00008 0.00012 1.43209 A10 1.55106 0.00003 0.00056 0.00021 0.00077 1.55183 A11 2.15845 0.00037 0.00052 0.00013 0.00064 2.15909 A12 1.43981 0.00000 0.00029 -0.00002 0.00026 1.44007 A13 0.72367 0.00037 0.00018 -0.00003 0.00016 0.72382 A14 0.82052 0.00041 -0.00004 0.00006 0.00003 0.82055 A15 0.81156 0.00041 -0.00008 0.00009 0.00001 0.81157 A16 2.00749 -0.00011 0.00029 -0.00036 -0.00005 2.00744 A17 2.08982 -0.00006 0.00017 0.00017 0.00038 2.09021 A18 1.40961 0.00021 -0.00064 -0.00019 -0.00084 1.40878 A19 2.07569 0.00058 -0.00027 -0.00010 -0.00038 2.07531 A20 1.43190 0.00024 0.00007 0.00009 0.00016 1.43206 A21 2.09486 -0.00020 -0.00026 0.00025 0.00001 2.09487 A22 1.51186 0.00020 -0.00038 -0.00023 -0.00060 1.51125 A23 1.48538 0.00016 -0.00103 -0.00020 -0.00123 1.48415 A24 2.24214 0.00058 -0.00087 -0.00015 -0.00101 2.24112 A25 2.15847 0.00037 0.00051 0.00012 0.00063 2.15910 A26 1.55107 0.00003 0.00056 0.00021 0.00076 1.55184 A27 1.43981 0.00000 0.00029 -0.00002 0.00026 1.44007 A28 0.72366 0.00037 0.00018 -0.00002 0.00016 0.72382 A29 0.81158 0.00041 -0.00008 0.00007 0.00000 0.81158 A30 0.82052 0.00041 -0.00002 0.00005 0.00004 0.82055 A31 2.06152 0.00004 -0.00011 -0.00010 -0.00021 2.06130 A32 2.06154 0.00004 -0.00013 -0.00009 -0.00022 2.06132 A33 1.89779 0.00010 0.00016 0.00007 0.00023 1.89802 A34 1.89778 0.00010 0.00017 0.00006 0.00023 1.89802 A35 2.12846 -0.00015 0.00008 0.00018 0.00029 2.12874 A36 1.70179 0.00000 -0.00029 0.00002 -0.00026 1.70153 A37 1.70178 0.00000 -0.00029 0.00002 -0.00026 1.70152 A38 0.89684 0.00043 -0.00014 0.00004 -0.00010 0.89674 A39 0.72367 0.00037 0.00018 -0.00003 0.00016 0.72382 A40 0.82052 0.00041 -0.00004 0.00006 0.00003 0.82055 A41 1.48533 0.00016 -0.00099 -0.00019 -0.00119 1.48414 A42 2.07577 0.00058 -0.00031 -0.00012 -0.00043 2.07534 A43 1.55106 0.00003 0.00056 0.00021 0.00077 1.55183 A44 0.81156 0.00041 -0.00008 0.00009 0.00001 0.81157 A45 1.51181 0.00020 -0.00035 -0.00021 -0.00057 1.51124 A46 1.40968 0.00021 -0.00068 -0.00019 -0.00088 1.40880 A47 2.15845 0.00037 0.00052 0.00013 0.00064 2.15909 A48 2.24208 0.00058 -0.00084 -0.00013 -0.00097 2.24111 A49 1.43197 0.00024 0.00005 0.00008 0.00012 1.43209 A50 1.43981 0.00000 0.00029 -0.00002 0.00026 1.44007 A51 2.00747 -0.00011 0.00026 -0.00033 -0.00005 2.00742 A52 2.09489 -0.00020 -0.00025 0.00023 0.00000 2.09489 A53 2.08981 -0.00006 0.00019 0.00017 0.00039 2.09020 A54 0.72366 0.00037 0.00018 -0.00002 0.00016 0.72382 A55 0.81158 0.00041 -0.00008 0.00007 0.00000 0.81158 A56 1.40961 0.00021 -0.00064 -0.00019 -0.00084 1.40878 A57 1.51186 0.00020 -0.00038 -0.00023 -0.00060 1.51125 A58 2.15847 0.00037 0.00051 0.00012 0.00063 2.15910 A59 0.82052 0.00041 -0.00002 0.00005 0.00004 0.82055 A60 2.07569 0.00058 -0.00027 -0.00010 -0.00038 2.07531 A61 1.48538 0.00016 -0.00103 -0.00020 -0.00123 1.48415 A62 1.55107 0.00003 0.00056 0.00021 0.00076 1.55184 A63 1.43190 0.00024 0.00007 0.00009 0.00016 1.43206 A64 2.24214 0.00058 -0.00087 -0.00015 -0.00101 2.24112 A65 1.43981 0.00000 0.00029 -0.00002 0.00026 1.44007 A66 2.00749 -0.00011 0.00029 -0.00036 -0.00005 2.00744 A67 2.08982 -0.00006 0.00017 0.00017 0.00038 2.09021 A68 2.09486 -0.00020 -0.00026 0.00025 0.00001 2.09487 A69 0.89684 0.00043 -0.00014 0.00004 -0.00010 0.89674 A70 1.89779 0.00010 0.00016 0.00007 0.00023 1.89802 A71 1.70179 0.00000 -0.00029 0.00002 -0.00026 1.70153 A72 1.89778 0.00010 0.00017 0.00006 0.00023 1.89802 A73 1.70178 0.00000 -0.00029 0.00002 -0.00026 1.70152 A74 2.06152 0.00004 -0.00011 -0.00010 -0.00021 2.06130 A75 2.06154 0.00004 -0.00013 -0.00009 -0.00022 2.06132 A76 2.12846 -0.00015 0.00008 0.00018 