Entering Link 1 = C:\G09W\l1.exe PID= 3696. 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 26-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\xt810\Desktop\boat&chair\guess_ts_frozen_opt_631G.chk --------------------------------------------------- # opt=modredundant b3lyp/6-31g(d) geom=connectivity --------------------------------------------------- 1/14=-1,18=120,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ------------------------ guess_ts_frozen_opt_631G ------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.34862 -0.70497 2.28836 C -1.24897 -0.33674 1.29748 H -0.50581 -1.5786 2.8898 H 0.53343 -0.12329 2.48093 C -1.10504 0.78012 0.48508 H -2.11487 -0.95748 1.14948 H -1.83005 1.02131 -0.26715 H -0.26078 1.43599 0.58756 C -0.20481 -0.50313 -1.05179 C 0.66245 -0.99496 -0.08534 H 0.05185 0.34714 -1.65249 H -1.1602 -0.96194 -1.22547 C 0.39188 -2.08982 0.72467 H 1.60593 -0.49493 0.04437 H 1.09646 -2.43065 1.45752 H -0.53371 -2.6279 0.63975 The following ModRedundant input section has been read: B 5 9 F B 1 13 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 estimate D2E/DX2 ! ! R2 R(1,3) 1.0722 estimate D2E/DX2 ! ! R3 R(1,4) 1.074 estimate D2E/DX2 ! ! R4 R(1,10) 2.5963 estimate D2E/DX2 ! ! R5 R(1,13) 2.2161 Frozen ! ! R6 R(1,15) 2.3993 estimate D2E/DX2 ! ! R7 R(1,16) 2.5396 estimate D2E/DX2 ! ! R8 R(2,5) 1.3885 estimate D2E/DX2 ! ! R9 R(2,6) 1.0756 estimate D2E/DX2 ! ! R10 R(2,9) 2.5762 estimate D2E/DX2 ! ! R11 R(2,10) 2.4493 estimate D2E/DX2 ! ! R12 R(2,12) 2.6008 estimate D2E/DX2 ! ! R13 R(2,13) 2.4686 estimate D2E/DX2 ! ! R14 R(2,16) 2.4887 estimate D2E/DX2 ! ! R15 R(3,13) 2.399 estimate D2E/DX2 ! ! R16 R(4,10) 2.7133 estimate D2E/DX2 ! ! R17 R(4,13) 2.6404 estimate D2E/DX2 ! ! R18 R(5,7) 1.0722 estimate D2E/DX2 ! ! R19 R(5,8) 1.074 estimate D2E/DX2 ! ! R20 R(5,9) 2.1952 Frozen ! ! R21 R(5,10) 2.5691 estimate D2E/DX2 ! ! R22 R(5,11) 2.4688 estimate D2E/DX2 ! ! R23 R(5,12) 2.4421 estimate D2E/DX2 ! ! R24 R(6,13) 2.7832 estimate D2E/DX2 ! ! R25 R(7,9) 2.3624 estimate D2E/DX2 ! ! R26 R(8,9) 2.5398 estimate D2E/DX2 ! ! R27 R(8,10) 2.686 estimate D2E/DX2 ! ! R28 R(9,10) 1.3885 estimate D2E/DX2 ! ! R29 R(9,11) 1.0722 estimate D2E/DX2 ! ! R30 R(9,12) 1.074 estimate D2E/DX2 ! ! R31 R(10,13) 1.3885 estimate D2E/DX2 ! ! R32 R(10,14) 1.0756 estimate D2E/DX2 ! ! R33 R(13,15) 1.0722 estimate D2E/DX2 ! ! R34 R(13,16) 1.074 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.4197 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.1212 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.5218 estimate D2E/DX2 ! ! A4 A(3,1,4) 117.4591 estimate D2E/DX2 ! ! A5 A(3,1,10) 118.6153 estimate D2E/DX2 ! ! A6 A(3,1,15) 72.3328 estimate D2E/DX2 ! ! A7 A(3,1,16) 74.7237 estimate D2E/DX2 ! ! A8 A(4,1,15) 87.5344 estimate D2E/DX2 ! ! A9 A(4,1,16) 125.8973 estimate D2E/DX2 ! ! A10 A(10,1,15) 50.8405 estimate D2E/DX2 ! ! A11 A(10,1,16) 49.4826 estimate D2E/DX2 ! ! A12 A(15,1,16) 43.4908 estimate D2E/DX2 ! ! A13 A(1,2,5) 124.3054 estimate D2E/DX2 ! ! A14 A(1,2,6) 117.8473 estimate D2E/DX2 ! ! A15 A(1,2,9) 111.7655 estimate D2E/DX2 ! ! A16 A(1,2,12) 127.3278 estimate D2E/DX2 ! ! A17 A(5,2,6) 117.8473 estimate D2E/DX2 ! ! A18 A(5,2,13) 111.503 estimate D2E/DX2 ! ! A19 A(5,2,16) 123.7845 estimate D2E/DX2 ! ! A20 A(6,2,9) 99.412 estimate D2E/DX2 ! ! A21 A(6,2,10) 113.2947 estimate D2E/DX2 ! ! A22 A(6,2,12) 75.8345 estimate D2E/DX2 ! ! A23 A(6,2,16) 70.3494 estimate D2E/DX2 ! ! A24 A(9,2,13) 58.206 estimate D2E/DX2 ! ! A25 A(9,2,16) 65.3579 estimate D2E/DX2 ! ! A26 A(10,2,12) 50.2883 estimate D2E/DX2 ! ! A27 A(10,2,16) 51.6173 estimate D2E/DX2 ! ! A28 A(12,2,13) 65.2601 estimate D2E/DX2 ! ! A29 A(12,2,16) 60.8238 estimate D2E/DX2 ! ! A30 A(2,5,7) 121.4197 estimate D2E/DX2 ! ! A31 A(2,5,8) 121.1212 estimate D2E/DX2 ! ! A32 A(2,5,11) 114.4614 estimate D2E/DX2 ! ! A33 A(7,5,8) 117.4591 estimate D2E/DX2 ! ! A34 A(7,5,10) 117.7005 estimate D2E/DX2 ! ! A35 A(7,5,11) 75.4561 estimate D2E/DX2 ! ! A36 A(7,5,12) 69.7442 estimate D2E/DX2 ! ! A37 A(8,5,11) 79.7092 estimate D2E/DX2 ! ! A38 A(8,5,12) 121.3477 estimate D2E/DX2 ! ! A39 A(10,5,11) 50.5205 estimate D2E/DX2 ! ! A40 A(10,5,12) 50.739 estimate D2E/DX2 ! ! A41 A(11,5,12) 43.8641 estimate D2E/DX2 ! ! A42 A(2,9,7) 51.4364 estimate D2E/DX2 ! ! A43 A(2,9,8) 49.6968 estimate D2E/DX2 ! ! A44 A(2,9,11) 123.8264 estimate D2E/DX2 ! ! A45 A(7,9,8) 43.7632 estimate D2E/DX2 ! ! A46 A(7,9,10) 115.2823 estimate D2E/DX2 ! ! A47 A(7,9,11) 80.7375 estimate D2E/DX2 ! ! A48 A(7,9,12) 73.5839 estimate D2E/DX2 ! ! A49 A(8,9,11) 76.1989 estimate D2E/DX2 ! ! A50 A(8,9,12) 114.2637 estimate D2E/DX2 ! ! A51 A(10,9,11) 121.4197 estimate D2E/DX2 ! ! A52 A(10,9,12) 121.1212 estimate D2E/DX2 ! ! A53 A(11,9,12) 117.4591 estimate D2E/DX2 ! ! A54 A(1,10,5) 56.7644 estimate D2E/DX2 ! ! A55 A(1,10,8) 62.3557 estimate D2E/DX2 ! ! A56 A(1,10,9) 110.7044 estimate D2E/DX2 ! ! A57 A(1,10,14) 100.3352 estimate D2E/DX2 ! ! A58 A(2,10,4) 48.8963 estimate D2E/DX2 ! ! A59 A(2,10,8) 49.2395 estimate D2E/DX2 ! ! A60 A(2,10,14) 119.4394 estimate D2E/DX2 ! ! A61 A(4,10,5) 62.3108 estimate D2E/DX2 ! ! A62 A(4,10,8) 57.0413 estimate D2E/DX2 ! ! A63 A(4,10,9) 120.9842 estimate D2E/DX2 ! ! A64 A(4,10,14) 77.1921 estimate D2E/DX2 ! ! A65 A(5,10,13) 106.3326 estimate D2E/DX2 ! ! A66 A(5,10,14) 104.8022 estimate D2E/DX2 ! ! A67 A(8,10,13) 120.033 estimate D2E/DX2 ! ! A68 A(8,10,14) 81.4052 estimate D2E/DX2 ! ! A69 A(9,10,13) 124.3054 estimate D2E/DX2 ! ! A70 A(9,10,14) 117.8473 estimate D2E/DX2 ! ! A71 A(13,10,14) 117.8473 estimate D2E/DX2 ! ! A72 A(1,13,6) 48.4806 estimate D2E/DX2 ! ! A73 A(2,13,3) 52.4473 estimate D2E/DX2 ! ! A74 A(2,13,4) 49.6371 estimate D2E/DX2 ! ! A75 A(2,13,15) 120.2602 estimate D2E/DX2 ! ! A76 A(3,13,4) 42.3561 estimate D2E/DX2 ! ! A77 A(3,13,6) 55.8419 estimate D2E/DX2 ! ! A78 A(3,13,10) 115.5553 estimate D2E/DX2 ! ! A79 A(3,13,15) 72.348 estimate D2E/DX2 ! ! A80 A(3,13,16) 81.6999 estimate D2E/DX2 ! ! A81 A(4,13,6) 69.13 estimate D2E/DX2 ! ! A82 A(4,13,15) 75.3386 estimate D2E/DX2 ! ! A83 A(4,13,16) 118.1606 estimate D2E/DX2 ! ! A84 A(6,13,10) 86.7752 estimate D2E/DX2 ! ! A85 A(6,13,15) 128.0858 estimate D2E/DX2 ! ! A86 A(6,13,16) 55.9232 estimate D2E/DX2 ! ! A87 A(10,13,15) 121.4197 estimate D2E/DX2 ! ! A88 A(10,13,16) 121.1212 estimate D2E/DX2 ! ! A89 A(15,13,16) 117.4591 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,2,9) -114.21 estimate D2E/DX2 ! ! D4 D(3,1,2,12) -93.1409 estimate D2E/DX2 ! ! D5 D(4,1,2,5) 0.0 estimate D2E/DX2 ! ! D6 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D7 D(4,1,2,9) 65.79 estimate D2E/DX2 ! ! D8 D(4,1,2,12) 86.8591 estimate D2E/DX2 ! ! D9 D(15,1,2,5) -99.2498 estimate D2E/DX2 ! ! D10 D(15,1,2,6) 80.7502 estimate D2E/DX2 ! ! D11 D(15,1,2,9) -33.4598 estimate D2E/DX2 ! ! D12 D(15,1,2,12) -12.3908 estimate D2E/DX2 ! ! D13 D(3,1,10,5) 144.8063 estimate D2E/DX2 ! ! D14 D(3,1,10,8) 171.3027 estimate D2E/DX2 ! ! D15 D(3,1,10,9) 120.6098 estimate D2E/DX2 ! ! D16 D(3,1,10,14) -114.1834 estimate D2E/DX2 ! ! D17 D(15,1,10,5) 171.9122 estimate D2E/DX2 ! ! D18 D(15,1,10,8) -161.5914 estimate D2E/DX2 ! ! D19 D(15,1,10,9) 147.7156 estimate D2E/DX2 ! ! D20 D(15,1,10,14) -87.0775 estimate D2E/DX2 ! ! D21 D(16,1,10,5) 114.2405 estimate D2E/DX2 ! ! D22 D(16,1,10,8) 140.7369 estimate D2E/DX2 ! ! D23 D(16,1,10,9) 90.044 estimate D2E/DX2 ! ! D24 D(16,1,10,14) -144.7492 estimate D2E/DX2 ! ! D25 D(1,2,5,7) 180.0 estimate D2E/DX2 ! ! D26 D(1,2,5,8) 0.0 estimate D2E/DX2 ! ! D27 D(1,2,5,11) 92.6018 estimate D2E/DX2 ! ! D28 D(6,2,5,7) 0.0 estimate D2E/DX2 ! ! D29 D(6,2,5,8) -180.0 estimate D2E/DX2 ! ! D30 D(6,2,5,11) -87.3982 estimate D2E/DX2 ! ! D31 D(13,2,5,7) 108.7587 estimate D2E/DX2 ! ! D32 D(13,2,5,8) -71.2412 estimate D2E/DX2 ! ! D33 D(13,2,5,11) 21.3605 estimate D2E/DX2 ! ! D34 D(16,2,5,7) 84.0221 estimate D2E/DX2 ! ! D35 D(16,2,5,8) -95.9778 estimate D2E/DX2 ! ! D36 D(16,2,5,11) -3.3761 estimate D2E/DX2 ! ! D37 D(1,2,9,7) -147.3385 estimate D2E/DX2 ! ! D38 D(1,2,9,8) -89.6769 estimate D2E/DX2 ! ! D39 D(1,2,9,11) -108.7861 estimate D2E/DX2 ! ! D40 D(6,2,9,7) 87.4902 estimate D2E/DX2 ! ! D41 D(6,2,9,8) 145.1518 estimate D2E/DX2 ! ! D42 D(6,2,9,11) 126.0426 estimate D2E/DX2 ! ! D43 D(13,2,9,7) 177.9802 estimate D2E/DX2 ! ! D44 D(13,2,9,8) -124.3582 estimate D2E/DX2 ! ! D45 D(13,2,9,11) -143.4674 estimate D2E/DX2 ! ! D46 D(16,2,9,7) 150.6781 estimate D2E/DX2 ! ! D47 D(16,2,9,8) -151.6603 estimate D2E/DX2 ! ! D48 D(16,2,9,11) -170.7695 estimate D2E/DX2 ! ! D49 D(6,2,10,4) -140.917 estimate D2E/DX2 ! ! D50 D(6,2,10,8) 140.6868 estimate D2E/DX2 ! ! D51 D(6,2,10,14) -174.7957 estimate D2E/DX2 ! ! D52 D(12,2,10,4) 173.829 estimate D2E/DX2 ! ! D53 D(12,2,10,8) 95.4328 estimate D2E/DX2 ! ! D54 D(12,2,10,14) 139.9503 estimate D2E/DX2 ! ! D55 D(16,2,10,4) -104.8296 estimate D2E/DX2 ! ! D56 D(16,2,10,8) 176.7742 estimate D2E/DX2 ! ! D57 D(16,2,10,14) -138.7083 estimate D2E/DX2 ! ! D58 D(5,2,13,3) 147.0313 estimate D2E/DX2 ! ! D59 D(5,2,13,4) 91.773 estimate D2E/DX2 ! ! D60 D(5,2,13,15) 120.0752 estimate D2E/DX2 ! ! D61 D(9,2,13,3) 172.0296 estimate D2E/DX2 ! ! D62 D(9,2,13,4) 116.7713 estimate D2E/DX2 ! ! D63 D(9,2,13,15) 145.0735 estimate D2E/DX2 ! ! D64 D(12,2,13,3) -161.9136 estimate D2E/DX2 ! ! D65 D(12,2,13,4) 142.8281 estimate D2E/DX2 ! ! D66 D(12,2,13,15) 171.1303 estimate D2E/DX2 ! ! D67 D(13,2,16,1) 55.1436 estimate D2E/DX2 ! ! D68 D(1,4,10,13) -50.5227 estimate D2E/DX2 ! ! D69 D(7,5,10,1) -145.1494 estimate D2E/DX2 ! ! D70 D(7,5,10,4) -171.3702 estimate D2E/DX2 ! ! D71 D(7,5,10,13) -112.4266 estimate D2E/DX2 ! ! D72 D(7,5,10,14) 122.0592 estimate D2E/DX2 ! ! D73 D(11,5,10,1) 177.9755 estimate D2E/DX2 ! ! D74 D(11,5,10,4) 151.7548 estimate D2E/DX2 ! ! D75 D(11,5,10,13) -149.3017 estimate D2E/DX2 ! ! D76 D(11,5,10,14) 85.1842 estimate D2E/DX2 ! ! D77 D(12,5,10,1) -124.2422 estimate D2E/DX2 ! ! D78 D(12,5,10,4) -150.4629 estimate D2E/DX2 ! ! D79 D(12,5,10,13) -91.5194 estimate D2E/DX2 ! ! D80 D(12,5,10,14) 142.9665 estimate D2E/DX2 ! ! D81 D(9,5,12,2) 107.6225 estimate D2E/DX2 ! ! D82 D(5,8,9,10) -107.6282 estimate D2E/DX2 ! ! D83 D(7,9,10,1) 20.0344 estimate D2E/DX2 ! ! D84 D(7,9,10,4) -3.1645 estimate D2E/DX2 ! ! D85 D(7,9,10,13) 85.4152 estimate D2E/DX2 ! ! D86 D(7,9,10,14) -94.5848 estimate D2E/DX2 ! ! D87 D(11,9,10,1) 114.6192 estimate D2E/DX2 ! ! D88 D(11,9,10,4) 91.4203 estimate D2E/DX2 ! ! D89 D(11,9,10,13) -180.0 estimate D2E/DX2 ! ! D90 D(11,9,10,14) 0.0 estimate D2E/DX2 ! ! D91 D(12,9,10,1) -65.3808 estimate D2E/DX2 ! ! D92 D(12,9,10,4) -88.5797 estimate D2E/DX2 ! ! D93 D(12,9,10,13) 0.0 estimate D2E/DX2 ! ! D94 D(12,9,10,14) 180.0 estimate D2E/DX2 ! ! D95 D(5,10,13,3) -32.9645 estimate D2E/DX2 ! ! D96 D(5,10,13,6) 16.4719 estimate D2E/DX2 ! ! D97 D(5,10,13,15) -117.1232 estimate D2E/DX2 ! ! D98 D(5,10,13,16) 62.8768 estimate D2E/DX2 ! ! D99 D(8,10,13,3) -12.1673 estimate D2E/DX2 ! ! D100 D(8,10,13,6) 37.269 estimate D2E/DX2 ! ! D101 D(8,10,13,15) -96.326 estimate D2E/DX2 ! ! D102 D(8,10,13,16) 83.674 estimate D2E/DX2 ! ! D103 D(9,10,13,3) -95.8413 estimate D2E/DX2 ! ! D104 D(9,10,13,6) -46.405 estimate D2E/DX2 ! ! D105 D(9,10,13,15) 180.0 estimate D2E/DX2 ! ! D106 D(9,10,13,16) 0.0 estimate D2E/DX2 ! ! D107 D(14,10,13,3) 84.1587 estimate D2E/DX2 ! ! D108 D(14,10,13,6) 133.595 estimate D2E/DX2 ! ! D109 D(14,10,13,15) 0.0 estimate D2E/DX2 ! ! D110 D(14,10,13,16) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 6 0 -0.348622 -0.704973 2.288356 2 6 0 -1.248968 -0.336736 1.297475 3 1 0 -0.505813 -1.578598 2.889802 4 1 0 0.533426 -0.123295 2.480926 5 6 0 -1.105036 0.780118 0.485078 6 1 0 -2.114870 -0.957479 1.149479 7 1 0 -1.830049 1.021312 -0.267151 8 1 0 -0.260777 1.435986 0.587562 9 6 0 -0.204812 -0.503128 -1.051793 10 6 0 0.662451 -0.994957 -0.085343 11 1 0 0.051851 0.347140 -1.652490 12 1 0 -1.160203 -0.961937 -1.225468 13 6 0 0.391876 -2.089822 0.724673 14 1 0 1.605932 -0.494927 0.044369 15 1 0 1.096457 -2.430646 1.457525 16 1 0 -0.533706 -2.627897 0.639745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388549 0.000000 3 H 1.072226 2.151745 0.000000 4 H 1.073983 2.150126 1.834422 0.000000 5 C 2.455497 1.388549 3.421302 2.735712 0.000000 6 H 2.116704 1.075644 2.450220 3.079300 2.116704 7 H 3.421302 2.151745 4.298778 3.801062 1.072226 8 H 2.735712 2.150126 3.801062 2.578166 1.073983 9 C 3.349332 2.576240 4.096757 3.628963 2.195244 10 C 2.596307 2.449279 3.249149 2.713334 2.569101 11 H 4.098486 3.295772 4.965066 4.187882 2.468817 12 H 3.615474 2.600768 4.212356 4.160415 2.442082 13 C 2.216134 2.468558 2.398954 2.640396 3.245721 14 H 2.983266 3.121819 3.705442 2.687971 3.028087 15 H 2.399267 3.148189 2.311855 2.586160 4.012633 16 H 2.539648 2.488700 2.482854 3.286602 3.459033 6 7 8 9 10 6 H 0.000000 7 H 2.450220 0.000000 8 H 3.079300 1.834422 0.000000 9 C 2.949636 2.362409 2.539839 0.000000 10 C 3.039688 3.211068 2.686007 1.388549 0.000000 11 H 3.774618 2.432123 2.510211 1.072226 2.151745 12 H 2.559644 2.302248 3.137846 1.073983 2.150126 13 C 2.783241 3.949661 3.588325 2.455497 1.388549 14 H 3.908911 3.768553 2.740089 2.116704 1.075644 15 H 3.546510 4.843032 4.189243 3.421302 2.151745 16 H 2.355887 3.977398 4.073372 2.735712 2.150126 11 12 13 14 15 11 H 0.000000 12 H 1.834422 0.000000 13 C 3.421302 2.735712 0.000000 14 H 2.450220 3.079300 2.116704 0.000000 15 H 4.298778 3.801062 1.072226 2.450220 0.000000 16 H 3.801062 2.578166 1.073983 3.079300 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508830 -0.684552 0.278827 2 6 0 0.368320 -1.067934 -0.414226 3 1 0 2.420961 -0.448410 -0.232956 4 1 0 1.509558 -0.613496 1.350457 5 6 0 -0.842363 -1.386566 0.186432 6 1 0 0.426505 -1.121625 -1.486952 7 1 0 -1.695213 -1.677409 -0.394710 8 1 0 -0.959093 -1.350581 1.253446 9 6 0 -1.520176 0.668806 -0.181142 10 6 0 -0.348609 1.124855 0.408366 11 1 0 -2.410296 0.509004 0.394894 12 1 0 -1.567998 0.462603 -1.234058 13 6 0 0.836314 1.352078 -0.278945 14 1 0 -0.359683 1.314593 1.467085 15 1 0 1.715151 1.705191 0.223672 16 1 0 0.906214 1.180009 -1.336748 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4428485 4.2000957 2.5594568 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.8321506161 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757115. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.499406413 A.U. after 14 cycles Convg = 0.6487D-08 -V/T = 2.0083 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18336 -10.17976 -10.17973 -10.17521 -10.17030 Alpha occ. eigenvalues -- -10.16671 -0.81342 -0.74699 -0.69913 -0.63377 Alpha occ. eigenvalues -- -0.55807 -0.55507 -0.47272 -0.45963 -0.44274 Alpha occ. eigenvalues -- -0.41517 -0.38765 -0.36174 -0.36039 -0.35221 Alpha occ. eigenvalues -- -0.35021 -0.21362 -0.18911 Alpha virt. eigenvalues -- -0.00348 0.04227 0.08739 0.09871 0.10699 Alpha virt. eigenvalues -- 0.12315 0.15025 0.16505 0.18721 0.19331 Alpha virt. eigenvalues -- 0.19942 0.20481 0.24413 0.30329 0.33667 Alpha virt. eigenvalues -- 0.35776 0.40121 0.49601 0.51153 0.52437 Alpha virt. eigenvalues -- 0.53275 0.55419 0.58359 0.59134 0.62477 Alpha virt. eigenvalues -- 0.63262 0.65652 0.66390 0.73754 0.74654 Alpha virt. eigenvalues -- 0.76919 0.83517 0.84897 0.87288 0.87690 Alpha virt. eigenvalues -- 0.88103 0.89870 0.91365 0.95255 0.95690 Alpha virt. eigenvalues -- 0.96075 0.99688 1.07718 1.08404 1.12000 Alpha virt. eigenvalues -- 1.15240 1.17352 1.27150 1.34786 1.40085 Alpha virt. eigenvalues -- 1.43165 1.44001 1.62075 1.65559 1.66861 Alpha virt. eigenvalues -- 1.71168 1.76978 1.78332 1.83134 1.91108 Alpha virt. eigenvalues -- 1.98769 1.99408 2.02429 2.02725 2.05323 Alpha virt. eigenvalues -- 2.13357 2.16476 2.20827 2.26385 2.30145 Alpha virt. eigenvalues -- 2.31159 2.35494 2.37647 2.47458 2.51442 Alpha virt. eigenvalues -- 2.55505 2.61357 2.79786 2.82314 2.92706 Alpha virt. eigenvalues -- 2.94310 4.25738 4.26318 4.27804 4.39673 Alpha virt. eigenvalues -- 4.44580 4.47498 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.140138 0.594009 0.366857 0.372501 -0.036317 -0.056620 2 C 0.594009 4.789077 -0.026285 -0.034890 0.599667 0.376734 3 H 0.366857 -0.026285 0.555246 -0.041349 0.005031 -0.006397 4 H 0.372501 -0.034890 -0.041349 0.558420 -0.009773 0.005743 5 C -0.036317 0.599667 0.005031 -0.009773 5.150599 -0.055508 6 H -0.056620 0.376734 -0.006397 0.005743 -0.055508 0.614735 7 H 0.005050 -0.026737 -0.000197 0.000023 0.368570 -0.006424 8 H -0.009699 -0.035957 0.000027 0.005596 0.375720 0.005749 9 C -0.020691 -0.052296 0.000154 0.000707 0.049435 0.001666 10 C -0.053068 -0.085905 0.000085 -0.000777 -0.057358 -0.001593 11 H 0.000071 0.000522 0.000001 -0.000003 -0.002214 0.000083 12 H 0.000723 -0.003627 -0.000001 0.000051 -0.012458 0.001376 13 C 0.044175 -0.062966 -0.003769 -0.006480 -0.028322 0.000058 14 H 0.001254 -0.000789 0.000131 0.001015 0.001888 -0.000007 15 H -0.001376 -0.000810 -0.003991 0.000164 0.000229 0.000296 16 H -0.012096 -0.002304 -0.000074 0.001001 0.000928 0.001553 7 8 9 10 11 12 1 C 0.005050 -0.009699 -0.020691 -0.053068 0.000071 0.000723 2 C -0.026737 -0.035957 -0.052296 -0.085905 0.000522 -0.003627 3 H -0.000197 0.000027 0.000154 0.000085 0.000001 -0.000001 4 H 0.000023 0.005596 0.000707 -0.000777 -0.000003 0.000051 5 C 0.368570 0.375720 0.049435 -0.057358 -0.002214 -0.012458 6 H -0.006424 0.005749 0.001666 -0.001593 0.000083 0.001376 7 H 0.558148 -0.041098 -0.004527 -0.000264 -0.002697 -0.001446 8 H -0.041098 0.563188 -0.008449 -0.001669 -0.000592 0.001273 9 C -0.004527 -0.008449 5.143354 0.593750 0.367032 0.376221 10 C -0.000264 -0.001669 0.593750 4.774923 -0.025631 -0.036365 11 H -0.002697 -0.000592 0.367032 -0.025631 0.555086 -0.041686 12 H -0.001446 0.001273 0.376221 -0.036365 -0.041686 0.566530 13 C 0.000352 0.000712 -0.037779 0.599216 0.005068 -0.009512 14 H 0.000052 0.001015 -0.055247 0.376502 -0.006515 0.005768 15 H -0.000003 0.000007 0.005046 -0.025453 -0.000191 0.000030 16 H -0.000022 0.000070 -0.009437 -0.036980 0.000023 0.005507 13 14 15 16 1 C 0.044175 0.001254 -0.001376 -0.012096 2 C -0.062966 -0.000789 -0.000810 -0.002304 3 H -0.003769 0.000131 -0.003991 -0.000074 4 H -0.006480 0.001015 0.000164 0.001001 5 C -0.028322 0.001888 0.000229 0.000928 6 H 0.000058 -0.000007 0.000296 0.001553 7 H 0.000352 0.000052 -0.000003 -0.000022 8 H 0.000712 0.001015 0.000007 0.000070 9 C -0.037779 -0.055247 0.005046 -0.009437 10 C 0.599216 0.376502 -0.025453 -0.036980 11 H 0.005068 -0.006515 -0.000191 0.000023 12 H -0.009512 0.005768 0.000030 0.005507 13 C 5.164172 -0.055287 0.365178 0.375275 14 H -0.055287 0.615709 -0.006460 0.005756 15 H 0.365178 -0.006460 0.555831 -0.041427 16 H 0.375275 0.005756 -0.041427 0.565179 Mulliken atomic charges: 1 1 C -0.334912 2 C -0.027442 3 H 0.154531 4 H 0.148049 5 C -0.350117 6 H 0.118555 7 H 0.151221 8 H 0.144106 9 C -0.348938 10 C -0.019414 11 H 0.151643 12 H 0.147616 13 C -0.350091 14 H 0.115216 15 H 0.152930 16 H 0.147046 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032332 2 C 0.091113 5 C -0.054789 9 C -0.049679 10 C 0.095802 13 C -0.050115 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 557.3113 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1422 Y= 0.0167 Z= 0.0277 Tot= 0.1459 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6570 YY= -44.3957 ZZ= -35.2406 XY= 2.5699 XZ= -0.1456 YZ= 0.6732 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7741 YY= -5.9646 ZZ= 3.1905 XY= 2.5699 XZ= -0.1456 YZ= 0.6732 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5346 YYY= 0.5229 ZZZ= 0.1519 XYY= 0.3011 XXY= 0.1666 XXZ= 0.2545 XZZ= 0.0016 YZZ= -0.3118 YYZ= 0.8349 XYZ= -0.3859 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -323.0266 YYYY= -359.1129 ZZZZ= -97.6079 XXXY= 10.2583 XXXZ= -2.9373 YYYX= 10.0749 YYYZ= 3.6828 ZZZX= -0.0509 ZZZY= 0.6879 XXYY= -114.1669 XXZZ= -71.1695 YYZZ= -69.8026 XXYZ= 2.7938 YYXZ= 0.9420 ZZXY= 0.9801 N-N= 2.328321506161D+02 E-N=-1.007988909642D+03 KE= 2.325675223918D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017193243 -0.009174983 -0.026098410 2 6 -0.033783039 0.051499692 0.055435873 3 1 -0.005456723 -0.001439812 0.011447621 4 1 0.005275039 0.005871334 0.004384213 5 6 -0.001207058 -0.025445449 -0.001978302 6 1 -0.007408653 -0.005710737 -0.001630824 7 1 -0.010443229 0.008382549 0.001127373 8 1 0.002450291 0.008871474 0.004545021 9 6 0.009473262 0.007637265 0.027003260 10 6 0.028869493 -0.048280384 -0.051064321 11 1 0.004626087 0.002364869 -0.010324241 12 1 -0.002356352 -0.008574905 -0.009145523 13 6 0.012166005 0.027275720 -0.000609204 14 1 0.008255790 0.004852560 0.001692123 15 1 0.009473815 -0.008868936 -0.000797645 16 1 -0.002741484 -0.009260256 -0.003987015 ------------------------------------------------------------------- Cartesian Forces: Max 0.055435873 RMS 0.019045796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015044405 RMS 0.003023565 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02073 0.02163 0.02699 0.03216 0.03618 Eigenvalues --- 0.03917 0.03993 0.04157 0.04431 0.04641 Eigenvalues --- 0.04666 0.04884 0.04955 0.05139 0.05507 Eigenvalues --- 0.05711 0.06068 0.06175 0.06533 0.06892 Eigenvalues --- 0.07603 0.08124 0.08997 0.09518 0.10145 Eigenvalues --- 0.10277 0.24001 0.24652 0.25118 0.25909 Eigenvalues --- 0.26918 0.28354 0.29217 0.29569 0.31234 Eigenvalues --- 0.31353 0.32210 0.32761 0.33130 0.36526 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.12831466D-02 EMin= 2.07346641D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.715 Iteration 1 RMS(Cart)= 0.01129529 RMS(Int)= 0.00026268 Iteration 2 RMS(Cart)= 0.00012618 RMS(Int)= 0.00021942 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021942 Iteration 1 RMS(Cart)= 0.00000873 RMS(Int)= 0.00003755 Iteration 2 RMS(Cart)= 0.00000705 RMS(Int)= 0.00004036 Iteration 3 RMS(Cart)= 0.00000569 RMS(Int)= 0.00004611 Iteration 4 RMS(Cart)= 0.00000459 RMS(Int)= 0.00005230 Iteration 5 RMS(Cart)= 0.00000371 RMS(Int)= 0.00005800 Iteration 6 RMS(Cart)= 0.00000299 RMS(Int)= 0.00006292 Iteration 7 RMS(Cart)= 0.00000241 RMS(Int)= 0.00006706 Iteration 8 RMS(Cart)= 0.00000195 RMS(Int)= 0.00007050 Iteration 9 RMS(Cart)= 0.00000157 RMS(Int)= 0.00007332 Iteration 10 RMS(Cart)= 0.00000127 RMS(Int)= 0.00007563 Iteration 11 RMS(Cart)= 0.00000103 RMS(Int)= 0.00007751 Iteration 12 RMS(Cart)= 0.00000083 RMS(Int)= 0.00007903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62398 -0.00806 0.00000 -0.01003 -0.00959 2.61439 R2 2.02621 0.00464 0.00000 0.01201 0.01202 2.03823 R3 2.02953 0.00702 0.00000 0.01942 0.01956 2.04909 R4 4.90631 0.00400 0.00000 0.05917 0.05890 4.96521 R5 4.18789 0.00036 0.00000 0.00000 0.00004 4.18793 R6 4.53396 0.00636 0.00000 0.04257 0.04243 4.57638 R7 4.79924 -0.00106 0.00000 -0.01258 -0.01291 4.78633 R8 2.62398 -0.00580 0.00000 -0.00783 -0.00765 2.61632 R9 2.03267 0.00486 0.00000 0.01392 0.01396 2.04663 R10 4.86839 0.00426 0.00000 0.05647 0.05611 4.92450 R11 4.62847 0.01504 0.00000 0.13634 0.13585 4.76431 R12 4.91474 0.00455 0.00000 0.06497 0.06476 4.97950 R13 4.66490 0.00541 0.00000 0.07881 0.07858 4.74348 R14 4.70296 0.00505 0.00000 0.07175 0.07165 4.77461 R15 4.53337 0.00571 0.00000 0.03857 0.03834 4.57171 R16 5.12746 0.00285 0.00000 0.04839 0.04813 5.17559 R17 4.98962 -0.00085 0.00000 -0.01738 -0.01770 4.97192 R18 2.02621 0.00381 0.00000 0.01035 0.01035 2.03656 R19 2.02953 0.00547 0.00000 0.01641 0.01637 2.04590 R20 4.14841 0.00090 0.00000 0.00000 0.00003 4.14844 R21 4.85490 0.00531 0.00000 0.07075 0.07039 4.92529 R22 4.66539 0.00542 0.00000 0.03204 0.03195 4.69734 R23 4.61487 0.00058 0.00000 0.00478 0.00457 4.61944 R24 5.25956 0.00829 0.00000 0.08487 0.08455 5.34411 R25 4.46431 0.00627 0.00000 0.04317 0.04320 4.50751 R26 4.79960 -0.00011 0.00000 -0.00463 -0.00484 4.79476 R27 5.07582 0.00463 0.00000 0.06952 0.06920 5.14502 R28 2.62398 -0.00587 0.00000 -0.00653 -0.00609 2.61789 R29 2.02621 0.00445 0.00000 0.01237 0.01239 2.03860 R30 2.02953 0.00529 0.00000 0.01705 0.01703 2.04656 R31 2.62398 -0.00616 0.00000 -0.00789 -0.00765 2.61632 R32 2.03267 0.00970 0.00000 0.01794 0.01794 2.05061 R33 2.02621 0.00407 0.00000 0.01052 0.01052 2.03674 R34 2.02953 0.00604 0.00000 0.01865 0.01855 2.04809 A1 2.11917 0.00026 0.00000 0.01090 0.01039 2.12956 A2 2.11396 0.00183 0.00000 0.00190 0.00171 2.11567 A3 1.91152 0.00411 0.00000 0.03417 0.03424 1.94576 A4 2.05005 -0.00209 0.00000 -0.01280 -0.01287 2.03718 A5 2.07023 -0.00008 0.00000 0.00889 0.00869 2.07891 A6 1.26245 0.00129 0.00000 0.01489 0.01463 1.27707 A7 1.30417 0.00057 0.00000 0.01228 0.01217 1.31635 A8 1.52776 -0.00346 0.00000 -0.01629 -0.01626 1.51150 A9 2.19732 -0.00156 0.00000 -0.01128 -0.01141 2.18591 A10 0.88733 -0.00159 0.00000 -0.00783 -0.00777 0.87956 A11 0.86363 0.00024 0.00000 -0.00178 -0.00187 0.86176 A12 0.75906 0.00109 0.00000 0.00085 0.00073 0.75979 A13 2.16954 -0.00078 0.00000 0.00728 0.00615 2.17569 A14 2.05682 -0.00024 0.00000 -0.00569 -0.00615 2.05067 A15 1.95068 -0.00461 0.00000 -0.03313 -0.03312 1.91755 A16 2.22229 -0.00396 0.00000 -0.03771 -0.03761 2.18467 A17 2.05682 0.00102 0.00000 -0.00159 -0.00187 2.05496 A18 1.94609 -0.00485 0.00000 -0.03229 -0.03212 1.91397 A19 2.16045 -0.00379 0.00000 -0.03246 -0.03236 2.12809 A20 1.73507 0.00082 0.00000 0.00137 0.00128 1.73635 A21 1.97737 -0.00081 0.00000 -0.01174 -0.01153 1.96584 A22 1.32356 0.00024 0.00000 0.00341 0.00329 1.32686 A23 1.22783 -0.00024 0.00000 0.00624 0.00610 1.23393 A24 1.01589 -0.00424 0.00000 -0.01769 -0.01753 0.99836 A25 1.14071 -0.00281 0.00000 -0.01438 -0.01429 1.12642 A26 0.87770 -0.00138 0.00000 -0.01492 -0.01465 0.86304 A27 0.90089 -0.00147 0.00000 -0.01820 -0.01784 0.88305 A28 1.13900 -0.00305 0.00000 -0.01488 -0.01469 1.12431 A29 1.06158 -0.00264 0.00000 -0.01070 -0.01062 1.05096 A30 2.11917 0.00012 0.00000 0.00564 0.00503 2.12420 A31 2.11396 0.00170 0.00000 0.00311 0.00291 2.11687 A32 1.99773 0.00347 0.00000 0.02681 0.02677 2.02450 A33 2.05005 -0.00183 0.00000 -0.00874 -0.00891 2.04114 A34 2.05426 0.00018 0.00000 0.01067 0.01063 2.06490 A35 1.31696 0.00147 0.00000 0.01670 0.01660 1.33356 A36 1.21727 0.00096 0.00000 0.01549 0.01548 1.23274 A37 1.39119 -0.00256 0.00000 -0.00688 -0.00689 1.38429 A38 2.11792 -0.00120 0.00000 -0.00514 -0.00526 2.11266 A39 0.88175 -0.00159 0.00000 -0.00843 -0.00838 0.87337 A40 0.88556 -0.00023 0.00000 -0.00434 -0.00436 0.88120 A41 0.76557 0.00095 0.00000 -0.00033 -0.00042 0.76515 A42 0.89773 -0.00151 0.00000 -0.00869 -0.00867 0.88906 A43 0.86737 -0.00013 0.00000 -0.00286 -0.00289 0.86448 A44 2.16118 -0.00039 0.00000 0.00612 0.00598 2.16716 A45 0.76381 0.00099 0.00000 0.00078 0.00066 0.76447 A46 2.01206 0.00380 0.00000 0.03170 0.03163 2.04368 A47 1.40914 0.00083 0.00000 0.01120 0.01105 1.42019 A48 1.28428 -0.00186 0.00000 -0.00254 -0.00256 1.28172 A49 1.32992 0.00027 0.00000 0.01085 0.01077 1.34069 A50 1.99428 -0.00029 0.00000 0.00186 0.00169 1.99597 A51 2.11917 -0.00058 0.00000 0.00414 0.00354 2.12272 A52 2.11396 0.00239 0.00000 0.00772 0.00730 2.12127 A53 2.05005 -0.00181 0.00000 -0.01187 -0.01210 2.03794 A54 0.99073 -0.00410 0.00000 -0.01596 -0.01585 0.97487 A55 1.08831 -0.00267 0.00000 -0.01247 -0.01234 1.07597 A56 1.93216 -0.00525 0.00000 -0.03523 -0.03518 1.89697 A57 1.75118 0.00195 0.00000 0.00794 0.00784 1.75902 A58 0.85340 -0.00125 0.00000 -0.01313 -0.01290 0.84050 A59 0.85939 -0.00137 0.00000 -0.01579 -0.01548 0.84391 A60 2.08461 -0.00006 0.00000 -0.00704 -0.00693 2.07768 A61 1.08753 -0.00257 0.00000 -0.01143 -0.01135 1.07617 A62 0.99556 -0.00234 0.00000 -0.00804 -0.00798 0.98758 A63 2.11157 -0.00387 0.00000 -0.03405 -0.03399 2.07759 A64 1.34726 0.00072 0.00000 0.00788 0.00774 1.35500 A65 1.85585 -0.00451 0.00000 -0.02637 -0.02633 1.82953 A66 1.82914 0.00132 0.00000 0.00433 0.00419 1.83333 A67 2.09497 -0.00352 0.00000 -0.02973 -0.02962 2.06535 A68 1.42079 0.00063 0.00000 0.00687 0.00668 1.42747 A69 2.16954 -0.00192 0.00000 0.00340 0.00227 2.17181 A70 2.05682 0.00092 0.00000 -0.00045 -0.00063 2.05619 A71 2.05682 0.00100 0.00000 -0.00295 -0.00311 2.05371 A72 0.84615 -0.00212 0.00000 -0.01383 -0.01390 0.83225 A73 0.91538 -0.00195 0.00000 -0.00965 -0.00955 0.90583 A74 0.86633 -0.00020 0.00000 -0.00232 -0.00239 0.86394 A75 2.09894 -0.00017 0.00000 0.00954 0.00937 2.10830 A76 0.73925 0.00154 0.00000 0.00277 0.00269 0.74195 A77 0.97462 -0.00238 0.00000 -0.01204 -0.01195 0.96268 A78 2.01682 0.00363 0.00000 0.02753 0.02753 2.04435 A79 1.26271 0.00162 0.00000 0.01679 0.01657 1.27928 A80 1.42593 -0.00309 0.00000 -0.01302 -0.01295 1.41298 A81 1.20655 0.00028 0.00000 -0.00526 -0.00528 1.20126 A82 1.31491 0.00103 0.00000 0.01482 0.01470 1.32961 A83 2.06229 -0.00068 0.00000 -0.00546 -0.00553 2.05676 A84 1.51451 0.00475 0.00000 0.02014 0.02008 1.53459 A85 2.23552 -0.00084 0.00000 0.00436 0.00422 2.23973 A86 0.97604 -0.00095 0.00000 0.00205 0.00203 0.97808 A87 2.11917 -0.00028 0.00000 0.00888 0.00842 2.12760 A88 2.11396 0.00262 0.00000 0.00426 0.00396 2.11793 A89 2.05005 -0.00234 0.00000 -0.01314 -0.01318 2.03687 D1 -3.14159 0.00201 0.00000 0.01739 0.01750 -3.12409 D2 0.00000 -0.00449 0.00000 -0.04967 -0.04979 -0.04979 D3 -1.99334 -0.00191 0.00000 -0.02250 -0.02311 -2.01645 D4 -1.62562 -0.00237 0.00000 -0.02833 -0.02865 -1.65426 D5 0.00000 0.00518 0.00000 0.06058 0.06116 0.06116 D6 3.14159 -0.00132 0.00000 -0.00649 -0.00613 3.13546 D7 1.14825 0.00126 0.00000 0.02069 0.02054 1.16880 D8 1.51598 0.00081 0.00000 0.01485 0.01501 1.53099 D9 -1.73224 0.00593 0.00000 0.05727 0.05778 -1.67445 D10 1.40936 -0.00057 0.00000 -0.00979 -0.00951 1.39985 D11 -0.58398 0.00201 0.00000 0.01738 0.01716 -0.56682 D12 -0.21626 0.00156 0.00000 0.01155 0.01163 -0.20463 D13 2.52735 0.00139 0.00000 0.00863 0.00890 2.53625 D14 2.98980 0.00281 0.00000 0.00866 0.00898 2.99878 D15 2.10504 0.00184 0.00000 0.02095 0.02100 2.12604 D16 -1.99288 0.00150 0.00000 0.00786 0.00794 -1.98493 D17 3.00043 0.00115 0.00000 0.00717 0.00731 3.00774 D18 -2.82030 0.00257 0.00000 0.00720 0.00739 -2.81292 D19 2.57812 0.00159 0.00000 0.01949 0.01941 2.59753 D20 -1.51979 0.00126 0.00000 0.00640 0.00635 -1.51344 D21 1.99387 -0.00105 0.00000 0.00136 0.00164 1.99551 D22 2.45632 0.00037 0.00000 0.00139 0.00172 2.45804 D23 1.57156 -0.00060 0.00000 0.01368 0.01374 1.58530 D24 -2.52635 -0.00094 0.00000 0.00059 0.00068 -2.52567 D25 3.14159 -0.00198 0.00000 -0.01832 -0.01857 3.12302 D26 0.00000 -0.00567 0.00000 -0.06697 -0.06746 -0.06746 D27 1.61621 -0.00591 0.00000 -0.05740 -0.05790 1.55831 D28 0.00000 0.00451 0.00000 0.04874 0.04887 0.04887 D29 -3.14159 0.00083 0.00000 0.00010 -0.00001 3.14158 D30 -1.52539 0.00058 0.00000 0.00966 0.00955 -1.51584 D31 1.89820 0.00249 0.00000 0.02945 0.02982 1.92802 D32 -1.24339 -0.00120 0.00000 -0.01920 -0.01907 -1.26246 D33 0.37281 -0.00144 0.00000 -0.00963 -0.00951 0.36330 D34 1.46646 0.00308 0.00000 0.04084 0.04067 1.50713 D35 -1.67513 -0.00061 0.00000 -0.00781 -0.00822 -1.68335 D36 -0.05892 -0.00085 0.00000 0.00176 0.00134 -0.05758 D37 -2.57154 -0.00236 0.00000 -0.02422 -0.02408 -2.59562 D38 -1.56516 -0.00019 0.00000 -0.01765 -0.01765 -1.58281 D39 -1.89868 -0.00264 0.00000 -0.02792 -0.02791 -1.92659 D40 1.52699 -0.00035 0.00000 -0.00229 -0.00229 1.52471 D41 2.53338 0.00183 0.00000 0.00428 0.00415 2.53752 D42 2.19986 -0.00063 0.00000 -0.00599 -0.00612 2.19374 D43 3.10634 -0.00086 0.00000 -0.00228 -0.00233 3.10401 D44 -2.17046 0.00131 0.00000 0.00429 0.00410 -2.16636 D45 -2.50398 -0.00114 0.00000 -0.00598 -0.00616 -2.51014 D46 2.62983 -0.00230 0.00000 -0.00177 -0.00190 2.62793 D47 -2.64697 -0.00012 0.00000 0.00480 0.00454 -2.64243 D48 -2.98049 -0.00258 0.00000 -0.00547 -0.00573 -2.98622 D49 -2.45947 -0.00027 0.00000 0.00692 0.00689 -2.45258 D50 2.45545 0.00139 0.00000 -0.00148 -0.00149 2.45395 D51 -3.05076 0.00055 0.00000 -0.00067 -0.00068 -3.05144 D52 3.03389 -0.00005 0.00000 0.00293 0.00295 3.03684 D53 1.66562 0.00160 0.00000 -0.00547 -0.00543 1.66018 D54 2.44259 0.00077 0.00000 -0.00466 -0.00462 2.43798 D55 -1.82962 -0.00192 0.00000 0.01042 0.01043 -1.81919 D56 3.08529 -0.00027 0.00000 0.00202 0.00205 3.08734 D57 -2.42092 -0.00111 0.00000 0.00284 0.00287 -2.41805 D58 2.56618 0.00235 0.00000 0.01831 0.01835 2.58453 D59 1.60174 -0.00079 0.00000 0.00891 0.00906 1.61080 D60 2.09571 0.00232 0.00000 0.02089 0.02095 2.11666 D61 3.00248 0.00145 0.00000 0.00685 0.00702 3.00950 D62 2.03804 -0.00169 0.00000 -0.00256 -0.00228 2.03577 D63 2.53201 0.00143 0.00000 0.00942 0.00962 2.54163 D64 -2.82593 0.00282 0.00000 0.00787 0.00809 -2.81783 D65 2.49282 -0.00032 0.00000 -0.00153 -0.00121 2.49162 D66 2.98679 0.00280 0.00000 0.01045 0.01069 2.99748 D67 0.96244 0.00056 0.00000 -0.00012 0.00009 0.96252 D68 -0.88179 -0.00068 0.00000 -0.00553 -0.00568 -0.88746 D69 -2.53334 -0.00059 0.00000 -0.00116 -0.00126 -2.53459 D70 -2.99097 -0.00250 0.00000 -0.00341 -0.00358 -2.99456 D71 -1.96221 -0.00167 0.00000 -0.01949 -0.01955 -1.98176 D72 2.13034 -0.00117 0.00000 -0.00433 -0.00442 2.12592 D73 3.10626 -0.00054 0.00000 -0.00182 -0.00182 3.10444 D74 2.64862 -0.00245 0.00000 -0.00408 -0.00414 2.64448 D75 -2.60581 -0.00162 0.00000 -0.02015 -0.02011 -2.62591 D76 1.48674 -0.00112 0.00000 -0.00500 -0.00497 1.48177 D77 -2.16844 0.00158 0.00000 0.00348 0.00339 -2.16504 D78 -2.62607 -0.00033 0.00000 0.00122 0.00107 -2.62501 D79 -1.59731 0.00050 0.00000 -0.01485 -0.01490 -1.61222 D80 2.49524 0.00101 0.00000 0.00030 0.00023 2.49547 D81 1.87837 0.00043 0.00000 0.00484 0.00460 1.88297 D82 -1.87847 -0.00094 0.00000 -0.00793 -0.00777 -1.88624 D83 0.34967 -0.00075 0.00000 -0.01043 -0.01021 0.33946 D84 -0.05523 -0.00056 0.00000 -0.00258 -0.00279 -0.05802 D85 1.49078 -0.00533 0.00000 -0.05352 -0.05379 1.43698 D86 -1.65082 0.00005 0.00000 0.00605 0.00606 -1.64476 D87 2.00048 0.00249 0.00000 0.02673 0.02714 2.02762 D88 1.59559 0.00268 0.00000 0.03458 0.03456 1.63014 D89 -3.14159 -0.00209 0.00000 -0.01635 -0.01645 3.12514 D90 0.00000 0.00329 0.00000 0.04322 0.04340 0.04340 D91 -1.14111 -0.00161 0.00000 -0.02856 -0.02847 -1.16958 D92 -1.54601 -0.00142 0.00000 -0.02071 -0.02106 -1.56706 D93 0.00000 -0.00619 0.00000 -0.07165 -0.07206 -0.07206 D94 3.14159 -0.00081 0.00000 -0.01208 -0.01221 3.12938 D95 -0.57534 0.00154 0.00000 0.01631 0.01627 -0.55907 D96 0.28749 0.00013 0.00000 0.00209 0.00215 0.28964 D97 -2.04418 -0.00241 0.00000 -0.02385 -0.02423 -2.06842 D98 1.09741 0.00137 0.00000 0.01991 0.01990 1.11730 D99 -0.21236 0.00112 0.00000 0.01114 0.01133 -0.20103 D100 0.65047 -0.00029 0.00000 -0.00308 -0.00278 0.64768 D101 -1.68121 -0.00283 0.00000 -0.02902 -0.02917 -1.71038 D102 1.46039 0.00094 0.00000 0.01474 0.01496 1.47535 D103 -1.67275 0.00587 0.00000 0.06004 0.06037 -1.61238 D104 -0.80992 0.00445 0.00000 0.04582 0.04625 -0.76367 D105 3.14159 0.00191 0.00000 0.01988 0.01986 -3.12173 D106 0.00000 0.00569 0.00000 0.06364 0.06399 0.06399 D107 1.46885 0.00049 0.00000 0.00047 0.00060 1.46944 D108 2.33167 -0.00093 0.00000 -0.01375 -0.01352 2.31815 D109 0.00000 -0.00346 0.00000 -0.03969 -0.03991 -0.03991 D110 -3.14159 0.00031 0.00000 0.00407 0.00422 -3.13737 Item Value Threshold Converged? Maximum Force 0.014831 0.000450 NO RMS Force 0.003033 0.000300 NO Maximum Displacement 0.058106 0.001800 NO RMS Displacement 0.011280 0.001200 NO Predicted change in Energy=-1.137970D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362055 -0.709567 2.283646 2 6 0 -1.273616 -0.316556 1.320005 3 1 0 -0.521715 -1.579652 2.900739 4 1 0 0.532581 -0.129462 2.480833 5 6 0 -1.115124 0.776887 0.485680 6 1 0 -2.143335 -0.944035 1.168966 7 1 0 -1.849274 1.030431 -0.261435 8 1 0 -0.267013 1.442312 0.585858 9 6 0 -0.195931 -0.499634 -1.045576 10 6 0 0.684660 -1.012620 -0.107204 11 1 0 0.063291 0.347958 -1.660525 12 1 0 -1.157460 -0.961709 -1.232191 13 6 0 0.406165 -2.084087 0.724200 14 1 0 1.636681 -0.508287 0.022528 15 1 0 1.116164 -2.438805 1.453390 16 1 0 -0.524882 -2.633013 0.643832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383476 0.000000 3 H 1.078584 2.158585 0.000000 4 H 1.084332 2.155197 1.841443 0.000000 5 C 2.451396 1.384498 3.426065 2.741721 0.000000 6 H 2.114343 1.083030 2.456155 3.089506 2.117941 7 H 3.422988 2.155622 4.309790 3.812953 1.077701 8 H 2.742644 2.155420 3.815208 2.588581 1.082644 9 C 3.339968 2.605934 4.104385 3.619850 2.195259 10 C 2.627474 2.521166 3.290075 2.738802 2.606351 11 H 4.105577 3.333535 4.986286 4.195118 2.485726 12 H 3.613497 2.635037 4.226954 4.163583 2.444502 13 C 2.216155 2.510142 2.419244 2.631027 3.249059 14 H 3.024584 3.192183 3.753744 2.721362 3.072232 15 H 2.421718 3.198872 2.348534 2.594085 4.031846 16 H 2.532814 2.526616 2.490625 3.280331 3.464219 6 7 8 9 10 6 H 0.000000 7 H 2.455817 0.000000 8 H 3.091157 1.841494 0.000000 9 C 2.982293 2.385271 2.537279 0.000000 10 C 3.103365 3.258629 2.722629 1.385329 0.000000 11 H 3.813721 2.465994 2.520506 1.078782 2.156404 12 H 2.595731 2.321550 3.142852 1.082994 2.159073 13 C 2.827983 3.969723 3.592742 2.450534 1.384498 14 H 3.974005 3.821016 2.783205 2.121175 1.085138 15 H 3.597161 4.875453 4.210565 3.424443 2.157697 16 H 2.397458 3.999293 4.083887 2.741097 2.157017 11 12 13 14 15 11 H 0.000000 12 H 1.840905 0.000000 13 C 3.423349 2.744471 0.000000 14 H 2.457922 3.096310 2.118881 0.000000 15 H 4.309416 3.816219 1.077795 2.458700 0.000000 16 H 3.813423 2.590922 1.083802 3.093999 1.840144 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538745 -0.600508 0.282525 2 6 0 0.437810 -1.089912 -0.397499 3 1 0 2.452068 -0.333236 -0.225168 4 1 0 1.535494 -0.505279 1.362663 5 6 0 -0.766115 -1.430764 0.195139 6 1 0 0.504498 -1.154003 -1.476572 7 1 0 -1.600046 -1.792520 -0.383766 8 1 0 -0.896294 -1.387547 1.269059 9 6 0 -1.548303 0.584193 -0.188647 10 6 0 -0.421848 1.145359 0.390428 11 1 0 -2.443217 0.394299 0.383053 12 1 0 -1.589918 0.362215 -1.247831 13 6 0 0.761747 1.396583 -0.282494 14 1 0 -0.450138 1.353360 1.455069 15 1 0 1.620400 1.818850 0.213538 16 1 0 0.854933 1.214150 -1.346759 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4163031 4.1447000 2.5257366 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8239388996 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757261. