Entering Link 1 = C:\G09W\l1.exe PID= 2796. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 15-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %chk=E:\3rdyearcomplab\Module3\1_5hexadiene\TS\chair redo 3\chair_ts_guess3.chk --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.2139 -0.60174 -1.98678 H 1.3314 -1.66918 -1.97482 H 2.1055 -0.00644 -2.00705 C -0.04601 -0.01817 -1.97635 H -0.10245 1.05584 -1.98928 C -1.23783 -0.73015 -1.95032 H -1.24281 -1.804 -1.93654 H -2.18694 -0.23125 -1.94324 C -1.16291 -0.70901 0.25141 H -1.28537 0.35748 0.22025 H -2.05173 -1.30797 0.28307 C 0.09968 -1.28685 0.25057 H 0.16111 -2.36018 0.28282 C 1.28817 -0.56995 0.21082 H 1.26713 0.49934 0.17807 H 2.22506 -1.0868 0.21293 The following ModRedundant input section has been read: B 6 9 F B 1 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 estimate D2E/DX2 ! ! R2 R(1,3) 1.0723 estimate D2E/DX2 ! ! R3 R(1,4) 1.3885 estimate D2E/DX2 ! ! R4 R(1,12) 2.5916 estimate D2E/DX2 ! ! R5 R(1,14) 2.1991 Frozen ! ! R6 R(1,15) 2.4294 estimate D2E/DX2 ! ! R7 R(1,16) 2.4691 estimate D2E/DX2 ! ! R8 R(2,12) 2.5721 estimate D2E/DX2 ! ! R9 R(2,14) 2.4469 estimate D2E/DX2 ! ! R10 R(3,14) 2.4299 estimate D2E/DX2 ! ! R11 R(4,5) 1.0756 estimate D2E/DX2 ! ! R12 R(4,6) 1.3885 estimate D2E/DX2 ! ! R13 R(4,9) 2.586 estimate D2E/DX2 ! ! R14 R(4,10) 2.5499 estimate D2E/DX2 ! ! R15 R(4,12) 2.5671 estimate D2E/DX2 ! ! R16 R(4,14) 2.6207 estimate D2E/DX2 ! ! R17 R(4,15) 2.5756 estimate D2E/DX2 ! ! R18 R(6,7) 1.074 estimate D2E/DX2 ! ! R19 R(6,8) 1.0723 estimate D2E/DX2 ! ! R20 R(6,9) 2.2031 Frozen ! ! R21 R(6,10) 2.4283 estimate D2E/DX2 ! ! R22 R(6,11) 2.4463 estimate D2E/DX2 ! ! R23 R(6,12) 2.6349 estimate D2E/DX2 ! ! R24 R(7,9) 2.448 estimate D2E/DX2 ! ! R25 R(7,12) 2.6179 estimate D2E/DX2 ! ! R26 R(8,9) 2.4685 estimate D2E/DX2 ! ! R27 R(9,10) 1.074 estimate D2E/DX2 ! ! R28 R(9,11) 1.0723 estimate D2E/DX2 ! ! R29 R(9,12) 1.3885 estimate D2E/DX2 ! ! R30 R(12,13) 1.0756 estimate D2E/DX2 ! ! R31 R(12,14) 1.3885 estimate D2E/DX2 ! ! R32 R(14,15) 1.07 estimate D2E/DX2 ! ! R33 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.4548 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.1261 estimate D2E/DX2 ! ! A3 A(2,1,15) 115.9873 estimate D2E/DX2 ! ! A4 A(2,1,16) 75.5232 estimate D2E/DX2 ! ! A5 A(3,1,4) 121.4192 estimate D2E/DX2 ! ! A6 A(3,1,12) 121.371 estimate D2E/DX2 ! ! A7 A(3,1,15) 75.3447 estimate D2E/DX2 ! ! A8 A(3,1,16) 77.6071 estimate D2E/DX2 ! ! A9 A(4,1,16) 116.581 estimate D2E/DX2 ! ! A10 A(12,1,15) 50.2035 estimate D2E/DX2 ! ! A11 A(12,1,16) 49.8364 estimate D2E/DX2 ! ! A12 A(15,1,16) 44.4528 estimate D2E/DX2 ! ! A13 A(1,4,5) 117.8523 estimate D2E/DX2 ! ! A14 A(1,4,6) 124.2954 estimate D2E/DX2 ! ! A15 A(1,4,9) 106.6236 estimate D2E/DX2 ! ! A16 A(1,4,10) 120.6239 estimate D2E/DX2 ! ! A17 A(5,4,6) 117.8522 estimate D2E/DX2 ! ! A18 A(5,4,9) 104.741 estimate D2E/DX2 ! ! A19 A(5,4,10) 80.6623 estimate D2E/DX2 ! ! A20 A(5,4,12) 120.4576 estimate D2E/DX2 ! ! A21 A(5,4,14) 104.2994 estimate D2E/DX2 ! ! A22 A(5,4,15) 80.571 estimate D2E/DX2 ! ! A23 A(6,4,14) 108.2623 estimate D2E/DX2 ! ! A24 A(6,4,15) 121.6657 estimate D2E/DX2 ! ! A25 A(9,4,14) 56.2679 estimate D2E/DX2 ! ! A26 A(9,4,15) 63.4673 estimate D2E/DX2 ! ! A27 A(10,4,12) 49.6924 estimate D2E/DX2 ! ! A28 A(10,4,14) 63.8664 estimate D2E/DX2 ! ! A29 A(10,4,15) 59.8435 estimate D2E/DX2 ! ! A30 A(12,4,15) 49.0601 estimate D2E/DX2 ! ! A31 A(4,6,7) 121.126 estimate D2E/DX2 ! ! A32 A(4,6,8) 121.4192 estimate D2E/DX2 ! ! A33 A(4,6,11) 115.0746 estimate D2E/DX2 ! ! A34 A(7,6,8) 117.4548 estimate D2E/DX2 ! ! A35 A(7,6,10) 115.8677 estimate D2E/DX2 ! ! A36 A(7,6,11) 75.5555 estimate D2E/DX2 ! ! A37 A(8,6,10) 76.6068 estimate D2E/DX2 ! ! A38 A(8,6,11) 79.0109 estimate D2E/DX2 ! ! A39 A(8,6,12) 122.8262 estimate D2E/DX2 ! ! A40 A(10,6,11) 44.2097 estimate D2E/DX2 ! ! A41 A(10,6,12) 50.0543 estimate D2E/DX2 ! ! A42 A(11,6,12) 49.9389 estimate D2E/DX2 ! ! A43 A(4,9,7) 50.479 estimate D2E/DX2 ! ! A44 A(4,9,8) 50.3253 estimate D2E/DX2 ! ! A45 A(4,9,11) 122.186 estimate D2E/DX2 ! ! A46 A(7,9,8) 43.8132 estimate D2E/DX2 ! ! A47 A(7,9,10) 114.4906 estimate D2E/DX2 ! ! A48 A(7,9,11) 75.4916 estimate D2E/DX2 ! ! A49 A(8,9,10) 74.6149 estimate D2E/DX2 ! ! A50 A(8,9,11) 77.907 estimate D2E/DX2 ! ! A51 A(8,9,12) 117.208 estimate D2E/DX2 ! ! A52 A(10,9,11) 117.4548 estimate D2E/DX2 ! ! A53 A(10,9,12) 121.1261 estimate D2E/DX2 ! ! A54 A(11,9,12) 121.4192 estimate D2E/DX2 ! ! A55 A(1,12,6) 56.0335 estimate D2E/DX2 ! ! A56 A(1,12,7) 63.3494 estimate D2E/DX2 ! ! A57 A(1,12,9) 106.3465 estimate D2E/DX2 ! ! A58 A(1,12,13) 105.3749 estimate D2E/DX2 ! ! A59 A(2,12,4) 49.4649 estimate D2E/DX2 ! ! A60 A(2,12,6) 63.3719 estimate D2E/DX2 ! ! A61 A(2,12,7) 59.5605 estimate D2E/DX2 ! ! A62 A(2,12,9) 119.8562 estimate D2E/DX2 ! ! A63 A(2,12,13) 81.3878 estimate D2E/DX2 ! ! A64 A(4,12,7) 48.9875 estimate D2E/DX2 ! ! A65 A(4,12,13) 121.4957 estimate D2E/DX2 ! ! A66 A(6,12,13) 105.3597 estimate D2E/DX2 ! ! A67 A(6,12,14) 107.5469 estimate D2E/DX2 ! ! A68 A(7,12,13) 81.7903 estimate D2E/DX2 ! ! A69 A(7,12,14) 121.1323 estimate D2E/DX2 ! ! A70 A(9,12,13) 117.8523 estimate D2E/DX2 ! ! A71 A(9,12,14) 124.2954 estimate D2E/DX2 ! ! A72 A(13,12,14) 117.8522 estimate D2E/DX2 ! ! A73 A(2,14,3) 44.1887 estimate D2E/DX2 ! ! A74 A(2,14,4) 50.0675 estimate D2E/DX2 ! ! A75 A(2,14,15) 114.9581 estimate D2E/DX2 ! ! A76 A(2,14,16) 76.6613 estimate D2E/DX2 ! ! A77 A(3,14,4) 50.2585 estimate D2E/DX2 ! ! A78 A(3,14,12) 115.7066 estimate D2E/DX2 ! ! A79 A(3,14,15) 75.3408 estimate D2E/DX2 ! ! A80 A(3,14,16) 79.5898 estimate D2E/DX2 ! ! A81 A(4,14,16) 123.3057 estimate D2E/DX2 ! ! A82 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A83 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A84 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9985 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0011 estimate D2E/DX2 ! ! D3 D(2,1,4,9) 62.7366 estimate D2E/DX2 ! ! D4 D(2,1,4,10) 84.2886 estimate D2E/DX2 ! ! D5 D(3,1,4,5) 0.0001 estimate D2E/DX2 ! ! D6 D(3,1,4,6) 179.9997 estimate D2E/DX2 ! ! D7 D(3,1,4,9) -117.2648 estimate D2E/DX2 ! ! D8 D(3,1,4,10) -95.7128 estimate D2E/DX2 ! ! D9 D(16,1,4,5) 91.4 estimate D2E/DX2 ! ! D10 D(16,1,4,6) -88.6003 estimate D2E/DX2 ! ! D11 D(16,1,4,9) -25.8648 estimate D2E/DX2 ! ! D12 D(16,1,4,10) -4.3128 estimate D2E/DX2 ! ! D13 D(3,1,12,6) 144.9697 estimate D2E/DX2 ! ! D14 D(3,1,12,7) 171.0443 estimate D2E/DX2 ! ! D15 D(3,1,12,9) 117.5192 estimate D2E/DX2 ! ! D16 D(3,1,12,13) -116.6356 estimate D2E/DX2 ! ! D17 D(15,1,12,6) 118.299 estimate D2E/DX2 ! ! D18 D(15,1,12,7) 144.3736 estimate D2E/DX2 ! ! D19 D(15,1,12,9) 90.8485 estimate D2E/DX2 ! ! D20 D(15,1,12,13) -143.3064 estimate D2E/DX2 ! ! D21 D(16,1,12,6) 177.4587 estimate D2E/DX2 ! ! D22 D(16,1,12,7) -156.4667 estimate D2E/DX2 ! ! D23 D(16,1,12,9) 150.0081 estimate D2E/DX2 ! ! D24 D(16,1,12,13) -84.1467 estimate D2E/DX2 ! ! D25 D(1,2,12,14) -57.8329 estimate D2E/DX2 ! ! D26 D(1,4,6,7) -0.0008 estimate D2E/DX2 ! ! D27 D(1,4,6,8) -179.9989 estimate D2E/DX2 ! ! D28 D(1,4,6,11) 87.7543 estimate D2E/DX2 ! ! D29 D(5,4,6,7) 179.9989 estimate D2E/DX2 ! ! D30 D(5,4,6,8) 0.0007 estimate D2E/DX2 ! ! D31 D(5,4,6,11) -92.2461 estimate D2E/DX2 ! ! D32 D(14,4,6,7) -62.0619 estimate D2E/DX2 ! ! D33 D(14,4,6,8) 117.94 estimate D2E/DX2 ! ! D34 D(14,4,6,11) 25.6932 estimate D2E/DX2 ! ! D35 D(15,4,6,7) -83.7889 estimate D2E/DX2 ! ! D36 D(15,4,6,8) 96.213 estimate D2E/DX2 ! ! D37 D(15,4,6,11) 3.9662 estimate D2E/DX2 ! ! D38 D(1,4,9,7) -91.3147 estimate D2E/DX2 ! ! D39 D(1,4,9,8) -149.2346 estimate D2E/DX2 ! ! D40 D(1,4,9,11) -116.765 estimate D2E/DX2 ! ! D41 D(5,4,9,7) 143.0431 estimate D2E/DX2 ! ! D42 D(5,4,9,8) 85.1232 estimate D2E/DX2 ! ! D43 D(5,4,9,11) 117.5928 estimate D2E/DX2 ! ! D44 D(14,4,9,7) -119.4057 estimate D2E/DX2 ! ! D45 D(14,4,9,8) -177.3256 estimate D2E/DX2 ! ! D46 D(14,4,9,11) -144.856 estimate D2E/DX2 ! ! D47 D(15,4,9,7) -145.6629 estimate D2E/DX2 ! ! D48 D(15,4,9,8) 156.4172 estimate D2E/DX2 ! ! D49 D(15,4,9,11) -171.1132 estimate D2E/DX2 ! ! D50 D(5,4,12,2) -138.7565 estimate D2E/DX2 ! ! D51 D(5,4,12,7) 139.2766 estimate D2E/DX2 ! ! D52 D(5,4,12,13) -179.7297 estimate D2E/DX2 ! ! D53 D(10,4,12,2) 179.4598 estimate D2E/DX2 ! ! D54 D(10,4,12,7) 97.4929 estimate D2E/DX2 ! ! D55 D(10,4,12,13) 138.4866 estimate D2E/DX2 ! ! D56 D(15,4,12,2) -98.3702 estimate D2E/DX2 ! ! D57 D(15,4,12,7) 179.6629 estimate D2E/DX2 ! ! D58 D(15,4,12,13) -139.3434 estimate D2E/DX2 ! ! D59 D(5,4,14,2) -143.5017 estimate D2E/DX2 ! ! D60 D(5,4,14,3) -84.8421 estimate D2E/DX2 ! ! D61 D(5,4,14,16) -119.005 estimate D2E/DX2 ! ! D62 D(6,4,14,2) 90.2126 estimate D2E/DX2 ! ! D63 D(6,4,14,3) 148.8722 estimate D2E/DX2 ! ! D64 D(6,4,14,16) 114.7093 estimate D2E/DX2 ! ! D65 D(9,4,14,2) 118.1293 estimate D2E/DX2 ! ! D66 D(9,4,14,3) 176.7888 estimate D2E/DX2 ! ! D67 D(9,4,14,16) 142.626 estimate D2E/DX2 ! ! D68 D(10,4,14,2) 144.6516 estimate D2E/DX2 ! ! D69 D(10,4,14,3) -156.6889 estimate D2E/DX2 ! ! D70 D(10,4,14,16) 169.1483 estimate D2E/DX2 ! ! D71 D(14,4,15,1) 56.9698 estimate D2E/DX2 ! ! D72 D(9,6,10,4) 111.7296 estimate D2E/DX2 ! ! D73 D(8,6,12,1) -144.3224 estimate D2E/DX2 ! ! D74 D(8,6,12,2) -170.8913 estimate D2E/DX2 ! ! D75 D(8,6,12,13) 117.2547 estimate D2E/DX2 ! ! D76 D(8,6,12,14) -116.2328 estimate D2E/DX2 ! ! D77 D(10,6,12,1) -118.4558 estimate D2E/DX2 ! ! D78 D(10,6,12,2) -145.0247 estimate D2E/DX2 ! ! D79 D(10,6,12,13) 143.1214 estimate D2E/DX2 ! ! D80 D(10,6,12,14) -90.3661 estimate D2E/DX2 ! ! D81 D(11,6,12,1) -177.3014 estimate D2E/DX2 ! ! D82 D(11,6,12,2) 156.1297 estimate D2E/DX2 ! ! D83 D(11,6,12,13) 84.2757 estimate D2E/DX2 ! ! D84 D(11,6,12,14) -149.2118 estimate D2E/DX2 ! ! D85 D(6,7,9,12) -112.7309 estimate D2E/DX2 ! ! D86 D(8,9,12,1) 25.693 estimate D2E/DX2 ! ! D87 D(8,9,12,2) 4.0232 estimate D2E/DX2 ! ! D88 D(8,9,12,13) -92.1783 estimate D2E/DX2 ! ! D89 D(8,9,12,14) 87.8214 estimate D2E/DX2 ! ! D90 D(10,9,12,1) -62.1272 estimate D2E/DX2 ! ! D91 D(10,9,12,2) -83.797 estimate D2E/DX2 ! ! D92 D(10,9,12,13) -179.9985 estimate D2E/DX2 ! ! D93 D(10,9,12,14) 0.0011 estimate D2E/DX2 ! ! D94 D(11,9,12,1) 117.8714 estimate D2E/DX2 ! ! D95 D(11,9,12,2) 96.2016 estimate D2E/DX2 ! ! D96 D(11,9,12,13) 0.0001 estimate D2E/DX2 ! ! D97 D(11,9,12,14) 179.9997 estimate D2E/DX2 ! ! D98 D(6,12,14,3) -26.1123 estimate D2E/DX2 ! ! D99 D(6,12,14,15) 61.2296 estimate D2E/DX2 ! ! D100 D(6,12,14,16) -118.7704 estimate D2E/DX2 ! ! D101 D(7,12,14,3) -4.8404 estimate D2E/DX2 ! ! D102 D(7,12,14,15) 82.5015 estimate D2E/DX2 ! ! D103 D(7,12,14,16) -97.4985 estimate D2E/DX2 ! ! D104 D(9,12,14,3) -87.3427 estimate D2E/DX2 ! ! D105 D(9,12,14,15) -0.0008 estimate D2E/DX2 ! ! D106 D(9,12,14,16) 179.9992 estimate D2E/DX2 ! ! D107 D(13,12,14,3) 92.657 estimate D2E/DX2 ! ! D108 D(13,12,14,15) 179.9989 estimate D2E/DX2 ! ! D109 D(13,12,14,16) -0.0011 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.213897 -0.601742 -1.986778 2 1 0 1.331402 -1.669184 -1.974821 3 1 0 2.105500 -0.006438 -2.007053 4 6 0 -0.046010 -0.018169 -1.976346 5 1 0 -0.102452 1.055842 -1.989278 6 6 0 -1.237834 -0.730145 -1.950321 7 1 0 -1.242809 -1.804002 -1.936537 8 1 0 -2.186938 -0.231245 -1.943237 9 6 0 -1.162911 -0.709014 0.251408 10 1 0 -1.285374 0.357482 0.220246 11 1 0 -2.051729 -1.307974 0.283073 12 6 0 0.099683 -1.286845 0.250568 13 1 0 0.161114 -2.360176 0.282821 14 6 0 1.288174 -0.569949 0.210817 15 1 0 1.267133 0.499343 0.178073 16 1 0 2.225061 -1.086804 0.212929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073957 0.000000 3 H 1.072266 1.834391 0.000000 4 C 1.388536 2.150143 2.151761 0.000000 5 H 2.116687 3.079271 2.450267 1.075571 0.000000 6 C 2.455362 2.735574 3.421236 1.388536 2.116686 7 H 2.735573 2.578023 3.800971 2.150142 3.079270 8 H 3.421235 3.800971 4.298795 2.151760 2.450265 9 C 3.266527 3.478450 4.034448 2.586044 3.043019 10 H 3.469499 3.971550 4.073245 2.549932 2.601732 11 H 4.039221 4.083397 4.921507 3.285039 3.814563 12 C 2.591633 2.572095 3.280184 2.567083 3.247454 13 H 3.058026 2.635145 3.816313 3.260634 4.111093 14 C 2.199080 2.446875 2.429921 2.620723 3.068787 15 H 2.429363 3.056402 2.394462 2.575594 2.623522 16 H 2.469098 2.433935 2.471802 3.330565 3.854602 6 7 8 9 10 6 C 0.000000 7 H 1.073957 0.000000 8 H 1.072264 1.834390 0.000000 9 C 2.203104 2.447955 2.468473 0.000000 10 H 2.428282 3.053774 2.416625 1.073957 0.000000 11 H 2.446295 2.413931 2.476708 1.072266 1.834391 12 C 2.634915 2.617855 3.340016 1.388536 2.150143 13 H 3.098545 2.684377 3.873117 2.116687 3.079271 14 C 3.328197 3.541170 4.102569 2.455362 2.735574 15 H 3.509496 4.009586 4.118777 2.714888 2.556794 16 H 4.098596 4.142547 4.984653 3.409187 3.795941 11 12 13 14 15 11 H 0.000000 12 C 2.151761 0.000000 13 H 2.450267 1.075571 0.000000 14 C 3.421236 1.388536 2.116686 0.000000 15 H 3.780511 2.135103 3.067751 1.070000 0.000000 16 H 4.283079 2.135103 2.426157 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.803617 -1.397825 0.265477 2 1 0 0.942047 -1.171634 1.306178 3 1 0 1.636586 -1.816110 -0.264573 4 6 0 -0.409072 -1.156565 -0.366354 5 1 0 -0.489607 -1.403027 -1.410204 6 6 0 -1.524616 -0.618010 0.260982 7 1 0 -1.502494 -0.352857 1.301456 8 1 0 -2.439638 -0.450837 -0.272440 9 6 0 -0.803081 1.397110 -0.260888 10 1 0 -0.951901 1.154778 -1.296508 11 1 0 -1.629948 1.825999 0.270241 12 6 0 0.414886 1.162620 0.363295 13 1 0 0.505880 1.425385 1.402299 14 6 0 1.523087 0.611159 -0.265840 15 1 0 1.470613 0.337087 -1.298811 16 1 0 2.429538 0.460277 0.282323 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4067011 4.1343253 2.5054761 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7317459618 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.571658664 A.U. after 13 cycles Convg = 0.9209D-08 -V/T = 2.0016 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17208 -11.17152 -11.16945 -11.16879 -11.15411 Alpha occ. eigenvalues -- -11.15278 -1.10007 -1.02628 -0.95334 -0.87159 Alpha occ. eigenvalues -- -0.76123 -0.75640 -0.65424 -0.63816 -0.61600 Alpha occ. eigenvalues -- -0.58080 -0.54263 -0.51678 -0.50075 -0.50063 Alpha occ. eigenvalues -- -0.48709 -0.28860 -0.28064 Alpha virt. eigenvalues -- 0.13637 0.19167 0.26772 0.27505 0.27989 Alpha virt. eigenvalues -- 0.29521 0.33468 0.33765 0.37074 0.37265 Alpha virt. eigenvalues -- 0.38563 0.38935 0.42675 0.52844 0.55643 Alpha virt. eigenvalues -- 0.57351 0.61069 0.89199 0.90168 0.90586 Alpha virt. eigenvalues -- 0.94518 0.96163 1.00495 1.04553 1.05062 Alpha virt. eigenvalues -- 1.06050 1.08934 1.12808 1.14423 1.18318 Alpha virt. eigenvalues -- 1.22496 1.29362 1.30744 1.32637 1.34851 Alpha virt. eigenvalues -- 1.35774 1.37350 1.41766 1.42372 1.42910 Alpha virt. eigenvalues -- 1.48721 1.56034 1.60675 1.64816 1.73012 Alpha virt. eigenvalues -- 1.80085 1.83146 2.14954 2.18863 2.26524 Alpha virt. eigenvalues -- 2.75629 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.359791 0.399350 0.392455 0.461022 -0.038614 -0.094016 2 H 0.399350 0.459749 -0.020470 -0.050657 0.001852 0.001707 3 H 0.392455 -0.020470 0.454254 -0.046435 -0.001315 0.002381 4 C 0.461022 -0.050657 -0.046435 5.353243 0.404756 0.460618 5 H -0.038614 0.001852 -0.001315 0.404756 0.454262 -0.038797 6 C -0.094016 0.001707 0.002381 0.460618 -0.038797 5.348263 7 H 0.001738 0.001382 0.000007 -0.050433 0.001844 0.398590 8 H 0.002380 0.000008 -0.000045 -0.046538 -0.001310 0.391944 9 C -0.017156 0.000504 0.000105 -0.062367 0.000398 0.045204 10 H 0.000514 0.000012 -0.000003 -0.004627 0.000634 -0.014006 11 H 0.000098 -0.000003 0.000000 0.000800 -0.000003 -0.006165 12 C -0.061303 -0.003979 0.000796 -0.107441 0.000912 -0.054714 13 H 0.000424 0.000599 -0.000003 0.000853 0.000005 0.000438 14 C 0.046001 -0.013137 -0.006892 -0.056874 0.000363 -0.013934 15 H -0.013730 0.000901 -0.000665 -0.003918 0.000676 0.000428 16 H -0.005971 -0.000415 -0.000807 0.000867 -0.000002 0.000060 7 8 9 10 11 12 1 C 0.001738 0.002380 -0.017156 0.000514 0.000098 -0.061303 2 H 0.001382 0.000008 0.000504 0.000012 -0.000003 -0.003979 3 H 0.000007 -0.000045 0.000105 -0.000003 0.000000 0.000796 4 C -0.050433 -0.046538 -0.062367 -0.004627 0.000800 -0.107441 5 H 0.001844 -0.001310 0.000398 0.000634 -0.000003 0.000912 6 C 0.398590 0.391944 0.045204 -0.014006 -0.006165 -0.054714 7 H 0.457948 -0.020577 -0.012592 0.000902 -0.000606 -0.003313 8 H -0.020577 0.454180 -0.005982 -0.000511 -0.000758 0.000870 9 C -0.012592 -0.005982 5.359728 0.399923 0.392394 0.462302 10 H 0.000902 -0.000511 0.399923 0.461559 -0.020598 -0.050875 11 H -0.000606 -0.000758 0.392394 -0.020598 0.454391 -0.046227 12 C -0.003313 0.000870 0.462302 -0.050875 -0.046227 5.352104 13 H 0.000589 -0.000004 -0.038407 0.001855 -0.001340 0.405252 14 C 0.000390 0.000063 -0.094159 0.001719 0.002389 0.455023 15 H 0.000011 -0.000002 0.001980 0.001412 0.000004 -0.052451 16 H -0.000001 0.000000 0.002476 0.000009 -0.000047 -0.048779 13 14 15 16 1 C 0.000424 0.046001 -0.013730 -0.005971 2 H 0.000599 -0.013137 0.000901 -0.000415 3 H -0.000003 -0.006892 -0.000665 -0.000807 4 C 0.000853 -0.056874 -0.003918 0.000867 5 H 0.000005 0.000363 0.000676 -0.000002 6 C 0.000438 -0.013934 0.000428 0.000060 7 H 0.000589 0.000390 0.000011 -0.000001 8 H -0.000004 0.000063 -0.000002 0.000000 9 C -0.038407 -0.094159 0.001980 0.002476 10 H 0.001855 0.001719 0.001412 0.000009 11 H -0.001340 0.002389 0.000004 -0.000047 12 C 0.405252 0.455023 -0.052451 -0.048779 13 H 0.454927 -0.039149 0.001883 -0.001312 14 C -0.039149 5.359131 0.400183 0.393078 15 H 0.001883 0.400183 0.454275 -0.017932 16 H -0.001312 0.393078 -0.017932 0.450252 Mulliken atomic charges: 1 1 C -0.432983 2 H 0.222596 3 H 0.226637 4 C -0.252869 5 H 0.214338 6 C -0.428004 7 H 0.224121 8 H 0.226279 9 C -0.434350 10 H 0.222081 11 H 0.225670 12 C -0.248176 13 H 0.213389 14 C -0.434196 15 H 0.226944 16 H 0.228522 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016251 4 C -0.038530 6 C 0.022395 9 C 0.013401 12 C -0.034787 14 C 0.021271 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 566.2441 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0072 Y= -0.0049 Z= 0.0124 Tot= 0.0151 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1371 YY= -45.9987 ZZ= -36.2243 XY= -3.5271 XZ= 0.6727 YZ= 1.9899 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3162 YY= -6.5453 ZZ= 3.2291 XY= -3.5271 XZ= 0.6727 YZ= 1.9899 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1018 YYY= 0.1044 ZZZ= 0.0135 XYY= 0.0647 XXY= 0.0603 XXZ= 0.2172 XZZ= 0.0134 YZZ= -0.0603 YYZ= 0.1660 XYZ= 0.0635 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.4021 YYYY= -384.9074 ZZZZ= -91.3598 XXXY= -13.7670 XXXZ= 5.6695 YYYX= -16.0501 YYYZ= 10.0485 ZZZX= 1.3075 ZZZY= 4.0907 XXYY= -117.3761 XXZZ= -70.7516 YYZZ= -72.8947 XXYZ= 4.7744 YYXZ= -0.2640 ZZXY= -1.6785 N-N= 2.317317459618D+02 E-N=-1.001679771977D+03 KE= 2.312008805918D+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 -0.018412232 0.011941784 0.034866449 2 1 0.000499230 0.002536978 -0.014270666 3 1 -0.000517184 -0.000368585 -0.011179611 4 6 -0.000681586 -0.004470242 -0.076979005 5 1 -0.000047666 0.000161734 0.000711240 6 6 0.021650711 0.013291899 0.035534668 7 1 -0.001050521 0.002339702 -0.014041184 8 1 0.000244674 -0.000300765 -0.009526067 9 6 0.018730005 -0.012326701 -0.034150964 10 1 -0.000633452 -0.002420959 0.015256766 11 1 0.000451610 0.000550152 0.010624273 12 6 -0.001958932 0.004290877 0.074989841 13 1 -0.000093094 -0.000197461 -0.000723140 14 6 -0.026322402 -0.018886263 -0.035713302 15 1 0.005110726 0.000423745 0.014985805 16 1 0.003030113 0.003434105 0.009614896 ------------------------------------------------------------------- Cartesian Forces: Max 0.076979005 RMS 0.020685936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013458200 RMS 0.003419162 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 --- 0.02013 0.02046 0.02480 0.02911 0.03638 Eigenvalues --- 0.03769 0.03947 0.04099 0.04203 0.04456 Eigenvalues --- 0.04720 0.04784 0.04858 0.05251 0.05436 Eigenvalues --- 0.05557 0.05652 0.06199 0.06366 0.06635 Eigenvalues --- 0.06773 0.08292 0.08950 0.09324 0.10025 Eigenvalues --- 0.10175 0.25485 0.25553 0.26327 0.26622 Eigenvalues --- 0.27844 0.29000 0.29834 0.30030 0.31643 Eigenvalues --- 0.32224 0.32340 0.32709 0.36535 0.36535 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.20378918D-02 EMin= 2.01294965D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.750 Iteration 1 RMS(Cart)= 0.01242209 RMS(Int)= 0.00034050 Iteration 2 RMS(Cart)= 0.00019162 RMS(Int)= 0.00027253 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00027253 Iteration 1 RMS(Cart)= 0.00001335 RMS(Int)= 0.00005501 Iteration 2 RMS(Cart)= 0.00001071 RMS(Int)= 0.00005921 Iteration 3 RMS(Cart)= 0.00000859 RMS(Int)= 0.00006772 Iteration 4 RMS(Cart)= 0.00000689 RMS(Int)= 0.00007680 Iteration 5 RMS(Cart)= 0.00000552 RMS(Int)= 0.00008508 Iteration 6 RMS(Cart)= 0.00000443 RMS(Int)= 0.00009218 Iteration 7 RMS(Cart)= 0.00000355 RMS(Int)= 0.00009812 Iteration 8 RMS(Cart)= 0.00000285 RMS(Int)= 0.00010300 Iteration 9 RMS(Cart)= 0.00000229 RMS(Int)= 0.00010699 Iteration 10 RMS(Cart)= 0.00000183 RMS(Int)= 0.00011023 Iteration 11 RMS(Cart)= 0.00000147 RMS(Int)= 0.00011284 Iteration 12 RMS(Cart)= 0.00000118 RMS(Int)= 0.00011496 Iteration 13 RMS(Cart)= 0.00000095 RMS(Int)= 0.00011666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02948 -0.00095 0.00000 -0.00029 -0.00031 2.02918 R2 2.02629 -0.00235 0.00000 -0.00341 -0.00334 2.02295 R3 2.62395 -0.01294 0.00000 -0.02394 -0.02369 2.60026 R4 4.89748 0.00152 0.00000 0.06249 0.06206 4.95953 R5 4.15566 -0.00055 0.00000 0.00000 0.00004 4.15570 R6 4.59083 -0.00032 0.00000 0.01760 0.01712 4.60795 R7 4.66592 0.00340 0.00000 0.03492 0.03445 4.70037 R8 4.86056 0.00384 0.00000 0.08732 0.08685 4.94740 R9 4.62392 -0.00144 0.00000 0.00956 0.00936 4.63329 R10 4.59189 0.00402 0.00000 0.04419 0.04390 4.63579 R11 2.03253 0.00016 0.00000 0.00030 0.00030 2.03284 R12 2.62395 -0.01345 0.00000 -0.02450 -0.02414 2.59981 R13 4.88691 0.00138 0.00000 0.06245 0.06204 4.94896 R14 4.81867 0.00412 0.00000 0.09079 0.09036 4.90903 R15 4.85108 0.01227 0.00000 0.12396 0.12335 4.97444 R16 4.95245 -0.00073 0.00000 0.04571 0.04550 4.99795 R17 4.86717 0.00420 0.00000 0.08615 0.08558 4.95275 R18 2.02948 -0.00105 0.00000 -0.00030 -0.00023 2.02925 R19 2.02629 -0.00190 0.00000 -0.00201 -0.00198 2.02430 R20 4.16326 -0.00012 0.00000 0.00000 0.00003 4.16330 R21 4.58879 -0.00081 0.00000 0.01453 0.01425 4.60304 R22 4.62283 0.00396 0.00000 0.03988 0.03967 4.66249 R23 4.97927 -0.00091 0.00000 0.04304 0.04278 5.02204 R24 4.62596 -0.00077 0.00000 0.01252 0.01214 4.63811 R25 4.94703 0.00229 0.00000 0.07108 0.07065 5.01768 R26 4.66474 0.00307 0.00000 0.03214 0.03193 4.69667 R27 2.02948 -0.00122 0.00000 -0.00053 -0.00056 2.02892 R28 2.02629 -0.00226 0.00000 -0.00302 -0.00298 2.02331 R29 2.62395 -0.01346 0.00000 -0.02465 -0.02440 2.59955 R30 2.03253 0.00017 0.00000 0.00033 0.00033 2.03286 R31 2.62395 -0.01270 0.00000 -0.02206 -0.02154 2.60241 R32 2.02201 0.00076 0.00000 0.00426 0.00447 2.02648 R33 2.02201 -0.00067 0.00000 0.00051 0.00065 2.02266 A1 2.04997 -0.00230 0.00000 -0.01235 -0.01281 2.03716 A2 2.11405 0.00345 0.00000 0.01087 0.01019 2.12424 A3 2.02436 -0.00035 0.00000 0.00314 0.00286 2.02722 A4 1.31813 -0.00049 0.00000 0.00603 0.00596 1.32409 A5 2.11916 -0.00115 0.00000 0.00148 0.00071 2.11987 A6 2.11832 -0.00020 0.00000 0.01167 0.01167 2.13000 A7 1.31501 0.00119 0.00000 0.01616 0.01620 1.33122 A8 1.35450 0.00262 0.00000 0.02039 0.02035 1.37485 A9 2.03472 0.00261 0.00000 0.02327 0.02342 2.05815 A10 0.87622 -0.00121 0.00000 -0.00683 -0.00686 0.86936 A11 0.86981 -0.00342 0.00000 -0.01211 -0.01199 0.85782 A12 0.77585 -0.00139 0.00000 -0.01062 -0.01061 0.76524 A13 2.05691 0.00135 0.00000 0.00024 0.00006 2.05697 A14 2.16936 -0.00279 0.00000 -0.00042 -0.00161 2.16776 A15 1.86093 -0.00572 0.00000 -0.03038 -0.03043 1.83050 A16 2.10528 -0.00548 0.00000 -0.03664 -0.03651 2.06878 A17 2.05691 0.00143 0.00000 0.00017 -0.00005 2.05686 A18 1.82807 0.00111 0.00000 0.00279 0.00269 1.83077 A19 1.40782 0.00161 0.00000 0.00946 0.00927 1.41709 A20 2.10238 -0.00082 0.00000 -0.01029 -0.01009 2.09230 A21 1.82037 0.00122 0.00000 0.00424 0.00412 1.82449 A22 1.40623 0.00121 0.00000 0.00879 0.00865 1.41487 A23 1.88953 -0.00615 0.00000 -0.03601 -0.03609 1.85344 A24 2.12347 -0.00511 0.00000 -0.03855 -0.03844 2.08502 A25 0.98206 -0.00622 0.00000 -0.02161 -0.02142 0.96064 A26 1.10771 -0.00475 0.00000 -0.01887 -0.01859 1.08913 A27 0.86730 -0.00361 0.00000 -0.02286 -0.02239 0.84491 A28 1.11468 -0.00547 0.00000 -0.02217 -0.02189 1.09279 A29 1.04447 -0.00430 0.00000 -0.01626 -0.01594 1.02853 A30 0.85626 -0.00258 0.00000 -0.01802 -0.01765 0.83861 A31 2.11405 0.00425 0.00000 0.01303 0.01227 2.12632 A32 2.11916 -0.00150 0.00000 0.00036 -0.00042 2.11874 A33 2.00843 0.00290 0.00000 0.02886 0.02899 2.03742 A34 2.04997 -0.00274 0.00000 -0.01339 -0.01388 2.03610 A35 2.02227 -0.00062 0.00000 0.00400 0.00364 2.02592 A36 1.31869 -0.00060 0.00000 0.00525 0.00513 1.32382 A37 1.33704 0.00129 0.00000 0.01409 0.01413 1.35118 A38 1.37900 0.00245 0.00000 0.01772 0.01764 1.39664 A39 2.14372 -0.00083 0.00000 0.00674 0.00671 2.15043 A40 0.77160 -0.00157 0.00000 -0.00858 -0.00863 0.76298 A41 0.87361 -0.00189 0.00000 -0.00843 -0.00850 0.86511 A42 0.87160 -0.00384 0.00000 -0.01364 -0.01358 0.85802 A43 0.88102 -0.00201 0.00000 -0.00986 -0.00989 0.87113 A44 0.87834 -0.00400 0.00000 -0.01506 -0.01497 0.86338 A45 2.13255 -0.00058 0.00000 0.00893 0.00892 2.14147 A46 0.76468 -0.00146 0.00000 -0.00764 -0.00767 0.75701 A47 1.99824 -0.00057 0.00000 0.00533 0.00509 2.00333 A48 1.31758 0.00166 0.00000 0.01792 0.01794 1.33552 A49 1.30228 -0.00058 0.00000 0.00583 0.00581 1.30809 A50 1.35973 0.00287 0.00000 0.02125 0.02120 1.38094 A51 2.04567 0.00225 0.00000 0.02186 0.02196 2.06762 A52 2.04997 -0.00237 0.00000 -0.01223 -0.01271 2.03726 A53 2.11405 0.00382 0.00000 0.01148 0.01079 2.12484 A54 2.11916 -0.00146 0.00000 0.00075 0.00006 2.11922 A55 0.97797 -0.00620 0.00000 -0.02126 -0.02111 0.95686 A56 1.10566 -0.00525 0.00000 -0.02077 -0.02050 1.08515 A57 1.85610 -0.00562 0.00000 -0.03009 -0.03014 1.82596 A58 1.83914 0.00118 0.00000 0.00315 0.00304 1.84218 A59 0.86333 -0.00348 0.00000 -0.02222 -0.02177 0.84156 A60 1.10605 -0.00541 0.00000 -0.02109 -0.02086 1.08519 A61 1.03953 -0.00469 0.00000 -0.01745 -0.01719 1.02234 A62 2.09189 -0.00526 0.00000 -0.03501 -0.03491 2.05698 A63 1.42049 0.00163 0.00000 0.00969 0.00949 1.42997 A64 0.85499 -0.00317 0.00000 -0.01965 -0.01932 0.83567 A65 2.12050 -0.00089 0.00000 -0.01094 -0.01075 2.10975 A66 1.83887 0.00111 0.00000 0.00320 0.00310 1.84198 A67 1.87705 -0.00631 0.00000 -0.03533 -0.03543 1.84162 A68 1.42751 0.00140 0.00000 0.00802 0.00787 1.43538 A69 2.11416 -0.00586 0.00000 -0.04034 -0.04022 2.07393 A70 2.05691 0.00135 0.00000 0.00038 0.00021 2.05712 A71 2.16936 -0.00293 0.00000 -0.00133 -0.00251 2.16686 A72 2.05691 0.00158 0.00000 0.00095 0.00074 2.05765 A73 0.77124 -0.00145 0.00000 -0.00846 -0.00851 0.76273 A74 0.87384 -0.00179 0.00000 -0.00819 -0.00828 0.86556 A75 2.00640 -0.00043 0.00000 0.00617 0.00560 2.01200 A76 1.33799 0.00170 0.00000 0.01758 0.01741 1.35540 A77 0.87718 -0.00372 0.00000 -0.01419 -0.01412 0.86306 A78 2.01946 0.00297 0.00000 0.02799 0.02804 2.04750 A79 1.31495 -0.00108 0.00000 0.00338 0.00326 1.31821 A80 1.38910 0.00218 0.00000 0.01590 0.01571 1.40481 A81 2.15209 -0.00059 0.00000 0.00793 0.00767 2.15976 A82 2.09440 0.00548 0.00000 0.02090 0.02005 2.11444 A83 2.09440 -0.00071 0.00000 0.00820 0.00741 2.10181 A84 2.09440 -0.00477 0.00000 -0.02910 -0.02958 2.06481 D1 -3.14157 0.00227 0.00000 0.01997 0.02022 -3.12134 D2 0.00002 0.00828 0.00000 0.08173 0.08231 0.08233 D3 1.09496 0.00431 0.00000 0.03897 0.03910 1.13406 D4 1.47111 0.00253 0.00000 0.02911 0.02959 1.50070 D5 0.00000 -0.00472 0.00000 -0.04809 -0.04830 -0.04830 D6 3.14159 0.00129 0.00000 0.01368 0.01378 -3.12781 D7 -2.04666 -0.00268 0.00000 -0.02909 -0.02943 -2.07609 D8 -1.67050 -0.00447 0.00000 -0.03895 -0.03894 -1.70944 D9 1.59523 -0.00033 0.00000 -0.00671 -0.00675 1.58848 D10 -1.54637 0.00567 0.00000 0.05506 0.05534 -1.49103 D11 -0.45143 0.00171 0.00000 0.01229 0.01212 -0.43930 D12 -0.07527 -0.00008 0.00000 0.00243 0.00262 -0.07266 D13 2.53020 0.00114 0.00000 0.00402 0.00409 2.53429 D14 2.98529 0.00203 0.00000 0.00370 0.00383 2.98912 D15 2.05110 0.00147 0.00000 0.01649 0.01644 2.06753 D16 -2.03568 0.00063 0.00000 0.00212 0.00214 -2.03354 D17 2.06471 0.00028 0.00000 0.00735 0.00749 2.07220 D18 2.51979 0.00116 0.00000 0.00703 0.00723 2.52702 D19 1.58560 0.00061 0.00000 0.01982 0.01983 1.60544 D20 -2.50117 -0.00023 0.00000 0.00545 0.00554 -2.49563 D21 3.09724 0.00053 0.00000 0.00157 0.00164 3.09888 D22 -2.73086 0.00141 0.00000 0.00125 0.00138 -2.72948 D23 2.61814 0.00086 0.00000 0.01404 0.01398 2.63212 D24 -1.46864 0.00001 0.00000 -0.00034 -0.00031 -1.46895 D25 -1.00937 0.00003 0.00000 0.00269 0.00237 -1.00700 D26 -0.00001 -0.00841 0.00000 -0.08301 -0.08369 -0.08370 D27 -3.14157 -0.00138 0.00000 -0.01288 -0.01304 3.12858 D28 1.53160 -0.00558 0.00000 -0.05375 -0.05402 1.47758 D29 3.14157 -0.00241 0.00000 -0.02124 -0.02160 3.11997 D30 0.00001 0.00462 0.00000 0.04889 0.04905 0.04906 D31 -1.61000 0.00042 0.00000 0.00802 0.00806 -1.60193 D32 -1.08318 -0.00464 0.00000 -0.04343 -0.04356 -1.12674 D33 2.05844 0.00240 0.00000 0.02670 0.02710 2.08554 D34 0.44843 -0.00181 0.00000 -0.01417 -0.01389 0.43454 D35 -1.46239 -0.00291 0.00000 -0.03261 -0.03312 -1.49551 D36 1.67923 0.00412 0.00000 0.03752 0.03753 1.71676 D37 0.06922 -0.00008 0.00000 -0.00334 -0.00346 0.06577 D38 -1.59374 -0.00050 0.00000 -0.01739 -0.01737 -1.61111 D39 -2.60463 -0.00123 0.00000 -0.01826 -0.01823 -2.62287 D40 -2.03793 -0.00165 0.00000 -0.01875 -0.01870 -2.05663 D41 2.49657 0.00038 0.00000 -0.00289 -0.00295 2.49362 D42 1.48568 -0.00035 0.00000 -0.00376 -0.00381 1.48187 D43 2.05238 -0.00078 0.00000 -0.00425 -0.00428 2.04810 D44 -2.08402 0.00005 0.00000 -0.00334 -0.00345 -2.08747 D45 -3.09491 -0.00068 0.00000 -0.00422 -0.00431 -3.09922 D46 -2.52821 -0.00110 0.00000 -0.00470 -0.00478 -2.53299 D47 -2.54230 -0.00097 0.00000 -0.00246 -0.00258 -2.54488 D48 2.73000 -0.00170 0.00000 -0.00333 -0.00345 2.72655 D49 -2.98649 -0.00213 0.00000 -0.00382 -0.00391 -2.99040 D50 -2.42176 -0.00130 0.00000 0.00075 0.00091 -2.42085 D51 2.43083 0.00083 0.00000 -0.00415 -0.00420 2.42663 D52 -3.13688 -0.00020 0.00000 -0.00114 -0.00115 -3.13803 D53 3.13216 0.00009 0.00000 0.00146 0.00146 3.13362 D54 1.70157 0.00222 0.00000 -0.00344 -0.00365 1.69792 D55 2.41705 0.00119 0.00000 -0.00043 -0.00060 2.41644 D56 -1.71688 -0.00178 0.00000 0.00746 0.00771 -1.70917 D57 3.13571 0.00035 