0.00029 2.12874 D1 0.25252 0.00049 -0.00087 -0.00015 -0.00102 0.25151 D2 3.12121 0.00019 -0.00144 -0.00023 -0.00168 3.11954 D3 2.27638 0.00062 -0.00091 -0.00009 -0.00100 2.27538 D4 2.92679 -0.00043 -0.00013 -0.00009 -0.00022 2.92657 D5 -0.48770 -0.00073 -0.00070 -0.00017 -0.00088 -0.48859 D6 -1.33254 -0.00030 -0.00016 -0.00004 -0.00020 -1.33274 D7 -1.20802 0.00027 -0.00005 -0.00003 -0.00009 -1.20811 D8 1.66067 -0.00003 -0.00063 -0.00011 -0.00075 1.65992 D9 0.81583 0.00041 -0.00009 0.00002 -0.00007 0.81576 D10 -1.62636 0.00007 -0.00056 -0.00014 -0.00070 -1.62707 D11 1.24232 -0.00023 -0.00113 -0.00022 -0.00136 1.24096 D12 0.39749 0.00021 -0.00060 -0.00009 -0.00068 0.39681 D13 -2.02385 -0.00014 0.00004 -0.00005 -0.00002 -2.02387 D14 0.84484 -0.00044 -0.00054 -0.00014 -0.00068 0.84416 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.55562 0.00013 0.00063 -0.00012 0.00051 -2.55511 D17 1.99287 -0.00001 0.00056 -0.00016 0.00040 1.99328 D18 -2.14120 0.00007 0.00036 -0.00024 0.00012 -2.14108 D19 1.70743 -0.00005 0.00043 0.00028 0.00070 1.70813 D20 -0.02727 -0.00020 0.00036 0.00024 0.00059 -0.02668 D21 2.12184 -0.00012 0.00016 0.00016 0.00031 2.12216 D22 -0.41442 0.00007 0.00027 0.00012 0.00039 -0.41403 D23 -2.14911 -0.00008 0.00020 0.00008 0.00028 -2.14883 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -2.08095 0.00011 -0.00024 -0.00018 -0.00042 -2.08137 D26 2.46754 -0.00004 -0.00031 -0.00022 -0.00053 2.46701 D27 -1.66653 0.00004 -0.00051 -0.00030 -0.00081 -1.66734 D28 -3.09579 0.00000 -0.00057 -0.00007 -0.00063 -3.09642 D29 1.45270 -0.00015 -0.00064 -0.00010 -0.00074 1.45196 D30 -2.68138 -0.00007 -0.00084 -0.00018 -0.00102 -2.68239 D31 -2.92688 0.00043 0.00016 0.00010 0.00027 -2.92661 D32 0.48763 0.00073 0.00073 0.00019 0.00093 0.48855 D33 1.33246 0.00030 0.00019 0.00006 0.00025 1.33271 D34 -0.25259 -0.00049 0.00091 0.00015 0.00106 -0.25153 D35 -3.12128 -0.00019 0.00148 0.00024 0.00172 -3.11955 D36 -2.27644 -0.00062 0.00094 0.00011 0.00104 -2.27540 D37 1.62635 -0.00007 0.00056 0.00015 0.00070 1.62705 D38 -1.24233 0.00023 0.00112 0.00023 0.00136 -1.24097 D39 -0.39750 -0.00021 0.00058 0.00010 0.00068 -0.39681 D40 1.20803 -0.00027 0.00005 0.00003 0.00008 1.20811 D41 -1.66066 0.00003 0.00062 0.00011 0.00074 -1.65992 D42 -0.81582 -0.00041 0.00008 -0.00002 0.00006 -0.81576 D43 2.02385 0.00014 -0.00003 0.00005 0.00002 2.02387 D44 -0.84484 0.00044 0.00054 0.00013 0.00068 -0.84416 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -1.70745 0.00005 -0.00040 -0.00028 -0.00068 -1.70814 D47 0.02726 0.00020 -0.00035 -0.00023 -0.00058 0.02668 D48 -2.12187 0.00012 -0.00014 -0.00016 -0.00029 -2.12217 D49 2.55560 -0.00013 -0.00066 0.00014 -0.00052 2.55509 D50 -1.99287 0.00001 -0.00061 0.00019 -0.00041 -1.99328 D51 2.14119 -0.00007 -0.00039 0.00027 -0.00013 2.14106 D52 0.41442 -0.00007 -0.00027 -0.00012 -0.00039 0.41403 D53 2.14913 0.00008 -0.00022 -0.00007 -0.00029 2.14884 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 3.09580 0.00000 0.00056 0.00007 0.00062 3.09642 D56 -1.45267 0.00015 0.00061 0.00012 0.00072 -1.45195 D57 2.68138 0.00007 0.00082 0.00019 0.00101 2.68239 D58 2.08097 -0.00011 0.00024 0.00017 0.00041 2.08138 D59 -2.46750 0.00003 0.00029 0.00022 0.00051 -2.46699 D60 1.66655 -0.00004 0.00051 0.00029 0.00080 1.66735 D61 -2.46754 0.00004 0.00031 0.00022 0.00053 -2.46701 D62 -1.45270 0.00015 0.00064 0.00010 0.00074 -1.45196 D63 -1.99287 0.00001 -0.00056 0.00016 -0.00040 -1.99328 D64 0.02727 0.00020 -0.00036 -0.00024 -0.00059 0.02668 D65 2.14911 0.00008 -0.00020 -0.00008 -0.00028 2.14883 D66 1.66653 -0.00004 0.00051 