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.513012531 A.U. after 12 cycles Convg = 0.5759D-08 -V/T = 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005701347 -0.009604844 -0.018726811 2 6 -0.033576194 0.038590513 0.044796697 3 1 -0.005168230 0.001872907 0.008134785 4 1 -0.000765765 0.002355360 0.002811120 5 6 0.003309304 -0.017154571 -0.007413290 6 1 -0.004180393 -0.002089858 -0.000380164 7 1 -0.007669402 0.006955264 0.003662362 8 1 -0.002075754 0.004879801 0.004216931 9 6 0.001080405 0.009844159 0.020044243 10 6 0.029912657 -0.036674992 -0.041125782 11 1 0.003689946 -0.001018107 -0.007192401 12 1 0.003247776 -0.006086516 -0.007086186 13 6 0.005283011 0.018715836 0.005310533 14 1 0.002813990 0.001498250 0.000230046 15 1 0.007069805 -0.006882981 -0.003386525 16 1 0.002730191 -0.005200222 -0.003895559 ------------------------------------------------------------------- Cartesian Forces: Max 0.044796697 RMS 0.015088764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012241043 RMS 0.002180142 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.36D-02 DEPred=-1.14D-02 R= 1.20D+00 SS= 1.41D+00 RLast= 3.86D-01 DXNew= 5.0454D-01 1.1582D+00 Trust test= 1.20D+00 RLast= 3.86D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.598 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.02152052 RMS(Int)= 0.00258082 Iteration 2 RMS(Cart)= 0.00136188 RMS(Int)= 0.00126538 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00126537 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126537 Iteration 1 RMS(Cart)= 0.00005323 RMS(Int)= 0.00022270 Iteration 2 RMS(Cart)= 0.00004290 RMS(Int)= 0.00023946 Iteration 3 RMS(Cart)= 0.00003458 RMS(Int)= 0.00027362 Iteration 4 RMS(Cart)= 0.00002787 RMS(Int)= 0.00031037 Iteration 5 RMS(Cart)= 0.00002247 RMS(Int)= 0.00034409 Iteration 6 RMS(Cart)= 0.00001811 RMS(Int)= 0.00037322 Iteration 7 RMS(Cart)= 0.00001460 RMS(Int)= 0.00039768 Iteration 8 RMS(Cart)= 0.00001177 RMS(Int)= 0.00041793 Iteration 9 RMS(Cart)= 0.00000949 RMS(Int)= 0.00043454 Iteration 10 RMS(Cart)= 0.00000765 RMS(Int)= 0.00044811 Iteration 11 RMS(Cart)= 0.00000617 RMS(Int)= 0.00045915 Iteration 12 RMS(Cart)= 0.00000497 RMS(Int)= 0.00046811 Iteration 13 RMS(Cart)= 0.00000401 RMS(Int)= 0.00047538 Iteration 14 RMS(Cart)= 0.00000323 RMS(Int)= 0.00048126 Iteration 15 RMS(Cart)= 0.00000261 RMS(Int)= 0.00048602 Iteration 16 RMS(Cart)= 0.00000210 RMS(Int)= 0.00048986 Iteration 17 RMS(Cart)= 0.00000170 RMS(Int)= 0.00049297 Iteration 18 RMS(Cart)= 0.00000137 RMS(Int)= 0.00049548 Iteration 19 RMS(Cart)= 0.00000110 RMS(Int)= 0.00049750 Iteration 20 RMS(Cart)= 0.00000089 RMS(Int)= 0.00049914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61439 -0.00455 -0.01917 0.00000 -0.01624 2.59815 R2 2.03823 0.00172 0.02403 0.00000 0.02425 2.06248 R3 2.04909 0.00215 0.03911 0.00000 0.03989 2.08898 R4 4.96521 0.00384 0.11779 0.00000 0.11608 5.08128 R5 4.18793 0.00050 0.00008 0.00000 0.00000 4.18793 R6 4.57638 0.00474 0.08486 0.00000 0.08364 4.66002 R7 4.78633 -0.00128 -0.02583 0.00000 -0.02774 4.75859 R8 2.61632 -0.00311 -0.01531 0.00000 -0.01402 2.60230 R9 2.04663 0.00151 0.02791 0.00000 0.02818 2.07481 R10 4.92450 0.00397 0.11223 0.00000 0.11010 5.03460 R11 4.76431 0.01224 0.27169 0.00000 0.26903 5.03334 R12 4.97950 0.00358 0.12951 0.00000 0.12826 5.10776 R13 4.74348 0.00499 0.15716 0.00000 0.15560 4.89908 R14 4.77461 0.00390 0.14330 0.00000 0.14265 4.91727 R15 4.57171 0.00408 0.07669 0.00000 0.07495 4.64666 R16 5.17559 0.00215 0.09626 0.00000 0.09471 5.27029 R17 4.97192 -0.00154 -0.03541 0.00000 -0.03742 4.93451 R18 2.03656 0.00157 0.02070 0.00000 0.02076 2.05732 R19 2.04590 0.00151 0.03273 0.00000 0.03251 2.07841 R20 4.14844 0.00073 0.00006 0.00000 0.00000 4.14844 R21 4.92529 0.00492 0.14078 0.00000 0.13873 5.06402 R22 4.69734 0.00354 0.06391 0.00000 0.06324 4.76058 R23 4.61944 0.00016 0.00914 0.00000 0.00794 4.62738 R24 5.34411 0.00627 0.16910 0.00000 0.16706 5.51117 R25 4.50751 0.00470 0.08640 0.00000 0.08634 4.59385 R26 4.79476 -0.00052 -0.00967 0.00000 -0.01091 4.78385 R27 5.14502 0.00377 0.13841 0.00000 0.13667 5.28169 R28 2.61789 -0.00329 -0.01217 0.00000 -0.00931 2.60858 R29 2.03860 0.00173 0.02478 0.00000 0.02499 2.06359 R30 2.04656 0.00103 0.03406 0.00000 0.03401 2.08058 R31 2.61632 -0.00362 -0.01531 0.00000 -0.01359 2.60274 R32 2.05061 0.00319 0.03588 0.00000 0.03588 2.08650 R33 2.03674 0.00179 0.02105 0.00000 0.02125 2.05798 R34 2.04809 0.00153 0.03711 0.00000 0.03663 2.08472 A1 2.12956 -0.00014 0.02077 0.00000 0.01744 2.14700 A2 2.11567 0.00095 0.00342 0.00000 0.00225 2.11792 A3 1.94576 0.00288 0.06848 0.00000 0.06895 2.01471 A4 2.03718 -0.00092 -0.02574 0.00000 -0.02601 2.01117 A5 2.07891 0.00021 0.01738 0.00000 0.01619 2.09510 A6 1.27707 0.00138 0.02926 0.00000 0.02766 1.30474 A7 1.31635 0.00099 0.02434 0.00000 0.02362 1.33996 A8 1.51150 -0.00190 -0.03252 0.00000 -0.03222 1.47928 A9 2.18591 -0.00139 -0.02282 0.00000 -0.02343 2.16248 A10 0.87956 -0.00136 -0.01554 0.00000 -0.01511 0.86445 A11 0.86176 -0.00040 -0.00375 0.00000 -0.00421 0.85756 A12 0.75979 0.00018 0.00146 0.00000 0.00086 0.76065 A13 2.17569 -0.00086 0.01230 0.00000 0.00514 2.18083 A14 2.05067 -0.00009 -0.01230 0.00000 -0.01481 2.03586 A15 1.91755 -0.00360 -0.06625 0.00000 -0.06636 1.85120 A16 2.18467 -0.00372 -0.07523 0.00000 -0.07479 2.10988 A17 2.05496 0.00066 -0.00374 0.00000 -0.00542 2.04953 A18 1.91397 -0.00368 -0.06424 0.00000 -0.06337 1.85060 A19 2.12809 -0.00341 -0.06473 0.00000 -0.06421 2.06388 A20 1.73635 0.00064 0.00257 0.00000 0.00202 1.73837 A21 1.96584 -0.00046 -0.02306 0.00000 -0.02191 1.94393 A22 1.32686 0.00078 0.00659 0.00000 0.00590 1.33275 A23 1.23393 0.00061 0.01220 0.00000 0.01137 1.24530 A24 0.99836 -0.00291 -0.03506 0.00000 -0.03407 0.96428 A25 1.12642 -0.00239 -0.02859 0.00000 -0.02804 1.09838 A26 0.86304 -0.00161 -0.02931 0.00000 -0.02779 0.83525 A27 0.88305 -0.00171 -0.03568 0.00000 -0.03364 0.84941 A28 1.12431 -0.00257 -0.02939 0.00000 -0.02827 1.09604 A29 1.05096 -0.00223 -0.02124 0.00000 -0.02074 1.03022 A30 2.12420 -0.00016 0.01005 0.00000 0.00627 2.13047 A31 2.11687 0.00075 0.00581 0.00000 0.00460 2.12147 A32 2.02450 0.00235 0.05354 0.00000 0.05340 2.07790 A33 2.04114 -0.00074 -0.01781 0.00000 -0.01869 2.02245 A34 2.06490 0.00048 0.02127 0.00000 0.02111 2.08601 A35 1.33356 0.00149 0.03321 0.00000 0.03267 1.36623 A36 1.23274 0.00149 0.03095 0.00000 0.03089 1.26363 A37 1.38429 -0.00110 -0.01379 0.00000 -0.01380 1.37049 A38 2.11266 -0.00096 -0.01051 0.00000 -0.01107 2.10159 A39 0.87337 -0.00134 -0.01676 0.00000 -0.01641 0.85696 A40 0.88120 -0.00078 -0.00872 0.00000 -0.00880 0.87240 A41 0.76515 0.00004 -0.00085 0.00000 -0.00131 0.76384 A42 0.88906 -0.00126 -0.01734 0.00000 -0.01720 0.87186 A43 0.86448 -0.00051 -0.00579 0.00000 -0.00593 0.85855 A44 2.16716 -0.00003 0.01197 0.00000 0.01123 2.17839 A45 0.76447 0.00015 0.00131 0.00000 0.00062 0.76509 A46 2.04368 0.00272 0.06325 0.00000 0.06289 2.10657 A47 1.42019 0.00090 0.02210 0.00000 0.02127 1.44146 A48 1.28172 -0.00052 -0.00513 0.00000 -0.00517 1.27655 A49 1.34069 0.00077 0.02153 0.00000 0.02103 1.36172 A50 1.99597 -0.00016 0.00338 0.00000 0.00247 1.99844 A51 2.12272 -0.00061 0.00709 0.00000 0.00339 2.12610 A52 2.12127 0.00109 0.01461 0.00000 0.01205 2.13331 A53 2.03794 -0.00066 -0.02421 0.00000 -0.02548 2.01246 A54 0.97487 -0.00273 -0.03171 0.00000 -0.03108 0.94380 A55 1.07597 -0.00215 -0.02469 0.00000 -0.02398 1.05199 A56 1.89697 -0.00393 -0.07037 0.00000 -0.07015 1.82683 A57 1.75902 0.00144 0.01567 0.00000 0.01503 1.77405 A58 0.84050 -0.00138 -0.02579 0.00000 -0.02449 0.81601 A59 0.84391 -0.00146 -0.03096 0.00000 -0.02921 0.81470 A60 2.07768 0.00010 -0.01386 0.00000 -0.01328 2.06440 A61 1.07617 -0.00204 -0.02271 0.00000 -0.02227 1.05391 A62 0.98758 -0.00180 -0.01595 0.00000 -0.01560 0.97198 A63 2.07759 -0.00337 -0.06797 0.00000 -0.06772 2.00987 A64 1.35500 0.00120 0.01549 0.00000 0.01469 1.36969 A65 1.82953 -0.00333 -0.05266 0.00000 -0.05257 1.77696 A66 1.83333 0.00100 0.00837 0.00000 0.00756 1.84089 A67 2.06535 -0.00313 -0.05925 0.00000 -0.05884 2.00651 A68 1.42747 0.00104 0.01336 0.00000 0.01229 1.43976 A69 2.17181 -0.00160 0.00453 0.00000 -0.00246 2.16935 A70 2.05619 0.00065 -0.00127 0.00000 -0.00235 2.05384 A71 2.05371 0.00074 -0.00622 0.00000 -0.00717 2.04654 A72 0.83225 -0.00168 -0.02779 0.00000 -0.02806 0.80420 A73 0.90583 -0.00163 -0.01910 0.00000 -0.01845 0.88738 A74 0.86394 -0.00054 -0.00479 0.00000 -0.00514 0.85879 A75 2.10830 0.00023 0.01873 0.00000 0.01773 2.12603 A76 0.74195 0.00044 0.00538 0.00000 0.00497 0.74692 A77 0.96268 -0.00191 -0.02390 0.00000 -0.02328 0.93940 A78 2.04435 0.00243 0.05505 0.00000 0.05514 2.09948 A79 1.27928 0.00167 0.03314 0.00000 0.03181 1.31109 A80 1.41298 -0.00153 -0.02591 0.00000 -0.02543 1.38755 A81 1.20126 -0.00062 -0.01057 0.00000 -0.01063 1.19064 A82 1.32961 0.00127 0.02940 0.00000 0.02865 1.35826 A83 2.05676 -0.00067 -0.01107 0.00000 -0.01138 2.04537 A84 1.53459 0.00326 0.04015 0.00000 0.03990 1.57449 A85 2.23973 -0.00030 0.00843 0.00000 0.00762 2.24736 A86 0.97808 -0.00029 0.00406 0.00000 0.00401 0.98208 A87 2.12760 -0.00045 0.01685 0.00000 0.01397 2.14157 A88 2.11793 0.00131 0.00793 0.00000 0.00613 2.12405 A89 2.03687 -0.00099 -0.02635 0.00000 -0.02648 2.01039 D1 -3.12409 0.00143 0.03501 0.00000 0.03521 -3.08888 D2 -0.04979 -0.00380 -0.09958 0.00000 -0.10016 -0.14994 D3 -2.01645 -0.00199 -0.04623 0.00000 -0.04982 -2.06627 D4 -1.65426 -0.00275 -0.05729 0.00000 -0.05921 -1.71347 D5 0.06116 0.00477 0.12232 0.00000 0.12538 0.18655 D6 3.13546 -0.00047 -0.01226 0.00000 -0.00998 3.12548 D7 1.16880 0.00134 0.04109 0.00000 0.04036 1.20915 D8 1.53099 0.00059 0.03002 0.00000 0.03096 1.56195 D9 -1.67445 0.00475 0.11557 0.00000 0.11815 -1.55630 D10 1.39985 -0.00048 -0.01902 0.00000 -0.01721 1.38264 D11 -0.56682 0.00133 0.03433 0.00000 0.03313 -0.53369 D12 -0.20463 0.00058 0.02327 0.00000 0.02373 -0.18089 D13 2.53625 0.00075 0.01780 0.00000 0.01929 2.55554 D14 2.99878 0.00125 0.01796 0.00000 0.01971 3.01848 D15 2.12604 0.00115 0.04200 0.00000 0.04231 2.16835 D16 -1.98493 0.00085 0.01588 0.00000 0.01629 -1.96865 D17 3.00774 0.00060 0.01462 0.00000 0.01541 3.02315 D18 -2.81292 0.00110 0.01477 0.00000 0.01583 -2.79709 D19 2.59753 0.00100 0.03882 0.00000 0.03843 2.63596 D20 -1.51344 0.00070 0.01270 0.00000 0.01241 -1.50103 D21 1.99551 -0.00050 0.00328 0.00000 0.00484 2.00035 D22 2.45804 0.00000 0.00343 0.00000 0.00525 2.46329 D23 1.58530 -0.00011 0.02748 0.00000 0.02785 1.61316 D24 -2.52567 -0.00040 0.00136 0.00000 0.00183 -2.52384 D25 3.12302 -0.00146 -0.03714 0.00000 -0.03829 3.08473 D26 -0.06746 -0.00520 -0.13491 0.00000 -0.13741 -0.20486 D27 1.55831 -0.00473 -0.11579 0.00000 -0.11827 1.44004 D28 0.04887 0.00381 0.09774 0.00000 0.09836 0.14723 D29 3.14158 0.00007 -0.00002 0.00000 -0.00076 3.14082 D30 -1.51584 0.00055 0.01909 0.00000 0.01838 -1.49746 D31 1.92802 0.00238 0.05964 0.00000 0.06168 1.98969 D32 -1.26246 -0.00136 -0.03813 0.00000 -0.03744 -1.29990 D33 0.36330 -0.00088 -0.01901 0.00000 -0.01831 0.34500 D34 1.50713 0.00339 0.08134 0.00000 0.08042 1.58755 D35 -1.68335 -0.00035 -0.01643 0.00000 -0.01870 -1.70205 D36 -0.05758 0.00013 0.00268 0.00000 0.00043 -0.05715 D37 -2.59562 -0.00144 -0.04816 0.00000 -0.04735 -2.64297 D38 -1.58281 -0.00039 -0.03530 0.00000 -0.03527 -1.61808 D39 -1.92659 -0.00181 -0.05583 0.00000 -0.05577 -1.98236 D40 1.52471 -0.00009 -0.00457 0.00000 -0.00454 1.52016 D41 2.53752 0.00097 0.00830 0.00000 0.00753 2.54505 D42 2.19374 -0.00045 -0.01223 0.00000 -0.01296 2.18078 D43 3.10401 -0.00033 -0.00466 0.00000 -0.00489 3.09912 D44 -2.16636 0.00072 0.00821 0.00000 0.00718 -2.15917 D45 -2.51014 -0.00070 -0.01232 0.00000 -0.01331 -2.52345 D46 2.62793 -0.00078 -0.00379 0.00000 -0.00447 2.62346 D47 -2.64243 0.00028 0.00908 0.00000 0.00760 -2.63483 D48 -2.98622 -0.00114 -0.01145 0.00000 -0.01289 -2.99911 D49 -2.45258 0.00006 0.01377 0.00000 0.01349 -2.43909 D50 2.45395 0.00071 -0.00299 0.00000 -0.00309 2.45086 D51 -3.05144 0.00029 -0.00136 0.00000 -0.00148 -3.05292 D52 3.03684 0.00011 0.00589 0.00000 0.00598 3.04281 D53 1.66018 0.00076 -0.01086 0.00000 -0.01060 1.64958 D54 2.43798 0.00034 -0.00923 0.00000 -0.00899 2.42899 D55 -1.81919 -0.00080 0.02086 0.00000 0.02085 -1.79834 D56 3.08734 -0.00015 0.00410 0.00000 0.00427 3.09162 D57 -2.41805 -0.00057 0.00573 0.00000 0.00589 -2.41216 D58 2.58453 0.00137 0.03671 0.00000 0.03699 2.62153 D59 1.61080 -0.00025 0.01812 0.00000 0.01895 1.62975 D60 2.11666 0.00149 0.04190 0.00000 0.04221 2.15887 D61 3.00950 0.00072 0.01404 0.00000 0.01503 3.02453 D62 2.03577 -0.00090 -0.00455 0.00000 -0.00301 2.03275 D63 2.54163 0.00085 0.01923 0.00000 0.02024 2.56187 D64 -2.81783 0.00119 0.01618 0.00000 0.01743 -2.80040 D65 2.49162 -0.00043 -0.00241 0.00000 -0.00061 2.49101 D66 2.99748 0.00131 0.02138 0.00000 0.02264 3.02012 D67 0.96252 -0.00020 0.00017 0.00000 0.00115 0.96367 D68 -0.88746 -0.00009 -0.01135 0.00000 -0.01203 -0.89949 D69 -2.53459 -0.00029 -0.00252 0.00000 -0.00311 -2.53770 D70 -2.99456 -0.00104 -0.00717 0.00000 -0.00816 -3.00271 D71 -1.98176 -0.00110 -0.03910 0.00000 -0.03952 -2.02129 D72 2.12592 -0.00076 -0.00883 0.00000 -0.00931 2.11661 D73 3.10444 -0.00015 -0.00363 0.00000 -0.00359 3.10086 D74 2.64448 -0.00090 -0.00828 0.00000 -0.00863 2.63584 D75 -2.62591 -0.00095 -0.04022 0.00000 -0.04000 -2.66591 D76 1.48177 -0.00062 -0.00995 0.00000 -0.00979 1.47198 D77 -2.16504 0.00089 0.00678 0.00000 0.00631 -2.15874 D78 -2.62501 0.00013 0.00213 0.00000 0.00126 -2.62375 D79 -1.61222 0.00008 -0.02980 0.00000 -0.03011 -1.64232 D80 2.49547 0.00041 0.00046 0.00000 0.00010 2.49557 D81 1.88297 0.00106 0.00921 0.00000 0.00800 1.89097 D82 -1.88624 -0.00132 -0.01554 0.00000 -0.01482 -1.90105 D83 0.33946 -0.00046 -0.02041 0.00000 -0.01921 0.32025 D84 -0.05802 0.00023 -0.00558 0.00000 -0.00675 -0.06477 D85 1.43698 -0.00416 -0.10759 0.00000 -0.10882 1.32816 D86 -1.64476 0.00016 0.01211 0.00000 0.01207 -1.63269 D87 2.02762 0.00222 0.05428 0.00000 0.05645 2.08407 D88 1.63014 0.00290 0.06911 0.00000 0.06891 1.69905 D89 3.12514 -0.00148 -0.03290 0.00000 -0.03316 3.09198 D90 0.04340 0.00283 0.08680 0.00000 0.08773 0.13113 D91 -1.16958 -0.00191 -0.05695 0.00000 -0.05655 -1.22613 D92 -1.56706 -0.00123 -0.04211 0.00000 -0.04408 -1.61115 D93 -0.07206 -0.00561 -0.14412 0.00000 -0.14616 -0.21822 D94 3.12938 -0.00130 -0.02442 0.00000 -0.02527 3.10412 D95 -0.55907 0.00105 0.03254 0.00000 0.03240 -0.52667 D96 0.28964 -0.00018 0.00431 0.00000 0.00474 0.29438 D97 -2.06842 -0.00229 -0.04847 0.00000 -0.05069 -2.11911 D98 1.11730 0.00144 0.03979 0.00000 0.03979 1.15710 D99 -0.20103 0.00040 0.02267 0.00000 0.02382 -0.17720 D100 0.64768 -0.00084 -0.00557 0.00000 -0.00383 0.64385 D101 -1.71038 -0.00295 -0.05834 0.00000 -0.05926 -1.76964 D102 1.47535 0.00078 0.02992 0.00000 0.03122 1.50657 D103 -1.61238 0.00465 0.12073 0.00000 0.12224 -1.49014 D104 -0.76367 0.00341 0.09250 0.00000 0.09458 -0.66909 D105 -3.12173 0.00131 0.03972 0.00000 0.03915 -3.08258 D106 0.06399 0.00504 0.12798 0.00000 0.12964 0.19363 D107 1.46944 0.00034 0.00119 0.00000 0.00196 1.47140 D108 2.31815 -0.00089 -0.02705 0.00000 -0.02569 2.29246 D109 -0.03991 -0.00300 -0.07982 0.00000 -0.08113 -0.12104 D110 -3.13737 0.00073 0.00844 0.00000 0.00936 -3.12801 Item Value Threshold Converged? Maximum Force 0.012039 0.000450 NO RMS Force 0.002186 0.000300 NO Maximum Displacement 0.114253 0.001800 NO RMS Displacement 0.022286 0.001200 NO Predicted change in Energy=-1.762236D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389544 -0.718566 2.272708 2 6 0 -1.321918 -0.275874 1.364411 3 1 0 -0.553528 -1.581415 2.920622 4 1 0 0.530622 -0.141973 2.479680 5 6 0 -1.134830 0.769408 0.487640 6 1 0 -2.199371 -0.916882 1.207355 7 1 0 -1.886901 1.047935 -0.248599 8 1 0 -0.279206 1.453946 0.582417 9 6 0 -0.178044 -0.493451 -1.031869 10 6 0 0.728229 -1.047966 -0.150566 11 1 0 0.085937 0.348362 -1.675408 12 1 0 -1.151748 -0.961239 -1.244619 13 6 0 0.434534 -2.071530 0.722954 14 1 0 1.697141 -0.534700 -0.020711 15 1 0 1.154724 -2.453795 1.444899 16 1 0 -0.506960 -2.642100 0.651832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374882 0.000000 3 H 1.091418 2.171785 0.000000 4 H 1.105443 2.166486 1.855210 0.000000 5 C 2.440488 1.377078 3.432737 2.751830 0.000000 6 H 2.109450 1.097944 2.466919 3.110010 2.120097 7 H 3.423389 2.161823 4.328433 3.834555 1.088686 8 H 2.754825 2.165881 3.841337 2.608138 1.099848 9 C 3.318981 2.664197 4.116654 3.599545 2.195259 10 C 2.688899 2.663529 3.370411 2.788919 2.679766 11 H 4.117285 3.407672 5.025580 4.207486 2.519192 12 H 3.607136 2.702910 4.253436 4.167970 2.448703 13 C 2.216157 2.592483 2.458907 2.611228 3.254105 14 H 3.106096 3.331707 3.848709 2.786926 3.158983 15 H 2.465978 3.299026 2.420109 2.608600 4.067854 16 H 2.518136 2.602105 2.504922 3.266228 3.472689 6 7 8 9 10 6 H 0.000000 7 H 2.465349 0.000000 8 H 3.114226 1.854755 0.000000 9 C 3.046175 2.430962 2.531503 0.000000 10 C 3.229857 3.352808 2.794952 1.380403 0.000000 11 H 3.890218 2.533234 2.540358 1.092007 2.165044 12 H 2.666769 2.359934 3.151588 1.100994 2.176875 13 C 2.916387 4.007997 3.599744 2.438235 1.377308 14 H 4.103293 3.924541 2.867825 2.130835 1.104126 15 H 3.697091 4.937766 4.250937 3.428352 2.168816 16 H 2.479766 4.041210 4.102960 2.749496 2.170438 11 12 13 14 15 11 H 0.000000 12 H 1.852700 0.000000 13 C 3.424842 2.760503 0.000000 14 H 2.472610 3.129864 2.123455 0.000000 15 H 4.327899 3.844612 1.089038 2.474905 0.000000 16 H 3.835419 2.614875 1.103186 3.122741 1.850840 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.640159 -0.055880 0.285984 2 6 0 0.825963 -0.953530 -0.363332 3 1 0 2.451249 0.478944 -0.211295 4 1 0 1.590988 0.076479 1.382372 5 6 0 -0.243957 -1.605105 0.208565 6 1 0 0.928487 -1.011082 -1.454962 7 1 0 -0.889962 -2.268474 -0.364022 8 1 0 -0.411358 -1.592489 1.295526 9 6 0 -1.641658 0.037554 -0.200412 10 6 0 -0.829285 1.005880 0.354479 11 1 0 -2.460523 -0.417651 0.360594 12 1 0 -1.609321 -0.212480 -1.272152 13 6 0 0.250424 1.573060 -0.285453 14 1 0 -0.949560 1.221136 1.430720 15 1 0 0.906386 2.296689 0.196294 16 1 0 0.433743 1.417053 -1.362057 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4156635 3.9989189 2.4603718 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9274777409 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757699. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.531044786 A.U. after 15 cycles Convg = 0.9420D-08 -V/T = 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015926263 -0.010321777 -0.003428021 2 6 -0.033899500 0.014551764 0.026586232 3 1 -0.004489130 0.007884107 0.001549464 4 1 -0.012105109 -0.003900156 -0.000223036 5 6 0.011031995 0.000263797 -0.017757981 6 1 0.001704427 0.004801957 0.002036207 7 1 -0.002134288 0.003914372 0.007987943 8 1 -0.010179080 -0.002743046 0.003648141 9 6 -0.014116057 0.013722633 0.005304010 10 6 0.032175023 -0.015301166 -0.023646448 11 1 0.001760314 -0.007050662 -0.000960935 12 1 0.013412505 -0.001583444 -0.002917188 13 6 -0.006803140 0.000814809 0.016264454 14 1 -0.007159787 -0.004618123 -0.002446668 15 1 0.002349043 -0.002772256 -0.007976475 16 1 0.012526521 0.002337191 -0.004019699 ------------------------------------------------------------------- Cartesian Forces: Max 0.033899500 RMS 0.011633146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008716176 RMS 0.001994251 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.682 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.15335. Iteration 1 RMS(Cart)= 0.02413890 RMS(Int)= 0.00399799 Iteration 2 RMS(Cart)= 0.00206488 RMS(Int)= 0.00200549 Iteration 3 RMS(Cart)= 0.00000396 RMS(Int)= 0.00200549 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00200549 Iteration 1 RMS(Cart)= 0.00007678 RMS(Int)= 0.00031172 Iteration 2 RMS(Cart)= 0.00006165 RMS(Int)= 0.00033544 Iteration 3 RMS(Cart)= 0.00004951 RMS(Int)= 0.00038352 Iteration 4 RMS(Cart)= 0.00003976 RMS(Int)= 0.00043498 Iteration 5 RMS(Cart)= 0.00003193 RMS(Int)= 0.00048197 Iteration 6 RMS(Cart)= 0.00002564 RMS(Int)= 0.00052238 Iteration 7 RMS(Cart)= 0.00002059 RMS(Int)= 0.00055619 Iteration 8 RMS(Cart)= 0.00001654 RMS(Int)= 0.00058405 Iteration 9 RMS(Cart)= 0.00001328 RMS(Int)= 0.00060684 Iteration 10 RMS(Cart)= 0.00001067 RMS(Int)= 0.00062537 Iteration 11 RMS(Cart)= 0.00000857 RMS(Int)= 0.00064039 Iteration 12 RMS(Cart)= 0.00000688 RMS(Int)= 0.00065254 Iteration 13 RMS(Cart)= 0.00000553 RMS(Int)= 0.00066235 Iteration 14 RMS(Cart)= 0.00000444 RMS(Int)= 0.00067026 Iteration 15 RMS(Cart)= 0.00000357 RMS(Int)= 0.00067664 Iteration 16 RMS(Cart)= 0.00000287 RMS(Int)= 0.00068177 Iteration 17 RMS(Cart)= 0.00000230 RMS(Int)= 0.00068590 Iteration 18 RMS(Cart)= 0.00000185 RMS(Int)= 0.00068923 Iteration 19 RMS(Cart)= 0.00000149 RMS(Int)= 0.00069190 Iteration 20 RMS(Cart)= 0.00000119 RMS(Int)= 0.00069406 Iteration 21 RMS(Cart)= 0.00000096 RMS(Int)= 0.00069579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59815 0.00213 -0.01873 0.00000 -0.01347 2.58468 R2 2.06248 -0.00377 0.02797 0.00000 0.02851 2.09099 R3 2.08898 -0.00717 0.04601 0.00000 0.04693 2.13591 R4 5.08128 0.00380 0.13388 0.00000 0.13153 5.21281 R5 4.18793 0.00058 0.00000 0.00000 0.00000 4.18793 R6 4.66002 0.00144 0.09646 0.00000 0.09422 4.75424 R7 4.75859 -0.00156 -0.03199 0.00000 -0.03464 4.72395 R8 2.60230 0.00266 -0.01617 0.00000 -0.01385 2.58845 R9 2.07481 -0.00486 0.03251 0.00000 0.03313 2.10794 R10 5.03460 0.00396 0.12699 0.00000 0.12409 5.15869 R11 5.03334 0.00752 0.31028 0.00000 0.30722 5.34056 R12 5.10776 0.00216 0.14793 0.00000 0.14636 5.25412 R13 4.89908 0.00446 0.17946 0.00000 0.17714 5.07622 R14 4.91727 0.00214 0.16453 0.00000 0.16379 5.08106 R15 4.64666 0.00085 0.08645 0.00000 0.08338 4.73004 R16 5.27029 0.00124 0.10923 0.00000 0.10728 5.37758 R17 4.93451 -0.00263 -0.04315 0.00000 -0.04627 4.88824 R18 2.05732 -0.00261 0.02394 0.00000 0.02404 2.08136 R19 2.07841 -0.00603 0.03750 0.00000 0.03713 2.11554 R20 4.14844 0.00033 0.00000 0.00000 0.00000 4.14844 R21 5.06402 0.00442 0.16001 0.00000 0.15739 5.22141 R22 4.76058 -0.00015 0.07294 0.00000 0.07190 4.83248 R23 4.62738 -0.00061 0.00916 0.00000 0.00743 4.63481 R24 5.51117 0.00275 0.19268 0.00000 0.18934 5.70051 R25 4.59385 0.00157 0.09959 0.00000 0.09939 4.69324 R26 4.78385 -0.00130 -0.01259 0.00000 -0.01441 4.76944 R27 5.28169 0.00244 0.15763 0.00000 0.15548 5.43718 R28 2.60858 0.00148 -0.01074 0.00000 -0.00599 2.60259 R29 2.06359 -0.00337 0.02882 0.00000 0.02913 2.09273 R30 2.08058 -0.00693 0.03923 0.00000 0.03924 2.11981 R31 2.60274 0.00140 -0.01567 0.00000 -0.01255 2.59018 R32 2.08650 -0.00872 0.04138 0.00000 0.04138 2.12788 R33 2.05798 -0.00254 0.02450 0.00000 0.02495 2.08293 R34 2.08472 -0.00698 0.04225 0.00000 0.04152 2.12624 A1 2.14700 -0.00081 0.02012 0.00000 0.01409 2.16109 A2 2.11792 -0.00091 0.00259 0.00000 0.00057 2.11849 A3 2.01471 0.00053 0.07953 0.00000 0.08043 2.09514 A4 2.01117 0.00135 -0.03000 0.00000 -0.03026 1.98091 A5 2.09510 0.00089 0.01867 0.00000 0.01650 2.11160 A6 1.30474 0.00168 0.03191 0.00000 0.02923 1.33397 A7 1.33996 0.00196 0.02724 0.00000 0.02585 1.36581 A8 1.47928 0.00105 -0.03717 0.00000 -0.03654 1.44273 A9 2.16248 -0.00097 -0.02702 0.00000 -0.02785 2.13463 A10 0.86445 -0.00090 -0.01742 0.00000 -0.01677 0.84769 A11 0.85756 -0.00165 -0.00485 0.00000 -0.00565 0.85191 A12 0.76065 -0.00142 0.00099 0.00000 0.00005 0.76069 A13 2.18083 -0.00077 0.00593 0.00000 -0.00674 2.17409 A14 2.03586 0.00024 -0.01709 0.00000 -0.02085 2.01501 A15 1.85120 -0.00164 -0.07653 0.00000 -0.07710 1.77410 A16 2.10988 -0.00323 -0.08626 0.00000 -0.08601 2.02387 A17 2.04953 0.00006 -0.00626 0.00000 -0.00915 2.04038 A18 1.85060 -0.00152 -0.07309 0.00000 -0.07209 1.77851 A19 2.06388 -0.00280 -0.07405 0.00000 -0.07356 1.99032 A20 1.73837 0.00040 0.00233 0.00000 0.00121 1.73958 A21 1.94393 0.00010 -0.02526 0.00000 -0.02398 1.91995 A22 1.33275 0.00184 0.00680 0.00000 0.00552 1.33827 A23 1.24530 0.00218 0.01312 0.00000 0.01169 1.25699 A24 0.96428 -0.00046 -0.03930 0.00000 -0.03799 0.92629 A25 1.09838 -0.00169 -0.03234 0.00000 -0.03164 1.06674 A26 0.83525 -0.00219 -0.03205 0.00000 -0.03000 0.80525 A27 0.84941 -0.00225 -0.03880 0.00000 -0.03594 0.81347 A28 1.09604 -0.00181 -0.03260 0.00000 -0.03108 1.06497 A29 1.03022 -0.00165 -0.02392 0.00000 -0.02329 1.00693 A30 2.13047 -0.00049 0.00724 0.00000 0.00077 2.13125 A31 2.12147 -0.00130 0.00530 0.00000 0.00320 2.12467 A32 2.07790 0.00023 0.06159 0.00000 0.06155 2.13945 A33 2.02245 0.00135 -0.02156 0.00000 -0.02281 1.99964 A34 2.08601 0.00103 0.02435 0.00000 0.02394 2.10995 A35 1.36623 0.00159 0.03768 0.00000 0.03683 1.40306 A36 1.26363 0.00265 0.03562 0.00000 0.03549 1.29912 A37 1.37049 0.00165 -0.01592 0.00000 -0.01586 1.35463 A38 2.10159 -0.00041 -0.01277 0.00000 -0.01364 2.08795 A39 0.85696 -0.00092 -0.01892 0.00000 -0.01852 0.83844 A40 0.87240 -0.00191 -0.01015 0.00000 -0.01039 0.86201 A41 0.76384 -0.00155 -0.00151 0.00000 -0.00228 0.76155 A42 0.87186 -0.00066 -0.01984 0.00000 -0.01970 0.85217 A43 0.85855 -0.00124 -0.00683 0.00000 -0.00712 0.85143 A44 2.17839 0.00079 0.01295 0.00000 0.01172 2.19010 A45 0.76509 -0.00134 0.00072 0.00000 -0.00040 0.76469 A46 2.10657 0.00075 0.07253 0.00000 0.07220 2.17878 A47 1.44146 0.00105 0.02453 0.00000 0.02328 1.46474 A48 1.27655 0.00205 -0.00597 0.00000 -0.00595 1.27060 A49 1.36172 0.00184 0.02425 0.00000 0.02345 1.38517 A50 1.99844 0.00022 0.00285 0.00000 0.00137 1.99981 A51 2.12610 -0.00048 0.00391 0.00000 -0.00236 2.12374 A52 2.13331 -0.00161 0.01389 0.00000 0.00951 2.14282 A53 2.01246 0.00154 -0.02939 0.00000 -0.03125 1.98121 A54 0.94380 -0.00009 -0.03584 0.00000 -0.03506 0.90874 A55 1.05199 -0.00118 -0.02766 0.00000 -0.02681 1.02518 A56 1.82683 -0.00132 -0.08090 0.00000 -0.08081 1.74602 A57 1.77405 0.00052 0.01733 0.00000 0.01612 1.79017 A58 0.81601 -0.00176 -0.02825 0.00000 -0.02650 0.78951 A59 0.81470 -0.00165 -0.03369 0.00000 -0.03132 0.78338 A60 2.06440 0.00033 -0.01532 0.00000 -0.01476 2.04964 A61 1.05391 -0.00113 -0.02568 0.00000 -0.02522 1.02869 A62 0.97198 -0.00093 -0.01800 0.00000 -0.01768 0.95430 A63 2.00987 -0.00241 -0.07810 0.00000 -0.07807 1.93180 A64 1.36969 0.00212 0.01694 0.00000 0.01562 1.38531 A65 1.77696 -0.00099 -0.06063 0.00000 -0.06090 1.71606 A66 1.84089 0.00040 0.00872 0.00000 0.00736 1.84825 A67 2.00651 -0.00232 -0.06786 0.00000 -0.06773 1.93877 A68 1.43976 0.00176 0.01418 0.00000 0.01250 1.45226 A69 2.16935 -0.00055 -0.00283 0.00000 -0.01474 2.15461 A70 2.05384 0.00003 -0.00271 0.00000 -0.00460 2.04924 A71 2.04654 0.00018 -0.00827 0.00000 -0.00993 2.03662 A72 0.80420 -0.00087 -0.03236 0.00000 -0.03269 0.77151 A73 0.88738 -0.00107 -0.02128 0.00000 -0.02029 0.86709 A74 0.85879 -0.00131 -0.00593 0.00000 -0.00658 0.85221 A75 2.12603 0.00106 0.02045 0.00000 0.01865 2.14468 A76 0.74692 -0.00154 0.00574 0.00000 0.00509 0.75200 A77 0.93940 -0.00108 -0.02685 0.00000 -0.02582 0.91358 A78 2.09948 0.00019 0.06359 0.00000 0.06396 2.16344 A79 1.31109 0.00185 0.03669 0.00000 0.03443 1.34552 A80 1.38755 0.00141 -0.02933 0.00000 -0.02850 1.35905 A81 1.19064 -0.00240 -0.01226 0.00000 -0.01235 1.17828 A82 1.35826 0.00193 0.03305 0.00000 0.03171 1.38997 A83 2.04537 -0.00059 -0.01313 0.00000 -0.01358 2.03179 A84 1.57449 0.00047 0.04602 0.00000 0.04585 1.62034 A85 2.24736 0.00079 0.00879 0.00000 0.00744 2.25480 A86 0.98208 0.00094 0.00462 0.00000 0.00458 0.98667 A87 2.14157 -0.00061 0.01611 0.00000 0.01105 2.15262 A88 2.12405 -0.00131 0.00707 0.00000 0.00404 2.12809 A89 2.01039 0.00155 -0.03054 0.00000 -0.03060 1.97979 D1 -3.08888 0.00037 0.04061 0.00000 0.03955 -3.04934 D2 -0.14994 -0.00242 -0.11552 0.00000 -0.11609 -0.26603 D3 -2.06627 -0.00198 -0.05746 0.00000 -0.06276 -2.12903 D4 -1.71347 -0.00328 -0.06829 0.00000 -0.07120 -1.78467 D5 0.18655 0.00370 0.14461 0.00000 0.14792 0.33446 D6 3.12548 0.00091 -0.01151 0.00000 -0.00771 3.11777 D7 1.20915 0.00135 0.04655 0.00000 0.04561 1.25477 D8 1.56195 0.00005 0.03571 0.00000 0.03717 1.59912 D9 -1.55630 0.00248 0.13627 0.00000 0.13904 -1.41726 D10 1.38264 -0.00031 -0.01985 0.00000 -0.01659 1.36605 D11 -0.53369 0.00014 0.03821 0.00000 0.03674 -0.49695 D12 -0.18089 -0.00117 0.02737 0.00000 0.02830 -0.15260 D13 2.55554 -0.00046 0.02225 0.00000 0.02438 2.57992 D14 3.01848 -0.00169 0.02273 0.00000 0.02526 3.04374 D15 2.16835 -0.00006 0.04879 0.00000 0.04951 2.21786 D16 -1.96865 -0.00034 0.01879 0.00000 0.01923 -1.94942 D17 3.02315 -0.00035 0.01777 0.00000 0.01906 3.04221 D18 -2.79709 -0.00159 0.01825 0.00000 0.01994 -2.77715 D19 2.63596 0.00005 0.04432 0.00000 0.04419 2.68015 D20 -1.50103 -0.00023 0.01431 0.00000 0.01390 -1.48713 D21 2.00035 0.00042 0.00558 0.00000 0.00797 2.00832 D22 2.46329 -0.00081 0.00606 0.00000 0.00885 2.47214 D23 1.61316 0.00082 0.03212 0.00000 0.03310 1.64626 D24 -2.52384 0.00054 0.00212 0.00000 0.00281 -2.52102 D25 3.08473 -0.00048 -0.04416 0.00000 -0.04491 3.03982 D26 -0.20486 -0.00399 -0.15848 0.00000 -0.16094 -0.36581 D27 1.44004 -0.00245 -0.13641 0.00000 -0.13896 1.30108 D28 0.14723 0.00231 0.11345 0.00000 0.11398 0.26122 D29 3.14082 -0.00120 -0.00087 0.00000 -0.00205 3.13877 D30 -1.49746 0.00034 0.02120 0.00000 0.01994 -1.47753 D31 1.98969 0.00198 0.07113 0.00000 0.07365 2.06334 D32 -1.29990 -0.00153 -0.04319 0.00000 -0.04238 -1.34228 D33 0.34500 0.00001 -0.02112 0.00000 -0.02039 0.32460 D34 1.58755 0.00374 0.09275 0.00000 0.09117 1.67872 D35 -1.70205 0.00023 -0.02157 0.00000 -0.02486 -1.72691 D36 -0.05715 0.00177 0.00050 0.00000 -0.00287 -0.06002 D37 -2.64297 0.00025 -0.05461 0.00000 -0.05353 -2.69650 D38 -1.61808 -0.00072 -0.04068 0.00000 -0.04083 -1.65891 D39 -1.98236 -0.00030 -0.06432 0.00000 -0.06437 -2.04673 D40 1.52016 0.00042 -0.00524 0.00000 -0.00520 1.51496 D41 2.54505 -0.00055 0.00868 0.00000 0.00749 2.55255 D42 2.18078 -0.00012 -0.01495 0.00000 -0.01604 2.16473 D43 3.09912 0.00066 -0.00564 0.00000 -0.00598 3.09314 D44 -2.15917 -0.00031 0.00828 0.00000 0.00672 -2.15246 D45 -2.52345 0.00012 -0.01535 0.00000 -0.01682 -2.54027 D46 2.62346 0.00204 -0.00516 0.00000 -0.00625 2.61721 D47 -2.63483 0.00107 0.00876 0.00000 0.00644 -2.62839 D48 -2.99911 0.00150 -0.01487 0.00000 -0.01709 -3.01620 D49 -2.43909 0.00067 0.01556 0.00000 0.01497 -2.42412 D50 2.45086 -0.00056 -0.00356 0.00000 -0.00378 2.44708 D51 -3.05292 -0.00016 -0.00170 0.00000 -0.00199 -3.05491 D52 3.04281 0.00035 0.00689 0.00000 0.00697 3.04978 D53 1.64958 -0.00087 -0.01222 0.00000 -0.01179 1.63780 D54 2.42899 -0.00047 -0.01037 0.00000 -0.00999 2.41899 D55 -1.79834 0.00128 0.02405 0.00000 0.02398 -1.77436 D56 3.09162 0.00006 0.00493 0.00000 0.00522 3.09684 D57 -2.41216 0.00046 0.00679 0.00000 0.00701 -2.40515 D58 2.62153 -0.00035 0.04267 0.00000 0.04337 2.66489 D59 1.62975 0.00071 0.02186 0.00000 0.02331 1.65306 D60 2.15887 0.00004 0.04868 0.00000 0.04924 2.20811 D61 3.02453 -0.00069 0.01733 0.00000 0.01883 3.04336 D62 2.03275 0.00037 -0.00347 0.00000 -0.00122 2.03153 D63 2.56187 -0.00030 0.02335 0.00000 0.02471 2.58658 D64 -2.80040 -0.00189 0.02010 0.00000 0.02199 -2.77842 D65 2.49101 -0.00083 -0.00070 0.00000 0.00193 2.49294 D66 3.02012 -0.00149 0.02612 0.00000 0.02786 3.04798 D67 0.96367 -0.00156 0.00132 0.00000 0.00252 0.96619 D68 -0.89949 0.00097 -0.01387 0.00000 -0.01471 -0.91420 D69 -2.53770 0.00030 -0.00358 0.00000 -0.00461 -2.54231 D70 -3.00271 0.00173 -0.00941 0.00000 -0.01104 -3.01375 D71 -2.02129 -0.00014 -0.04558 0.00000 -0.04654 -2.06783 D72 2.11661 -0.00006 -0.01074 0.00000 -0.01148 2.10513 D73 3.10086 0.00054 -0.00413 0.00000 -0.00419 3.09667 D74 2.63584 0.00198 -0.00996 0.00000 -0.01062 2.62523 D75 -2.66591 0.00010 -0.04613 0.00000 -0.04612 -2.71203 D76 1.47198 0.00019 -0.01129 0.00000 -0.01105 1.46092 D77 -2.15874 -0.00024 0.00728 0.00000 0.00649 -2.15224 D78 -2.62375 0.00120 0.00145 0.00000 0.00006 -2.62369 D79 -1.64232 -0.00068 -0.03472 0.00000 -0.03544 -1.67776 D80 2.49557 -0.00059 0.00012 0.00000 -0.00038 2.49520 D81 1.89097 0.00218 0.00922 0.00000 0.00757 1.89854 D82 -1.90105 -0.00200 -0.01709 0.00000 -0.01633 -1.91738 D83 0.32025 -0.00002 -0.02216 0.00000 -0.02083 0.29941 D84 -0.06477 0.00155 -0.00779 0.00000 -0.00982 -0.07459 D85 1.32816 -0.00202 -0.12551 0.00000 -0.12630 1.20186 D86 -1.63269 0.00021 0.01392 0.00000 0.01357 -1.61912 D87 2.08407 0.00165 0.06510 0.00000 0.06779 2.15186 D88 1.69905 0.00323 0.07948 0.00000 0.07880 1.77786 D89 3.09198 -0.00034 -0.03825 0.00000 -0.03768 3.05430 D90 0.13113 0.00188 0.10118 0.00000 0.10219 0.23332 D91 -1.22613 -0.00225 -0.06522 0.00000 -0.06482 -1.29095 D92 -1.61115 -0.00067 -0.05084 0.00000 -0.05381 -1.66495 D93 -0.21822 -0.00425 -0.16857 0.00000 -0.17029 -0.38851 D94 3.10412 -0.00202 -0.02914 0.00000 -0.03042 3.07370 D95 -0.52667 0.00029 0.03736 0.00000 0.03760 -0.48907 D96 0.29438 -0.00082 0.00547 0.00000 0.00629 0.30067 D97 -2.11911 -0.00193 -0.05846 0.00000 -0.06165 -2.18076 D98 1.15710 0.00146 0.04589 0.00000 0.04602 1.20312 D99 -0.17720 -0.00078 0.02748 0.00000 0.02960 -0.14760 D100 0.64385 -0.00189 -0.00442 0.00000 -0.00172 0.64213 D101 -1.76964 -0.00300 -0.06835 0.00000 -0.06965 -1.83930 D102 1.50657 0.00039 0.03601 0.00000 0.03802 1.54458 D103 -1.49014 0.00243 0.14098 0.00000 0.14220 -1.34794 D104 -0.66909 0.00132 0.10909 0.00000 0.11089 -0.55820 D105 -3.08258 0.00021 0.04516 0.00000 0.04295 -3.03963 D106 0.19363 0.00360 0.14952 0.00000 0.15062 0.34425 D107 1.47140 0.00020 0.00226 0.00000 0.00377 1.47518 D108 2.29246 -0.00091 -0.02963 0.00000 -0.02754 2.26491 D109 -0.12104 -0.00202 -0.09357 0.00000 -0.09548 -0.21652 D110 -3.12801 0.00137 0.01079 0.00000 0.01219 -3.11582 Item Value Threshold Converged? Maximum Force 0.008716 0.000450 NO RMS Force 0.002000 0.000300 NO Maximum Displacement 0.128822 0.001800 NO RMS Displacement 0.025337 0.001200 NO Predicted change in Energy=-6.299136D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.422110 -0.728508 2.257549 2 6 0 -1.376245 -0.228329 1.414818 3 1 0 -0.590120 -1.582954 2.940224 4 1 0 0.527817 -0.156564 2.476739 5 6 0 -1.156864 0.759115 0.491215 6 1 0 -2.262717 -0.885200 1.250582 7 1 0 -1.928973 1.066868 -0.231442 8 1 0 -0.292953 1.465722 0.578587 9 6 0 -0.157135 -0.487607 -1.013904 10 6 0 0.777279 -1.088969 -0.200266 11 1 0 0.111792 0.346809 -1.690525 12 1 0 -1.144676 -0.960729 -1.257331 13 6 0 0.466819 -2.055213 0.720988 14 1 0 1.765310 -0.564791 -0.070010 15 1 0 1.197814 -2.468741 1.434832 16 1 0 -0.485902 -2.650748 0.660689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367753 0.000000 3 H 1.106504 2.186290 0.000000 4 H 1.130277 2.181348 1.870613 0.000000 5 C 2.423391 1.369751 3.435714 2.760239 0.000000 6 H 2.103894 1.115476 2.477767 3.133919 2.122103 7 H 3.418931 2.166383 4.344370 3.855755 1.101407 8 H 2.765907 2.177754 3.867824 2.628394 1.119495 9 C 3.290995 2.729862 4.125820 3.572581 2.195257 10 C 2.758499 2.826104 3.460705 2.845692 2.763054 11 H 4.126578 3.491159 5.065620 4.218121 2.557239 12 H 3.595888 2.780363 4.279506 4.169795 2.452636 13 C 2.216159 2.686222 2.503029 2.586745 3.257235 14 H 3.198303 3.491030 3.955530 2.860764 3.256808 15 H 2.515835 3.412569 2.499506 2.623095 4.105359 16 H 2.499807 2.688779 2.519390 3.247555 3.479378 6 7 8 9 10 6 H 0.000000 7 H 2.473530 0.000000 8 H 3.139806 1.868634 0.000000 9 C 3.117604 2.483556 2.523880 0.000000 10 C 3.374620 3.460116 2.877230 1.377233 0.000000 11 H 3.975708 2.610006 2.562158 1.107424 2.173753 12 H 2.746880 2.403896 3.159698 1.121757 2.197213 13 C 3.016582 4.048991 3.604791 2.420033 1.370665 14 H 4.251074 4.041794 2.963125 2.143056 1.126026 15 H 3.810095 5.005377 4.293663 3.428861 2.180405 16 H 2.573364 4.086443 4.121807 2.755273 2.185412 11 12 13 14 15 11 H 0.000000 12 H 1.864410 0.000000 13 C 3.422156 2.776430 0.000000 14 H 2.488213 3.167731 2.129112 0.000000 15 H 4.344493 3.874159 1.102240 2.492314 0.000000 16 H 3.856267 2.639877 1.125155 3.154853 1.862075 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273099 1.014574 0.284228 2 6 0 1.341730 -0.208872 -0.323404 3 1 0 1.585130 1.960217 -0.198212 4 1 0 1.108510 1.109970 1.398380 5 6 0 0.865452 -1.373371 0.218186 6 1 0 1.482989 -0.187423 -1.429691 7 1 0 0.856584 -2.320128 -0.344548 8 1 0 0.696007 -1.484644 1.319175 9 6 0 -1.259902 -1.027770 -0.209110 10 6 0 -1.374655 0.241353 0.313318 11 1 0 -1.630481 -1.917166 0.336815 12 1 0 -1.058354 -1.221309 -1.295508 13 6 0 -0.842101 1.354785 -0.282819 14 1 0 -1.644163 0.331037 1.402931 15 1 0 -0.853737 2.354496 0.181265 16 1 0 -0.564223 1.370752 -1.373004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4574424 3.8159367 2.3884273 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9059034805 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757991. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.538078553 A.U. after 15 cycles Convg = 0.3994D-08 -V/T = 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038197996 -0.011257331 0.014776829 2 6 -0.034979103 -0.010478040 0.009648955 3 1 -0.003552796 0.013902579 -0.005887136 4 1 -0.023842689 -0.009770277 -0.003474575 5 6 0.017875156 0.020805222 -0.028791969 6 1 0.007618855 0.012367600 0.004819070 7 1 0.004137940 0.000230167 0.011844809 8 1 -0.018190104 -0.010804841 0.003199845 9 6 -0.029094470 0.017467692 -0.012485318 10 6 0.034812123 0.006348876 -0.007285624 11 1 -0.000493582 -0.012851294 0.006097645 12 1 0.023594240 0.002910872 0.002087044 13 6 -0.018052055 -0.020284907 0.027474155 14 1 -0.017190201 -0.010872174 -0.005222580 15 1 -0.002936469 0.002175874 -0.012385899 16 1 0.022095158 0.010109982 -0.004415249 ------------------------------------------------------------------- Cartesian Forces: Max 0.038197996 RMS 0.016248580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020745685 RMS 0.003692907 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01285 0.01968 0.02005 0.02801 0.03061 Eigenvalues --- 0.03596 0.03876 0.03975 0.04022 0.04280 Eigenvalues --- 0.04480 0.04864 0.05020 0.05128 0.05352 Eigenvalues --- 0.05803 0.06070 0.06296 0.06602 0.06831 Eigenvalues --- 0.07541 0.07988 0.09237 0.09601 0.10043 Eigenvalues --- 0.10773 0.25055 0.25786 0.26397 0.26990 Eigenvalues --- 0.28128 0.28516 0.29108 0.29960 0.31121 Eigenvalues --- 0.32322 0.32479 0.32805 0.34055 0.37404 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.14063088D-02 EMin= 1.28532200D-02 Quartic linear search produced a step of 0.01677. Iteration 1 RMS(Cart)= 0.01183012 RMS(Int)= 0.00023853 Iteration 2 RMS(Cart)= 0.00012413 RMS(Int)= 0.00016553 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016553 Iteration 1 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000697 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000750 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000858 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58468 0.00909 -0.00023 0.02470 0.02455 2.60923 R2 2.09099 -0.00964 0.00048 -0.02650 -0.02597 2.06502 R3 2.13591 -0.01704 0.00079 -0.05039 -0.04962 2.08629 R4 5.21281 0.00406 0.00221 0.04401 0.04618 5.25899 R5 4.18793 0.00039 0.00000 0.00000 -0.00009 4.18784 R6 4.75424 -0.00236 0.00158 0.01954 0.02100 4.77524 R7 4.72395 -0.00168 -0.00058 -0.00502 -0.00581 4.71814 R8 2.58845 0.00952 -0.00023 0.02761 0.02738 2.61584 R9 2.10794 -0.01175 0.00056 -0.02848 -0.02795 2.08000 R10 5.15869 0.00458 0.00208 0.04684 0.04892 5.20761 R11 5.34056 0.00321 0.00515 0.08457 0.09013 5.43069 R12 5.25412 0.00125 0.00245 0.05641 0.05917 5.31330 R13 5.07622 0.00420 0.00297 0.05359 0.05666 5.13288 R14 5.08106 0.00090 0.00275 0.05294 0.05609 5.13715 R15 4.73004 -0.00275 0.00140 0.01735 0.01876 4.74880 R16 5.37758 0.00096 0.00180 0.04228 0.04422 5.42179 R17 4.88824 -0.00340 -0.00078 -0.01736 -0.01827 4.86997 R18 2.08136 -0.00699 0.00040 -0.02005 -0.01957 2.06178 R19 2.11554 -0.01405 0.00062 -0.04130 -0.04072 2.07482 R20 4.14844 -0.00018 0.00000 0.00000 -0.00005 4.14839 R21 5.22141 0.00407 0.00264 0.04807 0.05068 5.27209 R22 4.83248 -0.00422 0.00121 0.00574 0.00689 4.83937 R23 4.63481 -0.00141 0.00012 0.01188 0.01182 4.64663 R24 5.70051 -0.00059 0.00318 0.05596 0.05910 5.75961 R25 4.69324 -0.00193 0.00167 0.02537 0.02696 4.72020 R26 4.76944 -0.00200 -0.00024 0.00145 0.00107 4.77051 R27 5.43718 0.00145 0.00261 0.05645 0.05912 5.49630 R28 2.60259 0.00612 -0.00010 0.01849 0.01834 2.62093 R29 2.09273 -0.00873 0.00049 -0.02600 -0.02547 2.06726 R30 2.11981 -0.01534 0.00066 -0.04351 -0.04289 2.07692 R31 2.59018 0.00683 -0.00021 0.02177 0.02150 2.61168 R32 2.12788 -0.02075 0.00069 -0.04520 -0.04451 2.08338 R33 2.08293 -0.00723 0.00042 -0.02056 -0.02009 2.06284 R34 2.12624 -0.01588 0.00070 -0.04567 -0.04506 2.08117 A1 2.16109 -0.00127 0.00024 -0.01318 -0.01344 2.14766 A2 2.11849 -0.00315 0.00001 -0.00187 -0.00219 2.11630 A3 2.09514 -0.00205 0.00135 0.01155 0.01294 2.10807 A4 1.98091 0.00380 -0.00051 0.00584 0.00505 1.98596 A5 2.11160 0.00185 0.00028 0.01516 0.01552 2.12712 A6 1.33397 0.00223 0.00049 0.02425 0.02485 1.35882 A7 1.36581 0.00331 0.00043 0.01688 0.01775 1.38357 A8 1.44273 0.00416 -0.00061 0.00564 0.00510 1.44783 A9 2.13463 -0.00035 -0.00047 -0.00526 -0.00575 2.12889 A10 0.84769 -0.00039 -0.00028 -0.00710 -0.00742 0.84027 A11 0.85191 -0.00304 -0.00009 -0.01148 -0.01167 0.84023 A12 0.76069 -0.00297 0.00000 -0.01209 -0.01215 0.74854 A13 2.17409 -0.00012 -0.00011 -0.00671 -0.00746 2.16663 A14 2.01501 0.00065 -0.00035 0.00292 0.00257 2.01758 A15 1.77410 0.00059 -0.00129 -0.01724 -0.01859 1.75551 A16 2.02387 -0.00260 -0.00144 -0.03056 -0.03191 1.99196 A17 2.04038 -0.00051 -0.00015 -0.00530 -0.00543 2.03495 A18 1.77851 0.00076 -0.00121 -0.01554 -0.01678 1.76173 A19 1.99032 -0.00220 -0.00123 -0.02535 -0.02657 1.96375 A20 1.73958 0.00032 0.00002 0.00590 0.00586 1.74544 A21 1.91995 0.00063 -0.00040 0.00342 0.00298 1.92293 A22 1.33827 0.00306 0.00009 0.01660 0.01667 1.35494 A23 1.25699 0.00381 0.00020 0.02381 0.02385 1.28084 A24 0.92629 0.00198 -0.00064 -0.00233 -0.00312 0.92317 A25 1.06674 -0.00106 -0.00053 -0.01094 -0.01151 1.05523 A26 0.80525 -0.00301 -0.00050 -0.01867 -0.01906 0.78619 A27 0.81347 -0.00290 -0.00060 -0.01815 -0.01862 0.79485 A28 1.06497 -0.00123 -0.00052 -0.01255 -0.01306 1.05190 A29 1.00693 -0.00133 -0.00039 -0.01007 -0.01058 0.99635 A30 2.13125 -0.00042 0.00001 -0.00721 -0.00772 2.12353 A31 2.12467 -0.00381 0.00005 -0.00647 -0.00686 2.11781 A32 2.13945 -0.00209 0.00103 0.00756 0.00856 2.14802 A33 1.99964 0.00353 -0.00038 0.00232 0.00152 2.00116 A34 2.10995 0.00161 0.00040 0.01573 0.01619 2.12614 A35 1.40306 0.00178 0.00062 0.02183 0.02259 1.42565 A36 1.29912 0.00411 0.00060 0.02591 0.02675 1.32587 A37 1.35463 0.00456 -0.00027 0.01572 0.01561 1.37024 A38 2.08795 0.00036 -0.00023 0.00168 0.00152 2.08947 A39 0.83844 -0.00053 -0.00031 -0.00774 -0.00813 0.83031 A40 0.86201 -0.00330 -0.00017 -0.01453 -0.01477 0.84724 A41 0.76155 -0.00306 -0.00004 -0.01340 -0.01349 0.74807 A42 0.85217 0.00012 -0.00033 -0.00713 -0.00751 0.84466 A43 0.85143 -0.00204 -0.00012 -0.00907 -0.00927 0.84216 A44 2.19010 0.00185 0.00020 0.01052 0.01072 2.20083 A45 0.76469 -0.00279 -0.00001 -0.01335 -0.01341 0.75128 A46 2.17878 -0.00131 0.00121 0.00988 0.01112 2.18990 A47 1.46474 0.00126 0.00039 0.01481 0.01526 1.48000 A48 1.27060 0.00481 -0.00010 0.02115 0.02129 1.29189 A49 1.38517 0.00319 0.00039 0.01659 0.01714 1.40231 A50 1.99981 0.00080 0.00002 0.00763 0.00781 2.00762 A51 2.12374 0.00000 -0.00004 -0.00438 -0.00487 2.11888 A52 2.14282 -0.00480 0.00016 -0.01338 -0.01386 2.12896 A53 1.98121 0.00388 -0.00052 0.00490 0.00401 1.98522 A54 0.90874 0.00272 -0.00059 -0.00046 -0.00119 0.90755 A55 1.02518 -0.00020 -0.00045 -0.00811 -0.00857 1.01662 A56 1.74602 0.00166 -0.00136 -0.01376 -0.01521 1.73081 A57 1.79017 -0.00037 0.00027 0.00574 0.00602 1.79619 A58 0.78951 -0.00231 -0.00044 -0.01435 -0.01470 0.77481 A59 0.78338 -0.00188 -0.00053 -0.01419 -0.01460 0.76878 A60 2.04964 0.00050 -0.00025 0.00116 0.00091 2.05056 A61 1.02869 -0.00027 -0.00042 -0.00692 -0.00738 1.02131 A62 0.95430 -0.00024 -0.00030 -0.00342 -0.00388 0.95042 A63 1.93180 -0.00133 -0.00131 -0.02201 -0.02333 1.90846 A64 1.38531 0.00311 0.00026 0.01882 0.01898 1.40429 A65 1.71606 0.00167 -0.00102 -0.01051 -0.01161 1.70445 A66 1.84825 -0.00022 0.00012 0.00217 0.00228 1.85053 A67 1.93877 -0.00136 -0.00114 -0.02225 -0.02331 1.91546 A68 1.45226 0.00248 0.00021 0.01371 0.01384 1.46610 A69 2.15461 0.00129 -0.00025 -0.00111 -0.00198 2.15263 A70 2.04924 -0.00076 -0.00008 -0.00582 -0.00586 2.04338 A71 2.03662 -0.00050 -0.00017 -0.00127 -0.00144 2.03517 A72 0.77151 -0.00008 -0.00055 -0.00854 -0.00911 0.76240 A73 0.86709 -0.00055 -0.00034 -0.01055 -0.01093 0.85616 A74 0.85221 -0.00231 -0.00011 -0.00887 -0.00911 0.84310 A75 2.14468 0.00202 0.00031 0.01470 0.01503 2.15972 A76 0.75200 -0.00351 0.00009 -0.01259 -0.01261 0.73939 A77 0.91358 -0.00032 -0.00043 -0.01175 -0.01217 0.90141 A78 2.16344 -0.00216 0.00107 0.00697 0.00800 2.17144 A79 1.34552 0.00221 0.00058 0.02487 0.02547 1.37099 A80 1.35905 0.00444 -0.00048 0.00906 0.00878 1.36783 A81 1.17828 -0.00444 -0.00021 -0.01855 -0.01877 1.15951 A82 1.38997 0.00292 0.00053 0.01701 0.01784 1.40781 A83 2.03179 -0.00045 -0.00023 -0.00122 -0.00144 2.03035 A84 1.62034 -0.00246 0.00077 0.00326 0.00421 1.62456 A85 2.25480 0.00202 0.00012 0.01361 0.01375 2.26854 A86 0.98667 0.00227 0.00008 0.01601 0.01607 1.00274 A87 2.15262 -0.00048 0.00019 -0.00546 -0.00570 2.14691 A88 2.12809 -0.00425 0.00007 -0.01026 -0.01061 2.11748 A89 1.97979 0.00413 -0.00051 0.00678 0.00604 1.98584 D1 -3.04934 -0.00073 0.00066 0.00101 0.00162 -3.04771 D2 -0.26603 -0.00076 -0.00195 -0.02913 -0.03092 -0.29695 D3 -2.12903 -0.00171 -0.00105 -0.02741 -0.02827 -2.15730 D4 -1.78467 -0.00356 -0.00119 -0.03661 -0.03744 -1.82211 D5 0.33446 0.00205 0.00248 0.04861 0.05083 0.38530 D6 3.11777 0.00201 -0.00013 0.01847 0.01829 3.13605 D7 1.25477 0.00107 0.00076 0.02019 0.02094 1.27571 D8 1.59912 -0.00079 0.00062 0.01098 0.01177 1.61089 D9 -1.41726 0.00007 0.00233 0.03384 0.03594 -1.38131 D10 1.36605 0.00003 -0.00028 0.00370 0.00340 1.36945 D11 -0.49695 -0.00091 0.00062 0.00541 0.00605 -0.49090 D12 -0.15260 -0.00277 0.00047 -0.00379 -0.00312 -0.15572 D13 2.57992 -0.00170 0.00041 -0.01022 -0.00978 2.57014 D14 3.04374 -0.00472 0.00042 -0.02151 -0.02098 3.02276 D15 2.21786 -0.00114 0.00083 -0.00244 -0.00164 2.21622 D16 -1.94942 -0.00148 0.00032 -0.01183 -0.01151 -1.96093 D17 3.04221 -0.00124 0.00032 0.00159 0.00199 3.04419 D18 -2.77715 -0.00426 0.00033 -0.00969 -0.00922 -2.78637 D19 2.68015 -0.00068 0.00074 0.00938 0.01012 2.69027 D20 -1.48713 -0.00102 0.00023 -0.00001 0.00025 -1.48688 D21 2.00832 0.00125 0.00013 0.00948 0.00973 2.01805 D22 2.47214 -0.00177 0.00015 -0.00181 -0.00147 2.47067 D23 1.64626 0.00181 0.00056 0.01726 0.01787 1.66413 D24 -2.52102 0.00147 0.00005 0.00787 0.00800 -2.51302 D25 3.03982 0.00059 -0.00075 -0.00206 -0.00262 3.03719 D26 -0.36581 -0.00217 -0.00270 -0.05498 -0.05735 -0.42316 D27 1.30108 -0.00002 -0.00233 -0.03283 -0.03493 1.26615 D28 0.26122 0.00041 0.00191 0.02697 0.02874 0.28996 D29 3.13877 -0.00234 -0.00003 -0.02596 -0.02599 3.11279 D30 -1.47753 -0.00020 0.00033 -0.00381 -0.00356 -1.48109 D31 2.06334 0.00128 0.00124 0.02846 0.02963 2.09298 D32 -1.34228 -0.00148 -0.00071 -0.02447 -0.02510 -1.36738 D33 0.32460 0.00067 -0.00034 -0.00232 -0.00267 0.32193 D34 1.67872 0.00375 0.00153 0.04185 0.04300 1.72171 D35 -1.72691 0.00099 -0.00042 -0.01107 -0.01173 -1.73864 D36 -0.06002 0.00314 -0.00005 0.01108 0.01069 -0.04933 D37 -2.69650 0.00192 -0.00090 -0.00432 -0.00519 -2.70169 D38 -1.65891 -0.00108 -0.00068 -0.01518 -0.01590 -1.67481 D39 -2.04673 0.00116 -0.00108 -0.00628 -0.00741 -2.05413 D40 1.51496 0.00094 -0.00009 -0.00407 -0.00412 1.51084 D41 2.55255 -0.00206 0.00013 -0.01493 -0.01483 2.53771 D42 2.16473 0.00018 -0.00027 -0.00604 -0.00634 2.15840 D43 3.09314 0.00168 -0.00010 0.00420 0.00411 3.09726 D44 -2.15246 -0.00132 0.00011 -0.00666 -0.00660 -2.15906 D45 -2.54027 0.00091 -0.00028 0.00223 0.00190 -2.53837 D46 2.61721 0.00492 -0.00010 0.01603 0.01585 