Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-29297.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 29298. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 9-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------------ alpha_lactose_3542 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.9268 0.1866 0.4588 C 2.4731 0.1184 0.4447 C 3.0381 0.8706 1.6793 C 2.4488 2.3052 1.7959 C 0.8911 2.2676 1.7436 C 0.2031 3.6536 1.7214 O 0.4255 -0.4024 -0.7452 O 2.9085 -1.2419 0.4568 O 4.4626 0.8925 1.6274 O 2.9621 3.1225 0.7442 O 0.4508 1.5416 0.5775 O 0.5235 4.42 2.877 C -2.6315 -2.7749 -2.2076 C -2.2868 -1.5402 -3.0726 C -1.0052 -0.8555 -2.5337 C -0.9797 -0.6269 -0.9886 C -1.5831 -1.8315 -0.187 C -2.0515 -1.5277 1.2631 O -1.6769 -3.8237 -2.367 O -2.1054 -1.9199 -4.4372 O -0.7985 0.3889 -3.2046 O -2.7539 -2.3762 -0.8325 O -2.5919 -2.6735 1.9112 H 0.6248 -0.4021 1.3192 H 2.8483 0.5795 -0.4735 H 2.7738 0.3115 2.5832 H 2.7711 2.7469 2.7428 H 0.5184 1.7535 2.6369 H -0.8819 3.5292 1.6935 H 0.497 4.2184 0.8343 H 2.4925 -1.6603 -0.3267 H 4.7429 1.3289 2.4591 H 3.9358 3.1082 0.8557 H 0.0377 5.2644 2.7653 H -3.6005 -3.1725 -2.517 H -3.1234 -0.836 -3.0324 H -0.1657 -1.5005 -2.8172 H -1.5677 0.2723 -0.778 H -0.8241 -2.6169 -0.1264 H -2.7953 -0.7292 1.2762 H -1.2399 -1.2261 1.9156 H -1.9473 -4.5181 -1.73 H -2.9234 -2.3934 -4.6967 H -0.7295 0.1712 -4.1583 H -2.6935 -2.402 2.8494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5479 estimate D2E/DX2 ! ! R2 R(1,7) 1.431 estimate D2E/DX2 ! ! R3 R(1,11) 1.4411 estimate D2E/DX2 ! ! R4 R(1,24) 1.0854 estimate D2E/DX2 ! ! R5 R(2,3) 1.5522 estimate D2E/DX2 ! ! R6 R(2,8) 1.4283 estimate D2E/DX2 ! ! R7 R(2,25) 1.0938 estimate D2E/DX2 ! ! R8 R(3,4) 1.5553 estimate D2E/DX2 ! ! R9 R(3,9) 1.4256 estimate D2E/DX2 ! ! R10 R(3,26) 1.0952 estimate D2E/DX2 ! ! R11 R(4,5) 1.559 estimate D2E/DX2 ! ! R12 R(4,10) 1.4274 estimate D2E/DX2 ! ! R13 R(4,27) 1.0934 estimate D2E/DX2 ! ! R14 R(5,6) 1.5475 estimate D2E/DX2 ! ! R15 R(5,11) 1.4425 estimate D2E/DX2 ! ! R16 R(5,28) 1.096 estimate D2E/DX2 ! ! R17 R(6,12) 1.4232 estimate D2E/DX2 ! ! R18 R(6,29) 1.0925 estimate D2E/DX2 ! ! R19 R(6,30) 1.0919 estimate D2E/DX2 ! ! R20 R(7,16) 1.4437 estimate D2E/DX2 ! ! R21 R(8,31) 0.9808 estimate D2E/DX2 ! ! R22 R(9,32) 0.9802 estimate D2E/DX2 ! ! R23 R(10,33) 0.9802 estimate D2E/DX2 ! ! R24 R(12,34) 0.9806 estimate D2E/DX2 ! ! R25 R(13,14) 1.5465 estimate D2E/DX2 ! ! R26 R(13,19) 1.4271 estimate D2E/DX2 ! ! R27 R(13,22) 1.437 estimate D2E/DX2 ! ! R28 R(13,35) 1.0921 estimate D2E/DX2 ! ! R29 R(14,15) 1.5498 estimate D2E/DX2 ! ! R30 R(14,20) 1.428 estimate D2E/DX2 ! ! R31 R(14,36) 1.0943 estimate D2E/DX2 ! ! R32 R(15,16) 1.5621 estimate D2E/DX2 ! ! R33 R(15,21) 1.4288 estimate D2E/DX2 ! ! R34 R(15,37) 1.096 estimate D2E/DX2 ! ! R35 R(16,17) 1.5677 estimate D2E/DX2 ! ! R36 R(16,38) 1.0948 estimate D2E/DX2 ! ! R37 R(17,18) 1.5539 estimate D2E/DX2 ! ! R38 R(17,22) 1.4437 estimate D2E/DX2 ! ! R39 R(17,39) 1.0939 estimate D2E/DX2 ! ! R40 R(18,23) 1.423 estimate D2E/DX2 ! ! R41 R(18,40) 1.0913 estimate D2E/DX2 ! ! R42 R(18,41) 1.0842 estimate D2E/DX2 ! ! R43 R(19,42) 0.9803 estimate D2E/DX2 ! ! R44 R(20,43) 0.9801 estimate D2E/DX2 ! ! R45 R(21,44) 0.9807 estimate D2E/DX2 ! ! R46 R(23,45) 0.982 estimate D2E/DX2 ! ! A1 A(2,1,7) 108.9143 estimate D2E/DX2 ! ! A2 A(2,1,11) 111.8485 estimate D2E/DX2 ! ! A3 A(2,1,24) 105.1462 estimate D2E/DX2 ! ! A4 A(7,1,11) 109.9135 estimate D2E/DX2 ! ! A5 A(7,1,24) 110.2575 estimate D2E/DX2 ! ! A6 A(11,1,24) 110.6581 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.5748 estimate D2E/DX2 ! ! A8 A(1,2,8) 110.2677 estimate D2E/DX2 ! ! A9 A(1,2,25) 109.3743 estimate D2E/DX2 ! ! A10 A(3,2,8) 110.1103 estimate D2E/DX2 ! ! A11 A(3,2,25) 109.7879 estimate D2E/DX2 ! ! A12 A(8,2,25) 107.6989 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.6361 estimate D2E/DX2 ! ! A14 A(2,3,9) 110.0114 estimate D2E/DX2 ! ! A15 A(2,3,26) 108.737 estimate D2E/DX2 ! ! A16 A(4,3,9) 111.5407 estimate D2E/DX2 ! ! A17 A(4,3,26) 108.5159 estimate D2E/DX2 ! ! A18 A(9,3,26) 106.2019 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.7208 estimate D2E/DX2 ! ! A20 A(3,4,10) 109.6729 estimate D2E/DX2 ! ! A21 A(3,4,27) 109.0169 estimate D2E/DX2 ! ! A22 A(5,4,10) 110.3886 estimate D2E/DX2 ! ! A23 A(5,4,27) 109.4693 estimate D2E/DX2 ! ! A24 A(10,4,27) 107.503 estimate D2E/DX2 ! ! A25 A(4,5,6) 115.0293 estimate D2E/DX2 ! ! A26 A(4,5,11) 110.1352 estimate D2E/DX2 ! ! A27 A(4,5,28) 108.8892 estimate D2E/DX2 ! ! A28 A(6,5,11) 107.6661 estimate D2E/DX2 ! ! A29 A(6,5,28) 106.2974 estimate D2E/DX2 ! ! A30 A(11,5,28) 108.6033 estimate D2E/DX2 ! ! A31 A(5,6,12) 111.7507 estimate D2E/DX2 ! ! A32 A(5,6,29) 109.8722 estimate D2E/DX2 ! ! A33 A(5,6,30) 110.8089 estimate D2E/DX2 ! ! A34 A(12,6,29) 107.7973 estimate D2E/DX2 ! ! A35 A(12,6,30) 108.6948 estimate D2E/DX2 ! ! A36 A(29,6,30) 107.7863 estimate D2E/DX2 ! ! A37 A(1,7,16) 123.1493 estimate D2E/DX2 ! ! A38 A(2,8,31) 105.6767 estimate D2E/DX2 ! ! A39 A(3,9,32) 105.1707 estimate D2E/DX2 ! ! A40 A(4,10,33) 105.3705 estimate D2E/DX2 ! ! A41 A(1,11,5) 116.0404 estimate D2E/DX2 ! ! A42 A(6,12,34) 105.0525 estimate D2E/DX2 ! ! A43 A(14,13,19) 112.0358 estimate D2E/DX2 ! ! A44 A(14,13,22) 109.4342 estimate D2E/DX2 ! ! A45 A(14,13,35) 109.2668 estimate D2E/DX2 ! ! A46 A(19,13,22) 111.5783 estimate D2E/DX2 ! ! A47 A(19,13,35) 107.1151 estimate D2E/DX2 ! ! A48 A(22,13,35) 107.2497 estimate D2E/DX2 ! ! A49 A(13,14,15) 110.0337 estimate D2E/DX2 ! ! A50 A(13,14,20) 110.5197 estimate D2E/DX2 ! ! A51 A(13,14,36) 108.835 estimate D2E/DX2 ! ! A52 A(15,14,20) 110.1646 estimate D2E/DX2 ! ! A53 A(15,14,36) 109.5816 estimate D2E/DX2 ! ! A54 A(20,14,36) 107.6582 estimate D2E/DX2 ! ! A55 A(14,15,16) 114.967 estimate D2E/DX2 ! ! A56 A(14,15,21) 109.9474 estimate D2E/DX2 ! ! A57 A(14,15,37) 106.4683 estimate D2E/DX2 ! ! A58 A(16,15,21) 109.5501 estimate D2E/DX2 ! ! A59 A(16,15,37) 109.2368 estimate D2E/DX2 ! ! A60 A(21,15,37) 106.2779 estimate D2E/DX2 ! ! A61 A(7,16,15) 101.8531 estimate D2E/DX2 ! ! A62 A(7,16,17) 114.0738 estimate D2E/DX2 ! ! A63 A(7,16,38) 111.2601 estimate D2E/DX2 ! ! A64 A(15,16,17) 112.7691 estimate D2E/DX2 ! ! A65 A(15,16,38) 107.5588 estimate D2E/DX2 ! ! A66 A(17,16,38) 109.0269 estimate D2E/DX2 ! ! A67 A(16,17,18) 116.2935 estimate D2E/DX2 ! ! A68 A(16,17,22) 111.9277 estimate D2E/DX2 ! ! A69 A(16,17,39) 108.2374 estimate D2E/DX2 ! ! A70 A(18,17,22) 104.2747 estimate D2E/DX2 ! ! A71 A(18,17,39) 107.3275 estimate D2E/DX2 ! ! A72 A(22,17,39) 108.4563 estimate D2E/DX2 ! ! A73 A(17,18,23) 112.4628 estimate D2E/DX2 ! ! A74 A(17,18,40) 111.0819 estimate D2E/DX2 ! ! A75 A(17,18,41) 112.9786 estimate D2E/DX2 ! ! A76 A(23,18,40) 108.9565 estimate D2E/DX2 ! ! A77 A(23,18,41) 103.543 estimate D2E/DX2 ! ! A78 A(40,18,41) 107.4239 estimate D2E/DX2 ! ! A79 A(13,19,42) 105.2767 estimate D2E/DX2 ! ! A80 A(14,20,43) 105.9882 estimate D2E/DX2 ! ! A81 A(15,21,44) 105.872 estimate D2E/DX2 ! ! A82 A(13,22,17) 117.6124 estimate D2E/DX2 ! ! A83 A(18,23,45) 104.5848 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 174.7431 estimate D2E/DX2 ! ! D2 D(7,1,2,8) -63.9037 estimate D2E/DX2 ! ! D3 D(7,1,2,25) 54.3509 estimate D2E/DX2 ! ! D4 D(11,1,2,3) 53.0551 estimate D2E/DX2 ! ! D5 D(11,1,2,8) 174.4083 estimate D2E/DX2 ! ! D6 D(11,1,2,25) -67.3371 estimate D2E/DX2 ! ! D7 D(24,1,2,3) -67.0975 estimate D2E/DX2 ! ! D8 D(24,1,2,8) 54.2557 estimate D2E/DX2 ! ! D9 D(24,1,2,25) 172.5103 estimate D2E/DX2 ! ! D10 D(2,1,7,16) 173.3511 estimate D2E/DX2 ! ! D11 D(11,1,7,16) -63.7919 estimate D2E/DX2 ! ! D12 D(24,1,7,16) 58.4615 estimate D2E/DX2 ! ! D13 D(2,1,11,5) -58.2554 estimate D2E/DX2 ! ! D14 D(7,1,11,5) -179.3665 estimate D2E/DX2 ! ! D15 D(24,1,11,5) 58.6181 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -51.6536 estimate D2E/DX2 ! ! D17 D(1,2,3,9) -176.0444 estimate D2E/DX2 ! ! D18 D(1,2,3,26) 68.0362 estimate D2E/DX2 ! ! D19 D(8,2,3,4) -173.1017 estimate D2E/DX2 ! ! D20 D(8,2,3,9) 62.5076 estimate D2E/DX2 ! ! D21 D(8,2,3,26) -53.4118 estimate D2E/DX2 ! ! D22 D(25,2,3,4) 68.4865 estimate D2E/DX2 ! ! D23 D(25,2,3,9) -55.9042 estimate D2E/DX2 ! ! D24 D(25,2,3,26) -171.8236 estimate D2E/DX2 ! ! D25 D(1,2,8,31) 57.0508 estimate D2E/DX2 ! ! D26 D(3,2,8,31) 178.0849 estimate D2E/DX2 ! ! D27 D(25,2,8,31) -62.2271 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 52.2295 estimate D2E/DX2 ! ! D29 D(2,3,4,10) -69.8308 estimate D2E/DX2 ! ! D30 D(2,3,4,27) 172.7137 estimate D2E/DX2 ! ! D31 D(9,3,4,5) 175.7587 estimate D2E/DX2 ! ! D32 D(9,3,4,10) 53.6984 estimate D2E/DX2 ! ! D33 D(9,3,4,27) -63.7571 estimate D2E/DX2 ! ! D34 D(26,3,4,5) -67.5908 estimate D2E/DX2 ! ! D35 D(26,3,4,10) 170.349 estimate D2E/DX2 ! ! D36 D(26,3,4,27) 52.8935 estimate D2E/DX2 ! ! D37 D(2,3,9,32) -176.5281 estimate D2E/DX2 ! ! D38 D(4,3,9,32) 59.026 estimate D2E/DX2 ! ! D39 D(26,3,9,32) -59.0231 estimate D2E/DX2 ! ! D40 D(3,4,5,6) -174.6601 estimate D2E/DX2 ! ! D41 D(3,4,5,11) -52.795 estimate D2E/DX2 ! ! D42 D(3,4,5,28) 66.1896 estimate D2E/DX2 ! ! D43 D(10,4,5,6) -53.0198 estimate D2E/DX2 ! ! D44 D(10,4,5,11) 68.8452 estimate D2E/DX2 ! ! D45 D(10,4,5,28) -172.1702 estimate D2E/DX2 ! ! D46 D(27,4,5,6) 65.1254 estimate D2E/DX2 ! ! D47 D(27,4,5,11) -173.0096 estimate D2E/DX2 ! ! D48 D(27,4,5,28) -54.025 estimate D2E/DX2 ! ! D49 D(3,4,10,33) -58.784 estimate D2E/DX2 ! ! D50 D(5,4,10,33) 178.9576 estimate D2E/DX2 ! ! D51 D(27,4,10,33) 59.6139 estimate D2E/DX2 ! ! D52 D(4,5,6,12) -59.9092 estimate D2E/DX2 ! ! D53 D(4,5,6,29) -179.5211 estimate D2E/DX2 ! ! D54 D(4,5,6,30) 61.4769 estimate D2E/DX2 ! ! D55 D(11,5,6,12) 176.9 estimate D2E/DX2 ! ! D56 D(11,5,6,29) 57.2881 estimate D2E/DX2 ! ! D57 D(11,5,6,30) -61.7139 estimate D2E/DX2 ! ! D58 D(28,5,6,12) 60.6725 estimate D2E/DX2 ! ! D59 D(28,5,6,29) -58.9394 estimate D2E/DX2 ! ! D60 D(28,5,6,30) -177.9414 estimate D2E/DX2 ! ! D61 D(4,5,11,1) 57.3019 estimate D2E/DX2 ! ! D62 D(6,5,11,1) -176.5626 estimate D2E/DX2 ! ! D63 D(28,5,11,1) -61.8572 estimate D2E/DX2 ! ! D64 D(5,6,12,34) -179.6298 estimate D2E/DX2 ! ! D65 D(29,6,12,34) -58.8027 estimate D2E/DX2 ! ! D66 D(30,6,12,34) 57.7688 estimate D2E/DX2 ! ! D67 D(1,7,16,15) 163.5396 estimate D2E/DX2 ! ! D68 D(1,7,16,17) -74.6648 estimate D2E/DX2 ! ! D69 D(1,7,16,38) 49.1822 estimate D2E/DX2 ! ! D70 D(19,13,14,15) -68.5715 estimate D2E/DX2 ! ! D71 D(19,13,14,20) 53.3159 estimate D2E/DX2 ! ! D72 D(19,13,14,36) 171.3425 estimate D2E/DX2 ! ! D73 D(22,13,14,15) 55.7291 estimate D2E/DX2 ! ! D74 D(22,13,14,20) 177.6165 estimate D2E/DX2 ! ! D75 D(22,13,14,36) -64.3569 estimate D2E/DX2 ! ! D76 D(35,13,14,15) 172.8866 estimate D2E/DX2 ! ! D77 D(35,13,14,20) -65.2259 estimate D2E/DX2 ! ! D78 D(35,13,14,36) 52.8007 estimate D2E/DX2 ! ! D79 D(14,13,19,42) 175.6327 estimate D2E/DX2 ! ! D80 D(22,13,19,42) 52.5346 estimate D2E/DX2 ! ! D81 