0.00000 0.00256 0.00260 3.13831 D58 -2.43200 -0.00068 0.00000 0.00557 0.00565 -2.42635 D59 -2.50458 -0.00046 0.00000 0.00326 0.00330 -2.50128 D60 -1.48077 0.00013 0.00000 0.00208 0.00208 -1.47870 D61 -2.07703 0.00165 0.00000 0.01216 0.01221 -2.06482 D62 1.57451 0.00054 0.00000 0.02064 0.02053 1.59503 D63 2.59831 0.00113 0.00000 0.01945 0.01930 2.61761 D64 2.00206 0.00265 0.00000 0.02953 0.02944 2.03149 D65 2.06175 -0.00004 0.00000 0.00602 0.00614 2.06788 D66 3.08555 0.00056 0.00000 0.00484 0.00491 3.09046 D67 2.48929 0.00207 0.00000 0.01491 0.01505 2.50434 D68 2.52465 0.00069 0.00000 0.00403 0.00425 2.52889 D69 -2.73474 0.00128 0.00000 0.00285 0.00302 -2.73171 D70 2.95219 0.00280 0.00000 0.01292 0.01316 2.96535 D71 0.99431 0.00141 0.00000 0.00418 0.00463 0.99894 D72 1.95005 0.00079 0.00000 0.00464 0.00439 1.95444 D73 -2.51890 -0.00113 0.00000 -0.00517 -0.00529 -2.52419 D74 -2.98262 -0.00194 0.00000 -0.00301 -0.00325 -2.98586 D75 2.04648 -0.00076 0.00000 -0.00317 -0.00323 2.04325 D76 -2.02864 -0.00185 0.00000 -0.02047 -0.02035 -2.04900 D77 -2.06744 -0.00006 0.00000 -0.00535 -0.00546 -2.07290 D78 -2.53116 -0.00086 0.00000 -0.00319 -0.00342 -2.53457 D79 2.49794 0.00032 0.00000 -0.00336 -0.00340 2.49454 D80 -1.57719 -0.00077 0.00000 -0.02066 -0.02052 -1.59771 D81 -3.09449 -0.00059 0.00000 -0.00388 -0.00394 -3.09843 D82 2.72498 -0.00139 0.00000 -0.00172 -0.00190 2.72308 D83 1.47089 -0.00021 0.00000 -0.00188 -0.00188 1.46901 D84 -2.60424 -0.00130 0.00000 -0.01918 -0.01900 -2.62324 D85 -1.96752 -0.00003 0.00000 -0.00001 0.00031 -1.96721 D86 0.44843 -0.00181 0.00000 -0.01426 -0.01410 0.43433 D87 0.07022 -0.00009 0.00000 -0.00386 -0.00408 0.06614 D88 -1.60881 0.00007 0.00000 0.00412 0.00416 -1.60465 D89 1.53277 -0.00600 0.00000 -0.05704 -0.05722 1.47555 D90 -1.08432 -0.00428 0.00000 -0.04007 -0.04020 -1.12453 D91 -1.46253 -0.00255 0.00000 -0.02967 -0.03019 -1.49272 D92 -3.14157 -0.00239 0.00000 -0.02169 -0.02194 3.11968 D93 0.00002 -0.00846 0.00000 -0.08285 -0.08333 -0.08331 D94 2.05724 0.00252 0.00000 0.02734 0.02764 2.08489 D95 1.67903 0.00425 0.00000 0.03774 0.03766 1.71669 D96 0.00000 0.00440 0.00000 0.04572 0.04590 0.04590 D97 3.14159 -0.00166 0.00000 -0.01544 -0.01548 3.12610 D98 -0.45575 0.00188 0.00000 0.01531 0.01504 -0.44070 D99 1.06866 0.00469 0.00000 0.04456 0.04491 1.11356 D100 -2.07293 -0.00230 0.00000 -0.02573 -0.02631 -2.09924 D101 -0.08448 0.00012 0.00000 0.00616 0.00623 -0.07825 D102 1.43992 0.00293 0.00000 0.03541 0.03609 1.47601 D103 -1.70167 -0.00405 0.00000 -0.03488 -0.03512 -1.73679 D104 -1.52442 0.00552 0.00000 0.05383 0.05403 -1.47038 D105 -0.00001 0.00833 0.00000 0.08308 0.08390 0.08388 D106 3.14158 0.00134 0.00000 0.01280 0.01268 -3.12893 D107 1.61717 -0.00055 0.00000 -0.00732 -0.00737 1.60980 D108 3.14157 0.00226 0.00000 0.02193 0.02249 -3.11912 D109 -0.00002 -0.00472 0.00000 -0.04836 -0.04872 -0.04874 Item Value Threshold Converged? Maximum Force 0.013497 0.000450 NO RMS Force 0.003433 0.000300 NO Maximum Displacement 0.069426 0.001800 NO RMS Displacement 0.012460 0.001200 NO Predicted change in Energy=-1.219662D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203799 -0.592328 -1.988615 2 1 0 1.333041 -1.658310 -1.992463 3 1 0 2.094194 0.000639 -2.028067 4 6 0 -0.045051 -0.015101 -2.012225 5 1 0 -0.102126 1.059026 -2.026017 6 6 0 -1.224439 -0.720603 -1.948744 7 1 0 -1.242936 -1.794275 -1.951327 8 1 0 -2.173284 -0.223515 -1.958766 9 6 0 -1.154288 -0.719140 0.253261 10 1 0 -1.287836 0.346099 0.240177 11 1 0 -2.042389 -1.315211 0.301789 12 6 0 0.096217 -1.291441 0.285667 13 1 0 0.157159 -2.364969 0.318113 14 6 0 1.273659 -0.581293 0.209349 15 1 0 1.274768 0.490974 0.194804 16 1 0 2.215421 -1.089573 0.228629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073795 0.000000 3 H 1.070500 1.825578 0.000000 4 C 1.376000 2.144683 2.139362 0.000000 5 H 2.105662 3.073231 2.438034 1.075730 0.000000 6 C 2.431951 2.724319 3.397030 1.375761 2.105383 7 H 2.726276 2.579891 3.789993 2.145717 3.073818 8 H 3.397294 3.788679 4.273923 2.139081 2.437033 9 C 3.256173 3.480247 4.034251 2.618875 3.076366 10 H 3.472233 3.983884 4.086857 2.597748 2.655147 11 H 4.038099 4.095709 4.926562 3.321793 3.849715 12 C 2.624472 2.618052 3.318847 2.632358 3.302714 13 H 3.091715 2.687159 3.853929 3.315606 4.157633 14 C 2.199101 2.451829 2.453152 2.644799 3.095204 15 H 2.438421 3.067076 2.419306 2.620880 2.674054 16 H 2.487327 2.456685 2.509170 3.359412 3.882129 6 7 8 9 10 6 C 0.000000 7 H 1.073835 0.000000 8 H 1.071216 1.825621 0.000000 9 C 2.203122 2.454381 2.485369 0.000000 10 H 2.435826 3.063644 2.437997 1.073658 0.000000 11 H 2.467286 2.438270 2.513771 1.070691 1.825678 12 C 2.657551 2.655243 3.365795 1.375624 2.144577 13 H 3.122722 2.726961 3.898841 2.105433 3.073105 14 C 3.304129 3.531728 4.087804 2.432254 2.724383 15 H 3.508383 4.020831 4.127641 2.714426 2.567097 16 H 4.087753 4.148379 4.979506 3.390098 3.786039 11 12 13 14 15 11 H 0.000000 12 C 2.138799 0.000000 13 H 2.437266 1.075745 0.000000 14 C 3.397551 1.377136 2.107108 0.000000 15 H 3.778529 2.138748 3.069311 1.072366 0.000000 16 H 4.264412 2.129561 2.423032 1.070344 1.839592 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184490 -1.596452 0.264512 2 1 0 0.404256 -1.455697 1.306111 3 1 0 0.772045 -2.323291 -0.257458 4 6 0 -0.852630 -0.934617 -0.351714 5 1 0 -1.029305 -1.136435 -1.393468 6 6 0 -1.633022 0.019410 0.259464 7 1 0 -1.524587 0.257597 1.300920 8 1 0 -2.422755 0.515647 -0.267390 9 6 0 -0.184452 1.595929 -0.260135 10 1 0 -0.418153 1.445626 -1.297215 11 1 0 -0.764144 2.328639 0.262810 12 6 0 0.858935 0.938462 0.349309 13 1 0 1.050318 1.151410 1.386254 14 6 0 1.629169 -0.024758 -0.263432 15 1 0 1.496743 -0.264097 -1.300327 16 1 0 2.420643 -0.507249 0.271737 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4697634 4.0614552 2.4888619 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7832049645 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.586032855 A.U. after 14 cycles Convg = 0.5235D-08 -V/T = 2.0013 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 -0.005476259 0.005037791 0.032703695 2 1 -0.000643650 0.002152274 -0.012550433 3 1 0.000731955 0.000656952 -0.009784769 4 6 -0.001039779 0.002676433 -0.060967560 5 1 -0.000053571 0.000226742 0.000008894 6 6 0.008446618 0.005655886 0.032579935 7 1 0.000297342 0.002168001 -0.012288183 8 1 -0.000656805 0.000364815 -0.008221974 9 6 0.005676549 -0.005637721 -0.031640515 10 1 0.000547366 -0.002005416 0.013317045 11 1 -0.000719250 -0.000410514 0.009297510 12 6 -0.000327377 -0.002052667 0.059432065 13 1 0.000085457 -0.000171753 -0.000086191 14 6 -0.011583520 -0.009336004 -0.033208689 15 1 0.002306592 -0.001329963 0.013149262 16 1 0.002408335 0.002005147 0.008259907 ------------------------------------------------------------------- Cartesian Forces: Max 0.060967560 RMS 0.016425910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009514532 RMS 0.002175756 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= -1.44D-02 DEPred=-1.22D-02 R= 1.18D+00 SS= 1.41D+00 RLast= 4.08D-01 DXNew= 5.0454D-01 1.2254D+00 Trust test= 1.18D+00 RLast= 4.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.597 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.02415619 RMS(Int)= 0.00232993 Iteration 2 RMS(Cart)= 0.00123673 RMS(Int)= 0.00157912 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00157912 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00157912 Iteration 1 RMS(Cart)= 0.00007945 RMS(Int)= 0.00031874 Iteration 2 RMS(Cart)= 0.00006371 RMS(Int)= 0.00034312 Iteration 3 RMS(Cart)= 0.00005108 RMS(Int)= 0.00039243 Iteration 4 RMS(Cart)= 0.00004096 RMS(Int)= 0.00044505 Iteration 5 RMS(Cart)= 0.00003284 RMS(Int)= 0.00049300 Iteration 6 RMS(Cart)= 0.00002633 RMS(Int)= 0.00053415 Iteration 7 RMS(Cart)= 0.00002111 RMS(Int)= 0.00056850 Iteration 8 RMS(Cart)= 0.00001693 RMS(Int)= 0.00059675 Iteration 9 RMS(Cart)= 0.00001357 RMS(Int)= 0.00061981 Iteration 10 RMS(Cart)= 0.00001088 RMS(Int)= 0.00063852 Iteration 11 RMS(Cart)= 0.00000872 RMS(Int)= 0.00065365 Iteration 12 RMS(Cart)= 0.00000700 RMS(Int)= 0.00066587 Iteration 13 RMS(Cart)= 0.00000561 RMS(Int)= 0.00067571 Iteration 14 RMS(Cart)= 0.00000450 RMS(Int)= 0.00068363 Iteration 15 RMS(Cart)= 0.00000361 RMS(Int)= 0.00069000 Iteration 16 RMS(Cart)= 0.00000289 RMS(Int)= 0.00069512 Iteration 17 RMS(Cart)= 0.00000232 RMS(Int)= 0.00069923 Iteration 18 RMS(Cart)= 0.00000186 RMS(Int)= 0.00070253 Iteration 19 RMS(Cart)= 0.00000149 RMS(Int)= 0.00070518 Iteration 20 RMS(Cart)= 0.00000119 RMS(Int)= 0.00070731 Iteration 21 RMS(Cart)= 0.00000096 RMS(Int)= 0.00070901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02918 -0.00115 -0.00061 0.00000 -0.00060 2.02858 R2 2.02295 -0.00016 -0.00667 0.00000 -0.00612 2.01684 R3 2.60026 -0.00425 -0.04738 0.00000 -0.04548 2.55479 R4 4.95953 0.00251 0.12411 0.00000 0.12148 5.08101 R5 4.15570 -0.00155 0.00008 0.00000 0.00000 4.15570 R6 4.60795 -0.00050 0.03424 0.00000 0.03134 4.63928 R7 4.70037 0.00177 0.06890 0.00000 0.06597 4.76634 R8 4.94740 0.00351 0.17369 0.00000 0.17084 5.11824 R9 4.63329 -0.00102 0.01872 0.00000 0.01754 4.65082 R10 4.63579 0.00265 0.08780 0.00000 0.08587 4.72166 R11 2.03284 0.00023 0.00060 0.00000 0.00060 2.03344 R12 2.59981 -0.00469 -0.04828 0.00000 -0.04576 2.55405 R13 4.94896 0.00254 0.12409 0.00000 0.12164 5.07059 R14 4.90903 0.00385 0.18072 0.00000 0.17814 5.08717 R15 4.97444 0.00951 0.24671 0.00000 0.24327 5.21770 R16 4.99795 0.00118 0.09099 0.00000 0.08985 5.08779 R17 4.95275 0.00354 0.17116 0.00000 0.16767 5.12042 R18 2.02925 -0.00116 -0.00046 0.00000 0.00002 2.02927 R19 2.02430 -0.00013 -0.00396 0.00000 -0.00372 2.02058 R20 4.16330 -0.00129 0.00007 0.00000 0.00000 4.16330 R21 4.60304 -0.00053 0.02851 0.00000 0.02693 4.62998 R22 4.66249 0.00252 0.07933 0.00000 0.07788 4.74037 R23 5.02204 0.00112 0.08555 0.00000 0.08407 5.10612 R24 4.63811 -0.00064 0.02429 0.00000 0.02203 4.66013 R25 5.01768 0.00252 0.14131 0.00000 0.13881 5.15650 R26 4.69667 0.00173 0.06386 0.00000 0.06248 4.75915 R27 2.02892 -0.00126 -0.00113 0.00000 -0.00116 2.02776 R28 2.02331 -0.00015 -0.00595 0.00000 -0.00563 2.01768 R29 2.59955 -0.00457 -0.04880 0.00000 -0.04696 2.55259 R30 2.03286 0.00017 0.00066 0.00000 0.00066 2.03352 R31 2.60241 -0.00455 -0.04308 0.00000 -0.03958 2.56283 R32 2.02648 -0.00051 0.00894 0.00000 0.01035 2.03683 R33 2.02266 0.00037 0.00130 0.00000 0.00218 2.02484 A1 2.03716 -0.00042 -0.02562 0.00000 -0.02812 2.00904 A2 2.12424 0.00087 0.02038 0.00000 0.01614 2.14038 A3 2.02722 0.00032 0.00571 0.00000 0.00421 2.03142 A4 1.32409 0.00062 0.01192 0.00000 0.01162 1.33571 A5 2.11987 -0.00078 0.00142 0.00000 -0.00335 2.11653 A6 2.13000 0.00086 0.02335 0.00000 0.02348 2.15347 A7 1.33122 0.00168 0.03241 0.00000 0.03270 1.36392 A8 1.37485 0.00189 0.04070 0.00000 0.04042 1.41527 A9 2.05815 0.00216 0.04685 0.00000 0.04793 2.10607 A10 0.86936 -0.00077 -0.01372 0.00000 -0.01378 0.85558 A11 0.85782 -0.00139 -0.02397 0.00000 -0.02317 0.83465 A12 0.76524 -0.00062 -0.02122 0.00000 -0.02109 0.74415 A13 2.05697 0.00075 0.00012 0.00000 -0.00106 2.05591 A14 2.16776 -0.00176 -0.00321 0.00000 -0.01058 2.15718 A15 1.83050 -0.00346 -0.06086 0.00000 -0.06126 1.76924 A16 2.06878 -0.00385 -0.07302 0.00000 -0.07245 1.99632 A17 2.05686 0.00077 -0.00009 0.00000 -0.00144 2.05542 A18 1.83077 0.00082 0.00538 0.00000 0.00479 1.83556 A19 1.41709 0.00133 0.01853 0.00000 0.01742 1.43451 A20 2.09230 -0.00011 -0.02017 0.00000 -0.01908 2.07322 A21 1.82449 0.00093 0.00825 0.00000 0.00754 1.83203 A22 1.41487 0.00123 0.01729 0.00000 0.01639 1.43126 A23 1.85344 -0.00384 -0.07219 0.00000 -0.07272 1.78072 A24 2.08502 -0.00381 -0.07689 0.00000 -0.07643 2.00859 A25 0.96064 -0.00271 -0.04284 0.00000 -0.04167 0.91897 A26 1.08913 -0.00244 -0.03718 0.00000 -0.03551 1.05362 A27 0.84491 -0.00212 -0.04477 0.00000 -0.04210 0.80281 A28 1.09279 -0.00280 -0.04377 0.00000 -0.04210 1.05069 A29 1.02853 -0.00243 -0.03187 0.00000 -0.03003 0.99850 A30 0.83861 -0.00168 -0.03531 0.00000 -0.03320 0.80540 A31 2.12632 0.00128 0.02454 0.00000 0.01973 2.14604 A32 2.11874 -0.00096 -0.00084 0.00000 -0.00562 2.11313 A33 2.03742 0.00253 0.05798 0.00000 0.05885 2.09627 A34 2.03610 -0.00067 -0.02775 0.00000 -0.03037 2.00572 A35 2.02592 0.00025 0.00729 0.00000 0.00529 2.03121 A36 1.32382 0.00052 0.01025 0.00000 0.00963 1.33345 A37 1.35118 0.00152 0.02827 0.00000 0.02856 1.37973 A38 1.39664 0.00161 0.03527 0.00000 0.03484 1.43148 A39 2.15043 0.00041 0.01342 0.00000 0.01331 2.16374 A40 0.76298 -0.00059 -0.01725 0.00000 -0.01746 0.74552 A41 0.86511 -0.00101 -0.01700 0.00000 -0.01732 0.84779 A42 0.85802 -0.00152 -0.02715 0.00000 -0.02669 0.83133 A43 0.87113 -0.00111 -0.01978 0.00000 -0.01992 0.85121 A44 0.86338 -0.00166 -0.02993 0.00000 -0.02933 0.83405 A45 2.14147 0.00064 0.01784 0.00000 0.01785 2.15931 A46 0.75701 -0.00052 -0.01535 0.00000 -0.01549 0.74152 A47 2.00333 0.00035 0.01019 0.00000 0.00894 2.01227 A48 1.33552 0.00187 0.03588 0.00000 0.03602 1.37154 A49 1.30809 0.00057 0.01162 0.00000 0.01165 1.31973 A50 1.38094 0.00197 0.04241 0.00000 0.04213 1.42306 A51 2.06762 0.00200 0.04391 0.00000 0.04457 2.11220 A52 2.03726 -0.00051 -0.02543 0.00000 -0.02810 2.00916 A53 2.12484 0.00107 0.02157 0.00000 0.01725 2.14209 A54 2.11922 -0.00088 0.00011 0.00000 -0.00414 2.11509 A55 0.95686 -0.00264 -0.04221 0.00000 -0.04129 0.91557 A56 1.08515 -0.00264 -0.04101 0.00000 -0.03947 1.04568 A57 1.82596 -0.00334 -0.06028 0.00000 -0.06067 1.76529 A58 1.84218 0.00082 0.00608 0.00000 0.00544 1.84762 A59 0.84156 -0.00203 -0.04354 0.00000 -0.04096 0.80059 A60 1.08519 -0.00273 -0.04172 0.00000 -0.04040 1.04479 A61 1.02234 -0.00262 -0.03437 0.00000 -0.03288 0.98946 A62 2.05698 -0.00368 -0.06982 0.00000 -0.06941 1.98757 A63 1.42997 0.00131 0.01898 0.00000 0.01776 1.44774 A64 0.83567 -0.00189 -0.03865 0.00000 -0.03680 0.79887 A65 2.10975 -0.00016 -0.02150 0.00000 -0.02049 2.08926 A66 1.84198 0.00084 0.00620 0.00000 0.00560 1.84757 A67 1.84162 -0.00384 -0.07086 0.00000 -0.07144 1.77018 A68 1.43538 0.00121 0.01574 0.00000 0.01484 1.45022 A69 2.07393 -0.00410 -0.08045 0.00000 -0.07989 1.99404 A70 2.05712 0.00074 0.00042 0.00000 -0.00066 2.05646 A71 2.16686 -0.00181 -0.00501 0.00000 -0.01222 2.15464 A72 2.05765 0.00083 0.00147 0.00000 0.00014 2.05778 A73 0.76273 -0.00051 -0.01701 0.00000 -0.01722 0.74552 A74 0.86556 -0.00094 -0.01656 0.00000 -0.01698 0.84858 A75 2.01200 0.00034 0.01120 0.00000 0.00793 2.01993 A76 1.35540 0.00176 0.03482 0.00000 0.03381 1.38921 A77 0.86306 -0.00145 -0.02824 0.00000 -0.02775 0.83530 A78 2.04750 0.00259 0.05607 0.00000 0.05642 2.10392 A79 1.31821 0.00027 0.00652 0.00000 0.00595 1.32416 A80 1.40481 0.00142 0.03142 0.00000 0.03030 1.43511 A81 2.15976 0.00053 0.01533 0.00000 0.01386 2.17362 A82 2.11444 0.00202 0.04009 0.00000 0.03464 2.14908 A83 2.10181 -0.00044 0.01482 0.00000 0.01001 2.11181 A84 2.06481 -0.00195 -0.05917 0.00000 -0.06146 2.00335 D1 -3.12134 0.00218 0.04045 0.00000 0.04193 -3.07941 D2 0.08233 0.00691 0.16463 0.00000 0.16751 0.24984 D3 1.13406 0.00322 0.07819 0.00000 0.07895 1.21301 D4 1.50070 0.00226 0.05918 0.00000 0.06194 1.56264 D5 -0.04830 -0.00384 -0.09661 0.00000 -0.09772 -0.14602 D6 -3.12781 0.00089 0.02757 0.00000 0.02785 -3.09996 D7 -2.07609 -0.00280 -0.05887 0.00000 -0.06070 -2.13679 D8 -1.70944 -0.00375 -0.07788 0.00000 -0.07772 -1.78716 D9 1.58848 -0.00042 -0.01350 0.00000 -0.01373 1.57476 D10 -1.49103 0.00431 0.11068 0.00000 0.11185 -1.37918 D11 -0.43930 0.00062 0.02425 0.00000 0.02329 -0.41601 D12 -0.07266 -0.00034 0.00524 0.00000 0.00628 -0.06638 D13 2.53429 0.00047 0.00819 0.00000 0.00858 2.54287 D14 2.98912 0.00074 0.00766 0.00000 0.00842 2.99753 D15 2.06753 0.00094 0.03287 0.00000 0.03267 2.10021 D16 -2.03354 0.00048 0.00428 0.00000 0.00440 -2.02914 D17 2.07220 -0.00007 0.01498 0.00000 0.01571 2.08791 D18 2.52702 0.00020 0.01445 0.00000 0.01555 2.54258 D19 1.60544 0.00041 0.03967 0.00000 0.03981 1.64525 D20 -2.49563 -0.00006 0.01107 0.00000 0.01154 -2.48409 D21 3.09888 0.00009 0.00328 0.00000 0.00369 3.10257 D22 -2.72948 0.00037 0.00275 0.00000 0.00353 -2.72595 D23 2.63212 0.00057 0.02797 0.00000 0.02779 2.65991 D24 -1.46895 0.00010 -0.00063 0.00000 -0.00049 -1.46944 D25 -1.00700 0.00123 0.00475 0.00000 0.00307 -1.00393 D26 -0.08370 -0.00705 -0.16738 0.00000 -0.17080 -0.25450 D27 3.12858 -0.00098 -0.02607 0.00000 -0.02669 3.10189 D28 1.47758 -0.00419 -0.10804 0.00000 -0.10921 1.36837 D29 3.11997 -0.00232 -0.04321 0.00000 -0.04527 3.07470 D30 0.04906 0.00375 0.09810 0.00000 0.09884 0.14790 D31 -1.60193 0.00054 0.01613 0.00000 0.01632 -1.58562 D32 -1.12674 -0.00351 -0.08711 0.00000 -0.08783 -1.21457 D33 2.08554 0.00256 0.05419 0.00000 0.05629 2.14183 D34 0.43454 -0.00065 -0.02778 0.00000 -0.02623 0.40831 D35 -1.49551 -0.00249 -0.06625 0.00000 -0.06921 -1.56472 D36 1.71676 0.00358 0.07506 0.00000 0.07491 1.79167 D37 0.06577 0.00037 -0.00691 0.00000 -0.00762 0.05815 D38 -1.61111 -0.00025 -0.03474 0.00000 -0.03469 -1.64580 D39 -2.62287 -0.00082 -0.03647 0.00000 -0.03641 -2.65928 D40 -2.05663 -0.00107 -0.03740 0.00000 -0.03722 -2.09386 D41 2.49362 0.00023 -0.00590 0.00000 -0.00622 2.48740 D42 1.48187 -0.00034 -0.00763 0.00000 -0.00794 1.47393 D43 2.04810 -0.00059 -0.00856 0.00000 -0.00875 2.03935 D44 -2.08747 0.00035 -0.00689 0.00000 -0.00743 -2.09490 D45 -3.09922 -0.00022 -0.00862 0.00000 -0.00915 -3.10838 D46 -2.53299 -0.00047 -0.00955 0.00000 -0.00996 -2.54295 D47 -2.54488 0.00009 -0.00516 0.00000 -0.00584 -2.55072 D48 2.72655 -0.00049 -0.00689 0.00000 -0.00756 2.71899 D49 -2.99040 -0.00074 -0.00782 0.00000 -0.00837 -2.99877 D50 -2.42085 -0.00063 0.00182 0.00000 0.00270 -2.41815 D51 2.42663 0.00038 -0.00840 0.00000 -0.00866 2.41797 D52 -3.13803 -0.00009 -0.00230 0.00000 -0.00236 -3.14039 D53 3.13362 0.00005 0.00292 0.00000 0.00289 3.13651 D54 1.69792 0.00105 -0.00730 0.00000 -0.00847 1.68945 D55 2.41644 0.00058 -0.00121 0.00000 -0.00217 2.41428 D56 -1.70917 -0.00075 0.01543 0.00000 0.01683 -1.69234 D57 3.13831 0.00025 0.00521 0.00000 0.00547 -3.13940 D58 -2.42635 -0.00022 0.01131 0.00000 0.01178 -2.41457 D59 -2.50128 -0.00025 0.00660 0.00000 0.00679 -2.49449 D60 -1.47870 0.00018 0.00415 0.00000 0.00418 -1.47452 D61 -2.06482 0.00114 0.02442 0.00000 0.02467 -2.04014 D62 1.59503 0.00036 0.04105 0.00000 0.04048 1.63551 D63 2.61761 0.00080 0.03860 0.00000 0.03786 2.65548 D64 2.03149 0.00176 0.05887 0.00000 0.05836 2.08985 D65 2.06788 -0.00020 0.01228 0.00000 0.01287 2.08076 D66 3.09046 0.00023 0.00983 0.00000 0.01026 3.10072 D67 2.50434 0.00119 0.03010 0.00000 0.03076 2.53510 D68 2.52889 -0.00004 0.00849 0.00000 0.00965 2.53855 D69 -2.73171 0.00040 0.00604 0.00000 0.00704 -2.72467 D70 2.96535 0.00136 0.02631 0.00000 0.02754 2.99289 D71 0.99894 -0.00034 0.00926 0.00000 0.01159 1.01053 D72 1.95444 0.00153 0.00878 0.00000 0.00744 1.96187 D73 -2.52419 -0.00053 -0.01058 0.00000 -0.01127 -2.53546 D74 -2.98586 -0.00073 -0.00650 0.00000 -0.00787 -2.99374 D75 2.04325 -0.00052 -0.00646 0.00000 -0.00681 2.03645 D76 -2.04900 -0.00117 -0.04070 0.00000 -0.04013 -2.08913 D77 -2.07290 0.00016 -0.01092 0.00000 -0.01148 -2.08439 D78 -2.53457 -0.00003 -0.00683 0.00000 -0.00809 -2.54266 D79 2.49454 0.00018 -0.00680 0.00000 -0.00702 2.48752 D80 -1.59771 -0.00047 -0.04104 0.00000 -0.04035 -1.63805 D81 -3.09843 -0.00022 -0.00788 0.00000 -0.00824 -3.10667 D82 2.72308 -0.00042 -0.00379 0.00000 -0.00484 2.71824 D83 1.46901 -0.00021 -0.00376 0.00000 -0.00377 1.46524 D84 -2.62324 -0.00086 -0.03800 0.00000 -0.03710 -2.66034 D85 -1.96721 -0.00106 0.00062 0.00000 0.00229 -1.96493 D86 0.43433 -0.00072 -0.02820 0.00000 -0.02731 0.40702 D87 0.06614 0.00020 -0.00816 0.00000 -0.00944 0.05670 D88 -1.60465 0.00025 0.00833 0.00000 0.00858 -1.59607 D89 1.47555 -0.00444 -0.11445 0.00000 -0.11502 1.36052 D90 -1.12453 -0.00326 -0.08040 0.00000 -0.08118 -1.20571 D91 -1.49272 -0.00234 -0.06037 0.00000 -0.06330 -1.55602 D92 3.11968 -0.00229 -0.04388 0.00000 -0.04529 3.07439 D93 -0.08331 -0.00698 -0.16666 0.00000 -0.16889 -0.25220 D94 2.08489 0.00266 0.05528 0.00000 0.05686 2.14175 D95 1.71669 0.00357 0.07532 0.00000 0.07474 1.79143 D96 0.04590 0.00363 0.09181 0.00000 0.09276 0.13866 D97 3.12610 -0.00106 -0.03097 0.00000 -0.03085 3.09525 D98 -0.44070 0.00068 0.03009 0.00000 0.02862 -0.41209 D99 1.11356 0.00359 0.08981 0.00000 0.09181 1.20538 D100 -2.09924 -0.00256 -0.05262 0.00000 -0.05581 -2.15505 D101 -0.07825 -0.00024 0.01246 0.00000 0.01295 -0.06531 D102 1.47601 0.00267 0.07218 0.00000 0.07614 1.55216 D103 -1.73679 -0.00347 -0.07025 0.00000 -0.07148 -1.80827 D104 -1.47038 0.00408 0.10807 0.00000 0.10878 -1.36161 D105 0.08388 0.00699 0.16779 0.00000 0.17197 0.25586 D106 -3.12893 0.00085 0.02536 0.00000 0.02435 -3.10457 D107 1.60980 -0.00061 -0.01474 0.00000 -0.01494 1.59486 D108 -3.11912 0.00230 0.04498 0.00000 0.04826 -3.07086 D109 -0.04874 -0.00385 -0.09745 0.00000 -0.09936 -0.14811 Item Value Threshold Converged? Maximum Force 0.009996 0.000450 NO RMS Force 0.002164 0.000300 NO Maximum Displacement 0.136554 0.001800 NO RMS Displacement 0.024717 0.001200 NO Predicted change in Energy=-1.600740D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.182425 -0.573546 -1.991728 2 1 0 1.335302 -1.635523 -2.026236 3 1 0 2.069691 0.014502 -2.069253 4 6 0 -0.043083 -0.010035 -2.082914 5 1 0 -0.101469 1.064319 -2.098278 6 6 0 -1.196246 -0.701382 -1.945325 7 1 0 -1.242154 -1.773704 -1.979403 8 1 0 -2.143963 -0.208247 -1.989373 9 6 0 -1.136021 -0.739227 0.256649 10 1 0 -1.291937 0.322201 0.278636 11 1 0 -2.022118 -1.329249 0.338590 12 6 0 0.089058 -1.299687 0.354904 13 1 0 0.148992 -2.373616 0.387492 14 6 0 1.243601 -0.603835 0.206313 15 1 0 1.289308 0.472849 0.226531 16 1 0 2.194523 -1.094840 0.258958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073479 0.000000 3 H 1.067264 1.806589 0.000000 4 C 1.351936 2.131988 2.112960 0.000000 5 H 2.083828 3.059191 2.411823 1.076049 0.000000 6 C 2.382556 2.699612 3.345772 1.351546 2.083178 7 H 2.705387 2.581583 3.764847 2.135186 3.060992 8 H 3.346387 3.760819 4.220293 2.112282 2.408955 9 C 3.233859 3.481716 4.031689 2.683242 3.141458 10 H 3.475541 4.005934 4.111910 2.692014 2.760014 11 H 4.033680 4.118067 4.934195 3.394199 3.918723 12 C 2.688757 2.708456 3.395076 2.761090 3.412173 13 H 3.157360 2.788941 3.927823 3.424371 4.249845 14 C 2.199101 2.461110 2.498593 2.692344 3.146918 15 H 2.455003 3.085823 2.467733 2.709608 2.772875 16 H 2.522237 2.500542 2.582013 3.415852 3.935747 6 7 8 9 10 6 C 0.000000 7 H 1.073846 0.000000 8 H 1.069247 1.806658 0.000000 9 C 2.203122 2.466036 2.518431 0.000000 10 H 2.450078 3.081240 2.480159 1.073044 0.000000 11 H 2.508496 2.485755 2.586678 1.067712 1.806667 12 C 2.702041 2.728701 3.416614 1.350773 2.131545 13 H 3.169868 2.810227 3.949170 2.083172 3.058685 14 C 3.254522 3.510688 4.056243 2.384002 2.700320 15 H 3.503391 4.039981 4.142640 2.711504 2.586162 16 H 4.063371 4.157147 4.966235 3.349476 3.763482 11 12 13 14 15 11 H 0.000000 12 C 2.111446 0.000000 13 H 2.409733 1.076094 0.000000 14 C 3.347932 1.356193 2.088808 0.000000 15 H 3.771691 2.144519 3.070601 1.077843 0.000000 16 H 4.223903 2.117581 2.415779 1.071499 1.810556 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974911 -1.263628 0.260097 2 1 0 -0.732949 -1.338479 1.303270 3 1 0 -1.094234 -2.196097 -0.245190 4 6 0 -1.335715 -0.098418 -0.322858 5 1 0 -1.618266 -0.123039 -1.360856 6 6 0 -1.162876 1.111494 0.254129 7 1 0 -0.940028 1.234778 1.297338 8 1 0 -1.430338 2.010769 -0.258761 9 6 0 0.974870 1.264135 -0.256250 10 1 0 0.720640 1.340853 -1.295916 11 1 0 1.099059 2.196013 0.249899 12 6 0 1.341697 0.099793 0.321967 13 1 0 1.640914 0.124484 1.355329 14 6 0 1.157314 -1.112876 -0.256562 15 1 0 0.920027 -1.237608 -1.300536 16 1 0 1.432898 -2.014675 0.252282 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6257571 3.9081325 2.4564805 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0066482701 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.601971746 A.U. after 14 cycles Convg = 0.7661D-08 -V/T = 2.0004 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 0.023594200 -0.009426994 0.027675352 2 1 -0.002796606 0.001105061 -0.008939019 3 1 0.003472944 0.002649552 -0.006756071 4 6 -0.002276935 0.020318681 -0.033372003 5 1 -0.000080108 0.000468438 -0.001829499 6 6 -0.021030518 -0.010698316 0.026344838 7 1 0.002953598 0.001650080 -0.008572830 8 1 -0.002768499 0.001650105 -0.005388095 9 6 -0.023618373 0.008523410 -0.025934522 10 1 0.002768639 -0.000851400 0.009268321 11 1 -0.003338205 -0.002349947 0.006379526 12 6 0.004478770 -0.017667497 0.032625775 13 1 0.000471541 -0.000225979 0.001583204 14 6 0.020364524 0.010358660 -0.027693543 15 1 -0.003451504 -0.004635111 0.009274629 16 1 0.001256533 -0.000868742 0.005333936 ------------------------------------------------------------------- Cartesian Forces: Max 0.033372003 RMS 0.013516115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015006964 RMS 0.002864001 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. Eigenvalues --- 0.01514 0.01925 0.01938 0.02755 0.02986 Eigenvalues --- 0.03535 0.03891 0.03939 0.04018 0.04151 Eigenvalues --- 0.04625 0.04782 0.05031 0.05126 0.05328 Eigenvalues --- 0.05821 0.06058 0.06127 0.06409 0.06450 Eigenvalues --- 0.07043 0.07942 0.09187 0.09419 0.09931 Eigenvalues --- 0.10620 0.25889 0.26082 0.26478 0.26908 Eigenvalues --- 0.27953 0.28635 0.29739 0.29871 0.32084 Eigenvalues --- 0.32685 0.32768 0.36529 0.36535 0.39034 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.19571187D-02 EMin= 1.51435335D-02 Quartic linear search produced a step of 0.42513. Iteration 1 RMS(Cart)= 0.02048316 RMS(Int)= 0.00115964 Iteration 2 RMS(Cart)= 0.00052688 RMS(Int)= 0.00096258 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00096258 Iteration 1 RMS(Cart)= 0.00001159 RMS(Int)= 0.00004601 Iteration 2 RMS(Cart)= 0.00000926 RMS(Int)= 0.00004957 Iteration 3 RMS(Cart)= 0.00000739 RMS(Int)= 0.00005673 Iteration 4 RMS(Cart)= 0.00000590 RMS(Int)= 0.00006433 Iteration 5 RMS(Cart)= 0.00000471 RMS(Int)= 0.00007121 Iteration 6 RMS(Cart)= 0.00000376 RMS(Int)= 0.00007709 Iteration 7 RMS(Cart)= 0.00000300 RMS(Int)= 0.00008197 Iteration 8 RMS(Cart)= 0.00000240 RMS(Int)= 0.00008597 Iteration 9 RMS(Cart)= 0.00000191 RMS(Int)= 0.00008921 Iteration 10 RMS(Cart)= 0.00000153 RMS(Int)= 0.00009184 Iteration 11 RMS(Cart)= 0.00000122 RMS(Int)= 0.00009395 Iteration 12 RMS(Cart)= 0.00000097 RMS(Int)= 0.00009565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02858 -0.00144 -0.00025 -0.00361 -0.00420 2.02438 R2 2.01684 0.00445 -0.00260 0.01214 0.00980 2.02664 R3 2.55479 0.01486 -0.01933 0.05507 0.03629 2.59108 R4 5.08101 0.00513 0.05165 0.06971 0.12032 5.20133 R5 4.15570 -0.00431 0.00000 0.00000 0.00001 4.15571 R6 4.63928 -0.00105 0.01332 0.02263 0.03517 4.67445 R7 4.76634 -0.00173 0.02805 0.02356 0.05035 4.81669 R8 5.11824 0.00391 0.07263 0.08486 0.15767 5.27591 R9 4.65082 -0.00052 0.00746 0.02621 0.03352 4.68434 R10 4.72166 -0.00023 0.03651 0.03439 0.07031 4.79197 R11 2.03344 0.00050 0.00026 0.00156 0.00181 2.03525 R12 2.55405 0.01440 -0.01945 0.05259 0.03407 2.58813 R13 5.07059 0.00560 0.05171 0.07207 0.12295 5.19354 R14 5.08717 0.00438 0.07573 0.08648 0.16263 5.24980 R15 5.21770 0.00550 0.10342 0.10338 0.20692 5.42462 R16 5.08779 0.00553 0.03820 0.06886 0.10667 5.19446 R17 5.12042 0.00342 0.07128 0.07590 0.14743 5.26785 R18 2.02927 -0.00144 0.00001 -0.00397 -0.00415 2.02513 R19 2.02058 0.00382 -0.00158 0.00873 0.00730 2.02788 R20 4.16330 -0.00445 0.00000 0.00000 -0.00001 4.16329 R21 4.62998 -0.00028 0.01145 0.02728 0.03836 4.66834 R22 4.74037 -0.00064 0.03311 0.03225 0.06491 4.80528 R23 5.10612 0.00577 0.03574 0.06913 0.10418 5.21030 R24 4.66013 -0.00056 0.00936 0.02333 0.03232 4.69245 R25 5.15650 0.00415 0.05901 0.07752 0.13701 5.29351 R26 4.75915 -0.00125 0.02656 0.02587 0.05195 4.81110 R27 2.02776 -0.00118 -0.00049 -0.00281 -0.00368 2.02407 R28 2.01768 0.00443 -0.00239 0.01143 0.00921 2.02689 R29 2.55259 0.01501 -0.01996 0.05535 0.03584 2.58843 R30 2.03352 0.00030 0.00028 0.00095 0.00123 2.03475 R31 2.56283 0.01251 -0.01683 0.04557 0.03004 2.59287 R32 2.03683 -0.00339 0.00440 -0.01177 -0.00725 2.02958 R33 2.02484 0.00255 0.00093 0.00409 0.00546 2.03030 A1 2.00904 0.00336 -0.01195 0.00880 -0.00534 2.00370 A2 2.14038 -0.00442 0.00686 -0.01946 -0.01596 2.12441 A3 2.03142 0.00220 0.00179 0.01252 0.01402 2.04544 A4 1.33571 0.00297 0.00494 0.01982 0.02505 1.36076 A5 2.11653 0.00042 -0.00142 0.00088 -0.00384 2.11268 A6 2.15347 0.00306 0.00998 0.01721 0.02693 2.18040 A7 1.36392 0.00270 0.01390 0.02364 0.03791 1.40182 A8 1.41527 0.00041 0.01719 0.01508 0.03223 1.44750 A9 2.10607 0.00102 0.02038 0.01580 0.03641 2.14248 A10 0.85558 0.00021 -0.00586 -0.00849 -0.01484 0.84074 A11 0.83465 0.00269 -0.00985 0.00148 -0.00844 0.82621 A12 0.74415 0.00100 -0.00896 -0.00242 -0.01157 0.73258 A13 2.05591 -0.00053 -0.00045 -0.00508 -0.00614 2.04977 A14 2.15718 0.00089 -0.00450 0.00371 -0.00597 2.15120 A15 1.76924 0.00142 -0.02604 -0.01065 -0.03697 1.73228 A16 1.99632 -0.00040 -0.03080 -0.02325 -0.05381 1.94252 A17 2.05542 -0.00065 -0.00061 -0.00481 -0.00613 2.04929 A18 1.83556 0.00036 0.00204 0.00440 0.00604 1.84159 A19 1.43451 0.00088 0.00741 0.01081 0.01760 1.45211 A20 2.07322 0.00127 -0.00811 0.00043 -0.00749 2.06573 A21 1.83203 0.00054 0.00321 0.00516 0.00790 1.83993 A22 1.43126 0.00144 0.00697 0.01263 0.01903 1.45029 A23 1.78072 0.00115 -0.03092 -0.01274 -0.04390 1.73681 A24 2.00859 -0.00103 -0.03249 -0.02751 -0.05971 1.94888 A25 0.91897 0.00454 -0.01772 0.00724 -0.01066 0.90831 A26 1.05362 0.00223 -0.01509 -0.00477 -0.01970 1.03392 A27 0.80281 0.00078 -0.01790 -0.01023 -0.02721 0.77560 A28 1.05069 0.00268 -0.01790 -0.00203 -0.01980 1.03089 A29 0.99850 0.00131 -0.01277 -0.00798 -0.02058 0.97792 A30 0.80540 -0.00008 -0.01412 -0.01383 -0.02720 0.77821 A31 2.14604 -0.00482 0.00839 -0.02258 -0.01781 2.12823 A32 2.11313 0.00056 -0.00239 0.00277 -0.00287 2.11026 A33 2.09627 0.00162 0.02502 0.01892 0.04401 2.14028 A34 2.00572 0.00358 -0.01291 0.01027 -0.00469 2.00103 A35 2.03121 0.00269 0.00225 0.01259 0.01442 2.04563 A36 1.33345 0.00298 0.00410 0.01885 0.02321 1.35666 A37 1.37973 0.00199 0.01214 0.01797 0.03044 1.41018 A38 1.43148 -0.00014 0.01481 0.01072 0.02540 1.45688 A39 2.16374 0.00319 0.00566 0.01571 0.02099 2.18473 A40 0.74552 0.00152 -0.00742 -0.00133 -0.00915 0.73637 A41 0.84779 0.00107 -0.00736 -0.00396 -0.01195 0.83584 A42 0.83133 0.00345 -0.01135 0.00413 -0.00742 0.82391 A43 0.85121 0.00092 -0.00847 -0.00530 -0.01437 0.83685 A44 0.83405 0.00326 -0.01247 0.00339 -0.00925 0.82480 A45 2.15931 0.00329 0.00759 0.01767 0.02489 2.18421 A46 0.74152 0.00150 -0.00658 -0.00061 -0.00757 0.73395 A47 2.01227 0.00270 