2.63306 D47 -2.62839 0.00192 0.00011 0.00517 0.00514 -2.62325 D48 -3.01620 0.00416 -0.00029 0.01406 0.01363 -3.00257 D49 -2.42412 0.00129 0.00025 0.00649 0.00677 -2.41735 D50 2.44708 -0.00188 -0.00006 -0.01216 -0.01230 2.43478 D51 -3.05491 -0.00057 -0.00003 -0.00838 -0.00843 -3.06334 D52 3.04978 0.00055 0.00012 0.00577 0.00580 3.05559 D53 1.63780 -0.00262 -0.00020 -0.01288 -0.01327 1.62453 D54 2.41899 -0.00131 -0.00017 -0.00909 -0.00940 2.40960 D55 -1.77436 0.00343 0.00040 0.02080 0.02137 -1.75299 D56 3.09684 0.00026 0.00009 0.00215 0.00230 3.09913 D57 -2.40515 0.00157 0.00012 0.00594 0.00617 -2.39898 D58 2.66489 -0.00196 0.00073 0.00556 0.00624 2.67113 D59 1.65306 0.00164 0.00039 0.01393 0.01437 1.66743 D60 2.20811 -0.00128 0.00083 0.00104 0.00191 2.21002 D61 3.04336 -0.00220 0.00032 -0.00027 0.00003 3.04340 D62 2.03153 0.00140 -0.00002 0.00810 0.00816 2.03969 D63 2.58658 -0.00153 0.00041 -0.00479 -0.00429 2.58229 D64 -2.77842 -0.00508 0.00037 -0.00999 -0.00962 -2.78804 D65 2.49294 -0.00148 0.00003 -0.00162 -0.00149 2.49144 D66 3.04798 -0.00441 0.00047 -0.01451 -0.01394 3.03404 D67 0.96619 -0.00272 0.00004 -0.00881 -0.00861 0.95758 D68 -0.91420 0.00191 -0.00025 -0.00137 -0.00183 -0.91603 D69 -2.54231 0.00087 -0.00008 0.00513 0.00504 -2.53727 D70 -3.01375 0.00459 -0.00019 0.01830 0.01800 -2.99575 D71 -2.06783 0.00062 -0.00078 -0.00557 -0.00636 -2.07419 D72 2.10513 0.00054 -0.00019 -0.00052 -0.00071 2.10442 D73 3.09667 0.00116 -0.00007 0.00203 0.00193 3.09860 D74 2.62523 0.00488 -0.00018 0.01520 0.01489 2.64012 D75 -2.71203 0.00091 -0.00077 -0.00867 -0.00947 -2.72150 D76 1.46092 0.00083 -0.00019 -0.00362 -0.00382 1.45710 D77 -2.15224 -0.00118 0.00011 -0.00565 -0.00562 -2.15787 D78 -2.62369 0.00254 0.00000 0.00752 0.00734 -2.61634 D79 -1.67776 -0.00143 -0.00059 -0.01635 -0.01702 -1.69478 D80 2.49520 -0.00151 -0.00001 -0.01130 -0.01137 2.48382 D81 1.89854 0.00313 0.00013 0.01172 0.01165 1.91019 D82 -1.91738 -0.00255 -0.00027 -0.00628 -0.00643 -1.92381 D83 0.29941 0.00027 -0.00035 -0.00604 -0.00633 0.29308 D84 -0.07459 0.00270 -0.00016 0.00676 0.00642 -0.06817 D85 1.20186 -0.00002 -0.00212 -0.03238 -0.03445 1.16740 D86 -1.61912 -0.00003 0.00023 -0.00220 -0.00206 -1.62118 D87 2.15186 0.00103 0.00114 0.02030 0.02148 2.17333 D88 1.77786 0.00346 0.00132 0.03310 0.03422 1.81208 D89 3.05430 0.00075 -0.00063 -0.00605 -0.00665 3.04765 D90 0.23332 0.00073 0.00171 0.02414 0.02575 0.25907 D91 -1.29095 -0.00213 -0.00109 -0.03234 -0.03316 -1.32411 D92 -1.66495 0.00030 -0.00090 -0.01954 -0.02041 -1.68536 D93 -0.38851 -0.00241 -0.00286 -0.05868 -0.06128 -0.44979 D94 3.07370 -0.00243 -0.00051 -0.02850 -0.02888 3.04481 D95 -0.48907 -0.00024 0.00063 0.01329 0.01393 -0.47514 D96 0.30067 -0.00159 0.00011 -0.00375 -0.00361 0.29706 D97 -2.18076 -0.00140 -0.00103 -0.02300 -0.02400 -2.20477 D98 1.20312 0.00123 0.00077 0.02318 0.02380 1.22691 D99 -0.14760 -0.00171 0.00050 0.00483 0.00543 -0.14218 D100 0.64213 -0.00306 -0.00003 -0.01221 -0.01211 0.63002 D101 -1.83930 -0.00287 -0.00117 -0.03146 -0.03250 -1.87180 D102 1.54458 -0.00024 0.00064 0.01472 0.01530 1.55988 D103 -1.34794 0.00036 0.00238 0.03977 0.04212 -1.30582 D104 -0.55820 -0.00099 0.00186 0.02273 0.02458 -0.53362 D105 -3.03963 -0.00079 0.00072 0.00349 0.00419 -3.03544 D106 0.34425 0.00183 0.00253 0.04967 0.05198 0.39623 D107 1.47518 0.00033 0.00006 0.00902 0.00911 1.48429 D108 2.26491 -0.00102 -0.00046 -0.00802 -0.00843 2.25649 D109 -0.21652 -0.00083 -0.00160 -0.02727 -0.02882 -0.24533 D110 -3.11582 0.00179 0.00020 0.01891 0.01898 -3.09684 Item Value Threshold Converged? Maximum Force 0.020746 0.000450 NO RMS Force 0.003708 0.000300 NO Maximum Displacement 0.062103 0.001800 NO RMS Displacement 0.011840 0.001200 NO Predicted change in Energy=-6.269493D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.419917 -0.735314 2.263132 2 6 0 -1.392131 -0.216726 1.431072 3 1 0 -0.602087 -1.569546 2.945041 4 1 0 0.504386 -0.173378 2.483925 5 6 0 -1.160724 0.766021 0.484087 6 1 0 -2.272465 -0.857740 1.270992 7 1 0 -1.935329 1.079115 -0.217589 8 1 0 -0.320458 1.466044 0.581095 9 6 0 -0.155985 -0.480659 -1.017689 10 6 0 0.790546 -1.101033 -0.215935 11 1 0 0.116132 0.335324 -1.693589 12 1 0 -1.113060 -0.960514 -1.266041 13 6 0 0.475291 -2.059717 0.728301 14 1 0 1.759269 -0.588760 -0.095095 15 1 0 1.208706 -2.474795 1.422145 16 1 0 -0.453039 -2.648162 0.658895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380745 0.000000 3 H 1.092762 2.178621 0.000000 4 H 1.104019 2.169597 1.840161 0.000000 5 C 2.442909 1.384241 3.438495 2.766661 0.000000 6 H 2.105056 1.100687 2.469670 3.106518 2.119384 7 H 3.426748 2.166184 4.335339 3.849561 1.091049 8 H 2.772205 2.168562 3.857766 2.643640 1.097948 9 C 3.301257 2.755748 4.133752 3.576564 2.195232 10 C 2.782938 2.873797 3.485785 2.869090 2.789870 11 H 4.133915 3.513278 5.065694 4.226245 2.560886 12 H 3.603640 2.811675 4.285466 4.159081 2.458890 13 C 2.216111 2.716204 2.512956 2.577079 3.274291 14 H 3.214275 3.521209 3.972450 2.898036 3.270664 15 H 2.526948 3.444314 2.533309 2.630582 4.122747 16 H 2.496730 2.718461 2.532211 3.220552 3.491136 6 7 8 9 10 6 H 0.000000 7 H 2.465957 0.000000 8 H 3.112276 1.842666 0.000000 9 C 3.140022 2.497823 2.524444 0.000000 10 C 3.413529 3.490478 2.908517 1.386937 0.000000 11 H 3.989679 2.634444 2.577466 1.093946 2.168275 12 H 2.791293 2.436281 3.150923 1.099059 2.178573 13 C 3.047856 4.069160 3.617441 2.437297 1.382043 14 H 4.265374 4.055474 3.000786 2.128630 1.102475 15 H 3.841388 5.020354 4.309979 3.433912 2.178391 16 H 2.624992 4.105850 4.117078 2.756310 2.169203 11 12 13 14 15 11 H 0.000000 12 H 1.836548 0.000000 13 C 3.425021 2.776420 0.000000 14 H 2.471642 3.124034 2.119031 0.000000 15 H 4.335699 3.861345 1.091607 2.482390 0.000000 16 H 3.841787 2.643702 1.101309 3.115115 1.836846 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220254 1.085703 0.285679 2 6 0 1.376748 -0.144926 -0.320553 3 1 0 1.501263 2.026453 -0.194062 4 1 0 1.060179 1.171594 1.374649 5 6 0 0.932143 -1.339263 0.219826 6 1 0 1.525291 -0.122477 -1.410940 7 1 0 0.990782 -2.276393 -0.335817 8 1 0 0.783549 -1.456511 1.301335 9 6 0 -1.207101 -1.096439 -0.208790 10 6 0 -1.409376 0.175023 0.307024 11 1 0 -1.542599 -1.989061 0.327293 12 1 0 -1.016844 -1.267509 -1.277653 13 6 0 -0.909235 1.321518 -0.280726 14 1 0 -1.686216 0.246433 1.371783 15 1 0 -0.988534 2.308524 0.178769 16 1 0 -0.647468 1.349258 -1.350114 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4330942 3.7675211 2.3527134 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2377456072 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757991. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.546587065 A.U. after 13 cycles Convg = 0.5396D-08 -V/T = 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019020940 -0.006757670 0.000318103 2 6 -0.016716627 -0.003948554 0.005368129 3 1 -0.004348264 0.006481728 -0.000850752 4 1 -0.010938549 -0.002723322 -0.001397055 5 6 0.011519341 0.002977511 -0.015837995 6 1 0.000995140 0.007121346 0.004028268 7 1 -0.000446007 0.001394911 0.006756438 8 1 -0.007501217 -0.003364503 0.003215451 9 6 -0.015520093 0.010447259 -0.000509278 10 6 0.016198906 0.001816407 -0.002922410 11 1 0.001639588 -0.005986311 0.001310173 12 1 0.010621080 -0.001258050 -0.000003479 13 6 -0.010763112 -0.004622838 0.015395355 14 1 -0.005175425 -0.004919145 -0.003532174 15 1 0.001493245 0.000080331 -0.007438405 16 1 0.009921055 0.003260899 -0.003900366 ------------------------------------------------------------------- Cartesian Forces: Max 0.019020940 RMS 0.007781951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007220222 RMS 0.001570025 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.51D-03 DEPred=-6.27D-03 R= 1.36D+00 SS= 1.41D+00 RLast= 3.31D-01 DXNew= 8.4853D-01 9.9321D-01 Trust test= 1.36D+00 RLast= 3.31D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01100 0.01941 0.01980 0.02770 0.03016 Eigenvalues --- 0.03593 0.03872 0.04007 0.04047 0.04297 Eigenvalues --- 0.04444 0.04841 0.05062 0.05113 0.05364 Eigenvalues --- 0.05833 0.06011 0.06321 0.06596 0.06775 Eigenvalues --- 0.07468 0.07700 0.09332 0.09643 0.10086 Eigenvalues --- 0.10846 0.22546 0.25540 0.25840 0.26470 Eigenvalues --- 0.27226 0.28334 0.28739 0.29378 0.31029 Eigenvalues --- 0.31535 0.32468 0.32684 0.33918 0.36297 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.17162972D-03 EMin= 1.10044809D-02 Quartic linear search produced a step of 0.87881. Iteration 1 RMS(Cart)= 0.01873509 RMS(Int)= 0.00075766 Iteration 2 RMS(Cart)= 0.00035703 RMS(Int)= 0.00060724 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00060724 Iteration 1 RMS(Cart)= 0.00001526 RMS(Int)= 0.00006074 Iteration 2 RMS(Cart)= 0.00001220 RMS(Int)= 0.00006542 Iteration 3 RMS(Cart)= 0.00000976 RMS(Int)= 0.00007484 Iteration 4 RMS(Cart)= 0.00000781 RMS(Int)= 0.00008487 Iteration 5 RMS(Cart)= 0.00000624 RMS(Int)= 0.00009398 Iteration 6 RMS(Cart)= 0.00000499 RMS(Int)= 0.00010177 Iteration 7 RMS(Cart)= 0.00000399 RMS(Int)= 0.00010827 Iteration 8 RMS(Cart)= 0.00000320 RMS(Int)= 0.00011360 Iteration 9 RMS(Cart)= 0.00000256 RMS(Int)= 0.00011793 Iteration 10 RMS(Cart)= 0.00000205 RMS(Int)= 0.00012145 Iteration 11 RMS(Cart)= 0.00000164 RMS(Int)= 0.00012429 Iteration 12 RMS(Cart)= 0.00000131 RMS(Int)= 0.00012657 Iteration 13 RMS(Cart)= 0.00000105 RMS(Int)= 0.00012841 Iteration 14 RMS(Cart)= 0.00000084 RMS(Int)= 0.00012989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60923 0.00264 0.02158 -0.00571 0.01599 2.62522 R2 2.06502 -0.00327 -0.02282 0.00768 -0.01519 2.04983 R3 2.08629 -0.00703 -0.04361 0.00276 -0.04090 2.04539 R4 5.25899 0.00096 0.04059 0.02249 0.06325 5.32224 R5 4.18784 -0.00057 -0.00008 0.00000 0.00000 4.18785 R6 4.77524 -0.00018 0.01845 0.04338 0.06194 4.83718 R7 4.71814 -0.00066 -0.00511 0.01211 0.00639 4.72453 R8 2.61584 0.00304 0.02406 -0.00535 0.01851 2.63435 R9 2.08000 -0.00494 -0.02456 0.00349 -0.02105 2.05895 R10 5.20761 0.00150 0.04299 0.02948 0.07262 5.28023 R11 5.43069 0.00212 0.07920 0.07657 0.15705 5.58774 R12 5.31330 0.00060 0.05200 0.04216 0.09558 5.40888 R13 5.13288 0.00140 0.04979 0.04252 0.09291 5.22579 R14 5.13715 0.00054 0.04929 0.05211 0.10282 5.23997 R15 4.74880 -0.00049 0.01648 0.04005 0.05712 4.80591 R16 5.42179 -0.00017 0.03886 0.02043 0.06007 5.48186 R17 4.86997 -0.00165 -0.01605 -0.00037 -0.01656 4.85341 R18 2.06178 -0.00239 -0.01720 0.00616 -0.01089 2.05089 R19 2.07482 -0.00514 -0.03578 0.00606 -0.02990 2.04492 R20 4.14839 -0.00098 -0.00004 0.00000 0.00000 4.14839 R21 5.27209 0.00115 0.04453 0.02903 0.07372 5.34581 R22 4.83937 -0.00134 0.00606 0.03085 0.03701 4.87639 R23 4.64663 -0.00039 0.01039 0.02485 0.03475 4.68138 R24 5.75961 0.00070 0.05194 0.07780 0.12958 5.88919 R25 4.72020 -0.00028 0.02369 0.04527 0.06906 4.78926 R26 4.77051 -0.00083 0.00094 0.01472 0.01527 4.78577 R27 5.49630 0.00047 0.05196 0.03533 0.08792 5.58422 R28 2.62093 0.00242 0.01612 -0.00003 0.01580 2.63673 R29 2.06726 -0.00314 -0.02238 0.00586 -0.01651 2.05075 R30 2.07692 -0.00604 -0.03770 0.00538 -0.03247 2.04445 R31 2.61168 0.00222 0.01889 -0.00357 0.01490 2.62658 R32 2.08338 -0.00722 -0.03911 0.00888 -0.03024 2.05314 R33 2.06284 -0.00268 -0.01766 0.00539 -0.01226 2.05058 R34 2.08117 -0.00656 -0.03960 0.00383 -0.03607 2.04510 A1 2.14766 -0.00138 -0.01181 -0.01635 -0.03009 2.11756 A2 2.11630 -0.00123 -0.00192 -0.00280 -0.00603 2.11028 A3 2.10807 -0.00046 0.01137 0.01797 0.02948 2.13755 A4 1.98596 0.00197 0.00444 0.00772 0.01086 1.99682 A5 2.12712 0.00125 0.01364 0.01589 0.03000 2.15712 A6 1.35882 0.00175 0.02184 0.02619 0.04859 1.40741 A7 1.38357 0.00180 0.01560 0.01581 0.03301 1.41658 A8 1.44783 0.00184 0.00448 -0.00084 0.00388 1.45171 A9 2.12889 0.00009 -0.00505 -0.00125 -0.00646 2.12243 A10 0.84027 -0.00042 -0.00652 -0.00871 -0.01548 0.82479 A11 0.84023 -0.00127 -0.01026 -0.00392 -0.01459 0.82564 A12 0.74854 -0.00112 -0.01068 -0.00136 -0.01240 0.73614 A13 2.16663 -0.00073 -0.00655 -0.01469 -0.02307 2.14357 A14 2.01758 0.00066 0.00226 0.00685 0.00937 2.02695 A15 1.75551 -0.00027 -0.01634 -0.02273 -0.03930 1.71621 A16 1.99196 -0.00164 -0.02805 -0.02874 -0.05670 1.93525 A17 2.03495 0.00009 -0.00477 0.00119 -0.00332 2.03164 A18 1.76173 -0.00025 -0.01474 -0.02168 -0.03655 1.72518 A19 1.96375 -0.00150 -0.02335 -0.02466 -0.04807 1.91568 A20 1.74544 0.00078 0.00515 0.01390 0.01892 1.76436 A21 1.92293 0.00104 0.00262 0.01509 0.01749 1.94042 A22 1.35494 0.00179 0.01465 0.01395 0.02887 1.38381 A23 1.28084 0.00224 0.02096 0.02259 0.04320 1.32405 A24 0.92317 0.00054 -0.00274 -0.01149 -0.01463 0.90854 A25 1.05523 -0.00078 -0.01012 -0.01448 -0.02473 1.03050 A26 0.78619 -0.00131 -0.01675 -0.00976 -0.02638 0.75981 A27 0.79485 -0.00135 -0.01636 -0.01106 -0.02715 0.76770 A28 1.05190 -0.00089 -0.01148 -0.01510 -0.02662 1.02529 A29 0.99635 -0.00113 -0.00929 -0.01786 -0.02732 0.96903 A30 2.12353 -0.00079 -0.00678 -0.01359 -0.02250 2.10103 A31 2.11781 -0.00157 -0.00603 -0.00278 -0.01046 2.10736 A32 2.14802 -0.00039 0.00753 0.01360 0.02116 2.16918 A33 2.00116 0.00160 0.00133 0.00252 0.00202 2.00318 A34 2.12614 0.00131 0.01423 0.01906 0.03366 2.15980 A35 1.42565 0.00144 0.01985 0.02375 0.04428 1.46993 A36 1.32587 0.00233 0.02351 0.02427 0.04872 1.37459 A37 1.37024 0.00211 0.01372 0.00853 0.02258 1.39282 A38 2.08947 0.00054 0.00134 0.00640 0.00772 2.09719 A39 0.83031 -0.00029 -0.00714 -0.00730 -0.01476 0.81555 A40 0.84724 -0.00133 -0.01298 -0.00550 -0.01880 0.82844 A41 0.74807 -0.00106 -0.01185 -0.00131 -0.01346 0.73461 A42 0.84466 -0.00018 -0.00660 -0.00975 -0.01665 0.82801 A43 0.84216 -0.00085 -0.00815 -0.00490 -0.01343 0.82873 A44 2.20083 0.00114 0.00942 0.01034 0.01989 2.22072 A45 0.75128 -0.00094 -0.01179 -0.00193 -0.01407 0.73721 A46 2.18990 -0.00034 0.00977 0.01073 0.02056 2.21046 A47 1.48000 0.00117 0.01341 0.01730 0.03114 1.51113 A48 1.29189 0.00251 0.01871 0.01511 0.03450 1.32638 A49 1.40231 0.00172 0.01506 0.01591 0.03157 1.43388 A50 2.00762 0.00102 0.00686 0.01291 0.02008 2.02770 A51 2.11888 -0.00065 -0.00428 -0.01288 -0.01873 2.10015 A52 2.12896 -0.00226 -0.01218 -0.00587 -0.02015 2.10881 A53 1.98522 0.00208 0.00353 0.00480 0.00669 1.99192 A54 0.90755 0.00068 -0.00105 -0.01064 -0.01215 0.89540 A55 1.01662 -0.00046 -0.00753 -0.01158 -0.01930 0.99731 A56 1.73081 0.00004 -0.01336 -0.02086 -0.03458 1.69623 A57 1.79619 0.00037 0.00529 0.01300 0.01833 1.81452 A58 0.77481 -0.00113 -0.01292 -0.00851 -0.02138 0.75343 A59 0.76878 -0.00085 -0.01283 -0.00874 -0.02149 0.74729 A60 2.05056 0.00068 0.00080 0.00717 0.00789 2.05844 A61 1.02131 -0.00053 -0.00649 -0.01157 -0.01834 1.00297 A62 0.95042 -0.00063 -0.00341 -0.01292 -0.01677 0.93365 A63 1.90846 -0.00113 -0.02051 -0.02137 -0.04217 1.86629 A64 1.40429 0.00175 0.01668 0.01409 0.03061 1.43490 A65 1.70445 0.00013 -0.01020 -0.01590 -0.02641 1.67804 A66 1.85053 0.00038 0.00200 0.00873 0.01077 1.86129 A67 1.91546 -0.00100 -0.02049 -0.01882 -0.03934 1.87612 A68 1.46610 0.00133 0.01216 0.00968 0.02184 1.48794 A69 2.15263 -0.00023 -0.00174 -0.01460 -0.01785 2.13478 A70 2.04338 0.00000 -0.00515 0.00390 -0.00104 2.04233 A71 2.03517 0.00023 -0.00127 0.00551 0.00425 2.03942 A72 0.76240 -0.00031 -0.00801 -0.01127 -0.01945 0.74295 A73 0.85616 -0.00054 -0.00961 -0.01140 -0.02126 0.83491 A74 0.84310 -0.00109 -0.00801 -0.00561 -0.01414 0.82896 A75 2.15972 0.00134 0.01321 0.01534 0.02876 2.18848 A76 0.73939 -0.00125 -0.01109 0.00098 -0.01065 0.72874 A77 0.90141 -0.00061 -0.01070 -0.01483 -0.02549 0.87591 A78 2.17144 -0.00068 0.00703 0.00940 0.01625 2.18769 A79 1.37099 0.00185 0.02239 0.02802 0.05074 1.42173 A80 1.36783 0.00206 0.00772 0.00364 0.01197 1.37980 A81 1.15951 -0.00205 -0.01650 -0.01024 -0.02691 1.13261 A82 1.40781 0.00179 0.01568 0.01883 0.03557 1.44338 A83 2.03035 0.00023 -0.00126 0.00645 0.00509 2.03544 A84 1.62456 -0.00041 0.00370 0.01305 0.01719 1.64175 A85 2.26854 0.00131 0.01208 0.01350 0.02587 2.29442 A86 1.00274 0.00123 0.01412 0.01119 0.02543 1.02816 A87 2.14691 -0.00113 -0.00501 -0.01478 -0.02132 2.12559 A88 2.11748 -0.00170 -0.00932 -0.00222 -0.01303 2.10445 A89 1.98584 0.00221 0.00531 0.00617 0.01025 1.99609 D1 -3.04771 -0.00069 0.00143 -0.00424 -0.00274 -3.05045 D2 -0.29695 -0.00057 -0.02718 -0.02298 -0.04934 -0.34629 D3 -2.15730 -0.00155 -0.02484 -0.02878 -0.05235 -2.20965 D4 -1.82211 -0.00222 -0.03290 -0.02928 -0.06052 -1.88264 D5 0.38530 0.00176 0.04467 0.04349 0.08684 0.47213 D6 3.13605 0.00188 0.01607 0.02475 0.04024 -3.10689 D7 1.27571 0.00090 0.01840 0.01895 0.03722 1.31293 D8 1.61089 0.00023 0.01034 0.01845 0.02905 1.63995 D9 -1.38131 0.00046 0.03159 0.03344 0.06402 -1.31729 D10 1.36945 0.00058 0.00299 0.01470 0.01742 1.38687 D11 -0.49090 -0.00040 0.00532 0.00890 0.01441 -0.47649 D12 -0.15572 -0.00107 -0.00274 0.00840 0.00623 -0.14948 D13 2.57014 -0.00113 -0.00859 -0.00648 -0.01483 2.55531 D14 3.02276 -0.00207 -0.01844 -0.00424 -0.02227 3.00049 D15 2.21622 -0.00101 -0.00144 -0.00696 -0.00820 2.20802 D16 -1.96093 -0.00087 -0.01012 -0.00611 -0.01620 -1.97713 D17 3.04419 -0.00047 0.00174 0.00466 0.00655 3.05075 D18 -2.78637 -0.00142 -0.00810 0.00690 -0.00088 -2.78725 D19 2.69027 -0.00035 0.00890 0.00418 0.01319 2.70346 D20 -1.48688 -0.00021 0.00022 0.00503 0.00519 -1.48169 D21 2.01805 0.00028 0.00856 0.00024 0.00909 2.02714 D22 2.47067 -0.00067 -0.00129 0.00248 0.00165 2.47233 D23 1.66413 0.00040 0.01571 -0.00024 0.01572 1.67985 D24 -2.51302 0.00054 0.00703 0.00061 0.00772 -2.50530 D25 3.03719 0.00078 -0.00231 0.00496 0.00314 3.04033 D26 -0.42316 -0.00184 -0.05040 -0.04741 -0.09630 -0.51946 D27 1.26615 -0.00035 -0.03070 -0.02828 -0.05798 1.20816 D28 0.28996 0.00053 0.02526 0.02277 0.04729 0.33725 D29 3.11279 -0.00208 -0.02284 -0.02960 -0.05214 3.06065 D30 -1.48109 -0.00059 -0.00313 -0.01047 -0.01383 -1.49492 D31 2.09298 0.00149 0.02604 0.03404 0.05934 2.15232 D32 -1.36738 -0.00112 -0.02206 -0.01833 -0.04010 -1.40747 D33 0.32193 0.00037 -0.00235 0.00080 -0.00178 0.32015 D34 1.72171 0.00252 0.03778 0.03861 0.07470 1.79642 D35 -1.73864 -0.00009 -0.01031 -0.01376 -0.02474 -1.76338 D36 -0.04933 0.00140 0.00939 0.00537 0.01358 -0.03575 D37 -2.70169 0.00085 -0.00456 -0.00578 -0.01036 -2.71204 D38 -1.67481 0.00002 -0.01397 -0.00116 -0.01533 -1.69015 D39 -2.05413 0.00082 -0.00651 -0.00694 -0.01374 -2.06787 D40 1.51084 -0.00002 -0.00362 -0.01046 -0.01386 1.49698 D41 2.53771 -0.00084 -0.01304 -0.00584 -0.01884 2.51888 D42 2.15840 -0.00005 -0.00557 -0.01162 -0.01724 2.14115 D43 3.09726 0.00064 0.00362 0.00223 0.00590 3.10316 D44 -2.15906 -0.00018 -0.00580 0.00685 0.00093 -2.15813 D45 -2.53837 0.00061 0.00167 0.00107 0.00252 -2.53585 D46 2.63306 0.00184 0.01393 0.00088 0.01465 2.64771 D47 -2.62325 0.00101 0.00451 0.00549 0.00967 -2.61358 D48 -3.00257 0.00181 0.01198 -0.00029 0.01127 -2.99130 D49 -2.41735 0.00023 0.00595 -0.00603 -0.00008 -2.41743 D50 2.43478 -0.00047 -0.01081 0.00040 -0.01064 2.42414 D51 -3.06334 -0.00028 -0.00741 -0.00722 -0.01477 -3.07811 D52 3.05559 0.00030 0.00510 0.00594 0.01091 3.06650 D53 1.62453 -0.00040 -0.01166 0.01237 0.00035 1.62488 D54 2.40960 -0.00021 -0.00826 0.00475 -0.00379 2.40581 D55 -1.75299 0.00080 0.01878 -0.00516 0.01398 -1.73902 D56 3.09913 0.00010 0.00202 0.00126 0.00342 3.10255 D57 -2.39898 0.00029 0.00542 -0.00635 -0.00072 -2.39970 D58 2.67113 -0.00070 0.00548 0.00764 0.01318 2.68431 D59 1.66743 0.00029 0.01262 -0.00207 0.01088 1.67831 D60 2.21002 -0.00103 0.00168 -0.00309 -0.00111 2.20891 D61 3.04340 -0.00071 0.00003 0.00693 0.00694 3.05034 D62 2.03969 0.00028 0.00717 -0.00278 0.00465 2.04434 D63 2.58229 -0.00104 -0.00377 -0.00380 -0.00735 2.57494 D64 -2.78804 -0.00167 -0.00846 0.01012 0.00164 -2.78639 D65 2.49144 -0.00068 -0.00131 0.00041 -0.00065 2.49080 D66 3.03404 -0.00200 -0.01225 -0.00061 -0.01264 3.02140 D67 0.95758 -0.00175 -0.00756 -0.01130 -0.01825 0.93934 D68 -0.91603 0.00124 -0.00161 0.00531 0.00301 -0.91302 D69 -2.53727 0.00057 0.00443 0.00480 0.00912 -2.52816 D70 -2.99575 0.00191 0.01582 0.00219 0.01767 -2.97808 D71 -2.07419 0.00065 -0.00559 -0.00055 -0.00639 -2.08057 D72 2.10442 0.00022 -0.00062 -0.00284 -0.00351 2.10090 D73 3.09860 0.00050 0.00169 0.00355 0.00516 3.10375 D74 2.64012 0.00184 0.01309 0.00093 0.01372 2.65384 D75 -2.72150 0.00057 -0.00833 -0.00181 -0.01034 -2.73185 D76 1.45710 0.00015 -0.00336 -0.00410 -0.00747 1.44963 D77 -2.15787 -0.00017 -0.00494 0.00810 0.00302 -2.15485 D78 -2.61634 0.00117 0.00645 0.00549 0.01158 -2.60477 D79 -1.69478 -0.00010 -0.01496 0.00275 -0.01248 -1.70726 D80 2.48382 -0.00052 -0.00999 0.00046 -0.00961 2.47421 D81 1.91019 0.00206 0.01023 0.01683 0.02643 1.93661 D82 -1.92381 -0.00143 -0.00565 -0.01313 -0.01847 -1.94228 D83 0.29308 0.00018 -0.00556 0.00174 -0.00375 0.28933 D84 -0.06817 0.00120 0.00564 0.00465 0.00969 -0.05848 D85 1.16740 -0.00022 -0.03028 -0.01807 -0.04786 1.11954 D86 -1.62118 -0.00028 -0.00181 -0.00243 -0.00435 -1.62553 D87 2.17333 0.00103 0.01888 0.02494 0.04348 2.21681 D88 1.81208 0.00205 0.03008 0.02785 0.05692 1.86900 D89 3.04765 0.00062 -0.00584 0.00513 -0.00062 3.04703 D90 0.25907 0.00056 0.02263 0.02077 0.04288 0.30196 D91 -1.32411 -0.00142 -0.02914 -0.02202 -0.05024 -1.37435 D92 -1.68536 -0.00040 -0.01794 -0.01911 -0.03679 -1.72216 D93 -0.44979 -0.00182 -0.05385 -0.04183 -0.09434 -0.54413 D94 3.04481 -0.00188 -0.02538 -0.02619 -0.05083 2.99398 D95 -0.47514 -0.00011 0.01224 0.01021 0.02261 -0.45254 D96 0.29706 -0.00089 -0.00317 -0.00382 -0.00676 0.29030 D97 -2.20477 -0.00134 -0.02109 -0.02542 -0.04584 -2.25061 D98 1.22691 0.00100 0.02091 0.02022 0.04062 1.26754 D99 -0.14218 -0.00065 0.00477 0.00911 0.01429 -0.12789 D100 0.63002 -0.00144 -0.01064 -0.00491 -0.01508 0.61494 D101 -1.87180 -0.00189 -0.02856 -0.02651 -0.05416 -1.92596 D102 1.55988 0.00045 0.01344 0.01912 0.03231 1.59218 D103 -1.30582 0.00047 0.03701 0.02874 0.06537 -1.24045 D104 -0.53362 -0.00031 0.02160 0.01471 0.03600 -0.49762 D105 -3.03544 -0.00076 0.00368 -0.00688 -0.00308 -3.03852 D106 0.39623 0.00158 0.04568 0.03875 0.08339 0.47962 D107 1.48429 0.00049 0.00801 0.01289 0.02095 1.50524 D108 2.25649 -0.00029 -0.00740 -0.00114 -0.00841 2.24808 D109 -0.24533 -0.00074 -0.02532 -0.02274 -0.04749 -0.29283 D110 -3.09684 0.00159 0.01668 0.02290 0.03897 -3.05787 Item Value Threshold Converged? Maximum Force 0.007220 0.000450 NO RMS Force 0.001568 0.000300 NO Maximum Displacement 0.086267 0.001800 NO RMS Displacement 0.018872 0.001200 NO Predicted change in Energy=-4.074938D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425546 -0.740279 2.259340 2 6 0 -1.421392 -0.196246 1.457956 3 1 0 -0.637492 -1.547182 2.952598 4 1 0 0.474052 -0.182014 2.484274 5 6 0 -1.164736 0.766271 0.482751 6 1 0 -2.307843 -0.812090 1.309442 7 1 0 -1.954793 1.096105 -0.184232 8 1 0 -0.346675 1.465315 0.597261 9 6 0 -0.150613 -0.478257 -1.014496 10 6 0 0.816949 -1.118826 -0.239674 11 1 0 0.132772 0.312813 -1.701211 12 1 0 -1.074194 -0.978742 -1.273282 13 6 0 0.489257 -2.058446 0.730705 14 1 0 1.775573 -0.618458 -0.134327 15 1 0 1.237941 -2.481884 1.392264 16 1 0 -0.414125 -2.647918 0.643377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389207 0.000000 3 H 1.084721 2.161824 0.000000 4 H 1.082374 2.155514 1.821687 0.000000 5 C 2.443842 1.394036 3.424938 2.755171 0.000000 6 H 2.109622 1.089548 2.455686 3.084829 2.116917 7 H 3.417887 2.156727 4.308359 3.828028 1.085287 8 H 2.762856 2.157915 3.835013 2.635926 1.082126 9 C 3.295792 2.794177 4.137329 3.566421 2.195232 10 C 2.816410 2.956902 3.534047 2.900877 2.828880 11 H 4.136024 3.557374 5.070585 4.228430 2.580473 12 H 3.599587 2.862256 4.286245 4.141385 2.477281 13 C 2.216113 2.765368 2.543180 2.568314 3.282712 14 H 3.254138 3.596417 4.026726 2.956605 3.308123 15 H 2.559727 3.507208 2.612577 2.658085 4.141326 16 H 2.500111 2.772873 2.567882 3.202881 3.499415 6 7 8 9 10 6 H 0.000000 7 H 2.448860 0.000000 8 H 3.088682 1.825675 0.000000 9 C 3.188381 2.534368 2.532522 0.000000 10 C 3.501168 3.548457 2.955040 1.395297 0.000000 11 H 4.035597 2.696794 2.615550 1.085209 2.157262 12 H 2.867077 2.503293 3.162535 1.081876 2.159720 13 C 3.116426 4.094103 3.624014 2.439704 1.389929 14 H 4.335465 4.105831 3.062885 2.122392 1.086475 15 H 3.920161 5.047861 4.327057 3.425653 2.167576 16 H 2.720309 4.132349 4.114044 2.743248 2.152544 11 12 13 14 15 11 H 0.000000 12 H 1.818792 0.000000 13 C 3.415284 2.761539 0.000000 14 H 2.453811 3.090015 2.115763 0.000000 15 H 4.312926 3.835432 1.085122 2.468175 0.000000 16 H 3.816035 2.625913 1.082222 3.085176 1.821462 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.129046 1.175296 0.286306 2 6 0 1.431126 -0.041991 -0.311069 3 1 0 1.377832 2.115957 -0.193156 4 1 0 0.969899 1.246088 1.354572 5 6 0 1.032844 -1.265869 0.224496 6 1 0 1.608846 -0.018221 -1.385763 7 1 0 1.208231 -2.187142 -0.321712 8 1 0 0.909485 -1.388416 1.292560 9 6 0 -1.116859 -1.184591 -0.212781 10 6 0 -1.460653 0.068260 0.296163 11 1 0 -1.411510 -2.088394 0.310668 12 1 0 -0.941124 -1.323843 -1.271168 13 6 0 -1.012591 1.252006 -0.278196 14 1 0 -1.760425 0.111797 1.339556 15 1 0 -1.206329 2.217588 0.177442 16 1 0 -0.772386 1.295924 -1.332509 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4561316 3.6710148 2.3116166 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4188680244 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757991. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.551012001 A.U. after 13 cycles Convg = 0.5824D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001626051 -0.006820044 -0.006298746 2 6 0.000265822 -0.002273490 -0.001816732 3 1 -0.002905981 0.001069663 0.002491201 4 1 0.001589200 0.003264878 0.000570493 5 6 0.003524629 -0.007326763 -0.008615740 6 1 -0.004125167 0.002679517 0.003632956 7 1 -0.002167206 0.002298264 0.002113498 8 1 0.001685129 0.002427715 0.002437383 9 6 -0.003268699 0.006716424 0.006225205 10 6 -0.001398422 0.001787310 0.003024087 11 1 0.001772135 -0.000468818 -0.002120048 12 1 -0.000948552 -0.004045788 -0.001495979 13 6 -0.001520752 0.005426671 0.007516506 14 1 0.003919644 -0.000413175 -0.002138199 15 1 0.003212031 -0.001594593 -0.002780214 16 1 -0.001259862 -0.002727770 -0.002745670 ------------------------------------------------------------------- Cartesian Forces: Max 0.008615740 RMS 0.003580191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003062618 RMS 0.000714085 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -4.42D-03 DEPred=-4.07D-03 R= 1.09D+00 SS= 1.41D+00 RLast= 5.36D-01 DXNew= 1.4270D+00 1.6073D+00 Trust test= 1.09D+00 RLast= 5.36D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00999 0.01889 0.01937 0.02688 0.02914 Eigenvalues --- 0.03546 0.03790 0.04015 0.04097 0.04194 Eigenvalues --- 0.04368 0.04675 0.04977 0.05202 0.05436 Eigenvalues --- 0.05804 0.05901 0.06300 0.06520 0.06748 Eigenvalues --- 0.07353 0.07711 0.09426 0.09650 0.10093 Eigenvalues --- 0.11039 0.24908 0.25850 0.26442 0.26850 Eigenvalues --- 0.27793 0.28107 0.28517 0.29166 0.30830 Eigenvalues --- 0.31508 0.32370 0.32522 0.34054 0.37605 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.23851291D-03 EMin= 9.99060756D-03 Quartic linear search produced a step of 0.31050. Iteration 1 RMS(Cart)= 0.01196207 RMS(Int)= 0.00035376 Iteration 2 RMS(Cart)= 0.00013816 RMS(Int)= 0.00031039 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00031039 Iteration 1 RMS(Cart)= 0.00000813 RMS(Int)= 0.00003189 Iteration 2 RMS(Cart)= 0.00000647 RMS(Int)= 0.00003438 Iteration 3 RMS(Cart)= 0.00000516 RMS(Int)= 0.00003936 Iteration 4 RMS(Cart)= 0.00000411 RMS(Int)= 0.00004462 Iteration 5 RMS(Cart)= 0.00000327 RMS(Int)= 0.00004938 Iteration 6 RMS(Cart)= 0.00000261 RMS(Int)= 0.00005343 Iteration 7 RMS(Cart)= 0.00000208 RMS(Int)= 0.00005678 Iteration 8 RMS(Cart)= 0.00000165 RMS(Int)= 0.00005953 Iteration 9 RMS(Cart)= 0.00000132 RMS(Int)= 0.00006175 Iteration 10 RMS(Cart)= 0.00000105 RMS(Int)= 0.00006354 Iteration 11 RMS(Cart)= 0.00000084 RMS(Int)= 0.00006498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62522 0.00010 0.00497 0.00095 0.00600 2.63122 R2 2.04983 0.00095 -0.00472 0.00555 0.00083 2.05066 R3 2.04539 0.00241 -0.01270 0.01284 0.00015 2.04554 R4 5.32224 -0.00081 0.01964 0.01193 0.03160 5.35384 R5 4.18785 -0.00168 0.00000 0.00000 0.00000 4.18785 R6 4.83718 0.00064 0.01923 0.03103 0.05033 4.88751 R7 4.72453 0.00023 0.00198 0.01332 0.01505 4.73957 R8 2.63435 0.00107 0.00575 0.00282 0.00846 2.64281 R9 2.05895 0.00049 -0.00654 0.00593 -0.00048 2.05847 R10 5.28023 -0.00046 0.02255 0.01589 0.03845 5.31868 R11 5.58774 -0.00004 0.04876 0.03202 0.08119 5.66893 R12 5.40888 0.00031 0.02968 0.02568 0.05613 5.46501 R13 5.22579 -0.00065 0.02885 0.02217 0.05125 5.27704 R14 5.23997 0.00026 0.03193 0.03347 0.06603 5.30600 R15 4.80591 0.00060 0.01773 0.03024 0.04820 4.85411 R16 5.48186 -0.00054 0.01865 0.01128 0.03038 5.51225 R17 4.85341 -0.00004 -0.00514 0.00428 -0.00086 4.85255 R18 2.05089 0.00071 -0.00338 0.00429 0.00102 2.05191 R19 2.04492 0.00222 -0.00928 0.01059 0.00122 2.04614 R20 4.14839 -0.00206 0.00000 0.00000 0.00000 4.14838 R21 5.34581 -0.00087 0.02289 0.01130 0.03426 5.38007 R22 4.87639 0.00005 0.01149 0.02104 0.03259 4.90898 R23 4.68138 0.00020 0.01079 0.02056 0.03125 4.71263 R24 5.88919 0.00160 0.04023 0.05968 0.09970 5.98890 R25 4.78926 0.00029 0.02144 0.03121 0.05269 4.84195 R26 4.78577 -0.00010 0.00474 0.01297 0.01764 4.80342 R27 5.58422 -0.00019 0.02730 0.01452 0.04225 5.62646 R28 2.63673 0.00116 0.00491 0.00306 0.00785 2.64458 R29 2.05075 0.00120 -0.00513 0.00582 0.00072 2.05146 R30 2.04445 0.00206 -0.01008 0.01147 0.00132 2.04577 R31 2.62658 0.00081 0.00463 0.00184 0.00626 2.63284 R32 2.05314 0.00306 -0.00939 0.01116 0.00177 2.05491 R33 2.05058 0.00067 -0.00381 0.00446 0.00069 2.05127 R34 2.04510 0.00199 -0.01120 0.01191 0.00061 2.04572 A1 2.11756 -0.00058 -0.00934 -0.00483 -0.01530 2.10226 A2 2.11028 -0.00046 -0.00187 -0.00791 -0.01045 2.09983 A3 2.13755 0.00040 0.00915 0.00770 0.01692 2.15447 A4 1.99682 0.00053 0.00337 0.00389 0.00649 2.00331 A5 2.15712 0.00117 0.00931 0.01406 0.02361 2.18073 A6 1.40741 0.00105 0.01509 0.01743 0.03279 1.44020 A7 1.41658 0.00063 0.01025 0.01346 0.02444 1.44101 A8 1.45171 0.00015 0.00120 0.00084 0.00223 1.45394 A9 2.12243 0.00061 -0.00201 0.00036 -0.00168 2.12075 A10 0.82479 0.00016 -0.00481 -0.00358 -0.00853 0.81626 A11 0.82564 0.00054 -0.00453 -0.00090 -0.00566 0.81998 A12 0.73614 0.00053 -0.00385 -0.00011 -0.00419 0.73196 A13 2.14357 -0.00023 -0.00716 -0.00384 -0.01178 2.13178 A14 2.02695 0.00007 0.00291 0.00366 0.00680 2.03376 A15 1.71621 -0.00006 -0.01220 -0.00811 -0.02044 1.69577 A16 1.93525 -0.00013 -0.01761 -0.01240 -0.03009 1.90516 A17 2.03164 0.00041 -0.00103 0.00143 0.00062 2.03225 A18 1.72518 -0.00021 -0.01135 -0.00907 -0.02044 1.70475 A19 1.91568 -0.00020 -0.01493 -0.01084 -0.02581 1.88987 A20 1.76436 0.00123 0.00588 0.01560 0.02144 1.78580 A21 1.94042 0.00140 0.00543 0.01841 0.02373 1.96415 A22 1.38381 0.00078 0.00896 0.01391 0.02320 1.40701 A23 1.32405 0.00067 0.01341 0.01954 0.03290 1.35694 A24 0.90854 0.00038 -0.00454 -0.00371 -0.00836 0.90018 A25 1.03050 0.00036 -0.00768 -0.00569 -0.01343 1.01708 A26 0.75981 0.00037 -0.00819 -0.00343 -0.01164 0.74817 A27 0.76770 0.00041 -0.00843 -0.00371 -0.01209 0.75562 A28 1.02529 0.00024 -0.00826 -0.00606 -0.01434 1.01094 A29 0.96903 -0.00012 -0.00848 -0.00932 -0.01783 0.95119 A30 2.10103 -0.00040 -0.00699 -0.00404 -0.01231 2.08872 A31 2.10736 -0.00049 -0.00325 -0.00676 -0.01082 2.09654 A32 2.16918 0.00053 0.00657 0.00580 0.01238 2.18156 A33 2.00318 0.00023 0.00063 -0.00013 -0.00054 2.00264 A34 2.15980 0.00133 0.01045 0.01572 0.02639 2.18619 A35 1.46993 0.00086 0.01375 0.01357 0.02774 1.49767 A36 1.37459 0.00089 0.01513 0.01849 0.03406 1.40865 A37 1.39282 0.00033 0.00701 0.00779 0.01495 1.40777 A38 2.09719 0.00093 0.00240 0.00625 0.00855 2.10575 A39 0.81555 0.00043 -0.00458 -0.00190 -0.00664 0.80891 A40 0.82844 0.00053 -0.00584 -0.00162 -0.00764 0.82080 A41 0.73461 0.00073 -0.00418 0.00026 -0.00411 0.73050 A42 0.82801 0.00027 -0.00517 -0.00346 -0.00882 0.81919 A43 0.82873 0.00055 -0.00417 -0.00179 -0.00616 0.82257 A44 2.22072 0.00098 0.00618 0.00887 0.01511 2.23583 A45 0.73721 0.00060 -0.00437 -0.00080 -0.00539 0.73182 A46 2.21046 0.00018 0.00638 0.00224 0.00858 2.21904 A47 1.51113 0.00066 0.00967 0.00857 0.01855 1.52969 A48 1.32638 0.00073 0.01071 0.01293 0.02393 1.35032 A49 1.43388 0.00050 0.00980 0.01207 0.02214 1.45602 A50 2.02770 0.00121 0.00624 0.01073 0.01701 2.04471 A51 2.10015 -0.00040 -0.00582 -0.00405 -0.01068 2.08947 A52 2.10881 -0.00070 -0.00626 -0.00722 -0.01443 2.09439 A53 1.99192 0.00053 0.00208 0.00142 0.00255 1.99447 A54 0.89540 0.00031 -0.00377 -0.00241 -0.00636 0.88905 A55 0.99731 0.00034 -0.00599 -0.00333 -0.00945 0.98786 A56 1.69623 -0.00017 -0.01074 -0.00687 -0.01776 1.67846 A57 1.81452 0.00079 0.00569 0.01176 0.01747 1.83198 A58 0.75343 0.00035 -0.00664 -0.00268 -0.00938 0.74404 A59 0.74729 0.00045 -0.00667 -0.00256 -0.00930 0.73798 A60 2.05844 0.00081 0.00245 0.00854 0.01093 2.06937 A61 1.00297 0.00033 -0.00569 -0.00360 -0.00944 0.99352 A62 0.93365 -0.00004 -0.00521 -0.00626 -0.01165 0.92201 A63 1.86629 -0.00008 -0.01309 -0.00720 -0.02048 1.84581 A64 1.43490 0.00030 0.00950 0.01023 0.01973 1.45462 A65 1.67804 -0.00004 -0.00820 -0.00418 -0.01252 1.66552 A66 1.86129 0.00064 0.00334 0.00796 0.01134 1.87264 A67 1.87612 0.00006 -0.01222 -0.00649 -0.01884 1.85728 A68 1.48794 0.00018 0.00678 0.00668 0.01359 1.50153 A69 2.13478 -0.00034 -0.00554 -0.00407 -0.01013 2.12465 A70 2.04233 0.00015 -0.00032 0.00184 0.00168 2.04402 A71 2.03942 0.00033 0.00132 0.00267 0.00400 2.04342 A72 0.74295 -0.00015 -0.00604 -0.00763 -0.01377 0.72917 A73 0.83491 0.00008 -0.00660 -0.00448 -0.01121 0.82370 A74 0.82896 0.00042 -0.00439 -0.00204 -0.00668 0.82228 A75 2.18848 0.00110 0.00893 0.01333 0.02241 2.21089 A76 0.72874 0.00071 -0.00331 0.00172 -0.00189 0.72685 A77 0.87591 -0.00025 -0.00791 -0.00795 -0.01581 0.86011 A78 2.18769 0.00019 0.00504 0.00304 0.00797 2.19566 A79 1.42173 0.00111 0.01575 0.01797 0.03394 1.45567 A80 1.37980 0.00035 0.00372 0.00496 0.00901 1.38881 A81 1.13261 0.00032 -0.00835 -0.00582 -0.01430 1.11831 A82 1.44338 0.00072 0.01104 0.01455 0.02607 1.46945 A83 2.03544 0.00102 0.00158 0.00712 0.00864 2.04408 A84 1.64175 0.00030 0.00534 0.00364 0.00907 1.65082 A85 2.29442 0.00086 0.00803 0.01007 0.01835 2.31277 A86 1.02816 0.00028 0.00790 0.00883 0.01690 1.04506 A87 2.12559 -0.00070 -0.00662 -0.00601 -0.01346 2.11213 A88 2.10445 -0.00025 -0.00405 -0.00509 -0.00994 2.09451 A89 1.99609 0.00043 0.00318 0.00198 0.00431 2.00040 D1 -3.05045 -0.00072 -0.00085 -0.00730 -0.00801 -3.05846 D2 -0.34629 0.00002 -0.01532 -0.00363 -0.01853 -0.36482 D3 -2.20965 -0.00138 -0.01626 -0.01822 -0.03384 -2.24349 D4 -1.88264 -0.00085 -0.01879 -0.01534 -0.03346 -1.91610 D5 0.47213 0.00075 0.02696 0.01961 0.04591 0.51804 D6 -3.10689 0.00149 0.01250 0.02328 0.03539 -3.07150 D7 1.31293 0.00008 0.01156 0.00869 0.02008 1.33302 D8 1.63995 0.00062 0.00902 0.01157 0.02046 1.66041 D9 -1.31729 0.00060 0.01988 0.01883 0.03837 -1.27893 D10 1.38687 0.00134 0.00541 0.02250 0.02785 1.41472 D11 -0.47649 -0.00007 0.00447 0.00792 0.01254 -0.46396 D12 -0.14948 0.00047 0.00194 0.01079 0.01292 -0.13657 D13 2.55531 -0.00029 -0.00461 -0.00011 -0.00455 2.55076 D14 3.00049 0.00016 -0.00691 0.00247 -0.00423 2.99626 D15 2.20802 -0.00037 -0.00255 -0.00208 -0.00443 2.20359 D16 -1.97713 -0.00005 -0.00503 0.00083 -0.00415 -1.98128 D17 3.05075 0.00004 0.00203 0.00328 0.00533 3.05608 D18 -2.78725 0.00049 -0.00027 0.00586 0.00566 -2.78160 D19 2.70346 -0.00004 0.00409 0.00131 0.00546 2.70891 D20 -1.48169 0.00029 0.00161 0.00422 0.00574 -1.47596 D21 2.02714 -0.00038 0.00282 0.00112 0.00405 2.03119 D22 2.47233 0.00007 0.00051 0.00370 0.00438 2.47670 D23 1.67985 -0.00046 0.00488 -0.00085 0.00417 1.68403 D24 -2.50530 -0.00013 0.00240 0.00206 0.00445 -2.50084 D25 3.04033 0.00090 0.00097 0.00916 0.01018 3.05051 D26 -0.51946 -0.00088 -0.02990 -0.02128 -0.05044 -0.56990 D27 1.20816 -0.00042 -0.01800 -0.01154 -0.02920 1.17896 D28 0.33725 0.00024 0.01468 0.00497 0.01926 0.35651 D29 3.06065 -0.00154 -0.01619 -0.02547 -0.04136 3.01928 D30 -1.49492 -0.00108 -0.00429 -0.01573 -0.02013 -1.51505 D31 2.15232 0.00150 0.01843 0.02335 0.04133 2.19365 D32 -1.40747 -0.00028 -0.01245 -0.00709 -0.01929 -1.42676 D33 0.32015 0.00018 -0.00055 0.00265 0.00195 0.32210 D34 1.79642 0.00105 0.02319 0.02305 0.04545 1.84186 D35 -1.76338 -0.00073 -0.00768 -0.00739 -0.01517 -1.77855 D36 -0.03575 -0.00027 0.00422 0.00235 0.00606 -0.02969 D37 -2.71204 0.00002 -0.00322 -0.00216 -0.00542 -2.71746 D38 -1.69015 0.00046 -0.00476 -0.00061 -0.00551 -1.69566 D39 -2.06787 0.00008 -0.00427 -0.00900 -0.01346 -2.08133 D40 1.49698 -0.00037 -0.00430 -0.00784 -0.01202 1.48496 D41 2.51888 0.00007 -0.00585 -0.00630 -0.01212 2.50676 D42 2.14115 -0.00031 -0.00535 -0.01468 -0.02007 2.12109 D43 3.10316 0.00014 0.00183 0.00498 0.00686 3.11001 D44 -2.15813 0.00058 0.00029 0.00652 0.00676 -2.15137 D45 -2.53585 0.00020 0.00078 -0.00186 -0.00119 -2.53704 D46 2.64771 -0.00026 0.00455 0.00247 0.00698 2.65469 D47 -2.61358 0.00018 0.00300 0.00401 0.00689 -2.60669 D48 -2.99130 -0.00021 0.00350 -0.00437 -0.00106 -2.99237 D49 -2.41743 -0.00028 -0.00002 -0.00476 -0.00485 -2.42228 D50 2.42414 0.00053 -0.00330 0.00121 -0.00218 2.42196 D51 -3.07811 0.00011 -0.00459 -0.00542 -0.01013 -3.08824 D52 3.06650 0.00007 0.00339 0.00489 0.00829 3.07478 D53 1.62488 0.00088 0.00011 0.01087 0.01096 1.63584 D54 2.40581 0.00046 -0.00118 0.00424 0.00301 2.40882 D55 -1.73902 -0.00088 0.00434 -0.00444 -0.00003 -1.73905 D56 3.10255 -0.00007 0.00106 0.00154 0.00264 3.10519 D57 -2.39970 -0.00049 -0.00022 -0.00510 -0.00531 -2.40501 D58 2.68431 0.00025 0.00409 0.00452 0.00872 2.69303 D59 1.67831 -0.00054 0.00338 -0.00126 0.00235 1.68066 D60 2.20891 -0.00027 -0.00035 -0.00016 -0.00032 2.20859 D61 3.05034 0.00016 0.00215 0.00452 0.00670 3.05704 D62 2.04434 -0.00062 0.00144 -0.00126 0.00033 2.04467 D63 2.57494 -0.00036 -0.00228 -0.00016 -0.00234 2.57260 D64 -2.78639 0.00062 0.00051 0.00768 0.00820 -2.77820 D65 2.49080 -0.00017 -0.00020 0.00190 0.00183 2.49262 D66 3.02140 0.00010 -0.00393 0.00300 -0.00085 3.02055 D67 0.93934 -0.00073 -0.00567 -0.00493 -0.01032 0.92901 D68 -0.91302 0.00076 0.00093 0.00367 0.00434 -0.90868 D69 -2.52816 0.00030 0.00283 -0.00036 0.00237 -2.52578 D70 -2.97808 -0.00024 0.00549 -0.00386 0.00145 -2.97663 D71 -2.08057 0.00023 -0.00198 -0.00532 -0.00753 -2.08810 D72 2.10090 -0.00031 -0.00109 -0.00890 -0.01007 2.09083 D73 3.10375 0.00020 0.00160 0.00550 0.00710 3.11085 D74 2.65384 -0.00033 0.00426 0.00200 0.00617 2.66001 D75 -2.73185 0.00014 -0.00321 0.00053 -0.00281 -2.73465 D76 1.44963 -0.00040 -0.00232 -0.00305 -0.00535 1.44428 D77 -2.15485 0.00076 0.00094 0.00770 0.00862 -2.14623 D78 -2.60477 0.00023 0.00359 0.00420 0.00769 -2.59708 D79 -1.70726 0.00070 -0.00388 0.00274 -0.00129 -1.70855 D80 2.47421 0.00016 -0.00298 -0.00084 -0.00383 2.47038 D81 1.93661 0.00080 0.00821 0.01027 0.01824 1.95485 D82 -1.94228 -0.00053 -0.00573 -0.00923 -0.01492 -1.95719 D83 0.28933 0.00033 -0.00117 0.00556 0.00439 0.29372 D84 -0.05848 -0.00018 0.00301 0.00408 0.00685 -0.05163 D85 1.11954 -0.00006 -0.01486 -0.00276 -0.01742 1.10212 D86 -1.62553 -0.00054 -0.00135 -0.00470 -0.00607 -1.63160 D87 2.21681 0.00110 0.01350 0.01667 0.02991 2.24673 D88 1.86900 0.00059 0.01767 0.01519 0.03237 1.90137 D89 3.04703 0.00071 -0.00019 0.00834 0.00810 3.05513 D90 0.30196 0.00024 0.01332 0.00640 0.01945 0.32141 D91 -1.37435 -0.00026 -0.01560 -0.00843 -0.02353 -1.39788 D92 -1.72216 -0.00078 -0.01142 -0.00991 -0.02107 -1.74323 D93 -0.54413 -0.00065 -0.02929 -0.01675 -0.04534 -0.58947 D94 2.99398 -0.00113 -0.01578 -0.01869 -0.03399 2.95999 D95 -0.45254 -0.00009 0.00702 0.00641 0.01355 -0.43899 D96 0.29030 -0.00028 -0.00210 -0.00317 -0.00516 0.28513 D97 -2.25061 -0.00125 -0.01423 -0.01710 -0.03091 -2.28151 D98 1.26754 0.00033 0.01261 0.01146 0.02380 1.29134 D99 -0.12789 0.00038 0.00444 0.00875 0.01335 -0.11454 D100 0.61494 0.00019 -0.00468 -0.00084 -0.00536 0.60958 D101 -1.92596 -0.00079 -0.01682 -0.01476 -0.03111 -1.95707 D102 1.59218 0.00080 0.01003 0.01380 0.02360 1.61578 D103 -1.24045 0.00030 0.02030 0.01233 0.03249 -1.20796 D104 -0.49762 0.00011 0.01118 0.00274 0.01378 -0.48384 D105 -3.03852 -0.00086 -0.00096 -0.01118 -0.01197 -3.05049 D106 0.47962 0.00072 0.02589 0.01738 0.04274 0.52236 D107 1.50524 0.00074 0.00651 0.01409 0.02065 1.52589 D108 2.24808 0.00055 -0.00261 0.00451 0.00194 2.25001 D109 -0.29283 -0.00043 -0.01475 -0.00942 -0.02381 -0.31664 D110 -3.05787 0.00116 0.01210 0.01914 0.03090 -3.02697 Item Value Threshold Converged? Maximum Force 0.003063 0.000450 NO RMS Force 0.000603 0.000300 NO Maximum Displacement 0.058992 0.001800 NO RMS Displacement 0.012013 0.001200 NO Predicted change in Energy=-8.602496D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433156 -0.745544 2.255964 2 6 0 -1.438128 -0.186356 1.471066 3 1 0 -0.663059 -1.536537 2.962398 4 1 0 0.460769 -0.179304 2.483939 5 6 0 -1.167363 0.764435 0.481863 6 1 0 -2.339061 -0.783582 1.336128 7 1 0 -1.968376 1.111385 -0.163909 8 1 0 -0.353268 1.466503 0.611262 9 6 0 -0.146719 -0.478078 -1.012620 10 6 0 0.832282 -1.125243 -0.250254 11 1 0 0.143048 0.299614 -1.712428 12 1 0 -1.057879 -0.998855 -1.278236 13 6 0 0.499835 -2.056019 0.731710 14 1 0 1.795485 -0.629355 -0.156467 15 1 0 1.261302 -2.488663 1.373013 16 1 0 -0.396578 -2.654240 0.629318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392380 0.000000 3 H 1.085161 2.155873 0.000000 4 H 1.082452 2.152154 1.825923 0.000000 5 C 2.442648 1.398514 3.420797 2.747684 0.000000 6 H 2.116605 1.089296 2.453707 3.085719 2.121084 7 H 3.414801 2.153704 4.299900 3.818078 1.085825 8 H 2.757640 2.155952 3.826495 2.622643 1.082772 9 C 3.291994 2.814522 4.145806 3.561492 2.195229 10 C 2.833131 2.999869 3.567400 2.916956 2.847009 11 H 4.143971 3.587606 5.086772 4.235540 2.597720 12 H 3.597918 2.891956 4.292780 4.139072 2.493818 13 C 2.216115 2.792487 2.568687 2.567857 3.285869 14 H 3.286360 3.647104 4.073664 2.992617 3.335954 15 H 2.586360 3.549247 2.671302 2.684800 4.156346 16 H 2.508074 2.807813 2.600679 3.209356 3.507590 6 7 8 9 10 6 H 0.000000 7 H 2.445080 0.000000 8 H 3.087343 1.826355 0.000000 9 C 3.227431 2.562252 2.541860 0.000000 10 C 3.562409 3.585198 2.977396 1.399453 0.000000 11 H 4.077729 2.741349 2.647167 1.085588 2.154811 12 H 2.919362 2.554182 3.185070 1.082577 2.155326 13 C 3.169187 4.114200 3.626356 2.439388 1.393240 14 H 4.398420 4.146912 3.098253 2.127920 1.087410 15 H 3.983877 5.074771 4.339406 3.422897 2.162861 16 H 2.787863 4.156884 4.121010 2.737529 2.149785 11 12 13 14 15 11 H 0.000000 12 H 1.821200 0.000000 13 C 3.413226 2.753897 0.000000 14 H 2.452457 3.088136 2.122013 0.000000 15 H 4.306382 3.824559 1.085488 2.466108 0.000000 16 H 3.807915 2.610820 1.082547 3.085896 1.824572 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100430 1.199157 0.283841 2 6 0 1.457091 -0.011412 -0.304409 3 1 0 1.357441 2.139290 -0.193308 4 1 0 0.941801 1.261343 1.352799 5 6 0 1.060409 -1.242512 0.227451 6 1 0 1.667117 0.010207 -1.373048 7 1 0 1.288394 -2.158493 -0.309222 8 1 0 0.946467 -1.360718 1.297704 9 6 0 -1.089087 -1.207597 -0.216933 10 6 0 -1.482760 0.035665 0.290798 11 1 0 -1.384735 -2.116907 0.297119 12 1 0 -0.924413 -1.330670 -1.279810 13 6 0 -1.043780 1.230674 -0.275211 14 1 0 -1.802504 0.068026 1.329633 15 1 0 -1.287593 2.186714 0.177367 16 1 0 -0.815797 1.277358 -1.332449 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4680247 3.6140397 2.2892406 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7272363163 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757991. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.552205733 A.U. after 13 cycles Convg = 0.2524D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001046823 -0.005226176 -0.005625709 2 6 0.004749959 -0.003292933 -0.005694080 3 1 -0.001280315 0.000493331 0.002170937 4 1 0.002139745 0.002152162 0.000423157 5 6 0.002127205 -0.007516871 -0.005797247 6 1 -0.003639006 0.002106237 0.003451401 7 1 -0.001179767 0.001977646 0.000919901 8 1 0.002039486 0.001692113 0.001123919 9 6 -0.001426786 0.004710087 0.006084024 10 6 -0.005127819 0.004052637 0.005873543 11 1 0.000748251 0.000084351 -0.001767243 12 1 -0.001552925 -0.002467549 -0.000860336 13 6 -0.000374574 0.005457139 0.004490965 14 1 0.003163729 -0.000574280 -0.001773994 15 1 0.002084557 -0.001402956 -0.001509953 16 1 -0.001424917 -0.002244937 -0.001509285 ------------------------------------------------------------------- Cartesian Forces: Max 0.007516871 RMS 0.003270555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002394379 RMS 0.000606841 Search for a local minimum. Step number 7 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 6 7 DE= -1.19D-03 DEPred=-8.60D-04 R= 1.39D+00 SS= 1.41D+00 RLast= 3.24D-01 DXNew= 2.4000D+00 9.7055D-01 Trust test= 1.39D+00 RLast= 3.24D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00877 0.01856 0.01913 0.02585 0.02770 Eigenvalues --- 0.03146 0.03596 0.03942 0.04037 0.04124 Eigenvalues --- 0.04353 0.04543 0.04891 0.05261 0.05429 Eigenvalues --- 0.05703 0.05942 0.06243 0.06501 0.06818 Eigenvalues --- 0.07538 0.07851 0.09445 0.09643 0.10074 Eigenvalues --- 0.10947 0.24613 0.25873 0.26276 0.26477 Eigenvalues --- 0.27188 0.27959 0.28434 0.29046 0.30641 Eigenvalues --- 0.31384 0.32294 0.32430 0.34084 0.36812 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.13273246D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.68378 -0.68378 Iteration 1 RMS(Cart)= 0.01097613 RMS(Int)= 0.00026422 Iteration 2 RMS(Cart)= 0.00011981 RMS(Int)= 0.00021799 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00021799 Iteration 1 RMS(Cart)= 0.00000477 RMS(Int)= 0.00001859 Iteration 2 RMS(Cart)= 0.00000378 RMS(Int)= 0.00002006 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00002298 Iteration 4 RMS(Cart)= 0.00000238 RMS(Int)= 0.00002605 Iteration 5 RMS(Cart)= 0.00000189 RMS(Int)= 0.00002880 Iteration 6 RMS(Cart)= 0.00000150 RMS(Int)= 0.00003114 Iteration 7 RMS(Cart)= 0.00000119 RMS(Int)= 0.00003306 Iteration 8 RMS(Cart)= 0.00000094 RMS(Int)= 0.00003463 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63122 -0.00028 0.00410 -0.00186 0.00231 2.63352 R2 2.05066 0.00093 0.00057 0.00193 0.00260 2.05325 R3 2.04554 0.00237 0.00010 0.00468 0.00484 2.05038 R4 5.35384 -0.00131 0.02161 -0.01544 0.00615 5.35999 R5 4.18785 -0.00146 0.00000 0.00000 0.00000 4.18785 R6 4.88751 0.00040 0.03441 0.01558 0.04998 4.93749 R7 4.73957 0.00010 0.01029 0.01365 0.02382 4.76339 R8 2.64281 0.00026 0.00579 -0.00182 0.00398 2.64678 R9 2.05847 0.00085 -0.00033 0.00202 0.00203 2.06050 R10 5.31868 -0.00117 0.02629 -0.01125 0.01499 5.33367 R11 5.66893 -0.00127 0.05552 -0.02978 0.02590 5.69483 R12 5.46501 -0.00020 0.03838 -0.00881 0.03000 5.49500 R13 5.27704 -0.00114 0.03504 -0.01085 0.02439 5.30142 R14 5.30600 -0.00009 0.04515 0.00161 0.04705 5.35305 R15 4.85411 0.00044 0.03296 0.01613 0.04912 4.90324 R16 5.51225 -0.00080 0.02078 -0.01506 0.00593 5.51818 R17 4.85255 -0.00010 -0.00059 0.00548 0.00495 4.85750 R18 2.05191 0.00081 0.00070 0.00148 0.00235 2.05426 R19 2.04614 0.00213 0.00083 0.00433 0.00514 2.05128 R20 4.14838 -0.00193 0.00000 0.00000 -0.00001 4.14837 R21 5.38007 -0.00151 0.02343 -0.02112 0.00237 5.38244 R22 4.90898 -0.00014 0.02229 0.00828 0.03054 4.93952 R23 4.71263 -0.00011 0.02137 0.01295 0.03438 4.74701 R24 5.98890 0.00100 0.06817 0.02603 0.09372 6.08262 R25 4.84195 -0.00003 0.03603 0.01290 0.04887 4.89082 R26 4.80342 -0.00032 0.01207 0.00776 0.01996 4.82338 R27 5.62646 -0.00074 0.02889 -0.02517 0.00399 5.63046 R28 2.64458 0.00050 0.00537 -0.00121 0.00415 2.64873 R29 2.05146 0.00121 0.00049 0.00182 0.00241 2.05388 R30 2.04577 0.00199 0.00091 0.00453 0.00548 2.05125 R31 2.63284 0.00014 0.00428 -0.00205 0.00208 2.63493 R32 2.05491 0.00239 0.00121 0.00280 0.00401 2.05892 R33 2.05127 0.00075 0.00047 0.00151 0.00210 2.05338 R34 2.04572 0.00194 0.00042 0.00464 0.00511 2.05083 A1 2.10226 -0.00012 -0.01046 0.00160 -0.00972 2.09254 A2 2.09983 -0.00022 -0.00714 -0.00549 -0.01304 2.08679 A3 2.15447 0.00023 0.01157 -0.00627 0.00526 2.15973 A4 2.00331 -0.00002 0.00444 0.00174 0.00552 2.00883 A5 2.18073 0.00090 0.01615 0.01051 0.02682 2.20755 A6 1.44020 0.00067 0.02242 0.00937 0.03197 1.47217 A7 1.44101 0.00044 0.01671 0.00911 0.02628 1.46730 A8 1.45394 -0.00004 0.00153 0.00328 0.00498 1.45892 A9 2.12075 0.00044 -0.00115 0.00164 0.00046 2.12121 A10 0.81626 0.00021 -0.00583 -0.00006 -0.00600 0.81027 A11 0.81998 0.00051 -0.00387 0.00081 -0.00322 0.81677 A12 0.73196 0.00045 -0.00286 -0.00076 -0.00380 0.72816 A13 2.13178 0.00008 -0.00806 0.00271 -0.00564 2.12614 A14 2.03376 -0.00009 0.00465 0.00507 0.00972 2.04348 A15 1.69577 0.00015 -0.01398 0.00653 -0.00753 1.68824 A16 1.90516 0.00021 -0.02058 0.00460 -0.01616 1.88901 A17 2.03225 0.00037 0.00042 0.00485 0.00529 2.03754 A18 1.70475 -0.00003 -0.01397 0.00406 -0.00991 1.69483 A19 1.88987 0.00008 -0.01765 0.00396 -0.01376 1.87611 A20 1.78580 0.00108 0.01466 0.01648 0.03107 1.81687 A21 1.96415 0.00120 0.01622 0.02312 0.03923 2.00338 A22 1.40701 0.00064 0.01587 0.01420 0.03053 1.43754 A23 1.35694 0.00050 0.02249 0.01838 0.04095 1.39790 A24 0.90018 0.00032 -0.00572 0.00226 -0.00348 0.89670 A25 1.01708 0.00041 -0.00918 0.00037 -0.00890 1.00818 A26 0.74817 0.00045 -0.00796 0.00271 -0.00530 0.74287 A27 0.75562 0.00044 -0.00827 0.00238 -0.00593 0.74968 A28 1.01094 0.00035 -0.00981 0.00050 -0.00934 1.00161 A29 0.95119 0.00009 -0.01220 -0.00280 -0.01504 0.93615 A30 2.08872 -0.00012 -0.00842 0.00189 -0.00756 2.08116 A31 2.09654 -0.00022 -0.00740 -0.00458 -0.01240 2.08414 A32 2.18156 0.00041 0.00847 -0.00534 0.00304 2.18460 A33 2.00264 -0.00017 -0.00037 0.00053 -0.00063 2.00201 A34 2.18619 0.00102 0.01805 0.01069 0.02887 2.21506 A35 1.49767 0.00051 0.01897 0.00354 0.02292 1.52059 A36 1.40865 0.00053 0.02329 0.01114 0.03469 1.44334 A37 1.40777 0.00010 0.01022 0.00699 0.01734 1.42511 A38 2.10575 0.00068 0.00585 0.00443 0.01008 2.11582 A39 0.80891 0.00044 -0.00454 0.00206 -0.00258 0.80633 A40 0.82080 0.00057 -0.00523 0.00152 -0.00383 0.81697 A41 0.73050 0.00062 -0.00281 0.00013 -0.00279 0.72771 A42 0.81919 0.00029 -0.00603 0.00076 -0.00544 0.81375 A43 0.82257 0.00053 -0.00421 0.00002 -0.00430 0.81827 A44 2.23583 0.00072 0.01033 0.00593 0.01626 2.25208 A45 0.73182 0.00054 -0.00368 -0.00043 -0.00428 0.72755 A46 2.21904 0.00008 0.00587 -0.01087 -0.00517 2.21387 A47 1.52969 0.00038 0.01269 0.00129 0.01432 1.54401 A48 1.35032 0.00040 0.01637 0.01074 0.02726 1.37758 A49 1.45602 0.00027 0.01514 0.00761 0.02286 1.47888 A50 2.04471 0.00091 0.01163 0.00764 0.01913 2.06384 A51 2.08947 -0.00013 -0.00730 0.00117 -0.00661 2.08286 A52 2.09439 -0.00029 -0.00987 -0.00316 -0.01346 2.08092 A53 1.99447 0.00002 0.00174 0.00234 0.00337 1.99783 A54 0.88905 0.00027 -0.00435 0.00330 -0.00111 0.88794 A55 0.98786 0.00041 -0.00646 0.00231 -0.00424 0.98362 A56 1.67846 0.00003 -0.01215 0.00796 -0.00430 1.67417 A57 1.83198 0.00059 0.01194 0.00936 0.02128 1.85326 A58 0.74404 0.00043 -0.00642 0.00244 -0.00406 0.73999 A59 0.73798 0.00047 -0.00636 0.00314 -0.00332 0.73466 A60 2.06937 0.00060 0.00747 0.01081 0.01820 2.08757 A61 0.99352 0.00041 -0.00646 0.00179 -0.00476 0.98876 A62 0.92201 0.00015 -0.00796 -0.00108 -0.00917 0.91284 A63 1.84581 0.00022 -0.01400 0.00882 -0.00532 1.84050 A64 1.45462 0.00008 0.01349 0.00752 0.02102 1.47564 A65 1.66552 0.00016 -0.00856 0.00810 -0.00049 1.66503 A66 1.87264 0.00048 0.00776 0.00694 0.01468 1.88732 A67 1.85728 0.00034 -0.01288 0.00772 -0.00528 1.85201 A68 1.50153 0.00002 0.00929 0.00432 0.01378 1.51530 A69 2.12465 -0.00003 -0.00693 0.00313 -0.00393 2.12072 A70 2.04402 0.00007 0.00115 0.00364 0.00485 2.04887 A71 2.04342 0.00017 0.00274 0.00309 0.00568 2.04911 A72 0.72917 -0.00012 -0.00942 -0.00300 -0.01253 0.71664 A73 0.82370 0.00017 -0.00766 0.00043 -0.00734 0.81636 A74 0.82228 0.00044 -0.00457 -0.00011 -0.00483 0.81745 A75 2.21089 0.00081 0.01532 0.00970 0.02514 2.23603 A76 0.72685 0.00058 -0.00129 -0.00004 -0.00156 0.72528 A77 0.86011 -0.00012 -0.01081 -0.00246 -0.01322 0.84689 A78 2.19566 0.00008 0.00545 -0.00851 -0.00321 2.19244 A79 1.45567 0.00067 0.02321 0.00921 0.03260 1.48827 A80 1.38881 0.00018 0.00616 0.00757 0.01399 1.40280 A81 1.11831 0.00041 -0.00978 -0.00339 -0.01334 1.10497 A82 1.46945 0.00043 0.01783 0.00849 0.02663 1.49607 A83 2.04408 0.00082 0.00591 0.00708 0.01291 2.05699 A84 1.65082 0.00011 0.00620 -0.00570 0.00037 1.65119 A85 2.31277 0.00054 0.01255 0.00677 0.01957 2.33233 A86 1.04506 0.00024 0.01156 0.00766 0.01945 1.06451 A87 2.11213 -0.00028 -0.00920 -0.00231 -0.01199 2.10014 A88 2.09451 -0.00006 -0.00680 -0.00233 -0.00972 2.08479 A89 2.00040 -0.00006 0.00295 0.00174 0.00380 2.00420 D1 -3.05846 -0.00063 -0.00548 -0.01451 -0.01978 -3.07825 D2 -0.36482 0.00034 -0.01267 0.01799 0.00565 -0.35917 D3 -2.24349 -0.00097 -0.02314 -0.00620 -0.02896 -2.27245 D4 -1.91610 -0.00048 -0.02288 -0.00256 -0.02519 -1.94129 D5 0.51804 0.00033 0.03139 -0.00921 0.02184 0.53988 D6 -3.07150 0.00130 0.02420 0.02329 0.04728 -3.02422 D7 1.33302 0.00000 0.01373 -0.00090 0.01267 1.34568 D8 1.66041 0.00049 0.01399 0.00274 0.01644 1.67685 D9 -1.27893 0.00039 0.02623 -0.00467 0.02151 -1.25742 D10 1.41472 0.00136 0.01904 0.02782 0.04695 1.46166 D11 -0.46396 0.00005 0.00857 0.00363 0.01234 -0.45162 D12 -0.13657 0.00054 0.00883 0.00727 0.01611 -0.12045 D13 2.55076 0.00000 -0.00311 0.00208 -0.00094 2.54982 D14 2.99626 0.00043 -0.00289 0.00470 0.00190 2.99817 D15 2.20359 -0.00006 -0.00303 -0.00528 -0.00823 2.19536 D16 -1.98128 0.00020 -0.00284 0.00421 0.00144 -1.97984 D17 3.05608 0.00006 0.00365 0.00033 0.00391 3.05999 D18 -2.78160 0.00050 0.00387 0.00294 0.00675 -2.77484 D19 2.70891 0.00000 0.00373 -0.00703 -0.00338 2.70553 D20 -1.47596 0.00026 0.00392 0.00246 0.00629 -1.46966 D21 2.03119 -0.00022 0.00277 0.00185 0.00464 2.03584 D22 2.47670 0.00021 0.00299 0.00446 0.00749 2.48419 D23 1.68403 -0.00028 0.00285 -0.00551 -0.00265 1.68138 D24 -2.50084 -0.00002 0.00304 0.00398 0.00703 -2.49382 D25 3.05051 0.00081 0.00696 0.01693 0.02372 3.07423 D26 -0.56990 -0.00043 -0.03449 0.01201 -0.02211 -0.59201 D27 1.17896 -0.00017 -0.01997 0.01435 -0.00559 1.17337 D28 0.35651 -0.00005 0.01317 -0.01560 -0.00271 0.35380 D29 3.01928 -0.00128 -0.02828 -0.02051 -0.04854 2.97075 D30 -1.51505 -0.00103 -0.01376 -0.01817 -0.03202 -1.54706 D31 2.19365 0.00110 0.02826 0.01067 0.03865 2.23230 D32 -1.42676 -0.00014 -0.01319 0.00575 -0.00718 -1.43394 D33 0.32210 0.00012 0.00133 0.00809 0.00934 0.33144 D34 1.84186 0.00066 0.03108 0.00888 0.03954 1.88140 D35 -1.77855 -0.00057 -0.01037 0.00396 -0.00629 -1.78483 D36 -0.02969 -0.00031 0.00415 0.00630 0.01024 -0.01946 D37 -2.71746 -0.00009 -0.00371 0.00707 0.00334 -2.71413 D38 -1.69566 0.00027 -0.00377 0.00603 0.00217 -1.69349 D39 -2.08133 -0.00012 -0.00921 -0.00282 -0.01217 -2.09351 D40 1.48496 -0.00033 -0.00822 -0.00477 -0.01296 1.47200 D41 2.50676 0.00003 -0.00829 -0.00581 -0.01413 2.49263 D42 2.12109 -0.00036 -0.01372 -0.01466 -0.02847 2.09262 D43 3.11001 0.00008 0.00469 0.00814 0.01294 3.12295 D44 -2.15137 0.00043 0.00462 0.00710 0.01177 -2.13960 D45 -2.53704 0.00004 -0.00081 -0.00174 -0.00257 -2.53961 D46 2.65469 -0.00031 0.00477 0.00630 0.01115 2.66584 D47 -2.60669 0.00004 0.00471 0.00526 0.00998 -2.59671 D48 -2.99237 -0.00035 -0.00073 -0.00359 -0.00436 -2.99672 D49 -2.42228 -0.00009 -0.00332 -0.00392 -0.00736 -2.42964 D50 2.42196 0.00050 -0.00149 0.00333 0.00177 2.42373 D51 -3.08824 0.00017 -0.00692 -0.00329 -0.01037 -3.09861 D52 3.07478 0.00006 0.00567 0.00484 0.01057 3.08535 D53 1.63584 0.00066 0.00749 0.01210 0.01970 1.65553 D54 2.40882 0.00033 0.00206 0.00548 0.00756 2.41638 D55 -1.73905 -0.00064 -0.00002 -0.00498 -0.00503 -1.74408 D56 3.10519 -0.00005 0.00180 0.00228 0.00410 3.10929 D57 -2.40501 -0.00038 -0.00363 -0.00434 -0.00804 -2.41305 D58 2.69303 0.00024 0.00596 -0.00433 0.00165 2.69467 D59 1.68066 -0.00029 0.00161 -0.00410 -0.00237 1.67829 D60 2.20859 -0.00001 -0.00022 -0.00616 -0.00637 2.20222 D61 3.05704 0.00017 0.00458 0.00088 0.00546 3.06250 D62 2.04467 -0.00036 0.00023 0.00111 0.00144 2.04611 D63 2.57260 -0.00008 -0.00160 -0.00095 -0.00256 2.57004 D64 -2.77820 0.00058 0.00560 0.00307 0.00864 -2.76956 D65 2.49262 0.00005 0.00125 0.00330 0.00462 2.49725 D66 3.02055 0.00033 -0.00058 0.00124 0.00062 3.02118 D67 0.92901 -0.00027 -0.00706 -0.00091 -0.00790 0.92111 D68 -0.90868 0.00031 0.00296 0.00201 0.00487 -0.90381 D69 -2.52578 0.00007 0.00162 -0.00366 -0.00215 -2.52794 D70 -2.97663 -0.00043 0.00099 -0.00586 -0.00503 -2.98166 D71 -2.08810 0.00001 -0.00515 -0.00244 -0.00784 -2.09594 D72 2.09083 -0.00039 -0.00689 -0.01123 -0.01826 2.07257 D73 3.11085 0.00012 0.00485 0.00834 0.01326 3.12411 D74 2.66001 -0.00038 0.00422 0.00614 0.01038 2.67039 D75 -2.73465 0.00006 -0.00192 0.00956 0.00757 -2.72708 D76 1.44428 -0.00034 -0.00366 0.00077 -0.00285 1.44143 D77 -2.14623 0.00050 0.00589 0.00664 0.01258 -2.13365 D78 -2.59708 0.00000 0.00526 0.00444 0.00970 -2.58737 D79 -1.70855 0.00044 -0.00088 0.00786 0.00689 -1.70166 D80 2.47038 0.00004 -0.00262 -0.00093 -0.00353 2.46686 D81 1.95485 0.00028 0.01247 0.00697 0.01947 1.97432 D82 -1.95719 -0.00013 -0.01020 -0.00628 -0.01662 -1.97381 D83 0.29372 0.00026 0.00300 0.01191 0.01483 0.30855 D84 -0.05163 -0.00023 0.00468 0.00956 0.01409 -0.03754 D85 1.10212 0.00016 -0.01191 0.02289 0.01092 1.11305 D86 -1.63160 -0.00047 -0.00415 -0.00475 -0.00897 -1.64056 D87 2.24673 0.00078 0.02045 0.00514 0.02542 2.27215 D88 1.90137 0.00029 0.02213 0.00278 0.02468 1.92606 D89 3.05513 0.00068 0.00554 0.01612 0.02152 3.07665 D90 0.32141 0.00006 0.01330 -0.01152 0.00163 0.32304 D91 -1.39788 -0.00011 -0.01609 0.00657 -0.00920 -1.40707 D92 -1.74323 -0.00060 -0.01441 0.00422 -0.00993 -1.75316 D93 -0.58947 -0.00021 -0.03100 0.01755 -0.01310 -0.60257 D94 2.95999 -0.00084 -0.02324 -0.01009 -0.03299 2.92700 D95 -0.43899 -0.00007 0.00927 -0.00076 0.00857 -0.43042 D96 0.28513 -0.00017 -0.00353 -0.00403 -0.00756 0.27758 D97 -2.28151 -0.00087 -0.02113 -0.00529 -0.02612 -2.30763 D98 1.29134 0.00020 0.01627 0.00209 0.01812 1.30946 D99 -0.11454 0.00038 0.00913 0.00292 0.01208 -0.10246 D100 0.60958 0.00027 -0.00367 -0.00034 -0.00404 0.60554 D101 -1.95707 -0.00043 -0.02127 -0.00160 -0.02260 -1.97967 D102 1.61578 0.00065 0.01614 0.00577 0.02164 1.63742 D103 -1.20796 0.00004 0.02222 -0.01464 0.00758 -1.20038 D104 -0.48384 -0.00007 0.00942 -0.01791 -0.00855 -0.49239 D105 -3.05049 -0.00077 -0.00818 -0.01916 -0.02711 -3.07759 D106 0.52236 0.00030 0.02923 -0.01179 0.01713 0.53950 D107 1.52589 0.00064 0.01412 0.01312 0.02728 1.55318 D108 2.25001 0.00054 0.00132 0.00985 0.01116 2.26117 D109 -0.31664 -0.00016 -0.01628 0.00859 -0.00740 -0.32403 D110 -3.02697 0.00091 0.02113 0.01597 0.03684 -2.99013 Item Value Threshold Converged? Maximum Force 0.002394 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.056377 0.001800 NO RMS Displacement 0.011000 0.001200 NO Predicted change in Energy=-5.864201D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.440765 -0.751464 2.253266 2 6 0 -1.447246 -0.184598 1.473662 3 1 0 -0.685944 -1.526372 2.974349 4 1 0 0.447893 -0.173082 2.483515 5 6 0 -1.167072 0.762505 0.480572 6 1 0 -2.368894 -0.756156 1.360544 7 1 0 -1.975936 1.130666 -0.145457 8 1 0 -0.351932 1.464053 0.627772 9 6 0 -0.145371 -0.480086 -1.013117 10 6 0 0.840059 -1.121624 -0.250241 11 1 0 0.148038 0.284849 -1.727300 12 1 0 -1.045698 -1.023914 -1.281295 13 6 0 0.508960 -2.053824 0.732393 14 1 0 1.810062 -0.631920 -0.170435 15 1 0 1.283824 -2.495606 1.352972 16 1 0 -0.380841 -2.663265 0.611544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393600 0.000000 3 H 1.086535 2.152208 0.000000 4 H 1.085014 2.147437 1.832458 0.000000 5 C 2.441734 1.400618 3.418972 2.737740 0.000000 6 H 2.124772 1.090371 2.455589 3.087933 2.127218 7 H 3.413654 2.151972 4.296176 3.806075 1.087068 8 H 2.749297 2.152508 3.815839 2.600714 1.085491 9 C 3.290920 2.822456 4.157742 3.559866 2.195224 10 C 2.836384 3.013573 3.590333 2.920094 2.848263 11 H 4.155182 3.607142 5.107011 4.246243 2.613880 12 H 3.596289 2.907831 4.300279 4.138662 2.512011 13 C 2.216117 2.805392 2.594681 2.570476 3.286975 14 H 3.309809 3.676031 4.113363 3.018192 3.351351 15 H 2.612808 3.579674 2.729151 2.714963 4.169324 16 H 2.520679 2.832712 2.639785 3.223676 3.517273 6 7 8 9 10 6 H 0.000000 7 H 2.445926 0.000000 8 H 3.087784 1.829322 0.000000 9 C 3.264128 2.588112 2.552422 0.000000 10 C 3.609096 3.607439 2.979509 1.401650 0.000000 11 H 4.117453 2.780090 2.680832 1.086864 2.153779 12 H 2.966792 2.607238 3.211826 1.085475 2.151441 13 C 3.218783 4.133559 3.623195 2.439591 1.394343 14 H 4.452303 4.176256 3.115197 2.134686 1.089534 15 H 4.045750 5.101096 4.345171 3.421008 2.157556 16 H 2.854895 4.184650 4.127451 2.731527 2.147074 11 12 13 14 15 11 H 0.000000 12 H 1.826688 0.000000 13 C 3.413173 2.744561 0.000000 14 H 2.454917 3.089180 2.128327 0.000000 15 H 4.302211 3.812075 1.086601 2.463944 0.000000 16 H 3.800169 2.590819 1.085251 3.088350 1.830009 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.089213 1.208285 0.279206 2 6 0 1.467007 -0.000505 -0.302361 3 1 0 1.366206 2.146581 -0.193480 4 1 0 0.935173 1.261233 1.351923 5 6 0 1.068718 -1.232885 0.230871 6 1 0 1.720110 0.016481 -1.362813 7 1 0 1.334226 -2.148351 -0.291762 8 1 0 0.961423 -1.338939 1.305827 9 6 0 -1.079096 -1.215928 -0.222574 10 6 0 -1.487308 0.022346 0.291879 11 1 0 -1.386239 -2.129030 0.280597 12 1 0 -0.926970 -1.321367 -1.292152 13 6 0 -1.057303 1.223073 -0.271633 14 1 0 -1.828133 0.047571 1.326426 15 1 0 -1.337396 2.171686 0.178238 16 1 0 -0.845781 1.267824 -1.335129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4744583 3.5852702 2.2790935 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3233679560 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.553026935 A.U. after 12 cycles Convg = 0.4154D-08 -V/T = 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001497566 -0.003470375 -0.004374863 2 6 0.004807463 -0.003111760 -0.006319341 3 1 0.000111643 0.000466886 0.001299498 4 1 0.001401454 0.000009181 0.000022220 5 6 0.001807903 -0.006304621 -0.003982533 6 1 -0.001994897 0.001566779 0.002638400 7 1 -0.000007649 0.001366932 0.000283858 8 1 0.001241255 0.000182447 -0.000444864 9 6 -0.000983623 0.003169881 0.005753173 10 6 -0.005313538 0.004613704 0.005352367 11 1 -0.000256972 0.000050892 -0.000945778 12 1 -0.000791097 -0.000246515 -0.000083562 13 6 -0.000330225 0.004197156 0.002560712 14 1 0.001413896 -0.000668085 -0.001145583 15 1 0.000648611 -0.000899430 -0.000553243 16 1 -0.000256659 -0.000923072 -0.000060461 ------------------------------------------------------------------- Cartesian Forces: Max 0.006319341 RMS 0.002663288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001618068 RMS 0.000418250 Search for a local minimum. Step number 8 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 6 7 8 DE= -8.21D-04 DEPred=-5.86D-04 R= 1.40D+00 SS= 1.41D+00 RLast= 2.75D-01 DXNew= 2.4000D+00 8.2545D-01 Trust test= 1.40D+00 RLast= 2.75D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00803 0.01842 0.01916 0.02259 0.02633 Eigenvalues --- 0.02901 0.03559 0.03926 0.04026 0.04153 Eigenvalues --- 0.04345 0.04522 0.04827 0.05303 0.05408 Eigenvalues --- 0.05711 0.05975 0.06231 0.06505 0.06845 Eigenvalues --- 0.07647 0.08255 0.09455 0.09675 0.10064 Eigenvalues --- 0.10863 0.24214 0.25808 0.26033 0.26391 Eigenvalues --- 0.26916 0.27846 0.28347 0.28976 0.30441 Eigenvalues --- 0.31246 0.32236 0.32386 0.34057 0.36600 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.03002260D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.69130 -2.77558 1.08428 Iteration 1 RMS(Cart)= 0.00916230 RMS(Int)= 0.00037847 Iteration 2 RMS(Cart)= 0.00012517 RMS(Int)= 0.00034544 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00034544 Iteration 1 RMS(Cart)= 0.00000810 RMS(Int)= 0.00003210 Iteration 2 RMS(Cart)= 0.00000645 RMS(Int)= 0.00003460 Iteration 3 RMS(Cart)= 0.00000514 RMS(Int)= 0.00003961 Iteration 4 RMS(Cart)= 0.00000410 RMS(Int)= 0.00004490 Iteration 5 RMS(Cart)= 0.00000326 RMS(Int)= 0.00004969 Iteration 6 RMS(Cart)= 0.00000260 RMS(Int)= 0.00005377 Iteration 7 RMS(Cart)= 0.00000207 RMS(Int)= 0.00005715 Iteration 8 RMS(Cart)= 0.00000165 RMS(Int)= 0.00005991 Iteration 9 RMS(Cart)= 0.00000131 RMS(Int)= 0.00006215 Iteration 10 RMS(Cart)= 0.00000105 RMS(Int)= 0.00006396 Iteration 11 RMS(Cart)= 0.00000083 RMS(Int)= 0.00006541 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63352 -0.00029 -0.00260 -0.00017 -0.00262 2.63090 R2 2.05325 0.00042 0.00349 -0.00191 0.00165 2.05490 R3 2.05038 0.00126 0.00803 -0.00364 0.00438 2.05475 R4 5.35999 -0.00125 -0.02387 -0.00169 -0.02544 5.33454 R5 4.18785 -0.00107 0.00000 0.00000 0.00007 4.18792 R6 4.93749 -0.00002 0.02996 0.00811 0.03789 4.97538 R7 4.76339 -0.00030 0.02397 -0.00344 0.02065 4.78404 R8 2.64678 -0.00018 -0.00245 -0.00095 -0.00305 2.64373 R9 2.06050 0.00043 0.00395 -0.00236 0.00199 2.06250 R10 5.33367 -0.00136 -0.01633 -0.00098 -0.01739 5.31628 R11 5.69483 -0.00153 -0.04424 -0.00141 -0.04553 5.64930 R12 5.49500 -0.00057 -0.01012 -0.00508 -0.01608 5.47893 R13 5.30142 -0.00105 -0.01432 0.00406 -0.01012 5.29130 R14 5.35305 -0.00027 0.00799 0.00615 0.01356 5.36661 R15 4.90324 0.00003 0.03082 0.00795 0.03854 4.94178 R16 5.51818 -0.00081 -0.02292 -0.00796 -0.03146 5.48672 R17 4.85750 -0.00049 0.00931 -0.01118 -0.00210 4.85540 R18 2.05426 0.00044 0.00287 -0.00192 0.00087 2.05513 R19 2.05128 0.00111 0.00737 -0.00329 0.00407 2.05535 R20 4.14837 -0.00162 -0.00001 0.00000 0.00006 4.14843 R21 5.38244 -0.00161 -0.03314 -0.00394 -0.03709 5.34534 R22 4.93952 -0.00055 0.01631 0.00283 0.01896 4.95847 R23 4.74701 -0.00064 0.02426 -0.00310 0.02125 4.76826 R24 6.08262 0.00031 0.05041 0.01794 0.06774 6.15036 R25 4.89082 -0.00044 0.02552 0.00744 0.03293 4.92375 R26 4.82338 -0.00081 0.01463 -0.00926 0.00542 4.82880 R27 5.63046 -0.00104 -0.03905 -0.01572 -0.05535 5.57511 R28 2.64873 -0.00016 -0.00149 -0.00245 -0.00358 2.64516 R29 2.05388 0.00072 0.00330 -0.00179 0.00157 2.05545 R30 2.05125 0.00092 0.00783 -0.00366 0.00426 2.05551 R31 2.63493 -0.00012 -0.00326 0.00025 -0.00272 2.63221 R32 2.05892 0.00088 0.00487 -0.00218 0.00269 2.06161 R33 2.05338 0.00042 0.00281 -0.00152 0.00132 2.05470 R34 2.05083 0.00086 0.00798 -0.00391 0.00426 2.05509 A1 2.09254 0.00015 0.00015 0.00223 0.00337 2.09591 A2 2.08679 0.00010 -0.01072 0.00179 -0.00828 2.07851 A3 2.15973 0.00010 -0.00945 0.00060 -0.00889 2.15084 A4 2.00883 -0.00044 0.00229 -0.00501 -0.00204 2.00679 A5 2.20755 0.00057 0.01976 0.00549 0.02503 2.23258 A6 1.47217 0.00031 0.01852 0.00459 0.02296 1.49514 A7 1.46730 0.00028 0.01796 0.00492 0.02233 1.48963 A8 1.45892 -0.00017 0.00600 -0.00502 0.00066 1.45958 A9 2.12121 0.00011 0.00261 -0.00609 -0.00363 2.11759 A10 0.81027 0.00020 -0.00090 -0.00030 -0.00111 0.80916 A11 0.81677 0.00031 0.00070 0.00002 0.00088 0.81765 A12 0.72816 0.00017 -0.00188 -0.00243 -0.00410 0.72406 A13 2.12614 0.00015 0.00323 0.00002 0.00353 2.12967 A14 2.04348 -0.00017 0.00907 0.00036 0.00790 2.05138 A15 1.68824 0.00016 0.00943 -0.00041 0.00898 1.69722 A16 1.88901 0.00024 0.00530 -0.00120 0.00403 1.89304 A17 2.03754 0.00028 0.00828 0.00264 0.00972 2.04726 A18 1.69483 0.00002 0.00539 -0.00088 0.00430 1.69913 A19 1.87611 0.00011 0.00472 -0.00022 0.00437 1.88048 A20 1.81687 0.00076 0.02930 0.00747 0.03651 1.85338 A21 2.00338 0.00081 0.04063 0.00916 0.04977 2.05315 A22 1.43754 0.00053 0.02647 0.00779 0.03394 1.47147 A23 1.39790 0.00040 0.03360 0.00987 0.04343 1.44133 A24 0.89670 0.00020 0.00317 -0.00037 0.00275 0.89945 A25 1.00818 0.00029 -0.00049 -0.00040 -0.00103 1.00715 A26 0.74287 0.00029 0.00366 -0.00028 0.00351 0.74638 A27 0.74968 0.00028 0.00307 -0.00057 0.00240 0.75209 A28 1.00161 0.00029 -0.00024 -0.00010 -0.00040 1.00121 A29 0.93615 0.00021 -0.00611 0.00059 -0.00567 0.93048 A30 2.08116 0.00002 0.00057 0.00218 0.00387 2.08503 A31 2.08414 0.00009 -0.00924 0.00044 -0.00796 2.07618 A32 2.18460 0.00027 -0.00828 -0.00076 -0.00923 2.17537 A33 2.00201 -0.00041 -0.00047 -0.00292 -0.00239 1.99961 A34 2.21506 0.00060 0.02021 0.00541 0.02526 2.24033 A35 1.52059 0.00024 0.00870 0.00162 0.01020 1.53080 A36 1.44334 0.00028 0.02174 0.00700 0.02836 1.47169 A37 1.42511 -0.00007 0.01312 -0.00150 0.01148 1.43659 A38 2.11582 0.00028 0.00777 -0.00450 0.00309 2.11891 A39 0.80633 0.00030 0.00284 -0.00014 0.00283 0.80916 A40 0.81697 0.00037 0.00181 -0.00017 0.00180 0.81877 A41 0.72771 0.00031 -0.00026 -0.00188 -0.00195 0.72576 A42 0.81375 0.00022 0.00036 -0.00036 0.00015 0.81390 A43 0.81827 0.00038 -0.00060 0.00003 -0.00035 0.81792 A44 2.25208 0.00041 0.01111 0.00248 0.01342 2.26550 A45 0.72755 0.00028 -0.00139 -0.00160 -0.00279 0.72476 A46 2.21387 0.00008 -0.01804 -0.00222 -0.02040 2.19347 A47 1.54401 0.00013 0.00411 -0.00059 0.00341 1.54742 A48 1.37758 0.00014 0.02015 0.00220 0.02206 1.39964 A49 1.47888 0.00008 0.01466 0.00400 0.01837 1.49725 A50 2.06384 0.00050 0.01392 -0.00008 0.01355 2.07739 A51 2.08286 0.00002 0.00041 0.00170 0.00288 2.08574 A52 2.08092 0.00008 -0.00712 0.00135 -0.00480 2.07612 A53 1.99783 -0.00035 0.00293 -0.00333 0.00037 1.99820 A54 0.88794 0.00021 0.00502 0.00030 0.00549 0.89343 A55 0.98362 0.00037 0.00308 0.00104 0.00427 0.98789 A56 1.67417 0.00008 0.01199 0.00040 0.01231 1.68647 A57 1.85326 0.00032 0.01705 0.00463 0.02145 1.87471 A58 0.73999 0.00034 0.00331 0.00039 0.00385 0.74384 A59 0.73466 0.00034 0.00447 0.00055 0.00523 0.73990 A60 2.08757 0.00032 0.01893 0.00355 0.02242 2.10999 A61 0.98876 0.00039 0.00219 0.00120 0.00352 0.99228 A62 0.91284 0.00032 -0.00288 0.00208 -0.00070 0.91213 A63 1.84050 0.00029 0.01321 0.00227 0.01555 1.85605 A64 1.47564 0.00002 0.01417 0.00481 0.01875 1.49439 A65 1.66503 0.00023 0.01274 0.00204 0.01496 1.67999 A66 1.88732 0.00025 0.01253 0.00204 0.01425 1.90157 A67 1.85201 0.00039 0.01150 0.00193 0.01357 1.86557 A68 1.51530 -0.00004 0.00857 0.00171 0.00995 1.52525 A69 2.12072 0.00011 0.00434 0.00113 0.00519 2.12591 A70 2.04887 0.00000 0.00638 0.00044 0.00614 2.05501 A71 2.04911 0.00003 0.00527 0.00058 0.00514 2.05424 A72 0.71664 -0.00011 -0.00626 -0.00353 -0.00982 0.70683 A73 0.81636 0.00016 -0.00025 -0.00077 -0.00098 0.81538 A74 0.81745 0.00034 -0.00091 0.00007 -0.00061 0.81685 A75 2.23603 0.00047 0.01823 0.00454 0.02259 2.25861 A76 0.72528 0.00024 -0.00059 -0.00203 -0.00235 0.72293 A77 0.84689 -0.00004 -0.00522 -0.00227 -0.00764 0.83924 A78 2.19244 -0.00005 -0.01407 -0.00239 -0.01635 2.17610 A79 1.48827 0.00028 0.01834 0.00464 0.02283 1.51110 A80 1.40280 0.00008 0.01389 -0.00022 0.01333 1.41613 A81 1.10497 0.00026 -0.00706 -0.00272 -0.00982 1.09515 A82 1.49607 0.00017 0.01676 0.00376 0.02008 1.51616 A83 2.05699 0.00046 0.01246 -0.00060 0.01183 2.06882 A84 1.65119 -0.00007 -0.00921 -0.00225 -0.01169 1.63950 A85 2.33233 0.00023 0.01320 0.00233 0.01527 2.34760 A86 1.06451 0.00025 0.01457 0.00372 0.01821 1.08273 A87 2.10014 0.00007 -0.00568 0.00114 -0.00358 2.09656 A88 2.08479 0.00007 -0.00566 0.00110 -0.00379 2.08100 A89 2.00420 -0.00035 0.00175 -0.00387 -0.00160 2.00260 D1 -3.07825 -0.00040 -0.02478 -0.00552 -0.03059 -3.10883 D2 -0.35917 0.00035 0.02965 0.00306 0.03249 -0.32668 D3 -2.27245 -0.00057 -0.01229 -0.00551 -0.01834 -2.29079 D4 -1.94129 -0.00033 -0.00632 -0.00557 -0.01239 -1.95368 D5 0.53988 0.00015 -0.01284 -0.00183 -0.01401 0.52587 D6 -3.02422 0.00090 0.04159 0.00675 0.04906 -2.97516 D7 1.34568 -0.00003 -0.00035 -0.00182 -0.00177 1.34391 D8 1.67685 0.00022 0.00562 -0.00188 0.00418 1.68103 D9 -1.25742 0.00023 -0.00522 0.00335 -0.00184 -1.25926 D10 1.46166 0.00099 0.04921 0.01193 0.06124 1.52290 D11 -0.45162 0.00006 0.00727 0.00336 0.01040 -0.44122 D12 -0.12045 0.00031 0.01324 0.00330 0.01635 -0.10410 D13 2.54982 0.00017 0.00335 0.00411 0.00738 2.55720 D14 2.99817 0.00039 0.00781 0.00406 0.01175 3.00991 D15 2.19536 0.00014 -0.00912 0.00122 -0.00831 2.18705 D16 -1.97984 0.00027 0.00694 0.00322 0.01026 -1.96958 D17 3.05999 0.00002 0.00083 0.00129 0.00216 3.06215 D18 -2.77484 0.00025 0.00529 0.00123 0.00653 -2.76832 D19 2.70553 -0.00001 -0.01164 -0.00161 -0.01353 2.69200 D20 -1.46966 0.00012 0.00442 0.00039 0.00504 -1.46462 D21 2.03584 0.00004 0.00346 0.00473 0.00812 2.04396 D22 2.48419 0.00026 0.00792 0.00468 0.01248 2.49667 D23 1.68138 0.00000 -0.00901 0.00184 -0.00757 1.67380 D24 -2.49382 0.00014 0.00706 0.00384 0.01100 -2.48282 D25 3.07423 0.00053 0.02908 0.00619 0.03534 3.10957 D26 -0.59201 -0.00022 0.01730 0.00469 0.02127 -0.57074 D27 1.17337 -0.00006 0.02222 0.00238 0.02436 1.19773 D28 0.35380 -0.00012 -0.02546 -0.00185 -0.02719 0.32661 D29 2.97075 -0.00088 -0.03724 -0.00335 -0.04126 2.92949 D30 -1.54706 -0.00072 -0.03233 -0.00566 -0.03816 -1.58523 D31 2.23230 0.00068 0.02055 0.00853 0.02955 2.26185 D32 -1.43394 -0.00008 0.00877 0.00703 0.01548 -1.41846 D33 0.33144 0.00008 0.01368 0.00472 0.01858 0.35002 D34 1.88140 0.00048 0.01760 0.01024 0.02860 1.91001 D35 -1.78483 -0.00028 0.00582 0.00875 0.01453 -1.77030 D36 -0.01946 -0.00011 0.01074 0.00643 0.01763 -0.00183 D37 -2.71413 -0.00009 0.01152 0.00262 0.01423 -2.69990 D38 -1.69349 0.00001 0.00964 0.00044 0.01024 -1.68326 D39 -2.09351 -0.00023 -0.00599 -0.00698 -0.01279 -2.10630 D40 1.47200 -0.00018 -0.00888 0.00028 -0.00890 1.46310 D41 2.49263 -0.00009 -0.01076 -0.00190 -0.01289 2.47974 D42 2.09262 -0.00033 -0.02639 -0.00933 -0.03592 2.05670 D43 3.12295 0.00005 0.01445 0.00568 0.02019 -3.14005 D44 -2.13960 0.00015 0.01257 0.00350 0.01619 -2.12341 D45 -2.53961 -0.00009 -0.00306 -0.00392 -0.00684 -2.54645 D46 2.66584 -0.00011 0.01130 0.00702 0.01842 2.68426 D47 -2.59671 -0.00001 0.00942 0.00483 0.01442 -2.58229 D48 -2.99672 -0.00025 -0.00621 -0.00259 -0.00861 -3.00533 D49 -2.42964 0.00019 -0.00719 0.00307 -0.00413 -2.43376 D50 2.42373 0.00027 0.00536 0.00030 0.00570 2.42944 D51 -3.09861 0.00014 -0.00656 -0.00218 -0.00870 -3.10730 D52 3.08535 0.00011 0.00889 0.00419 0.01305 3.09840 D53 1.65553 0.00019 0.02144 0.00142 0.02288 1.67842 D54 2.41638 0.00006 0.00952 -0.00105 0.00848 2.42486 D55 -1.74408 -0.00007 -0.00847 0.00604 -0.00249 -1.74657 D56 3.10929 0.00002 0.00408 0.00327 0.00734 3.11663 D57 -2.41305 -0.00011 -0.00784 0.00080 -0.00706 -2.42011 D58 2.69467 0.00011 -0.00667 -0.00148 -0.00848 2.68619 D59 1.67829 0.00002 -0.00656 0.00114 -0.00586 1.67243 D60 2.20222 0.00015 -0.01042 -0.00026 -0.01119 2.19103 D61 3.06250 0.00006 0.00197 0.00057 0.00255 3.06505 D62 2.04611 -0.00004 0.00208 0.00319 0.00517 2.05129 D63 2.57004 0.00009 -0.00178 0.00180 -0.00015 2.56989 D64 -2.76956 0.00024 0.00573 0.00002 0.00579 -2.76377 D65 2.49725 0.00015 0.00584 0.00264 0.00841 2.50566 D66 3.02118 0.00028 0.00197 0.00124 0.00309 3.02426 D67 0.92111 0.00008 -0.00217 0.00359 0.00104 0.92215 D68 -0.90381 -0.00015 0.00354 -0.00586 -0.00215 -0.90597 D69 -2.52794 -0.00007 -0.00622 -0.00472 -0.01099 -2.53893 D70 -2.98166 -0.00031 -0.01008 -0.00383 -0.01391 -2.99557 D71 -2.09594 -0.00014 -0.00509 -0.00710 -0.01218 -2.10813 D72 2.07257 -0.00035 -0.01996 -0.00926 -0.02934 2.04323 D73 3.12411 0.00007 0.01473 0.00523 0.01993 -3.13915 D74 2.67039 -0.00017 0.01087 0.00612 0.01701 2.68740 D75 -2.72708 -0.00001 0.01585 0.00285 0.01874 -2.70835 D76 1.44143 -0.00022 0.00098 0.00068 0.00157 1.44301 D77 -2.13365 0.00016 0.01193 0.00262 0.01460 -2.11905 D78 -2.58737 -0.00007 0.00807 0.00351 0.01169 -2.57569 D79 -1.70166 0.00009 0.01306 0.00023 0.01341 -1.68825 D80 2.46686 -0.00012 -0.00181 -0.00193 -0.00375 2.46311 D81 1.97432 -0.00011 0.01316 0.00187 0.01527 1.98960 D82 -1.97381 0.00014 -0.01193 -0.00314 -0.01518 -1.98900 D83 0.30855 0.00021 0.02032 0.00660 0.02667 0.33521 D84 -0.03754 -0.00005 0.01641 0.00772 0.02400 -0.01355 D85 1.11305 0.00022 0.03737 0.00713 0.04415 1.15720 D86 -1.64056 -0.00023 -0.00859 0.00080 -0.00819 -1.64875 D87 2.27215 0.00049 0.01057 0.00542 0.01632 2.28846 D88 1.92606 0.00024 0.00665 0.00655 0.01364 1.93970 D89 3.07665 0.00050 0.02761 0.00596 0.03380 3.11045 D90 0.32304 0.00006 -0.01834 -0.00038 -0.01854 0.30449 D91 -1.40707 -0.00012 0.00996 0.00384 0.01326 -1.39381 D92 -1.75316 -0.00037 0.00604 0.00496 0.01059 -1.74257 D93 -0.60257 -0.00011 0.02700 0.00438 0.03074 -0.57183 D94 2.92700 -0.00055 -0.01895 -0.00196 -0.02160 2.90540 D95 -0.43042 -0.00003 -0.00021 0.00234 0.00205 -0.42837 D96 0.27758 -0.00012 -0.00718 -0.00145 -0.00879 0.26879 D97 -2.30763 -0.00048 -0.01066 -0.00363 -0.01476 -2.32239 D98 1.30946 0.00011 0.00484 0.00127 0.00639 1.31585 D99 -0.10246 0.00022 0.00596 0.00291 0.00891 -0.09355 D100 0.60554 0.00014 -0.00101 -0.00088 -0.00192 0.60362 D101 -1.97967 -0.00022 -0.00449 -0.00306 -0.00790 -1.98756 D102 1.63742 0.00037 0.01101 0.00184 0.01325 1.65067 D103 -1.20038 -0.00003 -0.02242 -0.00014 -0.02260 -1.22299 D104 -0.49239 -0.00012 -0.02939 -0.00393 -0.03344 -0.52582 D105 -3.07759 -0.00048 -0.03287 -0.00611 -0.03941 -3.11700 D106 0.53950 0.00011 -0.01737 -0.00120 -0.01826 0.52123 D107 1.55318 0.00040 0.02376 0.00617 0.02993 1.58311 D108 2.26117 0.00032 0.01678 0.00237 0.01910 2.28027 D109 -0.32403 -0.00004 0.01330 0.00020 0.01313 -0.31091 D110 -2.99013 0.00055 0.02881 0.00510 0.03427 -2.95586 Item Value Threshold Converged? Maximum Force 0.001229 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.042383 0.001800 NO RMS Displacement 0.009168 0.001200 NO Predicted change in Energy=-1.730125D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.448633 -0.757666 2.251467 2 6 0 -1.446774 -0.192852 1.462192 3 1 0 -0.699966 -1.519095 2.985982 4 1 0 0.437698 -0.171683 2.482389 5 6 0 -1.163975 0.761195 0.478817 6 1 0 -2.389982 -0.735326 1.376789 7 1 0 -1.972131 1.153094 -0.134387 8 1 0 -0.340619 1.453728 0.638346 9 6 0 -0.147057 -0.484324 -1.015744 10 6 0 0.836738 -1.105624 -0.237633 11 1 0 0.142849 0.270732 -1.743021 12 1 0 -1.041421 -1.044440 -1.279443 13 6 0 0.516029 -2.051830 0.732946 14 1 0 1.812466 -0.622108 -0.171619 15 1 0 1.300304 -2.500679 1.337653 16 1 0 -0.366390 -2.672960 0.598012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392212 0.000000 3 H 1.087407 2.153736 0.000000 4 H 1.087329 2.143009 1.833958 0.000000 5 C 2.441504 1.399003 3.420658 2.729454 0.000000 6 H 2.129411 1.091426 2.461696 3.088012 2.132844 7 H 3.415311 2.153285 4.300663 3.796028 1.087530 8 H 2.739359 2.147912 3.805023 2.578417 1.087642 9 C 3.292465 2.813252 4.170164 3.560423 2.195256 10 C 2.822919 2.989479 3.595012 2.903446 2.828633 11 H 4.166939 3.607658 5.126137 4.258727 2.623910 12 H 3.591791 2.899324 4.305316 4.135321 2.523255 13 C 2.216154 2.800035 2.615076 2.569365 3.286351 14 H 3.316970 3.671001 4.133684 3.022686 3.346012 15 H 2.632856 3.589988 2.771566 2.734727 4.177331 16 H 2.531605 2.839889 2.673028 3.233236 3.527573 6 7 8 9 10 6 H 0.000000 7 H 2.454462 0.000000 8 H 3.088226 1.830117 0.000000 9 C 3.289062 2.605537 2.555293 0.000000 10 C 3.627009 3.605858 2.950219 1.399758 0.000000 11 H 4.142535 2.799893 2.702615 1.087697 2.154536 12 H 2.994952 2.646985 3.226435 1.087730 2.148626 13 C 3.254629 4.149066 3.609949 2.440220 1.392905 14 H 4.480062 4.180419 3.098534 2.138050 1.090959 15 H 4.090991 5.121112 4.338086 3.420382 2.154669 16 H 2.907893 4.213491 4.126965 2.728084 2.145312 11 12 13 14 15 11 H 0.000000 12 H 1.829501 0.000000 13 C 3.415255 2.736822 0.000000 14 H 2.460505 3.090358 2.131454 0.000000 15 H 4.302437 3.801776 1.087301 2.463583 0.000000 16 H 3.795402 2.575380 1.087507 3.089618 1.831561 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.090894 1.207919 0.272625 2 6 0 1.456808 -0.004392 -0.305875 3 1 0 1.388483 2.145217 -0.191453 4 1 0 0.939142 1.255928 1.348242 5 6 0 1.063526 -1.233143 0.235151 6 1 0 1.756971 0.007465 -1.355147 7 1 0 1.347817 -2.154578 -0.267698 8 1 0 0.951976 -1.322221 1.313384 9 6 0 -1.081842 -1.214291 -0.229812 10 6 0 -1.470637 0.021869 0.299403 11 1 0 -1.401786 -2.131208 0.260070 12 1 0 -0.934829 -1.304522 -1.303777 13 6 0 -1.058352 1.225525 -0.267534 14 1 0 -1.829490 0.043100 1.329435 15 1 0 -1.358021 2.170254 0.179576 16 1 0 -0.862648 1.269640 -1.336378 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4734516 3.5979620 2.2855796 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4344373808 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.553639618 A.U. after 12 cycles Convg = 0.2446D-08 -V/T = 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000553075 -0.002553204 -0.003501681 2 6 0.000336337 -0.001096933 -0.002564132 3 1 0.000196078 0.000413268 0.000301779 4 1 0.000557721 -0.001433748 -0.000391777 5 6 0.002782247 -0.004844269 -0.003815677 6 1 -0.000297026 0.000830511 0.001109901 7 1 0.000242991 0.000543494 0.000077466 8 1 0.000390447 -0.000841447 -0.001358080 9 6 -0.002245200 0.003238130 0.005479392 10 6 -0.001567013 0.002005641 0.001402911 11 1 -0.000431141 -0.000028105 -0.000110943 12 1 0.000123277 0.001025412 0.000402301 13 6 -0.001230823 0.002847266 0.002521404 14 1 -0.000053737 -0.000243742 -0.000308167 15 1 -0.000010775 -0.000099093 0.000061849 16 1 0.000653542 0.000236818 0.000693453 ------------------------------------------------------------------- Cartesian Forces: Max 0.005479392 RMS 0.001786401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001466403 RMS 0.000292401 Search for a local minimum. Step number 9 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 7 8 9 DE= -6.13D-04 DEPred=-1.73D-04 R= 3.54D+00 SS= 1.41D+00 RLast= 2.80D-01 DXNew= 2.4000D+00 8.3930D-01 Trust test= 3.54D+00 RLast= 2.80D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00713 0.01386 0.01864 0.02180 0.02626 Eigenvalues --- 0.02870 0.03548 0.03936 0.04033 0.04202 Eigenvalues --- 0.04327 0.04515 0.04783 0.05299 0.05365 Eigenvalues --- 0.05703 0.05974 0.06037 0.06405 0.06797 Eigenvalues --- 0.07432 0.07676 0.09457 0.09631 0.10052 Eigenvalues --- 0.11233 0.24382 0.25681 0.26121 0.26516 Eigenvalues --- 0.26726 0.27800 0.28260 0.28929 0.30255 Eigenvalues --- 0.30950 0.32228 0.32361 0.34022 0.36874 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-2.69947349D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.11904 -2.44782 2.12556 -0.79677 Iteration 1 RMS(Cart)= 0.00544230 RMS(Int)= 0.00022699 Iteration 2 RMS(Cart)= 0.00003652 RMS(Int)= 0.00022174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022174 Iteration 1 RMS(Cart)= 0.00000330 RMS(Int)= 0.00001292 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00001394 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00001597 Iteration 4 RMS(Cart)= 0.00000164 RMS(Int)= 0.00001810 Iteration 5 RMS(Cart)= 0.00000130 RMS(Int)= 0.00002002 Iteration 6 RMS(Cart)= 0.00000103 RMS(Int)= 0.00002164 Iteration 7 RMS(Cart)= 0.00000082 RMS(Int)= 0.00002297 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63090 0.00013 -0.00122 0.00039 -0.00081 2.63009 R2 2.05490 0.00007 -0.00094 0.00079 -0.00009 2.05481 R3 2.05475 0.00027 -0.00142 0.00155 0.00019 2.05494 R4 5.33454 -0.00070 -0.01146 0.00151 -0.01009 5.32446 R5 4.18792 -0.00089 0.00008 0.00000 -0.00006 4.18786 R6 4.97538 -0.00044 0.01608 0.00266 0.01873 4.99410 R7 4.78404 -0.00073 0.00344 -0.00410 -0.00083 4.78321 R8 2.64373 -0.00002 -0.00196 -0.00110 -0.00315 2.64058 R9 2.06250 -0.00023 -0.00085 0.00038 -0.00041 2.06209 R10 5.31628 -0.00092 -0.00875 0.00164 -0.00721 5.30906 R11 5.64930 -0.00049 -0.02067 0.00518 -0.01541 5.63389 R12 5.47893 -0.00052 -0.01313 -0.00508 -0.01763 5.46130 R13 5.29130 -0.00043 -0.00290 0.00585 0.00295 5.29425 R14 5.36661 -0.00018 0.00527 0.00443 0.01011 5.37672 R15 4.94178 -0.00039 0.01626 0.00427 0.02051 4.96229 R16 5.48672 -0.00055 -0.01887 -0.00541 -0.02388 5.46284 R17 4.85540 -0.00092 -0.00961 -0.01017 -0.01979 4.83561 R18 2.05513 0.00030 -0.00133 0.00118 -0.00002 2.05511 R19 2.05535 0.00026 -0.00131 0.00100 -0.00030 2.05504 R20 4.14843 -0.00147 0.00008 0.00000 -0.00006 4.14837 R21 5.34534 -0.00103 -0.01736 0.00069 -0.01669 5.32865 R22 4.95847 -0.00091 0.00660 0.00113 0.00773 4.96621 R23 4.76826 -0.00108 0.00300 -0.00548 -0.00249 4.76578 R24 6.15036 0.00000 0.03071 0.01364 0.04423 6.19459 R25 4.92375 -0.00075 0.01390 0.00366 0.01750 4.94126 R26 4.82880 -0.00126 -0.00639 -0.01052 -0.01700 4.81181 R27 5.57511 -0.00081 -0.03358 -0.01146 -0.04467 5.53044 R28 2.64516 -0.00009 -0.00326 -0.00029 -0.00366 2.64150 R29 2.05545 0.00034 -0.00087 0.00073 -0.00009 2.05536 R30 2.05551 0.00002 -0.00146 0.00094 -0.00061 2.05490 R31 2.63221 0.00013 -0.00082 -0.00019 -0.00115 2.63106 R32 2.06161 -0.00017 -0.00091 0.00099 0.00008 2.06169 R33 2.05470 0.00023 -0.00077 0.00097 0.00026 2.05496 R34 2.05509 -0.00006 -0.00153 0.00120 -0.00042 2.05468 A1 2.09591 -0.00003 0.00450 -0.00042 0.00318 2.09909 A2 2.07851 0.00035 -0.00027 0.00223 0.00149 2.08000 A3 2.15084 0.00021 -0.00345 0.00260 -0.00079 2.15005 A4 2.00679 -0.00042 -0.00444 -0.00132 -0.00611 2.00069 A5 2.23258 0.00032 0.01118 0.00194 0.01328 2.24586 A6 1.49514 0.00013 0.00934 0.00243 0.01191 1.50705 A7 1.48963 0.00013 0.00953 0.00091 0.01084 1.50047 A8 1.45958 -0.00029 -0.00411 -0.00685 -0.01073 1.44884 A9 2.11759 -0.00011 -0.00601 -0.00564 -0.01155 2.10604 A10 0.80916 0.00017 -0.00006 -0.00011 -0.00024 0.80893 A11 0.81765 0.00017 0.00075 0.00045 0.00111 0.81876 A12 0.72406 0.00006 -0.00288 0.00022 -0.00279 0.72127 A13 2.12967 -0.00013 0.00206 -0.00105 0.00061 2.13028 A14 2.05138 -0.00004 0.00135 0.00050 0.00237 2.05375 A15 1.69722 -0.00007 0.00377 -0.00160 0.00209 1.69931 A16 1.89304 -0.00001 0.00200 -0.00139 0.00055 1.89359 A17 2.04726 0.00019 0.00434 0.00088 0.00566 2.05292 A18 1.69913 -0.00016 0.00170 -0.00193 -0.00019 1.69894 A19 1.88048 -0.00010 0.00260 -0.00093 0.00168 1.88216 A20 1.85338 0.00038 0.01665 0.00302 0.01979 1.87317 A21 2.05315 0.00040 0.02246 0.00383 0.02631 2.07946 A22 1.47147 0.00033 0.01591 0.00261 0.01879 1.49027 A23 1.44133 0.00030 0.02039 0.00474 0.02512 1.46645 A24 0.89945 0.00011 0.00105 -0.00074 0.00030 0.89975 A25 1.00715 0.00016 -0.00003 -0.00024 -0.00022 1.00693 A26 0.74638 0.00011 0.00169 0.00035 0.00200 