D(35,13,19,42) -64.5589 estimate D2E/DX2 ! ! D82 D(14,13,22,17) -62.4781 estimate D2E/DX2 ! ! D83 D(19,13,22,17) 62.0895 estimate D2E/DX2 ! ! D84 D(35,13,22,17) 179.1014 estimate D2E/DX2 ! ! D85 D(13,14,15,16) -47.3199 estimate D2E/DX2 ! ! D86 D(13,14,15,21) -171.4911 estimate D2E/DX2 ! ! D87 D(13,14,15,37) 73.7861 estimate D2E/DX2 ! ! D88 D(20,14,15,16) -169.4181 estimate D2E/DX2 ! ! D89 D(20,14,15,21) 66.4107 estimate D2E/DX2 ! ! D90 D(20,14,15,37) -48.3121 estimate D2E/DX2 ! ! D91 D(36,14,15,16) 72.313 estimate D2E/DX2 ! ! D92 D(36,14,15,21) -51.8582 estimate D2E/DX2 ! ! D93 D(36,14,15,37) -166.581 estimate D2E/DX2 ! ! D94 D(13,14,20,43) 54.7054 estimate D2E/DX2 ! ! D95 D(15,14,20,43) 176.5158 estimate D2E/DX2 ! ! D96 D(36,14,20,43) -64.0392 estimate D2E/DX2 ! ! D97 D(14,15,16,7) 162.3714 estimate D2E/DX2 ! ! D98 D(14,15,16,17) 39.6798 estimate D2E/DX2 ! ! D99 D(14,15,16,38) -80.5624 estimate D2E/DX2 ! ! D100 D(21,15,16,7) -73.2481 estimate D2E/DX2 ! ! D101 D(21,15,16,17) 164.0603 estimate D2E/DX2 ! ! D102 D(21,15,16,38) 43.8181 estimate D2E/DX2 ! ! D103 D(37,15,16,7) 42.7889 estimate D2E/DX2 ! ! D104 D(37,15,16,17) -79.9027 estimate D2E/DX2 ! ! D105 D(37,15,16,38) 159.8551 estimate D2E/DX2 ! ! D106 D(14,15,21,44) -58.5786 estimate D2E/DX2 ! ! D107 D(16,15,21,44) 174.1648 estimate D2E/DX2 ! ! D108 D(37,15,21,44) 56.2653 estimate D2E/DX2 ! ! D109 D(7,16,17,18) 84.741 estimate D2E/DX2 ! ! D110 D(7,16,17,22) -155.5646 estimate D2E/DX2 ! ! D111 D(7,16,17,39) -36.0948 estimate D2E/DX2 ! ! D112 D(15,16,17,18) -159.6958 estimate D2E/DX2 ! ! D113 D(15,16,17,22) -40.0013 estimate D2E/DX2 ! ! D114 D(15,16,17,39) 79.4685 estimate D2E/DX2 ! ! D115 D(38,16,17,18) -40.3004 estimate D2E/DX2 ! ! D116 D(38,16,17,22) 79.394 estimate D2E/DX2 ! ! D117 D(38,16,17,39) -161.1362 estimate D2E/DX2 ! ! D118 D(16,17,18,23) 179.6263 estimate D2E/DX2 ! ! D119 D(16,17,18,40) 57.2061 estimate D2E/DX2 ! ! D120 D(16,17,18,41) -63.5941 estimate D2E/DX2 ! ! D121 D(22,17,18,23) 55.8804 estimate D2E/DX2 ! ! D122 D(22,17,18,40) -66.5398 estimate D2E/DX2 ! ! D123 D(22,17,18,41) 172.6599 estimate D2E/DX2 ! ! D124 D(39,17,18,23) -59.0537 estimate D2E/DX2 ! ! D125 D(39,17,18,40) 178.5261 estimate D2E/DX2 ! ! D126 D(39,17,18,41) 57.7259 estimate D2E/DX2 ! ! D127 D(16,17,22,13) 54.1014 estimate D2E/DX2 ! ! D128 D(18,17,22,13) -179.3753 estimate D2E/DX2 ! ! D129 D(39,17,22,13) -65.2396 estimate D2E/DX2 ! ! D130 D(17,18,23,45) 169.9641 estimate D2E/DX2 ! ! D131 D(40,18,23,45) -66.4239 estimate D2E/DX2 ! ! D132 D(41,18,23,45) 47.6805 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 270 maximum allowed number of steps= 270. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547867 0.000000 3 C 2.532798 1.552181 0.000000 4 C 2.931345 2.570686 1.555297 0.000000 5 C 2.445924 2.967983 2.562294 1.559031 0.000000 6 C 3.760052 4.390957 3.972919 2.620477 1.547525 7 O 1.431027 2.424822 3.784760 4.228715 3.679648 8 O 2.442898 1.428333 2.444168 3.819219 4.247628 9 O 3.790225 2.440516 1.425613 2.465665 3.828840 10 O 3.583770 3.058339 2.439517 1.427420 2.453303 11 O 1.441073 2.476455 2.891077 2.461623 1.442473 12 O 4.892036 5.312324 4.511756 3.057440 2.460193 13 C 5.342440 6.439163 7.780876 8.224651 7.310780 14 C 5.077386 6.146462 7.533065 7.804825 6.913333 15 C 3.711287 4.681658 6.089094 6.376957 5.625389 16 C 2.528140 3.812040 5.050041 5.301440 4.398061 17 C 3.284720 4.544658 5.669207 6.107405 5.162509 18 C 3.529305 4.883792 5.641728 5.935293 4.826394 19 O 5.553999 6.377171 7.787183 8.480245 7.784317 20 O 6.132079 6.996447 8.464872 8.800213 8.044654 21 O 4.054391 4.908557 6.229287 6.262760 5.555983 22 O 4.667221 5.930919 7.099163 7.476101 6.441055 23 O 4.761396 5.966536 6.656675 7.085859 6.047632 24 H 1.085385 2.109949 2.751991 3.299044 2.716308 25 H 2.171570 1.093837 2.180668 2.878857 3.405267 26 H 2.817816 2.168154 1.095209 2.168019 2.841798 27 H 3.895284 3.504152 2.173206 1.093433 2.182322 28 H 2.714053 3.361569 2.836441 2.176717 1.095988 29 H 3.996105 4.944601 4.736534 3.549961 2.176620 30 H 4.071995 4.568015 4.287071 2.897332 2.188096 31 H 2.545480 1.938868 3.275236 4.498059 4.720066 32 H 4.457428 3.267279 1.929889 2.579901 4.028581 33 H 4.212761 3.353702 2.547751 1.933896 3.281032 34 H 5.647521 6.147981 5.430219 3.938274 3.279173 35 H 6.374589 7.516003 8.833267 9.230403 8.241473 36 H 5.444108 6.657471 7.942083 8.014302 6.968409 37 H 3.843441 4.497121 6.008740 6.526841 6.009684 38 H 2.785597 4.224541 5.254491 5.185549 4.047887 39 H 3.356743 4.321984 5.508157 6.215640 5.504285 40 H 3.919293 5.400542 6.062211 6.080975 4.773764 41 H 2.968598 4.213976 4.770039 5.107927 4.095935 42 H 5.931737 6.765086 8.094172 8.849581 8.134380 43 H 6.932505 7.865453 9.319150 9.648380 8.817755 44 H 4.905220 5.607766 6.982947 7.078704 6.469441 45 H 5.051969 6.231272 6.703006 7.050592 5.989768 6 7 8 9 10 6 C 0.000000 7 O 4.752338 0.000000 8 O 5.734485 2.883549 0.000000 9 O 5.076992 4.858413 2.888113 0.000000 10 O 2.974738 4.591032 4.374181 2.829212 0.000000 11 O 2.414623 2.351449 3.715203 4.197399 2.972148 12 O 1.423178 6.032038 6.603234 5.433348 3.489858 13 C 8.049696 4.136740 6.335670 8.859080 8.647590 14 C 7.493837 3.750727 6.287829 8.576854 7.991225 15 C 6.316474 2.334724 4.940591 7.089929 6.504505 16 C 5.202480 1.443687 4.193508 6.226609 5.709499 17 C 6.076086 2.527526 4.575650 6.874788 6.787348 18 C 5.669138 3.381582 5.033230 6.958705 6.857828 19 O 8.726937 4.330775 5.972054 8.711557 8.913449 20 O 8.620988 4.726428 7.039184 9.371638 8.829058 21 O 5.993909 2.858842 5.459598 7.161076 6.099812 22 O 7.185036 3.743273 5.917069 8.295383 8.086677 23 O 6.919555 4.617257 5.866784 7.909669 8.111869 24 H 4.097353 2.073998 2.581527 4.061980 4.268068 25 H 4.611373 2.628290 2.046113 2.667904 2.821807 26 H 4.303583 4.135506 2.636811 2.025626 3.364387 27 H 2.908606 5.252245 4.599478 2.746650 2.042537 28 H 2.132589 4.011874 4.408836 4.161385 3.380554 29 H 1.092465 4.807705 6.217713 5.959886 3.980315 30 H 1.091935 4.883823 5.981030 5.236086 2.699228 31 H 6.137882 2.455594 0.980809 3.770489 4.923670 32 H 5.153466 5.648441 3.739417 0.980172 3.054363 33 H 3.870394 5.216263 4.487520 2.404655 0.980168 34 H 1.926593 6.677321 7.476804 6.323612 4.150265 35 H 8.889716 5.198212 7.412003 9.935485 9.660754 36 H 7.336261 4.244288 6.980193 9.069115 8.183260 37 H 6.877474 2.418372 4.498517 6.848509 6.621090 38 H 4.562447 2.104553 4.884045 6.521895 5.564155 39 H 6.617301 2.616949 4.020330 6.583381 6.930654 40 H 5.328934 3.816596 5.785120 7.445157 6.947393 41 H 5.092292 3.245288 4.397450 6.090159 6.159489 42 H 9.127599 4.851700 6.252549 9.035128 9.412898 43 H 9.355919 5.549195 7.867374 10.263741 9.729731 44 H 6.896936 3.648602 6.044092 7.807208 6.809742 45 H 6.806832 5.162142 6.201030 7.972251 8.181551 11 12 13 14 15 11 O 0.000000 12 O 3.684857 0.000000 13 C 5.990787 9.358086 0.000000 14 C 5.505922 8.878035 1.546456 0.000000 15 C 4.188746 7.709961 2.536787 1.549750 0.000000 16 C 3.033380 6.532509 2.971247 2.624059 1.562127 17 C 4.012358 7.273728 2.464137 2.984416 2.606443 18 C 4.018974 6.679104 3.733318 4.342098 3.995283 19 O 6.479478 10.014983 1.427113 2.466621 3.047816 20 O 6.607825 10.030103 2.445184 1.428010 2.442683 21 O 4.146534 7.415073 3.789925 2.440059 1.428763 22 O 5.254271 8.407739 1.436956 2.436211 2.874815 23 O 5.366922 7.807447 4.120238 5.120129 5.057655 24 H 2.087670 5.068496 5.354623 5.390788 4.208005 25 H 2.788950 5.601784 6.654871 6.133327 4.599251 26 H 3.306404 4.693606 7.854610 7.811948 6.467256 27 H 3.394859 2.805170 9.175229 8.819323 7.421535 28 H 2.071376 2.677293 7.341489 7.163518 5.988601 29 H 2.640473 2.041898 7.617175 7.098470 6.091799 30 H 2.689487 2.052795 8.242992 7.494991 6.272519 31 H 3.903624 7.149175 5.570951 5.513266 4.213367 32 H 4.691245 5.247178 9.643705 9.394047 7.920878 33 H 3.831038 4.177351 9.334029 8.704017 7.184179 34 H 4.337783 0.980556 9.822663 9.262125 8.162121 35 H 6.943465 10.185709 1.092142 2.167695 3.479131 36 H 5.608856 8.708985 2.163699 1.094264 2.176202 37 H 4.599830 8.243254 2.841809 2.136790 1.095973 38 H 2.742781 5.910631 3.529994 3.011221 2.161208 39 H 4.406128 7.768809 2.760988 3.461050 2.988381 40 H 4.022671 6.331766 4.043338 4.452904 4.211383 41 H 3.508439 5.992688 4.619103 5.106545 4.470872 42 H 6.913422 10.354658 1.932609 3.284163 3.866280 43 H 7.395041 10.754742 2.535028 1.941883 3.274629 44 H 5.069409 8.313709 4.012772 2.555938 1.941507 45 H 5.531739 7.542515 5.071109 5.998182 5.849768 16 17 18 19 20 16 C 0.000000 17 C 1.567710 0.000000 18 C 2.651480 1.553861 0.000000 19 O 3.550437 2.954667 4.311562 0.000000 20 O 3.851219 4.283084 5.714031 2.844960 0.000000 21 O 2.444451 3.827752 5.020329 4.383966 2.925380 22 O 2.496438 1.443655 2.367458 2.368518 3.690884 23 O 3.898282 2.475699 1.422998 4.523625 6.411457 24 H 2.819733 3.030948 2.903912 5.531116 6.549340 25 H 4.046519 5.052951 5.609288 6.591733 6.818875 26 H 5.265654 5.590084 5.329994 7.836650 8.835822 27 H 6.274900 6.964520 6.612049 9.437560 9.854526 28 H 4.588557 5.024235 4.388392 7.807914 8.391727 29 H 4.947362 5.724078 5.208209 8.437110 8.293077 30 H 5.383358 6.478515 6.300507 8.924659 8.499407 31 H 3.682689 4.081586 4.815909 5.121232 6.172867 32 H 6.961317 7.550381 7.466890 9.542241 10.247579 33 H 6.443179 7.479714 7.583225 9.483640 9.475900 34 H 7.059340 7.854608 7.263194 10.577047 10.396300 35 H 3.960389 3.361113 4.403853 2.036369 2.737060 36 H 2.969224 3.385239 4.480931 3.385479 2.045636 37 H 2.183930 3.006083 4.495089 2.807786 2.561783 38 H 1.094832 2.185290 2.764082 4.394777 4.299373 39 H 2.174328 1.093895 2.150251 2.684012 4.550883 40 H 2.904512 2.196690 1.091335 4.909140 5.876791 41 H 2.976764 2.214774 1.084165 5.027838 6.448916 42 H 4.077666 3.119505 4.232257 0.980345 3.755605 43 H 4.544062 4.738093 6.085135 3.004500 0.980136 44 H 3.278195 4.528870 5.833140 4.479459 2.518648 45 H 4.562711 3.283014 1.921695 5.501412 7.326174 21 22 23 24 25 21 O 0.000000 22 O 4.134758 0.000000 23 O 6.226234 2.764511 0.000000 24 H 4.807934 4.465702 3.982070 0.000000 25 H 4.560086 6.344264 6.772339 3.020143 0.000000 26 H 6.801908 7.031800 6.176775 2.593284 3.069330 27 H 7.326239 8.339937 7.670337 4.068100 3.879197 28 H 6.141619 6.308653 5.458840 2.528689 4.059717 29 H 5.818919 6.690202 6.437778 4.226744 5.225994 30 H 5.714552 7.538920 7.628847 4.647632 4.525544 31 H 4.828272 5.319122 5.646760 2.789329 2.272630 32 H 7.979236 8.986902 8.373690 4.610258 3.570890 33 H 6.803986 8.813668 8.783678 4.847655 3.056755 34 H 7.753028 8.894715 8.405625 5.877509 6.351188 35 H 4.583401 2.046550 4.568942 6.343872 7.735659 36 H 2.633475 2.710776 5.300762 5.759661 6.649271 37 H 2.029864 3.377079 5.442439 4.352146 4.347818 38 H 2.548264 2.902515 4.118072 3.108073 4.437133 39 H 4.302418 2.068971 2.698172 3.015694 4.880981 40 H 5.031394 2.675993 2.055456 3.435975 6.051807 41 H 5.386976 3.341703 1.980629 2.124094 5.067679 