0.00030 0.00081 1.66734 D67 2.68138 0.00007 0.00084 0.00018 0.00102 2.68239 D68 2.14120 -0.00007 -0.00036 0.00024 -0.00012 2.14108 D69 -2.12184 0.00012 -0.00016 -0.00016 -0.00031 -2.12216 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 2.08095 -0.00011 0.00024 0.00018 0.00042 2.08137 D72 3.09579 0.00000 0.00057 0.00007 0.00063 3.09642 D73 2.55562 -0.00013 -0.00063 0.00012 -0.00051 2.55511 D74 -1.70743 0.00005 -0.00043 -0.00028 -0.00070 -1.70813 D75 0.41442 -0.00007 -0.00027 -0.00012 -0.00039 0.41403 D76 1.45267 -0.00015 -0.00061 -0.00012 -0.00072 1.45195 D77 2.46750 -0.00003 -0.00029 -0.00022 -0.00051 2.46699 D78 -0.02726 -0.00020 0.00035 0.00023 0.00058 -0.02668 D79 1.99287 -0.00001 0.00061 -0.00019 0.00041 1.99328 D80 -2.14913 -0.00008 0.00022 0.00007 0.00029 -2.14884 D81 -2.68138 -0.00007 -0.00082 -0.00019 -0.00101 -2.68239 D82 -1.66655 0.00004 -0.00051 -0.00029 -0.00080 -1.66735 D83 2.12187 -0.00012 0.00014 0.00016 0.00029 2.12217 D84 -2.14119 0.00007 0.00039 -0.00027 0.00013 -2.14106 D85 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D86 -3.09580 0.00000 -0.00056 -0.00007 -0.00062 -3.09642 D87 -2.08097 0.00011 -0.00024 -0.00017 -0.00041 -2.08138 D88 1.70745 -0.00005 0.00040 0.00028 0.00068 1.70814 D89 -2.55560 0.00013 0.00066 -0.00014 0.00052 -2.55509 D90 -0.41442 0.00007 0.00027 0.00012 0.00039 -0.41403 D91 -0.81583 -0.00041 0.00009 -0.00002 0.00007 -0.81576 D92 1.20802 -0.00027 0.00005 0.00003 0.00009 1.20811 D93 -1.66067 0.00003 0.00063 0.00011 0.00075 -1.65992 D94 -0.39749 -0.00021 0.00060 0.00009 0.00068 -0.39681 D95 1.62636 -0.00007 0.00056 0.00014 0.00070 1.62707 D96 -1.24232 0.00023 0.00113 0.00022 0.00136 -1.24096 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 2.02385 0.00014 -0.00004 0.00005 0.00002 2.02387 D99 -0.84484 0.00044 0.00054 0.00014 0.00068 -0.84416 D100 -2.27638 -0.00062 0.00091 0.00009 0.00100 -2.27538 D101 -0.25252 -0.00049 0.00087 0.00015 0.00102 -0.25151 D102 -3.12121 -0.00019 0.00144 0.00023 0.00168 -3.11954 D103 1.33254 0.00030 0.00016 0.00004 0.00020 1.33274 D104 -2.92679 0.00043 0.00013 0.00009 0.00022 -2.92657 D105 0.48770 0.00073 0.00070 0.00017 0.00088 0.48859 D106 0.39750 0.00021 -0.00058 -0.00010 -0.00068 0.39681 D107 -1.62635 0.00007 -0.00056 -0.00015 -0.00070 -1.62705 D108 1.24233 -0.00023 -0.00112 -0.00023 -0.00136 1.24097 D109 0.81582 0.00041 -0.00008 0.00002 -0.00006 0.81576 D110 -1.20803 0.00027 -0.00005 -0.00003 -0.00008 -1.20811 D111 1.66066 -0.00003 -0.00062 -0.00011 -0.00074 1.65992 D112 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D113 -2.02385 -0.00014 0.00003 -0.00005 -0.00002 -2.02387 D114 0.84484 -0.00044 -0.00054 -0.00013 -0.00068 0.84416 D115 -1.33246 -0.00030 -0.00019 -0.00006 -0.00025 -1.33271 D116 2.92688 -0.00043 -0.00016 -0.00010 -0.00027 2.92661 D117 -0.48763 -0.00073 -0.00073 -0.00019 -0.00093 -0.48855 D118 2.27644 0.00062 -0.00094 -0.00011 -0.00104 2.27540 D119 0.25259 0.00049 -0.00091 -0.00015 -0.00106 0.25153 D120 3.12128 0.00019 -0.00148 -0.00024 -0.00172 3.11955 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001587 0.001800 YES RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-6.425287D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0759 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0743 -DE/DX = 0.0006 ! ! R3 R(2,4) 1.0729 -DE/DX = 0.0003 ! ! R4 R(2,8) 1.3814 -DE/DX = 0.0005 ! ! R5 R(2,13) 2.2 -DE/DX = -0.0025 ! ! R6 R(2,14) 2.5129 -DE/DX = -0.0014 ! ! R7 R(2,15) 2.5984 -DE/DX = -0.0014 ! ! R8 R(2,16) 2.7861 -DE/DX = -0.0016 ! ! R9 R(3,13) 2.5984 -DE/DX = -0.0014 ! ! R10 R(4,13) 2.513 -DE/DX = -0.0014 ! ! R11 