0.74838 A27 0.75209 0.00009 0.00095 -0.00037 0.00062 0.75270 A28 1.00121 0.00018 0.00053 0.00032 0.00090 1.00211 A29 0.93048 0.00022 -0.00056 0.00073 0.00026 0.93074 A30 2.08503 -0.00014 0.00455 0.00022 0.00377 2.08879 A31 2.07618 0.00030 -0.00105 0.00188 0.00026 2.07644 A32 2.17537 0.00033 -0.00451 0.00129 -0.00322 2.17214 A33 1.99961 -0.00036 -0.00228 -0.00046 -0.00327 1.99635 A34 2.24033 0.00032 0.01094 0.00176 0.01283 2.25316 A35 1.53080 0.00012 0.00306 0.00009 0.00350 1.53430 A36 1.47169 0.00010 0.01278 0.00205 0.01511 1.48680 A37 1.43659 -0.00020 0.00171 -0.00503 -0.00320 1.43339 A38 2.11891 0.00003 -0.00312 -0.00531 -0.00839 2.11052 A39 0.80916 0.00018 0.00131 0.00009 0.00131 0.81047 A40 0.81877 0.00022 0.00102 0.00073 0.00166 0.82043 A41 0.72576 0.00014 -0.00175 0.00036 -0.00151 0.72425 A42 0.81390 0.00016 0.00037 -0.00036 -0.00013 0.81378 A43 0.81792 0.00030 0.00042 0.00094 0.00126 0.81918 A44 2.26550 0.00022 0.00545 0.00005 0.00553 2.27103 A45 0.72476 0.00017 -0.00173 0.00075 -0.00111 0.72365 A46 2.19347 0.00028 -0.00913 0.00037 -0.00884 2.18463 A47 1.54742 0.00004 -0.00043 -0.00105 -0.00117 1.54624 A48 1.39964 -0.00001 0.00753 -0.00211 0.00564 1.40528 A49 1.49725 -0.00006 0.00782 0.00039 0.00841 1.50566 A50 2.07739 0.00027 0.00329 -0.00170 0.00178 2.07917 A51 2.08574 -0.00012 0.00349 0.00066 0.00355 2.08929 A52 2.07612 0.00022 0.00102 0.00144 0.00183 2.07795 A53 1.99820 -0.00033 -0.00203 -0.00090 -0.00349 1.99471 A54 0.89343 0.00014 0.00255 -0.00060 0.00185 0.89528 A55 0.98789 0.00028 0.00288 0.00090 0.00373 0.99162 A56 1.68647 -0.00011 0.00533 -0.00137 0.00388 1.69036 A57 1.87471 0.00011 0.00965 0.00191 0.01164 1.88635 A58 0.74384 0.00022 0.00223 0.00076 0.00293 0.74677 A59 0.73990 0.00019 0.00286 0.00077 0.00354 0.74343 A60 2.10999 0.00011 0.00961 0.00071 0.01031 2.12029 A61 0.99228 0.00031 0.00274 0.00086 0.00355 0.99582 A62 0.91213 0.00039 0.00212 0.00189 0.00401 0.91614 A63 1.85605 0.00008 0.00815 0.00056 0.00862 1.86467 A64 1.49439 0.00001 0.00876 0.00127 0.01010 1.50449 A65 1.67999 0.00005 0.00742 -0.00006 0.00726 1.68725 A66 1.90157 0.00007 0.00547 0.00017 0.00575 1.90731 A67 1.86557 0.00018 0.00719 0.00065 0.00773 1.87330 A68 1.52525 -0.00004 0.00365 -0.00064 0.00318 1.52843 A69 2.12591 -0.00008 0.00296 0.00010 0.00295 2.12886 A70 2.05501 0.00003 0.00177 -0.00003 0.00205 2.05706 A71 2.05424 0.00002 0.00138 -0.00015 0.00142 2.05566 A72 0.70683 -0.00005 -0.00531 -0.00212 -0.00746 0.69937 A73 0.81538 0.00010 -0.00028 -0.00077 -0.00111 0.81427 A74 0.81685 0.00027 0.00041 0.00097 0.00124 0.81808 A75 2.25861 0.00021 0.00972 0.00046 0.01032 2.26894 A76 0.72293 0.00006 -0.00206 0.00050 -0.00175 0.72118 A77 0.83924 0.00000 -0.00358 -0.00168 -0.00517 0.83407 A78 2.17610 0.00003 -0.00768 0.00042 -0.00733 2.16877 A79 1.51110 0.00008 0.00927 0.00164 0.01107 1.52217 A80 1.41613 -0.00001 0.00351 -0.00299 0.00077 1.41690 A81 1.09515 0.00015 -0.00465 -0.00030 -0.00498 1.09017 A82 1.51616 -0.00006 0.00787 -0.00081 0.00737 1.52353 A83 2.06882 0.00019 0.00297 -0.00117 0.00181 2.07063 A84 1.63950 -0.00004 -0.00635 -0.00063 -0.00690 1.63260 A85 2.34760 0.00008 0.00571 0.00013 0.00607 2.35367 A86 1.08273 0.00018 0.00800 0.00048 0.00860 1.09133 A87 2.09656 0.00005 0.00120 0.00035 0.00091 2.09747 A88 2.08100 0.00011 0.00075 0.00074 0.00095 2.08195 A89 2.00260 -0.00026 -0.00340 -0.00089 -0.00476 1.99784 D1 -3.10883 -0.00005 -0.01432 -0.00060 -0.01479 -3.12363 D2 -0.32668 0.00002 0.01408 0.00062 0.01484 -0.31183 D3 -2.29079 -0.00037 -0.00901 -0.00213 -0.01079 -2.30158 D4 -1.95368 -0.00035 -0.00706 -0.00190 -0.00866 -1.96233 D5 0.52587 0.00030 -0.00812 -0.00133 -0.00987 0.51600 D6 -2.97516 0.00037 0.02028 -0.00011 0.01977 -2.95539 D7 1.34391 -0.00002 -0.00281 -0.00287 -0.00586 1.33805 D8 1.68103 0.00000 -0.00086 -0.00263 -0.00373 1.67730 D9 -1.25926 0.00027 -0.00007 0.00458 0.00443 -1.25483 D10 1.52290 0.00034 0.02833 0.00580 0.03407 1.55697 D11 -0.44122 -0.00005 0.00524 0.00305 0.00843 -0.43278 D12 -0.10410 -0.00003 0.00718 0.00328 0.01057 -0.09353 D13 2.55720 0.00003 0.00588 0.00066 0.00670 2.56390 D14 3.00991 0.00006 0.00724 0.00118 0.00856 3.01848 D15 2.18705 0.00004 -0.00189 -0.00066 -0.00232 2.18473 D16 -1.96958 0.00006 0.00626 -0.00067 0.00566 -1.96392 D17 3.06215 0.00000 0.00148 0.00251 0.00399 3.06615 D18 -2.76832 0.00003 0.00284 0.00303 0.00585 -2.76247 D19 2.69200 0.00001 -0.00629 0.00119 -0.00503 2.68697 D20 -1.46462 0.00003 0.00185 0.00118 0.00295 -1.46168 D21 2.04396 0.00010 0.00614 0.00236 0.00858 2.05254 D22 2.49667 0.00013 0.00750 0.00288 0.01044 2.50711 D23 1.67380 0.00010 -0.00163 0.00104 -0.00044 1.67336 D24 -2.48282 0.00013 0.00652 0.00104 0.00754 -2.47528 D25 3.10957 0.00015 0.01613 0.00094 0.01701 3.12658 D26 -0.57074 -0.00037 0.01298 0.00413 0.01756 -0.55318 D27 1.19773 -0.00018 0.01142 -0.00049 0.01104 1.20877 D28 0.32661 0.00012 -0.01148 -0.00021 -0.01197 0.31464 D29 2.92949 -0.00040 -0.01463 0.00298 -0.01142 2.91807 D30 -1.58523 -0.00020 -0.01620 -0.00164 -0.01794 -1.60317 D31 2.26185 0.00045 0.01465 0.00433 0.01871 2.28056 D32 -1.41846 -0.00007 0.01150 0.00752 0.01925 -1.39920 D33 0.35002 0.00012 0.00993 0.00290 0.01273 0.36275 D34 1.91001 0.00048 0.01568 0.00514 0.02037 1.93038 D35 -1.77030 -0.00004 0.01252 0.00833 0.02092 -1.74938 D36 -0.00183 0.00015 0.01096 0.00371 0.01439 0.01257 D37 -2.69990 -0.00006 0.00717 0.00013 0.00723 -2.69267 D38 -1.68326 -0.00005 0.00418 0.00092 0.00499 -1.67827 D39 -2.10630 -0.00013 -0.00887 -0.00442 -0.01348 -2.11978 D40 1.46310 -0.00011 -0.00232 -0.00073 -0.00295 1.46015 D41 2.47974 -0.00010 -0.00531 0.00006 -0.00519 2.47455 D42 2.05670 -0.00017 -0.01836 -0.00528 -0.02366 2.03304 D43 -3.14005 0.00002 0.01086 0.00276 0.01364 -3.12641 D44 -2.12341 0.00003 0.00787 0.00355 0.01140 -2.11201 D45 -2.54645 -0.00004 -0.00518 -0.00179 -0.00708 -2.55352 D46 2.68426 0.00007 0.01135 0.00295 0.01426 2.69851 D47 -2.58229 0.00008 0.00836 0.00374 0.01202 -2.57027 D48 -3.00533 0.00000 -0.00469 -0.00160 -0.00646 -3.01179 D49 -2.43376 0.00028 0.00130 0.00130 0.00261 -2.43116 D50 2.42944 -0.00001 0.00229 -0.00057 0.00165 2.43108 D51 -3.10730 0.00003 -0.00402 -0.00220 -0.00630 -3.11360 D52 3.09840 0.00013 0.00717 0.00253 0.00974 3.10815 D53 1.67842 -0.00016 0.00816 0.00066 0.00878 1.68720 D54 2.42486 -0.00013 0.00185 -0.00097 0.00084 2.42570 D55 -1.74657 0.00033 0.00387 0.00384 0.00775 -1.73882 D56 3.11663 0.00004 0.00486 0.00197 0.00679 3.12342 D57 -2.42011 0.00007 -0.00145 0.00034 -0.00115 -2.42126 D58 2.68619 0.00001 -0.00474 0.00071 -0.00389 2.68230 D59 1.67243 0.00011 -0.00154 0.00008 -0.00124 1.67119 D60 2.19103 0.00008 -0.00431 -0.00115 -0.00525 2.18579 D61 3.06505 -0.00002 0.00093 0.00206 0.00305 3.06809 D62 2.05129 0.00008 0.00413 0.00144 0.00570 2.05698 D63 2.56989 0.00005 0.00136 0.00021 0.00169 2.57158 D64 -2.76377 -0.00003 0.00152 0.00229 0.00384 -2.75993 D65 2.50566 0.00007 0.00472 0.00167 0.00649 2.51214 D66 3.02426 0.00004 0.00195 0.00044 0.00248 3.02674 D67 0.92215 0.00004 0.00344 0.00234 0.00598 0.92813 D68 -0.90597 -0.00028 -0.00543 -0.00479 -0.01039 -0.91635 D69 -2.53893 -0.00002 -0.00755 -0.00206 -0.00972 -2.54866 D70 -2.99557 -0.00001 -0.00772 -0.00221 -0.01010 -3.00567 D71 -2.10813 -0.00008 -0.00921 -0.00440 -0.01386 -2.12199 D72 2.04323 -0.00015 -0.01660 -0.00427 -0.02097 2.02226 D73 -3.13915 0.00002 0.01034 0.00241 0.01277 -3.12638 D74 2.68740 0.00003 0.01016 0.00225 0.01239 2.69979 D75 -2.70835 -0.00004 0.00867 0.00006 0.00863 -2.69971 D76 1.44301 -0.00011 0.00128 0.00019 0.00152 1.44453 D77 -2.11905 0.00001 0.00649 0.00249 0.00898 -2.11007 D78 -2.57569 0.00002 0.00631 0.00233 0.00860 -2.56709 D79 -1.68825 -0.00005 0.00482 0.00014 0.00485 -1.68340 D80 2.46311 -0.00012 -0.00257 0.00028 -0.00226 2.46084 D81 1.98960 -0.00008 0.00575 0.00182 0.00739 1.99698 D82 -1.98900 0.00013 -0.00680 -0.00175 -0.00847 -1.99747 D83 0.33521 0.00016 0.01364 0.00294 0.01658 0.35179 D84 -0.01355 0.00015 0.01359 0.00335 0.01690 0.00335 D85 1.15720 -0.00001 0.02101 0.00124 0.02234 1.17954 D86 -1.64875 0.00008 -0.00208 0.00155 -0.00046 -1.64921 D87 2.28846 0.00035 0.00831 0.00233 0.01041 2.29887 D88 1.93970 0.00033 0.00826 0.00274 0.01073 1.95043 D89 3.11045 0.00018 0.01568 0.00063 0.01617 3.12662 D90 0.30449 0.00027 -0.00741 0.00094 -0.00663 0.29787 D91 -1.39381 -0.00020 0.00831 0.00448 0.01317 -1.38064 D92 -1.74257 -0.00021 0.00826 0.00489 0.01349 -1.72908 D93 -0.57183 -0.00037 0.01569 0.00278 0.01894 -0.55289 D94 2.90540 -0.00028 -0.00741 0.00309 -0.00386 2.90154 D95 -0.42837 -0.00003 0.00170 0.00331 0.00510 -0.42328 D96 0.26879 -0.00009 -0.00391 0.00001 -0.00377 0.26501 D97 -2.32239 -0.00022 -0.00644 0.00021 -0.00591 -2.32830 D98 1.31585 0.00007 0.00203 0.00001 0.00188 1.31773 D99 -0.09355 0.00003 0.00455 0.00388 0.00846 -0.08509 D100 0.60362 -0.00003 -0.00106 0.00058 -0.00041 0.60320 D101 -1.98756 -0.00016 -0.00359 0.00078 -0.00255 -1.99011 D102 1.65067 0.00013 0.00488 0.00058 0.00524 1.65592 D103 -1.22299 0.00018 -0.00947 0.00372 -0.00579 -1.22878 D104 -0.52582 0.00012 -0.01508 0.00042 -0.01467 -0.54049 D105 -3.11700 -0.00001 -0.01761 0.00061 -0.01680 -3.13380 D106 0.52123 0.00028 -0.00914 0.00042 -0.00901 0.51222 D107 1.58311 0.00009 0.01369 0.00343 0.01711 1.60022 D108 2.28027 0.00003 0.00808 0.00013 0.00824 2.28851 D109 -0.31091 -0.00010 0.00555 0.00032 0.00610 -0.30481 D110 -2.95586 0.00019 0.01402 0.00013 0.01389 -2.94197 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.026253 0.001800 NO RMS Displacement 0.005445 0.001200 NO Predicted change in Energy=-7.737444D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.455952 -0.762266 2.249125 2 6 0 -1.449810 -0.195929 1.456303 3 1 0 -0.709442 -1.516276 2.990449 4 1 0 0.433620 -0.180939 2.479825 5 6 0 -1.163410 0.760081 0.478261 6 1 0 -2.402922 -0.722504 1.385351 7 1 0 -1.968546 1.166987 -0.129091 8 1 0 -0.331371 1.442276 0.636173 9 6 0 -0.147396 -0.486497 -1.015985 10 6 0 0.836006 -1.096982 -0.232321 11 1 0 0.137345 0.263361 -1.750574 12 1 0 -1.041332 -1.049081 -1.274511 13 6 0 0.522867 -2.049415 0.733753 14 1 0 1.812902 -0.614841 -0.173185 15 1 0 1.310842 -2.500590 1.332131 16 1 0 -0.354264 -2.677225 0.597041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391783 0.000000 3 H 1.087359 2.155241 0.000000 4 H 1.087429 2.143626 1.830424 0.000000 5 C 2.440082 1.397335 3.420377 2.728055 0.000000 6 H 2.130348 1.091210 2.464607 3.088226 2.134774 7 H 3.415534 2.154089 4.303112 3.793910 1.087517 8 H 2.734436 2.146447 3.799813 2.572759 1.087481 9 C 3.291231 2.809434 4.174668 3.556914 2.195225 10 C 2.817581 2.981325 3.598675 2.890810 2.819800 11 H 4.171512 3.607502 5.134341 4.263972 2.628003 12 H 3.583427 2.889995 4.303290 4.126039 2.521940 13 C 2.216121 2.801597 2.625928 2.558893 3.286651 14 H 3.322201 3.670969 4.145284 3.021448 3.342638 15 H 2.642766 3.598345 2.792927 2.732673 4.181268 16 H 2.531164 2.845238 2.683720 3.224450 3.533256 6 7 8 9 10 6 H 0.000000 7 H 2.460161 0.000000 8 H 3.088505 1.828047 0.000000 9 C 3.302955 2.614800 2.546299 0.000000 10 C 3.639746 3.605790 2.926582 1.397820 0.000000 11 H 4.154385 2.807227 2.702979 1.087652 2.154937 12 H 3.005902 2.661328 3.218947 1.087408 2.147755 13 C 3.278035 4.158952 3.595991 2.439990 1.392294 14 H 4.495976 4.180455 3.079724 2.137652 1.091001 15 H 4.117823 5.132317 4.327519 3.420041 2.154785 16 H 2.939280 4.232155 4.119750 2.728357 2.145169 11 12 13 14 15 11 H 0.000000 12 H 1.827134 0.000000 13 C 3.416057 2.735053 0.000000 14 H 2.463105 3.090006 2.131837 0.000000 15 H 4.303440 3.799235 1.087438 2.464567 0.000000 16 H 3.794736 2.574029 1.087288 3.089220 1.828698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.086820 1.211095 0.268247 2 6 0 1.454668 -0.002243 -0.305825 3 1 0 1.391931 2.148951 -0.189664 4 1 0 0.926680 1.262294 1.342601 5 6 0 1.065525 -1.228719 0.239034 6 1 0 1.781150 0.008070 -1.346998 7 1 0 1.363196 -2.153650 -0.249421 8 1 0 0.939225 -1.310298 1.316071 9 6 0 -1.077840 -1.216464 -0.235149 10 6 0 -1.464243 0.015360 0.300764 11 1 0 -1.400196 -2.137889 0.244484 12 1 0 -0.924564 -1.300774 -1.308394 13 6 0 -1.064308 1.223313 -0.264378 14 1 0 -1.832739 0.031633 1.327521 15 1 0 -1.376236 2.165016 0.181062 16 1 0 -0.872177 1.272600 -1.333420 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766249 3.6030517 2.2877061 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5338556178 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.553801837 A.U. after 11 cycles Convg = 0.8826D-08 -V/T = 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001942318 -0.002625060 -0.003035883 2 6 -0.000839920 -0.000315497 -0.000361598 3 1 -0.000156966 0.000007070 -0.000112414 4 1 0.000269117 -0.001138782 -0.000535929 5 6 0.003199853 -0.003893866 -0.004488954 6 1 -0.000026332 0.000415516 0.000383516 7 1 0.000106239 0.000023269 -0.000128755 8 1 0.000316490 -0.000765837 -0.001084797 9 6 -0.003287634 0.003771902 0.004844983 10 6 0.000214951 0.000464734 0.000043730 11 1 -0.000143241 0.000240973 0.000229101 12 1 0.000072897 0.000692029 0.000443705 13 6 -0.001804967 0.002215443 0.002955566 14 1 -0.000282148 0.000060007 0.000004159 15 1 0.000036808 0.000486601 0.000349909 16 1 0.000382534 0.000361497 0.000493662 ------------------------------------------------------------------- Cartesian Forces: Max 0.004844983 RMS 0.001693897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001529078 RMS 0.000278445 Search for a local minimum. Step number 10 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 8 9 10 DE= -1.62D-04 DEPred=-7.74D-05 R= 2.10D+00 SS= 1.41D+00 RLast= 1.62D-01 DXNew= 2.4000D+00 4.8510D-01 Trust test= 2.10D+00 RLast= 1.62D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00509 0.01342 0.01857 0.02275 0.02629 Eigenvalues --- 0.02874 0.03548 0.03918 0.03928 0.04052 Eigenvalues --- 0.04278 0.04336 0.04742 0.05245 0.05336 Eigenvalues --- 0.05725 0.05977 0.06108 0.06372 0.06811 Eigenvalues --- 0.07211 0.07640 0.09440 0.09548 0.10015 Eigenvalues --- 0.10914 0.24382 0.25613 0.26108 0.26443 Eigenvalues --- 0.26652 0.27638 0.28201 0.28897 0.30156 Eigenvalues --- 0.31206 0.32181 0.32297 0.33995 0.36875 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.27091953D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.46694 -2.34575 1.56891 -1.12099 0.43089 Iteration 1 RMS(Cart)= 0.00487726 RMS(Int)= 0.00012286 Iteration 2 RMS(Cart)= 0.00002029 RMS(Int)= 0.00011929 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011929 Iteration 1 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000526 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000567 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000649 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63009 0.00037 0.00012 0.00072 0.00077 2.63086 R2 2.05481 0.00019 -0.00015 0.00029 0.00010 2.05491 R3 2.05494 0.00010 -0.00029 -0.00101 -0.00123 2.05371 R4 5.32446 -0.00047 -0.00181 0.00072 -0.00106 5.32340 R5 4.18786 -0.00095 -0.00015 0.00000 -0.00002 4.18784 R6 4.99410 -0.00067 0.00698 -0.00185 0.00525 4.99935 R7 4.78321 -0.00072 -0.00941 -0.00129 -0.01054 4.77267 R8 2.64058 0.00048 -0.00284 0.00172 -0.00116 2.63942 R9 2.06209 -0.00020 -0.00075 0.00008 -0.00080 2.06129 R10 5.30906 -0.00062 -0.00152 0.00108 -0.00034 5.30872 R11 5.63389 -0.00009 0.00029 0.00055 0.00073 5.63461 R12 5.46130 -0.00034 -0.01521 -0.00251 -0.01799 5.44331 R13 5.29425 -0.00027 0.00798 0.00242 0.01035 5.30460 R14 5.37672 -0.00014 0.00693 0.00316 0.00994 5.38666 R15 4.96229 -0.00055 0.00934 0.00106 0.01045 4.97274 R16 5.46284 -0.00045 -0.01638 -0.00430 -0.02079 5.44205 R17 4.83561 -0.00090 -0.02340 -0.00579 -0.02918 4.80643 R18 2.05511 0.00040 0.00038 -0.00021 0.00007 2.05518 R19 2.05504 0.00021 -0.00100 -0.00046 -0.00133 2.05371 R20 4.14837 -0.00153 -0.00015 0.00000 0.00002 4.14839 R21 5.32865 -0.00069 -0.00501 -0.00063 -0.00561 5.32304 R22 4.96621 -0.00104 0.00172 -0.00180 0.00000 4.96621 R23 4.76578 -0.00104 -0.01206 -0.00164 -0.01362 4.75216 R24 6.19459 -0.00004 0.02707 0.00830 0.03558 6.23017 R25 4.94126 -0.00093 0.00776 -0.00049 0.00737 4.94863 R26 4.81181 -0.00122 -0.02353 -0.00552 -0.02899 4.78281 R27 5.53044 -0.00056 -0.03233 -0.00834 -0.04084 5.48960 R28 2.64150 0.00043 -0.00275 0.00130 -0.00151 2.63999 R29 2.05536 0.00042 -0.00015 0.00014 -0.00008 2.05529 R30 2.05490 0.00007 -0.00142 0.00004 -0.00135 2.05355 R31 2.63106 0.00039 -0.00056 0.00108 0.00054 2.63160 R32 2.06169 -0.00022 -0.00024 -0.00015 -0.00039 2.06130 R33 2.05496 0.00027 0.00037 -0.00017 0.00012 2.05508 R34 2.05468 -0.00003 -0.00109 -0.00017 -0.00126 2.05341 A1 2.09909 -0.00016 0.00159 -0.00095 0.00112 2.10021 A2 2.08000 0.00019 0.00497 -0.00092 0.00427 2.08427 A3 2.15005 0.00027 0.00298 0.00116 0.00409 2.15414 A4 2.00069 -0.00014 -0.00616 0.00256 -0.00329 1.99740 A5 2.24586 0.00025 0.00582 0.00065 0.00635 2.25221 A6 1.50705 0.00009 0.00523 0.00205 0.00714 1.51419 A7 1.50047 0.00004 0.00389 -0.00058 0.00306 1.50353 A8 1.44884 -0.00019 -0.01385 -0.00393 -0.01784 1.43100 A9 2.10604 0.00000 -0.01271 -0.00290 -0.01570 2.09034 A10 0.80893 0.00020 0.00016 -0.00017 0.00003 0.80895 A11 0.81876 0.00018 0.00107 0.00020 0.00133 0.82009 A12 0.72127 0.00014 -0.00130 0.00079 -0.00047 0.72080 A13 2.13028 -0.00018 -0.00103 0.00072 -0.00005 2.13023 A14 2.05375 0.00002 0.00030 0.00032 0.00064 2.05438 A15 1.69931 -0.00007 -0.00122 0.00028 -0.00091 1.69840 A16 1.89359 -0.00005 -0.00092 -0.00037 -0.00125 1.89234 A17 2.05292 0.00010 0.00315 -0.00039 0.00275 2.05567 A18 1.69894 -0.00017 -0.00209 -0.00039 -0.00247 1.69647 A19 1.88216 -0.00015 0.00025 -0.00025 0.00002 1.88217 A20 1.87317 0.00021 0.00915 0.00190 0.01106 1.88423 A21 2.07946 0.00025 0.01170 0.00324 0.01497 2.09442 A22 1.49027 0.00016 0.00881 0.00178 0.01043 1.50069 A23 1.46645 0.00018 0.01278 0.00377 0.01654 1.48299 A24 0.89975 0.00019 -0.00077 0.00020 -0.00057 0.89918 A25 1.00693 0.00020 0.00023 0.00005 0.00027 1.00720 A26 0.74838 0.00013 0.00121 0.00029 0.00148 0.74985 A27 0.75270 0.00009 -0.00010 -0.00006 -0.00016 0.75254 A28 1.00211 0.00021 0.00141 0.00021 0.00159 1.00369 A29 0.93074 0.00022 0.00266 0.00013 0.00278 0.93352 A30 2.08879 -0.00018 0.00222 0.00041 0.00319 2.09199 A31 2.07644 0.00015 0.00348 -0.00023 0.00345 2.07989 A32 2.17214 0.00038 0.00015 0.00027 0.00041 2.17256 A33 1.99635 -0.00016 -0.00289 0.00145 -0.00107 1.99528 A34 2.25316 0.00029 0.00517 0.00027 0.00530 2.25846 A35 1.53430 0.00006 0.00004 -0.00045 -0.00065 1.53365 A36 1.48680 0.00003 0.00650 0.00046 0.00682 1.49362 A37 1.43339 -0.00013 -0.00925 -0.00265 -0.01192 1.42147 A38 2.11052 0.00012 -0.01175 -0.00256 -0.01425 2.09627 A39 0.81047 0.00025 0.00051 0.00031 0.00086 0.81133 A40 0.82043 0.00025 0.00150 0.00037 0.00190 0.82233 A41 0.72425 0.00023 -0.00065 0.00087 0.00026 0.72451 A42 0.81378 0.00024 -0.00027 0.00032 0.00011 0.81389 A43 0.81918 0.00031 0.00184 0.00043 0.00228 0.82146 A44 2.27103 0.00022 0.00103 -0.00086 0.00010 2.27114 A45 0.72365 0.00024 0.00019 0.00066 0.00089 0.72453 A46 2.18463 0.00034 -0.00230 -0.00065 -0.00292 2.18171 A47 1.54624 0.00000 -0.00283 -0.00114 -0.00418 1.54207 A48 1.40528 0.00004 -0.00261 -0.00012 -0.00282 1.40246 A49 1.50566 -0.00009 0.00244 -0.00104 0.00135 1.50701 A50 2.07917 0.00032 -0.00342 -0.00014 -0.00361 2.07556 A51 2.08929 -0.00017 0.00272 -0.00060 0.00245 2.09173 A52 2.07795 0.00006 0.00383 -0.00025 0.00385 2.08179 A53 1.99471 -0.00010 -0.00423 0.00233 -0.00155 1.99316 A54 0.89528 0.00021 -0.00014 0.00063 0.00052 0.89580 A55 0.99162 0.00029 0.00287 0.00117 0.00404 0.99566 A56 1.69036 -0.00014 -0.00043 0.00029 -0.00007 1.69028 A57 1.88635 0.00005 0.00538 0.00118 0.00655 1.89290 A58 0.74677 0.00016 0.00216 -0.00001 0.00216 0.74893 A59 0.74343 0.00019 0.00230 0.00068 0.00297 0.74640 A60 2.12029 0.00006 0.00327 0.00022 0.00351 2.12381 A61 0.99582 0.00029 0.00290 0.00066 0.00357 0.99940 A62 0.91614 0.00034 0.00519 0.00116 0.00638 0.92252 A63 1.86467 -0.00004 0.00413 0.00090 0.00508 1.86975 A64 1.50449 -0.00001 0.00435 0.00114 0.00555 1.51004 A65 1.68725 0.00002 0.00256 0.00100 0.00359 1.69084 A66 1.90731 0.00001 0.00115 -0.00044 0.00072 1.90803 A67 1.87330 0.00011 0.00389 0.00113 0.00505 1.87835 A68 1.52843 -0.00007 -0.00043 -0.00080 -0.00126 1.52717 A69 2.12886 -0.00015 0.00141 0.00030 0.00192 2.13078 A70 2.05706 0.00003 0.00024 -0.00027 -0.00007 2.05699 A71 2.05566 0.00004 -0.00024 0.00032 0.00014 2.05580 A72 0.69937 0.00002 -0.00502 -0.00123 -0.00621 0.69316 A73 0.81427 0.00013 -0.00100 -0.00036 -0.00131 0.81296 A74 0.81808 0.00023 0.00190 -0.00015 0.00177 0.81985 A75 2.26894 0.00012 0.00299 -0.00124 0.00164 2.27058 A76 0.72118 0.00013 -0.00077 0.00080 0.00011 0.72130 A77 0.83407 0.00005 -0.00319 -0.00127 -0.00447 0.82960 A78 2.16877 0.00013 -0.00204 -0.00007 -0.00210 2.16666 A79 1.52217 0.00001 0.00405 0.00076 0.00469 1.52686 A80 1.41690 -0.00001 -0.00481 -0.00158 -0.00652 1.41038 A81 1.09017 0.00015 -0.00173 -0.00100 -0.00272 1.08745 A82 1.52353 -0.00012 0.00030 -0.00227 -0.00212 1.52141 A83 2.07063 0.00018 -0.00255 -0.00025 -0.00289 2.06774 A84 1.63260 0.00001 -0.00350 -0.00118 -0.00466 1.62793 A85 2.35367 0.00008 0.00108 -0.00011 0.00079 2.35446 A86 1.09133 0.00010 0.00276 0.00126 0.00392 1.09525 A87 2.09747 -0.00007 0.00200 -0.00167 0.00066 2.09813 A88 2.08195 0.00004 0.00230 0.00009 0.00269 2.08464 A89 1.99784 -0.00004 -0.00481 0.00246 -0.00193 1.99591 D1 -3.12363 0.00011 -0.00502 0.00114 -0.00396 -3.12759 D2 -0.31183 -0.00009 0.00511 0.00330 0.00828 -0.30355 D3 -2.30158 -0.00030 -0.00511 0.00075 -0.00456 -2.30614 D4 -1.96233 -0.00026 -0.00477 0.00126 -0.00369 -1.96602 D5 0.51600 0.00039 -0.00687 -0.00112 -0.00781 0.50819 D6 -2.95539 0.00020 0.00326 0.00104 0.00443 -2.95095 D7 1.33805 -0.00001 -0.00695 -0.00151 -0.00841 1.32964 D8 1.67730 0.00002 -0.00661 -0.00100 -0.00754 1.66976 D9 -1.25483 0.00032 0.00643 0.00423 0.01073 -1.24410 D10 1.55697 0.00013 0.01656 0.00638 0.02298 1.57994 D11 -0.43278 -0.00009 0.00634 0.00384 0.01014 -0.42264 D12 -0.09353 -0.00005 0.00668 0.00435 0.01101 -0.08253 D13 2.56390 -0.00010 0.00466 -0.00182 0.00276 2.56667 D14 3.01848 -0.00010 0.00538 -0.00182 0.00340 3.02188 D15 2.18473 -0.00007 0.00013 -0.00340 -0.00334 2.18139 D16 -1.96392 -0.00008 0.00207 -0.00316 -0.00115 -1.96507 D17 3.06615 0.00003 0.00435 0.00289 0.00725 3.07340 D18 -2.76247 0.00003 0.00507 0.00289 0.00789 -2.75457 D19 2.68697 0.00006 -0.00018 0.00131 0.00115 2.68812 D20 -1.46168 0.00005 0.00176 0.00155 0.00334 -1.45834 D21 2.05254 0.00002 0.00691 0.00176 0.00867 2.06121 D22 2.50711 0.00002 0.00763 0.00176 0.00931 2.51642 D23 1.67336 0.00005 0.00238 0.00018 0.00257 1.67593 D24 -2.47528 0.00004 0.00432 0.00042 0.00476 -2.47053 D25 3.12658 0.00000 0.00589 -0.00069 0.00523 3.13181 D26 -0.55318 -0.00044 0.01355 0.00306 0.01644 -0.53674 D27 1.20877 -0.00024 0.00351 -0.00065 0.00285 1.21162 D28 0.31464 0.00021 -0.00383 -0.00298 -0.00665 0.30799 D29 2.91807 -0.00023 0.00384 0.00078 0.00456 2.92263 D30 -1.60317 -0.00003 -0.00620 -0.00293 -0.00903 -1.61220 D31 2.28056 0.00036 0.01033 0.00082 0.01127 2.29183 D32 -1.39920 -0.00008 0.01799 0.00457 0.02248 -1.37672 D33 0.36275 0.00012 0.00795 0.00086 0.00889 0.37164 D34 1.93038 0.00038 0.01245 0.00120 0.01389 1.94426 D35 -1.74938 -0.00006 0.02011 0.00496 0.02510 -1.72429 D36 0.01257 0.00014 0.01007 0.00125 0.01150 0.02407 D37 -2.69267 -0.00006 0.00273 -0.00057 0.00221 -2.69046 D38 -1.67827 0.00000 0.00219 0.00001 0.00224 -1.67602 D39 -2.11978 0.00001 -0.01114 -0.00076 -0.01177 -2.13155 D40 1.46015 -0.00013 -0.00027 -0.00171 -0.00197 1.45818 D41 2.47455 -0.00007 -0.00081 -0.00113 -0.00194 2.47261 D42 2.03304 -0.00005 -0.01414 -0.00189 -0.01596 2.01708 D43 -3.12641 0.00001 0.00824 0.00146 0.00967 -3.11674 D44 -2.11201 0.00006 0.00769 0.00204 0.00970 -2.10231 D45 -2.55352 0.00008 -0.00563 0.00127 -0.00432 -2.55784 D46 2.69851 0.00006 0.00942 0.00176 0.01118 2.70969 D47 -2.57027 0.00012 0.00888 0.00234 0.01121 -2.55906 D48 -3.01179 0.00013 -0.00445 0.00157 -0.00281 -3.01459 D49 -2.43116 0.00018 0.00446 0.00007 0.00456 -2.42660 D50 2.43108 -0.00009 -0.00044 -0.00133 -0.00178 2.42930 D51 -3.11360 -0.00001 -0.00439 -0.00247 -0.00681 -3.12041 D52 3.10815 0.00008 0.00654 0.00218 0.00869 3.11684 D53 1.68720 -0.00019 0.00164 0.00078 0.00235 1.68955 D54 2.42570 -0.00011 -0.00231 -0.00036 -0.00268 2.42302 D55 -1.73882 0.00025 0.01011 0.00219 0.01230 -1.72652 D56 3.12342 -0.00002 0.00521 0.00079 0.00596 3.12938 D57 -2.42126 0.00006 0.00126 -0.00035 0.00093 -2.42033 D58 2.68230 0.00007 -0.00087 0.00192 0.00100 2.68330 D59 1.67119 0.00007 0.00068 0.00048 0.00110 1.67229 D60 2.18579 -0.00002 -0.00212 -0.00406 -0.00623 2.17955 D61 3.06809 0.00002 0.00311 0.00269 0.00577 3.07387 D62 2.05698 0.00001 0.00466 0.00125 0.00588 2.06286 D63 2.57158 -0.00007 0.00186 -0.00330 -0.00146 2.57012 D64 -2.75993 0.00000 0.00298 0.00276 0.00569 -2.75424 D65 2.51214 0.00000 0.00453 0.00132 0.00579 2.51793 D66 3.02674 -0.00009 0.00173 -0.00323 -0.00155 3.02520 D67 0.92813 -0.00010 0.00685 0.00163 0.00843 0.93656 D68 -0.91635 -0.00007 -0.01185 -0.00162 -0.01340 -0.92976 D69 -2.54866 0.00008 -0.00711 0.00003 -0.00702 -2.55567 D70 -3.00567 0.00012 -0.00670 0.00026 -0.00631 -3.01198 D71 -2.12199 0.00003 -0.01179 -0.00130 -0.01295 -2.13494 D72 2.02226 -0.00003 -0.01324 -0.00199 -0.01513 2.00712 D73 -3.12638 0.00000 0.00731 0.00137 0.00866 -3.11772 D74 2.69979 0.00005 0.00773 0.00160 0.00937 2.70915 D75 -2.69971 -0.00005 0.00263 0.00005 0.00273 -2.69698 D76 1.44453 -0.00010 0.00119 -0.00065 0.00054 1.44507 D77 -2.11007 0.00007 0.00531 0.00230 0.00758 -2.10249 D78 -2.56709 0.00011 0.00573 0.00253 0.00828 -2.55880 D79 -1.68340 0.00002 0.00064 0.00098 0.00165 -1.68175 D80 2.46084 -0.00004 -0.00081 0.00028 -0.00054 2.46030 D81 1.99698 0.00006 0.00299 0.00170 0.00474 2.00172 D82 -1.99747 0.00000 -0.00412 -0.00180 -0.00588 -2.00335 D83 0.35179 0.00015 0.00922 0.00253 0.01178 0.36357 D84 0.00335 0.00015 0.01047 0.00280 0.01341 0.01676 D85 1.17954 -0.00011 0.00902 0.00240 0.01142 1.19096 D86 -1.64921 0.00017 0.00295 0.00105 0.00404 -1.64517 D87 2.29887 0.00029 0.00558 -0.00038 0.00526 2.30413 D88 1.95043 0.00029 0.00683 -0.00010 0.00690 1.95733 D89 3.12662 0.00002 0.00538 -0.00050 0.00490 3.13152 D90 0.29787 0.00031 -0.00069 -0.00186 -0.00248 0.29539 D91 -1.38064 -0.00018 0.01146 0.00334 0.01462 -1.36602 D92 -1.72908 -0.00018 0.01271 0.00361 0.01626 -1.71283 D93 -0.55289 -0.00045 0.01126 0.00321 0.01426 -0.53863 D94 2.90154 -0.00016 0.00519 0.00186 0.00688 2.90842 D95 -0.42328 -0.00006 0.00575 0.00245 0.00816 -0.41512 D96 0.26501 -0.00007 -0.00080 -0.00046 -0.00129 0.26372 D97 -2.32830 -0.00013 -0.00040 0.00293 0.00240 -2.32590 D98 1.31773 0.00005 -0.00060 0.00028 -0.00022 1.31750 D99 -0.08509 -0.00001 0.00716 0.00289 0.00997 -0.07512 D100 0.60320 -0.00002 0.00061 -0.00002 0.00052 0.60372 D101 -1.99011 -0.00008 0.00101 0.00337 0.00421 -1.98590 D102 1.65592 0.00010 0.00081 0.00072 0.00159 1.65750 D103 -1.22878 0.00026 0.00259 0.00145 0.00405 -1.22473 D104 -0.54049 0.00025 -0.00396 -0.00147 -0.00540 -0.54589 D105 -3.13380 0.00019 -0.00357 0.00192 -0.00171 -3.13551 D106 0.51222 0.00037 -0.00376 -0.00073 -0.00433 0.50789 D107 1.60022 -0.00002 0.00872 0.00270 0.01138 1.61160 D108 2.28851 -0.00003 0.00217 -0.00022 0.00193 2.29044 D109 -0.30481 -0.00009 0.00257 0.00318 0.00563 -0.29918 D110 -2.94197 0.00009 0.00237 0.00053 0.00300 -2.93897 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.027552 0.001800 NO RMS Displacement 0.004877 0.001200 NO Predicted change in Energy=-2.210518D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.462565 -0.766934 2.247321 2 6 0 -1.454094 -0.196071 1.454115 3 1 0 -0.718590 -1.518451 2.990378 4 1 0 0.433182 -0.195519 2.475799 5 6 0 -1.163656 0.759756 0.477962 6 1 0 -2.412763 -0.712539 1.390621 7 1 0 -1.965233 1.175771 -0.127995 8 1 0 -0.321199 1.429943 0.626960 9 6 0 -0.147925 -0.487555 -1.015878 10 6 0 0.836769 -1.092379 -0.230869 11 1 0 0.131980 0.261152 -1.753432 12 1 0 -1.045055 -1.046896 -1.267268 13 6 0 0.529621 -2.047396 0.734993 14 1 0 1.812756 -0.608455 -0.175221 15 1 0 1.320075 -2.494734 1.333095 16 1 0 -0.344166 -2.679531 0.602163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392189 0.000000 3 H 1.087409 2.156330 0.000000 4 H 1.086775 2.146078 1.827982 0.000000 5 C 2.439866 1.396722 3.420606 2.730164 0.000000 6 H 2.130766 1.090788 2.465550 3.089389 2.135619 7 H 3.416759 2.155524 4.305485 3.796390 1.087556 8 H 2.733463 2.147453 3.799564 2.574766 1.086777 9 C 3.290215 2.809253 4.175941 3.551729 2.195234 10 C 2.817021 2.981710 3.602375 2.879807 2.816833 11 H 4.173305 3.607360 5.137528 4.264466 2.628003 12 H 3.573515 2.880476 4.296102 4.113463 2.514734 13 C 2.216112 2.807075 2.631459 2.543453 3.288367 14 H 3.327297 3.673841 4.154132 3.016893 3.340311 15 H 2.645544 3.604790 2.802832 2.716384 4.182330 16 H 2.525587 2.850498 2.681766 3.207039 3.537752 6 7 8 9 10 6 H 0.000000 7 H 2.464182 0.000000 8 H 3.089991 1.826858 0.000000 9 C 3.312302 2.618702 2.530956 0.000000 10 C 3.651433 3.606425 2.904973 1.397023 0.000000 11 H 4.160392 2.806578 2.690300 1.087610 2.155684 12 H 3.007789 2.661751 3.201062 1.086693 2.148826 13 C 3.296865 4.166275 3.581543 2.440844 1.392582 14 H 4.507516 4.178384 3.058156 2.136724 1.090793 15 H 4.136860 5.138156 4.312249 3.420740 2.155497 16 H 2.961388 4.245509 4.109613 2.731543 2.146533 11 12 13 14 15 11 H 0.000000 12 H 1.825584 0.000000 13 C 3.417568 2.736723 0.000000 14 H 2.464138 3.090612 2.132012 0.000000 15 H 4.305012 3.801574 1.087500 2.464914 0.000000 16 H 3.797784 2.579054 1.086620 3.089659 1.827050 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.081261 1.215811 0.264972 2 6 0 1.456995 0.001637 -0.303179 3 1 0 1.388033 2.153960 -0.191347 4 1 0 0.906740 1.272668 1.336135 5 6 0 1.069435 -1.223929 0.243281 6 1 0 1.800473 0.010827 -1.338435 7 1 0 1.375743 -2.151283 -0.235224 8 1 0 0.921445 -1.301986 1.317102 9 6 0 -1.071846 -1.220217 -0.240411 10 6 0 -1.463294 0.007632 0.298874 11 1 0 -1.391534 -2.145843 0.232784 12 1 0 -0.905737 -1.301606 -1.311244 13 6 0 -1.071297 1.220532 -0.261928 14 1 0 -1.837004 0.018333 1.323596 15 1 0 -1.389221 2.158919 0.186413 16 1 0 -0.876464 1.277217 -1.329434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4773298 3.6036858 2.2865400 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5512784624 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.553891295 A.U. after 11 cycles Convg = 0.8053D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002464228 -0.002960797 -0.003119368 2 6 -0.000359293 0.000133724 0.000522320 3 1 -0.000339256 -0.000134499 -0.000316364 4 1 0.000073615 -0.000347928 -0.000312383 5 6 0.003484403 -0.003781038 -0.005014773 6 1 -0.000141465 0.000271236 0.000139780 7 1 0.000013732 -0.000235234 -0.000114034 8 1 0.000185330 -0.000279968 -0.000336678 9 6 -0.003784618 0.004063769 0.004663907 10 6 0.000376886 -0.000365638 -0.000236758 11 1 0.000071545 0.000303293 0.000350726 12 1 0.000090785 0.000008604 0.000179832 13 6 -0.002182860 0.002362076 0.003156695 14 1 -0.000184143 0.000146582 0.000057298 15 1 0.000091197 0.000689007 0.000354330 16 1 0.000139912 0.000126810 0.000025469 ------------------------------------------------------------------- Cartesian Forces: Max 0.005014773 RMS 0.001777369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001549336 RMS 0.000271051 Search for a local minimum. Step number 11 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 8 9 10 11 DE= -8.95D-05 DEPred=-2.21D-05 R= 4.05D+00 SS= 1.41D+00 RLast= 1.28D-01 DXNew= 2.4000D+00 3.8482D-01 Trust test= 4.05D+00 RLast= 1.28D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00423 0.01310 0.01835 0.02118 0.02424 Eigenvalues --- 0.02684 0.02936 0.03549 0.03919 0.04052 Eigenvalues --- 0.04275 0.04368 0.04711 0.05284 0.05351 Eigenvalues --- 0.05726 0.05999 0.06247 0.06349 0.06783 Eigenvalues --- 0.07476 0.07834 0.09247 0.09475 0.09985 Eigenvalues --- 0.10355 0.24163 0.25624 0.26075 0.26407 Eigenvalues --- 0.26711 0.27637 0.28218 0.28908 0.30116 Eigenvalues --- 0.31076 0.32194 0.32351 0.33958 0.36698 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.39887864D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.06691 -1.73464 0.77320 -0.04691 -0.05857 Iteration 1 RMS(Cart)= 0.00357505 RMS(Int)= 0.00003325 Iteration 2 RMS(Cart)= 0.00001017 RMS(Int)= 0.00002984 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002984 Iteration 1 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000388 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63086 0.00028 0.00122 -0.00070 0.00057 2.63143 R2 2.05491 0.00019 0.00049 -0.00055 -0.00004 2.05486 R3 2.05371 0.00014 -0.00070 -0.00036 -0.00103 2.05268 R4 5.32340 -0.00050 0.00328 0.00007 0.00333 5.32673 R5 4.18784 -0.00098 0.00003 0.00000 0.00005 4.18789 R6 4.99935 -0.00073 0.00002 -0.00220 -0.00216 4.99719 R7 4.77267 -0.00057 -0.00711 0.00002 -0.00710 4.76556 R8 2.63942 0.00054 0.00078 -0.00068 0.00015 2.63957 R9 2.06129 0.00000 -0.00025 0.00011 -0.00004 2.06125 R10 5.30872 -0.00060 0.00350 -0.00013 0.00336 5.31208 R11 5.63461 -0.00011 0.00778 -0.00035 0.00745 5.64207 R12 5.44331 -0.00023 -0.00736 0.00078 -0.00661 5.43670 R13 5.30460 -0.00037 0.00943 0.00105 0.01052 5.31513 R14 5.38666 -0.00015 0.00804 0.00340 0.01143 5.39809 R15 4.97274 -0.00059 0.00440 0.00008 0.00449 4.97723 R16 5.44205 -0.00038 -0.00921 0.00005 -0.00921 5.43283 R17 4.80643 -0.00068 -0.01785 -0.00190 -0.01976 4.78667 R18 2.05518 0.00039 0.00032 -0.00034 0.00000 2.05519 R19 2.05371 0.00026 -0.00049 -0.00050 -0.00096 2.05275 R20 4.14839 -0.00155 0.00006 0.00000 0.00007 4.14846 R21 5.32304 -0.00066 0.00139 -0.00143 -0.00003 5.32302 R22 4.96621 -0.00104 -0.00138 -0.00201 -0.00341 4.96279 R23 4.75216 -0.00082 -0.00861 0.00145 -0.00717 4.74499 R24 6.23017 -0.00009 0.02106 0.00493 0.02585 6.25602 R25 4.94863 -0.00099 0.00251 -0.00084 0.00166 4.95029 R26 4.78281 -0.00095 -0.01784 -0.00079 -0.01861 4.76420 R27 5.48960 -0.00038 -0.01935 -0.00271 -0.02209 5.46751 R28 2.63999 0.00056 0.00070 -0.00068 0.00007 2.64006 R29 2.05529 0.00044 0.00028 -0.00032 -0.00002 2.05527 R30 2.05355 0.00017 -0.00027 -0.00059 -0.00084 2.05272 R31 2.63160 0.00029 0.00119 -0.00088 0.00034 2.63194 R32 2.06130 -0.00009 0.00005 -0.00036 -0.00031 2.06099 R33 2.05508 0.00027 0.00022 -0.00026 -0.00002 2.05505 R34 2.05341 0.00010 -0.00032 -0.00051 -0.00080 2.05261 A1 2.10021 -0.00020 -0.00114 -0.00087 -0.00206 2.09816 A2 2.08427 0.00000 0.00192 -0.00022 0.00172 2.08599 A3 2.15414 0.00027 0.00427 0.00095 0.00516 2.15930 A4 1.99740 0.00004 0.00067 0.00109 0.00168 1.99907 A5 2.25221 0.00022 0.00211 -0.00002 0.00210 2.25431 A6 1.51419 0.00011 0.00396 0.00140 0.00540 1.51959 A7 1.50353 0.00003 -0.00008 -0.00075 -0.00078 1.50275 A8 1.43100 -0.00003 -0.01151 -0.00207 -0.01357 1.41743 A9 2.09034 0.00015 -0.00940 -0.00119 -0.01060 2.07974 A10 0.80895 0.00017 -0.00028 -0.00026 -0.00055 0.80841 A11 0.82009 0.00016 0.00058 -0.00027 0.00030 0.82039 A12 0.72080 0.00019 0.00071 0.00034 0.00104 0.72184 A13 2.13023 -0.00017 -0.00042 0.00061 0.00015 2.13038 A14 2.05438 0.00005 0.00050 0.00020 0.00062 2.05500 A15 1.69840 -0.00004 -0.00185 0.00010 -0.00178 1.69662 A16 1.89234 -0.00007 -0.00222 -0.00064 -0.00290 1.88944 A17 2.05567 0.00004 0.00048 -0.00052 -0.00010 2.05556 A18 1.69647 -0.00017 -0.00264 -0.00056 -0.00320 1.69327 A19 1.88217 -0.00018 -0.00145 -0.00050 -0.00197 1.88020 A20 1.88423 0.00013 0.00426 0.00082 0.00504 1.88927 A21 2.09442 0.00020 0.00595 0.00173 0.00765 2.10207 A22 1.50069 0.00007 0.00394 0.00097 0.00497 1.50567 A23 1.48299 0.00012 0.00785 0.00258 0.01043 1.49342 A24 0.89918 0.00020 -0.00072 -0.00028 -0.00100 0.89819 A25 1.00720 0.00018 -0.00019 -0.00046 -0.00066 1.00654 A26 0.74985 0.00012 0.00030 -0.00025 0.00005 0.74991 A27 0.75254 0.00008 -0.00068 -0.00041 -0.00110 0.75144 A28 1.00369 0.00017 0.00050 -0.00039 0.00011 1.00380 A29 0.93352 0.00012 0.00131 -0.00043 0.00086 0.93439 A30 2.09199 -0.00020 0.00086 -0.00069 0.00009 2.09208 A31 2.07989 -0.00002 0.00194 0.00023 0.00220 2.08209 A32 2.17256 0.00038 0.00180 0.00034 0.00213 2.17468 A33 1.99528 -0.00003 0.00075 0.00074 0.00142 1.99669 A34 2.25846 0.00029 0.00144 -0.00031 0.00114 2.25961 A35 1.53365 0.00006 -0.00062 -0.00006 -0.00064 1.53300 A36 1.49362 0.00005 0.00221 -0.00016 0.00206 1.49568 A37 1.42147 0.00004 -0.00835 -0.00057 -0.00891 1.41256 A38 2.09627 0.00029 -0.00869 -0.00056 -0.00931 2.08696 A39 0.81133 0.00027 0.00019 -0.00007 0.00012 0.81145 A40 0.82233 0.00024 0.00089 -0.00019 0.00070 0.82303 A41 0.72451 0.00027 0.00091 0.00019 0.00110 0.72562 A42 0.81389 0.00025 -0.00010 -0.00029 -0.00040 0.81349 A43 0.82146 0.00027 0.00131 -0.00010 0.00120 0.82267 A44 2.27114 0.00023 -0.00122 -0.00124 -0.00245 2.26869 A45 0.72453 0.00026 0.00115 0.00015 0.00130 0.72583 A46 2.18171 0.00033 0.00033 -0.00046 -0.00015 2.18156 A47 1.54207 0.00003 -0.00247 -0.00063 -0.00308 1.53899 A48 1.40246 0.00017 -0.00285 0.00091 -0.00194 1.40051 A49 1.50701 -0.00005 -0.00090 -0.00118 -0.00209 1.50492 A50 2.07556 0.00042 -0.00249 0.00100 -0.00156 2.07400 A51 2.09173 -0.00020 0.00016 -0.00066 -0.00051 2.09122 A52 2.08179 -0.00010 0.00159 -0.00007 0.00154 2.08333 A53 1.99316 0.00004 0.00092 0.00110 0.00195 1.99511 A54 0.89580 0.00021 -0.00017 0.00003 -0.00013 0.89567 A55 0.99566 0.00023 0.00202 0.00037 0.00238 0.99804 A56 1.69028 -0.00015 -0.00163 0.00001 -0.00164 1.68865 A57 1.89290 0.00003 0.00273 0.00044 0.00314 1.89604 A58 0.74893 0.00010 0.00051 -0.00020 0.00031 0.74923 A59 0.74640 0.00016 0.00116 0.00006 0.00121 0.74760 A60 2.12381 0.00004 0.00030 -0.00046 -0.00019 2.12362 A61 0.99940 0.00022 0.00154 0.00013 0.00166 1.00106 A62 0.92252 0.00020 0.00352 0.00051 0.00400 0.92652 A63 1.86975 -0.00012 0.00099 0.00051 0.00147 1.87123 A64 1.51004 -0.00003 0.00238 0.00048 0.00286 1.51290 A65 1.69084 0.00001 0.00053 0.00049 0.00104 1.69188 A66 1.90803 0.00000 -0.00071 -0.00075 -0.00149 1.90654 A67 1.87835 0.00004 0.00134 0.00039 0.00172 1.88006 A68 1.52717 -0.00008 -0.00161 -0.00082 -0.00241 1.52476 A69 2.13078 -0.00016 0.00040 0.00033 0.00070 2.13149 A70 2.05699 0.00003 -0.00052 -0.00023 -0.00080 2.05619 A71 2.05580 0.00005 0.00008 -0.00004 -0.00003 2.05577 A72 0.69316 0.00005 -0.00341 -0.00096 -0.00438 0.68878 A73 0.81296 0.00012 -0.00119 -0.00055 -0.00174 0.81122 A74 0.81985 0.00016 0.00072 -0.00025 0.00045 0.82031 A75 2.27058 0.00009 -0.00128 -0.00157 -0.00286 2.26772 A76 0.72130 0.00017 0.00095 0.00022 0.00115 0.72245 A77 0.82960 0.00006 -0.00289 -0.00115 -0.00402 0.82558 A78 2.16666 0.00017 0.00074 0.00013 0.00081 2.16747 A79 1.52686 0.00002 0.00193 0.00027 0.00223 1.52910 A80 1.41038 0.00006 -0.00524 -0.00079 -0.00600 1.40439 A81 1.08745 0.00014 -0.00139 -0.00083 -0.00224 1.08521 A82 1.52141 -0.00009 -0.00350 -0.00227 -0.00575 1.51567 A83 2.06774 0.00024 -0.00229 0.00019 -0.00213 2.06561 A84 1.62793 0.00006 -0.00158 -0.00081 -0.00243 1.62550 A85 2.35446 0.00009 -0.00045 -0.00061 -0.00110 2.35336 A86 1.09525 0.00010 0.00150 0.00175 0.00328 1.09853 A87 2.09813 -0.00014 -0.00098 -0.00080 -0.00178 2.09636 A88 2.08464 -0.00003 0.00127 0.00002 0.00126 2.08590 A89 1.99591 0.00006 0.00116 0.00117 0.00222 1.99812 D1 -3.12759 0.00015 0.00126 0.00145 0.00275 -3.12484 D2 -0.30355 -0.00012 0.00268 0.00238 0.00513 -0.29842 D3 -2.30614 -0.00026 -0.00129 0.00127 0.00001 -2.30613 D4 -1.96602 -0.00018 -0.00094 0.00151 0.00058 -1.96544 D5 0.50819 0.00050 -0.00194 0.00114 -0.00078 0.50741 D6 -2.95095 0.00023 -0.00053 0.00207 0.00159 -2.94936 D7 1.32964 0.00009 -0.00450 0.00096 -0.00352 1.32612 D8 1.66976 0.00017 -0.00415 0.00120 -0.00295 1.66681 D9 -1.24410 0.00035 0.00956 0.00351 0.01311 -1.23099 D10 1.57994 0.00009 0.01098 0.00444 0.01548 1.59542 D11 -0.42264 -0.00006 0.00700 0.00333 0.01037 -0.41228 D12 -0.08253 0.00002 0.00735 0.00357 0.01093 -0.07159 D13 2.56667 -0.00015 -0.00080 -0.00183 -0.00263 2.56403 D14 3.02188 -0.00012 -0.00074 -0.00192 -0.00266 3.01922 D15 2.18139 -0.00011 -0.00337 -0.00303 -0.00640 2.17499 D16 -1.96507 -0.00013 -0.00384 -0.00312 -0.00695 -1.97202 D17 3.07340 0.00006 0.00553 0.00250 0.00801 3.08141 D18 -2.75457 0.00009 0.00559 0.00241 0.00798 -2.74659 D19 2.68812 0.00010 0.00296 0.00130 0.00424 2.69236 D20 -1.45834 0.00007 0.00249 0.00120 0.00369 -1.45465 D21 2.06121 -0.00004 0.00465 0.00172 0.00637 2.06758 D22 2.51642 -0.00001 0.00472 0.00163 0.00634 2.52276 D23 1.67593 0.00000 0.00208 0.00052 0.00260 1.67853 D24 -2.47053 -0.00003 0.00161 0.00043 0.00205 -2.46848 D25 3.13181 -0.00002 -0.00067 -0.00115 -0.00184 3.12997 D26 -0.53674 -0.00056 0.00676 -0.00033 0.00642 -0.53032 D27 1.21162 -0.00026 -0.00209 -0.00070 -0.00280 1.20882 D28 0.30799 0.00024 -0.00213 -0.00221 -0.00434 0.30365 D29 2.92263 -0.00029 0.00530 -0.00138 0.00392 2.92655 D30 -1.61220 0.00000 -0.00355 -0.00176 -0.00530 -1.61750 D31 2.29183 0.00033 0.00491 -0.00001 0.00489 2.29672 D32 -1.37672 -0.00020 0.01234 0.00082 0.01316 -1.36357 D33 0.37164 0.00010 0.00349 0.00044 0.00393 0.37557 D34 1.94426 0.00030 0.00655 0.00039 0.00691 1.95117 D35 -1.72429 -0.00024 0.01397 0.00121 0.01517 -1.70912 D36 0.02407 0.00006 0.00512 0.00084 0.00595 0.03002 D37 -2.69046 -0.00007 -0.00077 -0.00122 -0.00197 -2.69243 D38 -1.67602 0.00004 0.00027 -0.00080 -0.00051 -1.67654 D39 -2.13155 0.00008 -0.00562 -0.00038 -0.00599 -2.13754 D40 1.45818 -0.00016 -0.00183 -0.00178 -0.00363 1.45455 D41 2.47261 -0.00004 -0.00079 -0.00135 -0.00217 2.47044 D42 2.01708 0.00000 -0.00668 -0.00094 -0.00764 2.00944 D43 -3.11674 -0.00001 0.00410 0.00053 0.00465 -3.11210 D44 -2.10231 0.00010 0.00514 0.00095 0.00610 -2.09621 D45 -2.55784 0.00015 -0.00075 0.00137 0.00063 -2.55721 D46 2.70969 0.00000 0.00500 0.00070 0.00573 2.71542 D47 -2.55906 0.00011 0.00604 0.00113 0.00719 -2.55187 D48 -3.01459 0.00016 0.00015 0.00154 0.00172 -3.01288 D49 -2.42660 0.00003 0.00226 -0.00010 0.00212 -2.42448 D50 2.42930 -0.00007 -0.00229 -0.00113 -0.00344 2.42586 D51 -3.12041 -0.00004 -0.00458 -0.00206 -0.00668 -3.12709 D52 3.11684 0.00004 0.00476 0.00182 0.00660 3.12344 D53 1.68955 -0.00006 0.00021 0.00080 0.00104 1.69059 D54 2.42302 -0.00003 -0.00208 -0.00014 -0.00220 2.42082 D55 -1.72652 0.00006 0.00739 0.00171 0.00909 -1.71743 D56 3.12938 -0.00004 0.00284 0.00068 0.00353 3.13291 D57 -2.42033 -0.00001 0.00055 -0.00025 0.00029 -2.42004 D58 2.68330 0.00012 0.00287 0.00182 0.00467 2.68797 D59 1.67229 0.00002 0.00125 0.00109 0.00234 1.67463 D60 2.17955 -0.00006 -0.00470 -0.00274 -0.00746 2.17210 D61 3.07387 0.00006 0.00471 0.00252 0.00722 3.08108 D62 2.06286 -0.00004 0.00310 0.00179 0.00489 2.06774 D63 2.57012 -0.00012 -0.00286 -0.00204 -0.00491 2.56521 D64 -2.75424 0.00008 0.00462 0.00248 0.00708 -2.74716 D65 2.51793 -0.00002 0.00300 0.00175 0.00475 2.52268 D66 3.02520 -0.00010 -0.00295 -0.00208 -0.00504 3.02015 D67 0.93656 -0.00018 0.00465 0.00150 0.00612 0.94269 D68 -0.92976 0.00012 -0.00731 -0.00165 -0.00896 -0.93872 D69 -2.55567 0.00014 -0.00228 0.00126 -0.00103 -2.55671 D70 -3.01198 0.00014 -0.00175 0.00141 -0.00035 -3.01233 D71 -2.13494 0.00010 -0.00631 0.00004 -0.00629 -2.14122 