42 H 5.250984 2.458423 4.132360 5.731908 7.110703 43 H 3.805622 3.867954 6.622136 7.262648 7.745068 44 H 0.980662 4.652783 6.956988 5.671491 5.152195 45 H 6.930445 3.682486 0.981964 4.165600 7.116358 26 27 28 29 30 26 H 0.000000 27 H 2.440625 0.000000 28 H 2.677513 2.464288 0.000000 29 H 4.950687 3.880391 2.450297 0.000000 30 H 4.848333 3.313490 3.053777 1.764819 0.000000 31 H 3.526279 5.377998 4.932953 6.511428 6.315778 32 H 2.219878 2.445241 4.249506 6.088172 5.386729 33 H 3.486550 2.246822 4.084912 4.908094 3.613634 34 H 5.661327 3.716152 3.545981 2.237261 2.243621 35 H 8.875922 10.163763 8.233681 8.368505 9.090991 36 H 8.223666 8.996401 7.218669 6.812740 7.321586 37 H 6.410018 7.588070 6.387779 6.793912 6.817510 38 H 5.490703 6.111044 4.267002 4.145604 4.736476 39 H 5.372368 7.065983 5.342147 6.410142 7.027772 40 H 5.814308 6.724507 4.358430 4.687132 5.959300 41 H 4.349677 5.705884 3.534106 4.773926 5.816237 42 H 8.013583 9.749331 8.030097 8.809907 9.427442 43 H 9.631797 10.686261 9.100794 8.948719 9.273996 44 H 7.598725 8.155588 7.087713 6.748552 6.542949 45 H 6.109445 7.508954 5.256390 6.308497 7.620342 31 32 33 34 35 31 H 0.000000 32 H 4.664794 0.000000 33 H 5.120525 2.527491 0.000000 34 H 7.971071 6.141728 4.846747 0.000000 35 H 6.648971 10.706843 10.373915 10.598135 0.000000 36 H 6.287974 9.834736 8.972533 8.990037 2.439773 37 H 3.646115 7.742041 7.180015 8.773229 3.831913 38 H 4.519274 7.170697 6.403110 6.328771 4.361541 39 H 3.457606 7.296961 7.509856 8.439166 3.705679 40 H 5.603308 7.903131 7.759521 6.794597 4.583277 41 H 4.375757 6.528194 6.833551 6.669396 5.385986 42 H 5.463341 9.823174 9.972821 10.947386 2.272241 43 H 6.997593 11.128034 10.399297 11.094659 2.411753 44 H 5.330744 8.664722 7.451925 8.629341 4.702854 45 H 6.126363 8.328985 8.847868 8.138809 5.496778 36 37 38 39 40 36 H 0.000000 37 H 3.039056 0.000000 38 H 2.954801 3.044135 0.000000 39 H 4.111353 2.986678 3.053686 0.000000 40 H 4.322394 4.926015 2.594175 3.068604 0.000000 41 H 5.308715 4.860926 3.099699 2.505390 1.753571 42 H 4.078887 3.669061 4.898809 2.729042 4.910408 43 H 2.288097 3.454664 4.929512 5.034348 6.201734 44 H 2.830700 2.216078 3.484140 4.902924 5.883200 45 H 6.101864 6.269994 4.645141 3.520827 2.298604 41 42 43 44 45 41 H 0.000000 42 H 4.962668 0.000000 43 H 6.922375 3.777358 0.000000 44 H 6.253416 5.419337 3.417637 0.000000 45 H 2.089899 5.099568 7.549606 7.719230 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976948 -0.180366 -0.430509 2 6 0 -1.835356 -1.284388 -1.093960 3 6 0 -3.273578 -0.751713 -1.332795 4 6 0 -3.881605 -0.141714 -0.037747 5 6 0 -2.916281 0.915153 0.580121 6 6 0 -3.364365 1.492864 1.944051 7 8 0 0.306364 -0.723462 -0.104940 8 8 0 -1.249710 -1.689357 -2.332166 9 8 0 -4.097067 -1.789572 -1.859186 10 8 0 -4.149142 -1.181102 0.903330 11 8 0 -1.603005 0.345085 0.756354 12 8 0 -4.626971 2.143116 1.852206 13 6 0 4.335496 0.210242 -0.021817 14 6 0 3.810465 -0.545855 1.220836 15 6 0 2.352756 -1.014025 0.980780 16 6 0 1.397284 0.076467 0.399280 17 6 0 2.088248 0.972330 -0.685946 18 6 0 1.425067 2.349429 -0.965720 19 8 0 4.510682 -0.656828 -1.141705 20 8 0 4.645341 -1.666510 1.514646 21 8 0 1.802478 -1.535209 2.191947 22 8 0 3.448705 1.298262 -0.329483 23 8 0 2.121674 3.097224 -1.955904 24 1 0 -0.877150 0.593213 -1.185277 25 1 0 -1.868783 -2.160331 -0.439678 26 1 0 -3.236834 0.028351 -2.100670 27 1 0 -4.835208 0.334378 -0.281824 28 1 0 -2.838436 1.767596 -0.104328 29 1 0 -2.635188 2.227311 2.293860 30 1 0 -3.430723 0.704264 2.696400 31 1 0 -0.339990 -1.982324 -2.111788 32 1 0 -4.963198 -1.365630 -2.034764 33 1 0 -4.769703 -1.789090 0.449477 34 1 0 -4.810108 2.472713 2.757367 35 1 0 5.312173 0.642864 0.205592 36 1 0 3.842265 0.126913 2.083266 37 1 0 2.408029 -1.855891 0.281235 38 1 0 1.073555 0.709796 1.231596 39 1 0 2.100557 0.418954 -1.629466 40 1 0 1.357602 2.945147 -0.053809 41 1 0 0.423442 2.262226 -1.371373 42 1 0 4.773171 -0.071475 -1.883014 43 1 0 5.554852 -1.310953 1.598523 44 1 0 2.390194 -2.273992 2.457442 45 1 0 1.527587 3.852250 -2.159005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3843379 0.1271426 0.1244940 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2250.1144121230 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.82649851 A.U. after 14 cycles Convg = 0.2782D-08 -V/T = 2.0091 S**2 = 0.0000 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16787 -19.16075 -19.15909 -19.15859 -19.15806 Alpha occ. eigenvalues -- -19.15780 -19.14895 -19.14606 -19.14354 -19.14007 Alpha occ. eigenvalues -- -19.13735 -10.29305 -10.29240 -10.25588 -10.25338 Alpha occ. eigenvalues -- -10.25198 -10.24504 -10.24422 -10.24356 -10.24144 Alpha occ. eigenvalues -- -10.24015 -10.23674 -10.23394 -1.06777 -1.06255 Alpha occ. eigenvalues -- -1.03770 -1.03036 -1.02298 -1.01980 -1.01474 Alpha occ. eigenvalues -- -1.00934 -1.00372 -0.99910 -0.99715 -0.79230 Alpha occ. eigenvalues -- -0.77391 -0.76798 -0.75641 -0.70009 -0.67731 Alpha occ. eigenvalues -- -0.65517 -0.62728 -0.61564 -0.60632 -0.57629 Alpha occ. eigenvalues -- -0.57438 -0.53923 -0.53453 -0.53074 -0.52741 Alpha occ. eigenvalues -- -0.52194 -0.51193 -0.50940 -0.49896 -0.49488 Alpha occ. eigenvalues -- -0.49101 -0.48020 -0.46481 -0.45501 -0.44787 Alpha occ. eigenvalues -- -0.44305 -0.43664 -0.42623 -0.42164 -0.41221 Alpha occ. eigenvalues -- -0.41078 -0.40534 -0.39491 -0.38883 -0.38621 Alpha occ. eigenvalues -- -0.37267 -0.36929 -0.35357 -0.35068 -0.34349 Alpha occ. eigenvalues -- -0.33615 -0.32841 -0.32019 -0.31576 -0.31236 Alpha occ. eigenvalues -- -0.30243 -0.28953 -0.28817 -0.28149 -0.27553 Alpha occ. eigenvalues -- -0.26926 -0.26787 -0.26556 -0.26316 -0.25314 Alpha occ. eigenvalues -- -0.24548 Alpha virt. eigenvalues -- 0.04430 0.04785 0.05632 0.05788 0.07354 Alpha virt. eigenvalues -- 0.07552 0.08199 0.09400 0.10392 0.10523 Alpha virt. eigenvalues -- 0.11848 0.12467 0.13444 0.13535 0.13713 Alpha virt. eigenvalues -- 0.14146 0.15327 0.16085 0.16306 0.16898 Alpha virt. eigenvalues -- 0.17148 0.17717 0.18123 0.18576 0.18857 Alpha virt. eigenvalues -- 0.18987 0.19344 0.20117 0.20716 0.21666 Alpha virt. eigenvalues -- 0.22470 0.23198 0.23792 0.24411 0.25186 Alpha virt. eigenvalues -- 0.25308 0.26264 0.26610 0.27574 0.27913 Alpha virt. eigenvalues -- 0.29267 0.29952 0.30325 0.31504 0.33948 Alpha virt. eigenvalues -- 0.34526 0.49911 0.50759 0.52282 0.52564 Alpha virt. eigenvalues -- 0.53987 0.55048 0.55770 0.56296 0.56955 Alpha virt. eigenvalues -- 0.57042 0.57973 0.58873 0.59222 0.59318 Alpha virt. eigenvalues -- 0.60183 0.61031 0.61099 0.62779 0.62965 Alpha virt. eigenvalues -- 0.65642 0.66006 0.67377 0.68379 0.69396 Alpha virt. eigenvalues -- 0.69985 0.70600 0.71406 0.72085 0.73160 Alpha virt. eigenvalues -- 0.74206 0.75578 0.76152 0.77249 0.78471 Alpha virt. eigenvalues -- 0.79172 0.79466 0.79797 0.80754 0.81657 Alpha virt. eigenvalues -- 0.82293 0.82488 0.83365 0.84195 0.84972 Alpha virt. eigenvalues -- 0.85519 0.86051 0.87001 0.87259 0.88338 Alpha virt. eigenvalues -- 0.89118 0.89490 0.90171 0.90661 0.91065 Alpha virt. eigenvalues -- 0.92093 0.92889 0.94247 0.94298 0.95932 Alpha virt. eigenvalues -- 0.96389 0.96926 0.97628 0.97861 0.98883 Alpha virt. eigenvalues -- 0.99241 1.00209 1.01954 1.02332 1.03138 Alpha virt. eigenvalues -- 1.03867 1.04998 1.06100 1.06549 1.07672 Alpha virt. eigenvalues -- 1.09035 1.09376 1.12191 1.12565 1.14937 Alpha virt. eigenvalues -- 1.15811 1.16669 1.17509 1.18798 1.19997 Alpha virt. eigenvalues -- 1.22151 1.22723 1.23642 1.25037 1.25914 Alpha virt. eigenvalues -- 1.26257 1.27422 1.28179 1.28793 1.31351 Alpha virt. eigenvalues -- 1.32666 1.33667 1.34661 1.35877 1.36746 Alpha virt. eigenvalues -- 1.38285 1.38809 1.41210 1.42841 1.44370 Alpha virt. eigenvalues -- 1.45395 1.49622 1.50040 1.52076 1.53188 Alpha virt. eigenvalues -- 1.55542 1.57022 1.59532 1.61069 1.61208 Alpha virt. eigenvalues -- 1.61870 1.63233 1.64011 1.65115 1.66186 Alpha virt. eigenvalues -- 1.66986 1.67324 1.68713 1.69325 1.71226 Alpha virt. eigenvalues -- 1.72192 1.72369 1.73720 1.75127 1.75600 Alpha virt. eigenvalues -- 1.77238 1.78501 1.78591 1.79988 1.80724 Alpha virt. eigenvalues -- 1.81340 1.82748 1.83147 1.83944 1.84766 Alpha virt. eigenvalues -- 1.86196 1.87768 1.88379 1.88916 1.90048 Alpha virt. eigenvalues -- 1.90338 1.91633 1.92449 1.93166 1.94027 Alpha virt. eigenvalues -- 1.94701 1.95172 1.97624 1.98004 2.01007 Alpha virt. eigenvalues -- 2.01892 2.03832 2.04780 2.05455 2.06795 Alpha virt. eigenvalues -- 2.07622 2.08479 2.09152 2.10037 2.11333 Alpha virt. eigenvalues -- 2.11683 2.12466 2.13119 2.14499 2.15538 Alpha virt. eigenvalues -- 2.15957 2.16708 2.17637 2.18766 2.20519 Alpha virt. eigenvalues -- 2.22573 2.23249 2.25948 2.27548 2.28203 Alpha virt. eigenvalues -- 2.30012 2.30848 2.33829 2.34809 2.35382 Alpha virt. eigenvalues -- 2.35974 2.38076 2.39414 2.40638 2.41554 Alpha virt. eigenvalues -- 2.42965 2.43949 2.44784 2.46364 2.46857 Alpha virt. eigenvalues -- 2.48186 2.48896 2.49719 2.51197 2.52004 Alpha virt. eigenvalues -- 2.53258 2.56245 2.57685 2.58077 2.59897 Alpha virt. eigenvalues -- 2.62149 2.63195 2.65130 2.66412 2.67674 Alpha virt. eigenvalues -- 2.70829 2.71990 2.75513 2.76663 2.80405 Alpha virt. eigenvalues -- 2.82306 2.84530 2.86237 2.88066 2.89957 Alpha virt. eigenvalues -- 2.91378 2.92639 2.95767 2.97712 2.99121 Alpha virt. eigenvalues -- 3.00938 3.03232 3.05353 3.09444 3.11017 Alpha virt. eigenvalues -- 3.71811 3.72300 3.76159 3.77809 3.78676 Alpha virt. eigenvalues -- 3.82669 3.86713 3.91019 4.00221 4.07600 Alpha virt. eigenvalues -- 4.09198 4.24483 4.26139 4.32829 4.34522 Alpha virt. eigenvalues -- 4.41163 4.42958 4.53298 4.57601 4.61933 Alpha virt. eigenvalues -- 4.65012 4.67179 4.71494 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.372919 2 C 0.108287 3 C 0.103478 4 C 0.089362 5 C 0.123628 6 C -0.047864 7 O -0.534158 8 O -0.636392 9 O -0.620643 10 O -0.621866 11 O -0.513032 12 O -0.628676 13 C 0.299142 14 C 0.099087 15 C 0.108116 16 C 0.119113 17 C 0.118430 18 C -0.044756 19 O -0.612022 20 O -0.633922 21 O -0.635517 22 O -0.504067 23 O -0.618497 24 H 0.112109 25 H 0.159379 26 H 0.119591 27 H 0.127998 28 H 0.125379 29 H 0.130768 30 H 0.161501 31 H 0.401455 32 H 0.388766 33 H 0.395656 34 H 0.399421 35 H 0.122788 36 H 0.138287 37 H 0.155326 38 H 0.160795 39 H 0.143550 40 H 0.133442 41 H 0.132888 42 H 0.404095 43 H 0.398872 44 H 0.405277 45 H 0.392508 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.485028 2 C 0.267666 3 C 0.223069 4 C 0.217360 5 C 0.249007 6 C 0.244405 7 O -0.534158 8 O -0.234937 9 O -0.231877 10 O -0.226210 11 O -0.513032 12 O -0.229255 13 C 0.421930 14 C 0.237374 15 C 0.263442 16 C 0.279907 17 C 0.261980 18 C 0.221574 19 O -0.207927 20 O -0.235050 21 O -0.230241 22 O -0.504067 23 O -0.225989 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 9308.1086 