0.00380 0.01441 0.01793 2.03021 A48 1.37154 0.00231 0.01531 0.02150 0.03709 1.40863 A49 1.31973 0.00297 0.00495 0.01959 0.02498 1.34471 A50 1.42306 0.00008 0.01791 0.01336 0.03122 1.45428 A51 2.11220 0.00138 0.01895 0.01669 0.03560 2.14779 A52 2.00916 0.00328 -0.01194 0.00806 -0.00606 2.00310 A53 2.14209 -0.00466 0.00733 -0.02002 -0.01608 2.12601 A54 2.11509 0.00072 -0.00176 0.00239 -0.00240 2.11268 A55 0.91557 0.00482 -0.01755 0.00832 -0.00952 0.90605 A56 1.04568 0.00275 -0.01678 -0.00225 -0.01897 1.02670 A57 1.76529 0.00160 -0.02579 -0.00959 -0.03562 1.72967 A58 1.84762 0.00022 0.00231 0.00300 0.00492 1.85254 A59 0.80059 0.00079 -0.01742 -0.01009 -0.02662 0.77397 A60 1.04479 0.00289 -0.01717 -0.00148 -0.01864 1.02615 A61 0.98946 0.00164 -0.01398 -0.00650 -0.02044 0.96901 A62 1.98757 -0.00028 -0.02951 -0.02271 -0.05197 1.93560 A63 1.44774 0.00078 0.00755 0.00948 0.01639 1.46413 A64 0.79887 0.00060 -0.01564 -0.01061 -0.02570 0.77318 A65 2.08926 0.00129 -0.00871 0.00042 -0.00814 2.08111 A66 1.84757 0.00041 0.00238 0.00496 0.00692 1.85449 A67 1.77018 0.00161 -0.03037 -0.01059 -0.04128 1.72890 A68 1.45022 0.00098 0.00631 0.01108 0.01687 1.46708 A69 1.99404 -0.00032 -0.03396 -0.02411 -0.05785 1.93619 A70 2.05646 -0.00062 -0.00028 -0.00411 -0.00499 2.05147 A71 2.15464 0.00113 -0.00520 0.00541 -0.00478 2.14985 A72 2.05778 -0.00077 0.00006 -0.00728 -0.00790 2.04988 A73 0.74552 0.00148 -0.00732 -0.00125 -0.00900 0.73652 A74 0.84858 0.00110 -0.00722 -0.00387 -0.01178 0.83680 A75 2.01993 0.00275 0.00337 0.01393 0.01642 2.03635 A76 1.38921 0.00199 0.01437 0.01804 0.03211 1.42132 A77 0.83530 0.00336 -0.01180 0.00369 -0.00831 0.82700 A78 2.10392 0.00179 0.02399 0.01957 0.04339 2.14731 A79 1.32416 0.00311 0.00253 0.02039 0.02317 1.34733 A80 1.43511 -0.00006 0.01288 0.01109 0.02350 1.45861 A81 2.17362 0.00322 0.00589 0.01574 0.02063 2.19425 A82 2.14908 -0.00492 0.01473 -0.02436 -0.01361 2.13547 A83 2.11181 0.00044 0.00426 0.00259 0.00349 2.11530 A84 2.00335 0.00372 -0.02613 0.01160 -0.01639 1.98696 D1 -3.07941 0.00166 0.01783 0.02606 0.04385 -3.03556 D2 0.24984 0.00362 0.07121 0.06574 0.13653 0.38636 D3 1.21301 0.00053 0.03356 0.03011 0.06320 1.27621 D4 1.56264 0.00107 0.02633 0.02826 0.05491 1.61755 D5 -0.14602 -0.00180 -0.04154 -0.03122 -0.07268 -0.21870 D6 -3.09996 0.00016 0.01184 0.00846 0.01999 -3.07996 D7 -2.13679 -0.00294 -0.02580 -0.02717 -0.05333 -2.19012 D8 -1.78716 -0.00240 -0.03304 -0.02902 -0.06162 -1.84878 D9 1.57476 -0.00023 -0.00584 0.00100 -0.00433 1.57043 D10 -1.37918 0.00173 0.04755 0.04068 0.08835 -1.29083 D11 -0.41601 -0.00137 0.00990 0.00506 0.01503 -0.40098 D12 -0.06638 -0.00083 0.00267 0.00320 0.00673 -0.05965 D13 2.54287 -0.00084 0.00365 -0.00204 0.00203 2.54490 D14 2.99753 -0.00203 0.00358 -0.00715 -0.00294 2.99459 D15 2.10021 0.00022 0.01389 0.01140 0.02539 2.12560 D16 -2.02914 0.00037 0.00187 0.00355 0.00552 -2.02362 D17 2.08791 -0.00090 0.00668 -0.00055 0.00664 2.09455 D18 2.54258 -0.00209 0.00661 -0.00566 0.00168 2.54425 D19 1.64525 0.00016 0.01693 0.01289 0.03000 1.67525 D20 -2.48409 0.00031 0.00490 0.00504 0.01014 -2.47396 D21 3.10257 -0.00082 0.00157 -0.00021 0.00183 3.10440 D22 -2.72595 -0.00201 0.00150 -0.00531 -0.00313 -2.72908 D23 2.65991 0.00024 0.01181 0.01324 0.02519 2.68510 D24 -1.46944 0.00039 -0.00021 0.00538 0.00533 -1.46411 D25 -1.00393 0.00388 0.00131 0.01652 0.01675 -0.98717 D26 -0.25450 -0.00362 -0.07261 -0.06355 -0.13577 -0.39027 D27 3.10189 -0.00015 -0.01135 -0.00951 -0.02063 3.08125 D28 1.36837 -0.00149 -0.04643 -0.03930 -0.08588 1.28249 D29 3.07470 -0.00167 -0.01925 -0.02386 -0.04311 3.03158 D30 0.14790 0.00180 0.04202 0.03019 0.07202 0.21992 D31 -1.58562 0.00046 0.00694 0.00040 0.00677 -1.57884 D32 -1.21457 -0.00054 -0.03734 -0.02838 -0.06493 -1.27949 D33 2.14183 0.00293 0.02393 0.02566 0.05021 2.19203 D34 0.40831 0.00160 -0.01115 -0.00413 -0.01504 0.39327 D35 -1.56472 -0.00080 -0.02942 -0.02612 -0.05574 -1.62046 D36 1.79167 0.00267 0.03184 0.02793 0.05940 1.85107 D37 0.05815 0.00134 -0.00324 -0.00186 -0.00585 0.05230 D38 -1.64580 0.00006 -0.01475 -0.01147 -0.02635 -1.67216 D39 -2.65928 -0.00008 -0.01548 -0.01178 -0.02743 -2.68671 D40 -2.09386 -0.00017 -0.01582 -0.01116 -0.02708 -2.12094 D41 2.48740 -0.00014 -0.00264 -0.00279 -0.00557 2.48184 D42 1.47393 -0.00028 -0.00337 -0.00310 -0.00664 1.46729 D43 2.03935 -0.00037 -0.00372 -0.00247 -0.00630 2.03305 D44 -2.09490 0.00108 -0.00316 0.00179 -0.00183 -2.09673 D45 -3.10838 0.00094 -0.00389 0.00148 -0.00291 -3.11128 D46 -2.54295 0.00085 -0.00424 0.00211 -0.00256 -2.54552 D47 -2.55072 0.00248 -0.00248 0.00762 0.00453 -2.54619 D48 2.71899 0.00234 -0.00321 0.00731 0.00346 2.72245 D49 -2.99877 0.00225 -0.00356 0.00793 0.00380 -2.99497 D50 -2.41815 0.00084 0.00115 0.00439 0.00584 -2.41232 D51 2.41797 -0.00066 -0.00368 -0.00272 -0.00646 2.41151 D52 -3.14039 0.00014 -0.00100 0.00226 0.00122 -3.13917 D53 3.13651 -0.00008 0.00123 -0.00071 0.00051 3.13702 D54 1.68945 -0.00158 -0.00360 -0.00782 -0.01179 1.67766 D55 2.41428 -0.00077 -0.00092 -0.00284 -0.00411 2.41017 D56 -1.69234 0.00146 0.00715 0.00689 0.01454 -1.67780 D57 -3.13940 -0.00004 0.00233 -0.00022 0.00225 -3.13715 D58 -2.41457 0.00077 0.00501 0.00476 0.00992 -2.40465 D59 -2.49449 0.00034 0.00289 0.00569 0.00868 -2.48581 D60 -1.47452 0.00027 0.00178 0.00415 0.00592 -1.46860 D61 -2.04014 0.00027 0.01049 0.00426 0.01492 -2.02523 D62 1.63551 0.00031 0.01721 0.01472 0.03186 1.66738 D63 2.65548 0.00024 0.01610 0.01318 0.02911 2.68458 D64 2.08985 0.00024 0.02481 0.01329 0.03810 2.12796 D65 2.08076 -0.00046 0.00547 0.00270 0.00863 2.08939 D66 3.10072 -0.00053 0.00436 0.00116 0.00587 3.10659 D67 2.53510 -0.00053 0.01308 0.00127 0.01487 2.54997 D68 2.53855 -0.00164 0.00410 -0.00324 0.00165 2.54020 D69 -2.72467 -0.00171 0.00299 -0.00478 -0.00110 -2.72578 D70 2.99289 -0.00171 0.01171 -0.00467 0.00789 3.00078 D71 1.01053 -0.00408 0.00493 -0.01917 -0.01278 0.99775 D72 1.96187 0.00304 0.00316 0.01314 0.01533 1.97721 D73 -2.53546 0.00066 -0.00479 -0.00076 -0.00612 -2.54158 D74 -2.99374 0.00192 -0.00335 0.00527 0.00098 -2.99276 D75 2.03645 -0.00019 -0.00289 -0.00242 -0.00554 2.03091 D76 -2.08913 -0.00011 -0.01706 -0.01350 -0.03056 -2.11969 D77 -2.08439 0.00058 -0.00488 -0.00264 -0.00799 -2.09237 D78 -2.54266 0.00184 -0.00344 0.00339 -0.00089 -2.54355 D79 2.48752 -0.00027 -0.00298 -0.00429 -0.00741 2.48011 D80 -1.63805 -0.00019 -0.01715 -0.01538 -0.03243 -1.67048 D81 -3.10667 0.00061 -0.00350 -0.00086 -0.00472 -3.11139 D82 2.71824 0.00187 -0.00206 0.00517 0.00237 2.72061 D83 1.46524 -0.00024 -0.00160 -0.00251 -0.00414 1.46110 D84 -2.66034 -0.00016 -0.01577 -0.01360 -0.02916 -2.68950 D85 -1.96493 -0.00313 0.00097 -0.01445 -0.01223 -1.97716 D86 0.40702 0.00134 -0.01161 -0.00543 -0.01712 0.38989 D87 0.05670 0.00077 -0.00401 -0.00394 -0.00886 0.04784 D88 -1.59607 0.00028 0.00365 -0.00075 0.00244 -1.59363 D89 1.36052 -0.00147 -0.04890 -0.03988 -0.08882 1.27171 D90 -1.20571 -0.00065 -0.03451 -0.03035 -0.06431 -1.27002 D91 -1.55602 -0.00122 -0.02691 -0.02886 -0.05605 -1.61207 D92 3.07439 -0.00171 -0.01925 -0.02567 -0.04475 3.02964 D93 -0.25220 -0.00346 -0.07180 -0.06481 -0.13601 -0.38821 D94 2.14175 0.00294 0.02417 0.02645 0.05095 2.19270 D95 1.79143 0.00237 0.03177 0.02794 0.05921 1.85064 D96 0.13866 0.00187 0.03943 0.03112 0.07051 0.20917 D97 3.09525 0.00013 -0.01311 -0.00801 -0.02074 3.07451 D98 -0.41209 -0.00163 0.01217 0.00516 0.01714 -0.39494 D99 1.20538 0.00072 0.03903 0.03081 0.06961 1.27498 D100 -2.15505 -0.00313 -0.02372 -0.02571 -0.05061 -2.20566 D101 -0.06531 -0.00104 0.00550 0.00436 0.01041 -0.05489 D102 1.55216 0.00131 0.03237 0.03000 0.06288 1.61503 D103 -1.80827 -0.00255 -0.03039 -0.02651 -0.05734 -1.86561 D104 -1.36161 0.00133 0.04624 0.03948 0.08582 -1.27579 D105 0.25586 0.00368 0.07311 0.06512 0.13828 0.39414 D106 -3.10457 -0.00017 0.01035 0.00861 0.01807 -3.08651 D107 1.59486 -0.00040 -0.00635 0.00064 -0.00507 1.58979 D108 -3.07086 0.00195 0.02051 0.02628 0.04739 -3.02347 D109 -0.14811 -0.00190 -0.04224 -0.03023 -0.07282 -0.22093 Item Value Threshold Converged? Maximum Force 0.013960 0.000450 NO RMS Force 0.002723 0.000300 NO Maximum Displacement 0.117828 0.001800 NO RMS Displacement 0.020497 0.001200 NO Predicted change in Energy=-8.347612D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.199035 -0.562026 -1.994030 2 1 0 1.349355 -1.620593 -2.060564 3 1 0 2.088972 0.026478 -2.102781 4 6 0 -0.042908 0.000340 -2.140141 5 1 0 -0.101623 1.075551 -2.160630 6 6 0 -1.208446 -0.691208 -1.942596 7 1 0 -1.251498 -1.760011 -2.007736 8 1 0 -2.159776 -0.199790 -2.013588 9 6 0 -1.153200 -0.750976 0.259016 10 1 0 -1.306601 0.307611 0.314725 11 1 0 -2.042406 -1.340367 0.370231 12 6 0 0.088199 -1.309619 0.410758 13 1 0 0.149540 -2.383979 0.447744 14 6 0 1.253990 -0.616296 0.203718 15 1 0 1.302895 0.455206 0.258349 16 1 0 2.210379 -1.099342 0.283090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071255 0.000000 3 H 1.072451 1.806007 0.000000 4 C 1.371140 2.138259 2.132368 0.000000 5 H 2.097885 3.063420 2.429528 1.077008 0.000000 6 C 2.411493 2.723971 3.378417 1.369577 2.096195 7 H 2.727722 2.605123 3.789369 2.139405 3.063658 8 H 3.378344 3.786145 4.255704 2.130070 2.425719 9 C 3.262657 3.521288 4.085853 2.748305 3.208847 10 H 3.516366 4.051429 4.177713 2.778075 2.858161 11 H 4.086867 4.182264 5.005231 3.478140 4.001069 12 C 2.752428 2.791890 3.479386 2.870587 3.512422 13 H 3.222299 2.883388 4.009598 3.524083 4.339936 14 C 2.199105 2.478847 2.535801 2.748792 3.207830 15 H 2.473613 3.112629 2.525205 2.787624 2.865128 16 H 2.548882 2.550643 2.640945 3.486926 4.005905 6 7 8 9 10 6 C 0.000000 7 H 1.071651 0.000000 8 H 1.073108 1.805351 0.000000 9 C 2.203116 2.483139 2.545925 0.000000 10 H 2.470379 3.109971 2.531088 1.071094 0.000000 11 H 2.542846 2.540937 2.645238 1.072585 1.805636 12 C 2.757172 2.801205 3.487487 1.369737 2.137785 13 H 3.228518 2.895104 4.020172 2.097486 3.063119 14 C 3.267395 3.532149 4.091909 2.411589 2.724437 15 H 3.530618 4.070289 4.192948 2.736289 2.614275 16 H 4.099831 4.203446 5.018185 3.381656 3.788095 11 12 13 14 15 11 H 0.000000 12 C 2.131212 0.000000 13 H 2.428942 1.076745 0.000000 14 C 3.379087 1.372090 2.098585 0.000000 15 H 3.798373 2.147865 3.070353 1.074008 0.000000 16 H 4.260500 2.136390 2.434021 1.074389 1.800210 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 -1.046672 -1.224549 0.257513 2 1 0 -0.832546 -1.313068 1.303411 3 1 0 -1.252792 -2.152199 -0.239610 4 6 0 -1.399588 -0.025964 -0.307172 5 1 0 -1.696922 -0.033371 -1.342297 6 6 0 -1.096638 1.186423 0.253258 7 1 0 -0.889202 1.291435 1.299384 8 1 0 -1.342934 2.102541 -0.248366 9 6 0 1.046950 1.224956 -0.253958 10 1 0 0.822199 1.316104 -1.297233 11 1 0 1.255716 2.152031 0.243420 12 6 0 1.404322 0.026918 0.305657 13 1 0 1.717509 0.032328 1.335834 14 6 0 1.091767 -1.186216 -0.254026 15 1 0 0.873822 -1.297660 -1.299767 16 1 0 1.344296 -2.107544 0.237600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5556879 3.7751441 2.3751215 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3051450370 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.611653568 A.U. after 12 cycles Convg = 0.8355D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008191567 -0.002909601 0.020719979 2 1 -0.002144746 -0.000847276 -0.005410685 3 1 -0.000179345 0.001254062 -0.004213204 4 6 -0.000326432 0.007783904 -0.010625073 5 1 0.000009619 -0.000317303 -0.002869259 6 6 -0.007466228 -0.003723940 0.018956433 7 1 0.002415194 -0.000348968 -0.005089883 8 1 0.000176139 0.001092724 -0.003520956 9 6 -0.008411123 0.002698611 -0.019325170 10 1 0.002211093 0.000896445 0.005589040 11 1 0.000216506 -0.001207247 0.004040405 12 6 0.001361813 -0.006639954 0.010371691 13 1 0.000108269 0.000272146 0.002533761 14 6 0.009080964 0.005038999 -0.020046876 15 1 -0.003838430 -0.001238425 0.005493967 16 1 -0.001404859 -0.001804177 0.003395830 ------------------------------------------------------------------- Cartesian Forces: Max 0.020719979 RMS 0.007150778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004649306 RMS 0.001174172 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -9.68D-03 DEPred=-8.35D-03 R= 1.16D+00 SS= 1.41D+00 RLast= 6.82D-01 DXNew= 8.4853D-01 2.0447D+00 Trust test= 1.16D+00 RLast= 6.82D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01301 0.01876 0.01892 0.02646 0.02822 Eigenvalues --- 0.03488 0.03895 0.03948 0.04001 0.04175 Eigenvalues --- 0.04607 0.04817 0.04849 0.05287 0.05359 Eigenvalues --- 0.05904 0.06012 0.06349 0.06357 0.06506 Eigenvalues --- 0.07174 0.07756 0.09340 0.09534 0.09903 Eigenvalues --- 0.10818 0.26018 0.26251 0.26471 0.26817 Eigenvalues --- 0.27936 0.28442 0.29347 0.29634 0.32171 Eigenvalues --- 0.32638 0.33102 0.35716 0.36535 0.36608 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.37288012D-03 EMin= 1.30089925D-02 Quartic linear search produced a step of 0.74105. Iteration 1 RMS(Cart)= 0.01897855 RMS(Int)= 0.00120649 Iteration 2 RMS(Cart)= 0.00048964 RMS(Int)= 0.00104989 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00104989 Iteration 1 RMS(Cart)= 0.00002455 RMS(Int)= 0.00009469 Iteration 2 RMS(Cart)= 0.00001949 RMS(Int)= 0.00010214 Iteration 3 RMS(Cart)= 0.00001547 RMS(Int)= 0.00011700 Iteration 4 RMS(Cart)= 0.00001228 RMS(Int)= 0.00013262 Iteration 5 RMS(Cart)= 0.00000975 RMS(Int)= 0.00014667 Iteration 6 RMS(Cart)= 0.00000774 RMS(Int)= 0.00015859 Iteration 7 RMS(Cart)= 0.00000614 RMS(Int)= 0.00016843 Iteration 8 RMS(Cart)= 0.00000487 RMS(Int)= 0.00017644 Iteration 9 RMS(Cart)= 0.00000387 RMS(Int)= 0.00018290 Iteration 10 RMS(Cart)= 0.00000307 RMS(Int)= 0.00018809 Iteration 11 RMS(Cart)= 0.00000244 RMS(Int)= 0.00019225 Iteration 12 RMS(Cart)= 0.00000194 RMS(Int)= 0.00019557 Iteration 13 RMS(Cart)= 0.00000154 RMS(Int)= 0.00019822 Iteration 14 RMS(Cart)= 0.00000122 RMS(Int)= 0.00020033 Iteration 15 RMS(Cart)= 0.00000097 RMS(Int)= 0.00020201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02438 0.00033 -0.00311 0.00512 0.00165 2.02603 R2 2.02664 0.00122 0.00726 -0.00203 0.00536 2.03200 R3 2.59108 0.00443 0.02689 -0.00936 0.01708 2.60816 R4 5.20133 0.00048 0.08916 -0.00108 0.08766 5.28899 R5 4.15571 -0.00319 0.00000 0.00000 -0.00008 4.15562 R6 4.67445 -0.00064 0.02606 0.02619 0.05250 4.72695 R7 4.81669 -0.00115 0.03731 0.01637 0.05340 4.87009 R8 5.27591 0.00095 0.11684 0.01902 0.13774 5.41365 R9 4.68434 -0.00034 0.02484 0.02918 0.05420 4.73854 R10 4.79197 -0.00069 0.05211 0.01663 0.06881 4.86078 R11 2.03525 -0.00026 0.00134 -0.00198 -0.00064 2.03461 R12 2.58813 0.00462 0.02525 -0.00745 0.01771 2.60583 R13 5.19354 0.00078 0.09111 0.00080 0.09168 5.28522 R14 5.24980 0.00122 0.12052 0.02061 0.14319 5.39299 R15 5.42462 0.00165 0.15334 0.01365 0.16846 5.59308 R16 5.19446 0.00079 0.07905 0.00152 0.08022 5.27468 R17 5.26785 0.00047 0.10925 0.01217 0.12385 5.39169 R18 2.02513 0.00022 -0.00307 0.00435 0.00094 2.02606 R19 2.02788 0.00100 0.00541 -0.00189 0.00361 2.03149 R20 4.16329 -0.00318 -0.00001 0.00000 -0.00006 4.16323 R21 4.66834 -0.00017 0.02843 0.02876 0.05722 4.72556 R22 4.80528 -0.00073 0.04810 0.01875 0.06696 4.87224 R23 5.21030 0.00081 0.07720 -0.00001 0.07669 5.28699 R24 4.69245 -0.00036 0.02395 0.02494 0.04932 4.74177 R25 5.29351 0.00100 0.10153 0.01488 0.11859 5.41210 R26 4.81110 -0.00093 0.03850 0.01658 0.05505 4.86615 R27 2.02407 0.00040 -0.00273 0.00504 0.00190 2.02597 R28 2.02689 0.00117 0.00682 -0.00222 0.00470 2.03159 R29 2.58843 0.00465 0.02656 -0.00862 0.01735 2.60578 R30 2.03475 -0.00018 0.00091 -0.00126 -0.00035 2.03440 R31 2.59287 0.00406 0.02226 -0.00683 0.01527 2.60815 R32 2.02958 -0.00103 -0.00537 0.00246 -0.00323 2.02635 R33 2.03030 0.00035 0.00405 -0.00249 0.00176 2.03206 A1 2.00370 0.00148 -0.00396 0.00821 0.00105 2.00475 A2 2.12441 -0.00175 -0.01183 -0.00459 -0.02017 2.10424 A3 2.04544 0.00147 0.01039 0.01431 0.02482 2.07026 A4 1.36076 0.00154 0.01856 0.01355 0.03286 1.39362 A5 2.11268 -0.00053 -0.00285 -0.01213 -0.01812 2.09456 A6 2.18040 0.00170 0.01995 0.00854 0.02829 2.20869 A7 1.40182 0.00168 0.02809 0.01348 0.04228 1.44411 A8 1.44750 0.00101 0.02388 0.01661 0.04084 1.48834 A9 2.14248 0.00056 0.02698 0.00074 0.02771 2.17019 A10 0.84074 -0.00001 -0.01100 -0.00550 -0.01733 0.82341 A11 0.82621 0.00073 -0.00625 -0.00691 -0.01367 0.81254 A12 0.73258 0.00062 -0.00857 0.00193 -0.00723 0.72535 A13 2.04977 0.00004 -0.00455 0.00474 0.00001 2.04978 A14 2.15120 -0.00021 -0.00443 -0.00912 -0.01758 2.13363 A15 1.73228 0.00012 -0.02739 -0.00711 -0.03488 1.69739 A16 1.94252 -0.00054 -0.03987 -0.00978 -0.04972 1.89280 A17 2.04929 0.00004 -0.00454 0.00532 0.00057 2.04986 A18 1.84159 0.00064 0.00447 0.00876 0.01301 1.85460 A19 1.45211 0.00060 0.01304 0.00842 0.02134 1.47344 A20 2.06573 0.00098 -0.00555 0.00906 0.00340 2.06913 A21 1.83993 0.00066 0.00585 0.00816 0.01376 1.85369 A22 1.45029 0.00084 0.01410 0.00781 0.02184 1.47213 A23 1.73681 0.00011 -0.03253 -0.00649 -0.03938 1.69743 A24 1.94888 -0.00090 -0.04425 -0.01148 -0.05574 1.89314 A25 0.90831 0.00147 -0.00790 -0.00524 -0.01389 0.89442 A26 1.03392 0.00038 -0.01460 -0.01093 -0.02595 1.00797 A27 0.77560 0.00027 -0.02016 -0.00430 -0.02434 0.75126 A28 1.03089 0.00074 -0.01467 -0.00875 -0.02390 1.00699 A29 0.97792 -0.00023 -0.01525 -0.01608 -0.03161 0.94632 A30 0.77821 -0.00017 -0.02015 -0.00550 -0.02560 0.75260 A31 2.12823 -0.00203 -0.01320 -0.00606 -0.02295 2.10528 A32 2.11026 -0.00042 -0.00213 -0.01091 -0.01606 2.09420 A33 2.14028 0.00065 0.03261 -0.00029 0.03222 2.17250 A34 2.00103 0.00168 -0.00348 0.00931 0.00303 2.00407 A35 2.04563 0.00173 0.01068 0.01195 0.02282 2.06845 A36 1.35666 0.00164 0.01720 0.01401 0.03201 1.38867 A37 1.41018 0.00121 0.02256 0.01067 0.03387 1.44405 A38 1.45688 0.00077 0.01882 0.01458 0.03363 1.49051 A39 2.18473 0.00172 0.01556 0.00792 0.02316 2.20789 A40 0.73637 0.00076 -0.00678 -0.00116 -0.00861 0.72776 A41 0.83584 0.00046 -0.00886 -0.00379 -0.01353 0.82231 A42 0.82391 0.00100 -0.00550 -0.00642 -0.01248 0.81144 A43 0.83685 0.00041 -0.01065 -0.00394 -0.01546 0.82139 A44 0.82480 0.00098 -0.00685 -0.00574 -0.01313 0.81167 A45 2.18421 0.00179 0.01845 0.00938 0.02757 2.21178 A46 0.73395 0.00075 -0.00561 -0.00054 -0.00679 0.72716 A47 2.03021 0.00175 0.01329 0.01401 0.02737 2.05758 A48 1.40863 0.00135 0.02748 0.01210 0.04021 1.44884 A49 1.34471 0.00164 0.01851 0.01530 0.03457 1.37928 A50 1.45428 0.00084 0.02314 0.01565 0.03912 1.49340 A51 2.14779 0.00063 0.02638 0.00006 0.02628 2.17407 A52 2.00310 0.00154 -0.00449 0.00846 0.00085 2.00395 A53 2.12601 -0.00191 -0.01191 -0.00452 -0.02016 2.10585 A54 2.11268 -0.00041 -0.00178 -0.01233 -0.01708 2.09560 A55 0.90605 0.00153 -0.00705 -0.00545 -0.01329 0.89277 A56 1.02670 0.00073 -0.01406 -0.00914 -0.02370 1.00300 A57 1.72967 0.00019 -0.02639 -0.00652 -0.03325 1.69641 A58 1.85254 0.00056 0.00364 0.00782 0.01127 1.86381 A59 0.77397 0.00027 -0.01973 -0.00432 -0.02395 0.75002 A60 1.02615 0.00081 -0.01381 -0.00905 -0.02336 1.00279 A61 0.96901 0.00006 -0.01515 -0.01437 -0.02985 0.93916 A62 1.93560 -0.00046 -0.03851 -0.00948 -0.04801 1.88758 A63 1.46413 0.00052 0.01215 0.00745 0.01949 1.48362 A64 0.77318 0.00022 -0.01904 -0.00413 -0.02323 0.74994 A65 2.08111 0.00093 -0.00604 0.00805 0.00189 2.08300 A66 1.85449 0.00059 0.00513 0.00721 0.01213 1.86662 A67 1.72890 0.00026 -0.03059 -0.00598 -0.03706 1.69183 A68 1.46708 0.00058 0.01250 0.00680 0.01924 1.48633 A69 1.93619 -0.00047 -0.04287 -0.00908 -0.05211 1.88408 A70 2.05147 0.00002 -0.00370 0.00393 0.00004 2.05151 A71 2.14985 -0.00010 -0.00355 -0.00798 -0.01545 2.13441 A72 2.04988 -0.00004 -0.00586 0.00497 -0.00106 2.04882 A73 0.73652 0.00075 -0.00667 -0.00104 -0.00840 0.72811 A74 0.83680 0.00046 -0.00873 -0.00419 -0.01383 0.82297 A75 2.03635 0.00192 0.01217 0.01353 0.02593 2.06227 A76 1.42132 0.00117 0.02380 0.00870 0.03297 1.45429 A77 0.82700 0.00094 -0.00616 -0.00653 -0.01324 0.81375 A78 2.14731 0.00068 0.03215 -0.00105 0.03097 2.17828 A79 1.34733 0.00194 0.01717 0.01711 0.03517 1.38250 A80 1.45861 0.00092 0.01741 0.01661 0.03417 1.49278 A81 2.19425 0.00174 0.01529 0.00746 0.02227 2.21652 A82 2.13547 -0.00257 -0.01009 -0.01208 -0.02608 2.10939 A83 2.11530 -0.00066 0.00259 -0.01665 -0.01714 2.09816 A84 1.98696 0.00238 -0.01214 0.02114 0.00613 1.99310 D1 -3.03556 0.00167 0.03249 0.02605 0.05749 -2.97807 D2 0.38636 0.00222 0.10117 0.02116 0.12013 0.50649 D3 1.27621 0.00081 0.04684 0.01820 0.06381 1.34002 D4 1.61755 0.00122 0.04069 0.01924 0.05894 1.67649 D5 -0.21870 -0.00102 -0.05386 -0.00420 -0.05720 -0.27591 D6 -3.07996 -0.00047 0.01482 -0.00908 0.00543 -3.07453 D7 -2.19012 -0.00188 -0.03952 -0.01204 -0.05088 -2.24100 D8 -1.84878 -0.00147 -0.04566 -0.01100 -0.05575 -1.90453 D9 1.57043 0.00041 -0.00321 0.01019 0.00767 1.57810 D10 -1.29083 0.00096 0.06547 0.00530 0.07031 -1.22053 D11 -0.40098 -0.00045 0.01114 0.00234 0.01399 -0.38700 D12 -0.05965 -0.00004 0.00499 0.00338 0.00912 -0.05053 D13 2.54490 -0.00056 0.00150 -0.00557 -0.00374 2.54116 D14 2.99459 -0.00064 -0.00218 -0.00158 -0.00337 2.99123 D15 2.12560 -0.00026 0.01881 -0.00751 0.01148 2.13708 D16 -2.02362 0.00005 0.00409 -0.00315 0.00094 -2.02267 D17 2.09455 -0.00078 0.00492 -0.00663 -0.00124 2.09332 D18 2.54425 -0.00086 0.00124 -0.00264 -0.00087 2.54338 D19 1.67525 -0.00048 0.02223 -0.00857 0.01398 1.68923 D20 -2.47396 -0.00017 0.00751 -0.00421 0.00344 -2.47052 D21 3.10440 -0.00023 0.00136 0.00235 0.00418 3.10858 D22 -2.72908 -0.00031 -0.00232 0.00634 0.00455 -2.72453 D23 2.68510 0.00006 0.01867 0.00041 0.01940 2.70450 D24 -1.46411 0.00038 0.00395 0.00477 0.00886 -1.45525 D25 -0.98717 0.00202 0.01242 0.01266 0.02418 -0.96300 D26 -0.39027 -0.00213 -0.10061 -0.01836 -0.11653 -0.50680 D27 3.08125 0.00038 -0.01529 0.00808 -0.00683 3.07442 D28 1.28249 -0.00087 -0.06364 -0.00360 -0.06676 1.21573 D29 3.03158 -0.00158 -0.03195 -0.02316 -0.05381 2.97778 D30 0.21992 0.00093 0.05337 0.00328 0.05589 0.27581 D31 -1.57884 -0.00032 0.00502 -0.00840 -0.00403 -1.58288 D32 -1.27949 -0.00070 -0.04811 -0.01538 -0.06185 -1.34134 D33 2.19203 0.00181 0.03721 0.01106 0.04785 2.23988 D34 0.39327 0.00056 -0.01115 -0.00062 -0.01207 0.38119 D35 -1.62046 -0.00103 -0.04130 -0.01770 -0.05767 -1.67813 D36 1.85107 0.00148 0.04402 0.00874 0.05203 1.90309 D37 0.05230 0.00022 -0.00434 -0.00294 -0.00789 0.04440 D38 -1.67216 0.00045 -0.01953 0.00703 -0.01285 -1.68501 D39 -2.68671 0.00005 -0.02033 0.00293 -0.01775 -2.70446 D40 -2.12094 0.00028 -0.02007 0.00873 -0.01155 -2.13249 D41 2.48184 0.00012 -0.00412 0.00167 -0.00256 2.47927 D42 1.46729 -0.00028 -0.00492 -0.00243 -0.00747 1.45982 D43 2.03305 -0.00004 -0.00467 0.00337 -0.00126 2.03179 D44 -2.09673 0.00074 -0.00136 0.00463 0.00279 -2.09394 D45 -3.11128 0.00034 -0.00215 0.00053 -0.00211 -3.11340 D46 -2.54552 0.00058 -0.00190 0.00633 0.00409 -2.54142 D47 -2.54619 0.00091 0.00336 -0.00007 0.00278 -2.54341 D48 2.72245 0.00051 0.00256 -0.00417 -0.00213 2.72032 D49 -2.99497 0.00075 0.00282 0.00163 0.00408 -2.99089 D50 -2.41232 -0.00012 0.00433 -0.00788 -0.00342 -2.41573 D51 2.41151 0.00023 -0.00478 0.00880 0.00397 2.41548 D52 -3.13917 0.00008 0.00090 -0.00009 0.00079 -3.13837 D53 3.13702 -0.00001 0.00038 -0.00060 -0.00023 3.13679 D54 1.67766 0.00034 -0.00873 0.01609 0.00716 1.68482 D55 2.41017 0.00019 -0.00305 0.00719 0.00398 2.41415 D56 -1.67780 -0.00049 0.01078 -0.01887 -0.00783 -1.68563 D57 -3.13715 -0.00014 0.00167 -0.00219 -0.00045 -3.13761 D58 -2.40465 -0.00030 0.00735 -0.01109 -0.00363 -2.40828 D59 -2.48581 -0.00001 0.00643 -0.00039 0.00612 -2.47969 D60 -1.46860 0.00037 0.00439 0.00351 0.00786 -1.46074 D61 -2.02523 -0.00016 0.01105 -0.00863 0.00247 -2.02276 D62 1.66738 -0.00034 0.02361 -0.00648 0.01741 1.68478 D63 2.68458 0.00004 0.02157 -0.00257 0.01914 2.70373 D64 2.12796 -0.00049 0.02823 -0.01471 0.01375 2.14171 D65 2.08939 -0.00059 0.00640 -0.00460 0.00226 2.09165 D66 3.10659 -0.00021 0.00435 -0.00069 0.00400 3.11059 D67 2.54997 -0.00073 0.01102 -0.01283 -0.00139 2.54857 D68 2.54020 -0.00065 0.00123 -0.00091 0.00092 2.54112 D69 -2.72578 -0.00027 -0.00082 0.00300 0.00265 -2.72312 D70 3.00078 -0.00080 0.00585 -0.00914 -0.00274 2.99804 D71 0.99775 -0.00261 -0.00947 -0.01867 -0.02691 0.97084 D72 1.97721 0.00155 0.01136 0.00923 0.01978 1.99699 D73 -2.54158 0.00054 -0.00453 0.00498 -0.00003 -2.54161 D74 -2.99276 0.00063 0.00072 0.00103 0.00114 -2.99162 D75 2.03091 -0.00001 -0.00410 0.00136 -0.00285 2.02805 D76 -2.11969 0.00028 -0.02265 0.00688 -0.01601 -2.13569 D77 -2.09237 0.00064 -0.00592 0.00365 -0.00273 -2.09510 D78 -2.54355 0.00072 -0.00066 -0.00029 -0.00156 -2.54511 D79 2.48011 0.00008 -0.00549 0.00003 -0.00555 2.47456 D80 -1.67048 0.00037 -0.02403 0.00555 -0.01870 -1.68919 D81 -3.11139 0.00027 -0.00350 0.00017 -0.00367 -3.11506 D82 2.72061 0.00036 0.00176 -0.00377 -0.00250 2.71811 D83 1.46110 -0.00028 -0.00307 -0.00345 -0.00650 1.45460 D84 -2.68950 0.00001 -0.02161 0.00207 -0.01965 -2.70915 D85 -1.97716 -0.00168 -0.00906 -0.01092 -0.01883 -1.99599 D86 0.38989 0.00052 -0.01269 -0.00017 -0.01332 0.37657 D87 0.04784 0.00010 -0.00657 -0.00154 -0.00879 0.03905 D88 -1.59363 -0.00028 0.00181 -0.00695 -0.00579 -1.59942 D89 1.27171 -0.00078 -0.06582 -0.00220 -0.06776 1.20395 D90 -1.27002 -0.00081 -0.04766 -0.01801 -0.06433 -1.33434 D91 -1.61207 -0.00123 -0.04154 -0.01939 -0.05979 -1.67187 D92 3.02964 -0.00161 -0.03316 -0.02480 -0.05679 2.97285 D93 -0.38821 -0.00211 -0.10079 -0.02005 -0.11876 -0.50697 D94 2.19270 0.00187 0.03776 0.01212 0.04930 2.24200 D95 1.85064 0.00145 0.04388 0.01074 0.05384 1.90448 D96 0.20917 0.00107 0.05225 0.00534 0.05684 0.26601 D97 3.07451 0.00057 -0.01537 0.01009 -0.00513 3.06938 D98 -0.39494 -0.00052 0.01271 0.00076 0.01375 -0.38119 D99 1.27498 0.00081 0.05158 0.01505 0.06500 1.33999 D100 -2.20566 -0.00182 -0.03750 -0.00850 -0.04580 -2.25146 D101 -0.05489 -0.00009 0.00772 0.00229 0.01043 -0.04446 D102 1.61503 0.00123 0.04659 0.01657 0.06168 1.67671 D103 -1.86561 -0.00140 -0.04249 -0.00697 -0.04912 -1.91473 D104 -1.27579 0.00082 0.06360 0.00299 0.06626 -1.20952 D105 0.39414 0.00215 0.10247 0.01727 0.11751 0.51165 D106 -3.08651 -0.00048 0.01339 -0.00627 0.00672 -3.07979 D107 1.58979 0.00033 -0.00376 0.00758 0.00455 1.59434 D108 -3.02347 0.00165 0.03512 0.02186 0.05580 -2.96767 D109 -0.22093 -0.00097 -0.05397 -0.00168 -0.05500 -0.27593 Item Value Threshold Converged? Maximum Force 0.003803 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.113662 0.001800 NO RMS Displacement 0.019164 0.001200 NO Predicted change in Energy=-2.481907D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203119 -0.553924 -1.995267 2 1 0 1.345375 -1.611249 -2.101529 3 1 0 2.089103 0.038185 -2.139089 4 6 0 -0.042227 0.009414 -2.186725 5 1 0 -0.100854 1.083946 -2.220777 6 6 0 -1.208865 -0.683325 -1.940636 7 1 0 -1.242569 -1.750050 -2.042904 8 1 0 -2.158491 -0.189906 -2.042701 9 6 0 -1.157219 -0.758561 0.260559 10 1 0 -1.303163 0.299169 0.356996 11 1 0 -2.042240 -1.351315 0.406020 12 6 0 0.088271 -1.317162 0.455843 13 1 0 0.150209 -2.390824 0.504752 14 6 0 1.254928 -0.624796 0.202041 15 1 0 1.292876 0.442588 0.297302 16 1 0 2.207656 -1.111212 0.311678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072131 0.000000 3 H 1.075288 1.809744 0.000000 4 C 1.380178 2.135239 2.132056 0.000000 5 H 2.105663 3.061025 2.428209 1.076668 0.000000 6 C 2.416071 2.722329 3.381798 1.378946 2.104617 7 H 2.722935 2.592327 3.782469 2.134764 3.060503 8 H 3.381595 3.781634 4.254806 2.130504 2.426578 9 C 3.271365 3.545351 4.114818 2.796818 3.266155 10 H 3.541520 4.087640 4.219718 2.853846 2.950651 11 H 4.115139 4.222713 5.047404 3.545979 4.074253 12 C 2.798815 2.864778 3.545980 2.959730 3.600748 13 H 3.276114 2.971340 4.080355 3.611402 4.423299 14 C 2.199062 2.507530 2.572214 2.791243 3.260060 15 H 2.501393 3.158384 2.594903 2.853161 2.948652 16 H 2.577142 2.610964 2.709507 3.543980 4.069554 6 7 8 9 10 6 C 0.000000 7 H 1.072146 0.000000 8 H 1.075021 1.809133 0.000000 9 C 2.203085 2.509238 2.575057 0.000000 10 H 2.500659 3.156342 2.594095 1.072097 0.000000 11 H 2.578278 2.606856 2.712678 1.075071 1.809070 12 C 2.797753 2.863960 3.544202 1.378919 2.135037 13 H 3.277585 2.973378 4.082115 2.105536 3.061076 14 C 3.265695 3.541676 4.108458 2.416562 2.724252 15 H 3.540445 4.088118 4.217535 2.728933 2.600683 16 H 4.114440 4.225662 5.045309 3.383690 3.783791 11 12 13 14 15 11 H 0.000000 12 C 2.131367 0.000000 13 H 2.428407 1.076559 0.000000 14 C 3.382418 1.380172 2.104969 0.000000 15 H 3.788523 2.138441 3.062180 1.072298 0.000000 16 H 4.257718 2.134243 2.430590 1.075319 1.803143 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 -1.080858 -1.200874 0.253746 2 1 0 -0.903342 -1.288972 1.307402 3 1 0 -1.348791 -2.118873 -0.237918 4 6 0 -1.448320 0.010032 -0.297226 5 1 0 -1.763322 0.011558 -1.326783 6 6 0 -1.063485 1.215134 0.251522 7 1 0 -0.884705 1.303286 1.304975 8 1 0 -1.317968 2.135819 -0.241678 9 6 0 1.081589 1.201491 -0.250533 10 1 0 0.894382 1.293098 -1.302176 11 1 0 1.351300 2.118588 0.241367 12 6 0 1.451511 -0.009749 0.294877 13 1 0 1.780716 -0.014397 1.319856 14 6 0 1.059332 -1.214968 -0.251490 15 1 0 0.873739 -1.307502 -1.303543 16 1 0 1.319382 -2.139002 0.233120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5584983 3.6618561 2.3249165 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7248889810 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.614497119 A.U. after 12 cycles Convg = 0.8390D-08 -V/T = 2.0021 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 0.003621831 -0.000468562 0.012968531 2 1 -0.000996062 -0.000609094 -0.001223512 3 1 -0.000763112 -0.000533173 -0.001389563 4 6 -0.000084539 0.001970376 0.006423690 5 1 -0.000024357 -0.000194009 -0.002906168 6 6 -0.003043641 -0.000867215 0.011426209 7 1 0.001099630 -0.000493058 -0.001078784 8 1 0.000538613 -0.000339295 -0.001269729 9 6 -0.003482954 0.000754558 -0.011911946 10 1 0.001112400 0.000564722 0.001359831 11 1 0.000675717 0.000358146 0.001338362 12 6 0.000211885 -0.002138303 -0.006300005 13 1 -0.000084624 0.000162196 0.002552172 14 6 0.004307300 0.001813931 -0.012437348 15 1 -0.002035641 0.000533259 0.001305976 16 1 -0.001052447 -0.000514479 0.001142284 ------------------------------------------------------------------- Cartesian Forces: Max 0.012968531 RMS 0.004037829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002681473 RMS 0.000664443 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.84D-03 DEPred=-2.48D-03 R= 1.15D+00 SS= 1.41D+00 RLast= 6.05D-01 DXNew= 1.4270D+00 1.8153D+00 Trust test= 1.15D+00 RLast= 6.05D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Eigenvalues --- 0.01270 0.01823 0.01858 0.02541 0.02713 Eigenvalues --- 0.03412 0.03851 0.03974 0.04006 0.04234 Eigenvalues --- 0.04491 0.04718 0.04830 0.05402 0.05461 Eigenvalues --- 0.05922 