D72 2.00712 0.00004 -0.00631 0.00011 -0.00622 2.00090 D73 -3.11772 -0.00001 0.00359 0.00071 0.00431 -3.11341 D74 2.70915 -0.00001 0.00412 0.00087 0.00500 2.71415 D75 -2.69698 -0.00005 -0.00043 -0.00051 -0.00094 -2.69792 D76 1.44507 -0.00010 -0.00044 -0.00043 -0.00087 1.44421 D77 -2.10249 0.00012 0.00436 0.00113 0.00550 -2.09699 D78 -2.55880 0.00012 0.00489 0.00128 0.00618 -2.55262 D79 -1.68175 0.00008 0.00034 -0.00009 0.00025 -1.68151 D80 2.46030 0.00003 0.00033 -0.00002 0.00032 2.46062 D81 2.00172 0.00016 0.00288 0.00084 0.00376 2.00548 D82 -2.00335 -0.00009 -0.00320 -0.00049 -0.00374 -2.00709 D83 0.36357 0.00013 0.00518 0.00116 0.00631 0.36988 D84 0.01676 0.00009 0.00638 0.00149 0.00784 0.02460 D85 1.19096 -0.00015 0.00256 0.00092 0.00344 1.19440 D86 -1.64517 0.00017 0.00323 0.00071 0.00391 -1.64126 D87 2.30413 0.00027 0.00188 -0.00085 0.00103 2.30516 D88 1.95733 0.00023 0.00308 -0.00051 0.00256 1.95989 D89 3.13152 -0.00001 -0.00075 -0.00108 -0.00183 3.12969 D90 0.29539 0.00032 -0.00008 -0.00129 -0.00136 0.29402 D91 -1.36602 -0.00025 0.00767 0.00025 0.00790 -1.35812 D92 -1.71283 -0.00029 0.00887 0.00058 0.00943 -1.70340 D93 -0.53863 -0.00052 0.00504 0.00002 0.00503 -0.53360 D94 2.90842 -0.00020 0.00571 -0.00019 0.00550 2.91392 D95 -0.41512 -0.00006 0.00602 0.00255 0.00857 -0.40655 D96 0.26372 -0.00005 -0.00023 0.00000 -0.00026 0.26347 D97 -2.32590 -0.00011 0.00342 0.00277 0.00621 -2.31969 D98 1.31750 0.00011 0.00024 0.00155 0.00178 1.31928 D99 -0.07512 0.00002 0.00664 0.00272 0.00936 -0.06577 D100 0.60372 0.00003 0.00039 0.00017 0.00053 0.60425 D101 -1.98590 -0.00004 0.00404 0.00295 0.00700 -1.97890 D102 1.65750 0.00019 0.00086 0.00173 0.00257 1.66007 D103 -1.22473 0.00028 0.00625 0.00178 0.00804 -1.21669 D104 -0.54589 0.00029 0.00000 -0.00077 -0.00078 -0.54667 D105 -3.13551 0.00023 0.00365 0.00200 0.00568 -3.12983 D106 0.50789 0.00045 0.00047 0.00078 0.00125 0.50914 D107 1.61160 -0.00005 0.00548 0.00195 0.00744 1.61904 D108 2.29044 -0.00003 -0.00077 -0.00060 -0.00138 2.28906 D109 -0.29918 -0.00010 0.00288 0.00218 0.00509 -0.29410 D110 -2.93897 0.00013 -0.00030 0.00096 0.00065 -2.93831 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.019898 0.001800 NO RMS Displacement 0.003574 0.001200 NO Predicted change in Energy=-1.458370D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.466651 -0.770574 2.246399 2 6 0 -1.456773 -0.194235 1.454866 3 1 0 -0.727180 -1.522284 2.987660 4 1 0 0.433173 -0.206049 2.473380 5 6 0 -1.163163 0.759966 0.477959 6 1 0 -2.419335 -0.703765 1.394657 7 1 0 -1.963433 1.179009 -0.127641 8 1 0 -0.314059 1.422368 0.620192 9 6 0 -0.148987 -0.488590 -1.015953 10 6 0 0.837694 -1.091336 -0.231774 11 1 0 0.129159 0.261091 -1.753171 12 1 0 -1.047972 -1.046258 -1.262473 13 6 0 0.534183 -2.046202 0.735647 14 1 0 1.812478 -0.605145 -0.178045 15 1 0 1.327342 -2.486512 1.335357 16 1 0 -0.337338 -2.681324 0.605688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392491 0.000000 3 H 1.087387 2.155336 0.000000 4 H 1.086229 2.146952 1.828491 0.000000 5 C 2.440299 1.396802 3.420138 2.731882 0.000000 6 H 2.131409 1.090767 2.463944 3.090011 2.135606 7 H 3.417206 2.155652 4.304696 3.798344 1.087558 8 H 2.734379 2.148460 3.800862 2.577674 1.086270 9 C 3.289888 2.811031 4.175134 3.548828 2.195272 10 C 2.818784 2.985653 3.605454 2.874931 2.816819 11 H 4.173234 3.607492 5.137044 4.263142 2.626197 12 H 3.567368 2.876976 4.288722 4.105647 2.510940 13 C 2.216138 2.812643 2.633835 2.532999 3.289675 14 H 3.331625 3.677396 4.160853 3.015264 3.338907 15 H 2.644400 3.608339 2.807295 2.700953 4.180594 16 H 2.521828 2.856545 2.677525 3.195144 3.541296 6 7 8 9 10 6 H 0.000000 7 H 2.463753 0.000000 8 H 3.090700 1.827269 0.000000 9 C 3.318407 2.619581 2.521107 0.000000 10 C 3.661111 3.607163 2.893284 1.397060 0.000000 11 H 4.163483 2.804258 2.679153 1.087601 2.155395 12 H 3.009698 2.660400 3.190168 1.086250 2.149444 13 C 3.310544 4.169573 3.572649 2.441511 1.392764 14 H 4.515679 4.176512 3.044692 2.136122 1.090629 15 H 4.149614 5.138640 4.299419 3.420511 2.154570 16 H 2.977906 4.252544 4.103784 2.733729 2.147115 11 12 13 14 15 11 H 0.000000 12 H 1.826357 0.000000 13 C 3.417873 2.737807 0.000000 14 H 2.462711 3.090750 2.132022 0.000000 15 H 4.303948 3.803310 1.087487 2.462780 0.000000 16 H 3.799953 2.582338 1.086194 3.089736 1.827985 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.078026 1.218950 0.262388 2 6 0 1.460639 0.003874 -0.299956 3 1 0 1.385301 2.155430 -0.196958 4 1 0 0.894182 1.279727 1.331219 5 6 0 1.071489 -1.221289 0.246480 6 1 0 1.814229 0.010860 -1.331797 7 1 0 1.381924 -2.149150 -0.228373 8 1 0 0.909126 -1.297869 1.317814 9 6 0 -1.068200 -1.222413 -0.244386 10 6 0 -1.464819 0.003090 0.296549 11 1 0 -1.385047 -2.149718 0.227409 12 1 0 -0.894271 -1.301383 -1.313709 13 6 0 -1.075648 1.219036 -0.260059 14 1 0 -1.840519 0.009646 1.320404 15 1 0 -1.394573 2.154093 0.194454 16 1 0 -0.879272 1.280879 -1.326563 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4782535 3.6008243 2.2842526 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5253238314 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.553925169 A.U. after 9 cycles Convg = 0.9796D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002345251 -0.003033218 -0.003348699 2 6 0.000110887 0.000209586 0.000342939 3 1 -0.000151962 -0.000130385 -0.000223539 4 1 0.000042525 0.000026742 0.000034136 5 6 0.003526519 -0.004069670 -0.005139362 6 1 -0.000092549 0.000228947 0.000129922 7 1 0.000055678 -0.000157631 -0.000083328 8 1 0.000082798 0.000123467 0.000073534 9 6 -0.003649989 0.004113485 0.004848861 10 6 -0.000087893 -0.000381710 -0.000174546 11 1 -0.000017628 0.000203798 0.000246135 12 1 0.000074182 -0.000269241 -0.000109796 13 6 -0.002239278 0.002647485 0.003144096 14 1 -0.000064359 0.000158708 0.000067073 15 1 -0.000030614 0.000465551 0.000322346 16 1 0.000096432 -0.000135915 -0.000129773 ------------------------------------------------------------------- Cartesian Forces: Max 0.005139362 RMS 0.001815292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001554878 RMS 0.000268249 Search for a local minimum. Step number 12 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 8 9 10 11 12 DE= -3.39D-05 DEPred=-1.46D-05 R= 2.32D+00 SS= 1.41D+00 RLast= 8.43D-02 DXNew= 2.4000D+00 2.5304D-01 Trust test= 2.32D+00 RLast= 8.43D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00345 0.01239 0.01392 0.01861 0.02496 Eigenvalues --- 0.02621 0.02959 0.03545 0.03919 0.04049 Eigenvalues --- 0.04278 0.04424 0.04700 0.05297 0.05378 Eigenvalues --- 0.05726 0.05995 0.06029 0.06349 0.06717 Eigenvalues --- 0.07244 0.07507 0.09242 0.09473 0.09963 Eigenvalues --- 0.10538 0.24107 0.25638 0.26089 0.26431 Eigenvalues --- 0.26720 0.27646 0.28232 0.28901 0.30100 Eigenvalues --- 0.30932 0.32141 0.32298 0.33951 0.36711 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.49224696D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.01240 -1.50165 0.59654 -0.10083 -0.00646 Iteration 1 RMS(Cart)= 0.00230847 RMS(Int)= 0.00001269 Iteration 2 RMS(Cart)= 0.00000450 RMS(Int)= 0.00001085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001085 Iteration 1 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000745 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000804 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000921 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00001044 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63143 0.00025 0.00010 -0.00004 0.00009 2.63151 R2 2.05486 0.00021 -0.00009 0.00002 -0.00006 2.05481 R3 2.05268 0.00022 -0.00039 0.00014 -0.00027 2.05240 R4 5.32673 -0.00057 0.00265 -0.00010 0.00253 5.32926 R5 4.18789 -0.00099 0.00005 0.00000 0.00002 4.18791 R6 4.99719 -0.00071 -0.00250 -0.00271 -0.00523 4.99197 R7 4.76556 -0.00047 -0.00199 0.00053 -0.00147 4.76409 R8 2.63957 0.00047 0.00036 -0.00017 0.00022 2.63980 R9 2.06125 0.00004 0.00032 -0.00023 0.00011 2.06136 R10 5.31208 -0.00069 0.00268 -0.00050 0.00215 5.31423 R11 5.64207 -0.00027 0.00524 -0.00148 0.00376 5.64583 R12 5.43670 -0.00018 0.00011 0.00132 0.00141 5.43811 R13 5.31513 -0.00045 0.00584 0.00021 0.00604 5.32117 R14 5.39809 -0.00013 0.00788 0.00272 0.01058 5.40866 R15 4.97723 -0.00059 0.00188 -0.00086 0.00101 4.97823 R16 5.43283 -0.00030 -0.00192 0.00164 -0.00031 5.43253 R17 4.78667 -0.00051 -0.00786 -0.00018 -0.00805 4.77863 R18 2.05519 0.00038 -0.00003 -0.00005 -0.00006 2.05513 R19 2.05275 0.00031 -0.00033 0.00020 -0.00015 2.05260 R20 4.14846 -0.00155 0.00006 0.00000 -0.00001 4.14845 R21 5.32302 -0.00075 0.00069 -0.00138 -0.00072 5.32230 R22 4.96279 -0.00102 -0.00250 -0.00213 -0.00467 4.95812 R23 4.74499 -0.00069 -0.00073 0.00182 0.00106 4.74605 R24 6.25602 -0.00018 0.01395 0.00138 0.01528 6.27130 R25 4.95029 -0.00098 0.00016 -0.00143 -0.00130 4.94899 R26 4.76420 -0.00076 -0.00645 0.00064 -0.00583 4.75837 R27 5.46751 -0.00030 -0.00753 -0.00079 -0.00834 5.45918 R28 2.64006 0.00049 0.00039 -0.00024 0.00019 2.64025 R29 2.05527 0.00042 0.00002 -0.00007 -0.00003 2.05524 R30 2.05272 0.00024 -0.00022 0.00011 -0.00011 2.05261 R31 2.63194 0.00027 -0.00006 0.00002 0.00000 2.63194 R32 2.06099 0.00002 -0.00009 0.00020 0.00011 2.06110 R33 2.05505 0.00026 -0.00005 -0.00005 -0.00008 2.05497 R34 2.05261 0.00018 -0.00021 0.00000 -0.00021 2.05240 A1 2.09816 -0.00014 -0.00227 0.00019 -0.00209 2.09607 A2 2.08599 -0.00004 -0.00024 0.00054 0.00032 2.08630 A3 2.15930 0.00024 0.00308 0.00046 0.00352 2.16282 A4 1.99907 0.00000 0.00264 -0.00049 0.00215 2.00123 A5 2.25431 0.00022 0.00060 -0.00051 0.00009 2.25439 A6 1.51959 0.00008 0.00340 -0.00011 0.00332 1.52291 A7 1.50275 0.00003 -0.00098 -0.00120 -0.00217 1.50059 A8 1.41743 0.00006 -0.00615 -0.00111 -0.00727 1.41017 A9 2.07974 0.00023 -0.00431 -0.00035 -0.00465 2.07509 A10 0.80841 0.00018 -0.00060 0.00030 -0.00030 0.80811 A11 0.82039 0.00017 -0.00022 0.00010 -0.00011 0.82029 A12 0.72184 0.00018 0.00096 0.00014 0.00110 0.72295 A13 2.13038 -0.00013 0.00026 0.00082 0.00106 2.13144 A14 2.05500 0.00003 0.00062 -0.00038 0.00022 2.05522 A15 1.69662 -0.00001 -0.00108 0.00054 -0.00054 1.69608 A16 1.88944 -0.00004 -0.00224 0.00018 -0.00207 1.88737 A17 2.05556 0.00003 -0.00078 -0.00027 -0.00107 2.05449 A18 1.69327 -0.00014 -0.00202 0.00008 -0.00194 1.69133 A19 1.88020 -0.00015 -0.00179 0.00028 -0.00151 1.87869 A20 1.88927 0.00011 0.00205 0.00007 0.00212 1.89139 A21 2.10207 0.00018 0.00356 0.00057 0.00413 2.10620 A22 1.50567 0.00004 0.00217 0.00010 0.00228 1.50794 A23 1.49342 0.00008 0.00545 0.00091 0.00635 1.49977 A24 0.89819 0.00021 -0.00068 0.00013 -0.00054 0.89764 A25 1.00654 0.00019 -0.00083 0.00016 -0.00066 1.00588 A26 0.74991 0.00013 -0.00043 0.00010 -0.00032 0.74958 A27 0.75144 0.00010 -0.00095 0.00006 -0.00088 0.75056 A28 1.00380 0.00017 -0.00057 0.00016 -0.00040 1.00340 A29 0.93439 0.00011 -0.00049 0.00029 -0.00019 0.93420 A30 2.09208 -0.00017 -0.00104 0.00009 -0.00096 2.09112 A31 2.08209 -0.00008 0.00051 0.00046 0.00100 2.08309 A32 2.17468 0.00035 0.00154 0.00009 0.00164 2.17633 A33 1.99669 -0.00004 0.00159 -0.00020 0.00141 1.99811 A34 2.25961 0.00030 0.00010 -0.00066 -0.00053 2.25907 A35 1.53300 0.00007 0.00011 -0.00089 -0.00076 1.53225 A36 1.49568 0.00006 0.00056 -0.00076 -0.00020 1.49547 A37 1.41256 0.00015 -0.00346 0.00001 -0.00346 1.40910 A38 2.08696 0.00039 -0.00333 0.00008 -0.00325 2.08372 A39 0.81145 0.00027 -0.00014 0.00029 0.00016 0.81161 A40 0.82303 0.00024 -0.00004 0.00011 0.00009 0.82312 A41 0.72562 0.00026 0.00082 0.00003 0.00086 0.72647 A42 0.81349 0.00025 -0.00047 0.00013 -0.00033 0.81316 A43 0.82267 0.00025 0.00024 0.00014 0.00039 0.82306 A44 2.26869 0.00025 -0.00185 -0.00119 -0.00303 2.26566 A45 0.72583 0.00025 0.00074 0.00006 0.00082 0.72665 A46 2.18156 0.00030 0.00020 -0.00041 -0.00021 2.18135 A47 1.53899 0.00004 -0.00118 -0.00122 -0.00239 1.53660 A48 1.40051 0.00023 0.00016 0.00073 0.00089 1.40140 A49 1.50492 -0.00001 -0.00176 -0.00127 -0.00303 1.50189 A50 2.07400 0.00047 0.00047 0.00092 0.00139 2.07539 A51 2.09122 -0.00017 -0.00132 0.00029 -0.00104 2.09018 A52 2.08333 -0.00012 -0.00016 0.00037 0.00023 2.08356 A53 1.99511 0.00001 0.00236 -0.00022 0.00216 1.99727 A54 0.89567 0.00022 -0.00015 0.00031 0.00017 0.89584 A55 0.99804 0.00021 0.00086 0.00061 0.00148 0.99952 A56 1.68865 -0.00011 -0.00113 0.00043 -0.00071 1.68793 A57 1.89604 0.00002 0.00136 -0.00028 0.00108 1.89712 A58 0.74923 0.00011 -0.00040 0.00015 -0.00024 0.74899 A59 0.74760 0.00015 0.00018 0.00027 0.00047 0.74808 A60 2.12362 0.00003 -0.00066 -0.00086 -0.00152 2.12210 A61 1.00106 0.00021 0.00034 0.00057 0.00091 1.00197 A62 0.92652 0.00016 0.00136 0.00092 0.00228 0.92880 A63 1.87123 -0.00010 0.00003 0.00096 0.00099 1.87221 A64 1.51290 -0.00005 0.00138 -0.00026 0.00111 1.51401 A65 1.69188 0.00003 0.00017 0.00068 0.00085 1.69273 A66 1.90654 -0.00001 -0.00115 -0.00107 -0.00222 1.90432 A67 1.88006 0.00004 0.00019 0.00070 0.00090 1.88096 A68 1.52476 -0.00010 -0.00142 -0.00118 -0.00261 1.52215 A69 2.13149 -0.00013 0.00012 0.00053 0.00062 2.13211 A70 2.05619 0.00002 -0.00051 -0.00033 -0.00085 2.05534 A71 2.05577 0.00003 0.00009 -0.00020 -0.00012 2.05564 A72 0.68878 0.00007 -0.00227 -0.00041 -0.00268 0.68610 A73 0.81122 0.00014 -0.00125 0.00008 -0.00117 0.81005 A74 0.82031 0.00016 -0.00028 0.00014 -0.00012 0.82019 A75 2.26772 0.00011 -0.00245 -0.00165 -0.00411 2.26361 A76 0.72245 0.00017 0.00091 0.00000 0.00091 0.72336 A77 0.82558 0.00008 -0.00249 -0.00032 -0.00280 0.82278 A78 2.16747 0.00015 0.00096 0.00005 0.00099 2.16846 A79 1.52910 0.00001 0.00130 -0.00098 0.00035 1.52945 A80 1.40439 0.00010 -0.00271 -0.00052 -0.00323 1.40116 A81 1.08521 0.00015 -0.00154 -0.00023 -0.00176 1.08345 A82 1.51567 -0.00005 -0.00386 -0.00232 -0.00618 1.50948 A83 2.06561 0.00028 -0.00047 0.00020 -0.00025 2.06536 A84 1.62550 0.00003 -0.00099 -0.00087 -0.00187 1.62364 A85 2.35336 0.00010 -0.00075 -0.00118 -0.00196 2.35141 A86 1.09853 0.00013 0.00244 0.00145 0.00389 1.10242 A87 2.09636 -0.00009 -0.00205 0.00043 -0.00163 2.09472 A88 2.08590 -0.00004 0.00003 0.00046 0.00050 2.08639 A89 1.99812 0.00000 0.00267 -0.00025 0.00242 2.00054 D1 -3.12484 0.00012 0.00294 0.00129 0.00424 -3.12059 D2 -0.29842 -0.00011 0.00294 0.00183 0.00478 -0.29365 D3 -2.30613 -0.00025 0.00097 0.00155 0.00251 -2.30361 D4 -1.96544 -0.00015 0.00139 0.00176 0.00314 -1.96230 D5 0.50741 0.00053 0.00188 0.00088 0.00278 0.51019 D6 -2.94936 0.00030 0.00188 0.00142 0.00331 -2.94605 D7 1.32612 0.00015 -0.00009 0.00113 0.00105 1.32717 D8 1.66681 0.00025 0.00032 0.00134 0.00168 1.66848 D9 -1.23099 0.00031 0.00848 0.00168 0.01019 -1.22080 D10 1.59542 0.00008 0.00848 0.00222 0.01072 1.60614 D11 -0.41228 -0.00007 0.00651 0.00194 0.00846 -0.40382 D12 -0.07159 0.00003 0.00693 0.00215 0.00908 -0.06251 D13 2.56403 -0.00010 -0.00325 -0.00084 -0.00409 2.55995 D14 3.01922 -0.00006 -0.00337 -0.00095 -0.00430 3.01492 D15 2.17499 -0.00006 -0.00515 -0.00169 -0.00684 2.16815 D16 -1.97202 -0.00009 -0.00580 -0.00195 -0.00775 -1.97976 D17 3.08141 0.00004 0.00500 0.00148 0.00648 3.08789 D18 -2.74659 0.00008 0.00489 0.00136 0.00627 -2.74033 D19 2.69236 0.00008 0.00310 0.00063 0.00373 2.69609 D20 -1.45465 0.00006 0.00245 0.00036 0.00282 -1.45182 D21 2.06758 -0.00004 0.00318 0.00147 0.00465 2.07223 D22 2.52276 0.00001 0.00306 0.00136 0.00444 2.52720 D23 1.67853 0.00000 0.00128 0.00062 0.00189 1.68043 D24 -2.46848 -0.00002 0.00063 0.00036 0.00099 -2.46749 D25 3.12997 0.00003 -0.00237 -0.00097 -0.00334 3.12662 D26 -0.53032 -0.00061 0.00048 -0.00026 0.00019 -0.53013 D27 1.20882 -0.00022 -0.00289 0.00018 -0.00272 1.20610 D28 0.30365 0.00025 -0.00261 -0.00150 -0.00410 0.29955 D29 2.92655 -0.00038 0.00025 -0.00079 -0.00057 2.92598 D30 -1.61750 0.00001 -0.00312 -0.00035 -0.00348 -1.62098 D31 2.29672 0.00034 0.00164 -0.00061 0.00104 2.29776 D32 -1.36357 -0.00029 0.00449 0.00010 0.00457 -1.35899 D33 0.37557 0.00009 0.00112 0.00054 0.00166 0.37723 D34 1.95117 0.00028 0.00257 -0.00037 0.00221 1.95338 D35 -1.70912 -0.00035 0.00542 0.00034 0.00574 -1.70338 D36 0.03002 0.00004 0.00205 0.00079 0.00283 0.03285 D37 -2.69243 -0.00008 -0.00221 -0.00079 -0.00299 -2.69542 D38 -1.67654 0.00004 -0.00102 -0.00083 -0.00184 -1.67838 D39 -2.13754 0.00006 -0.00183 -0.00079 -0.00262 -2.14016 D40 1.45455 -0.00015 -0.00308 -0.00065 -0.00374 1.45081 D41 2.47044 -0.00004 -0.00189 -0.00069 -0.00258 2.46786 D42 2.00944 -0.00002 -0.00270 -0.00065 -0.00337 2.00607 D43 -3.11210 -0.00001 0.00157 0.00035 0.00192 -3.11018 D44 -2.09621 0.00010 0.00276 0.00030 0.00307 -2.09313 D45 -2.55721 0.00012 0.00195 0.00035 0.00229 -2.55492 D46 2.71542 -0.00002 0.00198 0.00057 0.00255 2.71798 D47 -2.55187 0.00009 0.00317 0.00052 0.00371 -2.54816 D48 -3.01288 0.00011 0.00236 0.00057 0.00292 -3.00995 D49 -2.42448 0.00000 0.00016 0.00062 0.00078 -2.42370 D50 2.42586 -0.00003 -0.00240 -0.00058 -0.00298 2.42288 D51 -3.12709 -0.00003 -0.00416 -0.00108 -0.00525 -3.13234 D52 3.12344 0.00003 0.00355 0.00144 0.00500 3.12844 D53 1.69059 0.00000 0.00099 0.00024 0.00124 1.69183 D54 2.42082 0.00000 -0.00077 -0.00026 -0.00103 2.41980 D55 -1.71743 0.00002 0.00400 0.00180 0.00580 -1.71163 D56 3.13291 -0.00002 0.00143 0.00059 0.00204 3.13495 D57 -2.42004 -0.00002 -0.00033 0.00010 -0.00023 -2.42027 D58 2.68797 0.00011 0.00376 0.00115 0.00491 2.69287 D59 1.67463 0.00002 0.00165 0.00127 0.00291 1.67754 D60 2.17210 -0.00001 -0.00513 -0.00114 -0.00627 2.16583 D61 3.08108 0.00004 0.00483 0.00164 0.00646 3.08754 D62 2.06774 -0.00005 0.00272 0.00176 0.00447 2.07221 D63 2.56521 -0.00007 -0.00407 -0.00066 -0.00471 2.56050 D64 -2.74716 0.00009 0.00484 0.00154 0.00638 -2.74078 D65 2.52268 0.00000 0.00273 0.00166 0.00439 2.52707 D66 3.02015 -0.00003 -0.00406 -0.00075 -0.00479 3.01536 D67 0.94269 -0.00018 0.00272 0.00150 0.00422 0.94690 D68 -0.93872 0.00015 -0.00364 -0.00169 -0.00533 -0.94405 D69 -2.55671 0.00012 0.00127 0.00059 0.00185 -2.55485 D70 -3.01233 0.00010 0.00156 0.00088 0.00243 -3.00991 D71 -2.14122 0.00008 -0.00159 -0.00021 -0.00181 -2.14303 D72 2.00090 0.00004 -0.00133 0.00007 -0.00127 1.99964 D73 -3.11341 -0.00001 0.00163 0.00063 0.00225 -3.11115 D74 2.71415 -0.00003 0.00192 0.00092 0.00283 2.71698 D75 -2.69792 -0.00004 -0.00124 -0.00017 -0.00141 -2.69933 D76 1.44421 -0.00009 -0.00097 0.00011 -0.00087 1.44334 D77 -2.09699 0.00011 0.00292 0.00046 0.00338 -2.09361 D78 -2.55262 0.00009 0.00321 0.00075 0.00395 -2.54867 D79 -1.68151 0.00008 0.00005 -0.00034 -0.00028 -1.68179 D80 2.46062 0.00003 0.00032 -0.00006 0.00026 2.46088 D81 2.00548 0.00014 0.00237 -0.00011 0.00227 2.00775 D82 -2.00709 -0.00010 -0.00192 0.00026 -0.00166 -2.00875 D83 0.36988 0.00012 0.00258 0.00094 0.00351 0.37338 D84 0.02460 0.00006 0.00334 0.00123 0.00456 0.02916 D85 1.19440 -0.00012 0.00058 0.00108 0.00165 1.19605 D86 -1.64126 0.00016 0.00188 0.00112 0.00300 -1.63826 D87 2.30516 0.00029 -0.00031 -0.00098 -0.00127 2.30389 D88 1.95989 0.00022 0.00046 -0.00069 -0.00022 1.95967 D89 3.12969 0.00004 -0.00230 -0.00084 -0.00313 3.12656 D90 0.29402 0.00033 -0.00100 -0.00080 -0.00178 0.29225 D91 -1.35812 -0.00031 0.00234 -0.00009 0.00223 -1.35589 D92 -1.70340 -0.00037 0.00311 0.00020 0.00328 -1.70012 D93 -0.53360 -0.00055 0.00035 0.00005 0.00037 -0.53323 D94 2.91392 -0.00026 0.00165 0.00009 0.00172 2.91564 D95 -0.40655 -0.00007 0.00524 0.00149 0.00672 -0.39983 D96 0.26347 -0.00004 -0.00009 0.00010 0.00001 0.26347 D97 -2.31969 -0.00014 0.00438 0.00251 0.00688 -2.31282 D98 1.31928 0.00014 0.00215 0.00115 0.00330 1.32258 D99 -0.06577 0.00003 0.00556 0.00165 0.00722 -0.05854 D100 0.60425 0.00006 0.00023 0.00027 0.00051 0.60476 D101 -1.97890 -0.00004 0.00470 0.00267 0.00738 -1.97153 D102 1.66007 0.00024 0.00247 0.00132 0.00381 1.66387 D103 -1.21669 0.00024 0.00539 0.00064 0.00603 -1.21066 D104 -0.54667 0.00027 0.00006 -0.00075 -0.00068 -0.54736 D105 -3.12983 0.00017 0.00453 0.00166 0.00619 -3.12365 D106 0.50914 0.00045 0.00230 0.00030 0.00262 0.51176 D107 1.61904 -0.00005 0.00400 0.00057 0.00457 1.62361 D108 2.28906 -0.00002 -0.00133 -0.00082 -0.00215 2.28691 D109 -0.29410 -0.00012 0.00314 0.00159 0.00472 -0.28938 D110 -2.93831 0.00016 0.00091 0.00023 0.00115 -2.93716 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.013262 0.001800 NO RMS Displacement 0.002309 0.001200 NO Predicted change in Energy=-5.845563D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468599 -0.773063 2.246166 2 6 0 -1.457153 -0.192250 1.455865 3 1 0 -0.733283 -1.526031 2.984629 4 1 0 0.433035 -0.212076 2.474049 5 6 0 -1.161856 0.760511 0.477892 6 1 0 -2.422478 -0.696861 1.397394 7 1 0 -1.962050 1.179619 -0.127709 8 1 0 -0.309992 1.419894 0.616990 9 6 0 -0.150460 -0.489781 -1.016446 10 6 0 0.837564 -1.091363 -0.232888 11 1 0 0.127136 0.261495 -1.752222 12 1 0 -1.049578 -1.047842 -1.261327 13 6 0 0.536599 -2.045739 0.735807 14 1 0 1.811456 -0.603149 -0.180186 15 1 0 1.331673 -2.479494 1.337679 16 1 0 -0.332879 -2.683710 0.607053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392536 0.000000 3 H 1.087358 2.154084 0.000000 4 H 1.086085 2.147068 1.829608 0.000000 5 C 2.441157 1.396921 3.419895 2.733907 0.000000 6 H 2.131634 1.090827 2.461750 3.090008 2.135085 7 H 3.417403 2.155146 4.303145 3.800314 1.087527 8 H 2.736499 2.149115 3.803073 2.581489 1.086188 9 C 3.290303 2.812169 4.173979 3.549808 2.195267 10 C 2.820121 2.987644 3.606787 2.874768 2.816438 11 H 4.172806 3.606616 5.135497 4.263708 2.623723 12 H 3.565886 2.877723 4.284489 4.104836 2.511499 13 C 2.216147 2.815840 2.634368 2.528740 3.290336 14 H 3.333872 3.678221 4.164548 3.016280 3.336648 15 H 2.641634 3.608739 2.808127 2.690738 4.177864 16 H 2.521048 2.862141 2.674587 3.190811 3.544933 6 7 8 9 10 6 H 0.000000 7 H 2.461526 0.000000 8 H 3.090676 1.828005 0.000000 9 C 3.321381 2.618895 2.518019 0.000000 10 C 3.666241 3.606419 2.888873 1.397159 0.000000 11 H 4.164020 2.801195 2.673225 1.087585 2.154833 12 H 3.012779 2.660691 3.188225 1.086192 2.149625 13 C 3.318630 4.170353 3.569516 2.442017 1.392761 14 H 4.519263 4.173771 3.037884 2.135719 1.090686 15 H 4.156319 5.136641 4.291816 3.420172 2.153539 16 H 2.989755 4.256688 4.103680 2.735389 2.147326 11 12 13 14 15 11 H 0.000000 12 H 1.827566 0.000000 13 C 3.417788 2.738668 0.000000 14 H 2.460861 3.090652 2.131987 0.000000 15 H 4.302489 3.804578 1.087444 2.460645 0.000000 16 H 3.801582 2.584679 1.086084 3.089766 1.829276 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.077868 1.219888 0.260099 2 6 0 1.462624 0.003366 -0.297750 3 1 0 1.385673 2.154015 -0.203592 4 1 0 0.891275 1.284004 1.328112 5 6 0 1.070866 -1.221231 0.248395 6 1 0 1.821821 0.007785 -1.327731 7 1 0 1.381620 -2.149069 -0.226225 8 1 0 0.902826 -1.297442 1.318796 9 6 0 -1.067792 -1.222482 -0.246920 10 6 0 -1.465552 0.002165 0.295374 11 1 0 -1.382882 -2.149954 0.225684 12 1 0 -0.892292 -1.299997 -1.316033 13 6 0 -1.076755 1.219491 -0.258464 14 1 0 -1.841039 0.006376 1.319379 15 1 0 -1.392998 2.152458 0.202077 16 1 0 -0.881558 1.284644 -1.324874 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4779434 3.5992645 2.2827904 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5020588965 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.553940071 A.U. after 9 cycles Convg = 0.3692D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002232845 -0.002917016 -0.003487449 2 6 0.000136083 0.000170473 0.000094163 3 1 0.000040265 -0.000069205 -0.000077516 4 1 0.000033153 0.000046858 0.000198730 5 6 0.003546973 -0.004274491 -0.005122108 6 1 -0.000006615 0.000143533 0.000110348 7 1 0.000097327 0.000006322 -0.000043027 8 1 0.000002492 0.000227119 0.000145455 9 6 -0.003469385 0.004115255 0.005053722 10 6 -0.000230222 -0.000228425 -0.000126642 11 1 -0.000135306 0.000074393 0.000090853 12 1 0.000063880 -0.000228477 -0.000213765 13 6 -0.002228151 0.002845947 0.003122670 14 1 -0.000083080 0.000137656 0.000103625 15 1 -0.000127071 0.000186707 0.000252139 16 1 0.000126811 -0.000236650 -0.000101199 ------------------------------------------------------------------- Cartesian Forces: Max 0.005122108 RMS 0.001830242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001559281 RMS 0.000267457 Search for a local minimum. Step number 13 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 9 10 11 12 13 DE= -1.49D-05 DEPred=-5.85D-06 R= 2.55D+00 SS= 1.41D+00 RLast= 5.37D-02 DXNew= 2.4000D+00 1.6117D-01 Trust test= 2.55D+00 RLast= 5.37D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00285 0.00895 0.01354 0.01850 0.02394 Eigenvalues --- 0.02587 0.02883 0.03542 0.03915 0.03998 Eigenvalues --- 0.04255 0.04302 0.04690 0.05086 0.05298 Eigenvalues --- 0.05729 0.05881 0.06031 0.06333 0.06654 Eigenvalues --- 0.07291 0.07717 0.09241 0.09491 0.09941 Eigenvalues --- 0.10407 0.24112 0.25606 0.26102 0.26388 Eigenvalues --- 0.26722 0.27602 0.28239 0.28881 0.30094 Eigenvalues --- 0.30955 0.32084 0.32262 0.33943 0.36685 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.83296284D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.77916 -4.91416 2.97801 -1.01698 0.17398 Iteration 1 RMS(Cart)= 0.00254860 RMS(Int)= 0.00001403 Iteration 2 RMS(Cart)= 0.00000543 RMS(Int)= 0.00001153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001153 Iteration 1 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000663 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000715 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000820 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000929 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63151 0.00027 -0.00019 0.00008 -0.00013 2.63138 R2 2.05481 0.00023 0.00003 -0.00004 -0.00001 2.05480 R3 2.05240 0.00022 0.00037 -0.00025 0.00015 2.05255 R4 5.32926 -0.00060 0.00077 0.00020 0.00097 5.33023 R5 4.18791 -0.00098 -0.00006 0.00000 -0.00004 4.18787 R6 4.99197 -0.00067 -0.00874 -0.00029 -0.00902 4.98294 R7 4.76409 -0.00044 0.00233 0.00091 0.00326 4.76735 R8 2.63980 0.00043 -0.00012 0.00015 -0.00001 2.63979 R9 2.06136 0.00004 -0.00020 0.00018 -0.00004 2.06132 R10 5.31423 -0.00074 -0.00023 0.00041 0.00021 5.31444 R11 5.64583 -0.00035 -0.00216 0.00118 -0.00099 5.64484 R12 5.43811 -0.00018 0.00594 0.00119 0.00714 5.44525 R13 5.32117 -0.00048 0.00253 0.00128 0.00382 5.32498 R14 5.40866 -0.00011 0.01162 0.00308 0.01471 5.42338 R15 4.97823 -0.00058 -0.00155 0.00042 -0.00112 4.97711 R16 5.43253 -0.00025 0.00544 0.00111 0.00658 5.43910 R17 4.77863 -0.00046 -0.00134 -0.00024 -0.00157 4.77706 R18 2.05513 0.00038 -0.00011 0.00001 -0.00011 2.05502 R19 2.05260 0.00029 0.00055 -0.00023 0.00035 2.05295 R20 4.14845 -0.00156 -0.00015 0.00000 -0.00009 4.14837 R21 5.32230 -0.00080 -0.00377 0.00002 -0.00372 5.31857 R22 4.95812 -0.00099 -0.00705 -0.00021 -0.00722 4.95090 R23 4.74605 -0.00068 0.00720 0.00123 0.00847 4.75451 R24 6.27130 -0.00024 0.00958 0.00214 0.01174 6.28304 R25 4.94899 -0.00095 -0.00398 0.00067 -0.00327 4.94572 R26 4.75837 -0.00072 0.00204 0.00039 0.00246 4.76083 R27 5.45918 -0.00027 -0.00266 -0.00011 -0.00275 5.45643 R28 2.64025 0.00044 -0.00026 0.00010 -0.00020 2.64005 R29 2.05524 0.00041 -0.00010 -0.00003 -0.00015 2.05509 R30 2.05261 0.00025 0.00044 -0.00014 0.00031 2.05292 R31 2.63194 0.00027 -0.00009 -0.00021 -0.00031 2.63162 R32 2.06110 0.00000 0.00061 -0.00051 0.00010 2.06119 R33 2.05497 0.00026 -0.00012 -0.00002 -0.00014 2.05483 R34 2.05240 0.00019 0.00015 -0.00007 0.00008 2.05248 A1 2.09607 -0.00010 -0.00102 -0.00031 -0.00133 2.09474 A2 2.08630 -0.00001 0.00055 0.00051 0.00104 2.08734 A3 2.16282 0.00022 0.00235 0.00063 0.00299 2.16581 A4 2.00123 -0.00007 0.00069 -0.00059 0.00010 2.00132 A5 2.25439 0.00023 -0.00120 0.00017 -0.00104 2.25336 A6 1.52291 0.00005 0.00165 0.00040 0.00204 1.52495 A7 1.50059 0.00004 -0.00366 -0.00003 -0.00371 1.49688 A8 1.41017 0.00009 -0.00440 -0.00045 -0.00485 1.40532 A9 2.07509 0.00026 -0.00151 -0.00027 -0.00182 2.07327 A10 0.80811 0.00019 0.00039 -0.00003 0.00036 0.80847 A11 0.82029 0.00018 -0.00002 -0.00007 -0.00009 0.82019 A12 0.72295 0.00016 0.00093 -0.00018 0.00075 0.72369 A13 2.13144 -0.00012 0.00247 -0.00039 0.00210 2.13354 A14 2.05522 0.00002 -0.00060 0.00000 -0.00057 2.05464 A15 1.69608 0.00000 0.00116 -0.00039 0.00077 1.69684 A16 1.88737 -0.00002 -0.00070 -0.00064 -0.00135 1.88603 A17 2.05449 0.00004 -0.00142 0.00027 -0.00114 2.05335 A18 1.69133 -0.00012 -0.00062 -0.00054 -0.00116 1.69017 A19 1.87869 -0.00012 -0.00029 -0.00046 -0.00075 1.87794 A20 1.89139 0.00011 0.00101 0.00013 0.00114 1.89253 A21 2.10620 0.00017 0.00319 0.00030 0.00350 2.10969 A22 1.50794 0.00004 0.00123 0.00022 0.00145 1.50939 A23 1.49977 0.00006 0.00495 0.00067 0.00563 1.50540 A24 0.89764 0.00021 0.00009 -0.00022 -0.00014 0.89750 A25 1.00588 0.00020 -0.00016 -0.00029 -0.00047 1.00541 A26 0.74958 0.00014 -0.00011 -0.00015 -0.00027 0.74931 A27 0.75056 0.00011 -0.00035 -0.00028 -0.00064 0.74993 A28 1.00340 0.00018 -0.00015 -0.00025 -0.00042 1.00298 A29 0.93420 0.00014 -0.00008 -0.00023 -0.00031 0.93388 A30 2.09112 -0.00015 -0.00082 -0.00001 -0.00082 2.09029 A31 2.08309 -0.00008 0.00096 0.00008 0.00100 2.08408 A32 2.17633 0.00034 0.00094 0.00020 0.00112 2.17745 A33 1.99811 -0.00008 0.00056 -0.00049 0.00006 1.99816 A34 2.25907 0.00032 -0.00168 0.00045 -0.00127 2.25781 A35 1.53225 0.00007 -0.00189 -0.00002 -0.00193 1.53031 A36 1.49547 0.00007 -0.00186 0.00072 -0.00113 1.49434 A37 1.40910 0.00019 -0.00008 0.00051 0.00044 1.40954 A38 2.08372 0.00042 0.00029 0.00013 0.00042 2.08413 A39 0.81161 0.00027 0.00069 0.00006 0.00074 0.81235 A40 0.82312 0.00024 0.00009 -0.00006 0.00001 0.82313 A41 0.72647 0.00024 0.00050 -0.00023 0.00025 0.72673 A42 0.81316 0.00025 0.00004 -0.00006 -0.00002 0.81314 A43 0.82306 0.00025 0.00022 -0.00006 0.00014 0.82320 A44 2.26566 0.00027 -0.00406 -0.00011 -0.00419 2.26147 A45 0.72665 0.00024 0.00045 -0.00025 0.00018 0.72683 A46 2.18135 0.00029 -0.00118 -0.00008 -0.00128 2.18007 A47 1.53660 0.00005 -0.00337 -0.00044 -0.00382 1.53278 A48 1.40140 0.00023 0.00325 0.00097 0.00423 1.40563 A49 1.50189 0.00003 -0.00429 0.00021 -0.00406 1.49782 A50 2.07539 0.00046 0.00385 0.00065 0.00449 2.07988 A51 2.09018 -0.00014 -0.00035 0.00014 -0.00021 2.08996 A52 2.08356 -0.00009 0.00027 0.00011 0.00036 2.08392 A53 1.99727 -0.00006 0.00113 -0.00055 0.00058 1.99785 A54 0.89584 0.00022 0.00087 -0.00008 0.00078 0.89662 A55 0.99952 0.00021 0.00179 -0.00006 0.00173 1.00125 A56 1.68793 -0.00009 0.00077 -0.00031 0.00047 1.68840 A57 1.89712 0.00001 -0.00021 -0.00033 -0.00054 1.89658 A58 0.74899 0.00012 -0.00001 -0.00007 -0.00010 0.74890 A59 0.74808 0.00015 0.00063 -0.00008 0.00053 0.74861 A60 2.12210 0.00003 -0.00264 -0.00069 -0.00334 2.11876 A61 1.00197 0.00023 0.00139 0.00002 0.00141 1.00338 A62 0.92880 0.00017 0.00248 0.00012 0.00260 0.93140 A63 1.87221 -0.00008 0.00238 -0.00002 0.00236 1.87458 A64 1.51401 -0.00006 -0.00010 -0.00024 -0.00032 1.51369 A65 1.69273 0.00005 0.00192 0.00005 0.00197 1.69469 A66 1.90432 -0.00001 -0.00340 -0.00078 -0.00418 1.90014 A67 1.88096 0.00005 0.00174 -0.00011 0.00162 1.88258 A68 1.52215 -0.00010 -0.00373 -0.00074 -0.00447 1.51768 A69 2.13211 -0.00011 0.00134 -0.00017 0.00119 2.13330 A70 2.05534 0.00002 -0.00108 0.00003 -0.00104 2.05430 A71 2.05564 0.00002 -0.00041 -0.00009 -0.00048 2.05516 A72 0.68610 0.00008 -0.00201 -0.00034 -0.00234 0.68376 A73 0.81005 0.00016 -0.00043 -0.00022 -0.00065 0.80940 A74 0.82019 0.00017 -0.00003 -0.00003 -0.00006 0.82013 A75 2.26361 0.00015 -0.00571 -0.00035 -0.00605 2.25756 A76 0.72336 0.00015 0.00048 -0.00022 0.00025 0.72361 A77 0.82278 0.00011 -0.00207 -0.00036 -0.00243 0.82035 A78 2.16846 0.00013 0.00051 0.00009 0.00060 2.16906 A79 1.52945 0.00000 -0.00177 0.00006 -0.00172 1.52773 A80 1.40116 0.00012 -0.00179 0.00019 -0.00160 1.39956 A81 1.08345 0.00016 -0.00153 -0.00024 -0.00178 1.08167 A82 1.50948 -0.00002 -0.00798 -0.00052 -0.00850 1.50099 A83 2.06536 0.00028 0.00109 0.00040 0.00145 2.06681 A84 1.62364 0.00001 -0.00273 -0.00008 -0.00280 1.62084 A85 2.35141 0.00011 -0.00348 -0.00027 -0.00374 2.34766 A86 1.10242 0.00014 0.00563 0.00109 0.00672 1.10914 A87 2.09472 -0.00004 -0.00034 0.00006 -0.00030 2.09442 A88 2.08639 -0.00002 0.00080 0.00024 0.00103 2.08743 A89 2.00054 -0.00007 0.00118 -0.00055 0.00065 2.00118 D1 -3.12059 0.00009 0.00515 0.00024 0.00538 -3.11521 D2 -0.29365 -0.00012 0.00673 -0.00015 0.00658 -0.28707 D3 -2.30361 -0.00026 0.00499 -0.00004 0.00495 -2.29867 D4 -1.96230 -0.00017 0.00588 -0.00005 0.00582 -1.95649 D5 0.51019 0.00052 0.00454 0.00129 0.00581 0.51600 D6 -2.94605 0.00031 0.00611 0.00090 0.00700 -2.93905 D7 1.32717 0.00017 0.00437 0.00100 0.00537 1.33254 D8 1.66848 0.00027 0.00526 0.00100 0.00624 1.67472 D9 -1.22080 0.00025 0.00861 0.00109 0.00968 -1.21112 D10 1.60614 0.00004 0.01018 0.00070 0.01088 1.61702 D11 -0.40382 -0.00010 0.00845 0.00080 0.00925 -0.39457 D12 -0.06251 0.00000 0.00933 0.00079 0.01012 -0.05239 D13 2.55995 -0.00006 -0.00457 -0.00008 -0.00465 2.55529 D14 3.01492 -0.00002 -0.00488 -0.00012 -0.00502 3.00990 D15 2.16815 -0.00001 -0.00775 -0.00063 -0.00838 2.15977 D16 -1.97976 -0.00004 -0.00864 -0.00086 -0.00950 -1.98927 D17 3.08789 0.00001 0.00633 0.00068 0.00701 3.09490 D18 -2.74033 0.00005 0.00602 0.00065 0.00664 -2.73369 D19 2.69609 0.00006 0.00315 0.00013 0.00328 2.69937 D20 -1.45182 0.00003 0.00226 -0.00010 0.00216 -1.44967 D21 2.07223 -0.00003 0.00514 0.00090 0.00604 2.07827 D22 2.52720 0.00002 0.00482 0.00086 0.00567 2.53287 D23 1.68043 0.00002 0.00196 0.00035 0.00231 1.68274 D24 -2.46749 0.00000 0.00107 0.00012 0.00119 -2.46630 D25 3.12662 0.00007 -0.00391 0.00026 -0.00366 3.12296 D26 -0.53013 -0.00061 -0.00239 -0.00078 -0.00315 -0.53328 D27 1.20610 -0.00018 -0.00111 0.00013 -0.00097 1.20513 D28 0.29955 0.00028 -0.00563 0.00069 -0.00495 0.29461 D29 2.92598 -0.00040 -0.00412 -0.00034 -0.00443 2.92155 D30 -1.62098 0.00003 -0.00283 0.00057 -0.00225 -1.62323 D31 2.29776 0.00036 -0.00130 0.00103 -0.00028 2.29748 D32 -1.35899 -0.00032 0.00022 -0.00001 0.00023 -1.35876 D33 0.37723 0.00011 0.00151 0.00090 0.00241 0.37965 D34 1.95338 0.00030 -0.00043 0.00134 0.00090 1.95428 D35 -1.70338 -0.00038 0.00108 0.00030 0.00142 -1.70196 D36 0.03285 0.00005 0.00237 0.00121 0.00360 0.03645 D37 -2.69542 -0.00006 -0.00350 0.00025 -0.00325 -2.69867 D38 -1.67838 0.00004 -0.00299 -0.00005 -0.00305 -1.68143 D39 -2.14016 0.00003 -0.00209 -0.00108 -0.00316 -2.14333 D40 1.45081 -0.00012 -0.00379 0.00039 -0.00339 1.44742 D41 2.46786 -0.00003 -0.00327 0.00009 -0.00319 2.46467 D42 2.00607 -0.00004 -0.00238 -0.00094 -0.00330 2.00277 D43 -3.11018 -0.00001 0.00119 0.00089 0.00207 -3.10811 D44 -2.09313 0.00008 0.00171 0.00059 0.00228 -2.09086 D45 -2.55492 0.00008 0.00260 -0.00045 0.00216 -2.55276 D46 2.71798 -0.00001 0.00180 0.00102 0.00282 2.72080 D47 -2.54816 0.00008 0.00232 0.00072 0.00302 -2.54514 D48 -3.00995 0.00007 0.00322 -0.00031 0.00291 -3.00704 D49 -2.42370 0.00003 0.00104 0.00041 0.00145 -2.42225 D50 2.42288 -0.00001 -0.00272 0.00006 -0.00267 2.42021 D51 -3.13234 -0.00001 -0.00497 -0.00042 -0.00538 -3.13772 D52 3.12844 0.00003 0.00544 0.00085 0.00628 3.13472 D53 1.69183 -0.00001 0.00168 0.00050 0.00216 1.69399 D54 2.41980 -0.00001 -0.00056 0.00001 -0.00056 2.41924 D55 -1.71163 0.00004 0.00573 0.00086 0.00659 -1.70504 D56 3.13495 0.00000 0.00198 0.00051 0.00247 3.13742 D57 -2.42027 0.00000 -0.00027 0.00002 -0.00024 -2.42051 D58 2.69287 0.00008 0.00519 0.00021 0.00540 2.69827 D59 1.67754 0.00003 0.00425 0.00040 0.00466 1.68220 D60 2.16583 0.00004 -0.00584 -0.00042 -0.00625 2.15958 D61 3.08754 0.00001 0.00688 0.00068 0.00755 3.09510 D62 2.07221 -0.00003 0.00594 0.00087 0.00682 2.07903 D63 2.56050 -0.00003 -0.00415 0.00005 -0.00410 2.55640 D64 -2.74078 0.00005 0.00674 0.00065 0.00737 -2.73340 D65 2.52707 0.00001 0.00580 0.00084 0.00664 2.53371 D66 3.01536 0.00001 -0.00428 0.00002 -0.00428 3.01109 D67 0.94690 -0.00016 0.00471 0.00035 0.00507 0.95197 D68 -0.94405 0.00013 -0.00517 -0.00086 -0.00603 -0.95008 D69 -2.55485 0.00008 0.00313 -0.00047 0.00267 -2.55218 D70 -3.00991 0.00007 0.00393 -0.00031 0.00364 -3.00627 D71 -2.14303 0.00005 -0.00011 -0.00097 -0.00107 -2.14410 D72 1.99964 0.00001 0.00064 -0.00061 0.00004 1.99968 D73 -3.11115 0.00000 0.00213 0.00082 0.00295 -3.10820 D74 2.71698 -0.00002 0.00292 0.00099 0.00392 2.72090 D75 -2.69933 -0.00003 -0.00111 0.00032 -0.00079 -2.70012 D76 1.44334 -0.00007 -0.00036 0.00069 0.00033 1.44367 D77 -2.09361 0.00009 0.00248 0.00049 0.00295 -2.09067 D78 -2.54867 0.00007 0.00327 0.00065 0.00391 -2.54475 D79 -1.68179 0.00006 -0.00077 -0.00001 -0.00079 -1.68258 D80 2.46088 0.00002 -0.00002 0.00035 0.00032 2.46120 D81 2.00775 0.00011 0.00100 0.00053 0.00152 2.00927 D82 -2.00875 -0.00008 -0.00010 -0.00055 -0.00065 -2.00940 D83 0.37338 0.00012 0.00332 0.00104 0.00436 0.37774 D84 0.02916 0.00006 0.00430 0.00133 0.00566 0.03482 D85 1.19605 -0.00010 0.00297 0.00077 0.00375 1.19980 D86 -1.63826 0.00017 0.00346 0.00162 0.00509 -1.63317 D87 2.30389 0.00031 -0.00311 0.00045 -0.00269 2.30121 D88 1.95967 0.00025 -0.00213 0.00074 -0.00139 1.95829 D89 3.12656 0.00009 -0.00346 0.00018 -0.00330 3.12327 D90 0.29225 0.00036 -0.00297 0.00103 -0.00195 0.29029 D91 -1.35589 -0.00033 -0.00063 -0.00035 -0.00096 -1.35686 D92 -1.70012 -0.00039 0.00035 -0.00005 0.00034 -1.69978 D93 -0.53323 -0.00055 -0.00098 -0.00061 -0.00157 -0.53480 D94 2.91564 -0.00028 -0.00049 0.00024 -0.00023 2.91541 D95 -0.39983 -0.00009 0.00639 0.00079 0.00718 -0.39265 D96 0.26347 -0.00003 0.00013 0.00012 0.00026 0.26373 D97 -2.31282 -0.00018 0.00890 0.00057 0.00949 -2.30333 D98 1.32258 0.00014 0.00487 0.00130 0.00617 1.32876 D99 -0.05854 0.00001 0.00703 0.00083 0.00785 -0.05069 D100 0.60476 0.00007 0.00078 0.00016 0.00093 0.60569 D101 -1.97153 -0.00007 0.00955 0.00061 0.01016 -1.96137 D102 1.66387 0.00025 0.00552 0.00134 0.00685 1.67072 D103 -1.21066 0.00020 0.00403 0.00068 0.00470 -1.20596 D104 -0.54736 0.00026 -0.00223 0.00001 -0.00223 -0.54958 D105 -3.12365 0.00012 0.00654 0.00046 0.00701 -3.11664 D106 0.51176 0.00044 0.00251 0.00119 0.00369 0.51545 D107 1.62361 -0.00007 0.00342 -0.00015 0.00326 1.62687 D108 2.28691 0.00000 -0.00284 -0.00082 -0.00366 2.28325 D109 -0.28938 -0.00015 0.00593 -0.00037 0.00557 -0.28381 D110 -2.93716 0.00017 0.00190 0.00036 0.00225 -2.93491 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.014044 0.001800 NO RMS Displacement 0.002548 0.001200 NO Predicted change in Energy=-1.661537D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.469802 -0.775483 2.246122 2 6 0 -1.455848 -0.189863 1.456355 3 1 0 -0.738559 -1.530658 2.980843 4 1 0 0.432730 -0.217717 2.478679 5 6 0 -1.159229 0.761653 0.477574 6 1 0 -2.423795 -0.689582 1.399648 7 1 0 -1.959312 1.180353 -0.128349 8 1 0 -0.306617 1.420670 0.615265 9 6 0 -0.152933 -0.491729 -1.017551 10 6 0 0.836114 -1.091333 -0.233958 11 1 0 0.123207 0.261652 -1.751607 12 1 0 -1.050911 -1.051562 -1.263308 13 6 0 0.538468 -2.045567 0.735663 14 1 0 1.808573 -0.600132 -0.181487 15 1 0 1.334577 -2.472062 1.341211 16 1 0 -0.327528 -2.688477 0.607646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392468 0.000000 3 H 1.087352 2.153207 0.000000 4 H 1.086164 2.147708 1.829728 0.000000 5 C 2.442511 1.396917 3.420235 2.738233 0.000000 6 H 2.131194 1.090806 2.459189 3.089774 2.134346 7 H 3.417901 2.154589 4.301964 3.804347 1.087467 8 H 2.740330 2.149879 3.806950 2.589064 1.086374 9 C 3.291274 2.812280 4.172468 3.555518 2.195222 10 C 2.820634 2.987121 3.606598 2.878250 2.814468 11 H 4.172427 3.603928 5.133332 4.268596 2.619903 12 H 3.567913 2.881504 4.282513 4.110834 2.515979 13 C 2.216125 2.817859 2.633774 2.527909 3.290786 14 H 3.333921 3.675226 4.165824 3.019216 3.331166 15 H 2.636859 3.606682 2.805802 2.681275 4.173949 16 H 2.522775 2.869928 2.672369 3.191146 3.551344 6 7 8 9 10 6 H 0.000000 7 H 2.459100 0.000000 8 H 3.090447 1.828146 0.000000 9 C 3.322471 2.617164 2.519321 0.000000 10 C 3.668390 3.603626 2.887416 1.397053 0.000000 11 H 4.162027 2.795686 2.670234 1.087508 2.154545 12 H 3.017810 2.663601 3.192951 1.086357 2.149885 13 C 3.324843 4.170370 3.569799 2.442582 1.392595 14 H 4.518952 4.167722 3.031911 2.135008 1.090737 15 H 4.160050 5.133171 4.286476 3.420258 2.153146 16 H 3.002863 4.262893 4.109207 2.738148 2.147843 11 12 13 14 15 11 H 0.000000 12 H 1.827982 0.000000 13 C 3.417925 2.740448 0.000000 14 H 2.459351 3.090433 2.131575 0.000000 15 H 4.301876 3.806822 1.087371 2.459147 0.000000 16 H 3.804274 2.589063 1.086127 3.089797 1.829630 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.079713 1.219630 0.256865 2 6 0 1.463134 0.000618 -0.296278 3 1 0 1.387721 2.150870 -0.212450 4 1 0 0.895062 1.289667 1.324924 5 6 0 1.068190 -1.222844 0.250107 6 1 0 1.826430 0.001962 -1.324807 7 1 0 1.376794 -2.151061 -0.225037 8 1 0 0.899379 -1.299390 1.320552 9 6 0 -1.069464 -1.221128 -0.249324 10 6 0 -1.464821 0.003142 0.295300 11 1 0 -1.382542 -2.148661 0.224319 12 1 0 -0.896996 -1.298075 -1.319140 13 6 0 -1.076221 1.221436 -0.256124 14 1 0 -1.837400 0.005418 1.320428 15 1 0 -1.385929 2.153193 0.211086 16 1 0 -0.885704 1.290960 -1.323148 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4755414 3.5999848 2.2820432 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4862352569 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.553953065 A.U. after 8 cycles Convg = 0.8637D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002265574 -0.002780249 -0.003461179 2 6 -0.000103313 0.000100419 0.000082071 3 1 0.000071052 0.000009037 0.000034556 4 1 0.000029658 -0.000005446 0.000088483 5 6 0.003552796 -0.004318791 -0.005144807 6 1 0.000042354 -0.000012005 -0.000011636 7 1 0.000048539 0.000142266 0.000032935 8 1 -0.000006331 0.000063745 0.000068750 9 6 -0.003456951 0.004207550 0.005147210 10 6 0.000007871 -0.000161821 -0.000144554 11 1 -0.000102081 -0.000039769 -0.000068832 12 1 0.000033471 -0.000076514 -0.000076096 13 6 -0.002290496 0.002896992 0.003265442 14 1 -0.000105158 0.000151038 0.000162743 15 1 -0.000071046 -0.000024590 0.000081693 16 1 0.000084059 -0.000151862 -0.000056779 ------------------------------------------------------------------- Cartesian Forces: Max 0.005147210 RMS 0.001844447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001572675 RMS 0.000267746 Search for a local minimum. Step number 14 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 9 10 11 12 13 14 DE= -1.30D-05 DEPred=-1.66D-07 R= 7.82D+01 SS= 1.41D+00 RLast= 6.12D-02 DXNew= 2.4000D+00 1.8353D-01 Trust test= 7.82D+01 RLast= 6.12D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00252 0.00704 0.01332 0.01811 0.02075 Eigenvalues --- 0.02620 0.02779 0.03543 0.03826 0.03968 Eigenvalues --- 0.04122 0.04301 0.04694 0.04995 0.05291 Eigenvalues --- 0.05733 0.05877 0.05945 0.06191 0.06646 Eigenvalues --- 0.07161 0.07433 0.09216 0.09391 0.09953 Eigenvalues --- 0.10225 0.24089 0.25562 0.26113 0.26367 Eigenvalues --- 0.26685 0.27603 0.28244 0.28898 0.30092 Eigenvalues --- 0.30992 0.32088 0.32270 0.33913 0.36665 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-9.29148683D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.77595 -1.77790 1.49483 -0.60579 0.11290 Iteration 