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0782 Y= 3.8487 Z= 0.5936 Tot= 3.8949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.029032063 RMS 0.006555014 Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00376 0.00471 0.00483 Eigenvalues --- 0.00495 0.01114 0.01211 0.01214 0.01281 Eigenvalues --- 0.01311 0.01317 0.01321 0.01329 0.01333 Eigenvalues --- 0.01353 0.01385 0.01388 0.02729 0.02734 Eigenvalues --- 0.02954 0.02996 0.03962 0.04082 0.04308 Eigenvalues --- 0.04481 0.04492 0.04587 0.04634 0.04684 Eigenvalues --- 0.04741 0.04809 0.04957 0.05064 0.05220 Eigenvalues --- 0.05229 0.05339 0.05424 0.05648 0.05880 Eigenvalues --- 0.06377 0.06618 0.06635 0.06903 0.06955 Eigenvalues --- 0.07169 0.07212 0.07540 0.08019 0.08139 Eigenvalues --- 0.08872 0.09154 0.10860 0.11162 0.11569 Eigenvalues --- 0.11647 0.11908 0.11922 0.13918 0.13981 Eigenvalues --- 0.14472 0.15106 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16742 0.17185 0.17361 0.17520 0.18701 Eigenvalues --- 0.18992 0.19380 0.19714 0.19935 0.20348 Eigenvalues --- 0.21982 0.22030 0.25000 0.25325 0.25758 Eigenvalues --- 0.26181 0.26613 0.26856 0.27036 0.27326 Eigenvalues --- 0.27432 0.27495 0.27863 0.34130 0.34131 Eigenvalues --- 0.34218 0.34260 0.34325 0.34366 0.34373 Eigenvalues --- 0.34419 0.34529 0.34566 0.34590 0.34659 Eigenvalues --- 0.35351 0.35496 0.37689 0.37765 0.38206 Eigenvalues --- 0.38581 0.39084 0.40842 0.41168 0.41230 Eigenvalues --- 0.41277 0.41362 0.41407 0.41626 0.41985 Eigenvalues --- 0.42012 0.51005 0.51228 0.51256 0.51277 Eigenvalues --- 0.51318 0.51351 0.51352 0.513581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Quadratic step=1.400D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.494D-01. Angle between NR and scaled steps= 54.53 degrees. Angle between quadratic step and forces= 19.58 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07791198 RMS(Int)= 0.00082511 Iteration 2 RMS(Cart)= 0.00183373 RMS(Int)= 0.00026980 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00026980 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92505 -0.01015 0.00000 -0.02325 -0.02323 2.90182 R2 2.70425 -0.02903 0.00000 -0.05205 -0.05205 2.65220 R3 2.72323 -0.01858 0.00000 -0.03613 -0.03608 2.68716 R4 2.05108 0.01166 0.00000 0.02319 0.02319 2.07427 R5 2.93320 -0.01879 0.00000 -0.04348 -0.04349 2.88971 R6 2.69916 -0.00547 0.00000 -0.00973 -0.00973 2.68943 R7 2.06705 0.00263 0.00000 0.00533 0.00533 2.07238 R8 2.93908 -0.01147 0.00000 -0.02476 -0.02481 2.91428 R9 2.69402 0.00249 0.00000 0.00440 0.00440 2.69842 R10 2.06964 0.00527 0.00000 0.01071 0.01071 2.08036 R11 2.94614 -0.01724 0.00000 -0.04187 -0.04188 2.90426 R12 2.69743 -0.00302 0.00000 -0.00536 -0.00536 2.69207 R13 2.06629 0.00597 0.00000 0.01210 0.01210 2.07839 R14 2.92440 -0.01775 0.00000 -0.04147 -0.04147 2.88293 R15 2.72588 -0.01405 0.00000 -0.02659 -0.02658 2.69930 R16 2.07112 0.00445 0.00000 0.00907 0.00907 2.08019 R17 2.68942 0.00546 0.00000 0.00960 0.00960 2.69901 R18 2.06446 0.00501 0.00000 0.01014 0.01014 2.07460 R19 2.06346 0.00378 0.00000 0.00763 0.00763 2.07109 R20 2.72817 -0.01188 0.00000 -0.02198 -0.02198 2.70619 R21 1.85346 -0.00880 0.00000 -0.01330 -0.01330 1.84016 R22 1.85226 -0.00795 0.00000 -0.01199 -0.01199 1.84026 R23 1.85225 -0.00894 0.00000 -0.01349 -0.01349 1.83876 R24 1.85298 -0.01181 0.00000 -0.01783 -0.01783 1.83515 R25 2.92238 -0.01021 0.00000 -0.02426 -0.02427 2.89811 R26 2.69685 -0.01216 0.00000 -0.02159 -0.02159 2.67527 R27 2.71545 -0.02169 0.00000 -0.03914 -0.03911 2.67634 R28 2.06385 0.00470 0.00000 0.00949 0.00949 2.07334 R29 2.92860 -0.01716 0.00000 -0.03833 -0.03837 2.89023 R30 2.69855 -0.00054 0.00000 -0.00097 -0.00097 2.69758 R31 2.06786 0.00323 0.00000 0.00656 0.00656 2.07442 R32 2.95199 -0.01657 0.00000 -0.03981 -0.03984 2.91215 R33 2.69997 -0.00345 0.00000 -0.00615 -0.00615 2.69382 R34 2.07109 0.00188 0.00000 0.00382 0.00382 2.07491 R35 2.96254 -0.01103 0.00000 -0.02688 -0.02686 2.93568 R36 2.06893 0.00142 0.00000 0.00288 0.00288 2.07182 R37 2.93637 -0.02032 0.00000 -0.04807 -0.04807 2.88830 R38 2.72811 -0.00599 0.00000 -0.01267 -0.01262 2.71549 R39 2.06716 0.00310 0.00000 0.00630 0.00630 2.07346 R40 2.68908 0.00829 0.00000 0.01455 0.01455 2.70363 R41 2.06232 0.00696 0.00000 0.01404 0.01404 2.07636 R42 2.04877 0.01005 0.00000 0.01993 0.01993 2.06871 R43 1.85258 -0.00813 0.00000 -0.01226 -0.01226 1.84032 R44 1.85219 -0.00993 0.00000 -0.01497 -0.01497 1.83722 R45 1.85318 -0.00942 0.00000 -0.01423 -0.01423 1.83896 R46 1.85564 -0.01277 0.00000 -0.01936 -0.01936 1.83629 A1 1.90091 -0.00829 0.00000 -0.02814 -0.02815 1.87276 A2 1.95213 0.00480 0.00000 0.01183 0.01162 1.96375 A3 1.83515 0.00598 0.00000 0.02738 0.02738 1.86253 A4 1.91835 -0.00275 0.00000 -0.01214 -0.01221 1.90614 A5 1.92436 0.00255 0.00000 0.00850 0.00873 1.93309 A6 1.93135 -0.00200 0.00000 -0.00611 -0.00643 1.92492 A7 1.91244 -0.00246 0.00000 -0.00732 -0.00728 1.90516 A8 1.92453 0.00167 0.00000 -0.00049 -0.00064 1.92389 A9 1.90894 -0.00132 0.00000 -0.00317 -0.00325 1.90569 A10 1.92179 -0.00367 0.00000 -0.01246 -0.01253 1.90925 A11 1.91616 0.00152 0.00000 0.00097 0.00096 1.91712 A12 1.87970 0.00439 0.00000 0.02297 0.02302 1.90272 A13 1.94842 -0.00163 0.00000 -0.00700 -0.00710 1.94132 A14 1.92006 -0.00162 0.00000 -0.00824 -0.00834 1.91172 A15 1.89782 -0.00136 0.00000 -0.00639 -0.00632 1.89150 A16 1.94675 -0.00017 0.00000 -0.00507 -0.00516 1.94159 A17 1.89396 0.00039 0.00000 0.00453 0.00447 1.89843 A18 1.85357 0.00471 0.00000 0.02385 0.02386 1.87743 A19 1.93244 -0.00140 0.00000 -0.00261 -0.00263 1.92981 A20 1.91415 0.00375 0.00000 0.00933 0.00921 1.92336 A21 1.90270 -0.00114 0.00000 -0.00360 -0.00369 1.89902 A22 1.92664 -0.00521 0.00000 -0.01978 -0.01970 1.90694 A23 1.91060 0.00008 0.00000 -0.00354 -0.00352 1.90708 A24 1.87628 0.00411 0.00000 0.02101 0.02097 1.89725 A25 2.00764 -0.00415 0.00000 -0.01417 -0.01423 1.99341 A26 1.92222 0.00474 0.00000 0.01227 0.01215 1.93438 A27 1.90047 -0.00203 0.00000 -0.00738 -0.00737 1.89311 A28 1.87913 -0.00484 0.00000 -0.01732 -0.01731 1.86181 A29 1.85524 0.00496 0.00000 0.01847 0.01852 1.87376 A30 1.89549 0.00158 0.00000 0.00955 0.00959 1.90508 A31 1.95042 -0.02120 0.00000 -0.05790 -0.05796 1.89246 A32 1.91763 -0.00236 0.00000 -0.01427 -0.01393 1.90370 A33 1.93398 -0.00163 0.00000 -0.01244 -0.01218 1.92180 A34 1.88142 0.01315 0.00000 0.04257 0.04171 1.92313 A35 1.89708 0.01245 0.00000 0.03900 0.03812 1.93520 A36 1.88123 0.00084 0.00000 0.00714 0.00624 1.88747 A37 2.14936 -0.02210 0.00000 -0.05532 -0.05532 2.09404 A38 1.84441 -0.00187 0.00000 -0.00603 -0.00603 1.83838 A39 1.83557 0.00563 0.00000 0.01820 0.01820 1.85378 A40 1.83906 0.00128 0.00000 0.00413 0.00413 1.84319 A41 2.02529 -0.00986 0.00000 -0.03337 -0.03322 1.99207 A42 1.83351 0.00517 0.00000 0.01670 0.01670 1.85021 A43 1.95539 -0.01112 0.00000 -0.03261 -0.03251 1.92288 A44 1.90999 0.00239 0.00000 0.00445 0.00445 1.91444 A45 1.90707 0.00362 0.00000 0.01299 0.01315 1.92022 A46 1.94741 0.00486 0.00000 0.01257 0.01249 1.95990 A47 1.86951 0.00677 0.00000 0.02707 0.02722 1.89673 A48 1.87186 -0.00626 0.00000 -0.02365 -0.02371 1.84815 A49 1.92045 0.00307 0.00000 0.00940 0.00954 1.92999 A50 1.92893 0.00844 0.00000 0.02762 0.02769 1.95663 A51 1.89953 -0.00444 0.00000 -0.01382 -0.01397 1.88556 A52 1.92273 -0.01241 0.00000 -0.04177 -0.04175 1.88098 A53 1.91256 0.00084 0.00000 -0.00116 -0.00108 1.91148 A54 1.87899 0.00456 0.00000 0.02002 0.01984 1.89883 A55 2.00655 -0.00234 0.00000 -0.00975 -0.00985 1.99670 A56 1.91894 0.00395 0.00000 0.00844 0.00822 1.92716 A57 1.85822 0.00013 0.00000 0.00438 0.00421 1.86243 A58 1.91201 -0.00535 0.00000 -0.01913 -0.01908 1.89293 A59 1.90654 -0.00071 0.00000 -0.00638 -0.00628 1.90027 A60 1.85490 0.00510 0.00000 0.02612 0.02601 1.88091 A61 1.77767 0.00483 0.00000 0.01663 0.01663 1.79430 A62 1.99096 -0.00372 0.00000 -0.01548 -0.01546 1.97551 A63 1.94186 -0.00224 0.00000 -0.01008 -0.01014 1.93172 A64 1.96819 -0.00236 0.00000 -0.00412 -0.00411 1.96408 A65 1.87726 0.00117 0.00000 0.00424 0.00427 1.88152 A66 1.90288 0.00249 0.00000 0.00949 0.00944 1.91231 A67 2.02970 -0.00837 0.00000 -0.02857 -0.02858 2.00113 A68 1.95351 0.00456 0.00000 0.01081 0.01063 1.96414 A69 1.88910 0.00008 0.00000 0.00120 0.00120 1.89030 A70 1.81994 -0.00121 0.00000 -0.00372 -0.00375 1.81618 A71 1.87322 0.00423 0.00000 0.01366 0.01363 1.88685 A72 1.89292 0.00121 0.00000 0.00886 0.00880 1.90172 A73 1.96285 -0.02126 0.00000 -0.05688 -0.05693 1.90592 A74 1.93874 -0.00060 0.00000 -0.01096 -0.01089 1.92786 A75 1.97185 -0.00921 0.00000 -0.03691 -0.03642 1.93543 A76 1.90165 0.01104 0.00000 0.03306 0.03203 1.93368 A77 1.80717 0.02047 0.00000 0.07067 0.06961 1.87678 A78 1.87490 0.00220 0.00000 0.01025 0.00873 1.88363 A79 1.83742 -0.00028 0.00000 -0.00089 -0.00089 1.83653 A80 1.84984 0.00558 0.00000 0.01804 0.01804 1.86788 A81 1.84781 -0.00182 0.00000 -0.00588 -0.00588 1.84193 A82 2.05272 -0.00823 0.00000 -0.02586 -0.02577 2.02695 A83 1.82535 0.00640 0.00000 0.02068 0.02068 1.84603 D1 3.04984 0.00048 0.00000 -0.00088 -0.00081 3.04903 D2 -1.11533 -0.00462 0.00000 -0.02145 -0.02138 -1.13671 D3 0.94860 0.00094 0.00000 0.00440 0.00443 0.95304 D4 0.92599 0.00648 0.00000 0.02592 0.02606 0.95205 D5 3.04400 0.00139 0.00000 0.00535 0.00549 3.04949 D6 -1.17525 0.00695 0.00000 0.03119 0.03131 -1.14395 D7 -1.17107 0.00256 0.00000 0.00983 0.00966 -1.16141 D8 0.94694 -0.00253 0.00000 -0.01074 -0.01091 0.93603 D9 3.01087 0.00303 0.00000 0.01511 0.01490 3.02578 D10 3.02555 0.00236 0.00000 0.01510 0.01490 3.04044 D11 -1.11338 0.00114 0.00000 0.00364 0.00390 -1.10948 D12 1.02035 -0.00151 0.00000 -0.00648 -0.00654 1.01381 D13 -1.01675 -0.00340 0.00000 -0.01510 -0.01517 -1.03191 D14 -3.13054 0.00580 0.00000 0.02100 0.02103 -3.10951 D15 1.02308 0.00577 0.00000 0.02251 0.02238 1.04546 D16 -0.90153 0.00103 0.00000 -0.00181 -0.00175 -0.90327 D17 -3.07255 0.00360 0.00000 0.01574 0.01577 -3.05679 D18 1.18746 -0.00037 0.00000 -0.00467 -0.00460 1.18285 D19 -3.02119 0.00290 0.00000 0.01152 0.01150 -3.00970 D20 1.09096 0.00547 0.00000 0.02907 0.02901 1.11998 D21 -0.93221 0.00150 0.00000 0.00866 0.00864 -0.92357 D22 1.19532 -0.00118 0.00000 -0.00966 -0.00964 1.18568 D23 -0.97571 0.00139 0.00000 0.00788 0.00787 -0.96784 D24 -2.99889 -0.00259 0.00000 -0.01253 -0.01250 -3.01139 D25 0.99572 0.00220 0.00000 0.00952 0.00950 1.00522 D26 3.10817 -0.00218 0.00000 -0.00805 -0.00797 3.10020 D27 -1.08607 0.00019 0.00000 -0.00019 -0.00025 -1.08632 D28 0.91158 -0.00047 0.00000 0.00163 0.00166 0.91323 D29 -1.21878 0.00447 0.00000 0.02194 0.02197 -1.19681 D30 3.01442 -0.00198 0.00000 -0.00669 -0.00666 3.00777 D31 3.06757 -0.00392 0.00000 -0.01801 -0.01799 3.04958 D32 0.93721 0.00102 0.00000 0.00230 0.00233 0.93954 D33 -1.11277 -0.00542 0.00000 -0.02633 -0.02630 -1.13907 D34 -1.17968 0.00195 0.00000 0.01090 0.01092 -1.16876 D35 2.97315 0.00690 