R(5,6) 1.0729 -DE/DX = 0.0003 ! ! R12 R(5,7) 1.0743 -DE/DX = 0.0006 ! ! R13 R(5,8) 1.3814 -DE/DX = 0.0005 ! ! R14 R(5,10) 2.2 -DE/DX = -0.0025 ! ! R15 R(5,11) 2.5984 -DE/DX = -0.0014 ! ! R16 R(5,12) 2.513 -DE/DX = -0.0014 ! ! R17 R(5,16) 2.7861 -DE/DX = -0.0016 ! ! R18 R(6,10) 2.5129 -DE/DX = -0.0014 ! ! R19 R(7,10) 2.5984 -DE/DX = -0.0014 ! ! R20 R(8,10) 2.7861 -DE/DX = -0.0016 ! ! R21 R(8,13) 2.7861 -DE/DX = -0.0016 ! ! R22 R(9,16) 1.0759 -DE/DX = 0.0 ! ! R23 R(10,11) 1.0743 -DE/DX = 0.0006 ! ! R24 R(10,12) 1.0729 -DE/DX = 0.0003 ! ! R25 R(10,16) 1.3814 -DE/DX = 0.0005 ! ! R26 R(13,14) 1.0729 -DE/DX = 0.0003 ! ! R27 R(13,15) 1.0743 -DE/DX = 0.0006 ! ! R28 R(13,16) 1.3814 -DE/DX = 0.0005 ! ! A1 A(3,2,4) 115.0195 -DE/DX = -0.0001 ! ! A2 A(3,2,8) 120.0286 -DE/DX = -0.0002 ! ! A3 A(3,2,14) 85.103 -DE/DX = 0.0002 ! ! A4 A(3,2,15) 86.6204 -DE/DX = 0.0002 ! ! A5 A(3,2,16) 128.4616 -DE/DX = 0.0006 ! ! A6 A(4,2,8) 119.7374 -DE/DX = -0.0001 ! ! A7 A(4,2,14) 118.9329 -DE/DX = 0.0006 ! ! A8 A(4,2,15) 80.7686 -DE/DX = 0.0002 ! ! A9 A(4,2,16) 82.0457 -DE/DX = 0.0002 ! ! A10 A(8,2,14) 88.8693 -DE/DX = 0.0 ! ! A11 A(8,2,15) 123.6704 -DE/DX = 0.0004 ! ! A12 A(8,2,16) 82.4948 -DE/DX = 0.0 ! ! A13 A(14,2,15) 41.463 -DE/DX = 0.0004 ! ! A14 A(14,2,16) 47.0125 -DE/DX = 0.0004 ! ! A15 A(15,2,16) 46.499 -DE/DX = 0.0004 ! ! A16 A(6,5,7) 115.0207 -DE/DX = -0.0001 ! ! A17 A(6,5,8) 119.7381 -DE/DX = -0.0001 ! ! A18 A(6,5,11) 80.7648 -DE/DX = 0.0002 ! ! A19 A(6,5,12) 118.9282 -DE/DX = 0.0006 ! ! A20 A(6,5,16) 82.042 -DE/DX = 0.0002 ! ! A21 A(7,5,8) 120.0269 -DE/DX = -0.0002 ! ! A22 A(7,5,11) 86.623 -DE/DX = 0.0002 ! ! A23 A(7,5,12) 85.1061 -DE/DX = 0.0002 ! ! A24 A(7,5,16) 128.4649 -DE/DX = 0.0006 ! ! A25 A(8,5,11) 123.6714 -DE/DX = 0.0004 ! ! A26 A(8,5,12) 88.87 -DE/DX = 0.0 ! ! A27 A(8,5,16) 82.495 -DE/DX = 0.0 ! ! A28 A(11,5,12) 41.4627 -DE/DX = 0.0004 ! ! A29 A(11,5,16) 46.5 -DE/DX = 0.0004 ! ! A30 A(12,5,16) 47.0121 -DE/DX = 0.0004 ! ! A31 A(1,8,2) 118.1161 -DE/DX = 0.0 ! ! A32 A(1,8,5) 118.1175 -DE/DX = 0.0 ! ! A33 A(1,8,10) 108.7355 -DE/DX = 0.0001 ! ! A34 A(1,8,13) 108.735 -DE/DX = 0.0001 ! ! A35 A(2,8,5) 121.9515 -DE/DX = -0.0001 ! ! A36 A(2,8,10) 97.5052 -DE/DX = 0.0 ! ! A37 A(5,8,13) 97.505 -DE/DX = 0.0 ! ! A38 A(10,8,13) 51.3849 -DE/DX = 0.0004 ! ! A39 A(6,10,7) 41.463 -DE/DX = 0.0004 ! ! A40 A(6,10,8) 47.0125 -DE/DX = 0.0004 ! ! A41 A(6,10,11) 85.103 -DE/DX = 0.0002 ! ! A42 A(6,10,12) 118.9329 -DE/DX = 0.0006 ! ! A43 A(6,10,16) 88.8693 -DE/DX = 0.0 ! ! A44 A(7,10,8) 46.499 -DE/DX = 0.0004 ! ! A45 A(7,10,11) 86.6204 -DE/DX = 0.0002 ! ! A46 A(7,10,12) 80.7686 -DE/DX = 0.0002 ! ! A47 A(7,10,16) 123.6704 -DE/DX = 0.0004 ! ! A48 A(8,10,11) 128.4616 -DE/DX = 0.0006 ! ! A49 A(8,10,12) 82.0457 -DE/DX = 0.0002 ! ! A50 A(8,10,16) 82.4948 -DE/DX = 0.0 ! ! A51 A(11,10,12) 115.0195 -DE/DX = -0.0001 ! ! A52 A(11,10,16) 120.0286 -DE/DX = -0.0002 ! ! A53 A(12,10,16) 119.7374 -DE/DX = -0.0001 ! ! A54 A(3,13,4) 41.4627 -DE/DX = 0.0004 ! ! A55 A(3,13,8) 46.5 -DE/DX = 0.0004 ! ! A56 A(3,13,14) 80.7648 -DE/DX = 0.0002 ! ! A57 A(3,13,15) 86.623 -DE/DX = 0.0002 ! ! A58 A(3,13,16) 123.6714 -DE/DX = 0.0004 ! ! A59 A(4,13,8) 47.0121 -DE/DX = 0.0004 ! ! A60 A(4,13,14) 118.9282 -DE/DX = 0.0006 ! ! A61 A(4,13,15) 85.1061 -DE/DX = 0.0002 ! ! A62 A(4,13,16) 88.87 -DE/DX = 0.0 ! ! A63 A(8,13,14) 82.042 -DE/DX = 0.0002 ! ! A64 A(8,13,15) 128.4649 -DE/DX = 0.0006 ! ! A65 A(8,13,16) 82.495 -DE/DX = 0.0 ! ! A66 A(14,13,15) 115.0207 -DE/DX = -0.0001 ! ! A67 A(14,13,16) 119.7381 -DE/DX = -0.0001 ! ! A68 A(15,13,16) 120.0269 -DE/DX = -0.0002 ! ! A69 A(2,16,5) 51.3849 -DE/DX = 0.0004 ! ! A70 A(2,16,9) 108.7355 -DE/DX = 0.0001 ! ! A71 A(2,16,10) 97.5052 -DE/DX = 0.0 ! ! A72 A(5,16,9) 108.735 -DE/DX = 0.0001 ! ! A73 A(5,16,13) 97.505 -DE/DX = 0.0 ! ! A74 A(9,16,10) 118.1161 -DE/DX = 0.0 ! ! A75 A(9,16,13) 118.1175 -DE/DX = 0.0 ! ! A76 A(10,16,13) 121.9515 -DE/DX = -0.0001 ! ! D1 D(3,2,8,1) 14.4686 -DE/DX = 0.0005 ! ! D2 D(3,2,8,5) 178.8323 -DE/DX = 0.0002 ! ! D3 D(3,2,8,10) 130.4268 -DE/DX = 0.0006 ! ! D4 D(4,2,8,1) 167.6929 -DE/DX = -0.0004 ! ! D5 D(4,2,8,5) -27.9434 -DE/DX = -0.0007 ! ! D6 D(4,2,8,10) -76.3489 -DE/DX = -0.0003 ! ! D7 D(14,2,8,1) -69.2146 -DE/DX = 0.0003 ! ! D8 D(14,2,8,5) 95.1491 -DE/DX = 0.0 ! ! D9 D(14,2,8,10) 46.7436 -DE/DX = 0.0004 ! ! D10 D(15,2,8,1) -93.1838 -DE/DX = 0.0001 ! ! D11 D(15,2,8,5) 71.1799 -DE/DX = -0.0002 ! ! D12 D(15,2,8,10) 22.7744 -DE/DX = 0.0002 ! ! D13 D(16,2,8,1) -115.9582 -DE/DX = -0.0001 ! ! D14 D(16,2,8,5) 48.4055 -DE/DX = -0.0004 ! ! D15 D(16,2,8,10) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,16,5) -146.4261 -DE/DX = 0.0001 ! ! D17 D(3,2,16,9) 114.1832 -DE/DX = 0.0 ! ! D18 D(3,2,16,10) -122.6818 -DE/DX = 0.0001 ! ! D19 D(4,2,16,5) 97.8284 -DE/DX = 0.0 ! ! D20 D(4,2,16,9) -1.5623 -DE/DX = -0.0002 ! ! D21 D(4,2,16,10) 121.5727 -DE/DX = -0.0001 ! ! D22 D(8,2,16,5) -23.7443 -DE/DX = 0.0001 ! ! D23 D(8,2,16,9) -123.135 -DE/DX = -0.0001 ! ! D24 D(8,2,16,10) 0.0 -DE/DX = 0.0 ! ! D25 D(14,2,16,5) -119.2297 -DE/DX = 0.0001 ! ! D26 D(14,2,16,9) 141.3796 -DE/DX = 0.0 ! ! D27 D(14,2,16,10) -95.4854 -DE/DX = 0.0 ! ! D28 D(15,2,16,5) -177.3759 -DE/DX = 0.0 ! ! D29 D(15,2,16,9) 83.2334 -DE/DX = -0.0001 ! ! D30 D(15,2,16,10) -153.6316 -DE/DX = -0.0001 ! ! D31 D(6,5,8,1) -167.6976 -DE/DX = 0.0004 ! ! D32 D(6,5,8,2) 27.9389 -DE/DX = 0.0007 ! ! D33 D(6,5,8,13) 76.3445 -DE/DX = 0.0003 ! ! D34 D(7,5,8,1) -14.4725 -DE/DX = -0.0005 ! ! D35 D(7,5,8,2) -178.836 -DE/DX = -0.0002 ! ! D36 D(7,5,8,13) -130.4304 -DE/DX = -0.0006 ! ! D37 D(11,5,8,1) 93.1831 -DE/DX = -0.0001 ! ! D38 D(11,5,8,2) -71.1804 -DE/DX = 0.0002 ! ! D39 D(11,5,8,13) -22.7749 -DE/DX = -0.0002 ! ! D40 D(12,5,8,1) 69.2149 -DE/DX = -0.0003 ! ! D41 D(12,5,8,2) -95.1487 -DE/DX = 0.0 ! ! D42 D(12,5,8,13) -46.7431 -DE/DX = -0.0004 ! ! D43 D(16,5,8,1) 115.9579 -DE/DX = 0.0001 ! ! D44 D(16,5,8,2) -48.4056 -DE/DX = 0.0004 ! ! D45 D(16,5,8,13) 0.0 -DE/DX = 0.0 ! ! D46 D(6,5,16,2) -97.8299 -DE/DX = 0.0 ! ! D47 D(6,5,16,9) 1.5619 -DE/DX = 0.0002 ! ! D48 D(6,5,16,13) -121.5743 -DE/DX = 0.0001 ! ! D49 D(7,5,16,2) 146.4253 -DE/DX = -0.0001 ! ! D50 D(7,5,16,9) -114.1829 -DE/DX = 0.0 ! ! D51 D(7,5,16,13) 122.6809 -DE/DX = -0.0001 ! ! D52 D(8,5,16,2) 23.7444 -DE/DX = -0.0001 ! ! D53 D(8,5,16,9) 123.1362 -DE/DX = 0.0001 ! ! D54 D(8,5,16,13) 0.0 -DE/DX = 0.0 ! ! D55 D(11,5,16,2) 177.3762 -DE/DX = 0.0 ! ! D56 D(11,5,16,9) -83.232 -DE/DX = 0.0001 ! ! D57 D(11,5,16,13) 153.6318 -DE/DX = 0.0001 ! ! D58 D(12,5,16,2) 119.2307 -DE/DX = -0.0001 ! ! D59 D(12,5,16,9) -141.3775 -DE/DX = 0.0 ! ! D60 D(12,5,16,13) 95.4863 -DE/DX = 0.0 ! ! D61 D(1,8,10,6) -141.3796 -DE/DX = 0.0 ! ! D62 D(1,8,10,7) -83.2334 -DE/DX = 0.0001 ! ! D63 D(1,8,10,11) -114.1832 -DE/DX = 0.0 ! ! D64 D(1,8,10,12) 1.5623 -DE/DX = 0.0002 ! ! D65 D(1,8,10,16) 123.135 -DE/DX = 0.0001 ! ! D66 D(2,8,10,6) 95.4854 -DE/DX = 0.0 ! ! D67 D(2,8,10,7) 153.6316 -DE/DX = 0.0001 ! ! D68 D(2,8,10,11) 122.6818 -DE/DX = -0.0001 ! ! D69 D(2,8,10,12) -121.5727 -DE/DX = 0.0001 ! ! D70 D(2,8,10,16) 0.0 -DE/DX = 0.0 ! ! D71 D(13,8,10,6) 119.2297 -DE/DX = -0.0001 ! ! D72 D(13,8,10,7) 177.3759 -DE/DX = 0.0 ! ! D73 D(13,8,10,11) 146.4261 -DE/DX = -0.0001 ! ! D74 D(13,8,10,12) -97.8284 -DE/DX = 