0.06027 0.06327 0.06550 0.06684 Eigenvalues --- 0.07280 0.07354 0.09427 0.09604 0.09846 Eigenvalues --- 0.10918 0.26042 0.26273 0.26379 0.26619 Eigenvalues --- 0.27776 0.28182 0.28943 0.29378 0.32056 Eigenvalues --- 0.32522 0.33310 0.35033 0.36535 0.36583 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.07731057D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.05493 -0.05493 Iteration 1 RMS(Cart)= 0.00306963 RMS(Int)= 0.00004284 Iteration 2 RMS(Cart)= 0.00001376 RMS(Int)= 0.00003921 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003921 Iteration 1 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000700 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000755 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000865 Iteration 4 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000981 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02603 0.00066 0.00009 0.00147 0.00157 2.02760 R2 2.03200 0.00005 0.00029 -0.00115 -0.00085 2.03115 R3 2.60816 0.00181 0.00094 0.00293 0.00385 2.61201 R4 5.28899 -0.00133 0.00482 -0.00948 -0.00468 5.28431 R5 4.15562 -0.00268 0.00000 0.00000 0.00000 4.15563 R6 4.72695 -0.00071 0.00288 0.01081 0.01372 4.74066 R7 4.87009 -0.00133 0.00293 0.00513 0.00806 4.87816 R8 5.41365 -0.00058 0.00757 -0.00588 0.00174 5.41539 R9 4.73854 -0.00075 0.00298 0.01120 0.01421 4.75275 R10 4.86078 -0.00141 0.00378 0.00419 0.00798 4.86876 R11 2.03461 -0.00010 -0.00004 -0.00030 -0.00034 2.03427 R12 2.60583 0.00177 0.00097 0.00274 0.00371 2.60954 R13 5.28522 -0.00125 0.00504 -0.00889 -0.00386 5.28136 R14 5.39299 -0.00050 0.00787 -0.00467 0.00325 5.39624 R15 5.59308 -0.00140 0.00925 -0.01631 -0.00702 5.58606 R16 5.27468 -0.00112 0.00441 -0.00572 -0.00133 5.27336 R17 5.39169 -0.00064 0.00680 -0.00577 0.00111 5.39280 R18 2.02606 0.00063 0.00005 0.00134 0.00140 2.02746 R19 2.03149 0.00015 0.00020 -0.00079 -0.00058 2.03092 R20 4.16323 -0.00253 0.00000 0.00000 0.00000 4.16323 R21 4.72556 -0.00056 0.00314 0.01153 0.01469 4.74025 R22 4.87224 -0.00125 0.00368 0.00513 0.00881 4.88105 R23 5.28699 -0.00112 0.00421 -0.00630 -0.00210 5.28489 R24 4.74177 -0.00066 0.00271 0.00938 0.01212 4.75389 R25 5.41210 -0.00052 0.00651 -0.00502 0.00156 5.41366 R26 4.86615 -0.00122 0.00302 0.00548 0.00850 4.87466 R27 2.02597 0.00057 0.00010 0.00145 0.00157 2.02754 R28 2.03159 0.00012 0.00026 -0.00086 -0.00060 2.03099 R29 2.60578 0.00185 0.00095 0.00304 0.00397 2.60975 R30 2.03440 -0.00005 -0.00002 -0.00016 -0.00018 2.03422 R31 2.60815 0.00188 0.00084 0.00301 0.00384 2.61199 R32 2.02635 0.00051 -0.00018 0.00138 0.00122 2.02757 R33 2.03206 0.00008 0.00010 -0.00112 -0.00101 2.03105 A1 2.00475 0.00039 0.00006 0.00300 0.00290 2.00766 A2 2.10424 -0.00082 -0.00111 -0.00485 -0.00609 2.09815 A3 2.07026 0.00105 0.00136 0.00623 0.00754 2.07781 A4 1.39362 0.00079 0.00180 0.00719 0.00903 1.40265 A5 2.09456 -0.00014 -0.00100 -0.00007 -0.00116 2.09340 A6 2.20869 0.00113 0.00155 0.00508 0.00663 2.21532 A7 1.44411 0.00078 0.00232 0.00683 0.00919 1.45329 A8 1.48834 0.00057 0.00224 0.00353 0.00579 1.49413 A9 2.17019 0.00014 0.00152 -0.00470 -0.00318 2.16702 A10 0.82341 0.00036 -0.00095 -0.00076 -0.00176 0.82165 A11 0.81254 0.00054 -0.00075 0.00029 -0.00048 0.81206 A12 0.72535 0.00051 -0.00040 0.00134 0.00090 0.72625 A13 2.04978 -0.00002 0.00000 0.00208 0.00205 2.05182 A14 2.13363 0.00015 -0.00097 0.00062 -0.00045 2.13317 A15 1.69739 0.00035 -0.00192 0.00365 0.00172 1.69911 A16 1.89280 0.00011 -0.00273 0.00227 -0.00048 1.89232 A17 2.04986 0.00001 0.00003 0.00225 0.00225 2.05211 A18 1.85460 0.00051 0.00071 0.00631 0.00701 1.86161 A19 1.47344 0.00033 0.00117 0.00550 0.00669 1.48013 A20 2.06913 0.00077 0.00019 0.00901 0.00918 2.07831 A21 1.85369 0.00051 0.00076 0.00603 0.00676 1.86046 A22 1.47213 0.00034 0.00120 0.00524 0.00646 1.47860 A23 1.69743 0.00044 -0.00216 0.00483 0.00265 1.70008 A24 1.89314 0.00011 -0.00306 0.00238 -0.00071 1.89243 A25 0.89442 0.00094 -0.00076 0.00253 0.00175 0.89616 A26 1.00797 0.00054 -0.00143 -0.00085 -0.00231 1.00566 A27 0.75126 0.00037 -0.00134 0.00135 0.00001 0.75127 A28 1.00699 0.00065 -0.00131 0.00017 -0.00117 1.00582 A29 0.94632 0.00015 -0.00174 -0.00413 -0.00589 0.94043 A30 0.75260 0.00030 -0.00141 0.00064 -0.00079 0.75182 A31 2.10528 -0.00090 -0.00126 -0.00515 -0.00653 2.09875 A32 2.09420 -0.00011 -0.00088 0.00039 -0.00058 2.09361 A33 2.17250 0.00003 0.00177 -0.00607 -0.00430 2.16820 A34 2.00407 0.00050 0.00017 0.00367 0.00370 2.00777 A35 2.06845 0.00102 0.00125 0.00491 0.00613 2.07458 A36 1.38867 0.00086 0.00176 0.00751 0.00930 1.39797 A37 1.44405 0.00067 0.00186 0.00611 0.00800 1.45205 A38 1.49051 0.00051 0.00185 0.00293 0.00480 1.49531 A39 2.20789 0.00109 0.00127 0.00523 0.00649 2.21438 A40 0.72776 0.00040 -0.00047 -0.00036 -0.00087 0.72690 A41 0.82231 0.00042 -0.00074 -0.00028 -0.00106 0.82125 A42 0.81144 0.00054 -0.00069 0.00060 -0.00010 0.81133 A43 0.82139 0.00043 -0.00085 -0.00007 -0.00096 0.82043 A44 0.81167 0.00056 -0.00072 0.00105 0.00031 0.81198 A45 2.21178 0.00108 0.00151 0.00535 0.00686 2.21864 A46 0.72716 0.00042 -0.00037 -0.00015 -0.00055 0.72661 A47 2.05758 0.00111 0.00150 0.00626 0.00773 2.06531 A48 1.44884 0.00065 0.00221 0.00592 0.00816 1.45700 A49 1.37928 0.00093 0.00190 0.00852 0.01045 1.38973 A50 1.49340 0.00050 0.00215 0.00278 0.00496 1.49836 A51 2.17407 0.00007 0.00144 -0.00488 -0.00344 2.17063 A52 2.00395 0.00050 0.00005 0.00326 0.00314 2.00710 A53 2.10585 -0.00088 -0.00111 -0.00464 -0.00588 2.09997 A54 2.09560 -0.00016 -0.00094 -0.00060 -0.00163 2.09397 A55 0.89277 0.00092 -0.00073 0.00263 0.00188 0.89465 A56 1.00300 0.00064 -0.00130 0.00037 -0.00096 1.00205 A57 1.69641 0.00038 -0.00183 0.00388 0.00203 1.69845 A58 1.86381 0.00046 0.00062 0.00575 0.00635 1.87016 A59 0.75002 0.00040 -0.00132 0.00135 0.00003 0.75005 A60 1.00279 0.00067 -0.00128 0.00039 -0.00092 1.00187 A61 0.93916 0.00028 -0.00164 -0.00265 -0.00431 0.93485 A62 1.88758 0.00019 -0.00264 0.00269 0.00003 1.88762 A63 1.48362 0.00027 0.00107 0.00494 0.00602 1.48964 A64 0.74994 0.00036 -0.00128 0.00118 -0.00011 0.74984 A65 2.08300 0.00070 0.00010 0.00796 0.00805 2.09106 A66 1.86662 0.00044 0.00067 0.00509 0.00573 1.87236 A67 1.69183 0.00042 -0.00204 0.00499 0.00293 1.69476 A68 1.48633 0.00026 0.00106 0.00439 0.00546 1.49179 A69 1.88408 0.00019 -0.00286 0.00376 0.00087 1.88495 A70 2.05151 0.00000 0.00000 0.00163 0.00161 2.05312 A71 2.13441 0.00014 -0.00085 0.00035 -0.00061 2.13379 A72 2.04882 -0.00001 -0.00006 0.00284 0.00275 2.05157 A73 0.72811 0.00041 -0.00046 -0.00038 -0.00088 0.72724 A74 0.82297 0.00045 -0.00076 -0.00042 -0.00121 0.82175 A75 2.06227 0.00115 0.00142 0.00598 0.00735 2.06962 A76 1.45429 0.00060 0.00181 0.00480 0.00664 1.46093 A77 0.81375 0.00054 -0.00073 0.00066 -0.00008 0.81367 A78 2.17828 0.00001 0.00170 -0.00640 -0.00470 2.17358 A79 1.38250 0.00104 0.00193 0.00944 0.01142 1.39392 A80 1.49278 0.00060 0.00188 0.00398 0.00587 1.49864 A81 2.21652 0.00111 0.00122 0.00490 0.00612 2.22264 A82 2.10939 -0.00121 -0.00143 -0.00817 -0.00975 2.09965 A83 2.09816 -0.00026 -0.00094 -0.00303 -0.00406 2.09411 A84 1.99310 0.00093 0.00034 0.01018 0.01037 2.00346 D1 -2.97807 0.00113 0.00316 0.01117 0.01428 -2.96379 D2 0.50649 0.00067 0.00660 -0.00573 0.00079 0.50728 D3 1.34002 0.00032 0.00351 0.00073 0.00419 1.34421 D4 1.67649 0.00068 0.00324 0.00267 0.00586 1.68235 D5 -0.27591 -0.00025 -0.00314 0.00692 0.00381 -0.27209 D6 -3.07453 -0.00072 0.00030 -0.00998 -0.00968 -3.08421 D7 -2.24100 -0.00106 -0.00280 -0.00352 -0.00628 -2.24728 D8 -1.90453 -0.00070 -0.00306 -0.00158 -0.00461 -1.90914 D9 1.57810 0.00057 0.00042 0.00822 0.00865 1.58675 D10 -1.22053 0.00010 0.00386 -0.00868 -0.00484 -1.22537 D11 -0.38700 -0.00024 0.00077 -0.00222 -0.00144 -0.38844 D12 -0.05053 0.00012 0.00050 -0.00028 0.00023 -0.05029 D13 2.54116 -0.00022 -0.00021 0.00095 0.00075 2.54191 D14 2.99123 -0.00015 -0.00018 0.00213 0.00194 2.99317 D15 2.13708 -0.00014 0.00063 -0.00178 -0.00115 2.13593 D16 -2.02267 0.00017 0.00005 0.00361 0.00366 -2.01901 D17 2.09332 -0.00041 -0.00007 -0.00410 -0.00415 2.08917 D18 2.54338 -0.00035 -0.00005 -0.00292 -0.00296 2.54042 D19 1.68923 -0.00034 0.00077 -0.00683 -0.00605 1.68318 D20 -2.47052 -0.00003 0.00019 -0.00144 -0.00123 -2.47175 D21 3.10858 -0.00014 0.00023 -0.00187 -0.00164 3.10695 D22 -2.72453 -0.00007 0.00025 -0.00070 -0.00045 -2.72498 D23 2.70450 -0.00007 0.00107 -0.00460 -0.00354 2.70096 D24 -1.45525 0.00024 0.00049 0.00079 0.00128 -1.45398 D25 -0.96300 0.00088 0.00133 0.00588 0.00721 -0.95579 D26 -0.50680 -0.00060 -0.00640 0.00712 0.00080 -0.50600 D27 3.07442 0.00060 -0.00038 0.00906 0.00869 3.08311 D28 1.21573 -0.00008 -0.00367 0.00934 0.00569 1.22142 D29 2.97778 -0.00106 -0.00296 -0.00974 -0.01265 2.96512 D30 0.27581 0.00014 0.00307 -0.00781 -0.00477 0.27104 D31 -1.58288 -0.00054 -0.00022 -0.00753 -0.00777 -1.59065 D32 -1.34134 -0.00018 -0.00340 0.00114 -0.00220 -1.34354 D33 2.23988 0.00101 0.00263 0.00308 0.00568 2.24556 D34 0.38119 0.00034 -0.00066 0.00336 0.00268 0.38388 D35 -1.67813 -0.00060 -0.00317 -0.00144 -0.00455 -1.68268 D36 1.90309 0.00060 0.00286 0.00050 0.00333 1.90643 D37 0.04440 -0.00008 -0.00043 0.00078 0.00033 0.04474 D38 -1.68501 0.00020 -0.00071 0.00482 0.00409 -1.68091 D39 -2.70446 0.00009 -0.00098 0.00553 0.00455 -2.69992 D40 -2.13249 0.00012 -0.00063 0.00176 0.00112 -2.13136 D41 2.47927 -0.00010 -0.00014 -0.00105 -0.00121 2.47806 D42 1.45982 -0.00020 -0.00041 -0.00034 -0.00076 1.45906 D43 2.03179 -0.00017 -0.00007 -0.00411 -0.00418 2.02761 D44 -2.09394 0.00034 0.00015 0.00236 0.00249 -2.09145 D45 -3.11340 0.00023 -0.00012 0.00308 0.00295 -3.11045 D46 -2.54142 0.00026 0.00022 -0.00070 -0.00047 -2.54190 D47 -2.54341 0.00023 0.00015 0.00048 0.00063 -2.54278 D48 2.72032 0.00012 -0.00012 0.00120 0.00108 2.72140 D49 -2.99089 0.00015 0.00022 -0.00258 -0.00234 -2.99323 D50 -2.41573 -0.00007 -0.00019 -0.00323 -0.00342 -2.41915 D51 2.41548 0.00016 0.00022 0.00382 0.00404 2.41953 D52 -3.13837 0.00000 0.00004 -0.00056 -0.00051 -3.13888 D53 3.13679 0.00005 -0.00001 0.00028 0.00027 3.13706 D54 1.68482 0.00028 0.00039 0.00734 0.00773 1.69255 D55 2.41415 0.00012 0.00022 0.00296 0.00318 2.41733 D56 -1.68563 -0.00033 -0.00043 -0.00885 -0.00928 -1.69492 D57 -3.13761 -0.00010 -0.00002 -0.00179 -0.00182 -3.13943 D58 -2.40828 -0.00026 -0.00020 -0.00617 -0.00637 -2.41465 D59 -2.47969 0.00015 0.00034 0.00138 0.00173 -2.47795 D60 -1.46074 0.00023 0.00043 0.00070 0.00114 -1.45960 D61 -2.02276 0.00003 0.00014 0.00051 0.00064 -2.02212 D62 1.68478 -0.00020 0.00096 -0.00507 -0.00410 1.68069 D63 2.70373 -0.00012 0.00105 -0.00574 -0.00469 2.69904 D64 2.14171 -0.00033 0.00076 -0.00593 -0.00519 2.13652 D65 2.09165 -0.00029 0.00012 -0.00261 -0.00247 2.08918 D66 3.11059 -0.00021 0.00022 -0.00328 -0.00306 3.10753 D67 2.54857 -0.00041 -0.00008 -0.00347 -0.00356 2.54501 D68 2.54112 -0.00022 0.00005 -0.00123 -0.00117 2.53995 D69 -2.72312 -0.00014 0.00015 -0.00190 -0.00176 -2.72488 D70 2.99804 -0.00035 -0.00015 -0.00209 -0.00226 2.99578 D71 0.97084 -0.00124 -0.00148 -0.00919 -0.01066 0.96018 D72 1.99699 0.00052 0.00109 0.00400 0.00509 2.00208 D73 -2.54161 0.00023 0.00000 -0.00078 -0.00079 -2.54240 D74 -2.99162 0.00016 0.00006 -0.00213 -0.00207 -2.99369 D75 2.02805 -0.00020 -0.00016 -0.00484 -0.00500 2.02305 D76 -2.13569 0.00011 -0.00088 0.00210 0.00122 -2.13448 D77 -2.09510 0.00034 -0.00015 0.00273 0.00256 -2.09254 D78 -2.54511 0.00026 -0.00009 0.00138 0.00128 -2.54383 D79 2.47456 -0.00010 -0.00030 -0.00133 -0.00165 2.47291 D80 -1.68919 0.00021 -0.00103 0.00560 0.00457 -1.68462 D81 -3.11506 0.00024 -0.00020 0.00341 0.00320 -3.11186 D82 2.71811 0.00017 -0.00014 0.00206 0.00193 2.72004 D83 1.45460 -0.00019 -0.00036 -0.00065 -0.00101 1.45359 D84 -2.70915 0.00012 -0.00108 0.00629 0.00521 -2.70394 D85 -1.99599 -0.00057 -0.00103 -0.00542 -0.00645 -2.00244 D86 0.37657 0.00037 -0.00073 0.00435 0.00360 0.38018 D87 0.03905 0.00001 -0.00048 0.00246 0.00196 0.04101 D88 -1.59942 -0.00041 -0.00032 -0.00546 -0.00579 -1.60521 D89 1.20395 0.00002 -0.00372 0.01140 0.00768 1.21163 D90 -1.33434 -0.00029 -0.00353 -0.00055 -0.00403 -1.33838 D91 -1.67187 -0.00065 -0.00328 -0.00245 -0.00568 -1.67754 D92 2.97285 -0.00107 -0.00312 -0.01036 -0.01343 2.95942 D93 -0.50697 -0.00064 -0.00652 0.00649 0.00005 -0.50692 D94 2.24200 0.00102 0.00271 0.00391 0.00659 2.24859 D95 1.90448 0.00066 0.00296 0.00201 0.00494 1.90942 D96 0.26601 0.00024 0.00312 -0.00590 -0.00281 0.26319 D97 3.06938 0.00067 -0.00028 0.01095 0.01066 3.08004 D98 -0.38119 -0.00030 0.00076 -0.00404 -0.00327 -0.38446 D99 1.33999 0.00022 0.00357 -0.00176 0.00175 1.34174 D100 -2.25146 -0.00096 -0.00252 -0.00187 -0.00436 -2.25582 D101 -0.04446 0.00007 0.00057 -0.00221 -0.00162 -0.04609 D102 1.67671 0.00058 0.00339 0.00007 0.00340 1.68011 D103 -1.91473 -0.00059 -0.00270 -0.00003 -0.00271 -1.91744 D104 -1.20952 0.00005 0.00364 -0.01057 -0.00694 -1.21646 D105 0.51165 0.00056 0.00646 -0.00829 -0.00191 0.50974 D106 -3.07979 -0.00062 0.00037 -0.00840 -0.00803 -3.08782 D107 1.59434 0.00048 0.00025 0.00604 0.00632 1.60066 D108 -2.96767 0.00099 0.00307 0.00832 0.01134 -2.95633 D109 -0.27593 -0.00019 -0.00302 0.00821 0.00523 -0.27070 Item Value Threshold Converged? Maximum Force 0.001150 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.015635 0.001800 NO RMS Displacement 0.003074 0.001200 NO Predicted change in Energy=-1.870941D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204665 -0.554256 -1.994938 2 1 0 1.340504 -1.612489 -2.108659 3 1 0 2.089985 0.036566 -2.144666 4 6 0 -0.042321 0.011265 -2.183971 5 1 0 -0.100979 1.085343 -2.225755 6 6 0 -1.210532 -0.683794 -1.940887 7 1 0 -1.237203 -1.750820 -2.049647 8 1 0 -2.159954 -0.191796 -2.048342 9 6 0 -1.158028 -0.757729 0.260333 10 1 0 -1.297523 0.300977 0.364519 11 1 0 -2.042289 -1.349458 0.412123 12 6 0 0.089124 -1.318856 0.452604 13 1 0 0.150585 -2.392134 0.508035 14 6 0 1.257340 -0.623763 0.202394 15 1 0 1.284602 0.443896 0.305199 16 1 0 2.207933 -1.111972 0.317221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072960 0.000000 3 H 1.074839 1.811740 0.000000 4 C 1.382217 2.134117 2.132818 0.000000 5 H 2.108618 3.061026 2.430397 1.076490 0.000000 6 C 2.419273 2.720001 3.384355 1.380911 2.107630 7 H 2.719831 2.582090 3.778089 2.133244 3.060366 8 H 3.384508 3.778256 4.257160 2.131666 2.429390 9 C 3.272609 3.547591 4.118800 2.794777 3.270305 10 H 3.543926 4.091106 4.223877 2.855568 2.959133 11 H 4.119344 4.226915 5.053110 3.548400 4.081095 12 C 2.796338 2.865701 3.547735 2.956016 3.604153 13 H 3.279291 2.978395 4.086157 3.613922 4.430545 14 C 2.199062 2.515048 2.576437 2.790541 3.265269 15 H 2.508651 3.171523 2.610824 2.853746 2.955844 16 H 2.581409 2.624470 2.719180 3.547008 4.077498 6 7 8 9 10 6 C 0.000000 7 H 1.072886 0.000000 8 H 1.074714 1.811637 0.000000 9 C 2.203087 2.515653 2.579557 0.000000 10 H 2.508434 3.168866 2.609313 1.072927 0.000000 11 H 2.582941 2.620986 2.721749 1.074756 1.811320 12 C 2.796643 2.864786 3.547302 1.381022 2.134106 13 H 3.281506 2.979761 4.088415 2.108342 3.061121 14 C 3.269197 3.544671 4.114646 2.419774 2.721903 15 H 3.541509 4.089203 4.219980 2.722565 2.586758 16 H 4.119259 4.228375 5.051836 3.385029 3.779800 11 12 13 14 15 11 H 0.000000 12 C 2.132017 0.000000 13 H 2.430034 1.076465 0.000000 14 C 3.384992 1.382204 2.108426 0.000000 15 H 3.780973 2.134992 3.061079 1.072944 0.000000 16 H 4.257909 2.133185 2.430618 1.074784 1.809257 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 -1.077089 -1.205196 0.253555 2 1 0 -0.906923 -1.286620 1.309802 3 1 0 -1.347636 -2.123251 -0.235586 4 6 0 -1.445992 0.006317 -0.300221 5 1 0 -1.767916 0.007015 -1.327448 6 6 0 -1.067100 1.214055 0.251797 7 1 0 -0.894965 1.295442 1.307652 8 1 0 -1.328780 2.133866 -0.238594 9 6 0 1.077922 1.205556 -0.250600 10 1 0 0.898317 1.290432 -1.304976 11 1 0 1.350729 2.122639 0.238926 12 6 0 1.448810 -0.006298 0.298101 13 1 0 1.783783 -0.009588 1.321116 14 6 0 1.063033 -1.214172 -0.252084 15 1 0 0.885005 -1.296291 -1.306963 16 1 0 1.330877 -2.135219 0.232780 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5496686 3.6609756 2.3239886 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5826796657 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.614792552 A.U. after 10 cycles Convg = 0.5513D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000907691 -0.000135042 0.012373960 2 1 -0.000540092 -0.000015762 -0.000506514 3 1 -0.000417416 -0.000492592 -0.001152900 4 6 0.000000007 0.000678032 0.005395826 5 1 -0.000021082 -0.000142465 -0.002220583 6 6 -0.000339889 -0.000231931 0.010975971 7 1 0.000522106 0.000006068 -0.000439030 8 1 0.000316588 -0.000409541 -0.001050423 9 6 -0.000788690 0.000293727 -0.011275068 10 1 0.000655836 -0.000040202 0.000665052 11 1 0.000370624 0.000409690 0.001049036 12 6 -0.000122852 -0.000819794 -0.005354124 13 1 -0.000044776 0.000160578 0.001898842 14 6 0.000776732 0.000641327 -0.011944879 15 1 -0.000836640 -0.000003666 0.000647107 16 1 -0.000438147 0.000101571 0.000937727 ------------------------------------------------------------------- Cartesian Forces: Max 0.012373960 RMS 0.003600502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002443967 RMS 0.000531849 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 Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -2.95D-04 DEPred=-1.87D-04 R= 1.58D+00 SS= 1.41D+00 RLast= 7.81D-02 DXNew= 2.4000D+00 2.3430D-01 Trust test= 1.58D+00 RLast= 7.81D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.01307 0.01812 0.01830 0.01870 0.02534 Eigenvalues --- 0.02960 0.03403 0.03851 0.03984 0.04008 Eigenvalues --- 0.04255 0.04721 0.04826 0.05383 0.05449 Eigenvalues --- 0.05488 0.05928 0.06032 0.06339 0.06544 Eigenvalues --- 0.07241 0.07388 0.09456 0.09620 0.09884 Eigenvalues --- 0.10819 0.25979 0.26128 0.26222 0.26489 Eigenvalues --- 0.27734 0.28151 0.29307 0.29689 0.32051 Eigenvalues --- 0.32507 0.33307 0.36500 0.36536 0.38692 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-6.69315072D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.49907 -1.56625 0.06719 Iteration 1 RMS(Cart)= 0.00565174 RMS(Int)= 0.00009512 Iteration 2 RMS(Cart)= 0.00004348 RMS(Int)= 0.00007471 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007471 Iteration 1 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000723 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000780 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000893 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00001012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02760 0.00041 0.00224 -0.00119 0.00107 2.02867 R2 2.03115 0.00017 -0.00163 0.00021 -0.00140 2.02975 R3 2.61201 0.00058 0.00463 -0.00356 0.00119 2.61320 R4 5.28431 -0.00159 -0.01291 -0.00396 -0.01689 5.26742 R5 4.15563 -0.00244 0.00001 0.00000 0.00007 4.15570 R6 4.74066 -0.00098 0.01703 0.00344 0.02046 4.76112 R7 4.87816 -0.00119 0.00850 0.00708 0.01553 4.89368 R8 5.41539 -0.00080 -0.00664 -0.00434 -0.01115 5.40424 R9 4.75275 -0.00102 0.01765 0.00182 0.01955 4.77230 R10 4.86876 -0.00121 0.00734 0.00983 0.01715 4.88591 R11 2.03427 -0.00005 -0.00046 -0.00002 -0.00049 2.03378 R12 2.60954 0.00055 0.00437 -0.00359 0.00090 2.61044 R13 5.28136 -0.00151 -0.01194 -0.00349 -0.01546 5.26590 R14 5.39624 -0.00074 -0.00474 -0.00277 -0.00766 5.38858 R15 5.58606 -0.00130 -0.02184 -0.00339 -0.02528 5.56078 R16 5.27336 -0.00149 -0.00738 -0.00363 -0.01100 5.26236 R17 5.39280 -0.00075 -0.00666 -0.00086 -0.00775 5.38504 R18 2.02746 0.00038 0.00203 -0.00110 0.00096 2.02842 R19 2.03092 0.00018 -0.00111 0.00001 -0.00107 2.02984 R20 4.16323 -0.00226 0.00001 0.00000 0.00006 4.16330 R21 4.74025 -0.00083 0.01818 0.00358 0.02182 4.76207 R22 4.88105 -0.00109 0.00871 0.00811 0.01679 4.89784 R23 5.28489 -0.00148 -0.00830 -0.00477 -0.01307 5.27182 R24 4.75389 -0.00090 0.01486 0.00191 0.01679 4.77068 R25 5.41366 -0.00077 -0.00563 -0.00501 -0.01082 5.40284 R26 4.87466 -0.00107 0.00905 0.00791 0.01694 4.89159 R27 2.02754 0.00029 0.00222 -0.00125 0.00102 2.02856 R28 2.03099 0.00019 -0.00121 0.00012 -0.00105 2.02995 R29 2.60975 0.00054 0.00479 -0.00381 0.00111 2.61086 R30 2.03422 -0.00006 -0.00024 -0.00026 -0.00051 2.03372 R31 2.61199 0.00069 0.00473 -0.00323 0.00162 2.61361 R32 2.02757 0.00035 0.00205 -0.00131 0.00082 2.02839 R33 2.03105 0.00024 -0.00163 0.00018 -0.00140 2.02965 A1 2.00766 0.00002 0.00428 -0.00175 0.00252 2.01018 A2 2.09815 -0.00032 -0.00778 -0.00072 -0.00835 2.08980 A3 2.07781 0.00075 0.00964 0.00081 0.01025 2.08806 A4 1.40265 0.00049 0.01133 0.00378 0.01511 1.41776 A5 2.09340 -0.00023 -0.00052 -0.00023 -0.00064 2.09276 A6 2.21532 0.00085 0.00804 0.00561 0.01364 2.22895 A7 1.45329 0.00052 0.01093 0.00670 0.01761 1.47090 A8 1.49413 0.00047 0.00594 0.00339 0.00934 1.50347 A9 2.16702 0.00027 -0.00663 -0.00143 -0.00810 2.15892 A10 0.82165 0.00033 -0.00147 -0.00048 -0.00195 0.81970 A11 0.81206 0.00036 0.00020 -0.00027 -0.00004 0.81202 A12 0.72625 0.00033 0.00183 -0.00221 -0.00038 0.72587 A13 2.05182 0.00007 0.00307 0.00194 0.00479 2.05662 A14 2.13317 -0.00010 0.00050 -0.00205 -0.00158 2.13159 A15 1.69911 0.00003 0.00493 -0.00061 0.00433 1.70344 A16 1.89232 -0.00007 0.00262 -0.00128 0.00132 1.89364 A17 2.05211 0.00009 0.00333 0.00226 0.00535 2.05746 A18 1.86161 0.00042 0.00963 0.00509 0.01461 1.87622 A19 1.48013 0.00029 0.00859 0.00509 0.01367 1.49380 A20 2.07831 0.00058 0.01354 0.00628 0.01976 2.09807 A21 1.86046 0.00042 0.00922 0.00512 0.01421 1.87467 A22 1.47860 0.00027 0.00822 0.00523 0.01347 1.49206 A23 1.70008 0.00010 0.00661 -0.00081 0.00582 1.70590 A24 1.89243 0.00000 0.00268 -0.00083 0.00181 1.89424 A25 0.89616 0.00047 0.00355 -0.00130 0.00228 0.89844 A26 1.00566 0.00032 -0.00172 -0.00172 -0.00349 1.00218 A27 0.75127 0.00021 0.00165 -0.00067 0.00099 0.75226 A28 1.00582 0.00033 -0.00014 -0.00227 -0.00245 1.00338 A29 0.94043 0.00010 -0.00671 -0.00292 -0.00970 0.93073 A30 0.75182 0.00023 0.00054 -0.00030 0.00025 0.75206 A31 2.09875 -0.00033 -0.00825 -0.00019 -0.00827 2.09048 A32 2.09361 -0.00020 0.00020 -0.00014 0.00019 2.09380 A33 2.16820 0.00017 -0.00861 -0.00150 -0.01017 2.15803 A34 2.00777 0.00006 0.00535 -0.00196 0.00339 2.01116 A35 2.07458 0.00071 0.00766 0.00098 0.00844 2.08303 A36 1.39797 0.00051 0.01179 0.00345 0.01520 1.41317 A37 1.45205 0.00050 0.00972 0.00650 0.01618 1.46823 A38 1.49531 0.00044 0.00494 0.00277 0.00776 1.50307 A39 2.21438 0.00078 0.00818 0.00455 0.01271 2.22710 A40 0.72690 0.00027 -0.00072 -0.00157 -0.00229 0.72461 A41 0.82125 0.00029 -0.00068 -0.00095 -0.00161 0.81963 A42 0.81133 0.00031 0.00069 -0.00070 0.00002 0.81135 A43 0.82043 0.00032 -0.00040 -0.00069 -0.00107 0.81936 A44 0.81198 0.00032 0.00135 -0.00089 0.00048 0.81246 A45 2.21864 0.00077 0.00843 0.00451 0.01292 2.23155 A46 0.72661 0.00028 -0.00037 -0.00150 -0.00186 0.72475 A47 2.06531 0.00079 0.00975 0.00217 0.01178 2.07709 A48 1.45700 0.00045 0.00953 0.00628 0.01577 1.47276 A49 1.38973 0.00059 0.01335 0.00453 0.01786 1.40760 A50 1.49836 0.00043 0.00480 0.00285 0.00769 1.50605 A51 2.17063 0.00018 -0.00693 -0.00206 -0.00906 2.16157 A52 2.00710 0.00010 0.00466 -0.00166 0.00297 2.01006 A53 2.09997 -0.00036 -0.00747 -0.00110 -0.00840 2.09156 A54 2.09397 -0.00023 -0.00129 0.00028 -0.00090 2.09307 A55 0.89465 0.00046 0.00372 -0.00107 0.00269 0.89734 A56 1.00205 0.00036 0.00016 -0.00142 -0.00127 1.00078 A57 1.69845 0.00007 0.00528 -0.00036 0.00494 1.70338 A58 1.87016 0.00038 0.00877 0.00433 0.01298 1.88314 A59 0.75005 0.00025 0.00165 -0.00043 0.00123 0.75128 A60 1.00187 0.00037 0.00019 -0.00161 -0.00144 1.00044 A61 0.93485 0.00016 -0.00446 -0.00229 -0.00680 0.92805 A62 1.88762 0.00002 0.00327 -0.00032 0.00294 1.89056 A63 1.48964 0.00023 0.00772 0.00426 0.01193 1.50157 A64 0.74984 0.00024 0.00140 -0.00026 0.00116 0.75100 A65 2.09106 0.00051 0.01195 0.00505 0.01693 2.10799 A66 1.87236 0.00036 0.00778 0.00416 0.01181 1.88417 A67 1.69476 0.00006 0.00688 -0.00043 0.00647 1.70124 A68 1.49179 0.00021 0.00689 0.00401 0.01087 1.50265 A69 1.88495 0.00000 0.00481 -0.00034 0.00447 1.88942 A70 2.05312 0.00007 0.00241 0.00227 0.00450 2.05762 A71 2.13379 -0.00012 0.00012 -0.00245 -0.00241 2.13138 A72 2.05157 0.00009 0.00420 0.00229 0.00626 2.05783 A73 0.72724 0.00029 -0.00075 -0.00158 -0.00233 0.72491 A74 0.82175 0.00034 -0.00089 -0.00081 -0.00169 0.82006 A75 2.06962 0.00081 0.00927 0.00196 0.01094 2.08056 A76 1.46093 0.00043 0.00774 0.00615 0.01383 1.47476 A77 0.81367 0.00032 0.00077 -0.00099 -0.00020 0.81346 A78 2.17358 0.00017 -0.00913 -0.00206 -0.01125 2.16233 A79 1.39392 0.00060 0.01475 0.00381 0.01852 1.41244 A80 1.49864 0.00046 0.00650 0.00208 0.00858 1.50723 A81 2.22264 0.00079 0.00768 0.00392 0.01158 2.23422 A82 2.09965 -0.00044 -0.01286 0.00069 -0.01202 2.08763 A83 2.09411 -0.00025 -0.00493 0.00156 -0.00323 2.09088 A84 2.00346 0.00019 0.01513 -0.00465 0.01045 2.01391 D1 -2.96379 0.00097 0.01754 0.00706 0.02467 -2.93912 D2 0.50728 0.00077 -0.00689 -0.00084 -0.00763 0.49965 D3 1.34421 0.00043 0.00199 0.00070 0.00275 1.34696 D4 1.68235 0.00064 0.00483 0.00100 0.00588 1.68824 D5 -0.27209 -0.00035 0.00956 -0.00022 0.00932 -0.26278 D6 -3.08421 -0.00055 -0.01487 -0.00812 -0.02298 -3.10719 D7 -2.24728 -0.00090 -0.00600 -0.00658 -0.01260 -2.25988 D8 -1.90914 -0.00068 -0.00316 -0.00628 -0.00947 -1.91860 D9 1.58675 0.00034 0.01245 0.00334 0.01578 1.60253 D10 -1.22537 0.00014 -0.01198 -0.00456 -0.01651 -1.24188 D11 -0.38844 -0.00020 -0.00310 -0.00302 -0.00613 -0.39457 D12 -0.05029 0.00001 -0.00027 -0.00272 -0.00300 -0.05329 D13 2.54191 -0.00011 0.00137 0.00312 0.00450 2.54641 D14 2.99317 -0.00002 0.00313 0.00384 0.00696 3.00013 D15 2.13593 -0.00010 -0.00250 0.00116 -0.00138 2.13455 D16 -2.01901 0.00015 0.00543 0.00499 0.01045 -2.00856 D17 2.08917 -0.00021 -0.00613 -0.00055 -0.00667 2.08250 D18 2.54042 -0.00012 -0.00438 0.00018 -0.00421 2.53621 D19 1.68318 -0.00019 -0.01001 -0.00250 -0.01255 1.67063 D20 -2.47175 0.00005 -0.00208 0.00133 -0.00072 -2.47247 D21 3.10695 -0.00008 -0.00273 -0.00339 -0.00616 3.10079 D22 -2.72498 0.00001 -0.00098 -0.00266 -0.00370 -2.72868 D23 2.70096 -0.00006 -0.00661 -0.00534 -0.01204 2.68893 D24 -1.45398 0.00018 0.00132 -0.00151 -0.00020 -1.45418 D25 -0.95579 0.00056 0.00918 0.00242 0.01171 -0.94408 D26 -0.50600 -0.00073 0.00903 0.00089 0.00977 -0.49623 D27 3.08311 0.00044 0.01348 0.00720 0.02066 3.10376 D28 1.22142 -0.00016 0.01301 0.00451 0.01743 1.23885 D29 2.96512 -0.00093 -0.01535 -0.00696 -0.02244 2.94268 D30 0.27104 0.00025 -0.01090 -0.00064 -0.01155 0.25949 D31 -1.59065 -0.00035 -0.01138 -0.00334 -0.01478 -1.60542 D32 -1.34354 -0.00034 0.00085 -0.00057 0.00019 -1.34335 D33 2.24556 0.00083 0.00530 0.00575 0.01108 2.25664 D34 0.38388 0.00024 0.00483 0.00305 0.00785 0.39173 D35 -1.68268 -0.00057 -0.00295 -0.00038 -0.00341 -1.68609 D36 1.90643 0.00060 0.00150 0.00594 0.00748 1.91390 D37 0.04474 0.00001 0.00103 0.00324 0.00425 0.04899 D38 -1.68091 0.00012 0.00700 0.00240 0.00943 -1.67148 D39 -2.69992 0.00004 0.00801 0.00377 0.01183 -2.68808 D40 -2.13136 0.00005 0.00246 -0.00296 -0.00046 -2.13182 D41 2.47806 -0.00011 -0.00164 -0.00118 -0.00285 2.47521 D42 1.45906 -0.00019 -0.00063 0.00019 -0.00045 1.45861 D43 2.02761 -0.00018 -0.00618 -0.00654 -0.01274 2.01487 D44 -2.09145 0.00019 0.00355 0.00131 0.00486 -2.08659 D45 -3.11045 0.00012 0.00456 0.00268 0.00725 -3.10319 D46 -2.54190 0.00012 -0.00098 -0.00405 -0.00503 -2.54693 D47 -2.54278 0.00009 0.00076 0.00082 0.00160 -2.54118 D48 2.72140 0.00001 0.00177 0.00219 0.00400 2.72540 D49 -2.99323 0.00002 -0.00378 -0.00454 -0.00829 -3.00152 D50 -2.41915 -0.00007 -0.00489 -0.00163 -0.00653 -2.42568 D51 2.41953 0.00011 0.00580 0.00171 0.00755 2.42707 D52 -3.13888 -0.00002 -0.00082 -0.00009 -0.00091 -3.13979 D53 3.13706 0.00005 0.00042 0.00100 0.00142 3.13848 D54 1.69255 0.00023 0.01111 0.00434 0.01550 1.70805 D55 2.41733 0.00011 0.00449 0.00254 0.00704 2.42437 D56 -1.69492 -0.00020 -0.01339 -0.00317 -0.01663 -1.71154 D57 -3.13943 -0.00002 -0.00270 0.00017 -0.00255 3.14121 D58 -2.41465 -0.00015 -0.00931 -0.00163 -0.01100 -2.42565 D59 -2.47795 0.00013 0.00219 0.00137 0.00361 -2.47434 D60 -1.45960 0.00021 0.00119 -0.00002 0.00120 -1.45840 D61 -2.02212 0.00014 0.00079 0.00788 0.00867 -2.01345 D62 1.68069 -0.00015 -0.00731 -0.00249 -0.00983 1.67085 D63 2.69904 -0.00007 -0.00831 -0.00387 -0.01224 2.68680 D64 2.13652 -0.00014 -0.00870 0.00402 -0.00477 2.13175 D65 2.08918 -0.00019 -0.00385 -0.00106 -0.00490 2.08428 D66 3.10753 -0.00011 -0.00485 -0.00245 -0.00731 3.10023 D67 2.54501 -0.00018 -0.00524 0.00545 0.00016 2.54518 D68 2.53995 -0.00010 -0.00181 -0.00015 -0.00198 2.53797 D69 -2.72488 -0.00002 -0.00281 -0.00154 -0.00438 -2.72926 D70 2.99578 -0.00010 -0.00320 0.00636 0.00308 2.99887 D71 0.96018 -0.00069 -0.01417 -0.00156 -0.01583 0.94435 D72 2.00208 0.00029 0.00631 0.00343 0.00987 2.01196 D73 -2.54240 0.00013 -0.00118 -0.00313 -0.00431 -2.54671 D74 -2.99369 0.00003 -0.00318 -0.00386 -0.00702 -3.00071 D75 2.02305 -0.00018 -0.00731 -0.00535 -0.01269 2.01036 D76 -2.13448 0.00006 0.00290 -0.00161 0.00134 -2.13314 D77 -2.09254 0.00022 0.00402 0.00195 0.00595 -2.08659 D78 -2.54383 0.00012 0.00202 0.00121 0.00324 -2.54059 D79 2.47291 -0.00009 -0.00210 -0.00028 -0.00242 2.47049 D80 -1.68462 0.00015 0.00810 0.00346 0.01160 -1.67302 D81 -3.11186 0.00013 0.00505 0.00339 0.00846 -3.10340 D82 2.72004 0.00004 0.00306 0.00266 0.00575 2.72579 D83 1.45359 -0.00017 -0.00107 0.00117 0.00008 1.45367 D84 -2.70394 0.00007 0.00913 0.00491 0.01411 -2.68983 D85 -2.00244 -0.00028 -0.00841 -0.00248 -0.01102 -2.01346 D86 0.38018 0.00027 0.00630 0.00338 0.00966 0.38984 D87 0.04101 0.00006 0.00353 0.00334 0.00684 0.04785 D88 -1.60521 -0.00025 -0.00829 -0.00238 -0.01069 -1.61591 D89 1.21163 -0.00009 0.01607 0.00550 0.02150 1.23313 D90 -1.33838 -0.00040 -0.00172 -0.00065 -0.00242 -1.34080 D91 -1.67754 -0.00061 -0.00449 -0.00069 -0.00525 -1.68279 D92 2.95942 -0.00092 -0.01631 -0.00641 -0.02278 2.93664 D93 -0.50692 -0.00075 0.00805 0.00147 0.00942 -0.49750 D94 2.24859 0.00084 0.00656 0.00611 0.01270 2.26129 D95 1.90942 0.00062 0.00379 0.00607 0.00988 1.91930 D96 0.26319 0.00032 -0.00803 0.00035 -0.00765 0.25555 D97 3.08004 0.00048 0.01633 0.00824 0.02455 3.10459 D98 -0.38446 -0.00022 -0.00583 -0.00285 -0.00865 -0.39311 D99 1.34174 0.00040 -0.00174 0.00160 -0.00003 1.34171 D100 -2.25582 -0.00081 -0.00346 -0.00560 -0.00913 -2.26495 D101 -0.04609 0.00000 -0.00314 -0.00275 -0.00585 -0.05194 D102 1.68011 0.00061 0.00095 0.00169 0.00277 1.68289 D103 -1.91744 -0.00060 -0.00077 -0.00551 -0.00633 -1.92377 D104 -1.21646 0.00011 -0.01485 -0.00522 -0.01999 -1.23645 D105 0.50974 0.00073 -0.01077 -0.00078 -0.01137 0.49837 D106 -3.08782 -0.00048 -0.01249 -0.00798 -0.02047 -3.10828 D107 1.60066 0.00028 0.00916 0.00265 0.01190 1.61256 D108 -2.95633 0.00089 0.01325 0.00710 0.02052 -2.93580 D109 -0.27070 -0.00032 0.01153 -0.00010 0.01142 -0.25928 Item Value Threshold Converged? Maximum Force 0.000668 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.028309 0.001800 NO RMS Displacement 0.005658 0.001200 NO Predicted change in Energy=-2.229295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204470 -0.554733 -1.994073 2 1 0 1.329257 -1.613722 -2.118300 3 1 0 2.089673 0.031725 -2.155826 4 6 0 -0.042554 0.014877 -2.175003 5 1 0 -0.101337 1.087971 -2.232343 6 6 0 -1.210652 -0.684562 -1.941424 7 1 0 -1.225837 -1.751356 -2.059323 8 1 0 -2.160574 -0.197266 -2.059676 9 6 0 -1.156834 -0.756427 0.259867 10 1 0 -1.284179 0.303140 0.375760 11 1 0 -2.041416 -1.343475 0.423577 12 6 0 0.089947 -1.322998 0.442566 13 1 0 0.150606 -2.395331 0.510523 14 6 0 1.258221 -0.622456 0.203327 15 1 0 1.269622 0.444742 0.317762 16 1 0 2.207496 -1.109148 0.328150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073528 0.000000 3 H 1.074096 1.813047 0.000000 4 C 1.382844 2.130121 2.132380 0.000000 5 H 2.111961 3.059207 2.433523 1.076232 0.000000 6 C 2.419182 2.710307 3.383960 1.381386 2.111181 7 H 2.709715 2.559478 3.765807 2.129112 3.058792 8 H 3.384613 3.766790 4.257498 2.131740 2.433538 9 C 3.270578 3.545601 4.122689 2.786597 3.275208 10 H 3.541953 4.089590 4.226757 2.851513 2.969390 11 H 4.123459 4.230320 5.060671 3.548688 4.090201 12 C 2.787400 2.859799 3.547650 2.942641 3.606175 13 H 3.281986 2.985104 4.093898 3.613650 4.440741 14 C 2.199100 2.525392 2.585511 2.784719 3.272070 15 H 2.519478 3.189863 2.638504 2.849643 2.965856 16 H 2.589625 2.647833 2.735984 3.548511 4.088296 6 7 8 9 10 6 C 0.000000 7 H 1.073396 0.000000 8 H 1.074148 1.813540 0.000000 9 C 2.203121 2.524536 2.588520 0.000000 10 H 2.519981 3.186532 2.636252 1.073466 0.000000 11 H 2.591826 2.645057 2.737616 1.074202 1.813018 12 C 2.789725 2.859060 3.548709 1.381609 2.130025 13 H 3.285088 2.985534 4.096214 2.111453 3.059169 14 C 3.270955 3.544650 4.121909 2.419429 2.711137 15 H 3.539916 4.086648 4.222633 2.708108 2.558381 16 H 4.124922 4.230867 5.060957 3.383459 3.766779 11 12 13 14 15 11 H 0.000000 12 C 2.131546 0.000000 13 H 2.432884 1.076196 0.000000 14 C 3.384669 1.383061 2.112881 0.000000 15 H 3.764557 2.128876 3.058655 1.073376 0.000000 16 H 4.256439 2.131394 2.432761 1.074045 1.815018 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 -1.070474 -1.209774 0.253461 2 1 0 -0.910695 -1.279515 1.312739 3 1 0 -1.346945 -2.129040 -0.228407 4 6 0 -1.438133 -0.000046 -0.306577 5 1 0 -1.774401 -0.001089 -1.328926 6 6 0 -1.073222 1.209406 0.252256 7 1 0 -0.910366 1.279963 1.310877 8 1 0 -1.348273 2.128456 -0.230947 9 6 0 1.071598 1.209627 -0.251222 10 1 0 0.903534 1.281699 -1.308999 11 1 0 1.350132 2.128349 0.230731 12 6 0 1.440165 0.000015 0.305412 13 1 0 1.786549 -0.000614 1.324340 14 6 0 1.069511 -1.209801 -0.252997 15 1 0 0.903071 -1.276681 -1.311279 16 1 0 1.350724 -2.128089 0.227877 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5496400 3.6668495 2.3295657 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6373356030 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615053458 A.U. after 11 cycles Convg = 0.6033D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000909568 0.000224531 0.011854977 2 1 0.000129998 0.000326507 0.000485045 3 1 0.000146178 -0.000267484 -0.000609955 4 6 0.000005599 0.000221892 0.001736031 5 1 -0.000034984 -0.000077871 -0.000905049 6 6 0.001469756 0.000362920 0.010734373 7 1 -0.000196930 0.000274815 0.000445358 8 1 -0.000092243 -0.000328331 -0.000555843 9 6 0.000960074 -0.000284435 -0.010638560 10 1 -0.000049126 -0.000373691 -0.000336656 11 1 -0.000115160 0.000301870 0.000450658 12 6 -0.000199995 -0.000060665 -0.001764585 13 1 0.000046911 0.000083545 0.000647165 14 6 -0.002033030 -0.000698707 -0.011747992 15 1 0.000546154 -0.000300032 -0.000277974 16 1 0.000326366 0.000595137 0.000483006 ------------------------------------------------------------------- Cartesian Forces: Max 0.011854977 RMS 0.003311955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002346944 RMS 0.000483583 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 5 6 7 DE= -2.61D-04 DEPred=-2.23D-04 R= 1.17D+00 SS= 1.41D+00 RLast= 1.53D-01 DXNew= 2.4000D+00 4.5894D-01 Trust test= 1.17D+00 RLast= 1.53D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.01303 0.01411 0.01830 0.01858 0.02519 Eigenvalues --- 0.03151 0.03375 0.03848 0.03990 0.04009 Eigenvalues --- 0.04283 0.04711 0.04821 0.05333 0.05434 Eigenvalues --- 0.05467 0.05926 0.06042 0.06355 0.06534 Eigenvalues --- 0.07209 0.07536 0.09480 0.09628 0.09949 Eigenvalues --- 0.11128 0.25867 0.26052 0.26121 0.26413 Eigenvalues --- 0.27656 0.28068 0.29252 0.29898 0.32041 Eigenvalues --- 0.32470 0.33276 0.36516 0.36536 0.40530 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.35775203D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.68116 -1.56598 0.90390 -0.01908 Iteration 1 RMS(Cart)= 0.00202835 RMS(Int)= 0.00002894 Iteration 2 RMS(Cart)= 0.00000709 RMS(Int)= 0.00002725 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002725 Iteration 1 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000369 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02867 0.00037 -0.00062 0.00043 -0.00023 2.02845 R2 2.02975 0.00051 -0.00010 0.00005 -0.00004 2.02971 R3 2.61320 0.00010 -0.00228 0.00084 -0.00144 2.61175 R4 5.26742 -0.00143 -0.00569 0.00123 -0.00447 5.26295 R5 4.15570 -0.00235 0.00005 0.00000 0.00000 4.15570 R6 4.76112 -0.00141 0.00280 -0.00289 -0.00009 4.76103 R7 4.89368 -0.00122 0.00446 0.00293 0.00740 4.90108 R8 5.40424 -0.00077 -0.00651 -0.00364 -0.01011 5.39413 R9 4.77230 -0.00145 0.00178 -0.00418 -0.00244 4.76986 R10 4.88591 -0.00114 0.00593 0.00398 0.00990 4.89581 R11 2.03378 -0.00003 -0.00005 -0.00016 -0.00021 2.03358 R12 2.61044 0.00005 -0.00233 0.00072 -0.00162 2.60882 R13 5.26590 -0.00133 -0.00537 0.00160 -0.00377 5.26213 R14 5.38858 -0.00072 -0.00537 -0.00271 -0.00803 5.38054 R15 5.56078 -0.00068 -0.00779 0.00247 -0.00531 5.55548 R16 5.26236 -0.00145 -0.00479 0.00145 -0.00337 5.25899 R17 5.38504 -0.00062 -0.00390 -0.00147 -0.00530 5.37975 R18 2.02842 0.00033 -0.00056 0.00044 -0.00016 2.02827 R19 2.02984 0.00043 -0.00015 0.00000 -0.00014 2.02971 R20 4.16330 -0.00212 0.00004 0.00000 0.00000 4.16330 R21 4.76207 -0.00127 0.00296 -0.00322 -0.00031 4.76177 R22 4.89784 -0.00109 0.00492 0.00287 0.00778 4.90562 R23 5.27182 -0.00140 -0.00558 0.00084 -0.00477 5.26705 R24 4.77068 -0.00129 0.00165 -0.00387 -0.00224 4.76845 R25 5.40284 -0.00077 -0.00649 -0.00389 -0.01032 5.39252 R26 4.89159 -0.00106 0.00506 0.00336 0.00842 4.90001 R27 2.02856 0.00026 -0.00066 0.00046 -0.00024 2.02832 R28 2.02995 0.00045 -0.00010 -0.00010 -0.00019 2.02976 R29 2.61086 -0.00002 -0.00243 0.00067 -0.00177 2.60909 R30 2.03372 -0.00004 -0.00020 -0.00004 -0.00024 2.03348 R31 2.61361 0.00006 -0.00200 0.00046 -0.00156 2.61205 R32 2.02839 0.00041 -0.00058 0.00062 -0.00003 2.02836 R33 2.02965 0.00058 -0.00002 0.00008 0.00005 2.02970 A1 2.01018 -0.00031 -0.00083 -0.00126 -0.00207 2.00811 A2 2.08980 0.00015 -0.00068 -0.00017 -0.00087 2.08893 A3 2.08806 0.00046 0.00078 -0.00197 -0.00109 2.08697 A4 1.41776 0.00010 0.00292 -0.00106 0.00185 1.41961 A5 2.09276 -0.00027 0.00024 0.00125 0.00144 2.09420 A6 2.22895 0.00056 0.00396 0.00230 0.00626 2.23521 A7 1.47090 0.00015 0.00467 0.00256 0.00723 1.47813 A8 1.50347 0.00026 0.00202 0.00075 0.00281 1.50629 A9 2.15892 0.00048 -0.00218 0.00014 -0.00205 2.15686 A10 0.81970 0.00041 -0.00010 0.00038 0.00030 0.82000 A11 0.81202 0.00029 0.00013 0.00020 0.00032 0.81234 A12 0.72587 0.00027 -0.00119 -0.00051 -0.00168 0.72419 A13 2.05662 0.00013 0.00145 0.00057 0.00206 2.05868 A14 2.13159 -0.00033 -0.00101 -0.00042 -0.00146 2.13013 A15 1.70344 -0.00025 0.00076 -0.00049 0.00027 1.70371 A16 1.89364 -0.00019 0.00037 -0.00043 -0.00003 1.89360 A17 2.05746 0.00012 0.00167 0.00036 0.00207 2.05953 A18 1.87622 0.00027 0.00400 0.00242 0.00644 1.88266 A19 1.49380 0.00015 0.00380 0.00225 0.00604 1.49984 A20 2.09807 0.00033 0.00540 0.00278 0.00818 2.10625 A21 1.87467 0.00028 0.00396 0.00267 0.00665 1.88131 A22 1.49206 0.00013 0.00387 0.00251 0.00635 1.49841 A23 1.70590 -0.00022 0.00087 -0.00067 0.00019 1.70609 A24 1.89424 -0.00008 0.00080 -0.00029 0.00053 1.89478 A25 0.89844 0.00018 -0.00026 -0.00015 -0.00042 0.89802 A26 1.00218 0.00030 -0.00083 0.00021 -0.00059 1.00159 A27 0.75226 0.00016 0.00020 0.00009 0.00031 0.75257 A28 1.00338 0.00022 -0.00109 -0.00001 -0.00109 1.00229 A29 0.93073 0.00025 -0.00200 0.00022 -0.00175 0.92898 A30 0.75206 0.00024 0.00037 0.00020 0.00059 0.75265 A31 2.09048 0.00017 -0.00029 -0.00005 -0.00037 2.09011 A32 2.09380 -0.00026 0.00034 0.00116 0.00144 2.09525 A33 2.15803 0.00042 -0.00251 0.00022 -0.00230 2.15572 A34 2.01116 -0.00031 -0.00091 -0.00126 -0.00215 2.00901 A35 2.08303 0.00042 0.00076 -0.00173 -0.00089 2.08214 A36 1.41317 0.00009 0.00274 -0.00099 0.00175 1.41493 A37 1.46823 0.00021 0.00459 0.00262 0.00722 1.47545 A38 1.50307 0.00026 0.00168 0.00054 0.00225 1.50532 A39 2.22710 0.00050 0.00336 0.00207 0.00542 2.23252 A40 0.72461 0.00025 -0.00096 -0.00021 -0.00116 0.72345 A41 0.81963 0.00031 -0.00042 0.00024 -0.00017 0.81947 A42 0.81135 0.00023 -0.00014 0.00017 0.00003 0.81138 A43 0.81936 0.00034 -0.00018 0.00028 0.00012 0.81947 A44 0.81246 0.00023 -0.00020 0.00003 -0.00018 0.81228 A45 2.23155 0.00049 0.00325 0.00171 0.00496 2.23652 A46 0.72475 0.00025 -0.00091 -0.00023 -0.00113 0.72361 A47 2.07709 0.00046 0.00170 -0.00128 0.00047 2.07756 A48 1.47276 0.00016 0.00429 0.00226 0.00656 1.47932 A49 1.40760 0.00014 0.00358 -0.00055 0.00302 1.41062 A50 1.50605 0.00024 0.00160 0.00032 0.00196 1.50801 A51 2.16157 0.00040 -0.00262 -0.00018 -0.00281 2.15876 A52 2.01006 -0.00025 -0.00075 -0.00108 -0.00178 2.00828 A53 2.09156 0.00011 -0.00090 -0.00035 -0.00127 2.09029 A54 2.09307 -0.00024 0.00050 0.00139 0.00184 2.09491 A55 0.89734 0.00020 -0.00009 -0.00001 -0.00011 0.89723 A56 1.00078 0.00027 -0.00047 0.00028 -0.00018 1.00060 A57 1.70338 -0.00018 0.00093 -0.00029 0.00064 1.70402 A58 1.88314 0.00023 0.00344 0.00182 0.00528 1.88842 A59 0.75128 0.00021 0.00036 0.00022 0.00059 0.75187 A60 1.00044 0.00027 -0.00061 0.00024 -0.00035 1.00009 A61 0.92805 0.00025 -0.00138 0.00035 -0.00101 0.92704 A62 1.89056 -0.00008 0.00106 0.00000 0.00108 1.89164 A63 1.50157 0.00008 0.00317 0.00160 0.00476 1.50632 A64 0.75100 0.00020 0.00044 0.00025 0.00070 0.75169 A65 2.10799 0.00028 0.00444 0.00203 0.00648 2.11447 A66 1.88417 0.00022 0.00321 0.00195 0.00517 1.88935 A67 1.70124 -0.00024 0.00111 -0.00035 0.00075 1.70199 A68 1.50265 0.00008 0.00294 0.00170 0.00462 1.50728 A69 1.88942 -0.00015 0.00128 -0.00010 0.00119 1.89062 A70 2.05762 0.00011 0.00164 0.00059 0.00226 2.05988 A71 2.13138 -0.00032 -0.00139 -0.00031 -0.00172 2.12966 A72 2.05783 0.00012 0.00181 0.00014 0.00199 2.05983 A73 0.72491 0.00029 -0.00097 -0.00025 -0.00122 0.72369 A74 0.82006 0.00038 -0.00034 0.00031 -0.00002 0.82004 A75 2.08056 0.00047 0.00145 -0.00118 0.00041 2.08097 A76 1.47476 0.00017 0.00418 0.00234 0.00653 1.48129 A77 0.81346 0.00027 -0.00032 0.00006 -0.00027 0.81320 A78 2.16233 0.00047 -0.00292 0.00000 -0.00292 2.15941 A79 1.41244 0.00005 0.00318 -0.00076 0.00243 1.41487 A80 1.50723 0.00021 0.00130 0.00024 0.00160 1.50882 A81 2.23422 0.00051 0.00290 0.00175 0.00465 2.23887 A82 2.08763 0.00030 -0.00006 0.00052 0.00045 2.08808 A83 2.09088 -0.00021 0.00106 0.00173 0.00272 2.09360 A84 2.01391 -0.00051 -0.00194 -0.00248 -0.00438 2.00953 D1 -2.93912 0.00060 0.00526 0.00029 0.00555 -2.93357 D2 0.49965 0.00091 -0.00360 -0.00171 -0.00533 0.49432 D3 1.34696 0.00039 -0.00061 -0.00252 -0.00313 1.34382 D4 1.68824 0.00048 -0.00005 -0.00238 -0.00244 1.68580 D5 -0.26278 -0.00052 0.00188 -0.00048 0.00141 -0.26137 D6 -3.10719 -0.00021 -0.00698 -0.00248 -0.00947 -3.11666 D7 -2.25988 -0.00072 -0.00400 -0.00329 -0.00728 -2.26716 D8 -1.91860 -0.00064 -0.00344 -0.00315 -0.00658 -1.92518 D9 1.60253 0.00001 0.00324 0.00180 0.00507 1.60760 D10 -1.24188 0.00032 -0.00562 -0.00020 -0.00580 -1.24768 D11 -0.39457 -0.00019 -0.00263 -0.00100 -0.00361 -0.39819 D12 -0.05329 -0.00011 -0.00208 -0.00087 -0.00291 -0.05621 D13 2.54641 -0.00003 0.00233 0.00258 0.00494 2.55135 D14 3.00013 0.00004 0.00296 0.00276 0.00576 3.00589 D15 2.13455 0.00000 0.00030 0.00254 0.00286 2.13741 D16 -2.00856 0.00012 0.00390 0.00372 0.00763 -2.00093 D17 2.08250 -0.00003 -0.00090 -0.00029 -0.00120 2.08130 D18 2.53621 0.00004 -0.00027 -0.00011 -0.00038 2.53584 D19 1.67063 0.00000 -0.00293 -0.00033 -0.00328 1.66736 D20 -2.47247 0.00012 0.00067 0.00085 0.00149 -2.47098 D21 3.10079 -0.00001 -0.00267 -0.00135 -0.00400 3.09679 D22 -2.72868 0.00006 -0.00203 -0.00117 -0.00318 -2.73186 D23 2.68893 0.00002 -0.00470 -0.00140 -0.00607 2.68285 D24 -1.45418 0.00014 -0.00110 -0.00021 -0.00131 -1.45549 D25 -0.94408 0.00027 0.00206 -0.00016 0.00187 -0.94221 D26 -0.49623 -0.00090 0.00372 0.00163 0.00539 -0.49084 D27 3.10376 0.00013 0.00625 0.00234 0.00860 3.11236 D28 1.23885 -0.00036 0.00557 0.00037 0.00595 1.24480 D29 2.94268 -0.00059 -0.00512 -0.00040 -0.00549 2.93719 D30 0.25949 0.00044 -0.00258 0.00030 -0.00228 0.25721 D31 -1.60542 -0.00004 -0.00327 -0.00166 -0.00493 -1.61036 D32 -1.34335 -0.00036 0.00090 0.00250 0.00342 -1.33994 D33 2.25664 0.00068 0.00343 0.00320 0.00662 2.26326 D34 0.39173 0.00019 0.00275 0.00123 0.00397 0.39570 D35 -1.68609 -0.00043 0.00060 0.00257 0.00319 -1.68290 D36 1.91390 0.00060 0.00314 0.00328 0.00640 1.92030 D37 0.04899 0.00011 0.00245 0.00131 0.00375 0.05273 D38 -1.67148 0.00002 0.00256 0.00065 0.00322 -1.66826 D39 -2.68808 -0.00005 0.00370 0.00116 0.00486 -2.68323 D40 -2.13182 -0.00005 -0.00153 -0.00289 -0.00444 -2.13626 D41 2.47521 -0.00010 -0.00092 -0.00062 -0.00152 2.47369 D42 1.45861 -0.00017 0.00022 -0.00012 0.00012 1.45872 D43 2.01487 -0.00017 -0.00501 -0.00416 -0.00918 2.00570 D44 -2.08659 0.00009 0.00115 0.00096 0.00212 -2.08447 D45 -3.10319 0.00002 0.00229 0.00146 0.00376 -3.09944 D46 -2.54693 0.00002 -0.00293 -0.00258 -0.00554 -2.55246 D47 -2.54118 0.00003 0.00059 0.00089 0.00147 -2.53971 D48 2.72540 -0.00004 0.00173 0.00140 0.00311 2.72851 D49 -3.00152 -0.00004 -0.00350 -0.00264 -0.00619 -3.00771 D50 -2.42568 0.00001 -0.00149 -0.00008 -0.00157 -2.42725 D51 2.42707 -0.00003 0.00164 -0.00024 0.00138 2.42845 D52 -3.13979 -0.00002 -0.00015 0.00000 -0.00015 -3.13994 D53 3.13848 0.00004 0.00072 0.00031 0.00103 3.13951 D54 1.70805 -0.00001 0.00385 0.00014 0.00398 1.71203 D55 2.42437 0.00000 0.00206 0.00038 0.00245 2.42682 D56 -1.71154 0.00010 -0.00326 0.00042 -0.00282 -1.71436 D57 3.14121 0.00006 -0.00013 0.00025 0.00013 3.14134 D58 -2.42565 0.00007 -0.00192 0.00049 -0.00141 -2.42706 D59 -2.47434 0.00008 0.00104 0.00044 0.00145 -2.47289 D60 -1.45840 0.00017 -0.00004 -0.00013 -0.00019 -1.45858 D61 -2.01345 0.00021 0.00539 0.00424 0.00966 -2.00379 D62 1.67085 -0.00005 -0.00274 -0.00061 -0.00336 1.66749 D63 2.68680 0.00004 -0.00383 -0.00118 -0.00500 2.68180 D64 2.13175 0.00009 0.00160 0.00319 0.00484 2.13659 D65 2.08428 -0.00009 -0.00111 -0.00065 -0.00177 2.08251 D66 3.10023 0.00000 -0.00220 -0.00121 -0.00341 3.09682 D67 2.54518 0.00004 0.00323 0.00315 0.00644 2.55161 D68 2.53797 -0.00002 -0.00030 -0.00044 -0.00073 2.53724 D69 -2.72926 0.00007 -0.00138 -0.00101 -0.00237 -2.73164 D70 2.99887 0.00011 0.00405 0.00336 0.00747 3.00634 D71 0.94435 -0.00015 -0.00187 0.00057 -0.00127 0.94309 D72 2.01196 0.00006 0.00260 0.00118 0.00373 2.01569 D73 -2.54671 0.00004 -0.00224 -0.00251 -0.00477 -2.55148 D74 -3.00071 -0.00005 -0.00293 -0.00268 -0.00565 -3.00636 D75 2.01036 -0.00013 -0.00427 -0.00339 -0.00767 2.00269 D76 -2.13314 -0.00003 -0.00047 -0.00270 -0.00320 -2.13634 D77 -2.08659 0.00011 0.00174 0.00094 0.00269 -2.08390 D78 -2.54059 0.00003 0.00105 0.00077 0.00181 -2.53877 D79 2.47049 -0.00006 -0.00029 0.00006 -0.00021 2.47027 D80 -1.67302 0.00004 0.00351 0.00075 0.00426 -1.66875 D81 -3.10340 0.00002 0.00286 0.00147 0.00432 -3.09908 D82 2.72579 -0.00006 0.00216 0.00130 0.00344 2.72923 D83 1.45367 -0.00015 0.00082 0.00059 0.00142 1.45509 D84 -2.68983 -0.00005 0.00462 0.00128 0.00589 -2.68393 D85 -2.01346 0.00001 -0.00216 -0.00078 -0.00288 -2.01635 D86 0.38984 0.00020 0.00314 0.00125 0.00437 0.39421 D87 0.04785 0.00010 0.00276 0.00115 0.00390 0.05175 D88 -1.61591 0.00000 -0.00227 -0.00098 -0.00327 -1.61917 D89 1.23313 -0.00033 0.00656 0.00067 0.00723 1.24036 D90 -1.34080 -0.00036 0.00069 0.00241 0.00310 -1.33770 D91 -1.68279 -0.00046 0.00031 0.00231 0.00263 -1.68016 D92 2.93664 -0.00055 -0.00472 0.00018 -0.00454 2.93210 D93 -0.49750 -0.00089 0.00411 0.00183 0.00596 -0.49155 D94 2.26129 0.00065 0.00377 0.00279 0.00654 2.26783 D95 1.91930 0.00055 0.00339 0.00269 0.00608 1.92538 D96 0.25555 0.00046 -0.00164 0.00056 -0.00109 0.25445 D97 3.10459 0.00012 0.00719 0.00221 0.00940 3.11399 D98 -0.39311 -0.00018 -0.00273 -0.00100 -0.00372 -0.39684 D99 1.34171 0.00045 -0.00033 -0.00166 -0.00202 1.33969 D100 -2.26495 -0.00069 -0.00323 -0.00287 -0.00607 -2.27102 D101 -0.05194 -0.00009 -0.00235 -0.00087 -0.00321 -0.05515 D102 1.68289 0.00054 0.00006 -0.00153 -0.00151 1.68138 D103 -1.92377 -0.00060 -0.00285 -0.00274 -0.00556 -1.92933 D104 -1.23645 0.00030 -0.00621 -0.00057 -0.00678 -1.24324 D105 0.49837 0.00094 -0.00381 -0.00123 -0.00508 0.49329 D106 -3.10828 -0.00020 -0.00671 -0.00244 -0.00913 -3.11742 D107 1.61256 -0.00003 0.00261 0.00116 0.00375 1.61631 D108 -2.93580 0.00060 0.00501 0.00050 0.00546 -2.93034 D109 -0.25928 -0.00054 0.00211 -0.00071 0.00141 -0.25787 Item Value Threshold Converged? Maximum Force 0.000621 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.009620 0.001800 NO RMS Displacement 0.002028 0.001200 NO Predicted change in Energy=-2.130164D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203215 -0.553356 -1.993686 2 1 0 1.325452 -1.612534 -2.117798 3 1 0 2.089727 0.029542 -2.160916 4 6 0 -0.042753 0.017461 -2.172227 5 1 0 -0.101822 1.090096 -2.235499 6 6 0 -1.209503 -0.683450 -1.941403 7 1 0 -1.222216 -1.750211 -2.059132 8 1 0 -2.160677 -0.199977 -2.064524 9 6 0 -1.155651 -0.757551 0.259813 10 1 0 -1.279431 0.302216 0.376584 11 1 0 -2.041977 -1.340493 0.428029 12 6 0 0.089672 -1.326075 0.439284 13 1 0 0.150427 -2.398010 0.511339 14 6 0 1.256734 -0.623930 0.203630 15 1 0 1.266806 0.443117 0.319432 16 1 0 2.207905 -1.105865 0.332638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073408 0.000000 3 H 1.074076 1.811737 0.000000 4 C 1.382080 2.128810 2.132544 0.000000 5 H 2.112470 3.058623 2.435821 1.076122 0.000000 6 C 2.416788 2.705607 3.382522 1.380529 2.111614 7 H 2.705450 2.552060 3.761229 2.128047 3.058387 8 H 3.383144 3.761815 4.257687 2.131779 2.435653 9 C 3.268670 3.541172 4.124551 2.784601 3.278862 10 H 3.537473 4.083335 4.226640 2.847261 2.971615 11 H 4.124992 4.230227 5.064643 3.549968 4.094673 12 C 2.785034 2.854449 3.549501 2.939833 3.609573 13 H 3.284245 2.984965 4.098151 3.615709 4.446981 14 C 2.199100 2.524101 2.590749 2.782938 3.276111 15 H 2.519428 3.188923 2.645822 2.846839 2.969747 16 H 2.593540 2.653313 2.742431 3.549883 4.092971 6 7 8 9 10 6 C 0.000000 7 H 1.073312 0.000000 8 H 1.074075 1.812171 0.000000 9 C 2.203121 2.523353 2.592973 0.000000 10 H 2.519819 3.185661 2.643445 1.073341 0.000000 11 H 2.595945 2.650631 2.743664 1.074101 1.811799 12 C 2.787202 2.853598 3.549820 1.380673 2.128311 13 H 3.287107 2.985149 4.099710 2.111922 3.058411 14 C 3.269102 3.540309 4.123464 2.416735 2.705511 15 H 3.537320 4.082093 4.224270 2.704340 2.550773 16 H 4.126545 4.231013 5.064734 3.382326 3.761135 11 12 13 14 15 11 H 0.000000 12 C 2.131727 0.000000 13 H 2.435553 1.076071 0.000000 14 C 3.383091 1.382235 2.113282 0.000000 15 H 3.760466 2.128392 3.058617 1.073360 0.000000 16 H 4.257422 2.132317 2.436142 1.074072 1.812509 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 -1.070117 -1.208709 0.253580 2 1 0 -0.908791 -1.275732 1.312677 3 1 0 -1.351515 -2.129294 -0.222841 4 6 0 -1.436592 -0.000145 -0.307859 5 1 0 -1.779895 -0.001176 -1.327752 6 6 0 -1.073192 1.208077 0.252500 7 1 0 -0.908623 1.276327 1.310923 8 1 0 -1.352709 2.128392 -0.225546 9 6 0 1.071437 1.208427 -0.251787 10 1 0 0.902821 1.276792 -1.309594 11 1 0 1.353805 2.128852 0.224427 12 6 0 1.438187 0.000403 0.307168 13 1 0 1.789841 -0.000088 1.324158 14 6 0 1.069817 -1.208307 -0.253097 15 1 0 0.903219 -1.273981 -1.311413 16 1 0 1.354611 -2.128569 0.221920 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5563980 3.6679813 2.3321492 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7292873976 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615103884 A.U. after 10 cycles Convg = 0.6133D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097304 -0.000108013 0.011827603 2 1 0.000098807 0.000212707 0.000497218 3 1 0.000106676 -0.000039856 -0.000273191 4 6 -0.000005008 0.000532274 0.000492398 5 1 -0.000032033 -0.000044978 -0.000568871 6 6 0.000637361 -0.000060683 0.010759775 7 1 -0.000114396 0.000200565 0.000455576 8 1 -0.000094547 -0.000081112 -0.000271409 9 6 0.000128644 0.000094344 -0.010606452 10 1 -0.000063406 -0.000252506 -0.000391017 11 1 -0.000104847 0.000042606 0.000161460 12 6 -0.000034308 -0.000366077 -0.000453891 13 1 0.000038725 0.000035356 0.000340341 14 6 -0.000899918 -0.000102196 -0.011836264 15 1 0.000261117 -0.000233502 -0.000336547 16 1 0.000174436 0.000171072 0.000203270 ------------------------------------------------------------------- Cartesian Forces: Max 0.011836264 RMS 0.003266574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002423349 RMS 0.000483633 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 5 6 7 8 DE= -5.04D-05 DEPred=-2.13D-05 R= 2.37D+00 SS= 1.41D+00 RLast= 6.21D-02 DXNew= 2.4000D+00 1.8626D-01 Trust test= 2.37D+00 RLast= 6.21D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00922 0.01339 0.01830 0.01858 0.02509 Eigenvalues --- 0.03335 0.03390 0.03852 0.03972 0.04006 Eigenvalues --- 0.04245 0.04542 0.04704 0.04813 0.05422 Eigenvalues --- 0.05468 0.05894 0.06043 0.06356 0.06546 Eigenvalues --- 0.07199 0.07344 0.09436 0.09603 0.09879 Eigenvalues --- 0.10759 0.25857 0.26073 0.26107 0.26396 Eigenvalues --- 0.27621 0.28032 0.29218 0.29468 0.32041 Eigenvalues --- 0.32441 0.33241 0.36478 0.36536 0.37311 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.48711302D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.53095 -2.19970 1.41561 -0.75491 0.00805 Iteration 1 RMS(Cart)= 0.00197512 RMS(Int)= 0.00001919 Iteration 2 RMS(Cart)= 0.00000538 RMS(Int)= 0.00001755 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001755 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02845 0.00042 0.00009 -0.00062 -0.00050 2.02795 R2 2.02971 0.00061 0.00020 0.00011 0.00032 2.03003 R3 2.61175 0.00055 -0.00026 -0.00008 -0.00034 2.61142 R4 5.26295 -0.00122 0.00025 0.00035 0.00060 5.26355 R5 4.15570 -0.00242 -0.00004 0.00000 -0.00003 4.15567 R6 4.76103 -0.00144 -0.00401 -0.00215 -0.00615 4.75488 R7 4.90108 -0.00135 0.00654 0.00071 0.00721 4.90829 R8 5.39413 -0.00064 -0.00782 -0.00252 -0.01037 5.38376 R9 4.76986 -0.00147 -0.00663 -0.00274 -0.00934 4.76052 R10 4.89581 -0.00131 0.00909 0.00063 0.00970 4.90551 R11 2.03358 -0.00001 -0.00024 0.00007 -0.00017 2.03341 R12 2.60882 0.00051 -0.00045 0.00002 -0.00042 2.60840 R13 5.26213 -0.00111 0.00095 0.00070 0.00164 5.26378 R14 5.38054 -0.00058 -0.00590 -0.00156 -0.00748 5.37306 R15 5.55548 -0.00046 0.00218 0.00147 0.00363 5.55911 R16 5.25899 -0.00122 0.00057 0.00094 0.00151 5.26050 R17 5.37975 -0.00056 -0.00310 -0.00169 -0.00481 5.37493 R18 2.02827 0.00036 0.00015 -0.00066 -0.00047 2.02779 R19 2.02971 0.00055 0.00005 0.00016 0.00022 2.02993 R20 4.16330 -0.00220 -0.00004 0.00000 -0.00003 4.16327 R21 4.76177 -0.00130 -0.00455 -0.00226 -0.00678 4.75499 R22 4.90562 -0.00122 0.00673 0.00048 0.00718 4.91281 R23 5.26705 -0.00115 -0.00074 0.00048 -0.00026 5.26679 R24 4.76845 -0.00131 -0.00600 -0.00265 -0.00863 4.75982 R25 5.39252 -0.00062 -0.00836 -0.00253 -0.01091 5.38161 R26 4.90001 -0.00119 0.00747 0.00106 0.00850 4.90851 R27 2.02832 0.00033 0.00011 -0.00065 -0.00051 2.02781 R28 2.02976 0.00057 -0.00008 0.00025 0.00019 2.02995 R29 2.60909 0.00049 -0.00062 0.00008 -0.00053 2.60856 R30 2.03348 -0.00001 -0.00015 0.00000 -0.00015 2.03333 R31 2.61205 0.00051 -0.00073 0.00013 -0.00059 2.61145 R32 2.02836 0.00042 0.00034 -0.00068 -0.00029 2.02806 R33 2.02970 0.00064 0.00024 0.00008 0.00035 2.03005 A1 2.00811 -0.00019 -0.00269 0.00073 -0.00196 2.00615 A2 2.08893 0.00005 -0.00013 -0.00002 -0.00016 2.08877 A3 2.08697 0.00050 -0.00309 -0.00122 -0.00438 2.08259 A4 1.41961 0.00010 -0.00078 -0.00139 -0.00216 1.41745 A5 2.09420 -0.00026 0.00191 -0.00047 0.00142 2.09562 A6 2.23521 0.00055 0.00519 0.00031 0.00548 2.24069 A7 1.47813 0.00012 0.00581 0.00046 0.00627 1.48441 A8 1.50629 0.00020 0.00205 0.00068 0.00274 1.50902 A9 2.15686 0.00051 -0.00032 0.00040 0.00007 2.15694 A10 0.82000 0.00043 0.00059 -0.00012 0.00045 0.82044 A11 0.81234 0.00037 0.00028 -0.00025 0.00003 0.81237 A12 0.72419 0.00035 -0.00159 0.00036 -0.00126 0.72293 A13 2.05868 0.00009 0.00147 0.00034 0.00178 2.06046 A14 2.13013 -0.00028 -0.00137 -0.00037 -0.00172 2.12841 A15 1.70371 -0.00019 -0.00092 -0.00046 -0.00138 1.70234 A16 1.89360 -0.00015 -0.00089 -0.00038 -0.00129 1.89231 A17 2.05953 0.00008 0.00127 0.00029 0.00153 2.06106 A18 1.88266 0.00021 0.00522 0.00146 0.00666 1.88932 A19 1.49984 0.00009 0.00493 0.00153 0.00648 1.50632 A20 2.10625 0.00029 0.00615 0.00160 0.00774 2.11399 A21 1.88131 0.00022 0.00561 0.00151 0.00710 1.88841 A22 1.49841 0.00009 0.00536 0.00159 0.00698 1.50539 A23 1.70609 -0.00016 -0.00130 -0.00042 -0.00171 1.70438 A24 1.89478 -0.00008 -0.00047 -0.00052 -0.00102 1.89376 A25 0.89802 0.00032 -0.00075 -0.00017 -0.00092 0.89711 A26 1.00159 0.00038 -0.00008 -0.00027 -0.00038 1.00122 A27 0.75257 0.00022 0.00001 -0.00007 -0.00007 0.75250 A28 1.00229 0.00034 -0.00071 -0.00005 -0.00077 1.00152 A29 0.92898 0.00032 -0.00033 -0.00010 -0.00045 0.92853 A30 0.75265 0.00025 0.00035 -0.00021 0.00013 0.75278 A31 2.09011 0.00004 0.00027 -0.00015 0.00012 2.09023 A32 2.09525 -0.00024 0.00178 -0.00038 0.00138 2.09663 A33 2.15572 0.00046 -0.00019 0.00033 0.00013 2.15586 A34 2.00901 -0.00016 -0.00282 0.00070 -0.00212 2.00689 A35 2.08214 0.00047 -0.00261 -0.00116 -0.00383 2.07831 A36 1.41493 0.00011 -0.00079 -0.00117 -0.00196 1.41296 A37 1.47545 0.00015 0.00593 0.00052 0.00644 1.48189 A38 1.50532 0.00019 0.00157 0.00066 0.00225 1.50757 A39 2.23252 0.00051 0.00446 0.00052 0.00497 2.23749 A40 0.72345 0.00033 -0.00082 0.00020 -0.00063 0.72282 A41 0.81947 0.00037 0.00014 0.00003 0.00016 0.81963 A42 0.81138 0.00034 0.00005 -0.00015 -0.00010 0.81128 A43 0.81947 0.00038 0.00030 -0.00006 0.00023 0.81970 A44 0.81228 0.00033 -0.00025 -0.00020 -0.00045 0.81183 A45 2.23652 0.00049 0.00386 0.00009 0.00394 2.24046 A46 0.72361 0.00033 -0.00085 0.00017 -0.00068 0.72293 A47 2.07756 0.00049 -0.00160 -0.00090 -0.00254 2.07502 A48 1.47932 0.00011 0.00527 0.00016 0.00543 1.48475 A49 1.41062 0.00014 0.00021 -0.00093 -0.00071 1.40991 A50 1.50801 0.00017 0.00124 0.00037 0.00162 1.50963 A51 2.15876 0.00044 -0.00103 0.00011 -0.00093 2.15783 A52 2.00828 -0.00014 -0.00237 0.00066 -0.00174 2.00654 A53 2.09029 0.00002 -0.00056 0.00018 -0.00038 2.08991 A54 2.09491 -0.00023 0.00233 -0.00053 0.00179 2.09671 A55 0.89723 0.00034 -0.00045 -0.00019 -0.00063 0.89660 A56 1.00060 0.00037 0.00005 -0.00011 -0.00008 1.00052 A57 1.70402 -0.00013 -0.00054 -0.00036 -0.00090 1.70312 A58 1.88842 0.00017 0.00405 0.00098 0.00501 1.89343 A59 0.75187 0.00025 0.00029 -0.00007 0.00021 0.75208 A60 1.00009 0.00038 -0.00007 -0.00008 -0.00016 0.99992 A61 0.92704 0.00033 0.00002 0.00000 0.00000 0.92704 A62 1.89164 -0.00006 0.00010 -0.00024 -0.00016 1.89148 A63 1.50632 0.00003 0.00365 0.00098 0.00464 1.51097 A64 0.75169 0.00024 0.00040 -0.00009 0.00030 0.75199 A65 2.11447 0.00025 0.00459 0.00096 0.00554 2.12001 A66 1.88935 0.00017 0.00420 0.00090 0.00509 1.89443 A67 1.70199 -0.00018 -0.00069 -0.00025 -0.00094 1.70105 A68 1.50728 0.00004 0.00373 0.00092 0.00467 1.51194 A69 1.89062 -0.00013 -0.00009 -0.00022 -0.00032 1.89030 A70 2.05988 0.00008 0.00166 0.00020 0.00183 2.06171 A71 2.12966 -0.00027 -0.00136 -0.00024 -0.00158 2.12808 A72 2.05983 0.00008 0.00093 0.00021 0.00111 2.06094 A73 0.72369 0.00036 -0.00089 0.00022 -0.00068 0.72301 A74 0.82004 0.00042 0.00031 -0.00006 0.00024 0.82028 A75 2.08097 0.00052 -0.00141 -0.00078 -0.00229 2.07869 A76 1.48129 0.00011 0.00544 0.00013 0.00556 1.48685 A77 0.81320 0.00036 -0.00023 -0.00025 -0.00048 0.81272 A78 2.15941 0.00051 -0.00071 0.00007 -0.00064 2.15876 A79 1.41487 0.00010 -0.00042 -0.00074 -0.00116 1.41371 A80 1.50882 0.00018 0.00082 0.00072 0.00153 1.51035 A81 2.23887 0.00053 0.00377 0.00021 0.00395 2.24281 A82 2.08808 0.00010 0.00165 -0.00050 0.00115 2.08923 A83 2.09360 -0.00023 0.00344 -0.00084 0.00260 2.09620 A84 2.00953 -0.00027 -0.00600 0.00158 -0.00444 2.00509 D1 -2.93357 0.00050 0.00220 0.00031 0.00251 -2.93107 D2 0.49432 0.00092 -0.00343 -0.00078 -0.00422 0.49011 D3 1.34382 0.00034 -0.00402 -0.00127 -0.00529 1.33853 D4 1.68580 0.00044 -0.00376 -0.00143 -0.00520 1.68060 D5 -0.26137 -0.00051 -0.00077 0.00109 0.00031 -0.26106 D6 -3.11666 -0.00010 -0.00641 0.00000 -0.00642 -3.12307 D7 -2.26716 -0.00068 -0.00700 -0.00049 -0.00749 -2.27465 D8 -1.92518 -0.00057 -0.00674 -0.00065 -0.00740 -1.93259 D9 1.60760 -0.00003 0.00361 0.00198 0.00557 1.61318 D10 -1.24768 0.00039 -0.00203 0.00089 -0.00115 -1.24884 D11 -0.39819 -0.00020 -0.00262 0.00040 -0.00223 -0.40041 D12 -0.05621 -0.00009 -0.00236 0.00024 -0.00214 -0.05835 D13 2.55135 -0.00009 0.00514 -0.00018 0.00496 2.55631 D14 3.00589 -0.00006 0.00564 -0.00018 0.00545 3.01134 D15 2.13741 -0.00003 0.00435 -0.00020 0.00415 2.14156 D16 -2.00093 0.00006 0.00742 0.00021 0.00764 -1.99329 D17 2.08130 -0.00008 -0.00047 -0.00037 -0.00082 2.08047 D18 2.53584 -0.00005 0.00003 -0.00037 -0.00034 2.53550 D19 1.66736 -0.00002 -0.00125 -0.00039 -0.00163 1.66573 D20 -2.47098 0.00007 0.00181 0.00002 0.00186 -2.46912 D21 3.09679 0.00001 -0.00326 0.00035 -0.00292 3.09387 D22 -2.73186 0.00005 -0.00276 0.00035 -0.00243 -2.73429 D23 2.68285 0.00008 -0.00405 0.00033 -0.00373 2.67912 D24 -1.45549 0.00017 -0.00099 0.00074 -0.00024 -1.45573 D25 -0.94221 0.00033 0.00021 -0.00022 0.00002 -0.94219 D26 -0.49084 -0.00091 0.00326 0.00083 0.00408 -0.48675 D27 3.11236 0.00003 0.00589 0.00023 0.00612 3.11849 D28 1.24480 -0.00040 0.00223 -0.00067 0.00155 1.24635 D29 2.93719 -0.00049 -0.00241 -0.00026 -0.00268 2.93451 D30 0.25721 0.00045 0.00022 -0.00087 -0.00064 0.25657 D31 -1.61036 0.00002 -0.00344 -0.00177 -0.00521 -1.61557 D32 -1.33994 -0.00029 0.00396 0.00139 0.00534 -1.33460 D33 2.26326 0.00065 