0.00000 0.03121 0.03124 3.00439 D36 0.92317 0.00045 0.00000 0.00258 0.00261 0.92578 D37 -3.08100 0.00052 0.00000 0.00385 0.00387 -3.07713 D38 1.03020 0.00393 0.00000 0.02249 0.02250 1.05270 D39 -1.03015 0.00072 0.00000 0.00542 0.00539 -1.02476 D40 -3.04839 0.00140 0.00000 0.00730 0.00733 -3.04106 D41 -0.92145 -0.00429 0.00000 -0.01623 -0.01627 -0.93772 D42 1.15523 -0.00077 0.00000 -0.00177 -0.00182 1.15341 D43 -0.92537 0.00169 0.00000 0.00400 0.00408 -0.92129 D44 1.20158 -0.00400 0.00000 -0.01953 -0.01953 1.18205 D45 -3.00494 -0.00048 0.00000 -0.00508 -0.00507 -3.01001 D46 1.13665 0.00365 0.00000 0.01570 0.01578 1.15243 D47 -3.01959 -0.00204 0.00000 -0.00783 -0.00783 -3.02741 D48 -0.94291 0.00147 0.00000 0.00662 0.00663 -0.93629 D49 -1.02597 0.00058 0.00000 0.00768 0.00756 -1.01842 D50 3.12340 0.00326 0.00000 0.01775 0.01769 3.14109 D51 1.04046 0.00365 0.00000 0.02064 0.02081 1.06127 D52 -1.04561 0.00046 0.00000 -0.00097 -0.00083 -1.04645 D53 -3.13323 -0.00084 0.00000 -0.00767 -0.00773 -3.14096 D54 1.07297 0.00064 0.00000 0.00031 0.00065 1.07362 D55 3.08749 0.00085 0.00000 0.00608 0.00595 3.09343 D56 0.99987 -0.00045 0.00000 -0.00062 -0.00095 0.99892 D57 -1.07711 0.00103 0.00000 0.00736 0.00743 -1.06968 D58 1.05893 -0.00112 0.00000 -0.00581 -0.00582 1.05311 D59 -1.02869 -0.00241 0.00000 -0.01251 -0.01271 -1.04140 D60 -3.10566 -0.00094 0.00000 -0.00453 -0.00434 -3.11000 D61 1.00011 0.00302 0.00000 0.01139 0.01150 1.01161 D62 -3.08160 -0.00236 0.00000 -0.01015 -0.01016 -3.09176 D63 -1.07961 0.00173 0.00000 0.00733 0.00727 -1.07234 D64 -3.13513 -0.00051 0.00000 -0.00342 -0.00337 -3.13851 D65 -1.02630 -0.00778 0.00000 -0.02859 -0.02987 -1.05617 D66 1.00826 0.00688 0.00000 0.02338 0.02461 1.03287 D67 2.85430 0.00077 0.00000 -0.00087 -0.00086 2.85344 D68 -1.30315 -0.00088 0.00000 -0.00308 -0.00320 -1.30635 D69 0.85839 -0.00219 0.00000 -0.01033 -0.01022 0.84817 D70 -1.19680 0.00362 0.00000 0.01507 0.01500 -1.18180 D71 0.93054 -0.00433 0.00000 -0.01284 -0.01282 0.91772 D72 2.99049 0.00348 0.00000 0.01935 0.01927 3.00976 D73 0.97266 0.00381 0.00000 0.01158 0.01159 0.98424 D74 3.09999 -0.00414 0.00000 -0.01633 -0.01623 3.08376 D75 -1.12324 0.00367 0.00000 0.01586 0.01585 -1.10738 D76 3.01744 -0.00029 0.00000 -0.00690 -0.00691 3.01053 D77 -1.13841 -0.00823 0.00000 -0.03481 -0.03473 -1.17314 D78 0.92155 -0.00043 0.00000 -0.00262 -0.00264 0.91890 D79 3.06537 -0.00114 0.00000 -0.00702 -0.00696 3.05841 D80 0.91690 0.00032 0.00000 0.00185 0.00198 0.91888 D81 -1.12677 0.00114 0.00000 0.00721 0.00701 -1.11975 D82 -1.09045 0.00171 0.00000 0.00291 0.00294 -1.08751 D83 1.08367 -0.00742 0.00000 -0.02692 -0.02688 1.05679 D84 3.12591 -0.00034 0.00000 -0.00154 -0.00161 3.12430 D85 -0.82589 0.00034 0.00000 -0.00207 -0.00209 -0.82797 D86 -2.99308 0.00606 0.00000 0.02402 0.02408 -2.96901 D87 1.28781 -0.00193 0.00000 -0.01310 -0.01313 1.27468 D88 -2.95690 -0.00407 0.00000 -0.01532 -0.01525 -2.97216 D89 1.15909 0.00164 0.00000 0.01077 0.01091 1.16999 D90 -0.84320 -0.00635 0.00000 -0.02636 -0.02630 -0.86950 D91 1.26210 -0.00270 0.00000 -0.01399 -0.01409 1.24801 D92 -0.90510 0.00302 0.00000 0.01211 0.01207 -0.89302 D93 -2.90739 -0.00497 0.00000 -0.02502 -0.02513 -2.93252 D94 0.95479 0.00079 0.00000 0.00571 0.00613 0.96092 D95 3.08078 0.00196 0.00000 0.00797 0.00790 3.08868 D96 -1.11769 -0.00139 0.00000 -0.00532 -0.00567 -1.12337 D97 2.83392 -0.00224 0.00000 -0.00379 -0.00389 2.83002 D98 0.69254 0.00039 0.00000 0.00641 0.00634 0.69888 D99 -1.40608 -0.00205 0.00000 -0.00572 -0.00576 -1.41184 D100 -1.27842 -0.00305 0.00000 -0.01528 -0.01525 -1.29367 D101 2.86339 -0.00041 0.00000 -0.00507 -0.00502 2.85838 D102 0.76477 -0.00285 0.00000 -0.01720 -0.01712 0.74765 D103 0.74681 -0.00033 0.00000 0.00173 0.00171 0.74851 D104 -1.39457 0.00230 0.00000 0.01194 0.01194 -1.38263 D105 2.79000 -0.00014 0.00000 -0.00020 -0.00016 2.78983 D106 -1.02239 -0.00268 0.00000 -0.01285 -0.01301 -1.03540 D107 3.03975 0.00136 0.00000 0.00748 0.00744 3.04719 D108 0.98201 0.00213 0.00000 0.01040 0.01060 0.99262 D109 1.47901 -0.00257 0.00000 -0.01219 -0.01216 1.46684 D110 -2.71511 -0.00678 0.00000 -0.02984 -0.02991 -2.74502 D111 -0.62997 -0.00247 0.00000 -0.01156 -0.01160 -0.64157 D112 -2.78722 -0.00051 0.00000 -0.00414 -0.00409 -2.79130 D113 -0.69816 -0.00472 0.00000 -0.02179 -0.02183 -0.71998 D114 1.38699 -0.00042 0.00000 -0.00350 -0.00352 1.38347 D115 -0.70337 0.00115 0.00000 0.00500 0.00506 -0.69831 D116 1.38569 -0.00306 0.00000 -0.01265 -0.01268 1.37301 D117 -2.81236 0.00124 0.00000 0.00563 0.00563 -2.80673 D118 3.13507 -0.00108 0.00000 -0.00706 -0.00702 3.12805 D119 0.99844 0.00031 0.00000 -0.00105 -0.00108 0.99735 D120 -1.10993 0.00436 0.00000 0.01952 0.01982 -1.09011 D121 0.97530 -0.00069 0.00000 0.00008 -0.00006 0.97524 D122 -1.16134 0.00069 0.00000 0.00608 0.00588 -1.15546 D123 3.01348 0.00475 0.00000 0.02665 0.02678 3.04027 D124 -1.03068 -0.00330 0.00000 -0.01404 -0.01414 -1.04482 D125 3.11587 -0.00191 0.00000 -0.00803 -0.00820 3.10767 D126 1.00751 0.00214 0.00000 0.01254 0.01270 1.02020 D127 0.94425 0.00217 0.00000 0.01057 0.01066 0.95491 D128 -3.13069 -0.00625 0.00000 -0.02080 -0.02085 3.13165 D129 -1.13865 -0.00149 0.00000 -0.00325 -0.00331 -1.14195 D130 2.96643 -0.00057 0.00000 0.00073 0.00028 2.96672 D131 -1.15932 -0.00794 0.00000 -0.02845 -0.02996 -1.18928 D132 0.83218 0.00908 0.00000 0.03121 0.03317 0.86535 Item Value Threshold Converged? Maximum Force 0.029032 0.002500 NO RMS Force 0.006555 0.001667 NO Maximum Displacement 0.328115 0.010000 NO RMS Displacement 0.078032 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535575 0.000000 3 C 2.497501 1.529168 0.000000 4 C 2.881815 2.534660 1.542169 0.000000 5 C 2.392398 2.922822 2.530956 1.536867 0.000000 6 C 3.687644 4.319680 3.915613 2.571505 1.525582 7 O 1.403485 2.368465 3.709805 4.145905 3.605527 8 O 2.427937 1.423182 2.410185 3.774775 4.190762 9 O 3.756060 2.416099 1.427940 2.452185 3.796481 10 O 3.524056 3.020516 2.434124 1.424584 2.415730 11 O 1.421982 2.460136 2.877002 2.442067 1.428410 12 O 4.780696 5.190308 4.389754 2.949204 2.396879 13 C 5.238383 6.351214 7.650979 8.063587 7.128745 14 C 4.981068 6.066449 7.414767 7.656025 6.743160 15 C 3.655741 4.632668 6.009136 6.272486 5.506645 16 C 2.455435 3.733797 4.943016 5.175043 4.270736 17 C 3.185107 4.441004 5.532210 5.952955 5.007628 18 C 3.364077 4.708762 5.426938 5.703316 4.603924 19 O 5.445210 6.285168 7.662023 8.324152 7.606327 20 O 6.026786 6.909055 8.343925 8.645981 7.866803 21 O 3.999177 4.861958 6.151552 6.156917 5.434358 22 O 4.564596 5.834818 6.958260 7.307505 6.260346 23 O 4.608170 5.797532 6.453114 6.872902 5.848687 24 H 1.097656 2.128941 2.742238 3.265555 2.666367 25 H 2.160466 1.096656 2.163213 2.840293 3.355807 26 H 2.777409 2.147470 1.100879 2.164002 2.814117 27 H 3.847321 3.473009 2.163667 1.099838 2.164978 28 H 2.664000 3.317310 2.800871 2.155333 1.100789 29 H 3.917361 4.871053 4.679239 3.503336 2.151106 30 H 3.987556 4.477746 4.215228 2.839488 2.162952 31 H 2.529643 1.925229 3.233939 4.446551 4.656844 32 H 4.430825 3.245012 1.940076 2.590511 4.021564 33 H 4.148586 3.308322 2.544214 1.929272 3.242400 34 H 5.560938 6.040736 5.309007 3.828061 3.227002 35 H 6.265660 7.426804 8.696593 9.058655 8.045105 36 H 5.328099 6.557667 7.797808 7.835602 6.768483 37 H 3.810924 4.474395 5.958852 6.455940 5.920520 38 H 2.689553 4.120772 5.115027 5.019932 3.882795 39 H 3.283030 4.236835 5.396021 6.091498 5.381997 40 H 3.742433 5.215259 5.832717 5.821499 4.518591 41 H 2.741696 3.967551 4.493551 4.826851 3.842334 42 H 5.811814 6.654268 7.950042 8.680047 7.949437 43 H 6.835459 7.782351 9.202171 9.497201 8.645788 44 H 4.854833 5.574921 6.919945 6.984103 6.351276 45 H 4.923142 6.075137 6.510428 6.858914 5.824308 6 7 8 9 10 6 C 0.000000 7 O 4.664114 0.000000 8 O 5.654685 2.837633 0.000000 9 O 5.013750 4.777268 2.860961 0.000000 10 O 2.900194 4.490289 4.337812 2.822897 0.000000 11 O 2.370289 2.303336 3.690332 4.175763 2.924695 12 O 1.428257 5.915455 6.465266 5.304806 3.388051 13 C 7.844506 4.099075 6.275255 8.748591 8.484369 14 C 7.297409 3.714079 6.236413 8.473402 7.836236 15 C 6.172875 2.324626 4.915204 7.015966 6.386689 16 C 5.061545 1.432053 4.134528 6.122249 5.566290 17 C 5.914096 2.493205 4.485741 6.747458 6.624328 18 C 5.453450 3.297397 4.873746 6.755493 6.619927 19 O 8.523784 4.263337 5.910876 8.606299 8.751267 20 O 8.411175 4.664382 6.986720 9.264856 8.664006 21 O 5.839790 2.842563 5.440102 7.086048 5.976685 22 O 6.988349 3.719728 5.842193 8.170948 7.915713 23 O 6.727563 4.524801 5.698136 7.716512 7.893612 24 H 4.026056 2.065579 2.591346 4.061986 4.230476 25 H 4.529021 2.571460 2.060404 2.638121 2.772713 26 H 4.255164 4.059925 2.592079 2.049381 3.367344 27 H 2.866746 5.173886 4.555507 2.742932 2.060094 28 H 2.131011 3.947134 4.344420 4.130616 3.351270 29 H 1.097829 4.717044 6.133839 5.900064 3.906513 30 H 1.095975 4.777878 5.885264 5.150085 2.600300 31 H 6.053032 2.416657 0.973769 3.733087 4.876665 32 H 5.118682 5.574834 3.703293 0.973826 3.070418 33 H 3.795660 5.103567 4.447581 2.401212 0.973030 34 H 1.935988 6.596048 7.353495 6.184770 4.041263 35 H 8.667225 5.163780 7.352032 9.822079 9.490779 36 H 7.107746 4.202641 6.910719 8.940054 7.999182 37 H 6.763087 2.409126 4.496064 6.805300 6.541213 38 H 4.383884 2.088459 4.804624 6.383788 5.378649 39 H 6.485988 2.584998 3.940481 6.478594 6.797268 40 H 5.072416 3.726726 5.625301 7.225677 6.675999 41 H 4.865444 3.099805 4.168032 5.824575 5.869126 42 H 8.923674 4.776206 6.163709 8.909326 9.239051 43 H 9.151307 5.498992 7.818667 10.159724 9.564162 44 H 6.740782 3.628680 6.042570 7.750943 6.700339 45 H 6.658036 5.091063 6.031624 7.785233 7.988536 11 12 13 14 15 11 O 0.000000 12 O 3.620767 0.000000 13 C 5.837471 9.134911 0.000000 14 C 5.357035 8.674889 1.533612 0.000000 15 C 4.085908 7.558307 2.517972 1.529445 0.000000 16 C 2.924315 6.375789 2.936553 2.580995 1.541046 17 C 3.887053 7.084501 2.421495 2.932935 2.573529 18 C 3.837122 6.429416 3.674250 4.263148 3.925249 19 O 6.324275 9.790496 1.415690 2.419420 2.987229 20 O 6.446486 9.817911 2.457123 1.427498 2.389517 21 O 4.037390 7.263655 3.769459 2.427447 1.425506 22 O 5.109208 8.186608 1.416258 2.412742 2.865143 23 O 5.206100 7.576590 4.010386 5.005641 4.961665 24 H 2.075908 4.948861 5.222410 5.273194 4.144885 25 H 2.761862 5.478834 6.587907 6.071353 4.559910 26 H 3.292974 4.574443 7.701662 7.674752 6.375822 27 H 3.378118 2.679753 9.005782 8.665589 7.317431 28 H 2.069748 2.616562 7.147623 6.987324 5.871614 29 H 2.583689 2.080225 7.381267 6.869555 5.924095 30 H 2.631555 2.087299 8.042828 7.300335 6.120452 31 H 3.870959 7.014133 5.533099 5.483441 4.204259 32 H 4.687502 5.141265 9.528304 9.287662 7.847723 33 H 3.779112 4.070337 9.173595 8.549003 7.061619 34 H 4.296660 0.971119 9.641044 9.103160 8.052182 35 H 6.780973 9.944684 1.097166 2.169757 3.467952 36 