0.0 ! ! D75 D(13,8,10,16) 23.7443 -DE/DX = -0.0001 ! ! D76 D(1,8,13,3) 83.232 -DE/DX = -0.0001 ! ! D77 D(1,8,13,4) 141.3775 -DE/DX = 0.0 ! ! D78 D(1,8,13,14) -1.5619 -DE/DX = -0.0002 ! ! D79 D(1,8,13,15) 114.1829 -DE/DX = 0.0 ! ! D80 D(1,8,13,16) -123.1362 -DE/DX = -0.0001 ! ! D81 D(5,8,13,3) -153.6318 -DE/DX = -0.0001 ! ! D82 D(5,8,13,4) -95.4863 -DE/DX = 0.0 ! ! D83 D(5,8,13,14) 121.5743 -DE/DX = -0.0001 ! ! D84 D(5,8,13,15) -122.6809 -DE/DX = 0.0001 ! ! D85 D(5,8,13,16) 0.0 -DE/DX = 0.0 ! ! D86 D(10,8,13,3) -177.3762 -DE/DX = 0.0 ! ! D87 D(10,8,13,4) -119.2307 -DE/DX = 0.0001 ! ! D88 D(10,8,13,14) 97.8299 -DE/DX = 0.0 ! ! D89 D(10,8,13,15) -146.4253 -DE/DX = 0.0001 ! ! D90 D(10,8,13,16) -23.7444 -DE/DX = 0.0001 ! ! D91 D(6,10,16,2) -46.7436 -DE/DX = -0.0004 ! ! D92 D(6,10,16,9) 69.2146 -DE/DX = -0.0003 ! ! D93 D(6,10,16,13) -95.1491 -DE/DX = 0.0 ! ! D94 D(7,10,16,2) -22.7744 -DE/DX = -0.0002 ! ! D95 D(7,10,16,9) 93.1838 -DE/DX = -0.0001 ! ! D96 D(7,10,16,13) -71.1799 -DE/DX = 0.0002 ! ! D97 D(8,10,16,2) 0.0 -DE/DX = 0.0 ! ! D98 D(8,10,16,9) 115.9582 -DE/DX = 0.0001 ! ! D99 D(8,10,16,13) -48.4055 -DE/DX = 0.0004 ! ! D100 D(11,10,16,2) -130.4268 -DE/DX = -0.0006 ! ! D101 D(11,10,16,9) -14.4686 -DE/DX = -0.0005 ! ! D102 D(11,10,16,13) -178.8323 -DE/DX = -0.0002 ! ! D103 D(12,10,16,2) 76.3489 -DE/DX = 0.0003 ! ! D104 D(12,10,16,9) -167.6929 -DE/DX = 0.0004 ! ! D105 D(12,10,16,13) 27.9434 -DE/DX = 0.0007 ! ! D106 D(3,13,16,5) 22.7749 -DE/DX = 0.0002 ! ! D107 D(3,13,16,9) -93.1831 -DE/DX = 0.0001 ! ! D108 D(3,13,16,10) 71.1804 -DE/DX = -0.0002 ! ! D109 D(4,13,16,5) 46.7431 -DE/DX = 0.0004 ! ! D110 D(4,13,16,9) -69.2149 -DE/DX = 0.0003 ! ! D111 D(4,13,16,10) 95.1487 -DE/DX = 0.0 ! ! D112 D(8,13,16,5) 0.0 -DE/DX = 0.0 ! ! D113 D(8,13,16,9) -115.9579 -DE/DX = -0.0001 ! ! D114 D(8,13,16,10) 48.4056 -DE/DX = -0.0004 ! ! D115 D(14,13,16,5) -76.3445 -DE/DX = -0.0003 ! ! D116 D(14,13,16,9) 167.6976 -DE/DX = -0.0004 ! ! D117 D(14,13,16,10) -27.9389 -DE/DX = -0.0007 ! ! D118 D(15,13,16,5) 130.4304 -DE/DX = 0.0006 ! ! D119 D(15,13,16,9) 14.4725 -DE/DX = 0.0005 ! ! D120 D(15,13,16,10) 178.836 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.612472 -0.955889 0.011875 2 6 0 0.165875 0.250079 1.563166 3 1 0 -0.133394 1.172051 1.100107 4 1 0 0.370002 0.315628 2.614450 5 6 0 0.159907 -2.165707 1.563165 6 1 0 0.363780 -2.232260 2.614432 7 1 0 -0.143978 -3.086175 1.100116 8 6 0 -0.221891 -0.956866 1.014410 9 1 0 3.064069 -0.964998 2.547990 10 6 0 2.285723 -2.170965 0.996699 11 1 0 2.584992 -3.092937 1.459758 12 1 0 2.081596 -2.236515 -0.054585 13 6 0 2.291691 0.244821 0.996700 14 1 0 2.087818 0.311374 -0.054567 15 1 0 2.595576 1.165288 1.459749 16 6 0 2.673489 -0.964020 1.545454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.113453 0.000000 3 H 2.437600 1.074252 0.000000 4 H 3.058661 1.072922 1.811105 0.000000 5 C 2.113463 2.415793 3.382466 2.703029 0.000000 6 H 3.058675 2.703023 3.758949 2.547896 1.072919 7 H 2.437596 3.382457 4.258239 3.758942 1.074254 8 C 1.075933 1.381380 2.132478 2.128310 1.381375 9 H 4.466421 3.293299 4.109393 2.983692 3.293288 10 C 3.293299 3.267430 4.127781 3.531325 2.200001 11 H 4.109393 4.127781 5.070413 4.225851 2.598362 12 H 2.983692 3.531325 4.225851 4.070226 2.512970 13 C 3.293288 2.200001 2.598362 2.512970 3.267419 14 H 2.983610 2.512903 2.647228 3.174045 3.531264 15 H 4.109416 2.598413 2.752574 2.647345 4.127797 16 C 3.626219 2.786122 3.555239 2.843643 2.786119 6 7 8 9 10 6 H 0.000000 7 H 1.811116 0.000000 8 C 2.128311 2.132457 0.000000 9 H 2.983610 4.109416 3.626219 0.000000 10 C 2.512903 2.598413 2.786122 