0.00659 0.00079 0.00738 2.27064 D34 0.39570 0.00021 0.00293 -0.00012 0.00281 0.39851 D35 -1.68290 -0.00040 0.00424 0.00146 0.00570 -1.67720 D36 1.92030 0.00054 0.00686 0.00086 0.00774 1.92804 D37 0.05273 0.00011 0.00320 -0.00005 0.00317 0.05590 D38 -1.66826 0.00002 0.00178 0.00036 0.00212 -1.66614 D39 -2.68323 -0.00008 0.00306 -0.00003 0.00302 -2.68021 D40 -2.13626 -0.00001 -0.00556 0.00029 -0.00527 -2.14152 D41 2.47369 -0.00007 -0.00131 -0.00033 -0.00166 2.47203 D42 1.45872 -0.00017 -0.00002 -0.00072 -0.00077 1.45796 D43 2.00570 -0.00010 -0.00864 -0.00041 -0.00905 1.99664 D44 -2.08447 0.00013 0.00184 0.00048 0.00231 -2.08216 D45 -3.09944 0.00002 0.00312 0.00009 0.00321 -3.09623 D46 -2.55246 0.00010 -0.00550 0.00041 -0.00508 -2.55755 D47 -2.53971 0.00008 0.00163 0.00047 0.00211 -2.53761 D48 2.72851 -0.00002 0.00291 0.00008 0.00301 2.73151 D49 -3.00771 0.00005 -0.00571 0.00040 -0.00528 -3.01299 D50 -2.42725 0.00005 -0.00056 0.00007 -0.00048 -2.42773 D51 2.42845 -0.00006 0.00005 -0.00007 -0.00001 2.42844 D52 -3.13994 -0.00001 -0.00002 -0.00010 -0.00012 -3.14006 D53 3.13951 0.00002 0.00084 -0.00004 0.00080 3.14031 D54 1.71203 -0.00009 0.00145 -0.00018 0.00127 1.71329 D55 2.42682 -0.00004 0.00138 -0.00021 0.00117 2.42798 D56 -1.71436 0.00014 -0.00007 0.00004 -0.00003 -1.71440 D57 3.14134 0.00003 0.00054 -0.00010 0.00043 -3.14141 D58 -2.42706 0.00008 0.00047 -0.00013 0.00033 -2.42672 D59 -2.47289 0.00006 0.00106 0.00035 0.00143 -2.47146 D60 -1.45858 0.00018 -0.00030 0.00083 0.00055 -1.45803 D61 -2.00379 0.00011 0.00944 -0.00015 0.00929 -1.99450 D62 1.66749 -0.00004 -0.00177 -0.00034 -0.00209 1.66540 D63 2.68180 0.00008 -0.00312 0.00015 -0.00298 2.67882 D64 2.13659 0.00001 0.00662 -0.00083 0.00577 2.14236 D65 2.08251 -0.00011 -0.00129 -0.00036 -0.00164 2.08088 D66 3.09682 0.00001 -0.00265 0.00012 -0.00252 3.09430 D67 2.55161 -0.00006 0.00710 -0.00086 0.00622 2.55783 D68 2.53724 -0.00007 -0.00068 -0.00046 -0.00114 2.53610 D69 -2.73164 0.00005 -0.00204 0.00003 -0.00202 -2.73366 D70 3.00634 -0.00002 0.00771 -0.00095 0.00672 3.01306 D71 0.94309 -0.00029 0.00091 -0.00033 0.00055 0.94364 D72 2.01569 0.00010 0.00276 0.00035 0.00313 2.01882 D73 -2.55148 0.00010 -0.00502 0.00006 -0.00497 -2.55645 D74 -3.00636 0.00005 -0.00551 0.00005 -0.00544 -3.01179 D75 2.00269 -0.00007 -0.00698 -0.00049 -0.00748 1.99521 D76 -2.13634 0.00000 -0.00476 -0.00005 -0.00480 -2.14114 D77 -2.08390 0.00012 0.00207 0.00026 0.00232 -2.08158 D78 -2.53877 0.00007 0.00158 0.00026 0.00185 -2.53693 D79 2.47027 -0.00004 0.00011 -0.00029 -0.00020 2.47007 D80 -1.66875 0.00002 0.00233 0.00016 0.00248 -1.66627 D81 -3.09908 0.00001 0.00338 -0.00009 0.00329 -3.09580 D82 2.72923 -0.00004 0.00289 -0.00009 0.00281 2.73204 D83 1.45509 -0.00015 0.00142 -0.00064 0.00077 1.45586 D84 -2.68393 -0.00009 0.00364 -0.00019 0.00345 -2.68049 D85 -2.01635 -0.00007 -0.00171 -0.00064 -0.00238 -2.01873 D86 0.39421 0.00021 0.00303 0.00005 0.00308 0.39729 D87 0.05175 0.00009 0.00294 0.00015 0.00310 0.05484 D88 -1.61917 0.00006 -0.00213 -0.00096 -0.00309 -1.62226 D89 1.24036 -0.00039 0.00297 -0.00025 0.00272 1.24308 D90 -1.33770 -0.00029 0.00387 0.00113 0.00500 -1.33270 D91 -1.68016 -0.00041 0.00378 0.00123 0.00501 -1.67515 D92 2.93210 -0.00045 -0.00129 0.00011 -0.00117 2.93093 D93 -0.49155 -0.00089 0.00381 0.00083 0.00464 -0.48691 D94 2.26783 0.00062 0.00604 0.00021 0.00626 2.27409 D95 1.92538 0.00050 0.00595 0.00031 0.00627 1.93165 D96 0.25445 0.00046 0.00088 -0.00081 0.00009 0.25454 D97 3.11399 0.00002 0.00598 -0.00009 0.00590 3.11989 D98 -0.39684 -0.00019 -0.00248 0.00022 -0.00226 -0.39909 D99 1.33969 0.00038 -0.00229 -0.00115 -0.00342 1.33628 D100 -2.27102 -0.00066 -0.00608 -0.00015 -0.00625 -2.27726 D101 -0.05515 -0.00008 -0.00231 0.00016 -0.00215 -0.05730 D102 1.68138 0.00049 -0.00212 -0.00120 -0.00331 1.67806 D103 -1.92933 -0.00055 -0.00591 -0.00020 -0.00614 -1.93548 D104 -1.24324 0.00037 -0.00274 0.00050 -0.00223 -1.24547 D105 0.49329 0.00094 -0.00255 -0.00086 -0.00339 0.48990 D106 -3.11742 -0.00010 -0.00634 0.00014 -0.00622 -3.12364 D107 1.61631 -0.00008 0.00247 0.00122 0.00369 1.62000 D108 -2.93034 0.00049 0.00265 -0.00015 0.00252 -2.92782 D109 -0.25787 -0.00054 -0.00114 0.00085 -0.00030 -0.25817 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.010143 0.001800 NO RMS Displacement 0.001975 0.001200 NO Predicted change in Energy=-1.491923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.202380 -0.550862 -1.993351 2 1 0 1.322968 -1.610323 -2.114354 3 1 0 2.090341 0.028747 -2.165349 4 6 0 -0.043013 0.020816 -2.171770 5 1 0 -0.102518 1.092980 -2.240866 6 6 0 -1.208813 -0.681296 -1.941128 7 1 0 -1.219660 -1.748151 -2.055877 8 1 0 -2.161393 -0.201507 -2.068716 9 6 0 -1.155031 -0.759639 0.259929 10 1 0 -1.276514 0.300333 0.374741 11 1 0 -2.043141 -1.339031 0.431625 12 6 0 0.089466 -1.329619 0.438343 13 1 0 0.150497 -2.401218 0.513865 14 6 0 1.255800 -0.626515 0.203783 15 1 0 1.265715 0.440504 0.318429 16 1 0 2.208825 -1.104239 0.336260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073146 0.000000 3 H 1.074246 1.810528 0.000000 4 C 1.381901 2.128336 2.133379 0.000000 5 H 2.113347 3.058735 2.438632 1.076035 0.000000 6 C 2.415283 2.702409 3.382138 1.380307 2.112294 7 H 2.702533 2.547032 3.758385 2.127715 3.058472 8 H 3.382706 3.758673 4.259061 2.132506 2.438093 9 C 3.267758 3.535727 4.127465 2.785472 3.285416 10 H 3.532323 4.074741 4.226291 2.843303 2.974552 11 H 4.127363 4.229220 5.069592 3.553499 4.101573 12 C 2.785350 2.848963 3.553572 2.941754 3.617182 13 H 3.288831 2.984584 4.104378 3.621648 4.456679 14 C 2.199085 2.519157 2.595884 2.783739 3.282986 15 H 2.516176 3.182389 2.649283 2.844292 2.974521 16 H 2.597353 2.654501 2.748770 3.553412 4.100202 6 7 8 9 10 6 C 0.000000 7 H 1.073063 0.000000 8 H 1.074191 1.810838 0.000000 9 C 2.203107 2.518787 2.597473 0.000000 10 H 2.516233 3.179217 2.646760 1.073071 0.000000 11 H 2.599745 2.652012 2.749482 1.074204 1.810653 12 C 2.787066 2.847826 3.553076 1.380391 2.127602 13 H 3.291329 2.984527 4.105277 2.112740 3.058447 14 C 3.267715 3.534407 4.125784 2.415157 2.702016 15 H 3.533740 4.074877 4.225602 2.702550 2.546713 16 H 4.128635 4.229829 5.069284 3.382322 3.757911 11 12 13 14 15 11 H 0.000000 12 C 2.132638 0.000000 13 H 2.438658 1.075990 0.000000 14 C 3.382692 1.381922 2.113627 0.000000 15 H 3.758734 2.128679 3.058969 1.073206 0.000000 16 H 4.259511 2.133753 2.439347 1.074256 1.809973 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 -1.070461 -1.207565 0.253880 2 1 0 -0.903424 -1.272872 1.311933 3 1 0 -1.357215 -2.129416 -0.217256 4 6 0 -1.437879 0.000526 -0.307521 5 1 0 -1.789319 -0.000068 -1.324547 6 6 0 -1.072267 1.207717 0.253072 7 1 0 -0.901968 1.274160 1.310449 8 1 0 -1.355949 2.129645 -0.219642 9 6 0 1.072018 1.207281 -0.252623 10 1 0 0.898846 1.273315 -1.309568 11 1 0 1.358418 2.129261 0.218377 12 6 0 1.438951 -0.000008 0.307102 13 1 0 1.796491 -0.000826 1.321952 14 6 0 1.069319 -1.207874 -0.253382 15 1 0 0.898845 -1.273398 -1.310933 16 1 0 1.357185 -2.130250 0.216068 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5612685 3.6652554 2.3318787 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7434771914 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615129812 A.U. after 10 cycles Convg = 0.4017D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000411823 -0.000368821 0.011796796 2 1 0.000014210 0.000053199 0.000253253 3 1 -0.000058822 0.000108582 0.000037935 4 6 -0.000005762 0.000324323 0.000119615 5 1 -0.000010621 -0.000032042 -0.000382182 6 6 0.000113300 -0.000373144 0.010722070 7 1 0.000003354 0.000057384 0.000229859 8 1 0.000032315 0.000108498 -0.000001650 9 6 -0.000359574 0.000386338 -0.010617303 10 1 -0.000006370 -0.000077880 -0.000188283 11 1 0.000047002 -0.000135215 -0.000084644 12 6 0.000024624 -0.000248159 -0.000019710 13 1 -0.000009223 0.000014649 0.000200445 14 6 -0.000036708 0.000505054 -0.011836471 15 1 -0.000075426 -0.000113544 -0.000171341 16 1 -0.000084123 -0.000209222 -0.000058390 ------------------------------------------------------------------- Cartesian Forces: Max 0.011836471 RMS 0.003255262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002450195 RMS 0.000486457 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 5 6 7 8 9 DE= -2.59D-05 DEPred=-1.49D-05 R= 1.74D+00 SS= 1.41D+00 RLast= 5.80D-02 DXNew= 2.4000D+00 1.7399D-01 Trust test= 1.74D+00 RLast= 5.80D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00814 0.01330 0.01828 0.01857 0.02491 Eigenvalues --- 0.02568 0.03352 0.03679 0.03852 0.03999 Eigenvalues --- 0.04003 0.04304 0.04671 0.04806 0.05432 Eigenvalues --- 0.05484 0.05900 0.06050 0.06352 0.06568 Eigenvalues --- 0.07165 0.07782 0.09451 0.09582 0.09853 Eigenvalues --- 0.10235 0.25876 0.26024 0.26117 0.26429 Eigenvalues --- 0.27607 0.28029 0.29207 0.29441 0.32051 Eigenvalues --- 0.32410 0.33267 0.36510 0.36536 0.38902 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.86072958D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.38310 -2.96285 2.10672 -1.06306 0.53609 Iteration 1 RMS(Cart)= 0.00113018 RMS(Int)= 0.00001270 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00001264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001264 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02795 0.00046 -0.00060 0.00026 -0.00035 2.02760 R2 2.03003 0.00059 0.00022 -0.00021 0.00000 2.03003 R3 2.61142 0.00071 0.00037 -0.00012 0.00026 2.61167 R4 5.26355 -0.00117 0.00150 0.00040 0.00190 5.26545 R5 4.15567 -0.00245 0.00000 0.00000 -0.00001 4.15566 R6 4.75488 -0.00136 -0.00492 -0.00017 -0.00510 4.74978 R7 4.90829 -0.00145 0.00214 -0.00011 0.00206 4.91035 R8 5.38376 -0.00056 -0.00518 0.00025 -0.00493 5.37883 R9 4.76052 -0.00138 -0.00638 -0.00054 -0.00694 4.75358 R10 4.90551 -0.00146 0.00254 0.00007 0.00264 4.90815 R11 2.03341 -0.00001 0.00002 -0.00012 -0.00009 2.03332 R12 2.60840 0.00069 0.00046 -0.00017 0.00029 2.60869 R13 5.26378 -0.00107 0.00215 0.00048 0.00264 5.26642 R14 5.37306 -0.00051 -0.00344 0.00069 -0.00275 5.37032 R15 5.55911 -0.00048 0.00385 0.00065 0.00451 5.56362 R16 5.26050 -0.00116 0.00232 0.00048 0.00280 5.26330 R17 5.37493 -0.00054 -0.00297 0.00080 -0.00216 5.37277 R18 2.02779 0.00040 -0.00065 0.00031 -0.00035 2.02744 R19 2.02993 0.00054 0.00026 -0.00023 0.00002 2.02995 R20 4.16327 -0.00223 0.00000 0.00000 -0.00001 4.16326 R21 4.75499 -0.00121 -0.00527 -0.00014 -0.00542 4.74957 R22 4.91281 -0.00133 0.00176 -0.00022 0.00157 4.91437 R23 5.26679 -0.00109 0.00141 0.00027 0.00168 5.26847 R24 4.75982 -0.00122 -0.00605 -0.00047 -0.00653 4.75329 R25 5.38161 -0.00054 -0.00532 0.00015 -0.00517 5.37644 R26 4.90851 -0.00130 0.00283 0.00016 0.00302 4.91154 R27 2.02781 0.00039 -0.00064 0.00031 -0.00035 2.02746 R28 2.02995 0.00056 0.00034 -0.00030 0.00002 2.02997 R29 2.60856 0.00068 0.00051 -0.00031 0.00020 2.60876 R30 2.03333 0.00000 -0.00001 -0.00004 -0.00006 2.03327 R31 2.61145 0.00072 0.00045 -0.00016 0.00028 2.61174 R32 2.02806 0.00041 -0.00058 0.00017 -0.00044 2.02763 R33 2.03005 0.00059 0.00021 -0.00019 -0.00001 2.03004 A1 2.00615 -0.00010 0.00033 0.00011 0.00045 2.00661 A2 2.08877 -0.00004 0.00002 0.00006 0.00009 2.08887 A3 2.08259 0.00056 -0.00298 -0.00035 -0.00329 2.07930 A4 1.41745 0.00015 -0.00280 -0.00061 -0.00342 1.41403 A5 2.09562 -0.00026 -0.00003 -0.00018 -0.00017 2.09545 A6 2.24069 0.00052 0.00133 0.00000 0.00134 2.24204 A7 1.48441 0.00010 0.00161 -0.00015 0.00146 1.48587 A8 1.50902 0.00018 0.00116 0.00041 0.00155 1.51057 A9 2.15694 0.00051 0.00078 0.00023 0.00101 2.15795 A10 0.82044 0.00041 0.00006 -0.00001 0.00007 0.82051 A11 0.81237 0.00040 -0.00024 -0.00020 -0.00043 0.81194 A12 0.72293 0.00040 0.00024 0.00008 0.00033 0.72326 A13 2.06046 0.00006 0.00064 -0.00007 0.00058 2.06104 A14 2.12841 -0.00024 -0.00067 0.00021 -0.00047 2.12794 A15 1.70234 -0.00014 -0.00097 -0.00018 -0.00115 1.70119 A16 1.89231 -0.00012 -0.00077 -0.00019 -0.00095 1.89136 A17 2.06106 0.00006 0.00046 0.00001 0.00048 2.06154 A18 1.88932 0.00016 0.00297 0.00100 0.00398 1.89329 A19 1.50632 0.00004 0.00303 0.00098 0.00400 1.51032 A20 2.11399 0.00025 0.00326 0.00097 0.00424 2.11823 A21 1.88841 0.00017 0.00318 0.00097 0.00417 1.89258 A22 1.50539 0.00004 0.00326 0.00099 0.00423 1.50963 A23 1.70438 -0.00009 -0.00103 -0.00020 -0.00123 1.70315 A24 1.89376 -0.00008 -0.00091 -0.00019 -0.00109 1.89268 A25 0.89711 0.00040 -0.00034 -0.00012 -0.00047 0.89664 A26 1.00122 0.00039 -0.00019 -0.00003 -0.00021 1.00101 A27 0.75250 0.00024 -0.00006 -0.00009 -0.00014 0.75235 A28 1.00152 0.00039 -0.00001 -0.00004 -0.00004 1.00148 A29 0.92853 0.00031 0.00018 0.00006 0.00025 0.92878 A30 0.75278 0.00025 -0.00020 -0.00008 -0.00027 0.75251 A31 2.09023 -0.00006 -0.00010 0.00007 -0.00002 2.09021 A32 2.09663 -0.00024 0.00004 -0.00024 -0.00016 2.09647 A33 2.15586 0.00044 0.00077 0.00024 0.00101 2.15687 A34 2.00689 -0.00005 0.00027 0.00011 0.00040 2.00729 A35 2.07831 0.00054 -0.00273 -0.00029 -0.00299 2.07533 A36 1.41296 0.00018 -0.00246 -0.00051 -0.00298 1.40998 A37 1.48189 0.00011 0.00175 -0.00008 0.00167 1.48356 A38 1.50757 0.00017 0.00107 0.00042 0.00147 1.50903 A39 2.23749 0.00050 0.00152 0.00004 0.00158 2.23907 A40 0.72282 0.00036 0.00022 0.00007 0.00030 0.72311 A41 0.81963 0.00039 0.00021 -0.00001 0.00020 0.81984 A42 0.81128 0.00037 -0.00011 -0.00019 -0.00030 0.81099 A43 0.81970 0.00039 0.00009 0.00002 0.00011 0.81982 A44 0.81183 0.00037 -0.00026 -0.00019 -0.00045 0.81137 A45 2.24046 0.00048 0.00074 -0.00016 0.00059 2.24105 A46 0.72293 0.00036 0.00016 0.00006 0.00023 0.72316 A47 2.07502 0.00055 -0.00219 -0.00006 -0.00223 2.07279 A48 1.48475 0.00008 0.00108 -0.00031 0.00077 1.48552 A49 1.40991 0.00019 -0.00195 -0.00029 -0.00225 1.40766 A50 1.50963 0.00015 0.00055 0.00025 0.00077 1.51040 A51 2.15783 0.00043 0.00024 0.00014 0.00038 2.15821 A52 2.00654 -0.00005 0.00029 0.00019 0.00050 2.00704 A53 2.08991 -0.00006 0.00021 0.00006 0.00028 2.09019 A54 2.09671 -0.00024 -0.00002 -0.00026 -0.00025 2.09646 A55 0.89660 0.00040 -0.00029 -0.00006 -0.00035 0.89625 A56 1.00052 0.00040 0.00003 0.00008 0.00011 1.00063 A57 1.70312 -0.00009 -0.00073 -0.00010 -0.00083 1.70229 A58 1.89343 0.00014 0.00203 0.00067 0.00271 1.89613 A59 0.75208 0.00027 -0.00001 -0.00003 -0.00003 0.75205 A60 0.99992 0.00041 0.00006 0.00007 0.00014 1.00006 A61 0.92704 0.00033 0.00033 0.00018 0.00052 0.92756 A62 1.89148 -0.00005 -0.00040 -0.00003 -0.00042 1.89107 A63 1.51097 0.00000 0.00196 0.00064 0.00259 1.51356 A64 0.75199 0.00024 -0.00002 -0.00003 -0.00004 0.75195 A65 2.12001 0.00022 0.00204 0.00052 0.00256 2.12257 A66 1.89443 0.00013 0.00201 0.00052 0.00254 1.89697 A67 1.70105 -0.00013 -0.00065 -0.00011 -0.00076 1.70029 A68 1.51194 0.00000 0.00195 0.00048 0.00242 1.51436 A69 1.89030 -0.00012 -0.00044 -0.00006 -0.00049 1.88980 A70 2.06171 0.00006 0.00047 -0.00020 0.00027 2.06199 A71 2.12808 -0.00023 -0.00041 0.00020 -0.00022 2.12786 A72 2.06094 0.00006 0.00021 0.00008 0.00030 2.06124 A73 0.72301 0.00039 0.00022 0.00007 0.00030 0.72331 A74 0.82028 0.00043 0.00012 0.00002 0.00014 0.82042 A75 2.07869 0.00060 -0.00199 -0.00005 -0.00198 2.07670 A76 1.48685 0.00008 0.00110 -0.00035 0.00076 1.48761 A77 0.81272 0.00040 -0.00030 -0.00016 -0.00045 0.81226 A78 2.15876 0.00049 0.00032 0.00018 0.00050 2.15927 A79 1.41371 0.00019 -0.00180 -0.00032 -0.00213 1.41158 A80 1.51035 0.00018 0.00097 0.00032 0.00128 1.51163 A81 2.24281 0.00052 0.00093 -0.00012 0.00085 2.24366 A82 2.08923 -0.00008 -0.00023 0.00012 -0.00009 2.08913 A83 2.09620 -0.00027 -0.00024 -0.00040 -0.00062 2.09558 A84 2.00509 -0.00005 0.00073 0.00024 0.00100 2.00609 D1 -2.93107 0.00048 0.00005 0.00105 0.00111 -2.92995 D2 0.49011 0.00093 -0.00186 0.00042 -0.00142 0.48869 D3 1.33853 0.00035 -0.00316 0.00000 -0.00315 1.33538 D4 1.68060 0.00049 -0.00339 0.00001 -0.00336 1.67723 D5 -0.26106 -0.00049 0.00107 0.00107 0.00214 -0.25892 D6 -3.12307 -0.00004 -0.00083 0.00044 -0.00039 -3.12346 D7 -2.27465 -0.00062 -0.00214 0.00002 -0.00212 -2.27677 D8 -1.93259 -0.00048 -0.00236 0.00003 -0.00233 -1.93492 D9 1.61318 -0.00005 0.00337 0.00170 0.00507 1.61825 D10 -1.24884 0.00040 0.00147 0.00107 0.00254 -1.24629 D11 -0.40041 -0.00018 0.00016 0.00064 0.00081 -0.39960 D12 -0.05835 -0.00004 -0.00006 0.00065 0.00060 -0.05775 D13 2.55631 -0.00015 0.00103 -0.00039 0.00064 2.55695 D14 3.01134 -0.00011 0.00107 -0.00038 0.00069 3.01203 D15 2.14156 -0.00007 0.00111 -0.00021 0.00090 2.14246 D16 -1.99329 0.00000 0.00207 -0.00023 0.00182 -1.99146 D17 2.08047 -0.00013 -0.00053 0.00020 -0.00034 2.08013 D18 2.53550 -0.00009 -0.00050 0.00021 -0.00029 2.53521 D19 1.66573 -0.00005 -0.00045 0.00038 -0.00008 1.66565 D20 -2.46912 0.00002 0.00050 0.00036 0.00084 -2.46828 D21 3.09387 0.00003 -0.00009 0.00041 0.00033 3.09420 D22 -2.73429 0.00007 -0.00006 0.00043 0.00038 -2.73391 D23 2.67912 0.00011 -0.00001 0.00059 0.00059 2.67971 D24 -1.45573 0.00018 0.00094 0.00057 0.00151 -1.45421 D25 -0.94219 0.00038 -0.00062 -0.00037 -0.00101 -0.94320 D26 -0.48675 -0.00091 0.00184 -0.00044 0.00140 -0.48535 D27 3.11849 -0.00002 0.00112 -0.00034 0.00077 3.11925 D28 1.24635 -0.00041 -0.00111 -0.00093 -0.00204 1.24431 D29 2.93451 -0.00046 -0.00009 -0.00106 -0.00115 2.93336 D30 0.25657 0.00043 -0.00081 -0.00096 -0.00178 0.25478 D31 -1.61557 0.00004 -0.00304 -0.00155 -0.00459 -1.62016 D32 -1.33460 -0.00029 0.00327 -0.00001 0.00325 -1.33134 D33 2.27064 0.00060 0.00254 0.00008 0.00262 2.27327 D34 0.39851 0.00020 0.00032 -0.00051 -0.00018 0.39832 D35 -1.67720 -0.00044 0.00348 0.00003 0.00350 -1.67371 D36 1.92804 0.00046 0.00275 0.00013 0.00286 1.93090 D37 0.05590 0.00006 0.00053 -0.00046 0.00006 0.05596 D38 -1.66614 0.00003 0.00063 -0.00038 0.00025 -1.66589 D39 -2.68021 -0.00011 0.00031 -0.00056 -0.00025 -2.68046 D40 -2.14152 0.00004 -0.00112 0.00019 -0.00093 -2.14245 D41 2.47203 -0.00004 -0.00075 -0.00059 -0.00133 2.47070 D42 1.45796 -0.00017 -0.00108 -0.00076 -0.00183 1.45613 D43 1.99664 -0.00002 -0.00250 -0.00002 -0.00251 1.99413 D44 -2.08216 0.00014 0.00107 -0.00010 0.00097 -2.08119 D45 -3.09623 0.00001 0.00074 -0.00028 0.00047 -3.09576 D46 -2.55755 0.00016 -0.00068 0.00047 -0.00021 -2.55776 D47 -2.53761 0.00010 0.00110 -0.00007 0.00102 -2.53658 D48 2.73151 -0.00004 0.00078 -0.00025 0.00052 2.73203 D49 -3.01299 0.00011 -0.00065 0.00050 -0.00016 -3.01315 D50 -2.42773 0.00005 0.00020 0.00023 0.00043 -2.42730 D51 2.42844 -0.00004 -0.00039 -0.00014 -0.00053 2.42791 D52 -3.14006 -0.00001 -0.00012 -0.00016 -0.00028 -3.14034 D53 3.14031 0.00002 0.00008 0.00013 0.00020 3.14051 D54 1.71329 -0.00007 -0.00051 -0.00024 -0.00076 1.71253 D55 2.42798 -0.00004 -0.00025 -0.00026 -0.00051 2.42747 D56 -1.71440 0.00010 0.00063 0.00038 0.00101 -1.71338 D57 -3.14141 0.00001 0.00003 0.00001 0.00005 -3.14136 D58 -2.42672 0.00004 0.00030 -0.00001 0.00030 -2.42642 D59 -2.47146 0.00004 0.00066 0.00068 0.00132 -2.47014 D60 -1.45803 0.00019 0.00108 0.00085 0.00191 -1.45612 D61 -1.99450 0.00000 0.00183 -0.00016 0.00167 -1.99283 D62 1.66540 -0.00004 -0.00058 0.00040 -0.00019 1.66521 D63 2.67882 0.00010 -0.00015 0.00056 0.00041 2.67923 D64 2.14236 -0.00009 0.00059 -0.00044 0.00016 2.14251 D65 2.08088 -0.00012 -0.00073 0.00015 -0.00059 2.08029 D66 3.09430 0.00003 -0.00031 0.00032 0.00000 3.09430 D67 2.55783 -0.00017 0.00044 -0.00069 -0.00025 2.55759 D68 2.53610 -0.00009 -0.00083 0.00017 -0.00066 2.53544 D69 -2.73366 0.00006 -0.00041 0.00033 -0.00007 -2.73373 D70 3.01306 -0.00013 0.00034 -0.00067 -0.00032 3.01274 D71 0.94364 -0.00042 0.00013 0.00038 0.00052 0.94416 D72 2.01882 0.00012 0.00091 -0.00026 0.00063 2.01945 D73 -2.55645 0.00015 -0.00117 0.00040 -0.00077 -2.55722 D74 -3.01179 0.00011 -0.00119 0.00041 -0.00078 -3.01258 D75 1.99521 -0.00001 -0.00223 -0.00006 -0.00228 1.99292 D76 -2.14114 0.00004 -0.00153 0.00017 -0.00136 -2.14250 D77 -2.08158 0.00014 0.00073 -0.00009 0.00065 -2.08094 D78 -2.53693 0.00009 0.00071 -0.00008 0.00063 -2.53630 D79 2.47007 -0.00003 -0.00033 -0.00055 -0.00087 2.46920 D80 -1.66627 0.00003 0.00037 -0.00032 0.00005 -1.66622 D81 -3.09580 0.00000 0.00046 -0.00030 0.00017 -3.09563 D82 2.73204 -0.00005 0.00045 -0.00029 0.00015 2.73219 D83 1.45586 -0.00016 -0.00060 -0.00076 -0.00135 1.45451 D84 -2.68049 -0.00011 0.00010 -0.00053 -0.00043 -2.68091 D85 -2.01873 -0.00012 -0.00109 0.00027 -0.00080 -2.01953 D86 0.39729 0.00021 0.00052 -0.00039 0.00014 0.39743 D87 0.05484 0.00007 0.00067 -0.00038 0.00029 0.05513 D88 -1.62226 0.00008 -0.00164 -0.00105 -0.00269 -1.62495 D89 1.24308 -0.00040 -0.00044 -0.00071 -0.00115 1.24193 D90 -1.33270 -0.00030 0.00291 -0.00012 0.00278 -1.32993 D91 -1.67515 -0.00044 0.00305 -0.00011 0.00293 -1.67222 D92 2.93093 -0.00043 0.00075 -0.00078 -0.00005 2.93088 D93 -0.48691 -0.00091 0.00194 -0.00045 0.00149 -0.48542 D94 2.27409 0.00057 0.00148 -0.00014 0.00135 2.27544 D95 1.93165 0.00043 0.00163 -0.00013 0.00150 1.93314 D96 0.25454 0.00044 -0.00067 -0.00080 -0.00148 0.25306 D97 3.11989 -0.00003 0.00052 -0.00046 0.00006 3.11994 D98 -0.39909 -0.00018 -0.00004 0.00044 0.00040 -0.39870 D99 1.33628 0.00037 -0.00249 0.00022 -0.00228 1.33400 D100 -2.27726 -0.00061 -0.00152 0.00018 -0.00133 -2.27859 D101 -0.05730 -0.00005 -0.00011 0.00045 0.00034 -0.05696 D102 1.67806 0.00050 -0.00257 0.00023 -0.00233 1.67573 D103 -1.93548 -0.00047 -0.00159 0.00019 -0.00138 -1.93686 D104 -1.24547 0.00039 0.00082 0.00073 0.00155 -1.24392 D105 0.48990 0.00093 -0.00164 0.00051 -0.00112 0.48878 D106 -3.12364 -0.00004 -0.00066 0.00047 -0.00018 -3.12382 D107 1.62000 -0.00009 0.00206 0.00103 0.00308 1.62308 D108 -2.92782 0.00046 -0.00040 0.00080 0.00041 -2.92741 D109 -0.25817 -0.00051 0.00057 0.00076 0.00135 -0.25682 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.008679 0.001800 NO RMS Displacement 0.001130 0.001200 YES Predicted change in Energy=-1.238171D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.202264 -0.549345 -1.993197 2 1 0 1.322557 -1.608958 -2.111474 3 1 0 2.090208 0.029973 -2.166254 4 6 0 -0.043170 0.022293 -2.172504 5 1 0 -0.102892 1.094139 -2.245459 6 6 0 -1.208851 -0.679989 -1.940867 7 1 0 -1.218987 -1.746946 -2.052956 8 1 0 -2.161538 -0.200740 -2.069769 9 6 0 -1.154904 -0.760749 0.260094 10 1 0 -1.276189 0.299277 0.372895 11 1 0 -2.042982 -1.340083 0.432209 12 6 0 0.089578 -1.330907 0.438854 13 1 0 0.150535 -2.402334 0.516438 14 6 0 1.256007 -0.627825 0.203825 15 1 0 1.265531 0.439134 0.316882 16 1 0 2.208742 -1.105960 0.336847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072958 0.000000 3 H 1.074245 1.810631 0.000000 4 C 1.382038 2.128360 2.133401 0.000000 5 H 2.113790 3.058854 2.438936 1.075985 0.000000 6 C 2.415219 2.701873 3.382105 1.380459 2.112688 7 H 2.701902 2.545960 3.757798 2.127685 3.058511 8 H 3.382685 3.758156 4.259094 2.132553 2.438361 9 C 3.267760 3.532932 4.128336 2.786869 3.290157 10 H 3.530054 4.070250 4.225214 2.841850 2.977282 11 H 4.127890 4.227229 5.070732 3.555256 4.106006 12 C 2.786356 2.846353 3.555433 2.944140 3.622627 13 H 3.292107 2.984796 4.107954 3.625844 4.462916 14 C 2.199079 2.515484 2.597280 2.785220 3.287971 15 H 2.513475 3.177239 2.648296 2.843149 2.977785 16 H 2.598445 2.651906 2.751347 3.555404 4.105166 6 7 8 9 10 6 C 0.000000 7 H 1.072876 0.000000 8 H 1.074201 1.810921 0.000000 9 C 2.203103 2.515331 2.599073 0.000000 10 H 2.513363 3.174122 2.645839 1.072888 0.000000 11 H 2.600575 2.649631 2.751735 1.074213 1.810798 12 C 2.787954 2.845092 3.554995 1.380497 2.127714 13 H 3.294352 2.984445 4.108669 2.112980 3.058569 14 C 3.267713 3.531442 4.126892 2.415229 2.701873 15 H 3.531633 4.070369 4.224966 2.702119 2.546180 16 H 4.129088 4.227451 5.070558 3.382185 3.757756 11 12 13 14 15 11 H 0.000000 12 C 2.132590 0.000000 13 H 2.438644 1.075961 0.000000 14 C 3.382721 1.382071 2.113925 0.000000 15 H 3.758346 2.128564 3.058918 1.072974 0.000000 16 H 4.259232 2.133509 2.439068 1.074249 1.810348 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 -1.070190 -1.207656 0.254094 2 1 0 -0.898835 -1.272599 1.311288 3 1 0 -1.358506 -2.129523 -0.216053 4 6 0 -1.439488 0.000424 -0.306434 5 1 0 -1.796158 -0.000046 -1.321583 6 6 0 -1.072147 1.207562 0.253517 7 1 0 -0.897589 1.273360 1.310050 8 1 0 -1.357813 2.129571 -0.217868 9 6 0 1.071898 1.207380 -0.253169 10 1 0 0.895121 1.273168 -1.309347 11 1 0 1.359305 2.129360 0.217237 12 6 0 1.440242 0.000158 0.306034 13 1 0 1.801306 -0.000524 1.319604 14 6 0 1.069447 -1.207848 -0.253746 15 1 0 0.895800 -1.273012 -1.310569 16 1 0 1.358790 -2.129872 0.215469 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5625982 3.6627960 2.3306420 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7238680610 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615137361 A.U. after 9 cycles Convg = 0.3178D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322306 -0.000394324 0.011853961 2 1 0.000041901 -0.000018632 0.000041134 3 1 -0.000032084 0.000076066 0.000075372 4 6 -0.000010201 0.000023403 0.000184103 5 1 -0.000001700 -0.000011533 -0.000276683 6 6 0.000230181 -0.000378594 0.010720737 7 1 -0.000031117 -0.000022394 0.000038377 8 1 0.000017886 0.000076359 0.000055380 9 6 -0.000284886 0.000396832 -0.010681371 10 1 -0.000024657 -0.000003177 0.000005827 11 1 0.000025092 -0.000089855 -0.000104070 12 6 0.000009600 0.000019214 -0.000112795 13 1 -0.000009955 0.000001812 0.000144587 14 6 -0.000214369 0.000446767 -0.011853857 15 1 -0.000003107 -0.000002040 0.000007262 16 1 -0.000034892 -0.000119904 -0.000097965 ------------------------------------------------------------------- Cartesian Forces: Max 0.011853961 RMS 0.003263483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002453609 RMS 0.000485953 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 5 6 7 8 9 10 DE= -7.55D-06 DEPred=-1.24D-06 R= 6.10D+00 SS= 1.41D+00 RLast= 2.72D-02 DXNew= 2.4000D+00 8.1589D-02 Trust test= 6.10D+00 RLast= 2.72D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00852 0.01331 0.01543 0.01837 0.01871 Eigenvalues --- 0.02494 0.03155 0.03347 0.03843 0.03977 Eigenvalues --- 0.03997 0.04277 0.04652 0.04783 0.05438 Eigenvalues --- 0.05477 0.05970 0.06061 0.06331 0.06574 Eigenvalues --- 0.06808 0.07216 0.09424 0.09578 0.09789 Eigenvalues --- 0.09918 0.25882 0.26054 0.26129 0.26440 Eigenvalues --- 0.27593 0.28025 0.29196 0.29512 0.32034 Eigenvalues --- 0.32400 0.33270 0.36509 0.36536 0.38753 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.07110848D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.80519 -1.16434 0.54967 -0.20658 0.01605 Iteration 1 RMS(Cart)= 0.00069105 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000101 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02760 0.00047 -0.00017 0.00006 -0.00011 2.02749 R2 2.03003 0.00060 -0.00010 0.00010 -0.00001 2.03002 R3 2.61167 0.00067 0.00003 0.00002 0.00006 2.61173 R4 5.26545 -0.00123 0.00073 0.00014 0.00088 5.26633 R5 4.15566 -0.00245 0.00000 0.00000 0.00000 4.15566 R6 4.74978 -0.00129 -0.00225 0.00031 -0.00193 4.74785 R7 4.91035 -0.00147 0.00023 -0.00019 0.00004 4.91039 R8 5.37883 -0.00052 -0.00199 0.00060 -0.00139 5.37744 R9 4.75358 -0.00130 -0.00301 -0.00010 -0.00311 4.75046 R10 4.90815 -0.00147 0.00025 0.00012 0.00037 4.90851 R11 2.03332 0.00001 -0.00005 0.00005 0.00000 2.03332 R12 2.60869 0.00064 0.00006 -0.00001 0.00005 2.60874 R13 5.26642 -0.00113 0.00107 0.00026 0.00133 5.26775 R14 5.37032 -0.00049 -0.00093 0.00097 0.00004 5.37035 R15 5.56362 -0.00058 0.00172 0.00003 0.00175 5.56537 R16 5.26330 -0.00122 0.00124 0.00029 0.00153 5.26484 R17 5.37277 -0.00050 -0.00089 0.00124 0.00034 5.37312 R18 2.02744 0.00042 -0.00016 0.00005 -0.00011 2.02733 R19 2.02995 0.00055 -0.00007 0.00010 0.00003 2.02998 R20 4.16326 -0.00223 0.00000 0.00000 0.00000 4.16326 R21 4.74957 -0.00113 -0.00234 0.00029 -0.00206 4.74751 R22 4.91437 -0.00134 -0.00010 -0.00019 -0.00029 4.91409 R23 5.26847 -0.00114 0.00075 0.00006 0.00080 5.26927 R24 4.75329 -0.00115 -0.00286 -0.00004 -0.00289 4.75039 R25 5.37644 -0.00051 -0.00204 0.00048 -0.00156 5.37489 R26 4.91154 -0.00132 0.00071 0.00005 0.00076 4.91229 R27 2.02746 0.00040 -0.00016 0.00003 -0.00012 2.02734 R28 2.02997 0.00056 -0.00008 0.00010 0.00002 2.02999 R29 2.60876 0.00064 0.00000 0.00004 0.00004 2.60880 R30 2.03327 0.00001 -0.00003 0.00004 0.00001 2.03329 R31 2.61174 0.00068 0.00011 -0.00002 0.00010 2.61183 R32 2.02763 0.00045 -0.00027 0.00012 -0.00015 2.02748 R33 2.03004 0.00060 -0.00010 0.00011 0.00000 2.03004 A1 2.00661 -0.00012 0.00064 -0.00014 0.00049 2.00710 A2 2.08887 -0.00004 0.00010 0.00017 0.00027 2.08914 A3 2.07930 0.00060 -0.00145 -0.00014 -0.00158 2.07772 A4 1.41403 0.00019 -0.00187 -0.00028 -0.00215 1.41188 A5 2.09545 -0.00024 -0.00036 -0.00007 -0.00043 2.09502 A6 2.24204 0.00052 0.00008 0.00000 0.00009 2.24212 A7 1.48587 0.00009 0.00002 -0.00023 -0.00021 1.48565 A8 1.51057 0.00016 0.00065 0.00014 0.00080 1.51137 A9 2.15795 0.00049 0.00053 0.00018 0.00071 2.15866 A10 0.82051 0.00042 -0.00002 0.00004 0.00002 0.82053 A11 0.81194 0.00040 -0.00030 0.00004 -0.00025 0.81169 A12 0.72326 0.00039 0.00040 -0.00005 0.00035 0.72361 A13 2.06104 0.00005 0.00014 -0.00011 0.00004 2.06108 A14 2.12794 -0.00022 -0.00001 0.00032 0.00030 2.12824 A15 1.70119 -0.00012 -0.00045 0.00004 -0.00041 1.70078 A16 1.89136 -0.00011 -0.00033 -0.00001 -0.00034 1.89102 A17 2.06154 0.00005 0.00015 -0.00006 0.00009 2.06163 A18 1.89329 0.00013 0.00181 0.00070 0.00250 1.89580 A19 1.51032 0.00000 0.00183 0.00074 0.00257 1.51288 A20 2.11823 0.00022 0.00188 0.00074 0.00262 2.12085 A21 1.89258 0.00014 0.00184 0.00073 0.00257 1.89515 A22 1.50963 0.00000 0.00189 0.00077 0.00267 1.51229 A23 1.70315 -0.00008 -0.00043 0.00000 -0.00043 1.70272 A24 1.89268 -0.00005 -0.00044 0.00002 -0.00042 1.89226 A25 0.89664 0.00040 -0.00016 0.00003 -0.00013 0.89651 A26 1.00101 0.00040 -0.00009 0.00011 0.00002 1.00103 A27 0.75235 0.00024 -0.00005 -0.00003 -0.00008 0.75228 A28 1.00148 0.00039 0.00007 0.00008 0.00015 1.00163 A29 0.92878 0.00031 0.00018 0.00021 0.00039 0.92917 A30 0.75251 0.00026 -0.00015 -0.00002 -0.00017 0.75235 A31 2.09021 -0.00006 0.00000 0.00019 0.00019 2.09040 A32 2.09647 -0.00023 -0.00036 -0.00009 -0.00045 2.09602 A33 2.15687 0.00043 0.00049 0.00017 0.00066 2.15753 A34 2.00729 -0.00007 0.00062 -0.00015 0.00047 2.00777 A35 2.07533 0.00057 -0.00133 -0.00010 -0.00143 2.07390 A36 1.40998 0.00021 -0.00160 -0.00026 -0.00186 1.40812 A37 1.48356 0.00010 0.00015 -0.00018 -0.00003 1.48354 A38 1.50903 0.00015 0.00068 0.00012 0.00079 1.50983 A39 2.23907 0.00048 0.00032 -0.00001 0.00031 2.23938 A40 0.72311 0.00036 0.00028 -0.00001 0.00028 0.72339 A41 0.81984 0.00038 0.00010 0.00002 0.00012 0.81995 A42 0.81099 0.00037 -0.00020 0.00003 -0.00017 0.81082 A43 0.81982 0.00038 0.00004 0.00003 0.00007 0.81989 A44 0.81137 0.00037 -0.00024 -0.00003 -0.00028 0.81109 A45 2.24105 0.00047 -0.00020 -0.00019 -0.00039 2.24066 A46 