1 RMS(Cart)= 0.00107125 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000230 Iteration 1 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000454 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000490 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63138 0.00030 0.00001 0.00003 0.00003 2.63142 R2 2.05480 0.00025 0.00002 0.00003 0.00004 2.05484 R3 2.05255 0.00019 0.00002 0.00003 0.00004 2.05260 R4 5.33023 -0.00059 -0.00002 -0.00012 -0.00013 5.33009 R5 4.18787 -0.00098 -0.00002 0.00000 -0.00001 4.18786 R6 4.98294 -0.00060 -0.00342 0.00002 -0.00339 4.97955 R7 4.76735 -0.00046 0.00170 0.00087 0.00258 4.76993 R8 2.63979 0.00045 -0.00003 0.00010 0.00007 2.63986 R9 2.06132 0.00006 -0.00007 0.00001 -0.00006 2.06126 R10 5.31444 -0.00074 -0.00030 0.00006 -0.00022 5.31422 R11 5.64484 -0.00033 -0.00095 0.00035 -0.00060 5.64424 R12 5.44525 -0.00023 0.00290 -0.00006 0.00285 5.44810 R13 5.32498 -0.00046 0.00093 0.00065 0.00159 5.32657 R14 5.42338 -0.00014 0.00533 0.00185 0.00718 5.43055 R15 4.97711 -0.00056 -0.00085 0.00044 -0.00040 4.97672 R16 5.43910 -0.00028 0.00322 -0.00024 0.00298 5.44208 R17 4.77706 -0.00048 0.00040 -0.00026 0.00015 4.77721 R18 2.05502 0.00041 -0.00003 0.00006 0.00002 2.05503 R19 2.05295 0.00025 0.00011 -0.00001 0.00009 2.05304 R20 4.14837 -0.00157 -0.00002 0.00000 0.00000 4.14837 R21 5.31857 -0.00078 -0.00155 -0.00036 -0.00190 5.31667 R22 4.95090 -0.00094 -0.00260 0.00017 -0.00242 4.94848 R23 4.75451 -0.00075 0.00351 0.00071 0.00423 4.75874 R24 6.28304 -0.00024 0.00252 0.00133 0.00387 6.28691 R25 4.94572 -0.00091 -0.00125 0.00077 -0.00047 4.94526 R26 4.76083 -0.00077 0.00185 0.00011 0.00197 4.76280 R27 5.45643 -0.00030 -0.00006 -0.00123 -0.00129 5.45514 R28 2.64005 0.00046 -0.00014 0.00011 -0.00004 2.64001 R29 2.05509 0.00042 -0.00008 0.00006 -0.00003 2.05506 R30 2.05292 0.00025 0.00009 0.00002 0.00011 2.05303 R31 2.63162 0.00030 -0.00013 0.00003 -0.00010 2.63152 R32 2.06119 -0.00001 -0.00014 0.00010 -0.00004 2.06116 R33 2.05483 0.00027 -0.00005 0.00004 -0.00001 2.05482 R34 2.05248 0.00019 0.00002 0.00006 0.00007 2.05255 A1 2.09474 -0.00010 -0.00008 -0.00015 -0.00023 2.09451 A2 2.08734 0.00000 0.00085 -0.00008 0.00078 2.08812 A3 2.16581 0.00020 0.00087 0.00031 0.00118 2.16699 A4 2.00132 -0.00008 -0.00088 0.00003 -0.00086 2.00047 A5 2.25336 0.00024 -0.00057 0.00027 -0.00031 2.25305 A6 1.52495 0.00006 0.00011 0.00036 0.00047 1.52541 A7 1.49688 0.00005 -0.00144 0.00016 -0.00127 1.49561 A8 1.40532 0.00010 -0.00115 -0.00026 -0.00141 1.40391 A9 2.07327 0.00025 -0.00021 -0.00025 -0.00047 2.07280 A10 0.80847 0.00019 0.00031 -0.00001 0.00030 0.80877 A11 0.82019 0.00018 0.00003 -0.00002 0.00001 0.82020 A12 0.72369 0.00015 0.00004 -0.00006 -0.00002 0.72367 A13 2.13354 -0.00014 0.00065 -0.00029 0.00035 2.13389 A14 2.05464 0.00003 -0.00043 0.00012 -0.00030 2.05434 A15 1.69684 0.00000 0.00036 -0.00017 0.00020 1.69704 A16 1.88603 -0.00001 -0.00026 -0.00040 -0.00066 1.88536 A17 2.05335 0.00005 -0.00017 0.00017 0.00001 2.05336 A18 1.69017 -0.00012 -0.00025 -0.00029 -0.00054 1.68963 A19 1.87794 -0.00012 -0.00003 -0.00027 -0.00030 1.87764 A20 1.89253 0.00010 0.00000 0.00009 0.00008 1.89261 A21 2.10969 0.00015 0.00065 0.00036 0.00101 2.11070 A22 1.50939 0.00002 0.00012 0.00009 0.00021 1.50960 A23 1.50540 0.00004 0.00128 0.00052 0.00179 1.50720 A24 0.89750 0.00022 0.00001 -0.00010 -0.00009 0.89740 A25 1.00541 0.00021 -0.00005 -0.00023 -0.00029 1.00513 A26 0.74931 0.00014 -0.00003 -0.00004 -0.00007 0.74924 A27 0.74993 0.00011 -0.00014 -0.00012 -0.00026 0.74967 A28 1.00298 0.00020 -0.00005 -0.00021 -0.00026 1.00272 A29 0.93388 0.00015 0.00006 -0.00033 -0.00028 0.93360 A30 2.09029 -0.00016 0.00001 0.00009 0.00010 2.09039 A31 2.08408 -0.00008 0.00046 -0.00026 0.00021 2.08429 A32 2.17745 0.00033 0.00023 0.00001 0.00023 2.17768 A33 1.99816 -0.00007 -0.00055 -0.00007 -0.00063 1.99753 A34 2.25781 0.00034 -0.00048 0.00055 0.00007 2.25788 A35 1.53031 0.00009 -0.00098 0.00005 -0.00094 1.52938 A36 1.49434 0.00009 -0.00043 0.00085 0.00042 1.49476 A37 1.40954 0.00019 0.00076 0.00042 0.00118 1.41072 A38 2.08413 0.00042 0.00060 0.00006 0.00066 2.08479 A39 0.81235 0.00027 0.00038 0.00007 0.00044 0.81279 A40 0.82313 0.00025 0.00004 -0.00002 0.00002 0.82315 A41 0.72673 0.00024 -0.00015 -0.00005 -0.00020 0.72653 A42 0.81314 0.00026 0.00010 -0.00001 0.00010 0.81323 A43 0.82320 0.00024 0.00005 -0.00006 -0.00001 0.82319 A44 2.26147 0.00031 -0.00144 0.00012 -0.00132 2.26015 A45 0.72683 0.00024 -0.00014 -0.00008 -0.00023 0.72660 A46 2.18007 0.00030 -0.00053 -0.00028 -0.00081 2.17926 A47 1.53278 0.00007 -0.00162 -0.00024 -0.00187 1.53091 A48 1.40563 0.00020 0.00175 0.00081 0.00256 1.40818 A49 1.49782 0.00007 -0.00130 0.00045 -0.00085 1.49698 A50 2.07988 0.00043 0.00172 0.00046 0.00217 2.08205 A51 2.08996 -0.00015 0.00035 0.00004 0.00040 2.09036 A52 2.08392 -0.00007 0.00037 -0.00016 0.00022 2.08414 A53 1.99785 -0.00007 -0.00058 -0.00001 -0.00058 1.99727 A54 0.89662 0.00022 0.00031 -0.00001 0.00030 0.89692 A55 1.00125 0.00020 0.00057 -0.00006 0.00051 1.00175 A56 1.68840 -0.00010 0.00028 -0.00011 0.00018 1.68858 A57 1.89658 0.00001 -0.00069 -0.00029 -0.00098 1.89560 A58 0.74890 0.00013 0.00007 -0.00002 0.00005 0.74895 A59 0.74861 0.00014 0.00020 0.00001 0.00020 0.74881 A60 2.11876 0.00004 -0.00156 -0.00055 -0.00211 2.11665 A61 1.00338 0.00023 0.00059 -0.00004 0.00054 1.00392 A62 0.93140 0.00017 0.00098 -0.00014 0.00083 0.93223 A63 1.87458 -0.00009 0.00100 0.00006 0.00105 1.87563 A64 1.51369 -0.00006 -0.00057 -0.00031 -0.00089 1.51280 A65 1.69469 0.00004 0.00078 0.00014 0.00091 1.69561 A66 1.90014 0.00000 -0.00183 -0.00068 -0.00251 1.89763 A67 1.88258 0.00005 0.00064 0.00001 0.00064 1.88323 A68 1.51768 -0.00008 -0.00189 -0.00074 -0.00263 1.51505 A69 2.13330 -0.00012 0.00043 -0.00023 0.00020 2.13351 A70 2.05430 0.00002 -0.00034 0.00006 -0.00028 2.05402 A71 2.05516 0.00002 -0.00028 0.00008 -0.00020 2.05496 A72 0.68376 0.00009 -0.00060 -0.00020 -0.00080 0.68296 A73 0.80940 0.00016 -0.00005 -0.00012 -0.00017 0.80923 A74 0.82013 0.00017 0.00010 -0.00007 0.00003 0.82015 A75 2.25756 0.00019 -0.00218 -0.00010 -0.00229 2.25527 A76 0.72361 0.00014 -0.00016 0.00000 -0.00017 0.72344 A77 0.82035 0.00012 -0.00056 -0.00018 -0.00074 0.81962 A78 2.16906 0.00013 0.00012 -0.00013 -0.00001 2.16905 A79 1.52773 0.00004 -0.00111 0.00015 -0.00096 1.52677 A80 1.39956 0.00011 -0.00023 0.00035 0.00013 1.39969 A81 1.08167 0.00017 -0.00041 -0.00017 -0.00059 1.08108 A82 1.50099 0.00002 -0.00299 -0.00014 -0.00313 1.49786 A83 2.06681 0.00027 0.00066 0.00049 0.00113 2.06794 A84 1.62084 0.00002 -0.00097 -0.00016 -0.00114 1.61970 A85 2.34766 0.00016 -0.00158 -0.00001 -0.00159 2.34607 A86 1.10914 0.00011 0.00249 0.00073 0.00322 1.11236 A87 2.09442 -0.00005 0.00045 -0.00013 0.00032 2.09475 A88 2.08743 -0.00002 0.00062 0.00002 0.00064 2.08807 A89 2.00118 -0.00008 -0.00061 -0.00007 -0.00068 2.00050 D1 -3.11521 0.00006 0.00173 -0.00010 0.00163 -3.11358 D2 -0.28707 -0.00016 0.00191 -0.00007 0.00184 -0.28523 D3 -2.29867 -0.00029 0.00184 -0.00011 0.00174 -2.29693 D4 -1.95649 -0.00020 0.00207 0.00001 0.00208 -1.95440 D5 0.51600 0.00050 0.00221 0.00035 0.00256 0.51855 D6 -2.93905 0.00027 0.00239 0.00038 0.00277 -2.93628 D7 1.33254 0.00015 0.00233 0.00033 0.00266 1.33520 D8 1.67472 0.00024 0.00256 0.00045 0.00301 1.67773 D9 -1.21112 0.00022 0.00255 0.00056 0.00311 -1.20801 D10 1.61702 0.00000 0.00273 0.00058 0.00332 1.62034 D11 -0.39457 -0.00013 0.00267 0.00054 0.00321 -0.39136 D12 -0.05239 -0.00004 0.00290 0.00066 0.00356 -0.04884 D13 2.55529 -0.00005 -0.00113 0.00007 -0.00105 2.55424 D14 3.00990 -0.00001 -0.00129 0.00019 -0.00110 3.00880 D15 2.15977 0.00001 -0.00243 -0.00050 -0.00293 2.15684 D16 -1.98927 -0.00001 -0.00291 -0.00059 -0.00350 -1.99277 D17 3.09490 -0.00002 0.00207 0.00041 0.00249 3.09738 D18 -2.73369 0.00002 0.00191 0.00053 0.00244 -2.73125 D19 2.69937 0.00004 0.00077 -0.00016 0.00061 2.69998 D20 -1.44967 0.00002 0.00029 -0.00025 0.00003 -1.44963 D21 2.07827 -0.00004 0.00219 0.00048 0.00268 2.08094 D22 2.53287 0.00000 0.00203 0.00060 0.00263 2.53550 D23 1.68274 0.00002 0.00089 -0.00009 0.00080 1.68354 D24 -2.46630 0.00000 0.00040 -0.00018 0.00022 -2.46607 D25 3.12296 0.00010 -0.00099 0.00060 -0.00039 3.12258 D26 -0.53328 -0.00059 -0.00132 0.00005 -0.00126 -0.53454 D27 1.20513 -0.00017 0.00028 0.00044 0.00072 1.20585 D28 0.29461 0.00033 -0.00112 0.00059 -0.00054 0.29406 D29 2.92155 -0.00036 -0.00145 0.00003 -0.00141 2.92014 D30 -1.62323 0.00006 0.00014 0.00042 0.00056 -1.62266 D31 2.29748 0.00039 -0.00012 0.00097 0.00084 2.29832 D32 -1.35876 -0.00030 -0.00045 0.00042 -0.00003 -1.35879 D33 0.37965 0.00012 0.00114 0.00081 0.00194 0.38159 D34 1.95428 0.00033 0.00032 0.00111 0.00142 1.95571 D35 -1.70196 -0.00036 -0.00001 0.00056 0.00055 -1.70141 D36 0.03645 0.00006 0.00159 0.00094 0.00253 0.03898 D37 -2.69867 -0.00003 -0.00075 0.00043 -0.00031 -2.69898 D38 -1.68143 0.00006 -0.00103 0.00035 -0.00069 -1.68211 D39 -2.14333 0.00004 -0.00145 -0.00076 -0.00221 -2.14554 D40 1.44742 -0.00010 -0.00045 0.00035 -0.00010 1.44733 D41 2.46467 -0.00001 -0.00074 0.00026 -0.00047 2.46420 D42 2.00277 -0.00003 -0.00115 -0.00085 -0.00200 2.00077 D43 -3.10811 0.00000 0.00088 0.00081 0.00170 -3.10641 D44 -2.09086 0.00009 0.00060 0.00073 0.00132 -2.08954 D45 -2.55276 0.00007 0.00018 -0.00038 -0.00020 -2.55296 D46 2.72080 0.00000 0.00119 0.00083 0.00202 2.72282 D47 -2.54514 0.00008 0.00091 0.00074 0.00165 -2.54349 D48 -3.00704 0.00006 0.00049 -0.00037 0.00012 -3.00692 D49 -2.42225 0.00003 0.00088 -0.00007 0.00081 -2.42144 D50 2.42021 0.00000 -0.00058 0.00017 -0.00041 2.41980 D51 -3.13772 0.00000 -0.00144 -0.00048 -0.00192 -3.13964 D52 3.13472 0.00001 0.00214 0.00061 0.00274 3.13746 D53 1.69399 -0.00002 0.00068 0.00084 0.00153 1.69551 D54 2.41924 -0.00002 -0.00018 0.00020 0.00002 2.41926 D55 -1.70504 0.00003 0.00240 0.00018 0.00257 -1.70247 D56 3.13742 0.00000 0.00094 0.00041 0.00135 3.13877 D57 -2.42051 0.00000 0.00008 -0.00023 -0.00015 -2.42067 D58 2.69827 0.00005 0.00146 -0.00004 0.00142 2.69969 D59 1.68220 0.00002 0.00173 -0.00013 0.00159 1.68380 D60 2.15958 0.00004 -0.00154 -0.00053 -0.00207 2.15751 D61 3.09510 -0.00001 0.00230 0.00039 0.00268 3.09778 D62 2.07903 -0.00005 0.00256 0.00030 0.00286 2.08189 D63 2.55640 -0.00002 -0.00071 -0.00009 -0.00080 2.55560 D64 -2.73340 0.00002 0.00218 0.00049 0.00266 -2.73074 D65 2.53371 -0.00001 0.00244 0.00040 0.00284 2.53655 D66 3.01109 0.00001 -0.00083 0.00000 -0.00083 3.01026 D67 0.95197 -0.00018 0.00178 0.00002 0.00180 0.95377 D68 -0.95008 0.00014 -0.00224 -0.00019 -0.00244 -0.95251 D69 -2.55218 0.00007 0.00050 -0.00056 -0.00006 -2.55225 D70 -3.00627 0.00006 0.00093 -0.00060 0.00033 -3.00595 D71 -2.14410 0.00005 -0.00066 -0.00079 -0.00144 -2.14554 D72 1.99968 0.00001 -0.00005 -0.00069 -0.00074 1.99894 D73 -3.10820 0.00000 0.00118 0.00078 0.00196 -3.10624 D74 2.72090 -0.00001 0.00161 0.00073 0.00235 2.72325 D75 -2.70012 -0.00002 0.00003 0.00055 0.00058 -2.69954 D76 1.44367 -0.00006 0.00064 0.00065 0.00128 1.44495 D77 -2.09067 0.00008 0.00076 0.00068 0.00144 -2.08923 D78 -2.54475 0.00007 0.00119 0.00064 0.00182 -2.54293 D79 -1.68258 0.00006 -0.00040 0.00045 0.00006 -1.68253 D80 2.46120 0.00002 0.00021 0.00055 0.00076 2.46196 D81 2.00927 0.00010 0.00022 0.00080 0.00103 2.01030 D82 -2.00940 -0.00010 -0.00002 -0.00086 -0.00089 -2.01028 D83 0.37774 0.00012 0.00165 0.00106 0.00271 0.38045 D84 0.03482 0.00006 0.00217 0.00114 0.00331 0.03813 D85 1.19980 -0.00010 0.00166 0.00113 0.00280 1.20260 D86 -1.63317 0.00017 0.00242 0.00146 0.00388 -1.62929 D87 2.30121 0.00035 -0.00090 0.00050 -0.00040 2.30081 D88 1.95829 0.00029 -0.00037 0.00058 0.00020 1.95848 D89 3.12327 0.00013 -0.00088 0.00057 -0.00031 3.12295 D90 0.29029 0.00040 -0.00012 0.00090 0.00077 0.29106 D91 -1.35686 -0.00030 -0.00074 0.00025 -0.00049 -1.35735 D92 -1.69978 -0.00036 -0.00021 0.00032 0.00011 -1.69967 D93 -0.53480 -0.00053 -0.00072 0.00031 -0.00040 -0.53520 D94 2.91541 -0.00026 0.00003 0.00064 0.00068 2.91609 D95 -0.39265 -0.00011 0.00214 0.00035 0.00249 -0.39016 D96 0.26373 -0.00002 0.00021 0.00002 0.00023 0.26396 D97 -2.30333 -0.00023 0.00326 0.00035 0.00362 -2.29971 D98 1.32876 0.00012 0.00238 0.00077 0.00315 1.33191 D99 -0.05069 -0.00002 0.00234 0.00051 0.00285 -0.04784 D100 0.60569 0.00007 0.00042 0.00017 0.00059 0.60628 D101 -1.96137 -0.00013 0.00347 0.00050 0.00398 -1.95739 D102 1.67072 0.00022 0.00259 0.00093 0.00351 1.67423 D103 -1.20596 0.00019 0.00110 -0.00001 0.00109 -1.20487 D104 -0.54958 0.00028 -0.00082 -0.00035 -0.00117 -0.55075 D105 -3.11664 0.00008 0.00223 -0.00002 0.00222 -3.11442 D106 0.51545 0.00043 0.00135 0.00041 0.00175 0.51720 D107 1.62687 -0.00008 0.00034 -0.00034 0.00000 1.62686 D108 2.28325 0.00001 -0.00158 -0.00068 -0.00226 2.28099 D109 -0.28381 -0.00020 0.00147 -0.00035 0.00112 -0.28269 D110 -2.93491 0.00016 0.00058 0.00008 0.00066 -2.93425 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004791 0.001800 NO RMS Displacement 0.001071 0.001200 YES Predicted change in Energy=-1.346272D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.470267 -0.776272 2.245894 2 6 0 -1.455500 -0.188970 1.456329 3 1 0 -0.740180 -1.532169 2.979481 4 1 0 0.432459 -0.219754 2.480791 5 6 0 -1.157967 0.762211 0.477447 6 1 0 -2.424193 -0.687226 1.400097 7 1 0 -1.957611 1.181851 -0.128421 8 1 0 -0.305089 1.420955 0.615177 9 6 0 -0.154086 -0.492724 -1.018000 10 6 0 0.835559 -1.091130 -0.234281 11 1 0 0.120821 0.261071 -1.752071 12 1 0 -1.051419 -1.053532 -1.264147 13 6 0 0.539185 -2.045504 0.735516 14 1 0 1.807048 -0.598119 -0.181219 15 1 0 1.335369 -2.469602 1.342634 16 1 0 -0.324993 -2.690924 0.607519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392487 0.000000 3 H 1.087374 2.153104 0.000000 4 H 1.086187 2.148222 1.829264 0.000000 5 C 2.442798 1.396955 3.420365 2.739908 0.000000 6 H 2.130992 1.090773 2.458512 3.089804 2.134356 7 H 3.418159 2.154693 4.301988 3.805906 1.087477 8 H 2.741227 2.150079 3.807910 2.591605 1.086422 9 C 3.291409 2.812162 4.171787 3.558101 2.195223 10 C 2.820565 2.986806 3.606346 2.879827 2.813463 11 H 4.172432 3.602938 5.132701 4.271467 2.618624 12 H 3.568613 2.883009 4.281862 4.113592 2.518219 13 C 2.216119 2.818698 2.633565 2.527991 3.290925 14 H 3.332984 3.673308 4.165434 3.019760 3.328010 15 H 2.635065 3.605989 2.804630 2.678145 4.172516 16 H 2.524138 2.873725 2.672321 3.192109 3.554561 6 7 8 9 10 6 H 0.000000 7 H 2.459169 0.000000 8 H 3.090489 1.827823 0.000000 9 C 3.322410 2.616918 2.520364 0.000000 10 C 3.668829 3.602700 2.886733 1.397033 0.000000 11 H 4.160832 2.793555 2.670317 1.087493 2.154759 12 H 3.019418 2.666083 3.195615 1.086417 2.150052 13 C 3.326890 4.170875 3.569820 2.442656 1.392542 14 H 4.517953 4.164581 3.028536 2.134796 1.090718 15 H 4.161066 5.132332 4.284475 3.420397 2.153290 16 H 3.008260 4.266783 4.111934 2.739270 2.148219 11 12 13 14 15 11 H 0.000000 12 H 1.827676 0.000000 13 C 3.418101 2.740928 0.000000 14 H 2.459501 3.090464 2.131385 0.000000 15 H 4.302198 3.807535 1.087364 2.459077 0.000000 16 H 3.805350 2.590729 1.086164 3.089908 1.829257 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.079948 1.219747 0.255478 2 6 0 1.463248 -0.000016 -0.296135 3 1 0 1.387586 2.150250 -0.215592 4 1 0 0.896638 1.292346 1.323621 5 6 0 1.067570 -1.223015 0.250852 6 1 0 1.827465 0.000472 -1.324304 7 1 0 1.375958 -2.151715 -0.223510 8 1 0 0.898996 -1.299257 1.321404 9 6 0 -1.069666 -1.220878 -0.250366 10 6 0 -1.464338 0.002957 0.295676 11 1 0 -1.381713 -2.148984 0.222803 12 1 0 -0.898809 -1.297335 -1.320536 13 6 0 -1.076561 1.221764 -0.255063 14 1 0 -1.834641 0.004299 1.321610 15 1 0 -1.383897 2.153205 0.214321 16 1 0 -0.888787 1.293375 -1.322474 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4745644 3.6003376 2.2819587 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4799815506 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.553955618 A.U. after 8 cycles Convg = 0.3870D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002260722 -0.002794328 -0.003378417 2 6 -0.000098569 0.000085307 0.000094925 3 1 0.000031364 0.000023249 0.000038419 4 1 0.000037259 0.000017430 -0.000018216 5 6 0.003483688 -0.004310111 -0.005158633 6 1 0.000039895 -0.000047498 -0.000068701 7 1 0.000012647 0.000124813 0.000059783 8 1 0.000038679 -0.000016643 0.000043012 9 6 -0.003459626 0.004276749 0.005129853 10 6 0.000046825 -0.000157003 -0.000151271 11 1 -0.000033005 -0.000057609 -0.000079491 12 1 0.000008905 -0.000050211 0.000022918 13 6 -0.002301369 0.002853800 0.003365924 14 1 -0.000085256 0.000151399 0.000158174 15 1 -0.000009881 -0.000037227 0.000007051 16 1 0.000027723 -0.000062117 -0.000065329 ------------------------------------------------------------------- Cartesian Forces: Max 0.005158633 RMS 0.001843876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001573952 RMS 0.000267381 Search for a local minimum. Step number 15 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 9 10 11 12 13 14 15 DE= -2.55D-06 DEPred=-1.35D-06 R= 1.90D+00 SS= 1.41D+00 RLast= 2.51D-02 DXNew= 2.4000D+00 7.5162D-02 Trust test= 1.90D+00 RLast= 2.51D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00214 0.00757 0.01317 0.01599 0.01905 Eigenvalues --- 0.02504 0.02642 0.03231 0.03547 0.03941 Eigenvalues --- 0.04091 0.04280 0.04691 0.04876 0.05287 Eigenvalues --- 0.05708 0.05814 0.06052 0.06324 0.06576 Eigenvalues --- 0.06680 0.07326 0.09222 0.09345 0.09907 Eigenvalues --- 0.10320 0.24076 0.25546 0.26108 0.26348 Eigenvalues --- 0.26666 0.27607 0.28247 0.28895 0.30090 Eigenvalues --- 0.30967 0.32092 0.32265 0.33885 0.36665 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-7.68447475D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.09479 -3.06152 1.67693 -0.91899 0.20880 Iteration 1 RMS(Cart)= 0.00103772 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000307 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63142 0.00030 0.00014 -0.00004 0.00010 2.63152 R2 2.05484 0.00024 0.00007 -0.00001 0.00005 2.05489 R3 2.05260 0.00019 -0.00003 0.00009 0.00006 2.05265 R4 5.33009 -0.00058 -0.00011 -0.00036 -0.00047 5.32963 R5 4.18786 -0.00098 0.00002 0.00000 0.00002 4.18788 R6 4.97955 -0.00057 -0.00164 -0.00033 -0.00198 4.97758 R7 4.76993 -0.00047 0.00268 0.00050 0.00318 4.77311 R8 2.63986 0.00044 0.00028 -0.00015 0.00014 2.64000 R9 2.06126 0.00008 -0.00001 -0.00006 -0.00007 2.06119 R10 5.31422 -0.00074 0.00015 -0.00047 -0.00032 5.31390 R11 5.64424 -0.00031 0.00082 -0.00077 0.00005 5.64429 R12 5.44810 -0.00027 0.00144 -0.00093 0.00051 5.44860 R13 5.32657 -0.00046 0.00172 -0.00007 0.00166 5.32822 R14 5.43055 -0.00017 0.00593 0.00058 0.00651 5.43706 R15 4.97672 -0.00055 0.00003 0.00002 0.00006 4.97677 R16 5.44208 -0.00030 0.00159 -0.00081 0.00078 5.44286 R17 4.77721 -0.00050 0.00025 -0.00038 -0.00013 4.77708 R18 2.05503 0.00040 0.00010 -0.00005 0.00005 2.05509 R19 2.05304 0.00026 -0.00006 0.00013 0.00006 2.05310 R20 4.14837 -0.00157 0.00006 0.00000 0.00006 4.14843 R21 5.31667 -0.00077 -0.00089 -0.00082 -0.00170 5.31497 R22 4.94848 -0.00092 -0.00069 -0.00009 -0.00078 4.94770 R23 4.75874 -0.00078 0.00293 0.00030 0.00322 4.76197 R24 6.28691 -0.00024 0.00221 0.00025 0.00247 6.28938 R25 4.94526 -0.00090 0.00092 0.00022 0.00113 4.94639 R26 4.76280 -0.00080 0.00149 -0.00012 0.00138 4.76417 R27 5.45514 -0.00033 -0.00135 -0.00173 -0.00308 5.45205 R28 2.64001 0.00046 0.00023 -0.00020 0.00004 2.64005 R29 2.05506 0.00041 0.00006 -0.00004 0.00002 2.05509 R30 2.05303 0.00025 0.00003 0.00006 0.00009 2.05312 R31 2.63152 0.00030 0.00002 -0.00004 -0.00002 2.63150 R32 2.06116 0.00001 -0.00003 0.00001 -0.00002 2.06114 R33 2.05482 0.00026 0.00005 0.00000 0.00005 2.05487 R34 2.05255 0.00019 0.00009 0.00002 0.00011 2.05267 A1 2.09451 -0.00011 -0.00024 0.00023 0.00000 2.09450 A2 2.08812 -0.00003 0.00050 -0.00031 0.00019 2.08831 A3 2.16699 0.00020 0.00101 0.00001 0.00102 2.16801 A4 2.00047 -0.00004 -0.00071 0.00018 -0.00053 1.99994 A5 2.25305 0.00024 -0.00002 0.00006 0.00005 2.25309 A6 1.52541 0.00007 0.00024 0.00004 0.00028 1.52569 A7 1.49561 0.00006 -0.00045 0.00007 -0.00038 1.49522 A8 1.40391 0.00010 -0.00060 -0.00025 -0.00086 1.40305 A9 2.07280 0.00025 -0.00031 -0.00027 -0.00058 2.07222 A10 0.80877 0.00018 0.00018 0.00007 0.00024 0.80901 A11 0.82020 0.00018 -0.00002 -0.00004 -0.00007 0.82014 A12 0.72367 0.00015 -0.00020 0.00004 -0.00015 0.72352 A13 2.13389 -0.00014 -0.00057 0.00001 -0.00056 2.13334 A14 2.05434 0.00004 -0.00006 0.00008 0.00002 2.05436 A15 1.69704 -0.00001 -0.00034 0.00015 -0.00018 1.69686 A16 1.88536 -0.00001 -0.00095 -0.00003 -0.00097 1.88439 A17 2.05336 0.00004 0.00037 -0.00002 0.00036 2.05372 A18 1.68963 -0.00012 -0.00072 0.00000 -0.00072 1.68891 A19 1.87764 -0.00012 -0.00058 0.00000 -0.00058 1.87706 A20 1.89261 0.00009 -0.00048 -0.00014 -0.00061 1.89199 A21 2.11070 0.00014 0.00007 0.00013 0.00020 2.11090 A22 1.50960 0.00001 -0.00039 -0.00020 -0.00060 1.50900 A23 1.50720 0.00004 0.00065 0.00023 0.00088 1.50808 A24 0.89740 0.00022 -0.00024 0.00001 -0.00023 0.89718 A25 1.00513 0.00020 -0.00048 -0.00012 -0.00060 1.00452 A26 0.74924 0.00014 -0.00012 0.00004 -0.00008 0.74916 A27 0.74967 0.00011 -0.00032 -0.00002 -0.00034 0.74932 A28 1.00272 0.00019 -0.00045 -0.00008 -0.00053 1.00219 A29 0.93360 0.00014 -0.00059 -0.00025 -0.00085 0.93276 A30 2.09039 -0.00016 0.00031 0.00016 0.00047 2.09086 A31 2.08429 -0.00009 -0.00028 -0.00023 -0.00050 2.08379 A32 2.17768 0.00033 0.00012 -0.00017 -0.00005 2.17763 A33 1.99753 -0.00005 -0.00067 0.00014 -0.00053 1.99701 A34 2.25788 0.00035 0.00075 0.00025 0.00100 2.25887 A35 1.52938 0.00010 -0.00050 -0.00012 -0.00062 1.52876 A36 1.49476 0.00010 0.00141 0.00050 0.00190 1.49667 A37 1.41072 0.00017 0.00145 0.00020 0.00165 1.41237 A38 2.08479 0.00041 0.00061 -0.00004 0.00056 2.08536 A39 0.81279 0.00026 0.00029 0.00008 0.00037 0.81316 A40 0.82315 0.00025 -0.00004 -0.00002 -0.00006 0.82309 A41 0.72653 0.00025 -0.00028 0.00005 -0.00023 0.72630 A42 0.81323 0.00025 0.00007 0.00003 0.00011 0.81334 A43 0.82319 0.00024 -0.00014 -0.00001 -0.00014 0.82305 A44 2.26015 0.00032 -0.00035 0.00002 -0.00033 2.25981 A45 0.72660 0.00024 -0.00034 0.00004 -0.00030 0.72630 A46 2.17926 0.00031 -0.00058 -0.00036 -0.00094 2.17832 A47 1.53091 0.00009 -0.00127 -0.00026 -0.00153 1.52939 A48 1.40818 0.00019 0.00231 0.00050 0.00281 1.41099 A49 1.49698 0.00008 0.00044 0.00025 0.00068 1.49766 A50 2.08205 0.00042 0.00153 0.00027 0.00180 2.08385 A51 2.09036 -0.00016 0.00041 0.00013 0.00054 2.09091 A52 2.08414 -0.00008 -0.00004 -0.00024 -0.00028 2.08386 A53 1.99727 -0.00005 -0.00066 0.00023 -0.00043 1.99684 A54 0.89692 0.00022 0.00002 0.00007 0.00009 0.89701 A55 1.00175 0.00020 -0.00005 0.00006 0.00001 1.00176 A56 1.68858 -0.00011 -0.00025 0.00015 -0.00011 1.68847 A57 1.89560 0.00001 -0.00143 -0.00039 -0.00182 1.89378 A58 0.74895 0.00012 -0.00004 0.00005 0.00002 0.74896 A59 0.74881 0.00014 -0.00001 0.00011 0.00011 0.74892 A60 2.11665 0.00005 -0.00223 -0.00058 -0.00281 2.11384 A61 1.00392 0.00022 0.00008 0.00000 0.00009 1.00400 A62 0.93223 0.00015 0.00002 -0.00011 -0.00008 0.93214 A63 1.87563 -0.00010 0.00031 0.00024 0.00056 1.87619 A64 1.51280 -0.00005 -0.00136 -0.00046 -0.00182 1.51098 A65 1.69561 0.00004 0.00040 0.00028 0.00068 1.69629 A66 1.89763 0.00001 -0.00248 -0.00072 -0.00320 1.89444 A67 1.88323 0.00004 0.00006 0.00020 0.00026 1.88349 A68 1.51505 -0.00007 -0.00255 -0.00084 -0.00339 1.51166 A69 2.13351 -0.00012 -0.00043 0.00003 -0.00040 2.13311 A70 2.05402 0.00003 -0.00002 -0.00006 -0.00008 2.05393 A71 2.05496 0.00002 -0.00004 -0.00001 -0.00005 2.05491 A72 0.68296 0.00009 -0.00039 -0.00004 -0.00044 0.68252 A73 0.80923 0.00016 -0.00019 0.00005 -0.00014 0.80909 A74 0.82015 0.00017 -0.00006 -0.00004 -0.00010 0.82005 A75 2.25527 0.00021 -0.00125 -0.00020 -0.00146 2.25382 A76 0.72344 0.00015 -0.00019 0.00008 -0.00011 0.72334 A77 0.81962 0.00012 -0.00034 0.00006 -0.00029 0.81933 A78 2.16905 0.00013 -0.00008 -0.00017 -0.00025 2.16880 A79 1.52677 0.00006 -0.00056 -0.00013 -0.00069 1.52608 A80 1.39969 0.00011 0.00077 0.00029 0.00105 1.40074 A81 1.08108 0.00017 -0.00030 -0.00005 -0.00034 1.08074 A82 1.49786 0.00005 -0.00153 -0.00022 -0.00176 1.49610 A83 2.06794 0.00026 0.00124 0.00035 0.00161 2.06955 A84 1.61970 0.00002 -0.00049 -0.00035 -0.00084 1.61886 A85 2.34607 0.00018 -0.00088 -0.00006 -0.00093 2.34514 A86 1.11236 0.00009 0.00232 0.00036 0.00268 1.11504 A87 2.09475 -0.00007 0.00018 0.00006 0.00025 2.09500 A88 2.08807 -0.00004 0.00043 -0.00020 0.00023 2.08830 A89 2.00050 -0.00004 -0.00079 0.00018 -0.00061 1.99989 D1 -3.11358 0.00006 0.00066 -0.00011 0.00055 -3.11303 D2 -0.28523 -0.00018 -0.00017 0.00015 -0.00003 -0.28525 D3 -2.29693 -0.00029 0.00063 0.00019 0.00082 -2.29611 D4 -1.95440 -0.00020 0.00085 0.00037 0.00122 -1.95318 D5 0.51855 0.00048 0.00188 -0.00040 0.00149 0.52004 D6 -2.93628 0.00025 0.00105 -0.00014 0.00091 -2.93538 D7 1.33520 0.00013 0.00186 -0.00010 0.00175 1.33695 D8 1.67773 0.00022 0.00207 0.00009 0.00216 1.67989 D9 -1.20801 0.00023 0.00165 0.00018 0.00182 -1.20618 D10 1.62034 -0.00001 0.00082 0.00044 0.00125 1.62159 D11 -0.39136 -0.00012 0.00163 0.00047 0.00209 -0.38927 D12 -0.04884 -0.00003 0.00184 0.00066 0.00250 -0.04634 D13 2.55424 -0.00006 -0.00006 0.00022 0.00016 2.55440 D14 3.00880 -0.00001 0.00006 0.00037 0.00043 3.00923 D15 2.15684 0.00000 -0.00155 -0.00027 -0.00182 2.15502 D16 -1.99277 -0.00001 -0.00220 -0.00040 -0.00260 -1.99538 D17 3.09738 -0.00002 0.00136 0.00037 0.00174 3.09912 D18 -2.73125 0.00002 0.00148 0.00052 0.00201 -2.72924 D19 2.69998 0.00004 -0.00013 -0.00011 -0.00024 2.69974 D20 -1.44963 0.00003 -0.00078 -0.00025 -0.00102 -1.45066 D21 2.08094 -0.00006 0.00173 0.00032 0.00205 2.08299 D22 2.53550 -0.00001 0.00185 0.00046 0.00232 2.53782 D23 1.68354 0.00001 0.00025 -0.00017 0.00007 1.68362 D24 -2.46607 -0.00001 -0.00041 -0.00030 -0.00071 -2.46678 D25 3.12258 0.00011 0.00074 0.00050 0.00124 3.12382 D26 -0.53454 -0.00057 -0.00080 0.00068 -0.00012 -0.53466 D27 1.20585 -0.00017 0.00109 0.00067 0.00175 1.20760 D28 0.29406 0.00035 0.00165 0.00022 0.00187 0.29594 D29 2.92014 -0.00034 0.00010 0.00041 0.00051 2.92065 D30 -1.62266 0.00006 0.00200 0.00039 0.00239 -1.62028 D31 2.29832 0.00039 0.00175 0.00047 0.00223 2.30055 D32 -1.35879 -0.00029 0.00021 0.00066 0.00086 -1.35793 D33 0.38159 0.00011 0.00210 0.00064 0.00274 0.38433 D34 1.95571 0.00033 0.00223 0.00050 0.00273 1.95844 D35 -1.70141 -0.00035 0.00069 0.00068 0.00137 -1.70004 D36 0.03898 0.00005 0.00258 0.00067 0.00325 0.04222 D37 -2.69898 -0.00003 0.00078 0.00032 0.00110 -2.69788 D38 -1.68211 0.00007 0.00032 0.00036 0.00068 -1.68143 D39 -2.14554 0.00005 -0.00218 -0.00053 -0.00271 -2.14825 D40 1.44733 -0.00010 0.00118 0.00021 0.00139 1.44871 D41 2.46420 0.00000 0.00071 0.00025 0.00097 2.46517 D42 2.00077 -0.00002 -0.00179 -0.00064 -0.00243 1.99835 D43 -3.10641 -0.00001 0.00194 0.00060 0.00254 -3.10387 D44 -2.08954 0.00009 0.00148 0.00064 0.00212 -2.08742 D45 -2.55296 0.00008 -0.00102 -0.00025 -0.00127 -2.55424 D46 2.72282 -0.00001 0.00213 0.00056 0.00268 2.72550 D47 -2.54349 0.00009 0.00166 0.00060 0.00226 -2.54123 D48 -3.00692 0.00007 -0.00084 -0.00029 -0.00113 -3.00805 D49 -2.42144 0.00001 0.00040 -0.00026 0.00014 -2.42130 D50 2.41980 -0.00001 0.00032 0.00008 0.00041 2.42021 D51 -3.13964 0.00000 -0.00114 -0.00053 -0.00167 -3.14131 D52 3.13746 0.00001 0.00185 0.00047 0.00231 3.13977 D53 1.69551 -0.00001 0.00177 0.00081 0.00258 1.69810 D54 2.41926 -0.00001 0.00030 0.00020 0.00051 2.41977 D55 -1.70247 0.00001 0.00123 0.00000 0.00124 -1.70123 D56 3.13877 0.00000 0.00116 0.00034 0.00150 3.14028 D57 -2.42067 0.00000 -0.00031 -0.00026 -0.00057 -2.42124 D58 2.69969 0.00006 0.00027 -0.00012 0.00015 2.69984 D59 1.68380 0.00000 0.00041 -0.00023 0.00018 1.68398 D60 2.15751 0.00003 -0.00118 -0.00048 -0.00167 2.15584 D61 3.09778 -0.00001 0.00140 0.00027 0.00168 3.09946 D62 2.08189 -0.00007 0.00155 0.00016 0.00171 2.08360 D63 2.55560 -0.00004 -0.00005 -0.00009 -0.00014 2.55546 D64 -2.73074 0.00003 0.00150 0.00040 0.00191 -2.72883 D65 2.53655 -0.00002 0.00165 0.00029 0.00194 2.53849 D66 3.01026 0.00000 0.00005 0.00004 0.00009 3.01035 D67 0.95377 -0.00020 0.00058 0.00004 0.00062 0.95439 D68 -0.95251 0.00016 -0.00119 -0.00009 -0.00128 -0.95379 D69 -2.55225 0.00007 -0.00118 -0.00036 -0.00154 -2.55378 D70 -3.00595 0.00006 -0.00104 -0.00046 -0.00149 -3.00744 D71 -2.14554 0.00005 -0.00196 -0.00055 -0.00250 -2.14805 D72 1.99894 0.00001 -0.00120 -0.00041 -0.00161 1.99733 D73 -3.10624 -0.00001 0.00195 0.00058 0.00253 -3.10371 D74 2.72325 -0.00002 0.00209 0.00048 0.00257 2.72582 D75 -2.69954 -0.00002 0.00117 0.00039 0.00156 -2.69797 D76 1.44495 -0.00007 0.00193 0.00053 0.00246 1.44741 D77 -2.08923 0.00009 0.00141 0.00062 0.00203 -2.08720 D78 -2.54293 0.00007 0.00155 0.00052 0.00208 -2.54085 D79 -1.68253 0.00007 0.00063 0.00043 0.00107 -1.68146 D80 2.46196 0.00003 0.00139 0.00057 0.00196 2.46391 D81 2.01030 0.00011 0.00151 0.00068 0.00219 2.01249 D82 -2.01028 -0.00011 -0.00162 -0.00064 -0.00226 -2.01255 D83 0.38045 0.00012 0.00264 0.00079 0.00343 0.38389 D84 0.03813 0.00005 0.00306 0.00076 0.00381 0.04194 D85 1.20260 -0.00012 0.00269 0.00104 0.00373 1.20632 D86 -1.62929 0.00016 0.00451 0.00119 0.00570 -1.62360 D87 2.30081 0.00036 0.00064 0.00021 0.00086 2.30167 D88 1.95848 0.00030 0.00106 0.00018 0.00124 1.95972 D89 3.12295 0.00013 0.00069 0.00046 0.00115 3.12410 D90 0.29106 0.00041 0.00252 0.00060 0.00312 0.29418 D91 -1.35735 -0.00029 -0.00016 0.00053 0.00037 -1.35697 D92 -1.69967 -0.00035 0.00026 0.00050 0.00075 -1.69892 D93 -0.53520 -0.00052 -0.00011 0.00078 0.00067 -0.53453 D94 2.91609 -0.00025 0.00171 0.00093 0.00264 2.91873 D95 -0.39016 -0.00011 0.00126 0.00025 0.00150 -0.38866 D96 0.26396 -0.00002 0.00029 0.00011 0.00040 0.26436 D97 -2.29971 -0.00025 0.00199 0.00053 0.00251 -2.29720 D98 1.33191 0.00011 0.00261 0.00037 0.00298 1.33489 D99 -0.04784 -0.00001 0.00155 0.00046 0.00201 -0.04582 D100 0.60628 0.00008 0.00059 0.00032 0.00091 0.60719 D101 -1.95739 -0.00015 0.00228 0.00074 0.00302 -1.95437 D102 1.67423 0.00021 0.00290 0.00059 0.00349 1.67772 D103 -1.20487 0.00020 0.00035 -0.00028 0.00008 -1.20480 D104 -0.55075 0.00029 -0.00062 -0.00042 -0.00103 -0.55178 D105 -3.11442 0.00007 0.00108 0.00000 0.00108 -3.11334 D106 0.51720 0.00042 0.00170 -0.00015 0.00155 0.51875 D107 1.62686 -0.00007 -0.00147 -0.00043 -0.00190 1.62496 D108 2.28099 0.00002 -0.00244 -0.00057 -0.00301 2.27798 D109 -0.28269 -0.00021 -0.00074 -0.00015 -0.00090 -0.28358 D110 -2.93425 0.00015 -0.00012 -0.00031 -0.00043 -2.93468 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005336 0.001800 NO RMS Displacement 0.001038 0.001200 YES Predicted change in Energy=-3.763568D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.470782 -0.776728 2.245425 2 6 0 -1.455710 -0.188399 1.456156 3 1 0 -0.741145 -1.532891 2.978613 4 1 0 0.431974 -0.220687 2.481469 5 6 0 -1.156787 0.762670 0.477485 6 1 0 -2.424658 -0.686039 1.399617 7 1 0 -1.955621 1.184608 -0.127907 8 1 0 -0.303036 1.420157 0.616043 9 6 0 -0.155146 -0.493790 -1.018229 10 6 0 0.835332 -1.090746 -0.234424 11 1 0 0.118277 0.259633 -1.753255 12 1 0 -1.051887 -1.055930 -1.263698 13 6 0 0.539739 -2.045424 0.735297 14 1 0 1.805488 -0.595296 -0.179910 15 1 0 1.335916 -2.468018 1.343517 16 1 0 -0.322818 -2.692959 0.606546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392538 0.000000 3 H 1.087402 2.153169 0.000000 4 H 1.086216 2.148410 1.828999 0.000000 5 C 2.442532 1.397026 3.420234 2.739910 0.000000 6 H 2.131020 1.090734 2.458576 3.089871 2.134615 7 H 3.418229 2.155067 4.302350 3.805826 1.087505 8 H 2.740316 2.149860 3.807121 2.590835 1.086453 9 C 3.291066 2.811993 4.171075 3.559098 2.195252 10 C 2.820318 2.986832 3.606158 2.880239 2.812562 11 H 4.172586 3.602566 5.132477 4.273406 2.618212 12 H 3.567854 2.883277 4.280333 4.114092 2.519926 13 C 2.216130 2.819574 2.633595 2.527923 3.290905 14 H 3.331152 3.671198 4.164216 3.018247 3.324351 15 H 2.634020 3.605902 2.803959 2.676292 4.171441 16 H 2.525819 2.877170 2.673473 3.193302 3.557180 6 7 8 9 10 6 H 0.000000 7 H 2.460213 0.000000 8 H 3.090523 1.827562 0.000000 9 C 3.321689 2.617518 2.521092 0.000000 10 C 3.668979 3.602500 2.885101 1.397052 0.000000 11 H 4.159497 2.792559 2.671683 1.087507 2.155120 12 H 3.019034 2.669600 3.197688 1.086462 2.149933 13 C 3.328197 4.171936 3.568577 2.442394 1.392531 14 H 4.516334 4.161335 3.023485 2.134753 1.090709 15 H 4.161792 5.132347 4.281738 3.420334 2.153452 16 H 3.012378 4.270948 4.113175 2.739407 2.148401 11 12 13 14 15 11 H 0.000000 12 H 1.827473 0.000000 13 C 3.418159 2.740138 0.000000 14 H 2.460284 3.090530 2.131336 0.000000 15 H 4.302641 3.806989 1.087389 2.459352 0.000000 16 H 3.805394 2.590216 1.086224 3.090047 1.828968 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.079229 1.220277 0.254362 2 6 0 1.463472 0.000399 -0.296471 3 1 0 1.386061 2.150724 -0.217407 4 1 0 0.896787 1.293880 1.322615 5 6 0 1.067917 -1.222227 0.251620 6 1 0 1.827531 0.000444 -1.324656 7 1 0 1.377456 -2.151617 -0.220701 8 1 0 0.899218 -1.296954 1.322291 9 6 0 -1.068920 -1.221187 -0.251430 10 6 0 -1.463939 0.001785 0.296342 11 1 0 -1.380066 -2.150358 0.220268 12 1 0 -0.898959 -1.296018 -1.321904 13 6 0 -1.077765 1.221189 -0.254172 14 1 0 -1.831011 0.002010 1.323427 15 1 0 -1.384103 2.152280 0.216617 16 1 0 -0.892879 1.294191 -1.322054 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4746345 3.6003275 2.2822511 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4803067030 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.553957356 A.U. after 8 cycles Convg = 0.4372D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002224426 -0.002831911 -0.003307098 2 6 0.000007236 0.000062564 0.000044287 3 1 0.000010793 0.000025018 0.000023654 4 1 0.000031296 0.000022792 -0.000070314 5 6 0.003408796 -0.004288490 -0.005126945 6 1 0.000015965 -0.000037667 -0.000077997 7 1 -0.000002126 0.000057371 0.000053110 8 1 0.000059319 -0.000044556 0.000011518 9 6 -0.003436896 0.004313261 0.005097815 10 6 -0.000015840 -0.000111662 -0.000116462 11 1 0.000009968 -0.000047860 -0.000041436 12 1 -0.000004120 -0.000029960 0.000062393 13 6 -0.002265561 0.002800966 0.003430655 14 1 -0.000051065 0.000107431 0.000104916 15 1 0.000016525 -0.000017963 -0.000032616 16 1 -0.000008717 0.000020666 -0.000055481 ------------------------------------------------------------------- Cartesian Forces: Max 0.005126945 RMS 0.001834007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001569902 RMS 0.000266426 Search for a local minimum. Step number 16 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 9 10 11 12 13 14 15 16 DE= -1.74D-06 DEPred=-3.76D-07 R= 4.62D+00 SS= 1.41D+00 RLast= 2.41D-02 DXNew= 2.4000D+00 7.2400D-02 Trust test= 4.62D+00 RLast= 2.41D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00182 0.00677 0.01005 0.01369 0.01800 Eigenvalues --- 0.02115 0.02643 0.03012 0.03553 0.03938 Eigenvalues --- 0.04092 0.04254 0.04692 0.04827 0.05285 Eigenvalues --- 0.05616 0.05735 0.05972 0.06237 0.06502 Eigenvalues --- 0.06720 0.07310 0.09237 0.09334 0.09880 Eigenvalues --- 0.10470 0.24072 0.25525 0.26100 0.26333 Eigenvalues --- 0.26687 0.27608 0.28248 0.28893 0.30074 Eigenvalues --- 0.30968 0.32105 0.32269 0.33904 0.36683 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-7.04138465D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.00449 -3.82519 2.18684 -0.45114 0.08499 Iteration 1 RMS(Cart)= 0.00111129 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Iteration 1 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000590 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000637 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000730 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63152 0.00030 0.00008 -0.00001 0.00007 2.63159 R2 2.05489 0.00024 0.00003 -0.00004 0.00000 2.05489 R3 2.05265 0.00018 0.00011 -0.00004 0.00007 2.05272 R4 5.32963 -0.00056 -0.00056 -0.00015 -0.00072 5.32891 R5 4.18788 -0.00097 0.00004 0.00000 0.00003 4.18790 R6 4.97758 -0.00056 -0.00065 -0.00023 -0.00088 4.97669 R7 4.77311 -0.00049 0.00300 -0.00014 0.00285 4.77596 R8 2.64000 0.00042 0.00012 -0.00011 0.00003 2.64002 R9 2.06119 0.00009 -0.00005 0.00006 0.00001 2.06119 R10 5.31390 -0.00075 -0.00033 -0.00039 -0.00075 5.31315 R11 5.64429 -0.00031 0.00050 -0.00071 -0.00022 5.64408 R12 5.44860 -0.00029 -0.00167 -0.00061 -0.00229 5.44632 R13 5.32822 -0.00046 0.00132 -0.00020 0.00111 5.32933 R14 5.43706 -0.00020 0.00447 -0.00019 0.00428 5.44134 R15 4.97677 -0.00055 0.00034 -0.00007 0.00026 4.97703 R16 5.44286 -0.00031 -0.00143 -0.00045 -0.00188 5.44098 R17 4.77708 -0.00050 -0.00043 -0.00052 -0.00095 4.77613 R18 2.05509 0.00039 0.00004 -0.00004 0.00002 2.05510 R19 2.05310 0.00027 0.00009 -0.00003 0.00007 2.05316 R20 4.14843 -0.00157 0.00008 0.00000 0.00003 4.14846 R21 5.31497 -0.00077 -0.00126 -0.00051 -0.00179 5.31318 R22 4.94770 -0.00092 0.00059 -0.00021 0.00035 4.94806 R23 4.76197 -0.00079 0.00177 -0.00004 0.00171 4.76367 R24 6.28938 -0.00023 0.00091 0.00002 0.00093 6.29031 R25 4.94639 -0.00091 0.00203 -0.00017 0.00184 4.94823 R26 4.76417 -0.00081 0.00056 -0.00038 0.00016 4.76434 R27 5.45205 -0.00034 -0.00413 -0.00100 -0.00514 5.44691 R28 2.64005 0.00045 0.00006 -0.00011 -0.00004 2.64001 R29 2.05509 0.00040 0.00005 -0.00006 0.00001 2.05510 R30 2.05312 0.00026 0.00009 -0.00005 0.00005 2.05316 R31 2.63150 0.00031 0.00002 0.00000 0.00003 2.63154 R32 2.06114 0.00002 0.00006 0.00001 0.00006 2.06120 R33 2.05487 0.00024 0.00008 -0.00006 0.00003 2.05489 R34 2.05267 0.00018 0.00014 -0.00007 0.00008 2.05275 A1 2.09450 -0.00011 0.00009 0.00031 0.00040 2.09490 A2 2.08831 -0.00005 -0.00068 -0.00002 -0.00070 2.08761 A3 2.16801 0.00019 0.00070 -0.00008 0.00062 2.16863 A4 1.99994 -0.00002 0.00034 -0.00012 0.00023 2.00016 A5 2.25309 0.00024 0.00026 0.00000 0.00026 2.25335 A6 1.52569 0.00007 0.00017 -0.00007 0.00011 1.52579 A7 1.49522 0.00007 0.00037 0.00002 0.00040 1.49562 A8 1.40305 0.00010 -0.00030 -0.00030 -0.00059 1.40246 A9 2.07222 0.00025 -0.00057 -0.00028 -0.00084 2.07138 A10 0.80901 0.00018 0.00010 0.00007 0.00018 0.80919 A11 0.82014 0.00017 -0.00018 -0.00003 -0.00021 0.81993 A12 0.72352 0.00016 -0.00009 0.00002 -0.00007 0.72345 A13 2.13334 -0.00013 -0.00108 0.00014 -0.00094 2.13239 A14 2.05436 0.00003 0.00037 0.00001 0.00038 2.05474 A15 1.69686 0.00000 -0.00040 0.00022 -0.00018 1.69668 A16 1.88439 0.00000 -0.00106 0.00018 -0.00088 1.88351 A17 2.05372 0.00003 0.00038 -0.00009 0.00029 2.05401 A18 1.68891 -0.00012 -0.00071 0.00010 -0.00062 1.68830 A19 1.87706 -0.00013 -0.00074 0.00013 -0.00062 1.87644 A20 1.89199 0.00009 -0.00115 -0.00014 -0.00128 1.89071 A21 2.11090 0.00014 -0.00051 0.00002 -0.00049 2.11041 A22 1.50900 0.00001 -0.00124 -0.00017 -0.00140 1.50760 A23 1.50808 0.00004 0.00002 0.00010 0.00013 1.50821 A24 0.89718 0.00022 -0.00029 0.00008 -0.00021 0.89697 A25 1.00452 0.00020 -0.00080 0.00002 -0.00078 1.00375 A26 0.74916 0.00014 -0.00010 0.00008 -0.00002 0.74914 A27 0.74932 0.00011 -0.00037 0.00002 -0.00035 0.74897 A28 1.00219 0.00020 -0.00070 0.00010 -0.00060 1.00159 A29 0.93276 0.00014 -0.00129 0.00004 -0.00125 0.93151 A30 2.09086 -0.00017 0.00053 0.00003 0.00055 2.09141 A31 2.08379 -0.00009 -0.00110 0.00016 -0.00094 2.08285 A32 2.17763 0.00033 -0.00024 -0.00014 -0.00037 2.17726 A33 1.99701 -0.00005 -0.00001 0.00003 0.00002 1.99703 A34 2.25887 0.00034 0.00146 -0.00003 0.00143 2.26031 A35 1.52876 0.00011 -0.00017 -0.00015 -0.00031 1.52845 A36 1.49667 0.00009 0.00265 -0.00002 0.00263 1.49930 A37 1.41237 0.00016 0.00161 -0.00015 0.00147 1.41385 A38 2.08536 0.00040 0.00037 -0.00020 0.00017 2.08553 A39 0.81316 0.00025 0.00020 0.00006 0.00027 0.81343 A40 0.82309 0.00025 -0.00016 0.00004 -0.00011 0.82298 A41 0.72630 0.00025 -0.00009 0.00000 -0.00008 0.72622 A42 0.81334 0.00024 0.00006 0.00003 0.00009 0.81343 A43 0.82305 0.00024 -0.00024 0.00008 -0.00015 0.82290 A44 2.25981 0.00032 0.00046 -0.00006 0.00040 2.26021 A45 0.72630 0.00025 -0.00020 0.00003 -0.00015 0.72615 A46 2.17832 0.00031 -0.00086 -0.00020 -0.00106 2.17726 A47 1.52939 0.00010 -0.00086 -0.00017 -0.00102 1.52836 A48 1.41099 0.00018 0.00245 0.00005 0.00250 1.41349 A49 1.49766 0.00008 0.00168 -0.00007 0.00161 1.49927 A50 2.08385 0.00041 0.00118 0.00004 0.00123 2.08508 A51 2.09091 -0.00017 0.00037 0.00012 0.00048 2.09139 A52 2.08386 -0.00009 -0.00086 0.00004 -0.00082 2.08304 A53 1.99684 -0.00004 0.00023 0.00001 0.00024 1.99708 A54 0.89701 0.00022 -0.00009 0.00008 -0.00001 0.89700 A55 1.00176 0.00020 -0.00040 0.00016 -0.00024 1.00152 A56 1.68847 -0.00011 -0.00030 0.00015 -0.00016 1.68831 A57 1.89378 0.00003 -0.00214 -0.00019 -0.00233 1.89145 A58 0.74896 0.00012 -0.00007 0.00007 0.00000 0.74896 A59 0.74892 0.00014 0.00001 0.00013 0.00014 0.74906 A60 2.11384 0.00006 -0.00287 -0.00028 -0.00315 2.11069 A61 1.00400 0.00021 -0.00038 0.00009 -0.00028 1.00372 A62 0.93214 0.00015 -0.00093 0.00016 -0.00076 0.93138 A63 1.87619 -0.00011 -0.00001 0.00024 0.00022 1.87641 A64 1.51098 -0.00004 -0.00225 -0.00021 -0.00246 1.50852 A65 1.69629 0.00003 0.00035 0.00021 0.00056 1.69685 A66 1.89444 0.00002 -0.00319 -0.00037 -0.00356 1.89088 A67 1.88349 0.00004 -0.00013 0.00023 0.00010 1.88359 A68 1.51166 -0.00006 -0.00342 -0.00043 -0.00385 1.50780 A69 2.13311 -0.00012 -0.00079 0.00016 -0.00064 2.13247 A70 2.05393 0.00003 0.00004 -0.00008 -0.00004 2.05389 A71 2.05491 0.00002 0.00010 -0.00009 0.00002 2.05492 A72 0.68252 0.00009 -0.00005 0.00001 -0.00004 0.68248 A73 0.80909 0.00015 -0.00011 0.00009 -0.00002 0.80907 A74 0.82005 0.00016 -0.00026 0.00004 -0.00022 0.81984 A75 2.25382 0.00022 -0.00062 -0.00009 -0.00071 2.25310 A76 0.72334 0.00015 0.00011 0.00000 0.00011 0.72344 A77 0.81933 0.00012 0.00011 0.00011 0.00022 0.81955 A78 2.16880 0.00013 -0.00033 -0.00007 -0.00041 2.16839 A79 1.52608 0.00007 -0.00031 -0.00014 -0.00045 1.52563 A80 1.40074 0.00011 0.00157 -0.00001 0.00156 1.40231 A81 1.08074 0.00017 -0.00011 0.00004 -0.00007 1.08067 A82 1.49610 0.00006 -0.00041 -0.00016 -0.00057 1.49553 A83 2.06955 0.00026 0.00171 -0.00001 0.00170 2.07125 A84 1.61886 0.00002 -0.00048 -0.00027 -0.00075 1.61812 A85 2.34514 0.00019 -0.00017 -0.00003 -0.00020 2.34493 A86 1.11504 0.00008 0.00165 0.00001 0.00166 1.11670 A87 2.09500 -0.00007 -0.00006 0.00021 0.00014 2.09514 A88 2.08830 -0.00006 -0.00036 -0.00016 -0.00052 2.08778 A89 1.99989 -0.00002 0.00004 0.00006 0.00010 1.99999 D1 -3.11303 0.00006 -0.00026 -0.00010 -0.00036 -3.11338 D2 -0.28525 -0.00017 -0.00140 0.00014 -0.00126 -0.28652 D3 -2.29611 -0.00029 0.00008 0.00016 0.00024 -2.29587 D4 -1.95318 -0.00019 0.00052 0.00024 0.00075 -1.95242 D5 0.52004 0.00047 0.00021 -0.00047 -0.00025 0.51979 D6 -2.93538 0.00024 -0.00093 -0.00023 -0.00115 -2.93653 D7 1.33695 0.00012 0.00055 -0.00021 0.00035 1.33730 D8 1.67989 0.00022 0.00099 -0.00013 0.00086 1.68075 D9 -1.20618 0.00024 0.00067 0.00002 0.00070 -1.20548 D10 1.62159 0.00000 -0.00047 0.00026 -0.00021 1.62138 D11 -0.38927 -0.00011 0.00102 