2.113453 0.000000 11 H 2.647228 2.752574 3.555239 2.437600 1.074252 12 H 3.174045 2.647345 2.843643 3.058661 1.072922 13 C 3.531264 4.127797 2.786119 2.113463 2.415793 14 H 4.070127 4.225818 2.843571 3.058675 2.703023 15 H 4.225818 5.070447 3.555275 2.437596 3.382457 16 C 2.843571 3.555275 2.943685 1.075933 1.381380 11 12 13 14 15 11 H 0.000000 12 H 1.811105 0.000000 13 C 3.382466 2.703029 0.000000 14 H 3.758949 2.547896 1.072919 0.000000 15 H 4.258239 3.758942 1.074254 1.811116 0.000000 16 C 2.132478 2.128310 1.381375 2.128311 2.132457 16 16 C 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.838271 0.004554 -1.268057 2 6 0 -1.059924 1.210522 0.283234 3 1 0 -1.359193 2.132494 -0.179825 4 1 0 -0.855797 1.276072 1.334518 5 6 0 -1.065892 -1.205264 0.283232 6 1 0 -0.862019 -1.271817 1.334499 7 1 0 -1.369777 -2.125732 -0.179817 8 6 0 -1.447690 0.003577 -0.265522 9 1 0 1.838271 -0.004554 1.268057 10 6 0 1.059924 -1.210522 -0.283234 11 1 0 1.359193 -2.132494 0.179825 12 1 0 0.855797 -1.276072 -1.334518 13 6 0 1.065892 1.205264 -0.283232 14 1 0 0.862019 1.271817 -1.334499 15 1 0 1.369777 2.125732 0.179817 16 6 0 1.447690 -0.003577 0.265522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5620071 3.6644610 2.3307279 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17052 -11.16986 -11.16961 -11.16937 -11.15287 Alpha occ. eigenvalues -- -11.15285 -1.08958 -1.03944 -0.94001 -0.87941 Alpha occ. eigenvalues -- -0.75803 -0.74725 -0.65315 -0.63691 -0.60330 Alpha occ. eigenvalues -- -0.57873 -0.52961 -0.51239 -0.50422 -0.49619 Alpha occ. eigenvalues -- -0.47984 -0.30266 -0.30060 Alpha virt. eigenvalues -- 0.15810 0.16891 0.28187 0.28814 0.31325 Alpha virt. eigenvalues -- 0.31958 0.32708 0.32978 0.37696 0.38172 Alpha virt. eigenvalues -- 0.38743 0.38761 0.41740 0.53945 0.53996 Alpha virt. eigenvalues -- 0.58239 0.58619 0.87547 0.88089 0.88564 Alpha virt. eigenvalues -- 0.93207 0.98201 0.99654 1.06232 1.07149 Alpha virt. eigenvalues -- 1.07229 1.08351 1.11641 1.13238 1.18318 Alpha virt. eigenvalues -- 1.24310 1.30006 1.30327 1.31639 1.33884 Alpha virt. eigenvalues -- 1.34740 1.38117 1.40399 1.41065 1.43304 Alpha virt. eigenvalues -- 1.46188 1.51121 1.60772 1.64806 1.65638 Alpha virt. eigenvalues -- 1.75779 1.86352 1.97313 2.23421 2.26144 Alpha virt. eigenvalues -- 2.66270 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.464148 -0.040866 -0.002135 0.002195 -0.040865 0.002195 2 C -0.040866 5.304176 0.389726 0.397133 -0.106075 0.000581 3 H -0.002135 0.389726 0.470878 -0.023596 0.003065 -0.000016 4 H 0.002195 0.397133 -0.023596 0.469738 0.000581 0.001818 5 C -0.040865 -0.106075 0.003065 0.000581 5.304168 0.397134 6 H 0.002195 0.000581 -0.000016 0.001818 0.397134 0.469733 7 H -0.002135 0.003065 -0.000058 -0.000016 0.389727 -0.023595 8 C 0.405875 0.441278 -0.046113 -0.051721 0.441278 -0.051720 9 H 0.000003 0.000131 -0.000007 0.000266 0.000131 0.000267 10 C 0.000131 -0.016811 0.000123 0.000323 0.096336 -0.011854 11 H -0.000007 0.000123 0.000000 -0.000005 -0.006549 -0.000244 12 H 0.000266 0.000323 -0.000005 0.000002 -0.011851 0.000523 13 C 0.000131 0.096336 -0.006549 -0.011851 -0.016809 0.000323 14 H 0.000267 -0.011854 -0.000244 0.000523 0.000323 0.000002 15 H -0.000007 -0.006548 -0.000048 -0.000244 0.000123 -0.000005 16 C 0.000027 -0.036347 0.000510 -0.003748 -0.036348 -0.003748 7 8 9 10 11 12 1 H -0.002135 0.405875 0.000003 0.000131 -0.000007 0.000266 2 C 0.003065 0.441278 0.000131 -0.016811 0.000123 0.000323 3 H -0.000058 -0.046113 -0.000007 0.000123 0.000000 -0.000005 4 H -0.000016 -0.051721 0.000266 0.000323 -0.000005 0.000002 