0.72316 0.00036 0.00024 -0.00001 0.00023 0.72339 A47 2.07279 0.00058 -0.00098 0.00013 -0.00085 2.07194 A48 1.48552 0.00008 -0.00034 -0.00035 -0.00068 1.48484 A49 1.40766 0.00022 -0.00127 -0.00005 -0.00132 1.40634 A50 1.51040 0.00014 0.00029 0.00001 0.00029 1.51069 A51 2.15821 0.00042 0.00025 0.00003 0.00028 2.15849 A52 2.00704 -0.00007 0.00064 -0.00011 0.00053 2.00758 A53 2.09019 -0.00007 0.00025 0.00011 0.00036 2.09055 A54 2.09646 -0.00023 -0.00048 -0.00001 -0.00049 2.09596 A55 0.89625 0.00040 -0.00012 0.00007 -0.00005 0.89620 A56 1.00063 0.00039 0.00010 0.00018 0.00028 1.00091 A57 1.70229 -0.00007 -0.00030 0.00009 -0.00022 1.70208 A58 1.89613 0.00012 0.00118 0.00040 0.00157 1.89771 A59 0.75205 0.00027 -0.00001 0.00001 0.00000 0.75205 A60 1.00006 0.00041 0.00013 0.00017 0.00030 1.00037 A61 0.92756 0.00032 0.00033 0.00033 0.00066 0.92822 A62 1.89107 -0.00004 -0.00012 0.00016 0.00004 1.89111 A63 1.51356 -0.00003 0.00113 0.00041 0.00155 1.51510 A64 0.75195 0.00025 -0.00002 0.00002 -0.00001 0.75194 A65 2.12257 0.00019 0.00104 0.00034 0.00137 2.12394 A66 1.89697 0.00011 0.00102 0.00036 0.00138 1.89835 A67 1.70029 -0.00011 -0.00023 0.00010 -0.00014 1.70015 A68 1.51436 -0.00002 0.00098 0.00037 0.00135 1.51571 A69 1.88980 -0.00010 -0.00013 0.00014 0.00002 1.88982 A70 2.06199 0.00005 -0.00008 -0.00009 -0.00017 2.06182 A71 2.12786 -0.00022 0.00010 0.00030 0.00040 2.12826 A72 2.06124 0.00005 0.00013 -0.00011 0.00001 2.06126 A73 0.72331 0.00039 0.00029 -0.00001 0.00028 0.72359 A74 0.82042 0.00043 0.00005 0.00003 0.00009 0.82051 A75 2.07670 0.00062 -0.00087 0.00012 -0.00075 2.07595 A76 1.48761 0.00007 -0.00036 -0.00034 -0.00071 1.48690 A77 0.81226 0.00040 -0.00024 -0.00003 -0.00028 0.81199 A78 2.15927 0.00048 0.00026 0.00008 0.00033 2.15960 A79 1.41158 0.00021 -0.00113 -0.00013 -0.00126 1.41032 A80 1.51163 0.00016 0.00064 -0.00001 0.00064 1.51227 A81 2.24366 0.00051 -0.00003 -0.00019 -0.00023 2.24343 A82 2.08913 -0.00006 -0.00021 0.00022 0.00002 2.08915 A83 2.09558 -0.00025 -0.00086 0.00011 -0.00075 2.09483 A84 2.00609 -0.00010 0.00139 -0.00038 0.00102 2.00711 D1 -2.92995 0.00050 0.00066 0.00109 0.00174 -2.92821 D2 0.48869 0.00095 -0.00052 0.00046 -0.00006 0.48863 D3 1.33538 0.00040 -0.00128 0.00026 -0.00102 1.33436 D4 1.67723 0.00054 -0.00140 0.00024 -0.00116 1.67608 D5 -0.25892 -0.00050 0.00173 0.00093 0.00267 -0.25625 D6 -3.12346 -0.00005 0.00055 0.00031 0.00087 -3.12260 D7 -2.27677 -0.00060 -0.00020 0.00011 -0.00009 -2.27686 D8 -1.93492 -0.00046 -0.00032 0.00009 -0.00023 -1.93515 D9 1.61825 -0.00007 0.00280 0.00122 0.00402 1.62227 D10 -1.24629 0.00038 0.00162 0.00060 0.00222 -1.24407 D11 -0.39960 -0.00018 0.00086 0.00040 0.00126 -0.39834 D12 -0.05775 -0.00004 0.00075 0.00038 0.00112 -0.05662 D13 2.55695 -0.00014 -0.00040 -0.00035 -0.00075 2.55620 D14 3.01203 -0.00010 -0.00042 -0.00045 -0.00087 3.01116 D15 2.14246 -0.00007 -0.00020 -0.00026 -0.00046 2.14200 D16 -1.99146 -0.00001 0.00001 -0.00017 -0.00016 -1.99162 D17 2.08013 -0.00011 -0.00010 0.00038 0.00028 2.08042 D18 2.53521 -0.00007 -0.00012 0.00028 0.00017 2.53538 D19 1.66565 -0.00004 0.00010 0.00048 0.00057 1.66622 D20 -2.46828 0.00002 0.00031 0.00057 0.00087 -2.46740 D21 3.09420 0.00003 0.00065 0.00026 0.00091 3.09511 D22 -2.73391 0.00008 0.00064 0.00016 0.00080 -2.73311 D23 2.67971 0.00011 0.00085 0.00036 0.00121 2.68092 D24 -1.45421 0.00017 0.00106 0.00045 0.00151 -1.45271 D25 -0.94320 0.00038 -0.00065 -0.00048 -0.00113 -0.94432 D26 -0.48535 -0.00092 0.00053 -0.00044 0.00009 -0.48526 D27 3.11925 -0.00001 -0.00027 -0.00030 -0.00057 3.11868 D28 1.24431 -0.00039 -0.00135 -0.00053 -0.00188 1.24244 D29 2.93336 -0.00047 -0.00065 -0.00106 -0.00170 2.93166 D30 0.25478 0.00044 -0.00145 -0.00091 -0.00237 0.25242 D31 -1.62016 0.00006 -0.00253 -0.00114 -0.00367 -1.62383 D32 -1.33134 -0.00033 0.00135 -0.00020 0.00115 -1.33019 D33 2.27327 0.00057 0.00054 -0.00006 0.00049 2.27375 D34 0.39832 0.00020 -0.00053 -0.00029 -0.00082 0.39751 D35 -1.67371 -0.00048 0.00143 -0.00014 0.00130 -1.67241 D36 1.93090 0.00043 0.00063 0.00001 0.00063 1.93153 D37 0.05596 0.00005 -0.00045 -0.00023 -0.00067 0.05529 D38 -1.66589 0.00002 -0.00010 -0.00049 -0.00059 -1.66647 D39 -2.68046 -0.00011 -0.00055 -0.00048 -0.00103 -2.68149 D40 -2.14245 0.00004 0.00031 0.00003 0.00034 -2.14212 D41 2.47070 -0.00003 -0.00071 -0.00066 -0.00137 2.46933 D42 1.45613 -0.00016 -0.00117 -0.00065 -0.00182 1.45431 D43 1.99413 -0.00001 -0.00031 -0.00013 -0.00045 1.99369 D44 -2.08119 0.00013 0.00028 -0.00023 0.00005 -2.08114 D45 -3.09576 0.00000 -0.00018 -0.00022 -0.00039 -3.09615 D46 -2.55776 0.00015 0.00068 0.00030 0.00098 -2.55678 D47 -2.53658 0.00008 0.00032 -0.00012 0.00020 -2.53639 D48 2.73203 -0.00005 -0.00013 -0.00011 -0.00025 2.73178 D49 -3.01315 0.00010 0.00072 0.00040 0.00112 -3.01203 D50 -2.42730 0.00005 0.00033 0.00029 0.00062 -2.42668 D51 2.42791 -0.00003 -0.00028 -0.00025 -0.00053 2.42738 D52 -3.14034 -0.00001 -0.00020 -0.00003 -0.00022 -3.14056 D53 3.14051 0.00002 0.00005 0.00015 0.00020 3.14071 D54 1.71253 -0.00005 -0.00056 -0.00040 -0.00096 1.71158 D55 2.42747 -0.00003 -0.00047 -0.00017 -0.00065 2.42683 D56 -1.71338 0.00009 0.00056 0.00055 0.00110 -1.71228 D57 -3.14136 0.00002 -0.00005 0.00000 -0.00005 -3.14141 D58 -2.42642 0.00003 0.00003 0.00023 0.00026 -2.42616 D59 -2.47014 0.00004 0.00077 0.00072 0.00149 -2.46864 D60 -1.45612 0.00018 0.00129 0.00071 0.00200 -1.45412 D61 -1.99283 0.00000 -0.00029 0.00023 -0.00006 -1.99290 D62 1.66521 -0.00003 0.00012 0.00051 0.00063 1.66584 D63 2.67923 0.00011 0.00064 0.00050 0.00114 2.68037 D64 2.14251 -0.00007 -0.00094 0.00002 -0.00093 2.14159 D65 2.08029 -0.00011 -0.00015 0.00037 0.00022 2.08050 D66 3.09430 0.00003 0.00037 0.00035 0.00073 3.09503 D67 2.55759 -0.00015 -0.00121 -0.00013 -0.00134 2.55625 D68 2.53544 -0.00007 -0.00023 0.00027 0.00004 2.53548 D69 -2.73373 0.00007 0.00029 0.00026 0.00055 -2.73318 D70 3.01274 -0.00011 -0.00130 -0.00022 -0.00152 3.01122 D71 0.94416 -0.00040 0.00024 0.00045 0.00069 0.94485 D72 2.01945 0.00011 -0.00006 -0.00037 -0.00044 2.01901 D73 -2.55722 0.00015 0.00033 0.00034 0.00067 -2.55655 D74 -3.01258 0.00009 0.00036 0.00045 0.00080 -3.01177 D75 1.99292 -0.00001 -0.00041 0.00009 -0.00032 1.99260 D76 -2.14250 0.00004 0.00000 0.00014 0.00014 -2.14235 D77 -2.08094 0.00013 0.00010 -0.00022 -0.00012 -2.08105 D78 -2.53630 0.00008 0.00014 -0.00012 0.00002 -2.53628 D79 2.46920 -0.00003 -0.00063 -0.00047 -0.00111 2.46810 D80 -1.66622 0.00002 -0.00022 -0.00042 -0.00064 -1.66686 D81 -3.09563 0.00000 -0.00036 -0.00019 -0.00055 -3.09618 D82 2.73219 -0.00005 -0.00033 -0.00009 -0.00041 2.73178 D83 1.45451 -0.00016 -0.00109 -0.00044 -0.00154 1.45297 D84 -2.68091 -0.00011 -0.00069 -0.00039 -0.00107 -2.68198 D85 -2.01953 -0.00010 -0.00016 0.00048 0.00032 -2.01921 D86 0.39743 0.00020 -0.00032 -0.00025 -0.00057 0.39686 D87 0.05513 0.00006 -0.00024 -0.00020 -0.00044 0.05470 D88 -1.62495 0.00009 -0.00151 -0.00075 -0.00225 -1.62720 D89 1.24193 -0.00038 -0.00087 -0.00036 -0.00124 1.24070 D90 -1.32993 -0.00034 0.00107 -0.00029 0.00078 -1.32914 D91 -1.67222 -0.00049 0.00114 -0.00023 0.00091 -1.67130 D92 2.93088 -0.00045 -0.00012 -0.00078 -0.00090 2.92998 D93 -0.48542 -0.00092 0.00052 -0.00040 0.00012 -0.48530 D94 2.27544 0.00056 -0.00012 -0.00023 -0.00035 2.27509 D95 1.93314 0.00041 -0.00005 -0.00017 -0.00022 1.93292 D96 0.25306 0.00045 -0.00131 -0.00072 -0.00203 0.25103 D97 3.11994 -0.00002 -0.00067 -0.00034 -0.00102 3.11893 D98 -0.39870 -0.00018 0.00056 0.00039 0.00095 -0.39774 D99 1.33400 0.00040 -0.00099 0.00044 -0.00055 1.33345 D100 -2.27859 -0.00059 0.00016 0.00025 0.00041 -2.27819 D101 -0.05696 -0.00004 0.00053 0.00036 0.00089 -0.05607 D102 1.67573 0.00054 -0.00102 0.00041 -0.00061 1.67512 D103 -1.93686 -0.00045 0.00014 0.00021 0.00035 -1.93651 D104 -1.24392 0.00037 0.00108 0.00046 0.00154 -1.24238 D105 0.48878 0.00095 -0.00047 0.00051 0.00003 0.48881 D106 -3.12382 -0.00004 0.00068 0.00031 0.00099 -3.12282 D107 1.62308 -0.00010 0.00168 0.00085 0.00253 1.62560 D108 -2.92741 0.00048 0.00013 0.00089 0.00102 -2.92639 D109 -0.25682 -0.00051 0.00128 0.00070 0.00198 -0.25484 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.006166 0.001800 NO RMS Displacement 0.000691 0.001200 YES Predicted change in Energy=-1.314690D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.202341 -0.548615 -1.993095 2 1 0 1.323142 -1.608248 -2.110169 3 1 0 2.089881 0.031331 -2.166101 4 6 0 -0.043254 0.022565 -2.172971 5 1 0 -0.103070 1.094211 -2.248722 6 6 0 -1.209016 -0.679425 -1.940701 7 1 0 -1.219382 -1.746452 -2.051556 8 1 0 -2.161451 -0.199688 -2.069787 9 6 0 -1.154947 -0.761193 0.260219 10 1 0 -1.276720 0.298786 0.372315 11 1 0 -2.042644 -1.341261 0.431899 12 6 0 0.089642 -1.331100 0.439185 13 1 0 0.150462 -2.402436 0.518227 14 6 0 1.256300 -0.628391 0.203873 15 1 0 1.266098 0.438538 0.316424 16 1 0 2.208526 -1.107644 0.336523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072903 0.000000 3 H 1.074242 1.810866 0.000000 4 C 1.382068 2.128505 2.133165 0.000000 5 H 2.113841 3.058850 2.438355 1.075984 0.000000 6 C 2.415471 2.702453 3.382115 1.380485 2.112766 7 H 2.702402 2.546952 3.758305 2.127778 3.058495 8 H 3.382710 3.758731 4.258693 2.132323 2.437852 9 C 3.267939 3.532303 4.128442 2.787571 3.292985 10 H 3.529731 4.069249 4.224819 2.841869 2.979931 11 H 4.127810 4.226335 5.070639 3.555690 4.108431 12 C 2.786820 2.845617 3.555937 2.945068 3.625481 13 H 3.293910 2.985696 4.109768 3.627769 4.466187 14 C 2.199078 2.513838 2.597474 2.786032 3.290967 15 H 2.512452 3.175050 2.647144 2.843330 2.980688 16 H 2.598468 2.649681 2.752175 3.556043 4.107935 6 7 8 9 10 6 C 0.000000 7 H 1.072819 0.000000 8 H 1.074218 1.811160 0.000000 9 C 2.203103 2.513801 2.599474 0.000000 10 H 2.512275 3.171977 2.644822 1.072823 0.000000 11 H 2.600422 2.647544 2.752406 1.074225 1.811062 12 C 2.788377 2.844267 3.555622 1.380516 2.127897 13 H 3.295949 2.985059 4.110336 2.112899 3.058553 14 C 3.267963 3.530726 4.127267 2.415558 2.702632 15 H 3.531380 4.069291 4.224858 2.702586 2.547269 16 H 4.129008 4.226293 5.070641 3.382129 3.758492 11 12 13 14 15 11 H 0.000000 12 C 2.132323 0.000000 13 H 2.437880 1.075969 0.000000 14 C 3.382781 1.382122 2.113985 0.000000 15 H 3.758829 2.128553 3.058840 1.072894 0.000000 16 H 4.258652 2.133106 2.438264 1.074250 1.810871 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 -1.069931 -1.207943 0.254085 2 1 0 -0.896706 -1.273346 1.310889 3 1 0 -1.358518 -2.129486 -0.216523 4 6 0 -1.440231 0.000250 -0.305609 5 1 0 -1.800193 -0.000230 -1.319596 6 6 0 -1.072214 1.207526 0.253666 7 1 0 -0.895794 1.273606 1.309815 8 1 0 -1.358641 2.129207 -0.217936 9 6 0 1.071740 1.207656 -0.253404 10 1 0 0.893592 1.273899 -1.309256 11 1 0 1.359076 2.129333 0.217669 12 6 0 1.440787 0.000377 0.305261 13 1 0 1.803875 -0.000088 1.318116 14 6 0 1.069683 -1.207901 -0.253851 15 1 0 0.894901 -1.273370 -1.310386 16 1 0 1.359406 -2.129319 0.216322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5626798 3.6617938 2.3298283 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7108130625 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615139660 A.U. after 8 cycles Convg = 0.5810D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000270636 -0.000418050 0.011903966 2 1 0.000057010 -0.000025987 -0.000036093 3 1 -0.000001448 0.000021336 0.000045846 4 6 -0.000000825 -0.000031252 0.000146891 5 1 -0.000002927 -0.000007010 -0.000164782 6 6 0.000287784 -0.000383002 0.010735461 7 1 -0.000053035 -0.000035124 -0.000027964 8 1 0.000003139 0.000014598 0.000044614 9 6 -0.000240481 0.000393466 -0.010728886 10 1 -0.000037091 0.000015227 0.000071856 11 1 0.000002152 -0.000022845 -0.000067586 12 6 -0.000001492 0.000071383 -0.000112130 13 1 0.000000114 0.000000022 0.000072943 14 6 -0.000351749 0.000393469 -0.011878102 15 1 0.000061349 0.000025167 0.000066676 16 1 0.000006866 -0.000011397 -0.000072711 ------------------------------------------------------------------- Cartesian Forces: Max 0.011903966 RMS 0.003273108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002455526 RMS 0.000486033 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 5 6 7 8 9 10 11 DE= -2.30D-06 DEPred=-1.31D-06 R= 1.75D+00 SS= 1.41D+00 RLast= 1.60D-02 DXNew= 2.4000D+00 4.7850D-02 Trust test= 1.75D+00 RLast= 1.60D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00799 0.00952 0.01348 0.01828 0.01869 Eigenvalues --- 0.02494 0.03092 0.03349 0.03839 0.03976 Eigenvalues --- 0.03996 0.04290 0.04653 0.04780 0.05440 Eigenvalues --- 0.05468 0.05916 0.06054 0.06295 0.06576 Eigenvalues --- 0.06830 0.07358 0.09426 0.09567 0.09772 Eigenvalues --- 0.09909 0.25875 0.26024 0.26143 0.26456 Eigenvalues --- 0.27594 0.28027 0.29176 0.29465 0.32028 Eigenvalues --- 0.32401 0.33272 0.36500 0.36536 0.37956 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.83734635D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.10005 -3.37995 1.61353 -0.44609 0.11247 Iteration 1 RMS(Cart)= 0.00062641 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000093 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02749 0.00047 0.00009 -0.00004 0.00005 2.02754 R2 2.03002 0.00060 0.00010 -0.00009 0.00002 2.03004 R3 2.61173 0.00067 -0.00016 0.00012 -0.00004 2.61169 R4 5.26633 -0.00125 0.00011 0.00000 0.00011 5.26644 R5 4.15566 -0.00246 0.00000 0.00000 0.00000 4.15566 R6 4.74785 -0.00126 0.00043 0.00019 0.00062 4.74847 R7 4.91039 -0.00147 -0.00098 -0.00014 -0.00112 4.90927 R8 5.37744 -0.00050 0.00107 0.00011 0.00118 5.37862 R9 4.75046 -0.00127 -0.00049 0.00007 -0.00042 4.75004 R10 4.90851 -0.00146 -0.00048 0.00002 -0.00046 4.90806 R11 2.03332 0.00000 0.00009 -0.00006 0.00003 2.03335 R12 2.60874 0.00063 -0.00022 0.00016 -0.00006 2.60868 R13 5.26775 -0.00116 0.00038 0.00009 0.00047 5.26821 R14 5.37035 -0.00048 0.00200 0.00034 0.00234 5.37269 R15 5.56537 -0.00063 -0.00028 0.00010 -0.00018 5.56519 R16 5.26484 -0.00124 0.00052 0.00009 0.00062 5.26545 R17 5.37312 -0.00049 0.00247 0.00035 0.00282 5.37594 R18 2.02733 0.00042 0.00008 -0.00003 0.00006 2.02739 R19 2.02998 0.00055 0.00013 -0.00012 0.00001 2.02999 R20 4.16326 -0.00223 0.00000 0.00000 0.00000 4.16326 R21 4.74751 -0.00111 0.00040 0.00025 0.00065 4.74816 R22 4.91409 -0.00133 -0.00109 -0.00009 -0.00119 4.91290 R23 5.26927 -0.00116 -0.00002 0.00000 -0.00002 5.26925 R24 4.75039 -0.00112 -0.00034 0.00000 -0.00033 4.75006 R25 5.37489 -0.00049 0.00086 -0.00001 0.00085 5.37573 R26 4.91229 -0.00132 -0.00039 -0.00002 -0.00040 4.91189 R27 2.02734 0.00040 0.00004 0.00001 0.00005 2.02740 R28 2.02999 0.00055 0.00011 -0.00011 0.00000 2.02999 R29 2.60880 0.00063 -0.00016 0.00008 -0.00007 2.60872 R30 2.03329 0.00001 0.00008 -0.00004 0.00004 2.03333 R31 2.61183 0.00066 -0.00018 0.00008 -0.00009 2.61174 R32 2.02748 0.00046 0.00015 -0.00007 0.00008 2.02755 R33 2.03004 0.00061 0.00013 -0.00012 0.00001 2.03005 A1 2.00710 -0.00013 0.00003 -0.00010 -0.00006 2.00703 A2 2.08914 -0.00004 0.00050 0.00011 0.00060 2.08974 A3 2.07772 0.00062 -0.00045 0.00000 -0.00045 2.07728 A4 1.41188 0.00021 -0.00107 0.00000 -0.00107 1.41081 A5 2.09502 -0.00023 -0.00038 -0.00006 -0.00044 2.09458 A6 2.24212 0.00052 -0.00041 0.00006 -0.00035 2.24177 A7 1.48565 0.00009 -0.00103 0.00002 -0.00101 1.48464 A8 1.51137 0.00016 0.00029 0.00007 0.00036 1.51173 A9 2.15866 0.00048 0.00044 0.00000 0.00044 2.15910 A10 0.82053 0.00042 0.00007 0.00002 0.00010 0.82063 A11 0.81169 0.00041 -0.00001 -0.00001 -0.00002 0.81166 A12 0.72361 0.00038 0.00008 -0.00005 0.00003 0.72364 A13 2.06108 0.00005 -0.00030 0.00009 -0.00021 2.06088 A14 2.12824 -0.00021 0.00083 -0.00006 0.00077 2.12900 A15 1.70078 -0.00011 0.00013 -0.00003 0.00009 1.70088 A16 1.89102 -0.00010 0.00008 -0.00003 0.00005 1.89107 A17 2.06163 0.00005 -0.00015 0.00001 -0.00014 2.06149 A18 1.89580 0.00011 0.00166 0.00015 0.00181 1.89761 A19 1.51288 -0.00002 0.00176 0.00017 0.00193 1.51481 A20 2.12085 0.00020 0.00174 0.00022 0.00197 2.12282 A21 1.89515 0.00012 0.00169 0.00020 0.00190 1.89705 A22 1.51229 -0.00002 0.00180 0.00023 0.00203 1.51432 A23 1.70272 -0.00007 0.00007 -0.00004 0.00004 1.70276 A24 1.89226 -0.00004 0.00012 -0.00003 0.00009 1.89235 A25 0.89651 0.00040 0.00007 -0.00001 0.00006 0.89657 A26 1.00103 0.00040 0.00025 -0.00001 0.00024 1.00127 A27 0.75228 0.00024 -0.00003 0.00001 -0.00002 0.75226 A28 1.00163 0.00039 0.00024 0.00000 0.00023 1.00187 A29 0.92917 0.00031 0.00055 0.00002 0.00057 0.92974 A30 0.75235 0.00026 -0.00003 0.00000 -0.00003 0.75231 A31 2.09040 -0.00006 0.00052 0.00008 0.00060 2.09100 A32 2.09602 -0.00022 -0.00043 0.00000 -0.00043 2.09559 A33 2.15753 0.00042 0.00040 -0.00002 0.00038 2.15791 A34 2.00777 -0.00009 0.00002 -0.00010 -0.00008 2.00769 A35 2.07390 0.00058 -0.00036 -0.00002 -0.00039 2.07351 A36 1.40812 0.00023 -0.00095 -0.00001 -0.00095 1.40717 A37 1.48354 0.00010 -0.00086 0.00003 -0.00083 1.48270 A38 1.50983 0.00014 0.00029 0.00003 0.00032 1.51015 A39 2.23938 0.00048 -0.00034 0.00005 -0.00028 2.23910 A40 0.72339 0.00035 0.00012 -0.00005 0.00007 0.72346 A41 0.81995 0.00038 0.00006 0.00003 0.00009 0.82004 A42 0.81082 0.00038 -0.00001 -0.00001 -0.00002 0.81080 A43 0.81989 0.00038 0.00008 0.00004 0.00012 0.82001 A44 0.81109 0.00037 -0.00014 0.00000 -0.00013 0.81096 A45 2.24066 0.00048 -0.00082 0.00001 -0.00082 2.23984 A46 0.72339 0.00035 0.00010 -0.00005 0.00005 0.72344 A47 2.07194 0.00060 0.00016 0.00012 0.00028 2.07222 A48 1.48484 0.00009 -0.00134 -0.00004 -0.00137 1.48347 A49 1.40634 0.00024 -0.00046 0.00013 -0.00033 1.40601 A50 1.51069 0.00014 -0.00005 -0.00001 -0.00006 1.51063 A51 2.15849 0.00042 0.00010 -0.00005 0.00005 2.15854 A52 2.00758 -0.00008 0.00010 -0.00009 0.00001 2.00759 A53 2.09055 -0.00007 0.00042 0.00011 0.00053 2.09108 A54 2.09596 -0.00021 -0.00032 -0.00006 -0.00038 2.09559 A55 0.89620 0.00040 0.00014 0.00004 0.00018 0.89638 A56 1.00091 0.00040 0.00045 0.00006 0.00051 1.00141 A57 1.70208 -0.00006 0.00024 0.00001 0.00025 1.70232 A58 1.89771 0.00010 0.00092 0.00000 0.00092 1.89863 A59 0.75205 0.00027 0.00005 0.00002 0.00008 0.75213 A60 1.00037 0.00041 0.00044 0.00005 0.00050 1.00086 A61 0.92822 0.00032 0.00085 0.00009 0.00094 0.92916 A62 1.89111 -0.00003 0.00044 0.00005 0.00050 1.89160 A63 1.51510 -0.00004 0.00095 0.00002 0.00097 1.51607 A64 0.75194 0.00025 0.00006 0.00004 0.00009 0.75204 A65 2.12394 0.00018 0.00072 0.00003 0.00075 2.12470 A66 1.89835 0.00009 0.00076 0.00002 0.00078 1.89914 A67 1.70015 -0.00011 0.00028 0.00002 0.00031 1.70046 A68 1.51571 -0.00004 0.00078 0.00003 0.00081 1.51652 A69 1.88982 -0.00009 0.00042 0.00006 0.00048 1.89030 A70 2.06182 0.00005 -0.00035 0.00008 -0.00026 2.06156 A71 2.12826 -0.00021 0.00079 -0.00008 0.00072 2.12897 A72 2.06126 0.00005 -0.00022 0.00002 -0.00020 2.06106 A73 0.72359 0.00038 0.00012 -0.00005 0.00007 0.72366 A74 0.82051 0.00043 0.00008 0.00003 0.00011 0.82062 A75 2.07595 0.00063 0.00015 0.00010 0.00025 2.07620 A76 1.48690 0.00008 -0.00134 -0.00009 -0.00143 1.48548 A77 0.81199 0.00040 -0.00013 -0.00002 -0.00014 0.81184 A78 2.15960 0.00048 0.00017 -0.00005 0.00012 2.15972 A79 1.41032 0.00022 -0.00058 0.00009 -0.00049 1.40983 A80 1.51227 0.00015 0.00004 0.00000 0.00004 1.51231 A81 2.24343 0.00051 -0.00078 -0.00003 -0.00081 2.24263 A82 2.08915 -0.00004 0.00049 0.00012 0.00060 2.08975 A83 2.09483 -0.00023 -0.00022 -0.00008 -0.00030 2.09453 A84 2.00711 -0.00014 -0.00012 -0.00006 -0.00018 2.00693 D1 -2.92821 0.00049 0.00245 0.00029 0.00274 -2.92548 D2 0.48863 0.00095 0.00089 0.00011 0.00100 0.48963 D3 1.33436 0.00041 0.00049 0.00009 0.00058 1.33494 D4 1.67608 0.00055 0.00041 0.00007 0.00048 1.67655 D5 -0.25625 -0.00052 0.00280 0.00015 0.00295 -0.25330 D6 -3.12260 -0.00006 0.00124 -0.00002 0.00122 -3.12138 D7 -2.27686 -0.00060 0.00084 -0.00005 0.00080 -2.27607 D8 -1.93515 -0.00046 0.00077 -0.00007 0.00070 -1.93445 D9 1.62227 -0.00010 0.00324 0.00020 0.00345 1.62572 D10 -1.24407 0.00036 0.00168 0.00003 0.00171 -1.24236 D11 -0.39834 -0.00018 0.00128 0.00000 0.00129 -0.39705 D12 -0.05662 -0.00004 0.00120 -0.00002 0.00119 -0.05544 D13 2.55620 -0.00013 -0.00129 -0.00002 -0.00131 2.55488 D14 3.01116 -0.00009 -0.00153 -0.00005 -0.00158 3.00958 D15 2.14200 -0.00006 -0.00105 -0.00009 -0.00113 2.14087 D16 -1.99162 0.00000 -0.00097 0.00001 -0.00096 -1.99258 D17 2.08042 -0.00010 0.00089 0.00006 0.00095 2.08136 D18 2.53538 -0.00006 0.00065 0.00003 0.00069 2.53607 D19 1.66622 -0.00003 0.00113 -0.00001 0.00113 1.66735 D20 -2.46740 0.00003 0.00121 0.00009 0.00130 -2.46610 D21 3.09511 0.00003 0.00097 -0.00002 0.00095 3.09606 D22 -2.73311 0.00007 0.00074 -0.00005 0.00069 -2.73242 D23 2.68092 0.00010 0.00122 -0.00009 0.00113 2.68205 D24 -1.45271 0.00016 0.00129 0.00001 0.00131 -1.45140 D25 -0.94432 0.00039 -0.00128 -0.00003 -0.00131 -0.94564 D26 -0.48526 -0.00092 -0.00084 -0.00004 -0.00088 -0.48614 D27 3.11868 0.00000 -0.00111 0.00002 -0.00108 3.11760 D28 1.24244 -0.00037 -0.00148 0.00000 -0.00147 1.24096 D29 2.93166 -0.00046 -0.00238 -0.00022 -0.00260 2.92906 D30 0.25242 0.00045 -0.00265 -0.00016 -0.00281 0.24961 D31 -1.62383 0.00009 -0.00302 -0.00018 -0.00320 -1.62703 D32 -1.33019 -0.00035 -0.00035 0.00000 -0.00035 -1.33054 D33 2.27375 0.00057 -0.00062 0.00006 -0.00056 2.27320 D34 0.39751 0.00021 -0.00099 0.00004 -0.00095 0.39656 D35 -1.67241 -0.00050 -0.00021 0.00004 -0.00017 -1.67258 D36 1.93153 0.00042 -0.00048 0.00010 -0.00038 1.93115 D37 0.05529 0.00006 -0.00085 0.00008 -0.00077 0.05452 D38 -1.66647 0.00002 -0.00122 -0.00001 -0.00123 -1.66770 D39 -2.68149 -0.00010 -0.00139 0.00008 -0.00131 -2.68280 D40 -2.14212 0.00003 0.00064 0.00002 0.00066 -2.14146 D41 2.46933 -0.00003 -0.00157 -0.00016 -0.00172 2.46760 D42 1.45431 -0.00015 -0.00174 -0.00006 -0.00181 1.45251 D43 1.99369 -0.00002 0.00028 -0.00012 0.00016 1.99385 D44 -2.08114 0.00013 -0.00060 -0.00002 -0.00062 -2.08176 D45 -3.09615 0.00001 -0.00078 0.00008 -0.00070 -3.09686 D46 -2.55678 0.00014 0.00125 0.00002 0.00126 -2.55552 D47 -2.53639 0.00007 -0.00036 0.00002 -0.00034 -2.53672 D48 2.73178 -0.00005 -0.00053 0.00012 -0.00042 2.73136 D49 -3.01203 0.00009 0.00149 0.00006 0.00155 -3.01048 D50 -2.42668 0.00004 0.00077 0.00001 0.00077 -2.42590 D51 2.42738 -0.00003 -0.00060 -0.00010 -0.00070 2.42668 D52 -3.14056 -0.00001 -0.00013 -0.00002 -0.00015 -3.14071 D53 3.14071 0.00002 0.00031 0.00007 0.00037 3.14108 D54 1.71158 -0.00005 -0.00106 -0.00004 -0.00110 1.71048 D55 2.42683 -0.00003 -0.00059 0.00004 -0.00055 2.42627 D56 -1.71228 0.00009 0.00133 0.00008 0.00141 -1.71087 D57 -3.14141 0.00002 -0.00004 -0.00002 -0.00006 -3.14147 D58 -2.42616 0.00004 0.00043 0.00006 0.00049 -2.42568 D59 -2.46864 0.00003 0.00176 0.00011 0.00187 -2.46678 D60 -1.45412 0.00016 0.00196 0.00002 0.00198 -1.45214 D61 -1.99290 0.00001 -0.00026 -0.00001 -0.00027 -1.99316 D62 1.66584 -0.00003 0.00125 0.00004 0.00129 1.66713 D63 2.68037 0.00010 0.00144 -0.00005 0.00140 2.68177 D64 2.14159 -0.00005 -0.00077 -0.00008 -0.00085 2.14074 D65 2.08050 -0.00010 0.00087 0.00006 0.00093 2.08143 D66 3.09503 0.00003 0.00107 -0.00002 0.00104 3.09607 D67 2.55625 -0.00013 -0.00115 -0.00006 -0.00120 2.55505 D68 2.53548 -0.00006 0.00064 0.00004 0.00068 2.53616 D69 -2.73318 0.00007 0.00083 -0.00004 0.00079 -2.73239 D70 3.01122 -0.00009 -0.00138 -0.00008 -0.00145 3.00977 D71 0.94485 -0.00039 0.00111 0.00001 0.00112 0.94597 D72 2.01901 0.00010 -0.00110 -0.00004 -0.00114 2.01787 D73 -2.55655 0.00014 0.00127 -0.00004 0.00123 -2.55532 D74 -3.01177 0.00008 0.00151 0.00000 0.00151 -3.01026 D75 1.99260 -0.00001 0.00062 -0.00003 0.00058 1.99318 D76 -2.14235 0.00003 0.00080 0.00000 0.00080 -2.14155 D77 -2.08105 0.00013 -0.00060 -0.00001 -0.00061 -2.08166 D78 -2.53628 0.00007 -0.00035 0.00003 -0.00032 -2.53660 D79 2.46810 -0.00002 -0.00125 -0.00001 -0.00125 2.46684 D80 -1.66686 0.00002 -0.00106 0.00003 -0.00103 -1.66789 D81 -3.09618 0.00000 -0.00075 0.00007 -0.00068 -3.09686 D82 2.73178 -0.00005 -0.00050 0.00011 -0.00039 2.73139 D83 1.45297 -0.00014 -0.00140 0.00008 -0.00132 1.45165 D84 -2.68198 -0.00010 -0.00122 0.00011 -0.00110 -2.68309 D85 -2.01921 -0.00009 0.00122 0.00000 0.00123 -2.01798 D86 0.39686 0.00021 -0.00083 0.00013 -0.00071 0.39615 D87 0.05470 0.00006 -0.00070 0.00016 -0.00054 0.05416 D88 -1.62720 0.00011 -0.00196 0.00008 -0.00188 -1.62908 D89 1.24070 -0.00036 -0.00103 0.00017 -0.00085 1.23984 D90 -1.32914 -0.00035 -0.00059 -0.00010 -0.00069 -1.32983 D91 -1.67130 -0.00050 -0.00045 -0.00006 -0.00052 -1.67182 D92 2.92998 -0.00045 -0.00171 -0.00015 -0.00186 2.92813 D93 -0.48530 -0.00092 -0.00078 -0.00005 -0.00083 -0.48614 D94 2.27509 0.00056 -0.00110 0.00002 -0.00109 2.27400 D95 1.93292 0.00041 -0.00097 0.00005 -0.00091 1.93201 D96 0.25103 0.00046 -0.00222 -0.00003 -0.00225 0.24877 D97 3.11893 -0.00001 -0.00130 0.00006 -0.00123 3.11770 D98 -0.39774 -0.00019 0.00116 -0.00007 0.00110 -0.39665 D99 1.33345 0.00042 0.00084 0.00012 0.00096 1.33441 D100 -2.27819 -0.00059 0.00116 0.00005 0.00121 -2.27698 D101 -0.05607 -0.00004 0.00108 -0.00009 0.00099 -0.05507 D102 1.67512 0.00056 0.00076 0.00009 0.00086 1.67598 D103 -1.93651 -0.00045 0.00108 0.00002 0.00110 -1.93540 D104 -1.24238 0.00035 0.00127 -0.00012 0.00115 -1.24124 D105 0.48881 0.00095 0.00095 0.00006 0.00101 0.48982 D106 -3.12282 -0.00006 0.00126 -0.00001 0.00126 -3.12157 D107 1.62560 -0.00012 0.00218 -0.00002 0.00216 1.62776 D108 -2.92639 0.00048 0.00186 0.00016 0.00202 -2.92437 D109 -0.25484 -0.00053 0.00217 0.00010 0.00227 -0.25257 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004978 0.001800 NO RMS Displacement 0.000626 0.001200 YES Predicted change in Energy=-9.413475D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.202558 -0.548344 -1.992990 2 1 0 1.324645 -1.607858 -2.110048 3 1 0 2.089559 0.032581 -2.165533 4 6 0 -0.043287 0.022135 -2.173195 5 1 0 -0.103182 1.093619 -2.251356 6 6 0 -1.209256 -0.679336 -1.940588 7 1 0 -1.220735 -1.746399 -2.051267 8 1 0 -2.161310 -0.198742 -2.069348 9 6 0 -1.155144 -0.761238 0.260327 10 1 0 -1.277904 0.298607 0.372889 11 1 0 -2.042427 -1.342174 0.431205 12 6 0 0.089586 -1.330753 0.439255 13 1 0 0.150322 -2.402034 0.519412 14 6 0 1.256514 -0.628583 0.203962 15 1 0 1.267598 0.438316 0.317064 16 1 0 2.208371 -1.108817 0.335777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072929 0.000000 3 H 1.074251 1.810859 0.000000 4 C 1.382046 2.128873 2.132886 0.000000 5 H 2.113706 3.058862 2.437474 1.076000 0.000000 6 C 2.415937 2.703983 3.382248 1.380452 2.112663 7 H 2.703901 2.549825 3.759770 2.128135 3.058539 8 H 3.382848 3.760205 4.258244 2.132039 2.437051 9 C 3.268259 3.533383 4.128322 2.787817 3.294794 10 H 3.530921 4.070976 4.225419 2.843107 2.983065 11 H 4.127568 4.226787 5.070139 3.555390 4.109732 12 C 2.786878 2.846244 3.555769 2.944972 3.626862 13 H 3.294774 2.987276 4.110587 3.628252 4.467775 14 C 2.199078 2.513615 2.597231 2.786358 3.292923 15 H 2.512782 3.175052 2.646418 2.844823 2.984164 16 H 2.597873 2.648032 2.751992 3.555834 4.109411 6 7 8 9 10 6 C 0.000000 7 H 1.072849 0.000000 8 H 1.074223 1.811146 0.000000 9 C 2.203103 2.513624 2.599261 0.000000 10 H 2.512620 3.172041 2.644292 1.072852 0.000000 11 H 2.599795 2.645986 2.752151 1.074225 1.811093 12 C 2.788367 2.844714 3.555429 1.380477 2.128203 13 H 3.296626 2.986310 4.110939 2.112718 3.058555 14 C 3.268286 3.531618 4.127253 2.415961 2.703978 15 H 3.532837 4.071089 4.225897 2.704038 2.549944 16 H 4.128736 4.226494 5.070204 3.382267 3.759831 11 12 13 14 15 11 H 0.000000 12 C 2.132059 0.000000 13 H 2.437054 1.075991 0.000000 14 C 3.382878 1.382073 2.113835 0.000000 15 H 3.760244 2.128908 3.058895 1.072935 0.000000 16 H 4.258268 2.132888 2.437559 1.074258 1.810808 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 -1.069868 -1.208215 0.253881 2 1 0 -0.896556 -1.274896 1.310618 3 1 0 -1.358284 -2.129275 -0.217797 4 6 0 -1.440375 0.000243 -0.305049 5 1 0 -1.802672 -0.000222 -1.318221 6 6 0 -1.072189 1.207720 0.253598 7 1 0 -0.895577 1.274928 1.309674 8 1 0 -1.358570 2.128969 -0.218888 9 6 0 1.071771 1.207879 -0.253450 10 1 0 0.894015 1.275113 -1.309335 11 1 0 1.358576 2.129185 0.218672 12 6 0 1.440751 0.000453 0.304843 13 1 0 1.804948 0.000113 1.317324 14 6 0 1.069826 -1.208081 -0.253715 15 1 0 0.895578 -1.274830 -1.310299 16 1 0 1.359047 -2.129083 0.217599 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617954 3.6617211 2.3292593 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6993509608 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615140767 A.U. after 8 cycles Convg = 0.4040D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000285842 -0.000440731 0.011926548 2 1 0.000013028 -0.000007573 -0.000004457 3 1 0.000007286 -0.000004200 -0.000001637 4 6 0.000007311 0.000020537 0.000005955 5 1 -0.000005271 -0.000005510 -0.000029477 6 6 0.000270550 -0.000404812 0.010755632 7 1 -0.000009310 -0.000009662 0.000002505 8 1 -0.000007143 -0.000009035 0.000000804 9 6 -0.000259454 0.000415210 -0.010755566 10 1 -0.000001841 -0.000001752 0.000028119 11 1 -0.000008765 0.000001779 -0.000010249 12 6 -0.000003162 0.000002799 0.000004116 13 1 0.000002389 0.000001490 -0.000023598 14 6 -0.000306848 0.000442034 -0.011900709 15 1 0.000008421 -0.000001649 0.000020891 16 1 0.000006966 0.000001075 -0.000018877 ------------------------------------------------------------------- Cartesian Forces: Max 0.011926548 RMS 0.003279615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002454758 RMS 0.000485884 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 5 6 7 8 9 10 11 12 DE= -1.11D-06 DEPred=-9.41D-08 R= 1.18D+01 SS= 1.41D+00 RLast= 1.56D-02 DXNew= 2.4000D+00 4.6691D-02 Trust test= 1.18D+01 RLast= 1.56D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00706 0.00832 0.01376 0.01818 0.01877 Eigenvalues --- 0.02372 0.02497 0.03333 0.03842 0.03974 Eigenvalues --- 0.03996 0.04277 0.04639 0.04764 0.05378 Eigenvalues --- 0.05442 0.05472 0.06048 0.06293 0.06568 Eigenvalues --- 0.06689 0.07110 0.09379 0.09464 0.09770 Eigenvalues --- 0.09855 0.25758 0.25919 0.26136 0.26415 Eigenvalues --- 0.27590 0.28026 0.29160 0.29412 0.32023 Eigenvalues --- 0.32405 0.33235 0.36475 0.36536 0.37514 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.69557444D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22539 -0.43929 0.29481 -0.09132 0.01042 Iteration 1 RMS(Cart)= 0.00007499 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02754 0.00045 0.00001 0.00001 0.00002 2.02756 R2 2.03004 0.00060 0.00000 0.00002 0.00002 2.03006 R3 2.61169 0.00067 0.00000 0.00001 0.00001 2.61170 R4 5.26644 -0.00125 -0.00002 -0.00004 -0.00006 5.26638 R5 4.15566 -0.00245 0.00000 0.00000 0.00000 4.15565 R6 4.74847 -0.00127 0.00021 0.00008 0.00028 4.74876 R7 4.90927 -0.00146 -0.00017 -0.00005 -0.00022 4.90905 R8 5.37862 -0.00052 0.00027 -0.00007 0.00020 5.37883 R9 4.75004 -0.00128 0.00011 -0.00001 