0.00028 0.00129 -0.38798 D12 -0.04634 -0.00002 0.00146 0.00035 0.00181 -0.04453 D13 2.55440 -0.00006 0.00088 0.00023 0.00110 2.55550 D14 3.00923 -0.00002 0.00139 0.00023 0.00161 3.01084 D15 2.15502 0.00000 -0.00080 -0.00001 -0.00082 2.15421 D16 -1.99538 -0.00001 -0.00166 -0.00010 -0.00175 -1.99713 D17 3.09912 -0.00002 0.00097 0.00022 0.00119 3.10031 D18 -2.72924 0.00003 0.00148 0.00022 0.00170 -2.72754 D19 2.69974 0.00005 -0.00071 -0.00002 -0.00073 2.69902 D20 -1.45066 0.00003 -0.00156 -0.00010 -0.00166 -1.45232 D21 2.08299 -0.00006 0.00105 0.00021 0.00127 2.08426 D22 2.53782 -0.00002 0.00156 0.00021 0.00178 2.53960 D23 1.68362 0.00000 -0.00063 -0.00003 -0.00065 1.68296 D24 -2.46678 -0.00001 -0.00148 -0.00011 -0.00159 -2.46837 D25 3.12382 0.00010 0.00213 0.00012 0.00226 3.12607 D26 -0.53466 -0.00056 0.00088 0.00061 0.00147 -0.53319 D27 1.20760 -0.00018 0.00209 0.00044 0.00252 1.21012 D28 0.29594 0.00034 0.00327 -0.00014 0.00315 0.29908 D29 2.92065 -0.00033 0.00202 0.00035 0.00236 2.92300 D30 -1.62028 0.00005 0.00323 0.00018 0.00341 -1.61687 D31 2.30055 0.00038 0.00274 0.00002 0.00277 2.30332 D32 -1.35793 -0.00028 0.00149 0.00051 0.00198 -1.35595 D33 0.38433 0.00010 0.00270 0.00034 0.00303 0.38737 D34 1.95844 0.00032 0.00303 0.00003 0.00306 1.96150 D35 -1.70004 -0.00034 0.00177 0.00051 0.00228 -1.69776 D36 0.04222 0.00004 0.00298 0.00034 0.00333 0.04555 D37 -2.69788 -0.00005 0.00184 0.00005 0.00189 -2.69600 D38 -1.68143 0.00006 0.00165 0.00004 0.00169 -1.67974 D39 -2.14825 0.00005 -0.00235 -0.00023 -0.00258 -2.15083 D40 1.44871 -0.00011 0.00203 -0.00002 0.00201 1.45072 D41 2.46517 -0.00001 0.00185 -0.00003 0.00182 2.46698 D42 1.99835 -0.00001 -0.00215 -0.00030 -0.00246 1.99589 D43 -3.10387 -0.00002 0.00260 0.00024 0.00283 -3.10104 D44 -2.08742 0.00009 0.00241 0.00023 0.00264 -2.08478 D45 -2.55424 0.00008 -0.00159 -0.00004 -0.00163 -2.55587 D46 2.72550 -0.00003 0.00251 0.00023 0.00274 2.72824 D47 -2.54123 0.00008 0.00232 0.00023 0.00255 -2.53868 D48 -3.00805 0.00007 -0.00168 -0.00005 -0.00172 -3.00977 D49 -2.42130 0.00000 -0.00072 -0.00007 -0.00079 -2.42208 D50 2.42021 -0.00001 0.00084 -0.00016 0.00068 2.42089 D51 -3.14131 -0.00001 -0.00138 -0.00033 -0.00171 3.14017 D52 3.13977 0.00000 0.00152 0.00024 0.00176 3.14153 D53 1.69810 -0.00001 0.00308 0.00014 0.00322 1.70132 D54 2.41977 -0.00001 0.00087 -0.00003 0.00084 2.42060 D55 -1.70123 0.00001 -0.00028 0.00022 -0.00006 -1.70130 D56 3.14028 -0.00001 0.00128 0.00012 0.00140 -3.14151 D57 -2.42124 0.00000 -0.00093 -0.00005 -0.00099 -2.42223 D58 2.69984 0.00006 -0.00073 -0.00008 -0.00081 2.69903 D59 1.68398 0.00000 -0.00109 -0.00001 -0.00109 1.68288 D60 2.15584 0.00003 -0.00134 -0.00017 -0.00150 2.15434 D61 3.09946 -0.00001 0.00069 0.00015 0.00085 3.10031 D62 2.08360 -0.00007 0.00034 0.00023 0.00056 2.08416 D63 2.55546 -0.00005 0.00009 0.00007 0.00016 2.55562 D64 -2.72883 0.00003 0.00114 0.00015 0.00129 -2.72754 D65 2.53849 -0.00003 0.00078 0.00022 0.00101 2.53950 D66 3.01035 0.00000 0.00053 0.00007 0.00060 3.01096 D67 0.95439 -0.00020 -0.00053 0.00017 -0.00037 0.95402 D68 -0.95379 0.00017 0.00013 -0.00029 -0.00016 -0.95396 D69 -2.55378 0.00008 -0.00215 0.00002 -0.00213 -2.55591 D70 -3.00744 0.00006 -0.00246 0.00004 -0.00243 -3.00987 D71 -2.14805 0.00006 -0.00263 -0.00016 -0.00280 -2.15084 D72 1.99733 0.00002 -0.00176 -0.00003 -0.00179 1.99554 D73 -3.10371 -0.00001 0.00239 0.00026 0.00265 -3.10106 D74 2.72582 -0.00003 0.00208 0.00027 0.00235 2.72817 D75 -2.69797 -0.00003 0.00191 0.00007 0.00198 -2.69599 D76 1.44741 -0.00008 0.00278 0.00021 0.00299 1.45039 D77 -2.08720 0.00009 0.00225 0.00021 0.00246 -2.08474 D78 -2.54085 0.00007 0.00194 0.00022 0.00216 -2.53869 D79 -1.68146 0.00007 0.00177 0.00002 0.00179 -1.67967 D80 2.46391 0.00002 0.00264 0.00016 0.00280 2.46671 D81 2.01249 0.00011 0.00288 0.00014 0.00302 2.01551 D82 -2.01255 -0.00011 -0.00302 -0.00004 -0.00306 -2.01561 D83 0.38389 0.00011 0.00324 0.00030 0.00354 0.38743 D84 0.04194 0.00004 0.00330 0.00032 0.00362 0.04556 D85 1.20632 -0.00013 0.00361 0.00040 0.00401 1.21033 D86 -1.62360 0.00014 0.00597 0.00046 0.00643 -1.61717 D87 2.30167 0.00036 0.00157 -0.00002 0.00156 2.30323 D88 1.95972 0.00030 0.00163 0.00000 0.00164 1.96136 D89 3.12410 0.00013 0.00194 0.00009 0.00203 3.12614 D90 0.29418 0.00039 0.00430 0.00015 0.00445 0.29864 D91 -1.35697 -0.00028 0.00110 0.00034 0.00143 -1.35555 D92 -1.69892 -0.00035 0.00116 0.00036 0.00151 -1.69741 D93 -0.53453 -0.00052 0.00146 0.00045 0.00189 -0.53264 D94 2.91873 -0.00025 0.00382 0.00050 0.00432 2.92305 D95 -0.38866 -0.00011 0.00054 0.00020 0.00074 -0.38792 D96 0.26436 -0.00002 0.00047 0.00014 0.00061 0.26497 D97 -2.29720 -0.00025 0.00133 0.00029 0.00162 -2.29558 D98 1.33489 0.00010 0.00221 0.00002 0.00223 1.33712 D99 -0.04582 -0.00001 0.00111 0.00027 0.00139 -0.04444 D100 0.60719 0.00008 0.00104 0.00021 0.00125 0.60844 D101 -1.95437 -0.00015 0.00191 0.00036 0.00226 -1.95210 D102 1.67772 0.00020 0.00278 0.00009 0.00288 1.68060 D103 -1.20480 0.00021 -0.00063 -0.00009 -0.00071 -1.20550 D104 -0.55178 0.00030 -0.00070 -0.00016 -0.00084 -0.55262 D105 -3.11334 0.00007 0.00017 0.00000 0.00017 -3.11317 D106 0.51875 0.00042 0.00104 -0.00027 0.00078 0.51953 D107 1.62496 -0.00005 -0.00300 -0.00014 -0.00314 1.62182 D108 2.27798 0.00003 -0.00307 -0.00021 -0.00328 2.27470 D109 -0.28358 -0.00020 -0.00221 -0.00006 -0.00227 -0.28585 D110 -2.93468 0.00015 -0.00133 -0.00033 -0.00165 -2.93633 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.006285 0.001800 NO RMS Displacement 0.001111 0.001200 YES Predicted change in Energy=-3.823231D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.471338 -0.776991 2.244944 2 6 0 -1.456146 -0.188212 1.455791 3 1 0 -0.741505 -1.533110 2.978246 4 1 0 0.431397 -0.220681 2.480591 5 6 0 -1.155714 0.762995 0.477698 6 1 0 -2.425058 -0.685800 1.398131 7 1 0 -1.953622 1.187740 -0.126969 8 1 0 -0.300467 1.418356 0.617381 9 6 0 -0.156086 -0.494802 -1.018260 10 6 0 0.835208 -1.090213 -0.234348 11 1 0 0.115975 0.257752 -1.754687 12 1 0 -1.052413 -1.058428 -1.261934 13 6 0 0.540115 -2.045330 0.735118 14 1 0 1.803856 -0.591970 -0.177855 15 1 0 1.336293 -2.467052 1.343964 16 1 0 -0.321358 -2.694093 0.604936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392577 0.000000 3 H 1.087400 2.153447 0.000000 4 H 1.086251 2.148043 1.829161 0.000000 5 C 2.441943 1.397040 3.420001 2.738270 0.000000 6 H 2.131297 1.090737 2.459481 3.089885 2.134815 7 H 3.418085 2.155425 4.302861 3.804121 1.087514 8 H 2.738194 2.149322 3.805174 2.587203 1.086488 9 C 3.290519 2.811598 4.170475 3.558404 2.195269 10 C 2.819939 2.986717 3.605959 2.879243 2.811612 11 H 4.172850 3.602446 5.132555 4.273871 2.618398 12 H 3.565817 2.882066 4.277981 4.112178 2.520828 13 C 2.216144 2.820162 2.633732 2.527418 3.290713 14 H 3.328768 3.668710 4.162402 3.014770 3.320352 15 H 2.633553 3.606013 2.803636 2.675246 4.170578 16 H 2.527330 2.879434 2.675259 3.194133 3.558623 6 7 8 9 10 6 H 0.000000 7 H 2.461368 0.000000 8 H 3.090457 1.827611 0.000000 9 C 3.320190 2.618489 2.521179 0.000000 10 C 3.668497 3.602523 2.882380 1.397031 0.000000 11 H 4.157812 2.792414 2.673412 1.087511 2.155397 12 H 3.016447 2.673124 3.198704 1.086487 2.149432 13 C 3.328687 4.173087 3.566168 2.441959 1.392549 14 H 4.514006 4.157956 3.016950 2.134735 1.090741 15 H 4.162157 5.132708 4.278235 3.420097 2.153565 16 H 3.014623 4.274178 4.112520 2.738423 2.148132 11 12 13 14 15 11 H 0.000000 12 H 1.827640 0.000000 13 C 3.418071 2.738310 0.000000 14 H 2.461172 3.090483 2.131389 0.000000 15 H 4.302949 3.805371 1.087402 2.459773 0.000000 16 H 3.804270 2.587479 1.086267 3.090019 1.829075 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.078248 1.220882 0.253501 2 6 0 1.463537 0.001175 -0.297079 3 1 0 1.384159 2.151709 -0.218111 4 1 0 0.895913 1.293829 1.321852 5 6 0 1.068597 -1.221042 0.252401 6 1 0 1.826610 0.000728 -1.325614 7 1 0 1.379869 -2.151150 -0.217383 8 1 0 0.899074 -1.293372 1.323142 9 6 0 -1.067834 -1.221630 -0.252443 10 6 0 -1.463483 0.000325 0.297087 11 1 0 -1.378493 -2.151920 0.217378 12 1 0 -0.897875 -1.293927 -1.323116 13 6 0 -1.079127 1.220303 -0.253474 14 1 0 -1.826841 -0.000558 1.325526 15 1 0 -1.385324 2.151024 0.218168 16 1 0 -0.896724 1.293552 -1.321808 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4755313 3.6005663 2.2830016 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4940698326 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.553958423 A.U. after 8 cycles Convg = 0.5322D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002213884 -0.002833940 -0.003327403 2 6 0.000064730 0.000007129 -0.000004915 3 1 0.000009607 0.000021783 0.000012561 4 1 0.000009655 -0.000008970 -0.000024029 5 6 0.003393857 -0.004262039 -0.005074538 6 1 0.000000410 0.000004738 -0.000028917 7 1 0.000005849 -0.000006282 0.000014642 8 1 0.000020438 -0.000012153 -0.000021869 9 6 -0.003414248 0.004294324 0.005089801 10 6 -0.000043796 -0.000036848 -0.000032442 11 1 0.000003001 -0.000019672 0.000002160 12 1 -0.000005583 0.000001108 0.000010263 13 6 -0.002234942 0.002805765 0.003408548 14 1 -0.000018466 0.000020269 0.000015611 15 1 0.000004851 -0.000010821 -0.000034664 16 1 -0.000009248 0.000035611 -0.000004806 ------------------------------------------------------------------- Cartesian Forces: Max 0.005089801 RMS 0.001825426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001567143 RMS 0.000265906 Search for a local minimum. Step number 17 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 9 10 11 12 13 14 15 16 17 DE= -1.07D-06 DEPred=-3.82D-08 R= 2.79D+01 SS= 1.41D+00 RLast= 2.58D-02 DXNew= 2.4000D+00 7.7511D-02 Trust test= 2.79D+01 RLast= 2.58D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00184 0.00575 0.00783 0.01409 0.01765 Eigenvalues --- 0.02031 0.02638 0.02983 0.03556 0.03948 Eigenvalues --- 0.04093 0.04250 0.04697 0.04777 0.05281 Eigenvalues --- 0.05344 0.05670 0.05872 0.06110 0.06449 Eigenvalues --- 0.06657 0.07301 0.09213 0.09336 0.09831 Eigenvalues --- 0.09961 0.24060 0.25506 0.26078 0.26321 Eigenvalues --- 0.26688 0.27606 0.28246 0.28892 0.30061 Eigenvalues --- 0.30997 0.32084 0.32273 0.33905 0.36636 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.38120240D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.69403 -1.79005 1.84575 -0.85804 0.10830 Iteration 1 RMS(Cart)= 0.00014365 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000098 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63159 0.00029 -0.00001 -0.00002 -0.00004 2.63155 R2 2.05489 0.00023 -0.00003 -0.00001 -0.00003 2.05486 R3 2.05272 0.00018 0.00000 -0.00002 -0.00001 2.05270 R4 5.32891 -0.00056 -0.00019 0.00009 -0.00010 5.32881 R5 4.18790 -0.00097 -0.00001 0.00000 -0.00001 4.18789 R6 4.97669 -0.00056 -0.00001 0.00009 0.00008 4.97677 R7 4.77596 -0.00051 0.00008 -0.00009 -0.00002 4.77595 R8 2.64002 0.00041 -0.00008 0.00001 -0.00006 2.63996 R9 2.06119 0.00008 0.00004 -0.00002 0.00002 2.06122 R10 5.31315 -0.00075 -0.00036 0.00001 -0.00035 5.31280 R11 5.64408 -0.00031 -0.00055 0.00006 -0.00049 5.64359 R12 5.44632 -0.00028 -0.00078 0.00012 -0.00067 5.44565 R13 5.32933 -0.00046 -0.00027 0.00003 -0.00024 5.32909 R14 5.44134 -0.00021 -0.00038 0.00001 -0.00036 5.44098 R15 4.97703 -0.00055 -0.00006 0.00010 0.00005 4.97708 R16 5.44098 -0.00029 -0.00064 0.00007 -0.00056 5.44042 R17 4.77613 -0.00051 -0.00024 -0.00013 -0.00037 4.77575 R18 2.05510 0.00039 -0.00002 -0.00001 -0.00003 2.05507 R19 2.05316 0.00027 0.00001 -0.00003 -0.00001 2.05315 R20 4.14846 -0.00157 -0.00003 0.00000 -0.00003 4.14842 R21 5.31318 -0.00077 -0.00040 0.00002 -0.00038 5.31280 R22 4.94806 -0.00093 0.00007 -0.00001 0.00006 4.94811 R23 4.76367 -0.00079 -0.00009 0.00008 -0.00002 4.76366 R24 6.29031 -0.00023 -0.00044 0.00005 -0.00039 6.28992 R25 4.94823 -0.00092 0.00004 -0.00002 0.00001 4.94824 R26 4.76434 -0.00081 -0.00018 -0.00008 -0.00026 4.76407 R27 5.44691 -0.00032 -0.00086 -0.00001 -0.00087 5.44604 R28 2.64001 0.00044 -0.00008 0.00001 -0.00006 2.63994 R29 2.05510 0.00039 -0.00003 -0.00001 -0.00004 2.05506 R30 2.05316 0.00026 -0.00001 -0.00001 -0.00002 2.05314 R31 2.63154 0.00031 0.00001 -0.00001 -0.00001 2.63153 R32 2.06120 0.00000 0.00002 -0.00001 0.00002 2.06122 R33 2.05489 0.00023 -0.00003 -0.00001 -0.00003 2.05486 R34 2.05275 0.00018 -0.00002 -0.00001 -0.00004 2.05271 A1 2.09490 -0.00011 0.00026 0.00000 0.00026 2.09516 A2 2.08761 -0.00003 -0.00022 0.00004 -0.00019 2.08742 A3 2.16863 0.00019 -0.00013 0.00001 -0.00012 2.16851 A4 2.00016 -0.00004 0.00009 -0.00005 0.00004 2.00021 A5 2.25335 0.00024 0.00001 0.00004 0.00006 2.25341 A6 1.52579 0.00008 -0.00010 0.00008 -0.00002 1.52577 A7 1.49562 0.00006 0.00014 0.00004 0.00018 1.49580 A8 1.40246 0.00010 -0.00001 -0.00009 -0.00010 1.40235 A9 2.07138 0.00025 -0.00011 -0.00007 -0.00018 2.07120 A10 0.80919 0.00018 0.00004 -0.00002 0.00002 0.80920 A11 0.81993 0.00018 -0.00005 -0.00002 -0.00006 0.81987 A12 0.72345 0.00015 0.00003 0.00000 0.00002 0.72347 A13 2.13239 -0.00013 -0.00001 0.00003 0.00002 2.13242 A14 2.05474 0.00003 0.00008 0.00003 0.00011 2.05485 A15 1.69668 0.00000 0.00014 0.00001 0.00016 1.69684 A16 1.88351 0.00000 0.00011 0.00000 0.00011 1.88362 A17 2.05401 0.00004 -0.00006 -0.00008 -0.00014 2.05388 A18 1.68830 -0.00012 0.00008 -0.00002 0.00006 1.68836 A19 1.87644 -0.00012 0.00006 -0.00002 0.00004 1.87648 A20 1.89071 0.00010 -0.00028 -0.00008 -0.00036 1.89035 A21 2.11041 0.00015 -0.00018 -0.00004 -0.00022 2.11019 A22 1.50760 0.00002 -0.00032 -0.00007 -0.00039 1.50721 A23 1.50821 0.00004 -0.00014 0.00002 -0.00012 1.50809 A24 0.89697 0.00022 0.00005 0.00000 0.00004 0.89702 A25 1.00375 0.00020 -0.00004 -0.00001 -0.00005 1.00369 A26 0.74914 0.00015 0.00005 0.00000 0.00005 0.74919 A27 0.74897 0.00011 0.00001 -0.00002 -0.00001 0.74897 A28 1.00159 0.00020 0.00001 0.00001 0.00003 1.00162 A29 0.93151 0.00015 -0.00011 0.00001 -0.00010 0.93141 A30 2.09141 -0.00017 0.00004 -0.00006 -0.00002 2.09140 A31 2.08285 -0.00007 -0.00006 0.00009 0.00003 2.08288 A32 2.17726 0.00033 -0.00015 0.00000 -0.00015 2.17711 A33 1.99703 -0.00006 0.00011 -0.00001 0.00010 1.99713 A34 2.26031 0.00033 0.00009 -0.00001 0.00009 2.26039 A35 1.52845 0.00010 -0.00004 0.00002 -0.00002 1.52842 A36 1.49930 0.00007 0.00018 -0.00003 0.00015 1.49945 A37 1.41385 0.00015 0.00005 -0.00006 -0.00001 1.41383 A38 2.08553 0.00039 -0.00005 -0.00006 -0.00010 2.08542 A39 0.81343 0.00025 0.00003 -0.00001 0.00002 0.81345 A40 0.82298 0.00025 0.00000 0.00001 0.00001 0.82299 A41 0.72622 0.00024 0.00003 -0.00002 0.00001 0.72623 A42 0.81343 0.00024 0.00002 -0.00001 0.00001 0.81344 A43 0.82290 0.00025 0.00002 0.00002 0.00005 0.82295 A44 2.26021 0.00031 0.00011 0.00000 0.00011 2.26032 A45 0.72615 0.00024 0.00004 0.00000 0.00003 0.72618 A46 2.17726 0.00031 -0.00017 0.00000 -0.00016 2.17710 A47 1.52836 0.00010 -0.00002 0.00002 0.00000 1.52836 A48 1.41349 0.00016 0.00012 0.00001 0.00013 1.41362 A49 1.49927 0.00006 0.00018 -0.00004 0.00014 1.49941 A50 2.08508 0.00041 0.00002 0.00004 0.00007 2.08515 A51 2.09139 -0.00017 0.00006 -0.00004 0.00002 2.09141 A52 2.08304 -0.00007 -0.00013 0.00006 -0.00008 2.08296 A53 1.99708 -0.00006 0.00014 -0.00004 0.00010 1.99718 A54 0.89700 0.00021 0.00003 0.00000 0.00003 0.89703 A55 1.00152 0.00020 0.00002 0.00003 0.00006 1.00158 A56 1.68831 -0.00011 0.00009 -0.00003 0.00006 1.68837 A57 1.89145 0.00004 -0.00030 -0.00004 -0.00035 1.89110 A58 0.74896 0.00012 0.00003 -0.00001 0.00002 0.74899 A59 0.74906 0.00014 0.00007 0.00001 0.00009 0.74915 A60 2.11069 0.00008 -0.00034 -0.00010 -0.00043 2.11026 A61 1.00372 0.00021 -0.00004 0.00001 -0.00002 1.00370 A62 0.93138 0.00016 -0.00009 0.00006 -0.00003 0.93135 A63 1.87641 -0.00011 0.00008 0.00000 0.00008 1.87649 A64 1.50852 -0.00002 -0.00034 -0.00004 -0.00037 1.50814 A65 1.69685 0.00003 0.00011 -0.00001 0.00010 1.69695 A66 1.89088 0.00004 -0.00039 -0.00011 -0.00050 1.89038 A67 1.88359 0.00004 0.00009 0.00001 0.00010 1.88368 A68 1.50780 -0.00004 -0.00044 -0.00011 -0.00055 1.50725 A69 2.13247 -0.00012 0.00002 -0.00001 0.00001 2.13248 A70 2.05389 0.00003 -0.00004 -0.00004 -0.00007 2.05382 A71 2.05492 0.00002 -0.00003 0.00000 -0.00003 2.05489 A72 0.68248 0.00009 0.00011 -0.00001 0.00010 0.68258 A73 0.80907 0.00015 0.00009 -0.00002 0.00007 0.80914 A74 0.81984 0.00016 -0.00001 0.00001 -0.00001 0.81983 A75 2.25310 0.00022 0.00004 0.00004 0.00009 2.25319 A76 0.72344 0.00015 0.00004 -0.00002 0.00002 0.72347 A77 0.81955 0.00012 0.00018 0.00000 0.00018 0.81973 A78 2.16839 0.00014 -0.00009 0.00003 -0.00005 2.16834 A79 1.52563 0.00007 -0.00008 0.00007 -0.00001 1.52562 A80 1.40231 0.00010 0.00020 -0.00005 0.00015 1.40246 A81 1.08067 0.00017 0.00008 0.00000 0.00008 1.08075 A82 1.49553 0.00006 0.00010 0.00001 0.00011 1.49564 A83 2.07125 0.00024 0.00011 -0.00004 0.00007 2.07133 A84 1.61812 0.00002 -0.00015 -0.00002 -0.00017 1.61794 A85 2.34493 0.00019 0.00009 0.00007 0.00017 2.34510 A86 1.11670 0.00007 -0.00010 0.00000 -0.00010 1.11660 A87 2.09514 -0.00007 0.00010 -0.00001 0.00009 2.09522 A88 2.08778 -0.00004 -0.00025 -0.00002 -0.00027 2.08751 A89 1.99999 -0.00003 0.00016 0.00000 0.00017 2.00016 D1 -3.11338 0.00006 -0.00021 -0.00002 -0.00022 -3.11361 D2 -0.28652 -0.00016 -0.00018 -0.00010 -0.00027 -0.28679 D3 -2.29587 -0.00029 0.00003 -0.00002 0.00001 -2.29586 D4 -1.95242 -0.00020 0.00011 -0.00002 0.00009 -1.95233 D5 0.51979 0.00047 -0.00051 0.00002 -0.00049 0.51930 D6 -2.93653 0.00025 -0.00048 -0.00006 -0.00054 -2.93707 D7 1.33730 0.00012 -0.00027 0.00001 -0.00026 1.33704 D8 1.68075 0.00022 -0.00019 0.00001 -0.00018 1.68057 D9 -1.20548 0.00024 -0.00023 0.00011 -0.00012 -1.20561 D10 1.62138 0.00001 -0.00020 0.00003 -0.00017 1.62121 D11 -0.38798 -0.00011 0.00001 0.00011 0.00011 -0.38786 D12 -0.04453 -0.00002 0.00009 0.00010 0.00019 -0.04433 D13 2.55550 -0.00006 0.00031 -0.00001 0.00030 2.55580 D14 3.01084 -0.00002 0.00037 -0.00003 0.00034 3.01118 D15 2.15421 0.00000 0.00014 -0.00005 0.00009 2.15430 D16 -1.99713 0.00000 0.00004 -0.00012 -0.00008 -1.99721 D17 3.10031 -0.00002 0.00003 0.00006 0.00009 3.10040 D18 -2.72754 0.00002 0.00009 0.00004 0.00013 -2.72741 D19 2.69902 0.00005 -0.00014 0.00002 -0.00012 2.69890 D20 -1.45232 0.00004 -0.00024 -0.00005 -0.00029 -1.45261 D21 2.08426 -0.00006 -0.00002 0.00005 0.00003 2.08429 D22 2.53960 -0.00002 0.00005 0.00003 0.00007 2.53967 D23 1.68296 0.00001 -0.00018 0.00001 -0.00017 1.68279 D24 -2.46837 0.00000 -0.00029 -0.00006 -0.00035 -2.46872 D25 3.12607 0.00009 0.00031 -0.00004 0.00028 3.12635 D26 -0.53319 -0.00057 0.00055 0.00001 0.00055 -0.53264 D27 1.21012 -0.00018 0.00047 -0.00001 0.00046 1.21058 D28 0.29908 0.00031 0.00026 0.00002 0.00028 0.29937 D29 2.92300 -0.00034 0.00050 0.00007 0.00056 2.92357 D30 -1.61687 0.00004 0.00042 0.00005 0.00047 -1.61640 D31 2.30332 0.00037 0.00014 0.00000 0.00015 2.30347 D32 -1.35595 -0.00028 0.00038 0.00005 0.00043 -1.35552 D33 0.38737 0.00010 0.00030 0.00003 0.00033 0.38770 D34 1.96150 0.00031 0.00010 0.00001 0.00012 1.96162 D35 -1.69776 -0.00034 0.00034 0.00006 0.00039 -1.69737 D36 0.04555 0.00004 0.00026 0.00004 0.00030 0.04585 D37 -2.69600 -0.00005 0.00022 -0.00005 0.00017 -2.69583 D38 -1.67974 0.00005 0.00025 -0.00006 0.00018 -1.67955 D39 -2.15083 0.00006 -0.00013 -0.00002 -0.00015 -2.15098 D40 1.45072 -0.00012 0.00017 -0.00006 0.00010 1.45083 D41 2.46698 -0.00002 0.00019 -0.00008 0.00012 2.46710 D42 1.99589 -0.00001 -0.00018 -0.00003 -0.00022 1.99567 D43 -3.10104 -0.00002 0.00023 0.00002 0.00025 -3.10079 D44 -2.08478 0.00008 0.00026 0.00001 0.00027 -2.08451 D45 -2.55587 0.00009 -0.00012 0.00005 -0.00007 -2.55594 D46 2.72824 -0.00003 0.00017 0.00002 0.00019 2.72844 D47 -2.53868 0.00008 0.00020 0.00001 0.00021 -2.53847 D48 -3.00977 0.00008 -0.00018 0.00005 -0.00013 -3.00990 D49 -2.42208 0.00002 -0.00025 -0.00003 -0.00028 -2.42237 D50 2.42089 -0.00002 0.00001 -0.00013 -0.00013 2.42076 D51 3.14017 0.00000 -0.00021 -0.00015 -0.00036 3.13981 D52 3.14153 0.00000 0.00006 0.00006 0.00012 -3.14153 D53 1.70132 -0.00003 0.00032 -0.00004 0.00028 1.70160 D54 2.42060 -0.00002 0.00010 -0.00006 0.00004 2.42064 D55 -1.70130 0.00002 -0.00019 0.00009 -0.00009 -1.70139 D56 -3.14151 -0.00001 0.00007 -0.00001 0.00006 -3.14145 D57 -2.42223 0.00000 -0.00015 -0.00003 -0.00018 -2.42240 D58 2.69903 0.00006 -0.00024 0.00004 -0.00020 2.69883 D59 1.68288 0.00001 -0.00026 0.00006 -0.00020 1.68268 D60 2.15434 0.00003 -0.00009 -0.00003 -0.00012 2.15423 D61 3.10031 -0.00001 -0.00006 0.00008 0.00002 3.10033 D62 2.08416 -0.00006 -0.00008 0.00009 0.00002 2.08418 D63 2.55562 -0.00005 0.00010 0.00000 0.00010 2.55572 D64 -2.72754 0.00003 0.00000 0.00006 0.00006 -2.72748 D65 2.53950 -0.00002 -0.00002 0.00008 0.00006 2.53955 D66 3.01096 0.00000 0.00016 -0.00001 0.00014 3.01110 D67 0.95402 -0.00019 -0.00014 0.00006 -0.00008 0.95394 D68 -0.95396 0.00016 0.00011 -0.00010 0.00001 -0.95395 D69 -2.55591 0.00008 -0.00013 0.00009 -0.00003 -2.55595 D70 -3.00987 0.00007 -0.00020 0.00011 -0.00009 -3.00995 D71 -2.15084 0.00006 -0.00016 0.00002 -0.00014 -2.15098 D72 1.99554 0.00001 -0.00004 0.00006 0.00003 1.99557 D73 -3.10106 -0.00002 0.00022 0.00004 0.00026 -3.10080 D74 2.72817 -0.00003 0.00015 0.00006 0.00021 2.72838 D75 -2.69599 -0.00004 0.00018 -0.00002 0.00016 -2.69583 D76 1.45039 -0.00009 0.00031 0.00002 0.00032 1.45071 D77 -2.08474 0.00008 0.00024 0.00002 0.00026 -2.08448 D78 -2.53869 0.00007 0.00017 0.00004 0.00021 -2.53848 D79 -1.67967 0.00006 0.00020 -0.00005 0.00016 -1.67951 D80 2.46671 0.00001 0.00033 -0.00001 0.00032 2.46703 D81 2.01551 0.00010 0.00031 -0.00003 0.00028 2.01579 D82 -2.01561 -0.00009 -0.00024 0.00004 -0.00020 -2.01581 D83 0.38743 0.00011 0.00026 0.00003 0.00029 0.38772 D84 0.04556 0.00004 0.00020 0.00006 0.00027 0.04582 D85 1.21033 -0.00014 0.00039 -0.00003 0.00036 1.21070 D86 -1.61717 0.00011 0.00058 0.00012 0.00069 -1.61647 D87 2.30323 0.00036 0.00014 0.00003 0.00017 2.30339 D88 1.96136 0.00030 0.00008 0.00006 0.00014 1.96150 D89 3.12614 0.00011 0.00027 -0.00003 0.00024 3.12637 D90 0.29864 0.00037 0.00046 0.00011 0.00057 0.29921 D91 -1.35555 -0.00028 0.00032 -0.00003 0.00028 -1.35526 D92 -1.69741 -0.00035 0.00026 -0.00001 0.00026 -1.69716 D93 -0.53264 -0.00053 0.00045 -0.00009 0.00036 -0.53228 D94 2.92305 -0.00028 0.00064 0.00005 0.00069 2.92373 D95 -0.38792 -0.00010 -0.00004 0.00009 0.00005 -0.38787 D96 0.26497 -0.00002 0.00013 0.00004 0.00017 0.26513 D97 -2.29558 -0.00026 0.00006 -0.00004 0.00002 -2.29556 D98 1.33712 0.00009 -0.00002 0.00003 0.00001 1.33713 D99 -0.04444 -0.00001 0.00004 0.00007 0.00011 -0.04432 D100 0.60844 0.00007 0.00021 0.00002 0.00024 0.60868 D101 -1.95210 -0.00016 0.00014 -0.00005 0.00009 -1.95201 D102 1.68060 0.00019 0.00006 0.00001 0.00008 1.68068 D103 -1.20550 0.00022 -0.00027 0.00010 -0.00016 -1.20567 D104 -0.55262 0.00030 -0.00009 0.00005 -0.00004 -0.55266 D105 -3.11317 0.00007 -0.00016 -0.00002 -0.00019 -3.11336 D106 0.51953 0.00041 -0.00024 0.00004 -0.00020 0.51933 D107 1.62182 -0.00003 -0.00045 -0.00005 -0.00050 1.62132 D108 2.27470 0.00005 -0.00028 -0.00010 -0.00038 2.27432 D109 -0.28585 -0.00018 -0.00035 -0.00017 -0.00052 -0.28637 D110 -2.93633 0.00016 -0.00043 -0.00011 -0.00054 -2.93687 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000883 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-3.435744D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3926 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.0874 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.0863 -DE/DX = 0.0002 ! ! R4 R(1,10) 2.8199 -DE/DX = -0.0006 ! ! R5 R(1,13) 2.2161 -DE/DX = -0.001 ! ! R6 R(1,15) 2.6336 -DE/DX = -0.0006 ! ! R7 R(1,16) 2.5273 -DE/DX = -0.0005 ! ! R8 R(2,5) 1.397 -DE/DX = 0.0004 ! ! R9 R(2,6) 1.0907 -DE/DX = 0.0001 ! ! R10 R(2,9) 2.8116 -DE/DX = -0.0007 ! ! R11 R(2,10) 2.9867 -DE/DX = -0.0003 ! ! R12 R(2,12) 2.8821 -DE/DX = -0.0003 ! ! R13 R(2,13) 2.8202 -DE/DX = -0.0005 ! ! R14 R(2,16) 2.8794 -DE/DX = -0.0002 ! ! R15 R(3,13) 2.6337 -DE/DX = -0.0005 ! ! R16 R(4,10) 2.8792 -DE/DX = -0.0003 ! ! R17 R(4,13) 2.5274 -DE/DX = -0.0005 ! ! R18 R(5,7) 1.0875 -DE/DX = 0.0004 ! ! R19 R(5,8) 1.0865 -DE/DX = 0.0003 ! ! R20 R(5,9) 2.1953 -DE/DX = -0.0016 ! ! R21 R(5,10) 2.8116 -DE/DX = -0.0008 ! ! R22 R(5,11) 2.6184 -DE/DX = -0.0009 ! ! R23 R(5,12) 2.5208 -DE/DX = -0.0008 ! ! R24 R(6,13) 3.3287 -DE/DX = -0.0002 ! ! R25 R(7,9) 2.6185 -DE/DX = -0.0009 ! ! R26 R(8,9) 2.5212 -DE/DX = -0.0008 ! ! R27 R(8,10) 2.8824 -DE/DX = -0.0003 ! ! R28 R(9,10) 1.397 -DE/DX = 0.0004 ! ! R29 R(9,11) 1.0875 -DE/DX = 0.0004 ! ! R30 R(9,12) 1.0865 -DE/DX = 0.0003 ! ! R31 R(10,13) 1.3925 -DE/DX = 0.0003 ! ! R32 R(10,14) 1.0907 -DE/DX = 0.0 ! ! R33 R(13,15) 1.0874 -DE/DX = 0.0002 ! ! R34 R(13,16) 1.0863 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 120.0292 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 119.6113 -DE/DX = 0.0 ! ! A3 A(2,1,15) 124.2536 -DE/DX = 0.0002 ! ! A4 A(3,1,4) 114.601 -DE/DX = 0.0 ! ! A5 A(3,1,10) 129.1077 -DE/DX = 0.0002 ! ! A6 A(3,1,15) 87.4215 -DE/DX = 0.0001 ! ! A7 A(3,1,16) 85.6926 -DE/DX = 0.0001 ! ! A8 A(4,1,15) 80.3548 -DE/DX = 0.0001 ! ! A9 A(4,1,16) 118.6812 -DE/DX = 0.0002 ! ! A10 A(10,1,15) 46.3629 -DE/DX = 0.0002 ! ! A11 A(10,1,16) 46.9786 -DE/DX = 0.0002 ! ! A12 A(15,1,16) 41.4506 -DE/DX = 0.0002 ! ! A13 A(1,2,5) 122.1772 -DE/DX = -0.0001 ! ! A14 A(1,2,6) 117.7281 -DE/DX = 0.0 ! ! A15 A(1,2,9) 97.2126 -DE/DX = 0.0 ! ! A16 A(1,2,12) 107.9174 -DE/DX = 0.0 ! ! A17 A(5,2,6) 117.6863 -DE/DX = 0.0 ! ! A18 A(5,2,13) 96.7324 -DE/DX = -0.0001 ! ! A19 A(5,2,16) 107.5123 -DE/DX = -0.0001 ! ! A20 A(6,2,9) 108.3297 -DE/DX = 0.0001 ! ! A21 A(6,2,10) 120.9178 -DE/DX = 0.0001 ! ! A22 A(6,2,12) 86.3791 -DE/DX = 0.0 ! ! A23 A(6,2,16) 86.4139 -DE/DX = 0.0 ! ! A24 A(9,2,13) 51.3928 -DE/DX = 0.0002 ! ! A25 A(9,2,16) 57.5104 -DE/DX = 0.0002 ! ! A26 A(10,2,12) 42.9225 -DE/DX = 0.0001 ! ! A27 A(10,2,16) 42.9131 -DE/DX = 0.0001 ! ! A28 A(12,2,13) 57.3869 -DE/DX = 0.0002 ! ! A29 A(12,2,16) 53.3717 -DE/DX = 0.0001 ! ! A30 A(2,5,7) 119.8292 -DE/DX = -0.0002 ! ! A31 A(2,5,8) 119.3384 -DE/DX = -0.0001 ! ! A32 A(2,5,11) 124.748 -DE/DX = 0.0003 ! ! A33 A(7,5,8) 114.4212 -DE/DX = -0.0001 ! ! A34 A(7,5,10) 129.506 -DE/DX = 0.0003 ! ! A35 A(7,5,11) 87.5735 -DE/DX = 0.0001 ! ! A36 A(7,5,12) 85.9036 -DE/DX = 0.0001 ! ! A37 A(8,5,11) 81.0075 -DE/DX = 0.0002 ! ! A38 A(8,5,12) 119.4919 -DE/DX = 0.0004 ! ! A39 A(10,5,11) 46.6061 -DE/DX = 0.0003 ! ! A40 A(10,5,12) 47.1533 -DE/DX = 0.0003 ! ! A41 A(11,5,12) 41.6092 -DE/DX = 0.0002 ! ! A42 A(2,9,7) 46.6062 -DE/DX = 0.0002 ! ! A43 A(2,9,8) 47.1485 -DE/DX = 0.0002 ! ! A44 A(2,9,11) 129.5006 -DE/DX = 0.0003 ! ! A45 A(7,9,8) 41.6051 -DE/DX = 0.0002 ! ! A46 A(7,9,10) 124.7478 -DE/DX = 0.0003 ! ! A47 A(7,9,11) 87.5688 -DE/DX = 0.0001 ! ! A48 A(7,9,12) 80.9872 -DE/DX = 0.0002 ! ! A49 A(8,9,11) 85.9018 -DE/DX = 0.0001 ! ! A50 A(8,9,12) 119.4662 -DE/DX = 0.0004 ! ! A51 A(10,9,11) 119.8276 -DE/DX = -0.0002 ! ! A52 A(10,9,12) 119.3495 -DE/DX = -0.0001 ! ! A53 A(11,9,12) 114.4243 -DE/DX = -0.0001 ! ! A54 A(1,10,5) 51.3945 -DE/DX = 0.0002 ! ! A55 A(1,10,8) 57.383 -DE/DX = 0.0002 ! ! A56 A(1,10,9) 96.733 -DE/DX = -0.0001 ! ! A57 A(1,10,14) 108.3721 -DE/DX = 0.0 ! ! A58 A(2,10,4) 42.9125 -DE/DX = 0.0001 ! ! A59 A(2,10,8) 42.9181 -DE/DX = 0.0001 ! ! A60 A(2,10,14) 120.9336 -DE/DX = 0.0001 ! ! A61 A(4,10,5) 57.509 -DE/DX = 0.0002 ! ! A62 A(4,10,8) 53.3643 -DE/DX = 0.0002 ! ! A63 A(4,10,9) 107.5104 -DE/DX = -0.0001 ! ! A64 A(4,10,14) 86.4317 -DE/DX = 0.0 ! ! A65 A(5,10,13) 97.2221 -DE/DX = 0.0 ! ! A66 A(5,10,14) 108.3393 -DE/DX = 0.0 ! ! A67 A(8,10,13) 107.9216 -DE/DX = 0.0 ! ! A68 A(8,10,14) 86.3906 -DE/DX = 0.0 ! ! A69 A(9,10,13) 122.1813 -DE/DX = -0.0001 ! ! A70 A(9,10,14) 117.6794 -DE/DX = 0.0 ! ! A71 A(13,10,14) 117.7384 -DE/DX = 0.0 ! ! A72 A(1,13,6) 39.1033 -DE/DX = 0.0001 ! ! A73 A(2,13,3) 46.3565 -DE/DX = 0.0002 ! ! A74 A(2,13,4) 46.9732 -DE/DX = 0.0002 ! ! A75 A(2,13,15) 129.0934 -DE/DX = 0.0002 ! ! A76 A(3,13,4) 41.4503 -DE/DX = 0.0001 ! ! A77 A(3,13,6) 46.9568 -DE/DX = 0.0001 ! ! A78 A(3,13,10) 124.2398 -DE/DX = 0.0001 ! ! A79 A(3,13,15) 87.4122 -DE/DX = 0.0001 ! ! A80 A(3,13,16) 80.3463 -DE/DX = 0.0001 ! ! A81 A(4,13,6) 61.9178 -DE/DX = 0.0002 ! ! A82 A(4,13,15) 85.6873 -DE/DX = 0.0001 ! ! A83 A(4,13,16) 118.674 -DE/DX = 0.0002 ! ! A84 A(6,13,10) 92.7112 -DE/DX = 0.0 ! ! A85 A(6,13,15) 134.3548 -DE/DX = 0.0002 ! ! A86 A(6,13,16) 63.9822 -DE/DX = 0.0001 ! ! A87 A(10,13,15) 120.0425 -DE/DX = -0.0001 ! ! A88 A(10,13,16) 119.6208 -DE/DX = 0.0 ! ! A89 A(15,13,16) 114.5912 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -178.3836 -DE/DX = 0.0001 ! ! D2 D(3,1,2,6) -16.4161 -DE/DX = -0.0002 ! ! D3 D(3,1,2,9) -131.5439 -DE/DX = -0.0003 ! ! D4 D(3,1,2,12) -111.8656 -DE/DX = -0.0002 ! ! D5 D(4,1,2,5) 29.7818 -DE/DX = 0.0005 ! ! D6 D(4,1,2,6) -168.2507 -DE/DX = 0.0003 ! ! D7 D(4,1,2,9) 76.6215 -DE/DX = 0.0001 ! ! D8 D(4,1,2,12) 96.2998 -DE/DX = 0.0002 ! ! D9 D(15,1,2,5) -69.0691 -DE/DX = 0.0002 ! ! D10 D(15,1,2,6) 92.8983 -DE/DX = 0.0 ! ! D11 D(15,1,2,9) -22.2294 -DE/DX = -0.0001 ! ! D12 D(15,1,2,12) -2.5512 -DE/DX = 0.0 ! ! D13 D(3,1,10,5) 146.4194 -DE/DX = -0.0001 ! ! D14 D(3,1,10,8) 172.5084 -DE/DX = 0.0 ! ! D15 D(3,1,10,9) 123.427 -DE/DX = 0.0 ! ! D16 D(3,1,10,14) -114.4269 -DE/DX = 0.0 ! ! D17 D(15,1,10,5) 177.6346 -DE/DX = 0.0 ! ! D18 D(15,1,10,8) -156.2764 -DE/DX = 0.0 ! ! D19 D(15,1,10,9) 154.6422 -DE/DX = 0.0 ! ! D20 D(15,1,10,14) -83.2117 -DE/DX = 0.0 ! ! D21 D(16,1,10,5) 119.4192 -DE/DX = -0.0001 ! ! D22 D(16,1,10,8) 145.5081 -DE/DX = 0.0 ! ! D23 D(16,1,10,9) 96.4268 -DE/DX = 0.0 ! ! D24 D(16,1,10,14) -141.4272 -DE/DX = 0.0 ! ! D25 D(1,2,5,7) 179.1109 -DE/DX = 0.0001 ! ! D26 D(1,2,5,8) -30.5496 -DE/DX = -0.0006 ! ! D27 D(1,2,5,11) 69.335 -DE/DX = -0.0002 ! ! D28 D(6,2,5,7) 17.1362 -DE/DX = 0.0003 ! ! D29 D(6,2,5,8) 167.4758 -DE/DX = -0.0003 ! ! D30 D(6,2,5,11) -92.6397 -DE/DX = 0.0 ! ! D31 D(13,2,5,7) 131.9705 -DE/DX = 0.0004 ! ! D32 D(13,2,5,8) -77.69 -DE/DX = -0.0003 ! ! D33 D(13,2,5,11) 22.1946 -DE/DX = 0.0001 ! ! D34 D(16,2,5,7) 112.3858 -DE/DX = 0.0003 ! ! D35 D(16,2,5,8) -97.2746 -DE/DX = -0.0003 ! ! D36 D(16,2,5,11) 2.6099 -DE/DX = 0.0 ! ! D37 D(1,2,9,7) -154.4692 -DE/DX = -0.0001 ! ! D38 D(1,2,9,8) -96.2418 -DE/DX = 0.0001 ! ! D39 D(1,2,9,11) -123.2334 -DE/DX = 0.0001 ! ! D40 D(6,2,9,7) 83.1204 -DE/DX = -0.0001 ! ! D41 D(6,2,9,8) 141.3477 -DE/DX = 0.0 ! ! D42 D(6,2,9,11) 114.3561 -DE/DX = 0.0 ! ! D43 D(13,2,9,7) -177.6763 -DE/DX = 0.0 ! ! D44 D(13,2,9,8) -119.4489 -DE/DX = 0.0001 ! ! D45 D(13,2,9,11) -146.4405 -DE/DX = 0.0001 ! ! D46 D(16,2,9,7) 156.3169 -DE/DX = 0.0 ! ! D47 D(16,2,9,8) -145.4558 -DE/DX = 0.0001 ! ! D48 D(16,2,9,11) -172.4474 -DE/DX = 0.0001 ! ! D49 D(6,2,10,4) -138.7752 -DE/DX = 0.0 ! ! D50 D(6,2,10,8) 138.7067 -DE/DX = 0.0 ! ! D51 D(6,2,10,14) 179.9185 -DE/DX = 0.0 ! ! D52 D(12,2,10,4) -180.0034 -DE/DX = 0.0 ! ! D53 D(12,2,10,8) 97.4785 -DE/DX = 0.0 ! ! D54 D(12,2,10,14) 138.6903 -DE/DX = 0.0 ! ! D55 D(16,2,10,4) -97.4771 -DE/DX = 0.0 ! ! D56 D(16,2,10,8) -179.9952 -DE/DX = 0.0 ! ! D57 D(16,2,10,14) -138.7834 -DE/DX = 0.0 ! ! D58 D(5,2,13,3) 154.6432 -DE/DX = 0.0001 ! ! D59 D(5,2,13,4) 96.422 -DE/DX = 0.0 ! ! D60 D(5,2,13,15) 123.4347 -DE/DX = 0.0 ! ! D61 D(9,2,13,3) 177.6347 -DE/DX = 0.0 ! ! D62 D(9,2,13,4) 119.4136 -DE/DX = -0.0001 ! ! D63 D(9,2,13,15) 146.4263 -DE/DX = 0.0 ! ! D64 D(12,2,13,3) -156.2764 -DE/DX = 0.0 ! ! D65 D(12,2,13,4) 145.5024 -DE/DX = 0.0 ! ! D66 D(12,2,13,15) 172.5151 -DE/DX = 0.0 ! ! D67 D(13,2,16,1) 54.6611 -DE/DX = -0.0002 ! ! D68 D(1,4,10,13) -54.6577 -DE/DX = 0.0002 ! ! D69 D(7,5,10,1) -146.4431 -DE/DX = 0.0001 ! ! D70 D(7,5,10,4) -172.4526 -DE/DX = 0.0001 ! ! D71 D(7,5,10,13) -123.2343 -DE/DX = 0.0001 ! ! D72 D(7,5,10,14) 114.3358 -DE/DX = 0.0 ! ! D73 D(11,5,10,1) -177.6776 -DE/DX = 0.0 ! ! D74 D(11,5,10,4) 156.3129 -DE/DX = 0.0 ! ! D75 D(11,5,10,13) -154.4688 -DE/DX = 0.0 ! ! D76 D(11,5,10,14) 83.1013 -DE/DX = -0.0001 ! ! D77 D(12,5,10,1) -119.4467 -DE/DX = 0.0001 ! ! D78 D(12,5,10,4) -145.4562 -DE/DX = 0.0001 ! ! D79 D(12,5,10,13) -96.2379 -DE/DX = 0.0001 ! ! D80 D(12,5,10,14) 141.3322 -DE/DX = 0.0 ! ! D81 D(9,5,12,2) 115.4801 -DE/DX = 0.0001 ! ! D82 D(5,8,9,10) -115.486 -DE/DX = -0.0001 ! ! D83 D(7,9,10,1) 22.1979 -DE/DX = 0.0001 ! ! D84 D(7,9,10,4) 2.6104 -DE/DX = 0.0 ! ! D85 D(7,9,10,13) 69.347 -DE/DX = -0.0001 ! ! D86 D(7,9,10,14) -92.6567 -DE/DX = 0.0001 ! ! D87 D(11,9,10,1) 131.9653 -DE/DX = 0.0004 ! ! D88 D(11,9,10,4) 112.3777 -DE/DX = 0.0003 ! ! D89 D(11,9,10,13) 179.1144 -DE/DX = 0.0001 ! ! D90 D(11,9,10,14) 17.1106 -DE/DX = 0.0004 ! ! D91 D(12,9,10,1) -77.6671 -DE/DX = -0.0003 ! ! D92 D(12,9,10,4) -97.2546 -DE/DX = -0.0003 ! ! D93 D(12,9,10,13) -30.518 -DE/DX = -0.0005 ! ! D94 D(12,9,10,14) 167.4782 -DE/DX = -0.0003 ! ! D95 D(5,10,13,3) -22.2259 -DE/DX = -0.0001 ! ! D96 D(5,10,13,6) 15.1814 -DE/DX = 0.0 ! ! D97 D(5,10,13,15) -131.5271 -DE/DX = -0.0003 ! ! D98 D(5,10,13,16) 76.6113 -DE/DX = 0.0001 ! ! D99 D(8,10,13,3) -2.546 -DE/DX = 0.0 ! ! D100 D(8,10,13,6) 34.8613 -DE/DX = 0.0001 ! ! D101 D(8,10,13,15) -111.8472 -DE/DX = -0.0002 ! ! D102 D(8,10,13,16) 96.2912 -DE/DX = 0.0002 ! ! D103 D(9,10,13,3) -69.0703 -DE/DX = 0.0002 ! ! D104 D(9,10,13,6) -31.663 -DE/DX = 0.0003 ! ! D105 D(9,10,13,15) -178.3715 -DE/DX = 0.0001 ! ! D106 D(9,10,13,16) 29.7669 -DE/DX = 0.0004 ! ! D107 D(14,10,13,3) 92.9234 -DE/DX = 0.0 ! ! D108 D(14,10,13,6) 130.3307 -DE/DX = 0.0 ! ! D109 D(14,10,13,15) -16.3778 -DE/DX = -0.0002 ! ! D110 D(14,10,13,16) -168.2394 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.471338 -0.776991 2.244944 2 6 0 -1.456146 -0.188212 1.455791 3 1 0 -0.741505 -1.533110 2.978246 4 1 0 0.431397 -0.220681 2.480591 5 6 0 -1.155714 0.762995 0.477698 6 1 0 -2.425058 -0.685800 1.398131 7 1 0 -1.953622 1.187740 -0.126969 8 1 0 -0.300467 1.418356 0.617381 9 6 0 -0.156086 -0.494802 -1.018260 10 6 0 0.835208 -1.090213 -0.234348 11 1 0 0.115975 0.257752 -1.754687 12 1 0 -1.052413 -1.058428 -1.261934 13 6 0 0.540115 -2.045330 0.735118 14 1 0 1.803856 -0.591970 -0.177855 15 1 0 1.336293 -2.467052 1.343964 16 1 0 -0.321358 -2.694093 0.604936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392577 0.000000 3 H 1.087400 2.153447 0.000000 4 H 1.086251 2.148043 1.829161 0.000000 5 C 2.441943 1.397040 3.420001 2.738270 0.000000 6 H 2.131297 1.090737 2.459481 3.089885 2.134815 7 H 3.418085 2.155425 4.302861 3.804121 1.087514 8 H 2.738194 2.149322 3.805174 2.587203 1.086488 9 C 3.290519 2.811598 4.170475 3.558404 2.195269 10 C 2.819939 2.986717 3.605959 2.879243 2.811612 11 H 4.172850 3.602446 5.132555 4.273871 2.618398 12 H 3.565817 2.882066 4.277981 4.112178 2.520828 13 C 2.216144 2.820162 2.633732 2.527418 3.290713 14 H 3.328768 3.668710 4.162402 3.014770 3.320352 15 H 2.633553 3.606013 2.803636 2.675246 4.170578 16 H 2.527330 2.879434 2.675259 3.194133 3.558623 6 7 8 9 10 6 H 0.000000 7 H 2.461368 0.000000 8 H 3.090457 1.827611 0.000000 9 C 3.320190 2.618489 2.521179 0.000000 10 C 3.668497 3.602523 2.882380 1.397031 0.000000 11 H 4.157812 2.792414 2.673412 1.087511 2.155397 12 H 3.016447 2.673124 3.198704 1.086487 2.149432 13 C 3.328687 4.173087 3.566168 2.441959 1.392549 14 H 4.514006 4.157956 3.016950 2.134735 1.090741 15 H 4.162157 5.132708 4.278235 3.420097 2.153565 16 H 3.014623 4.274178 4.112520 2.738423 2.148132 11 12 13 14 15 11 H 0.000000 12 H 1.827640 0.000000 13 C 3.418071 2.738310 0.000000 14 H 2.461172 3.090483 2.131389 0.000000 15 H 4.302949 3.805371 1.087402 2.459773 0.000000 16 H 3.804270 2.587479 1.086267 3.090019 1.829075 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.078248 1.220882 0.253501 2 6 0 1.463537 0.001175 -0.297079 3 1 0 1.384159 2.151709 -0.218111 4 1 0 0.895913 1.293829 1.321852 5 6 0 1.068597 -1.221042 0.252401 6 1 0 1.826610 0.000728 -1.325614 7 1 0 1.379869 -2.151150 -0.217383 8 1 0 0.899074 -1.293372 1.323142 9 6 0 -1.067834 -1.221630 -0.252443 10 6 0 -1.463483 0.000325 0.297087 11 1 0 -1.378493 -2.151920 0.217378 12 1 0 -0.897875 -1.293927 -1.323116 13 6 0 -1.079127 1.220303 -0.253474 14 1 0 -1.826841 -0.000558 1.325526 15 1 0 -1.385324 2.151024 0.218168 16 1 0 -0.896724 1.293552 -1.321808 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4755313 3.6005663 2.2830016 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18569 -10.18568 -10.18483 -10.18482 -10.17329 Alpha occ. eigenvalues -- -10.17328 -0.79598 -0.75680 -0.68431 -0.63811 Alpha occ. eigenvalues -- -0.55029 -0.54201 -0.46849 -0.45571 -0.42884 Alpha occ. eigenvalues -- -0.40824 -0.37292 -0.35848 -0.35433 -0.34979 Alpha occ. eigenvalues -- -0.33804 -0.22781 -0.21591 Alpha virt. eigenvalues -- 0.00953 0.01447 0.10826 0.11177 0.12446 Alpha virt. eigenvalues -- 0.13315 0.14859 0.15321 0.18943 0.19016 Alpha virt. eigenvalues -- 0.20030 0.20117 0.22324 0.31426 0.31661 Alpha virt. eigenvalues -- 0.36390 0.36856 0.50292 0.50373 0.51053 Alpha virt. eigenvalues -- 0.51819 0.56344 0.57592 0.60629 0.63915 Alpha virt. eigenvalues -- 0.64764 0.65960 0.66513 0.68519 0.72016 Alpha virt. eigenvalues -- 0.78969 0.82013 0.82598 0.84997 0.86433 Alpha virt. eigenvalues -- 0.86645 0.87568 0.90034 0.93218 0.95014 Alpha virt. eigenvalues -- 0.96219 0.97101 0.97644 1.09066 1.09792 Alpha virt. eigenvalues -- 1.16475 1.18871 1.20231 1.35496 1.36806 Alpha virt. eigenvalues -- 1.40278 1.50841 1.54039 1.57522 1.70381 Alpha virt. eigenvalues -- 1.72264 1.76425 1.77874 1.79652 1.87679 Alpha virt. eigenvalues -- 1.99266 1.99531 2.03322 2.03552 2.05620 Alpha virt. eigenvalues -- 2.06678 2.14672 2.22086 2.25407 2.27407 Alpha virt. eigenvalues -- 2.27576 2.29145 2.31501 2.50793 2.54368 Alpha virt. eigenvalues -- 2.56400 2.56525 2.75908 2.81092 2.86438 Alpha virt. eigenvalues -- 2.89077 4.15159 4.25574 4.27990 4.37984 Alpha virt. eigenvalues -- 4.40273 4.49492 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.080982 0.566821 0.362046 0.372996 -0.045105 -0.053521 2 C 0.566821 4.743639 -0.027424 -0.034172 0.558210 0.375283 3 H 0.362046 -0.027424 0.571847 -0.042220 0.005163 -0.007019 4 H 0.372996 -0.034172 -0.042220 0.568550 -0.009117 0.005656 5 C -0.045105 0.558210 0.005163 -0.009117 5.082960 -0.053700 6 H -0.053521 0.375283 -0.007019 0.005656 -0.053700 0.618118 7 H 0.005143 -0.027417 -0.000202 -0.000052 0.361903 -0.006907 8 H -0.009034 -0.034130 -0.000055 0.005201 0.372733 0.005622 9 C -0.018530 -0.024937 0.000368 0.000022 0.122865 -0.000729 10 C -0.024245 -0.033321 0.001000 -0.003759 -0.024925 -0.000193 11 H 0.000378 0.001050 -0.000001 -0.000028 -0.006077 -0.000026 12 H 0.000027 -0.003793 -0.000027 0.000059 -0.012927 0.001084 13 C 0.113256 -0.024237 -0.005274 -0.012249 -0.018525 -0.000770 14 H -0.000770 -0.000192 -0.000024 0.001070 -0.000729 0.000020 15 H -0.005271 0.001000 -0.000223 -0.001097 0.000368 -0.000024 16 H -0.012245 -0.003759 -0.001097 0.001247 0.000022 0.001070 7 8 9 10 11 12 1 C 0.005143 -0.009034 -0.018530 -0.024245 0.000378 0.000027 2 C -0.027417 -0.034130 -0.024937 -0.033321 0.001050 -0.003793 3 H -0.000202 -0.000055 0.000368 0.001000 -0.000001 -0.000027 4 H -0.000052 0.005201 0.000022 -0.003759 -0.000028 0.000059 5 C 0.361903 0.372733 0.122865 -0.024925 -0.006077 -0.012927 6 H -0.006907 0.005622 -0.000729 -0.000193 -0.000026 0.001084 7 H 0.572102 -0.041966 -0.006079 0.001050 -0.000212 -0.001123 8 H -0.041966 0.568900 -0.012918 -0.003791 -0.001123 0.001306 9 C -0.006079 -0.012918 5.082935 0.558220 0.361904 0.372739 10 C 0.001050 -0.003791 0.558220 4.743546 -0.027413 -0.034129 11 H -0.000212 -0.001123 0.361904 -0.027413 0.572090 -0.041963 12 H -0.001123 0.001306 0.372739 -0.034129 -0.041963 0.568886 13 C 0.000378 0.000027 -0.045096 0.566827 0.005143 -0.009029 14 H -0.000026 0.001082 -0.053700 0.375282 -0.006908 0.005621 15 H -0.000001 -0.000026 0.005162 -0.027415 -0.000202 -0.000055 16 H -0.000028 0.000059 -0.009116 -0.034160 -0.000051 0.005198 13 14 15 16 1 C 0.113256 -0.000770 -0.005271 -0.012245 2 C -0.024237 -0.000192 0.001000 -0.003759 3 H -0.005274 -0.000024 -0.000223 -0.001097 4 H -0.012249 0.001070 -0.001097 0.001247 5 C -0.018525 -0.000729 0.000368 0.000022 6 H -0.000770 0.000020 -0.000024 0.001070 7 H 0.000378 -0.000026 -0.000001 -0.000028 8 H 0.000027 0.001082 -0.000026 0.000059 9 C -0.045096 -0.053700 0.005162 -0.009116 10 C 0.566827 0.375282 -0.027415 -0.034160 11 H 0.005143 -0.006908 -0.000202 -0.000051 12 H -0.009029 0.005621 -0.000055 0.005198 13 C 5.080961 -0.053513 0.362048 0.372996 14 H -0.053513 0.618097 -0.007016 0.005653 15 H 0.362048 -0.007016 0.571830 -0.042233 16 H 0.372996 0.005653 -0.042233 0.568537 Mulliken atomic charges: 1 1 C -0.332927 2 C -0.032620 3 H 0.143139 4 H 0.147892 5 C -0.333119 6 H 0.116037 7 H 0.143435 8 H 0.148112 9 C -0.333111 10 C -0.032575 11 H 0.143440 12 H 0.148126 13 C -0.332943 14 H 0.116052 15 H 0.143155 16 H 0.147906 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041895 2 C 0.083417 5 C -0.041572 9 C -0.041546 10 C 0.083477 13 C -0.041882 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 602.8560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0056 Z= 0.0000 Tot= 0.0056 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9427 YY= -35.5206 ZZ= -36.0958 XY= -0.0020 XZ= -1.7085 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0897 YY= 2.3325 ZZ= 1.7572 XY= -0.0020 XZ= -1.7085 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0016 YYY= 0.0691 ZZZ= 0.0000 XYY= -0.0002 XXY= -0.0717 XXZ= 0.0019 XZZ= 0.0002 YZZ= 0.0037 YYZ= -0.0007 XYZ= -0.0252 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.9778 YYYY= -319.3242 ZZZZ= -92.4126 XXXY= -0.0136 XXXZ= -11.3566 YYYX= -0.0048 YYYZ= -0.0044 ZZZX= -1.5184 ZZZY= -0.0015 XXYY= -117.7728 XXZZ= -79.8336 YYZZ= -70.7365 XXYZ= -0.0033 YYXZ= -3.7672 ZZXY= -0.0007 N-N= 2.254940698326D+02 E-N=-9.930998353280D+02 KE= 2.321283230670D+02 1|1|UNPC-CHWS-LAP89|FOpt|RB3LYP|6-31G(d)|C6H10|XT810|26-Oct-2012|0||# opt=modredundant b3lyp/6-31g(d) geom=connectivity||guess_ts_frozen_opt _631G||0,1|C,-0.4713381164,-0.7769913585,2.2449435583|C,-1.4561460198, -0.1882120364,1.455790912|H,-0.7415052618,-1.5331096832,2.9782464809|H ,0.4313967979,-0.2206808944,2.480591152|C,-1.1557143374,0.7629952875,0 .4776980879|H,-2.4250576951,-0.6857996713,1.3981314631|H,-1.9536224261 ,1.187739627,-0.1269693088|H,-0.3004670819,1.4183556079,0.6173807316|C ,-0.1560855183,-0.4948024665,-1.0182603834|C,0.8352078581,-1.090212958 8,-0.2343476962|H,0.1159752796,0.257752112,-1.7546872512|H,-1.05241336 81,-1.0584278734,-1.2619344585|C,0.54011463,-2.0453299729,0.7351178766 |H,1.8038558362,-0.5919699712,-0.1778554513|H,1.336293191,-2.467051762 ,1.3439642082|H,-0.321357638,-2.6940929556,0.6049360389||Version=EM64W -G09RevC.01|State=1-A|HF=-234.5539584|RMSD=5.322e-009|RMSF=1.825e-003| Dipole=-0.0005637,0.0013761,-0.0016459|Quadrupole=0.7356648,-0.0655413 ,-0.6701235,1.2547274,1.4926452,-2.0720311|PG=C01 [X(C6H10)]||@ "A LITTLE BIT GOES A LONG WAY" R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG Job cpu time: 0 days 0 hours 13 minutes 59.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 26 15:16:10 2012.