5 C 0.389727 0.441278 0.000131 0.096336 -0.006549 -0.011851 6 H -0.023595 -0.051720 0.000267 -0.011854 -0.000244 0.000523 7 H 0.470878 -0.046115 -0.000007 -0.006548 -0.000048 -0.000244 8 C -0.046115 5.273118 0.000027 -0.036347 0.000510 -0.003748 9 H -0.000007 0.000027 0.464148 -0.040866 -0.002135 0.002195 10 C -0.006548 -0.036347 -0.040866 5.304176 0.389726 0.397133 11 H -0.000048 0.000510 -0.002135 0.389726 0.470878 -0.023596 12 H -0.000244 -0.003748 0.002195 0.397133 -0.023596 0.469738 13 C 0.000123 -0.036348 -0.040865 -0.106075 0.003065 0.000581 14 H -0.000005 -0.003748 0.002195 0.000581 -0.000016 0.001818 15 H 0.000000 0.000510 -0.002135 0.003065 -0.000058 -0.000016 16 C 0.000510 -0.038547 0.405875 0.441278 -0.046113 -0.051721 13 14 15 16 1 H 0.000131 0.000267 -0.000007 0.000027 2 C 0.096336 -0.011854 -0.006548 -0.036347 3 H -0.006549 -0.000244 -0.000048 0.000510 4 H -0.011851 0.000523 -0.000244 -0.003748 5 C -0.016809 0.000323 0.000123 -0.036348 6 H 0.000323 0.000002 -0.000005 -0.003748 7 H 0.000123 -0.000005 0.000000 0.000510 8 C -0.036348 -0.003748 0.000510 -0.038547 9 H -0.040865 0.002195 -0.002135 0.405875 10 C -0.106075 0.000581 0.003065 0.441278 11 H 0.003065 -0.000016 -0.000058 -0.046113 12 H 0.000581 0.001818 -0.000016 -0.051721 13 C 5.304168 0.397134 0.389727 0.441278 14 H 0.397134 0.469733 -0.023595 -0.051720 15 H 0.389727 -0.023595 0.470878 -0.046115 16 C 0.441278 -0.051720 -0.046115 5.273118 Mulliken atomic charges: 1 1 H 0.210778 2 C -0.414369 3 H 0.214470 4 H 0.218602 5 C -0.414368 6 H 0.218607 7 H 0.214470 8 C -0.248190 9 H 0.210778 10 C -0.414369 11 H 0.214470 12 H 0.218602 13 C -0.414368 14 H 0.218607 15 H 0.214470 16 C -0.248190 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C 0.018704 5 C 0.018708 8 C -0.037412 10 C 0.018704 13 C 0.018708 16 C -0.037412 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.5652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8592 YY= -35.6269 ZZ= -36.7176 XY= 0.0204 XZ= 2.1029 YZ= -0.0053 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1247 YY= 3.1077 ZZ= 2.0170 XY= 0.0204 XZ= 2.1029 YZ= -0.0053 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -439.9737 YYYY= -307.6992 ZZZZ= -87.6382 XXXY= 0.2285 XXXZ= 19.1763 YYYX= 0.1010 YYYZ= -0.0407 ZZZX= 6.7340 ZZZY= -0.0168 XXYY= -116.0647 XXZZ= -79.3872 YYZZ= -69.0405 XXYZ= -0.0202 YYXZ= 5.4347 ZZXY= 0.0252 N-N= 2.277305404646D+02 E-N=-9.937343054551D+02 KE= 2.311157112265D+02 Symmetry AG KE= 1.142069509068D+02 Symmetry AU KE= 1.169087603198D+02 1|1|UNPC-CHWS-275|FOpt|RHF|3-21G|C6H10|CMA209|01-Feb-2013|0||# opt=mod redundant hf/3-21g geom=connectivity||chair_redundantcoord_opt||0,1|H, -0.6124715599,-0.9558888104,0.0118751232|C,0.1658748457,0.2500790414,1 .5631659879|H,-0.1333936509,1.1720509995,1.1001070388|H,0.3700017595,0 .3156283854,2.6144499718|C,0.1599068575,-2.1657068637,1.5631646386|H,0 .3637803283,-2.2322600019,2.6144316233|H,-0.1439777016,-3.0861748142,1 .1001158458|C,-0.2218906374,-0.9568660183,1.0144103555|H,3.0640694942, -0.9649975296,2.5479895703|C,2.2857230886,-2.1709653814,0.9966987056|H ,2.5849915852,-3.0929373395,1.4597576547|H,2.0815961749,-2.2365147254, -0.0545852784|C,2.2916910769,0.2448205237,0.9967000549|H,2.087817606,0 .3113736619,-0.0545669298|H,2.5955756359,1.1652884742,1.4597488476|C,2 .6734885717,-0.9640203217,1.545454338||Version=EM64W-G09RevC.01|State= 1-AG|HF=-231.6151845|RMSD=7.200e-009|RMSF=3.249e-003|Dipole=0.,0.,0.|Q uadrupole=-3.8100603,2.3104905,1.4995698,0.0151909,1.5634492,-0.003935 9|PG=CI [X(C6H10)]||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 01 12:49:41 2013.