0.00010 4.75014 R10 4.90806 -0.00145 -0.00007 0.00005 -0.00002 4.90803 R11 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03334 R12 2.60868 0.00064 0.00000 0.00001 0.00001 2.60869 R13 5.26821 -0.00115 0.00002 0.00004 0.00006 5.26827 R14 5.37269 -0.00049 0.00038 0.00012 0.00050 5.37320 R15 5.56519 -0.00062 -0.00009 0.00002 -0.00007 5.56512 R16 5.26545 -0.00124 0.00002 0.00005 0.00008 5.26553 R17 5.37594 -0.00051 0.00044 0.00011 0.00055 5.37649 R18 2.02739 0.00040 0.00001 0.00000 0.00002 2.02741 R19 2.02999 0.00055 0.00000 0.00002 0.00001 2.03000 R20 4.16326 -0.00223 0.00000 0.00000 0.00000 4.16326 R21 4.74816 -0.00112 0.00022 0.00013 0.00034 4.74851 R22 4.91290 -0.00132 -0.00015 -0.00001 -0.00016 4.91274 R23 5.26925 -0.00116 -0.00004 -0.00006 -0.00009 5.26916 R24 4.75006 -0.00113 0.00010 -0.00004 0.00006 4.75012 R25 5.37573 -0.00050 0.00022 -0.00015 0.00007 5.37580 R26 4.91189 -0.00132 -0.00010 0.00004 -0.00006 4.91183 R27 2.02740 0.00039 0.00002 0.00000 0.00001 2.02741 R28 2.02999 0.00055 -0.00001 0.00002 0.00001 2.03000 R29 2.60872 0.00064 0.00000 0.00001 0.00001 2.60873 R30 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03332 R31 2.61174 0.00067 -0.00001 0.00001 0.00000 2.61174 R32 2.02755 0.00044 0.00002 0.00000 0.00001 2.02757 R33 2.03005 0.00060 0.00000 0.00001 0.00001 2.03007 A1 2.00703 -0.00013 -0.00006 -0.00001 -0.00007 2.00696 A2 2.08974 -0.00005 0.00009 -0.00001 0.00008 2.08982 A3 2.07728 0.00062 0.00002 -0.00001 0.00000 2.07728 A4 1.41081 0.00022 -0.00003 -0.00002 -0.00005 1.41076 A5 2.09458 -0.00023 -0.00004 0.00000 -0.00004 2.09454 A6 2.24177 0.00052 -0.00005 0.00003 -0.00001 2.24176 A7 1.48464 0.00010 -0.00013 0.00004 -0.00009 1.48455 A8 1.51173 0.00016 0.00001 0.00002 0.00003 1.51175 A9 2.15910 0.00048 0.00003 0.00003 0.00006 2.15916 A10 0.82063 0.00042 0.00002 0.00000 0.00001 0.82064 A11 0.81166 0.00041 0.00001 0.00001 0.00002 0.81169 A12 0.72364 0.00038 -0.00003 0.00001 -0.00002 0.72362 A13 2.06088 0.00005 -0.00003 0.00004 0.00001 2.06089 A14 2.12900 -0.00021 0.00009 -0.00003 0.00006 2.12907 A15 1.70088 -0.00011 0.00003 -0.00002 0.00001 1.70088 A16 1.89107 -0.00011 0.00002 -0.00005 -0.00003 1.89104 A17 2.06149 0.00005 -0.00003 0.00000 -0.00003 2.06146 A18 1.89761 0.00009 0.00013 0.00005 0.00018 1.89779 A19 1.51481 -0.00003 0.00014 0.00006 0.00020 1.51501 A20 2.12282 0.00018 0.00014 0.00009 0.00023 2.12305 A21 1.89705 0.00010 0.00014 0.00008 0.00022 1.89727 A22 1.51432 -0.00004 0.00016 0.00009 0.00025 1.51457 A23 1.70276 -0.00007 0.00002 -0.00003 -0.00001 1.70275 A24 1.89235 -0.00004 0.00003 -0.00004 -0.00001 1.89234 A25 0.89657 0.00040 0.00001 -0.00001 0.00000 0.89657 A26 1.00127 0.00040 0.00004 -0.00003 0.00001 1.00128 A27 0.75226 0.00024 0.00000 -0.00001 -0.00001 0.75225 A28 1.00187 0.00039 0.00003 -0.00003 0.00000 1.00186 A29 0.92974 0.00030 0.00007 -0.00005 0.00002 0.92977 A30 0.75231 0.00026 0.00001 -0.00001 -0.00001 0.75231 A31 2.09100 -0.00007 0.00009 -0.00001 0.00008 2.09108 A32 2.09559 -0.00021 -0.00003 0.00001 -0.00002 2.09557 A33 2.15791 0.00042 0.00002 0.00002 0.00005 2.15796 A34 2.00769 -0.00008 -0.00006 -0.00001 -0.00007 2.00762 A35 2.07351 0.00058 0.00002 -0.00004 -0.00002 2.07349 A36 1.40717 0.00024 -0.00004 -0.00001 -0.00005 1.40712 A37 1.48270 0.00011 -0.00011 0.00005 -0.00006 1.48264 A38 1.51015 0.00015 0.00000 -0.00001 -0.00001 1.51014 A39 2.23910 0.00049 -0.00005 0.00003 -0.00002 2.23907 A40 0.72346 0.00035 -0.00001 -0.00001 -0.00002 0.72345 A41 0.82004 0.00038 0.00001 0.00000 0.00001 0.82005 A42 0.81080 0.00038 0.00001 0.00001 0.00002 0.81082 A43 0.82001 0.00038 0.00002 0.00000 0.00002 0.82002 A44 0.81096 0.00038 0.00000 0.00000 0.00000 0.81096 A45 2.23984 0.00049 -0.00009 -0.00001 -0.00011 2.23974 A46 0.72344 0.00035 -0.00001 0.00000 -0.00001 0.72343 A47 2.07222 0.00059 0.00009 0.00008 0.00018 2.07240 A48 1.48347 0.00010 -0.00016 0.00000 -0.00015 1.48331 A49 1.40601 0.00024 0.00003 0.00009 0.00013 1.40614 A50 1.51063 0.00014 -0.00003 -0.00003 -0.00006 1.51057 A51 2.15854 0.00042 -0.00001 -0.00003 -0.00004 2.15850 A52 2.00759 -0.00008 -0.00005 0.00000 -0.00006 2.00753 A53 2.09108 -0.00008 0.00007 -0.00001 0.00005 2.09113 A54 2.09559 -0.00021 -0.00002 0.00000 -0.00001 2.09557 A55 0.89638 0.00040 0.00003 0.00000 0.00003 0.89641 A56 1.00141 0.00039 0.00006 0.00001 0.00007 1.00149 A57 1.70232 -0.00007 0.00004 0.00001 0.00005 1.70238 A58 1.89863 0.00009 0.00004 -0.00005 -0.00001 1.89862 A59 0.75213 0.00026 0.00001 0.00000 0.00001 0.75214 A60 1.00086 0.00040 0.00006 0.00000 0.00006 1.00093 A61 0.92916 0.00031 0.00011 0.00000 0.00011 0.92928 A62 1.89160 -0.00004 0.00007 0.00002 0.00009 1.89169 A63 1.51607 -0.00005 0.00005 -0.00006 -0.00001 1.51606 A64 0.75204 0.00024 0.00002 0.00001 0.00002 0.75206 A65 2.12470 0.00017 0.00003 -0.00006 -0.00003 2.12467 A66 1.89914 0.00008 0.00003 -0.00005 -0.00002 1.89912 A67 1.70046 -0.00011 0.00005 0.00002 0.00006 1.70052 A68 1.51652 -0.00004 0.00004 -0.00006 -0.00002 1.51650 A69 1.89030 -0.00010 0.00007 0.00002 0.00009 1.89039 A70 2.06156 0.00005 -0.00002 0.00002 0.00000 2.06156 A71 2.12897 -0.00021 0.00007 -0.00002 0.00005 2.12903 A72 2.06106 0.00005 -0.00003 0.00000 -0.00004 2.06102 A73 0.72366 0.00038 -0.00001 0.00000 -0.00002 0.72364 A74 0.82062 0.00042 0.00002 0.00000 0.00001 0.82063 A75 2.07620 0.00062 0.00008 0.00005 0.00013 2.07633 A76 1.48548 0.00009 -0.00017 -0.00004 -0.00020 1.48527 A77 0.81184 0.00040 -0.00001 0.00000 -0.00001 0.81183 A78 2.15972 0.00048 0.00000 -0.00003 -0.00002 2.15970 A79 1.40983 0.00023 0.00000 0.00006 0.00006 1.40988 A80 1.51231 0.00015 -0.00004 -0.00003 -0.00007 1.51224 A81 2.24263 0.00052 -0.00011 -0.00004 -0.00014 2.24248 A82 2.08975 -0.00005 0.00011 -0.00002 0.00009 2.08985 A83 2.09453 -0.00023 0.00002 -0.00001 0.00000 2.09453 A84 2.00693 -0.00012 -0.00013 0.00004 -0.00009 2.00683 D1 -2.92548 0.00047 0.00031 0.00008 0.00039 -2.92509 D2 0.48963 0.00095 0.00017 0.00004 0.00021 0.48983 D3 1.33494 0.00041 0.00015 0.00002 0.00016 1.33510 D4 1.67655 0.00055 0.00014 0.00002 0.00016 1.67671 D5 -0.25330 -0.00055 0.00027 0.00003 0.00030 -0.25300 D6 -3.12138 -0.00007 0.00012 -0.00001 0.00011 -3.12127 D7 -2.27607 -0.00061 0.00011 -0.00003 0.00007 -2.27600 D8 -1.93445 -0.00047 0.00009 -0.00003 0.00006 -1.93439 D9 1.62572 -0.00013 0.00027 0.00009 0.00035 1.62607 D10 -1.24236 0.00035 0.00013 0.00004 0.00017 -1.24219 D11 -0.39705 -0.00019 0.00011 0.00002 0.00013 -0.39692 D12 -0.05544 -0.00005 0.00010 0.00002 0.00012 -0.05531 D13 2.55488 -0.00013 -0.00014 0.00003 -0.00011 2.55477 D14 3.00958 -0.00009 -0.00017 0.00003 -0.00014 3.00945 D15 2.14087 -0.00006 -0.00013 -0.00001 -0.00014 2.14073 D16 -1.99258 0.00000 -0.00011 0.00000 -0.00012 -1.99270 D17 2.08136 -0.00011 0.00013 0.00000 0.00013 2.08150 D18 2.53607 -0.00007 0.00010 0.00001 0.00011 2.53617 D19 1.66735 -0.00004 0.00014 -0.00004 0.00010 1.66745 D20 -2.46610 0.00002 0.00016 -0.00003 0.00013 -2.46597 D21 3.09606 0.00002 0.00008 0.00001 0.00009 3.09615 D22 -2.73242 0.00006 0.00004 0.00002 0.00006 -2.73236 D23 2.68205 0.00009 0.00008 -0.00003 0.00006 2.68211 D24 -1.45140 0.00015 0.00010 -0.00002 0.00008 -1.45132 D25 -0.94564 0.00040 -0.00014 0.00000 -0.00013 -0.94577 D26 -0.48614 -0.00092 -0.00015 0.00000 -0.00014 -0.48628 D27 3.11760 0.00000 -0.00012 0.00002 -0.00011 3.11749 D28 1.24096 -0.00036 -0.00011 0.00000 -0.00011 1.24085 D29 2.92906 -0.00044 -0.00029 -0.00004 -0.00033 2.92873 D30 0.24961 0.00048 -0.00026 -0.00003 -0.00029 0.24931 D31 -1.62703 0.00011 -0.00025 -0.00005 -0.00030 -1.62733 D32 -1.33054 -0.00034 -0.00012 0.00004 -0.00008 -1.33062 D33 2.27320 0.00058 -0.00009 0.00005 -0.00005 2.27315 D34 0.39656 0.00021 -0.00008 0.00003 -0.00005 0.39651 D35 -1.67258 -0.00049 -0.00009 0.00004 -0.00005 -1.67264 D36 1.93115 0.00043 -0.00007 0.00005 -0.00002 1.93114 D37 0.05452 0.00006 -0.00006 0.00003 -0.00002 0.05449 D38 -1.66770 0.00002 -0.00015 0.00002 -0.00013 -1.66783 D39 -2.68280 -0.00010 -0.00013 0.00002 -0.00011 -2.68291 D40 -2.14146 0.00002 0.00006 -0.00004 0.00002 -2.14144 D41 2.46760 -0.00002 -0.00019 -0.00003 -0.00021 2.46739 D42 1.45251 -0.00014 -0.00016 -0.00003 -0.00019 1.45232 D43 1.99385 -0.00001 0.00002 -0.00009 -0.00006 1.99378 D44 -2.08176 0.00013 -0.00010 0.00004 -0.00006 -2.08182 D45 -3.09686 0.00001 -0.00007 0.00003 -0.00004 -3.09689 D46 -2.55552 0.00013 0.00011 -0.00002 0.00009 -2.55543 D47 -2.53672 0.00008 -0.00006 0.00003 -0.00002 -2.53675 D48 2.73136 -0.00004 -0.00003 0.00003 0.00000 2.73136 D49 -3.01048 0.00008 0.00015 -0.00003 0.00013 -3.01036 D50 -2.42590 0.00004 0.00008 -0.00003 0.00006 -2.42585 D51 2.42668 -0.00003 -0.00009 -0.00002 -0.00011 2.42657 D52 -3.14071 -0.00001 -0.00001 -0.00002 -0.00003 -3.14074 D53 3.14108 0.00002 0.00005 0.00004 0.00009 3.14117 D54 1.71048 -0.00004 -0.00012 0.00005 -0.00007 1.71041 D55 2.42627 -0.00002 -0.00004 0.00004 0.00000 2.42628 D56 -1.71087 0.00008 0.00016 -0.00002 0.00014 -1.71072 D57 -3.14147 0.00002 0.00000 -0.00001 -0.00002 -3.14149 D58 -2.42568 0.00004 0.00008 -0.00002 0.00006 -2.42562 D59 -2.46678 0.00002 0.00019 0.00001 0.00020 -2.46658 D60 -1.45214 0.00015 0.00017 0.00001 0.00018 -1.45196 D61 -1.99316 0.00000 -0.00001 -0.00001 -0.00002 -1.99318 D62 1.66713 -0.00004 0.00016 -0.00001 0.00015 1.66728 D63 2.68177 0.00009 0.00014 -0.00001 0.00013 2.68189 D64 2.14074 -0.00005 -0.00004 -0.00003 -0.00007 2.14068 D65 2.08143 -0.00011 0.00013 0.00000 0.00013 2.08157 D66 3.09607 0.00002 0.00011 0.00000 0.00011 3.09618 D67 2.55505 -0.00013 -0.00007 -0.00002 -0.00009 2.55496 D68 2.53616 -0.00007 0.00010 0.00000 0.00011 2.53626 D69 -2.73239 0.00006 0.00008 0.00001 0.00008 -2.73231 D70 3.00977 -0.00009 -0.00010 -0.00001 -0.00011 3.00966 D71 0.94597 -0.00040 0.00014 -0.00004 0.00010 0.94607 D72 2.01787 0.00011 -0.00015 0.00005 -0.00010 2.01777 D73 -2.55532 0.00013 0.00012 -0.00004 0.00008 -2.55524 D74 -3.01026 0.00008 0.00016 -0.00005 0.00012 -3.01015 D75 1.99318 -0.00001 0.00009 -0.00002 0.00008 1.99326 D76 -2.14155 0.00003 0.00009 -0.00003 0.00006 -2.14149 D77 -2.08166 0.00013 -0.00008 0.00002 -0.00006 -2.08172 D78 -2.53660 0.00008 -0.00005 0.00002 -0.00003 -2.53663 D79 2.46684 -0.00001 -0.00011 0.00005 -0.00007 2.46678 D80 -1.66789 0.00002 -0.00012 0.00003 -0.00008 -1.66798 D81 -3.09686 0.00001 -0.00006 0.00004 -0.00002 -3.09687 D82 2.73139 -0.00004 -0.00002 0.00003 0.00001 2.73140 D83 1.45165 -0.00013 -0.00009 0.00006 -0.00002 1.45162 D84 -2.68309 -0.00010 -0.00009 0.00005 -0.00004 -2.68313 D85 -2.01798 -0.00011 0.00017 -0.00004 0.00013 -2.01786 D86 0.39615 0.00021 -0.00006 0.00007 0.00001 0.39616 D87 0.05416 0.00006 -0.00004 0.00007 0.00003 0.05419 D88 -1.62908 0.00013 -0.00013 0.00011 -0.00001 -1.62909 D89 1.23984 -0.00036 -0.00005 0.00010 0.00005 1.23989 D90 -1.32983 -0.00035 -0.00015 -0.00003 -0.00018 -1.33001 D91 -1.67182 -0.00050 -0.00013 -0.00003 -0.00016 -1.67198 D92 2.92813 -0.00044 -0.00022 0.00001 -0.00020 2.92792 D93 -0.48614 -0.00092 -0.00014 0.00000 -0.00014 -0.48628 D94 2.27400 0.00057 -0.00013 0.00000 -0.00012 2.27388 D95 1.93201 0.00043 -0.00010 0.00000 -0.00010 1.93191 D96 0.24877 0.00049 -0.00019 0.00005 -0.00015 0.24863 D97 3.11770 0.00000 -0.00012 0.00003 -0.00008 3.11761 D98 -0.39665 -0.00019 0.00010 -0.00002 0.00008 -0.39657 D99 1.33441 0.00041 0.00019 0.00003 0.00021 1.33462 D100 -2.27698 -0.00060 0.00014 0.00005 0.00019 -2.27678 D101 -0.05507 -0.00005 0.00008 -0.00001 0.00007 -0.05500 D102 1.67598 0.00055 0.00017 0.00004 0.00021 1.67619 D103 -1.93540 -0.00046 0.00013 0.00006 0.00019 -1.93522 D104 -1.24124 0.00035 0.00008 -0.00006 0.00001 -1.24122 D105 0.48982 0.00094 0.00016 -0.00001 0.00015 0.48997 D106 -3.12157 -0.00007 0.00012 0.00001 0.00013 -3.12144 D107 1.62776 -0.00014 0.00016 -0.00007 0.00008 1.62784 D108 -2.92437 0.00046 0.00024 -0.00002 0.00022 -2.92415 D109 -0.25257 -0.00055 0.00020 0.00000 0.00020 -0.25237 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000587 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-4.574177D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0729 -DE/DX = 0.0004 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0006 ! ! R3 R(1,4) 1.382 -DE/DX = 0.0007 ! ! R4 R(1,12) 2.7869 -DE/DX = -0.0012 ! ! R5 R(1,14) 2.1991 -DE/DX = -0.0025 ! ! R6 R(1,15) 2.5128 -DE/DX = -0.0013 ! ! R7 R(1,16) 2.5979 -DE/DX = -0.0015 ! ! R8 R(2,12) 2.8462 -DE/DX = -0.0005 ! ! R9 R(2,14) 2.5136 -DE/DX = -0.0013 ! ! R10 R(3,14) 2.5972 -DE/DX = -0.0015 ! ! R11 R(4,5) 1.076 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3805 -DE/DX = 0.0006 ! ! R13 R(4,9) 2.7878 -DE/DX = -0.0012 ! ! R14 R(4,10) 2.8431 -DE/DX = -0.0005 ! ! R15 R(4,12) 2.945 -DE/DX = -0.0006 ! ! R16 R(4,14) 2.7864 -DE/DX = -0.0012 ! ! R17 R(4,15) 2.8448 -DE/DX = -0.0005 ! ! R18 R(6,7) 1.0728 -DE/DX = 0.0004 ! ! R19 R(6,8) 1.0742 -DE/DX = 0.0006 ! ! R20 R(6,9) 2.2031 -DE/DX = -0.0022 ! ! R21 R(6,10) 2.5126 -DE/DX = -0.0011 ! ! R22 R(6,11) 2.5998 -DE/DX = -0.0013 ! ! R23 R(6,12) 2.7884 -DE/DX = -0.0012 ! ! R24 R(7,9) 2.5136 -DE/DX = -0.0011 ! ! R25 R(7,12) 2.8447 -DE/DX = -0.0005 ! ! R26 R(8,9) 2.5993 -DE/DX = -0.0013 ! ! R27 R(9,10) 1.0729 -DE/DX = 0.0004 ! ! R28 R(9,11) 1.0742 -DE/DX = 0.0006 ! ! R29 R(9,12) 1.3805 -DE/DX = 0.0006 ! ! R30 R(12,13) 1.076 -DE/DX = 0.0 ! ! R31 R(12,14) 1.3821 -DE/DX = 0.0007 ! ! R32 R(14,15) 1.0729 -DE/DX = 0.0004 ! ! R33 R(14,16) 1.0743 -DE/DX = 0.0006 ! ! A1 A(2,1,3) 114.9946 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 119.7335 -DE/DX = -0.0001 ! ! A3 A(2,1,15) 119.0191 -DE/DX = 0.0006 ! ! A4 A(2,1,16) 80.8337 -DE/DX = 0.0002 ! ! A5 A(3,1,4) 120.0105 -DE/DX = -0.0002 ! ! A6 A(3,1,12) 128.444 -DE/DX = 0.0005 ! ! A7 A(3,1,15) 85.0636 -DE/DX = 0.0001 ! ! A8 A(3,1,16) 86.6156 -DE/DX = 0.0002 ! ! A9 A(4,1,16) 123.7073 -DE/DX = 0.0005 ! ! A10 A(12,1,15) 47.0185 -DE/DX = 0.0004 ! ! A11 A(12,1,16) 46.5049 -DE/DX = 0.0004 ! ! A12 A(15,1,16) 41.4616 -DE/DX = 0.0004 ! ! A13 A(1,4,5) 118.0795 -DE/DX = 0.0001 ! ! A14 A(1,4,6) 121.983 -DE/DX = -0.0002 ! ! A15 A(1,4,9) 97.453 -DE/DX = -0.0001 ! ! A16 A(1,4,10) 108.3503 -DE/DX = -0.0001 ! ! A17 A(5,4,6) 118.1147 -DE/DX = 0.0 ! ! A18 A(5,4,9) 108.7251 -DE/DX = 0.0001 ! ! A19 A(5,4,10) 86.7923 -DE/DX = 0.0 ! ! A20 A(5,4,12) 121.6286 -DE/DX = 0.0002 ! ! A21 A(5,4,14) 108.6929 -DE/DX = 0.0001 ! ! A22 A(5,4,15) 86.7643 -DE/DX = 0.0 ! ! A23 A(6,4,14) 97.5611 -DE/DX = -0.0001 ! ! A24 A(6,4,15) 108.4237 -DE/DX = 0.0 ! ! A25 A(9,4,14) 51.3696 -DE/DX = 0.0004 ! ! A26 A(9,4,15) 57.3687 -DE/DX = 0.0004 ! ! A27 A(10,4,12) 43.1012 -DE/DX = 0.0002 ! ! A28 A(10,4,14) 57.4027 -DE/DX = 0.0004 ! ! A29 A(10,4,15) 53.2703 -DE/DX = 0.0003 ! ! A30 A(12,4,15) 43.1043 -DE/DX = 0.0003 ! ! A31 A(4,6,7) 119.8056 -DE/DX = -0.0001 ! ! A32 A(4,6,8) 120.0685 -DE/DX = -0.0002 ! ! A33 A(4,6,11) 123.6392 -DE/DX = 0.0004 ! ! A34 A(7,6,8) 115.0321 -DE/DX = -0.0001 ! ! A35 A(7,6,10) 118.8035 -DE/DX = 0.0006 ! ! A36 A(7,6,11) 80.625 -DE/DX = 0.0002 ! ! A37 A(8,6,10) 84.9526 -DE/DX = 0.0001 ! ! A38 A(8,6,11) 86.525 -DE/DX = 0.0001 ! ! A39 A(8,6,12) 128.2908 -DE/DX = 0.0005 ! ! A40 A(10,6,11) 41.4514 -DE/DX = 0.0004 ! ! A41 A(10,6,12) 46.9849 -DE/DX = 0.0004 ! ! A42 A(11,6,12) 46.4551 -DE/DX = 0.0004 ! ! A43 A(4,9,7) 46.983 -DE/DX = 0.0004 ! ! A44 A(4,9,8) 46.4646 -DE/DX = 0.0004 ! ! A45 A(4,9,11) 128.3336 -DE/DX = 0.0005 ! ! A46 A(7,9,8) 41.4503 -DE/DX = 0.0004 ! ! A47 A(7,9,10) 118.7296 -DE/DX = 0.0006 ! ! A48 A(7,9,11) 84.9963 -DE/DX = 0.0001 ! ! A49 A(8,9,10) 80.5586 -DE/DX = 0.0002 ! ! A50 A(8,9,11) 86.5528 -DE/DX = 0.0001 ! ! A51 A(8,9,12) 123.675 -DE/DX = 0.0004 ! ! A52 A(10,9,11) 115.0265 -DE/DX = -0.0001 ! ! A53 A(10,9,12) 119.8098 -DE/DX = -0.0001 ! ! A54 A(11,9,12) 120.0683 -DE/DX = -0.0002 ! ! A55 A(1,12,6) 51.3585 -DE/DX = 0.0004 ! ! A56 A(1,12,7) 57.3768 -DE/DX = 0.0004 ! ! A57 A(1,12,9) 97.536 -DE/DX = -0.0001 ! ! A58 A(1,12,13) 108.7835 -DE/DX = 0.0001 ! ! A59 A(2,12,4) 43.0937 -DE/DX = 0.0003 ! ! A60 A(2,12,6) 57.3451 -DE/DX = 0.0004 ! ! A61 A(2,12,7) 53.2371 -DE/DX = 0.0003 ! ! A62 A(2,12,9) 108.3807 -DE/DX = 0.0 ! ! A63 A(2,12,13) 86.8643 -DE/DX = 0.0 ! ! A64 A(4,12,7) 43.0886 -DE/DX = 0.0002 ! ! A65 A(4,12,13) 121.7362 -DE/DX = 0.0002 ! ! A66 A(6,12,13) 108.8125 -DE/DX = 0.0001 ! ! A67 A(6,12,14) 97.4291 -DE/DX = -0.0001 ! ! A68 A(7,12,13) 86.8901 -DE/DX = 0.0 ! ! A69 A(7,12,14) 108.3062 -DE/DX = -0.0001 ! ! A70 A(9,12,13) 118.1184 -DE/DX = 0.0 ! ! A71 A(9,12,14) 121.9812 -DE/DX = -0.0002 ! ! A72 A(13,12,14) 118.0898 -DE/DX = 0.0 ! ! A73 A(2,14,3) 41.4627 -DE/DX = 0.0004 ! ! A74 A(2,14,4) 47.0182 -DE/DX = 0.0004 ! ! A75 A(2,14,15) 118.9574 -DE/DX = 0.0006 ! ! A76 A(2,14,16) 85.1115 -DE/DX = 0.0001 ! ! A77 A(3,14,4) 46.5152 -DE/DX = 0.0004 ! ! A78 A(3,14,12) 123.7428 -DE/DX = 0.0005 ! ! A79 A(3,14,15) 80.7771 -DE/DX = 0.0002 ! ! A80 A(3,14,16) 86.649 -DE/DX = 0.0002 ! ! A81 A(4,14,16) 128.493 -DE/DX = 0.0005 ! ! A82 A(12,14,15) 119.7339 -DE/DX = -0.0001 ! ! A83 A(12,14,16) 120.0078 -DE/DX = -0.0002 ! ! A84 A(15,14,16) 114.9884 -DE/DX = -0.0001 ! ! D1 D(2,1,4,5) -167.6174 -DE/DX = 0.0005 ! ! D2 D(2,1,4,6) 28.0535 -DE/DX = 0.0009 ! ! D3 D(2,1,4,9) 76.4862 -DE/DX = 0.0004 ! ! D4 D(2,1,4,10) 96.0594 -DE/DX = 0.0005 ! ! D5 D(3,1,4,5) -14.5128 -DE/DX = -0.0005 ! ! D6 D(3,1,4,6) -178.8418 -DE/DX = -0.0001 ! ! D7 D(3,1,4,9) -130.4092 -DE/DX = -0.0006 ! ! D8 D(3,1,4,10) -110.836 -DE/DX = -0.0005 ! ! D9 D(16,1,4,5) 93.1469 -DE/DX = -0.0001 ! ! D10 D(16,1,4,6) -71.1822 -DE/DX = 0.0004 ! ! D11 D(16,1,4,9) -22.7495 -DE/DX = -0.0002 ! ! D12 D(16,1,4,10) -3.1763 -DE/DX = 0.0 ! ! D13 D(3,1,12,6) 146.384 -DE/DX = -0.0001 ! ! D14 D(3,1,12,7) 172.4364 -DE/DX = -0.0001 ! ! D15 D(3,1,12,9) 122.6626 -DE/DX = -0.0001 ! ! D16 D(3,1,12,13) -114.1665 -DE/DX = 0.0 ! ! D17 D(15,1,12,6) 119.2534 -DE/DX = -0.0001 ! ! D18 D(15,1,12,7) 145.3058 -DE/DX = -0.0001 ! ! D19 D(15,1,12,9) 95.532 -DE/DX = 0.0 ! ! D20 D(15,1,12,13) -141.2971 -DE/DX = 0.0 ! ! D21 D(16,1,12,6) 177.3914 -DE/DX = 0.0 ! ! D22 D(16,1,12,7) -156.5561 -DE/DX = 0.0001 ! ! D23 D(16,1,12,9) 153.6701 -DE/DX = 0.0001 ! ! D24 D(16,1,12,13) -83.1591 -DE/DX = 0.0001 ! ! D25 D(1,2,12,14) -54.1809 -DE/DX = 0.0004 ! ! D26 D(1,4,6,7) -27.8537 -DE/DX = -0.0009 ! ! D27 D(1,4,6,8) 178.6253 -DE/DX = 0.0 ! ! D28 D(1,4,6,11) 71.1018 -DE/DX = -0.0004 ! ! D29 D(5,4,6,7) 167.8226 -DE/DX = -0.0004 ! ! D30 D(5,4,6,8) 14.3015 -DE/DX = 0.0005 ! ! D31 D(5,4,6,11) -93.2219 -DE/DX = 0.0001 ! ! D32 D(14,4,6,7) -76.2344 -DE/DX = -0.0003 ! ! D33 D(14,4,6,8) 130.2445 -DE/DX = 0.0006 ! ! D34 D(14,4,6,11) 22.7211 -DE/DX = 0.0002 ! ! D35 D(15,4,6,7) -95.8319 -DE/DX = -0.0005 ! ! D36 D(15,4,6,8) 110.647 -DE/DX = 0.0004 ! ! D37 D(15,4,6,11) 3.1236 -DE/DX = 0.0001 ! ! D38 D(1,4,9,7) -95.5524 -DE/DX = 0.0 ! ! D39 D(1,4,9,8) -153.7132 -DE/DX = -0.0001 ! ! D40 D(1,4,9,11) -122.6966 -DE/DX = 0.0 ! ! D41 D(5,4,9,7) 141.3833 -DE/DX = 0.0 ! ! D42 D(5,4,9,8) 83.2224 -DE/DX = -0.0001 ! ! D43 D(5,4,9,11) 114.239 -DE/DX = 0.0 ! ! D44 D(14,4,9,7) -119.276 -DE/DX = 0.0001 ! ! D45 D(14,4,9,8) -177.4368 -DE/DX = 0.0 ! ! D46 D(14,4,9,11) -146.4202 -DE/DX = 0.0001 ! ! D47 D(15,4,9,7) -145.3436 -DE/DX = 0.0001 ! ! D48 D(15,4,9,8) 156.4955 -DE/DX = 0.0 ! ! D49 D(15,4,9,11) -172.4879 -DE/DX = 0.0001 ! ! D50 D(5,4,12,2) -138.994 -DE/DX = 0.0 ! ! D51 D(5,4,12,7) 139.0383 -DE/DX = 0.0 ! ! D52 D(5,4,12,13) -179.9496 -DE/DX = 0.0 ! ! D53 D(10,4,12,2) 179.9708 -DE/DX = 0.0 ! ! D54 D(10,4,12,7) 98.0031 -DE/DX = 0.0 ! ! D55 D(10,4,12,13) 139.0152 -DE/DX = 0.0 ! ! D56 D(15,4,12,2) -98.0255 -DE/DX = 0.0001 ! ! D57 D(15,4,12,7) -179.9931 -DE/DX = 0.0 ! ! D58 D(15,4,12,13) -138.981 -DE/DX = 0.0 ! ! D59 D(5,4,14,2) -141.3359 -DE/DX = 0.0 ! ! D60 D(5,4,14,3) -83.2014 -DE/DX = 0.0002 ! ! D61 D(5,4,14,16) -114.1998 -DE/DX = 0.0 ! ! D62 D(6,4,14,2) 95.5196 -DE/DX = 0.0 ! ! D63 D(6,4,14,3) 153.654 -DE/DX = 0.0001 ! ! D64 D(6,4,14,16) 122.6556 -DE/DX = -0.0001 ! ! D65 D(9,4,14,2) 119.2574 -DE/DX = -0.0001 ! ! D66 D(9,4,14,3) 177.3919 -DE/DX = 0.0 ! ! D67 D(9,4,14,16) 146.3935 -DE/DX = -0.0001 ! ! D68 D(10,4,14,2) 145.3111 -DE/DX = -0.0001 ! ! D69 D(10,4,14,3) -156.5544 -DE/DX = 0.0001 ! ! D70 D(10,4,14,16) 172.4471 -DE/DX = -0.0001 ! ! D71 D(14,4,15,1) 54.2002 -DE/DX = -0.0004 ! ! D72 D(9,6,10,4) 115.6154 -DE/DX = 0.0001 ! ! D73 D(8,6,12,1) -146.4089 -DE/DX = 0.0001 ! ! D74 D(8,6,12,2) -172.4753 -DE/DX = 0.0001 ! ! D75 D(8,6,12,13) 114.2011 -DE/DX = 0.0 ! ! D76 D(8,6,12,14) -122.7017 -DE/DX = 0.0 ! ! D77 D(10,6,12,1) -119.2704 -DE/DX = 0.0001 ! ! D78 D(10,6,12,2) -145.3367 -DE/DX = 0.0001 ! ! D79 D(10,6,12,13) 141.3396 -DE/DX = 0.0 ! ! D80 D(10,6,12,14) -95.5632 -DE/DX = 0.0 ! ! D81 D(11,6,12,1) -177.4368 -DE/DX = 0.0 ! ! D82 D(11,6,12,2) 156.4969 -DE/DX = 0.0 ! ! D83 D(11,6,12,13) 83.1732 -DE/DX = -0.0001 ! ! D84 D(11,6,12,14) -153.7296 -DE/DX = -0.0001 ! ! D85 D(6,7,9,12) -115.622 -DE/DX = -0.0001 ! ! D86 D(8,9,12,1) 22.6978 -DE/DX = 0.0002 ! ! D87 D(8,9,12,2) 3.103 -DE/DX = 0.0001 ! ! D88 D(8,9,12,13) -93.3394 -DE/DX = 0.0001 ! ! D89 D(8,9,12,14) 71.0378 -DE/DX = -0.0004 ! ! D90 D(10,9,12,1) -76.1936 -DE/DX = -0.0003 ! ! D91 D(10,9,12,2) -95.7883 -DE/DX = -0.0005 ! ! D92 D(10,9,12,13) 167.7692 -DE/DX = -0.0004 ! ! D93 D(10,9,12,14) -27.8535 -DE/DX = -0.0009 ! ! D94 D(11,9,12,1) 130.2907 -DE/DX = 0.0006 ! ! D95 D(11,9,12,2) 110.696 -DE/DX = 0.0004 ! ! D96 D(11,9,12,13) 14.2536 -DE/DX = 0.0005 ! ! D97 D(11,9,12,14) 178.6308 -DE/DX = 0.0 ! ! D98 D(6,12,14,3) -22.7263 -DE/DX = -0.0002 ! ! D99 D(6,12,14,15) 76.4558 -DE/DX = 0.0004 ! ! D100 D(6,12,14,16) -130.4612 -DE/DX = -0.0006 ! ! D101 D(7,12,14,3) -3.1555 -DE/DX = 0.0 ! ! D102 D(7,12,14,15) 96.0266 -DE/DX = 0.0006 ! ! D103 D(7,12,14,16) -110.8904 -DE/DX = -0.0005 ! ! D104 D(9,12,14,3) -71.1176 -DE/DX = 0.0003 ! ! D105 D(9,12,14,15) 28.0644 -DE/DX = 0.0009 ! ! D106 D(9,12,14,16) -178.8526 -DE/DX = -0.0001 ! ! D107 D(13,12,14,3) 93.2638 -DE/DX = -0.0001 ! ! D108 D(13,12,14,15) -167.5541 -DE/DX = 0.0005 ! ! D109 D(13,12,14,16) -14.4711 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.202558 -0.548344 -1.992990 2 1 0 1.324645 -1.607858 -2.110048 3 1 0 2.089559 0.032581 -2.165533 4 6 0 -0.043287 0.022135 -2.173195 5 1 0 -0.103182 1.093619 -2.251356 6 6 0 -1.209256 -0.679336 -1.940588 7 1 0 -1.220735 -1.746399 -2.051267 8 1 0 -2.161310 -0.198742 -2.069348 9 6 0 -1.155144 -0.761238 0.260327 10 1 0 -1.277904 0.298607 0.372889 11 1 0 -2.042427 -1.342174 0.431205 12 6 0 0.089586 -1.330753 0.439255 13 1 0 0.150322 -2.402034 0.519412 14 6 0 1.256514 -0.628583 0.203962 15 1 0 1.267598 0.438316 0.317064 16 1 0 2.208371 -1.108817 0.335777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072929 0.000000 3 H 1.074251 1.810859 0.000000 4 C 1.382046 2.128873 2.132886 0.000000 5 H 2.113706 3.058862 2.437474 1.076000 0.000000 6 C 2.415937 2.703983 3.382248 1.380452 2.112663 7 H 2.703901 2.549825 3.759770 2.128135 3.058539 8 H 3.382848 3.760205 4.258244 2.132039 2.437051 9 C 3.268259 3.533383 4.128322 2.787817 3.294794 10 H 3.530921 4.070976 4.225419 2.843107 2.983065 11 H 4.127568 4.226787 5.070139 3.555390 4.109732 12 C 2.786878 2.846244 3.555769 2.944972 3.626862 13 H 3.294774 2.987276 4.110587 3.628252 4.467775 14 C 2.199078 2.513615 2.597231 2.786358 3.292923 15 H 2.512782 3.175052 2.646418 2.844823 2.984164 16 H 2.597873 2.648032 2.751992 3.555834 4.109411 6 7 8 9 10 6 C 0.000000 7 H 1.072849 0.000000 8 H 1.074223 1.811146 0.000000 9 C 2.203103 2.513624 2.599261 0.000000 10 H 2.512620 3.172041 2.644292 1.072852 0.000000 11 H 2.599795 2.645986 2.752151 1.074225 1.811093 12 C 2.788367 2.844714 3.555429 1.380477 2.128203 13 H 3.296626 2.986310 4.110939 2.112718 3.058555 14 C 3.268286 3.531618 4.127253 2.415961 2.703978 15 H 3.532837 4.071089 4.225897 2.704038 2.549944 16 H 4.128736 4.226494 5.070204 3.382267 3.759831 11 12 13 14 15 11 H 0.000000 12 C 2.132059 0.000000 13 H 2.437054 1.075991 0.000000 14 C 3.382878 1.382073 2.113835 0.000000 15 H 3.760244 2.128908 3.058895 1.072935 0.000000 16 H 4.258268 2.132888 2.437559 1.074258 1.810808 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 -1.069868 -1.208215 0.253881 2 1 0 -0.896556 -1.274896 1.310618 3 1 0 -1.358284 -2.129275 -0.217797 4 6 0 -1.440375 0.000243 -0.305049 5 1 0 -1.802672 -0.000222 -1.318221 6 6 0 -1.072189 1.207720 0.253598 7 1 0 -0.895577 1.274928 1.309674 8 1 0 -1.358570 2.128969 -0.218888 9 6 0 1.071771 1.207879 -0.253450 10 1 0 0.894015 1.275113 -1.309335 11 1 0 1.358576 2.129185 0.218672 12 6 0 1.440751 0.000453 0.304843 13 1 0 1.804948 0.000113 1.317324 14 6 0 1.069826 -1.208081 -0.253715 15 1 0 0.895578 -1.274830 -1.310299 16 1 0 1.359047 -2.129083 0.217599 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617954 3.6617211 2.3292593 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17056 -11.16983 -11.16969 -11.16928 -11.15291 Alpha occ. eigenvalues -- -11.15289 -1.08952 -1.03950 -0.93999 -0.87949 Alpha occ. eigenvalues -- -0.75808 -0.74720 -0.65313 -0.63695 -0.60334 Alpha occ. eigenvalues -- -0.57889 -0.52962 -0.51250 -0.50421 -0.49615 Alpha occ. eigenvalues -- -0.47971 -0.30286 -0.30037 Alpha virt. eigenvalues -- 0.15780 0.16907 0.28181 0.28802 0.31318 Alpha virt. eigenvalues -- 0.31960 0.32722 0.32982 0.37697 0.38177 Alpha virt. eigenvalues -- 0.38745 0.38751 0.41747 0.53955 0.53999 Alpha virt. eigenvalues -- 0.58242 0.58639 0.87525 0.88087 0.88576 Alpha virt. eigenvalues -- 0.93203 0.98211 0.99663 1.06211 1.07155 Alpha virt. eigenvalues -- 1.07219 1.08343 1.11628 1.13250 1.18302 Alpha virt. eigenvalues -- 1.24286 1.30022 1.30335 1.31632 1.33886 Alpha virt. eigenvalues -- 1.34745 1.38109 1.40392 1.41084 1.43299 Alpha virt. eigenvalues -- 1.46200 1.51071 1.60780 1.64782 1.65648 Alpha virt. eigenvalues -- 1.75796 1.86314 1.97239 2.23342 2.26189 Alpha virt. eigenvalues -- 2.66171 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303801 0.396998 0.389662 0.439973 -0.040872 -0.105990 2 H 0.396998 0.469806 -0.023615 -0.051660 0.002194 0.000596 3 H 0.389662 -0.023615 0.471034 -0.046083 -0.002137 0.003066 4 C 0.439973 -0.051660 -0.046083 5.272707 0.405880 0.442624 5 H -0.040872 0.002194 -0.002137 0.405880 0.464229 -0.040933 6 C -0.105990 0.000596 0.003066 0.442624 -0.040933 5.303872 7 H 0.000575 0.001813 -0.000016 -0.051692 0.002196 0.397208 8 H 0.003061 -0.000016 -0.000058 -0.046169 -0.002139 0.389789 9 C -0.016835 0.000322 0.000124 -0.036091 0.000127 0.094502 10 H 0.000321 0.000002 -0.000005 -0.003764 0.000267 -0.011785 11 H 0.000122 -0.000005 0.000000 0.000508 -0.000007 -0.006446 12 C -0.036295 -0.003703 0.000512 -0.038375 0.000026 -0.036018 13 H 0.000136 0.000263 -0.000007 0.000025 0.000003 0.000126 14 C 0.098240 -0.011850 -0.006660 -0.036362 0.000136 -0.016835 15 H -0.011898 0.000523 -0.000243 -0.003728 0.000266 0.000322 16 H -0.006635 -0.000241 -0.000044 0.000513 -0.000007 0.000124 7 8 9 10 11 12 1 C 0.000575 0.003061 -0.016835 0.000321 0.000122 -0.036295 2 H 0.001813 -0.000016 0.000322 0.000002 -0.000005 -0.003703 3 H -0.000016 -0.000058 0.000124 -0.000005 0.000000 0.000512 4 C -0.051692 -0.046169 -0.036091 -0.003764 0.000508 -0.038375 5 H 0.002196 -0.002139 0.000127 0.000267 -0.000007 0.000026 6 C 0.397208 0.389789 0.094502 -0.011785 -0.006446 -0.036018 7 H 0.469466 -0.023597 -0.011731 0.000521 -0.000246 -0.003738 8 H -0.023597 0.470815 -0.006469 -0.000247 -0.000048 0.000507 9 C -0.011731 -0.006469 5.303861 0.397228 0.389790 0.442617 10 H 0.000521 -0.000247 0.397228 0.469519 -0.023606 -0.051693 11 H -0.000246 -0.000048 0.389790 -0.023606 0.470820 -0.046160 12 C -0.003738 0.000507 0.442617 -0.051693 -0.046160 5.272597 13 H 0.000264 -0.000007 -0.040916 0.002195 -0.002138 0.405880 14 C 0.000321 0.000123 -0.105968 0.000581 0.003060 0.439961 15 H 0.000002 -0.000005 0.000600 0.001812 -0.000016 -0.051667 16 H -0.000005 0.000000 0.003066 -0.000016 -0.000058 -0.046077 13 14 15 16 1 C 0.000136 0.098240 -0.011898 -0.006635 2 H 0.000263 -0.011850 0.000523 -0.000241 3 H -0.000007 -0.006660 -0.000243 -0.000044 4 C 0.000025 -0.036362 -0.003728 0.000513 5 H 0.000003 0.000136 0.000266 -0.000007 6 C 0.000126 -0.016835 0.000322 0.000124 7 H 0.000264 0.000321 0.000002 -0.000005 8 H -0.000007 0.000123 -0.000005 0.000000 9 C -0.040916 -0.105968 0.000600 0.003066 10 H 0.002195 0.000581 0.001812 -0.000016 11 H -0.002138 0.003060 -0.000016 -0.000058 12 C 0.405880 0.439961 -0.051667 -0.046077 13 H 0.464147 -0.040843 0.002193 -0.002137 14 C -0.040843 5.303789 0.397019 0.389661 15 H 0.002193 0.397019 0.469865 -0.023626 16 H -0.002137 0.389661 -0.023626 0.471051 Mulliken atomic charges: 1 1 C -0.414363 2 H 0.218573 3 H 0.214471 4 C -0.248306 5 H 0.210769 6 C -0.414224 7 H 0.218659 8 H 0.214462 9 C -0.414227 10 H 0.218672 11 H 0.214431 12 C -0.248375 13 H 0.210816 14 C -0.414372 15 H 0.218581 16 H 0.214433 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018681 4 C -0.037537 6 C 0.018896 9 C 0.018877 12 C -0.037559 14 C 0.018642 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.8016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0004 Z= -0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9726 YY= -35.6219 ZZ= -36.6080 XY= -0.0008 XZ= 1.9071 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2385 YY= 3.1122 ZZ= 2.1262 XY= -0.0008 XZ= 1.9071 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0181 YYY= 0.0347 ZZZ= -0.0006 XYY= 0.0002 XXY= -0.0385 XXZ= 0.0145 XZZ= -0.0054 YZZ= 0.0042 YYZ= -0.0019 XYZ= 0.0084 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -442.1388 YYYY= -307.7475 ZZZZ= -87.0892 XXXY= -0.0062 XXXZ= 13.5819 YYYX= -0.0021 YYYZ= 0.0012 ZZZX= 2.5994 ZZZY= 0.0006 XXYY= -116.4370 XXZZ= -78.7872 YYZZ= -68.7596 XXYZ= 0.0012 YYXZ= 4.1342 ZZXY= -0.0005 N-N= 2.276993509608D+02 E-N=-9.936712954743D+02 KE= 2.311156281539D+02 1|1|UNPC-CHWS-122|FOpt|RHF|3-21G|C6H10|HL1910|15-Mar-2013|0||# opt=mod redundant hf/3-21g geom=connectivity||Title Card Required||0,1|C,1.202 5582796,-0.5483442722,-1.9929898913|H,1.3246449282,-1.6078577148,-2.11 00483966|H,2.0895589787,0.0325809289,-2.1655334596|C,-0.0432872867,0.0 221346292,-2.1731954567|H,-0.1031817867,1.0936194749,-2.2513559696|C,- 1.20925565,-0.6793358114,-1.9405884784|H,-1.2207347083,-1.7463987202,- 2.05126662|H,-2.1613096071,-0.1987421266,-2.0693482308|C,-1.1551435558 ,-0.7612377928,0.2603265712|H,-1.2779043185,0.2986067809,0.3728885787| H,-2.0424271794,-1.3421739651,0.4312051576|C,0.0895862687,-1.330753425 8,0.4392551103|H,0.1503217858,-2.4020339248,0.5194124896|C,1.256514153 7,-0.6285833913,0.2039616138|H,1.2675975471,0.4383160042,0.3170635449| H,2.2083705105,-1.1088170731,0.3357771569||Version=EM64W-G09RevC.01|St ate=1-A|HF=-231.6151408|RMSD=4.040e-009|RMSF=3.280e-003|Dipole=-0.0001 395,0.0000072,0.0000921|Quadrupole=2.3089158,1.9216105,-4.2305263,0.02 57119,-0.1576417,0.1873576|PG=C01 [X(C6H10)]||@ The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 16:35:28 2013.