H 5.434709 8.478400 2.144619 1.097735 2.160135 37 H 4.526217 8.114739 2.823234 2.123788 1.097995 38 H 2.594411 5.726787 3.501920 2.976586 2.147086 39 H 4.312867 7.603133 2.727585 3.415968 2.958461 40 H 3.808522 6.053107 3.973051 4.356123 4.124399 41 H 3.292084 5.729481 4.548395 5.001381 4.360827 42 H 6.755413 10.123345 1.917473 3.239239 3.806009 43 H 7.241055 10.548634 2.571102 1.948198 3.230690 44 H 4.962387 8.162267 3.997639 2.547436 1.929280 45 H 5.409397 7.347000 4.958020 5.891359 5.770139 16 17 18 19 20 16 C 0.000000 17 C 1.553495 0.000000 18 C 2.594321 1.528425 0.000000 19 O 3.487464 2.899528 4.253760 0.000000 20 O 3.787842 4.228088 5.636203 2.815638 0.000000 21 O 2.407868 3.782762 4.926743 4.327486 2.877392 22 O 2.487862 1.436975 2.338393 2.351842 3.679773 23 O 3.826280 2.412741 1.430697 4.423008 6.303906 24 H 2.745299 2.908517 2.699627 5.409867 6.433370 25 H 3.972275 4.961231 5.446142 6.515647 6.744869 26 H 5.152271 5.438188 5.100207 7.694587 8.700646 27 H 6.148780 6.804890 6.369748 9.279265 9.699459 28 H 4.468531 4.865575 4.158196 7.623821 8.212800 29 H 4.794866 5.551753 4.996120 8.207428 8.050953 30 H 5.234145 6.315090 6.089733 8.716070 8.283499 31 H 3.638673 4.007636 4.679828 5.074931 6.138965 32 H 6.862117 7.425698 7.267430 9.432813 10.137611 33 H 6.294658 7.314438 7.344179 9.324878 9.310186 34 H 6.944002 7.705257 7.053232 10.390038 10.227157 35 H 3.928391 3.319769 4.345244 2.050033 2.782254 36 H 2.921367 3.328573 4.389615 3.344082 2.062157 37 H 2.162250 2.964593 4.420591 2.738918 2.512261 38 H 1.096358 2.180872 2.709878 4.340864 4.243742 39 H 2.165183 1.097227 2.140677 2.631735 4.497140 40 H 2.834157 2.171939 1.098763 4.843679 5.781349 41 H 2.879738 2.174355 1.094713 4.951072 6.334896 42 H 4.017828 3.069062 4.191485 0.973856 3.728706 43 H 4.500464 4.710827 6.045680 2.997146 0.972212 44 H 3.235903 4.480272 5.738654 4.429839 2.471880 45 H 4.512124 3.231891 1.935663 5.391410 7.222409 21 22 23 24 25 21 O 0.000000 22 O 4.111742 0.000000 23 O 6.118446 2.677467 0.000000 24 H 4.747990 4.327837 3.792633 0.000000 25 H 4.520632 6.267162 6.615524 3.038533 0.000000 26 H 6.715683 6.867339 5.952844 2.565984 3.057499 27 H 7.221314 8.159223 7.444824 4.027644 3.849057 28 H 6.025919 6.114308 5.249078 2.464268 4.016808 29 H 5.639090 6.469464 6.248689 4.141030 5.141822 30 H 5.548747 7.350892 7.439990 4.573204 4.416830 31 H 4.826721 5.268056 5.493979 2.793119 2.281089 32 H 7.904828 8.859026 8.184313 4.614009 3.541507 33 H 6.674378 8.644384 8.564217 4.813877 2.992758 34 H 7.643055 8.714460 8.210375 5.777045 6.243261 35 H 4.571265 2.015066 4.452954 6.198797 7.671606 36 H 2.617406 2.673714 5.179893 5.615427 6.568872 37 H 2.047668 3.363021 5.334847 4.315484 4.338285 38 H 2.503098 2.897920 4.060793 3.007223 4.334778 39 H 4.264888 2.072050 2.640802 2.932252 4.806259 40 H 4.910952 2.638068 2.090502 3.230310 5.871432 41 H 5.245579 3.311948 2.046672 1.854794 4.830798 42 H 5.192472 2.446294 4.043809 5.595863 7.016763 43 H 3.755855 3.885648 6.551931 7.154354 7.672136 44 H 0.973133 4.629032 6.844461 5.616098 5.129492 45 H 6.842507 3.594378 0.971721 3.995735 6.973729 26 27 28 29 30 26 H 0.000000 27 H 2.435658 0.000000 28 H 2.635480 2.436913 0.000000 29 H 4.898341 3.841137 2.444520 0.000000 30 H 4.791011 3.272930 3.049784 1.776442 0.000000 31 H 3.473277 5.328211 4.863345 6.419877 6.214612 32 H 2.255274 2.466100 4.243030 6.058746 5.330700 33 H 3.500665 2.273524 4.056741 4.834554 3.509775 34 H 5.539246 3.573166 3.491361 2.300339 2.301016 35 H 8.711271 9.979094 8.019998 8.109951 8.879840 36 H 8.058751 8.808038 7.011183 6.547502 7.102114 37 H 6.346833 7.519970 6.297056 6.655621 6.691383 38 H 5.347639 5.942818 4.115201 3.955706 4.555692 39 H 5.246712 6.939576 5.217616 6.271452 6.887560 40 H 5.576326 6.452043 4.100142 4.426562 5.713997 41 H 4.068806 5.424203 3.285956 4.575737 5.582157 42 H 7.850403 9.575539 7.836746 8.584485 9.219659 43 H 9.501663 10.533345 8.928931 8.711874 9.062787 44 H 7.525557 8.062717 6.973201 6.561336 6.374174 45 H 5.890379 7.298986 5.075071 6.171823 7.477574 31 32 33 34 35 31 H 0.000000 32 H 4.620280 0.000000 33 H 5.067191 2.550020 0.000000 34 H 7.857296 6.014796 4.722560 0.000000 35 H 6.614869 10.585842 10.208861 10.398661 0.000000 36 H 6.244885 9.701748 8.789219 8.805182 2.430011 37 H 3.655701 7.697939 7.094633 8.683476 3.823655 38 H 4.461388 7.037930 6.213826 6.190254 4.333197 39 H 3.384904 7.194757 7.372797 8.308986 3.674311 40 H 5.469162 7.687597 7.489517 6.556323 4.511221 41 H 4.170871 6.274344 6.539110 6.445940 5.324404 42 H 5.387347 9.693375 9.801264 10.753833 2.281087 43 H 6.966399 11.021529 10.232828 10.931762 2.490962 44 H 5.346443 8.606954 7.337647 8.517326 4.698650 45 H 5.973809 8.145491 8.650671 7.977491 5.369006 36 37 38 39 40 36 H 0.000000 37 H 3.032785 0.000000 38 H 2.907969 3.030649 0.000000 39 H 4.065649 2.939903 3.052319 0.000000 40 H 4.205110 4.841670 2.514063 3.061316 0.000000 41 H 5.196231 4.742384 3.006783 2.474761 1.773707 42 H 4.040950 3.592168 4.851962 2.671154 4.870655 43 H 2.318530 3.404378 4.896208 5.004610 6.147032 44 H 2.819919 2.232964 3.433222 4.862435 5.760474 45 H 5.989209 6.175420 4.612515 3.465914 2.358133 41 42 43 44 45 41 H 0.000000 42 H 4.909158 0.000000 43 H 6.851371 3.779883 0.000000 44 H 6.111891 5.366202 3.357366 0.000000 45 H 2.190228 4.992962 7.479671 7.623608 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.946814 -0.178030 -0.429178 2 6 0 -1.815798 -1.246651 -1.108079 3 6 0 -3.223881 -0.688788 -1.318900 4 6 0 -3.797083 -0.110006 -0.009421 5 6 0 -2.814336 0.894558 0.612687 6 6 0 -3.235880 1.415476 1.983214 7 8 0 0.293976 -0.768577 -0.143754 8 8 0 -1.257590 -1.608455 -2.366232 9 8 0 -4.068916 -1.712139 -1.845855 10 8 0 -4.050615 -1.157683 0.921994 11 8 0 -1.522995 0.306557 0.777148 12 8 0 -4.498038 2.070297 1.848735 13 6 0 4.257425 0.271579 -0.036230 14 6 0 3.755097 -0.516561 1.179693 15 6 0 2.334776 -1.029968 0.938233 16 6 0 1.361211 0.027785 0.383118 17 6 0 2.022885 0.945402 -0.681547 18 6 0 1.304465 2.274472 -0.912906 19 8 0 4.435508 -0.595919 -1.140725 20 8 0 4.582474 -1.643359 1.468697 21 8 0 1.786280 -1.560382 2.142343 22 8 0 3.360398 1.329350 -0.323021 23 8 0 2.018128 3.030218 -1.895976 24 1 0 -0.831181 0.640422 -1.151405 25 1 0 -1.859683 -2.135785 -0.467634 26 1 0 -3.169740 0.115985 -2.068128 27 1 0 -4.745290 0.400606 -0.232628 28 1 0 -2.732716 1.763551 -0.058079 29 1 0 -2.478938 2.122762 2.346550 30 1 0 -3.299832 0.587041 2.697894 31 1 0 -0.355446 -1.917075 -2.168459 32 1 0 -4.930729 -1.292031 -2.016512 33 1 0 -4.674077 -1.758029 0.477396 34 1 0 -4.730359 2.388930 2.736187 35 1 0 5.218590 0.747260 0.195421 36 1 0 3.759260 0.156882 2.046573 37 1 0 2.415094 -1.852805 0.215681 38 1 0 1.011070 0.635950 1.225459 39 1 0 2.051177 0.402583 -1.634675 40 1 0 1.223686 2.836232 0.027934 41 1 0 0.291880 2.109578 -1.294846 42 1 0 4.677412 -0.016170 -1.884881 43 1 0 5.490197 -1.310872 1.572089 44 1 0 2.385992 -2.279499 2.407305 45 1 0 1.442371 3.779600 -2.122188 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3971141 0.1320692 0.1300362 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2283.8977613090 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.84629129 A.U. after 12 cycles Convg = 0.3578D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007788842 RMS 0.002194842 Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.11D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00380 0.00473 0.00483 Eigenvalues --- 0.00500 0.01109 0.01213 0.01219 0.01279 Eigenvalues --- 0.01311 0.01317 0.01321 0.01328 0.01333 Eigenvalues --- 0.01353 0.01385 0.01388 0.02780 0.02799 Eigenvalues --- 0.02981 0.03075 0.04101 0.04194 0.04383 Eigenvalues --- 0.04521 0.04586 0.04637 0.04695 0.04791 Eigenvalues --- 0.04993 0.05072 0.05170 0.05194 0.05274 Eigenvalues --- 0.05356 0.05457 0.05683 0.05862 0.05965 Eigenvalues --- 0.06342 0.06578 0.06647 0.06885 0.07017 Eigenvalues --- 0.07109 0.07124 0.07488 0.07952 0.07995 Eigenvalues --- 0.08961 0.09077 0.10700 0.10994 0.11161 Eigenvalues --- 0.11493 0.11513 0.12399 0.13653 0.13830 Eigenvalues --- 0.14248 0.15047 0.15727 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16056 Eigenvalues --- 0.16572 0.17119 0.17326 0.17442 0.18592 Eigenvalues --- 0.18903 0.19315 0.19587 0.19753 0.20270 Eigenvalues --- 0.21984 0.22072 0.25146 0.25320 0.25734 Eigenvalues --- 0.26284 0.26604 0.26888 0.27065 0.27399 Eigenvalues --- 0.27453 0.27758 0.30388 0.34046 0.34132 Eigenvalues --- 0.34205 0.34259 0.34296 0.34367 0.34371 Eigenvalues --- 0.34404 0.34507 0.34547 0.34601 0.34666 Eigenvalues --- 0.35355 0.35699 0.37216 0.37699 0.38079 Eigenvalues --- 0.38287 0.39723 0.40903 0.41164 0.41217 Eigenvalues --- 0.41285 0.41343 0.41377 0.41624 0.41987 Eigenvalues --- 0.42994 0.50723 0.51088 0.51238 0.51264 Eigenvalues --- 0.51303 0.51334 0.51355 0.513571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.941 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.44041 -0.44041 Cosine: 0.941 > 0.500 Length: 1.063 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.368 Iteration 1 RMS(Cart)= 0.09105604 RMS(Int)= 0.00143358 Iteration 2 RMS(Cart)= 0.00380857 RMS(Int)= 0.00007425 Iteration 3 RMS(Cart)= 0.00000496 RMS(Int)= 0.00007421 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007421 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90182 -0.00157 -0.00376 0.00224 -0.00153 2.90029 R2 2.65220 -0.00621 -0.00843 0.00055 -0.00789 2.64431 R3 2.68716 -0.00568 -0.00585 -0.00240 -0.00825 2.67891 R4 2.07427 0.00237 0.00376 -0.00050 0.00326 2.07753 R5 2.88971 -0.00564 -0.00705 -0.00196 -0.00898 2.88072 R6 2.68943 -0.00155 -0.00158 -0.00040 -0.00197 2.68745 R7 2.07238 0.00079 0.00086 0.00028 0.00114 2.07352 R8 2.91428 -0.00345 -0.00402 -0.00078 -0.00480 2.90948 R9 2.69842 0.00084 0.00071 0.00034 0.00105 2.69947 R10 2.08036 0.00159 0.00174 0.00056 0.00230 2.08266 R11 2.90426 -0.00461 -0.00679 -0.00172 -0.00852 2.89574 R12 2.69207 -0.00138 -0.00087 -0.00089 -0.00176 2.69032 R13 2.07839 0.00180 0.00196 0.00063 0.00259 2.08099 R14 2.88293 -0.00317 -0.00672 0.00197 -0.00476 2.87818 R15 2.69930 -0.00239 -0.00431 0.00091 -0.00342 2.69588 R16 2.08019 0.00202 0.00147 0.00154 0.00301 2.08320 R17 2.69901 -0.00004 0.00156 -0.00162 -0.00006 2.69895 R18 2.07460 0.00142 0.00164 0.00040 0.00204 2.07663 R19 2.07109 0.00056 0.00124 -0.00048 0.00076 2.07185 R20 2.70619 0.00233 -0.00356 0.00686 0.00329 2.70948 R21 1.84016 -0.00217 -0.00216 -0.00020 -0.00236 1.83780 R22 1.84026 -0.00238 -0.00194 -0.00062 -0.00256 1.83770 R23 1.83876 -0.00224 -0.00219 -0.00025 -0.00244 1.83632 R24 1.83515 -0.00268 -0.00289 -0.00004 -0.00293 1.83222 R25 2.89811 -0.00377 -0.00393 -0.00345 -0.00740 2.89071 R26 2.67527 -0.00359 -0.00350 -0.00104 -0.00454 2.67072 R27 2.67634 -0.00779 -0.00634 -0.00358 -0.00991 2.66643 R28 2.07334 0.00216 0.00154 0.00164 0.00318 2.07653 R29 2.89023 -0.00542 -0.00622 -0.00356 -0.00984 2.88039 R30 2.69758 -0.00064 -0.00016 -0.00066 -0.00082 2.69676 R31 2.07442 0.00154 0.00106 0.00122 0.00228 2.07670 R32 2.91215 -0.00462 -0.00646 -0.00154 -0.00801 2.90414 R33 2.69382 -0.00112 -0.00100 -0.00043 -0.00142 2.69239 R34 2.07491 0.00067 0.00062 0.00036 0.00098 2.07589 R35 2.93568 0.00135 -0.00435 0.00907 0.00474 2.94042 R36 2.07182 0.00039 0.00047 0.00010 0.00057 2.07238 R37 2.88830 -0.00269 -0.00779 0.00413 -0.00366 2.88465 R38 2.71549 0.00002 -0.00205 0.00253 0.00054 2.71603 R39 2.07346 0.00078 0.00102 0.00010 0.00112 2.07458 R40 2.70363 -0.00175 0.00236 -0.00459 -0.00223 2.70139 R41 2.07636 0.00174 0.00227 0.00019 0.00247 2.07883 R42 2.06871 0.00074 0.00323 -0.00236 0.00087 2.06958 R43 1.84032 -0.00179 -0.00199 0.00003 -0.00196 1.83836 R44 1.83722 -0.00257 -0.00243 -0.00036 -0.00279 1.83443 R45 1.83896 -0.00216 -0.00231 -0.00005 -0.00236 1.83660 R46 1.83629 -0.00278 -0.00314 0.00008 -0.00306 1.83323 A1 1.87276 -0.00369 -0.00456 -0.00496 -0.00951 1.86325 A2 1.96375 0.00086 0.00188 -0.00098 0.00082 1.96457 A3 1.86253 0.00247 0.00444 0.00361 0.00806 1.87059 A4 1.90614 -0.00016 -0.00198 0.00152 -0.00050 1.90564 A5 1.93309 0.00185 0.00142 0.00895 0.01042 1.94351 A6 1.92492 -0.00129 -0.00104 -0.00776 -0.00883 1.91610 A7 1.90516 -0.00015 -0.00118 -0.00132 -0.00251 1.90265 A8 1.92389 -0.00032 -0.00010 -0.00531 -0.00544 1.91845 A9 1.90569 -0.00135 -0.00053 -0.00569 -0.00627 1.89943 A10 1.90925 -0.00147 -0.00203 -0.00063 -0.00272 1.90653 A11 1.91712 0.00011 0.00016 -0.00481 -0.00468 1.91244 A12 1.90272 0.00318 0.00373 0.01771 0.02147 1.92419 A13 1.94132 -0.00093 -0.00115 -0.00819 -0.00941 1.93191 A14 1.91172 -0.00060 -0.00135 -0.00561 -0.00716 1.90456 A15 1.89150 -0.00096 -0.00102 -0.00170 -0.00267 1.88882 A16 1.94159 -0.00090 -0.00084 -0.00841 -0.00941 1.93218 A17 1.89843 0.00058 0.00072 0.00741 0.00810 1.90654 A18 1.87743 0.00295 0.00387 0.01768 0.02159 1.89902 A19 1.92981 0.00009 -0.00043 -0.00135 -0.00183 1.92798 A20 1.92336 0.00066 0.00149 -0.00360 -0.00218 1.92118 A21 1.89902 -0.00037 -0.00060 0.00207 0.00143 1.90045 A22 1.90694 -0.00231 -0.00319 -0.00685 -0.01003 1.89691 A23 1.90708 -0.00078 -0.00057 -0.00455 -0.00509 1.90198 A24 1.89725 0.00277 0.00340 0.01462 0.01800 1.91525 A25 1.99341 -0.00205 -0.00231 -0.00438 -0.00669 1.98673 A26 1.93438 0.00094 0.00197 -0.00344 -0.00154 1.93284 A27 1.89311 -0.00086 -0.00119 -0.00313 -0.00430 1.88880 A28 1.86181 -0.00092 -0.00281 0.00086 -0.00197 1.85985 A29 1.87376 0.00210 0.00300 0.00538 0.00838 1.88214 A30 1.90508 0.00095 0.00155 0.00551 0.00707 1.91215 A31 1.89246 -0.00636 -0.00939 -0.00331 -0.01272 1.87974 A32 1.90370 -0.00086 -0.00226 -0.00152 -0.00370 1.90000 A33 1.92180 -0.00160 -0.00197 -0.00610 -0.00803 1.91377 A34 1.92313 0.00402 0.00676 0.00410 0.01066 1.93380 A35 1.93520 0.00412 0.00618 0.00358 0.00952 1.94471 A36 1.88747 0.00068 0.00101 0.00317 0.00395 1.89142 A37 2.09404 0.00373 -0.00897 0.01913 0.01016 2.10420 A38 1.83838 0.00055 -0.00098 0.00336 0.00239 1.84076 A39 1.85378 0.00275 0.00295 0.00441 0.00736 1.86114 A40 1.84319 0.00137 0.00067 0.00349 0.00416 1.84735 A41 1.99207 -0.00292 -0.00538 -0.00580 -0.01116 1.98091 A42 1.85021 0.00413 0.00271 0.00939 0.01209 1.86231 A43 1.92288 -0.00458 -0.00527 -0.00270 -0.00796 1.91493 A44 1.91444 0.00079 0.00072 -0.00829 -0.00761 1.90683 A45 1.92022 0.00154 0.00213 0.00382 0.00595 1.92617 A46 1.95990 0.00193 0.00202 0.00396 0.00591 1.96581 A47 1.89673 0.00346 0.00441 0.01340 0.01783 1.91457 A48 1.84815 -0.00295 -0.00384 -0.01006 -0.01390 1.83425 A49 1.92999 0.00195 0.00155 -0.00451 -0.00306 1.92693 A50 1.95663 0.00404 0.00449 0.01150 0.01598 1.97260 A51 1.88556 -0.00205 -0.00226 -0.00393 -0.00629 1.87927 A52 1.88098 -0.00595 -0.00677 -0.00898 -0.01561 1.86537 A53 1.91148 -0.00045 -0.00018 -0.00572 -0.00587 1.90561 A54 1.89883 0.00246 0.00321 0.01166 0.01475 1.91357 A55 1.99670 -0.00063 -0.00160 -0.00607 -0.00788 1.98882 A56 1.92716 0.00030 0.00133 -0.00308 -0.00181 1.92535 A57 1.86243 0.00064 0.00068 0.00333 0.00391 1.86634 A58 1.89293 -0.00234 -0.00309 -0.00423 -0.00732 1.88560 A59 1.90027 -0.00091 -0.00102 -0.00779 -0.00872 1.89155 A60 1.88091 0.00327 0.00421 0.01963 0.02379 1.90470 A61 1.79430 0.00009 0.00269 -0.00551 -0.00281 1.79149 A62 1.97551 0.00184 -0.00250 0.01202 0.00955 1.98506 A63 1.93172 -0.00197 -0.00164 -0.00834 -0.01005 1.92167 A64 1.96408 -0.00148 -0.00067 -0.00417 -0.00487 1.95921 A65 1.88152 0.00007 0.00069 -0.00257 -0.00186 1.87966 A66 1.91231 0.00123 0.00153 0.00695 0.00846 1.92077 A67 2.00113 -0.00005 -0.00463 0.00484 0.00016 2.00129 A68 1.96414 0.00033 0.00172 -0.00605 -0.00441 1.95973 A69 1.89030 -0.00080 0.00019 -0.00057 -0.00038 1.88992 A70 1.81618 -0.00193 -0.00061 -0.00968 -0.01031 1.80587 A71 1.88685 0.00143 0.00221 0.00696 0.00917 1.89602 A72 1.90172 0.00116 0.00143 0.00502 0.00647 1.90820 A73 1.90592 -0.00593 -0.00923 -0.00166 -0.01091 1.89500 A74 1.92786 -0.00147 -0.00176 -0.00784 -0.00963 1.91823 A75 1.93543 -0.00236 -0.00590 0.00116 -0.00463 1.93080 A76 1.93368 0.00315 0.00519 -0.00063 0.00426 1.93794 A77 1.87678 0.00624 0.01128 0.00863 0.01971 1.89649 A78 1.88363 0.00068 0.00141 0.00083 0.00189 1.88553 A79 1.83653 0.00259 -0.00014 0.00883 0.00868 1.84521 A80 1.86788 0.00387 0.00292 0.00817 0.01109 1.87897 A81 1.84193 0.00033 -0.00095 0.00261 0.00166 1.84360 A82 2.02695 -0.00188 -0.00418 0.00505 0.00085 2.02781 A83 1.84603 0.00379 0.00335 0.00723 0.01058 1.85662 D1 3.04903 0.00014 -0.00013 0.00670 0.00660 3.05563 D2 -1.13671 -0.00196 -0.00346 0.00182 -0.00161 -1.13832 D3 0.95304 0.00091 0.00072 0.01679 0.01751 0.97055 D4 0.95205 0.00225 0.00422 0.00868 0.01296 0.96500 D5 3.04949 0.00015 0.00089 0.00380 0.00474 3.05423 D6 -1.14395 0.00302 0.00507 0.01877 0.02387 -1.12008 D7 -1.16141 0.00169 0.00157 0.01647 0.01802 -1.14339 D8 0.93603 -0.00041 -0.00177 0.01160 0.00981 0.94584 D9 3.02578 0.00246 0.00242 0.02656 0.02894 3.05471 D10 3.04044 0.00251 0.00241 0.05585 0.05823 3.09867 D11 -1.10948 0.00121 0.00063 0.05254 0.05321 -1.05627 D12 1.01381 0.00069 -0.00106 0.04962 0.04856 1.06237 D13 -1.03191 -0.00108 -0.00246 -0.00469 -0.00715 -1.03906 D14 -3.10951 0.00310 0.00341 0.00112 0.00455 -3.10496 D15 1.04546 0.00172 0.00363 -0.00604 -0.00242 1.04304 D16 -0.90327 0.00026 -0.00028 -0.00961 -0.00985 -0.91312 D17 -3.05679 0.00246 0.00256 0.01057 0.01311 -3.04367 D18 1.18285 -0.00019 -0.00075 -0.00651 -0.00722 1.17563 D19 -3.00970 0.00165 0.00186 -0.00191 -0.00003 -3.00973 D20 1.11998 0.00384 0.00470 0.01827 0.02294 1.14291 D21 -0.92357 0.00119 0.00140 0.00119 0.00260 -0.92097 D22 1.18568 -0.00141 -0.00156 -0.02030 -0.02182 1.16386 D23 -0.96784 0.00079 0.00128 -0.00012 0.00115 -0.96669 D24 -3.01139 -0.00187 -0.00203 -0.01720 -0.01919 -3.03057 D25 1.00522 0.00059 0.00154 0.00581 0.00732 1.01255 D26 3.10020 -0.00071 -0.00129 0.00049 -0.00079 3.09941 D27 -1.08632 0.00046 -0.00004 0.00500 0.00498 -1.08135 D28 0.91323 0.00002 0.00027 0.01417 0.01441 0.92765 D29 -1.19681 0.00243 0.00356 0.02600 0.02953 -1.16727 D30 3.00777 -0.00112 -0.00108 0.00905 0.00794 3.01571 D31 3.04958 -0.00204 -0.00292 -0.00478 -0.00765 3.04193 D32 0.93954 0.00036 0.00038 0.00706 0.00747 0.94701 D33 -1.13907 -0.00319 -0.00426 -0.00990 -0.01412 -1.15319 D34 -1.16876 0.00140 0.00177 0.01653 0.01832 -1.15044 D35 3.00439 0.00381 0.00506 0.02836 0.03344 3.03783 D36 0.92578 0.00026 0.00042 0.01141 0.01184 0.93762 D37 -3.07713 0.00081 0.00063 0.03485 0.03554 -3.04159 D38 1.05270 0.00302 0.00365 0.05491 0.05851 1.11121 D39 -1.02476 0.00101 0.00087 0.03978 0.04065 -0.98411 D40 -3.04106 0.00048 0.00119 -0.01059 -0.00941 -3.05047 D41 -0.93772 -0.00146 -0.00264 -0.01512 -0.01778 -0.95550 D42 1.15341 -0.00026 -0.00030 -0.01240 -0.01274 1.14067 D43 -0.92129 -0.00015 0.00066 -0.02042 -0.01973 -0.94102 D44 1.18205 -0.00209 -0.00316 -0.02495 -0.02810 1.15395 D45 -3.01001 -0.00089 -0.00082 -0.02223 -0.02306 -3.03307 D46 1.15243 0.00138 0.00256 -0.00943 -0.00685 1.14558 D47 -3.02741 -0.00056 -0.00127 -0.01396 -0.01522 -3.04263 D48 -0.93629 0.00064 0.00107 -0.01125 -0.01018 -0.94647 D49 -1.01842 0.00155 0.00122 0.06098 0.06217 -0.95624 D50 3.14109 0.00252 0.00287 0.06940 0.07222 -3.06987 D51 1.06127 0.00318 0.00337 0.07029 0.07374 1.13501 D52 -1.04645 -0.00014 -0.00014 -0.06044 -0.06056 -1.10701 D53 -3.14096 -0.00074 -0.00125 -0.06256 -0.06382 3.07841 D54 1.07362 -0.00010 0.00011 -0.06189 -0.06170 1.01193 D55 3.09343 0.00065 0.00096 -0.05386 -0.05293 3.04051 D56 0.99892 0.00006 -0.00015 -0.05597 -0.05618 0.94274 D57 -1.06968 0.00070 0.00120 -0.05530 -0.05406 -1.12374 D58 1.05311 -0.00103 -0.00094 -0.06334 -0.06431 0.98880 D59 -1.04140 -0.00162 -0.00206 -0.06545 -0.06757 -1.10897 D60 -3.11000 -0.00098 -0.00070 -0.06478 -0.06545 3.10774 D61 1.01161 0.00116 0.00186 0.00780 0.00966 1.02127 D62 -3.09176 -0.00141 -0.00165 0.00077 -0.00089 -3.09266 D63 -1.07234 0.00103 0.00118 0.01028 0.01144 -1.06090 D64 -3.13851 -0.00080 -0.00055 -0.01467 -0.01521 3.12947 D65 -1.05617 -0.00335 -0.00484 -0.01612 -0.02125 -1.07742 D66 1.03287 0.00274 0.00399 -0.00721 -0.00293 1.02994 D67 2.85344 -0.00226 -0.00014 -0.09996 -0.10006 2.75339 D68 -1.30635 -0.00302 -0.00052 -0.10218 -0.10270 -1.40905 D69 0.84817 -0.00155 -0.00166 -0.09057 -0.09227 0.75590 D70 -1.18180 0.00141 0.00243 0.02292 0.02533 -1.15647 D71 0.91772 -0.00209 -0.00208 0.01613 0.01403 0.93175 D72 3.00976 0.00208 0.00312 0.03500 0.03809 3.04785 D73 0.98424 0.00128 0.00188 0.02041 0.02228 1.00652 D74 3.08376 -0.00223 -0.00263 0.01362 0.01098 3.09474 D75 -1.10738 0.00194 0.00257 0.03249 0.03504 -1.07234 D76 3.01053 -0.00095 -0.00112 0.00563 0.00449 3.01502 D77 -1.17314 -0.00446 -0.00563 -0.00117 -0.00681 -1.17994 D78 0.91890 -0.00028 -0.00043 0.01771 0.01725 0.93616 D79 3.05841 -0.00052 -0.00113 0.00003 -0.00112 3.05729 D80 0.91888 0.00042 0.00032 0.00987 0.01028 0.92915 D81 -1.11975 0.00074 0.00114 0.01147 0.01254 -1.10721 D82 -1.08751 0.00040 0.00048 -0.00629 -0.00573 -1.09324 D83 1.05679 -0.00357 -0.00436 -0.01298 -0.01732 1.03947 D84 3.12430 -0.00017 -0.00026 -0.00083 -0.00118 3.12312 D85 -0.82797 -0.00034 -0.00034 -0.03172 -0.03204 -0.86001 D86 -2.96901 0.00298 0.00390 -0.01929 -0.01537 -2.98437 D87 1.27468 -0.00142 -0.00213 -0.04291 -0.04506 1.22962 D88 -2.97216 -0.00266 -0.00247 -0.03726 -0.03971 -3.01187 D89 1.16999 0.00066 0.00177 -0.02483 -0.02304 1.14696 D90 -0.86950 -0.00375 -0.00426 -0.04846 -0.05273 -0.92224 D91 1.24801 -0.00195 -0.00228 -0.04290 -0.04522 1.20279 D92 -0.89302 0.00138 0.00196 -0.03047 -0.02855 -0.92157 D93 -2.93252 -0.00303 -0.00407 -0.05409 -0.05825 -2.99077 D94 0.96092 0.00062 0.00099 0.01604 0.01729 0.97821 D95 3.08868 0.00158 0.00128 0.01156 0.01279 3.10148 D96 -1.12337 -0.00095 -0.00092 0.00613 0.00499 -1.11837 D97 2.83002 0.00168 -0.00063 0.03097 0.03028 2.86030 D98 0.69888 0.00019 0.00103 0.02218 0.02312 0.72200 D99 -1.41184 -0.00047 -0.00093 0.01784 0.01685 -1.39499 D100 -1.29367 -0.00017 -0.00247 0.01943 0.01698 -1.27669 D101 2.85838 -0.00167 -0.00081 0.01064 0.00982 2.86819 D102 0.74765 -0.00233 -0.00277 0.00630 0.00355 0.75120 D103 0.74851 0.00192 0.00028 0.03619 0.03645 0.78496 D104 -1.38263 0.00042 0.00193 0.02740 0.02929 -1.35334 D105 2.78983 -0.00024 -0.00003 0.02306 0.02302 2.81286 D106 -1.03540 -0.00134 -0.00211 0.00174 -0.00047 -1.03587 D107 3.04719 0.00090 0.00121 0.01452 0.01575 3.06293 D108 0.99262 0.00146 0.00172 0.01531 0.01710 1.00972 D109 1.46684 0.00082 -0.00197 0.01259 0.01064 1.47749 D110 -2.74502 -0.00152 -0.00485 -0.00120 -0.00604 -2.75106 D111 -0.64157 -0.00039 -0.00188 0.00090 -0.00097 -0.64254 D112 -2.79130 0.00116 -0.00066 0.01077 0.01012 -2.78118 D113 -0.71998 -0.00118 -0.00354 -0.00301 -0.00656 -0.72655 D114 1.38347 -0.00005 -0.00057 -0.00092 -0.00149 1.38198 D115 -0.69831 0.00113 0.00082 0.00957 0.01036 -0.68795 D116 1.37301 -0.00120 -0.00205 -0.00422 -0.00632 1.36669 D117 -2.80673 -0.00008 0.00091 -0.00212 -0.00125 -2.80797 D118 3.12805 -0.00101 -0.00114 0.05600 0.05489 -3.10025 D119 0.99735 -0.00009 -0.00018 0.06294 0.06273 1.06008 D120 -1.09011 0.00154 0.00321 0.06626 0.06951 -1.02060 D121 0.97524 -0.00002 -0.00001 0.06759 0.06758 1.04282 D122 -1.15546 0.00091 0.00095 0.07452 0.07542 -1.08003 D123 3.04027 0.00254 0.00434 0.07785 0.08220 3.12246 D124 -1.04482 -0.00103 -0.00229 0.06353 0.06126 -0.98356 D125 3.10767 -0.00010 -0.00133 0.07047 0.06910 -3.10642 D126 1.02020 0.00153 0.00206 0.07379 0.07588 1.09608 D127 0.95491 0.00070 0.00173 -0.00219 -0.00048 0.95444 D128 3.13165 -0.00048 -0.00338 -0.00637 -0.00972 3.12193 D129 -1.14195 0.00070 -0.00054 -0.00102 -0.00157 -1.14352 D130 2.96672 0.00062 0.00005 0.01193 0.01188 2.97860 D131 -1.18928 -0.00312 -0.00486 0.00062 -0.00456 -1.19384 D132 0.86535 0.00317 0.00538 0.00640 0.01220 0.87755 Item Value Threshold Converged? Maximum Force 0.007789 0.002500 NO RMS Force 0.002195 0.001667 NO Maximum Displacement 0.410471 0.010000 NO RMS Displacement 0.090837 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534767 0.000000 3 C 2.490744 1.524414 0.000000 4 C 2.867345 2.520475 1.539630 0.000000 5 C 2.378554 2.910694 2.523562 1.532361 0.000000 6 C 3.673965 4.304556 3.903744 2.560045 1.523065 7 O 1.399311 2.356251 3.694442 4.124903 3.591413 8 O 2.421822 1.422138 2.403086 3.761372 4.174730 9 O 3.746633 2.406498 1.428498 2.442608 3.784588 10 O 3.485390 2.985505 2.429411 1.423654 2.402643 11 O 1.417618 2.456563 2.876552 2.435541 1.426599 12 O 4.752263 5.175619 4.380633 2.957682 2.383769 13 C 5.273622 6.384935 7.696246 8.063013 7.128398 14 C 4.965788 6.043805 7.383271 7.569347 6.662004 15 C 3.633746 4.596465 5.963072 6.185820 5.431472 16 C 2.460516 3.730763 4.939042 5.152110 4.253457 17 C 3.257266 4.508898 5.621453 6.027574 5.082475 18 C 3.461713 4.809939 5.567878 5.851836 4.752491 19 O 5.489595 6.332414 7.729553 8.342385 7.621914 20 O 5.998447 6.870674 8.289434 8.518431 7.748405 21 O 3.915274 4.752305 6.014101 5.969909 5.270305 22 O 4.620134 5.890413 7.034946 7.355304 6.307017 23 O 4.688940 5.882441 6.597416 7.035949 6.013881 24 H 1.099382 2.135591 2.734330 3.248162 2.642227 25 H 2.155581 1.097262 2.156071 2.810481 3.329773 26 H 2.764820 2.142227 1.102097 2.168680 2.805511 27 H 3.835760 3.463432 2.163517 1.101210 2.158285 28 H 2.650389 3.301976 2.784141 2.149359 1.102382 29 H 3.884299 4.840110 4.665482 3.491847 2.146980 30 H 3.987993 4.456839 4.181147 2.792982 2.155201 31 H 2.527285 1.925095 3.227162 4.432367 4.642267 32 H 4.427539 3.237439 1.944659 2.611520 4.033377 33 H 4.076580 3.225592 2.514621 1.930422 3.231085 34 H 5.544361 6.028590 5.294932 3.824912 3.220428 35 H 6.297086 7.459641 8.741197 9.052688 8.037447 36 H 5.267000 6.491724 7.713723 7.694332 6.630726 37 H 3.807786 4.461070 5.938899 6.398778 5.872156 38 H 2.658616 4.085628 5.070897 4.957866 3.825645 39 H 3.381845 4.339015 5.526572 6.202781 5.486224 40 H 3.864130 5.338864 5.995279 6.001367 4.705501 41 H 2.821638 4.070423 4.642209 4.980113 3.981255 42 H 5.881482 6.729202 8.059104 8.747206 8.011637 43 H 6.823557 7.761421 9.168266 9.384851 8.541444 44 H 4.780149 5.471702 6.783894 6.787551 6.180645 45 H 5.025114 6.189945 6.696164 7.075883 6.038199 6 7 8 9 10 6 C 0.000000 7 O 4.653029 0.000000 8 O 5.636590 2.819725 0.000000 9 O 4.993378 4.755269 2.859506 0.000000 10 O 2.885570 4.438610 4.307553 2.811450 0.000000 11 O 2.365077 2.295972 3.682238 4.167025 2.891432 12 O 1.428225 5.891450 6.441023 5.302744 3.435640 13 C 7.804558 4.102482 6.353971 8.784493 8.396134 14 C 7.173606 3.706794 6.269236 8.428924 7.665288 15 C 6.073366 2.319971 4.920199 6.954938 6.229811 16 C 5.034497 1.433796 4.141654 6.109437 5.494428 17 C 5.970317 2.504584 4.553560 6.828648 6.637624 18 C 5.590787 3.313846 4.947051 6.891457 6.716310 19 O 8.498159 4.255724 6.012077 8.666015 8.674380 20 O 8.235027 4.652514 7.026369 9.193273 8.435122 21 O 5.651561 2.818903 5.382797 6.927752 5.718400 22 O 7.006138 3.727207 5.919653 8.240599 7.887839 23 O 6.893851 4.512841 5.748125 7.856714 7.997122 24 H 4.001147 2.070528 2.596497 4.059761 4.195483 25 H 4.496664 2.560600 2.075223 2.622009 2.713667 26 H 4.243250 4.039210 2.581110 2.066454 3.370082 27 H 2.847386 5.156118 4.547969 2.739977 2.073222 28 H 2.136271 3.935564 4.321888 4.114907 3.341618 29 H 1.098908 4.676966 6.102373 5.878206 3.869019 30 H 1.096377 4.791510 5.863585 5.092978 2.541078 31 H 6.037135 2.401941 0.972520 3.727253 4.839760 32 H 5.127890 5.558737 3.686585 0.972469 3.107073 33 H 3.796582 5.005956 4.368942 2.360413 0.971741 34 H 1.943153 6.587971 7.332980 6.169350 4.072684 35 H 8.614363 5.166199 7.434497 9.859023 9.393081 36 H 6.925743 4.168343 6.899361 8.845307 7.782519 37 H 6.692928 2.409868 4.521746 6.771893 6.416812 38 H 4.323589 2.083109 4.779851 6.332941 5.278901 39 H 6.567618 2.599408 4.046815 6.602674 6.842446 40 H 5.255507 3.776967 5.714296 7.382642 6.809893 41 H 4.984346 3.089339 4.240410 5.973519 5.975261 42 H 8.948018 4.774055 6.282587 9.012424 9.209658 43 H 8.980952 5.496832 7.880336 10.108480 9.342042 44 H 6.532997 3.613350 6.002593 7.589183 6.419567 45 H 6.878848 5.094782 6.098523 7.971522 8.152212 11 12 13 14 15 11 O 0.000000 12 O 3.607135 0.000000 13 C 5.814063 9.090047 0.000000 14 C 5.269660 8.546298 1.529697 0.000000 15 C 4.008471 7.455332 2.507810 1.524238 0.000000 16 C 2.901698 6.334162 2.930994 2.566503 1.536805 17 C 3.937102 7.125015 2.417945 2.921912 2.567907 18 C 3.945676 6.542386 3.660607 4.238405 3.916749 19 O 6.309355 9.768211 1.413285 2.407510 2.953259 20 O 6.327643 9.642403 2.466562 1.427064 2.371258 21 O 3.887231 7.076128 3.760125 2.420973 1.424753 22 O 5.126529 8.192791 1.411014 2.398833 2.857019 23 O 5.312331 7.729015 4.014714 5.000133 4.949966 24 H 2.067202 4.892544 5.331133 5.320153 4.172530 25 H 2.743441 5.461276 6.571222 6.003796 4.488931 26 H 3.289473 4.550323 7.785258 7.675601 6.351979 27 H 3.371766 2.677177 9.025279 8.588428 7.238011 28 H 2.074453 2.578736 7.200700 6.955786 5.833671 29 H 2.549763 2.088543 7.306267 6.707411 5.790663 30 H 2.645348 2.094226 8.003868 7.182992 6.033417 31 H 3.863677 6.991407 5.603312 5.529038 4.224633 32 H 4.697845 5.169510 9.576304 9.251380 7.794832 33 H 3.727443 4.154650 9.050009 8.340168 6.860884 34 H 4.294852 0.969567 9.598721 8.977189 7.958693 35 H 6.749753 9.885352 1.098850 2.171903 3.463029 36 H 5.298758 8.285310 2.137382 1.098944 2.152161 37 H 4.475359 8.044038 2.793606 2.122595 1.098514 38 H 2.536686 5.646604 3.494900 2.952570 2.142205 39 H 4.384870 7.676674 2.731621 3.414679 2.952209 40 H 3.956107 6.204222 3.914629 4.301020 4.118345 41 H 3.383279 5.825417 4.538707 4.959916 4.327729 42 H 6.776449 10.152533 1.920646 3.232188 3.777728 43 H 7.133471 10.377980 2.600820 1.954284 3.219068 44 H 4.811498 7.956700 3.985991 2.542620 1.928894 45 H 5.551592 7.555895 4.954530 5.879823 5.763252 16 17 18 19 20 16 C 0.000000 17 C 1.556003 0.000000 18 C 2.594952 1.526489 0.000000 19 O 3.469259 2.891983 4.248082 0.000000 20 O 3.769234 4.224688 5.618989 2.826283 0.000000 21 O 2.397419 3.775832 4.916732 4.291960 2.840731 22 O 2.486557 1.437263 2.327639 2.350133 3.676006 23 O 3.819404 2.400825 1.429515 4.418895 6.307588 24 H 2.781385 3.036449 2.838091 5.539774 6.478061 25 H 3.949401 4.995851 5.520436 6.505924 6.650978 26 H 5.155929 5.546133 5.253909 7.808745 8.689085 27 H 6.132944 6.897606 6.540875 9.323889 9.580110 28 H 4.473081 4.973433 4.339736 7.695801 8.153454 29 H 4.736285 5.579835 5.114543 8.146773 7.835721 30 H 5.231506 6.382278 6.236524 8.681057 8.100282 31 H 3.647111 4.050369 4.715164 5.159548 6.199842 32 H 6.858660 7.519293 7.421480 9.503983 10.071770 33 H 6.186432 7.296421 7.420471 9.207308 9.037327 34 H 6.917967 7.756621 7.178792 10.366922 10.045646 35 H 3.921104 3.310696 4.319136 2.061960 2.803019 36 H 2.880474 3.289491 4.326394 3.334152 2.073255 37 H 2.152446 2.936970 4.395881 2.676622 2.517221 38 H 1.096657 2.189515 2.716176 4.323109 4.207260 39 H 2.167532 1.097819 2.146226 2.632915 4.509348 40 H 2.853776 2.164213 1.100068 4.799296 5.727260 41 H 2.845434 2.169658 1.095173 4.965288 6.304436 42 H 4.008129 3.069605 4.199277 0.972818 3.740213 43 H 4.492304 4.723664 6.043100 3.035231 0.970737 44 H 3.227140 4.473410 5.727015 4.393647 2.431392 45 H 4.512954 3.226586 1.940772 5.388016 7.219789 21 22 23 24 25 21 O 0.000000 22 O 4.104569 0.000000 23 O 6.110473 2.692258 0.000000 24 H 4.705919 4.448944 3.921330 0.000000 25 H 4.377313 6.279268 6.669587 3.042229 0.000000 26 H 6.600303 6.975183 6.122281 2.549007 3.052625 27 H 7.033695 8.229015 7.645698 4.012105 3.823523 28 H 5.901665 6.208689 5.459380 2.434752 3.992005 29 H 5.422141 6.457556 6.408690 4.109747 5.084379 30 H 5.373037 7.375226 7.604858 4.563461 4.376692 31 H 4.803277 5.325699 5.492804 2.804428 2.297775 32 H 7.753869 8.943592 8.348852 4.609028 3.532971 33 H 6.372000 8.587822 8.647159 4.755638 2.873520 34 H 7.466914 8.728185 8.378963 5.734694 6.225302 35 H 4.568633 2.001497 4.456522 6.304193 7.652105 36 H 2.617251 2.638122 5.154464 5.605086 6.465933 37 H 2.064590 3.332002 5.286992 4.358954 4.294997 38 H 2.490002 2.900046 4.075999 2.991190 4.286966 39 H 4.255299 2.077397 2.607207 3.100286 4.869646 40 H 4.915993 2.580617 2.093471 3.369549 5.972292 41 H 5.193411 3.304269 2.060285 1.972941 4.909633 42 H 5.163119 2.457861 4.051204 5.755737 7.032390 43 H 3.720811 3.900343 6.581634 7.222808 7.589180 44 H 0.971885 4.618596 6.835064 5.588705 4.985271 45 H 6.839072 3.598327 0.970101 4.130595 7.062534 26 27 28 29 30 26 H 0.000000 27 H 2.447318 0.000000 28 H 2.613859 2.429369 0.000000 29 H 4.893961 3.838630 2.474046 0.000000 30 H 4.759954 3.206817 3.050183 1.780183 0.000000 31 H 3.461924 5.319565 4.844451 6.384214 6.202867 32 H 2.265580 2.494293 4.242990 6.072142 5.299826 33 H 3.494482 2.318894 4.051877 4.812235 3.457290 34 H 5.513132 3.550168 3.468803 2.326338 2.317107 35 H 8.797373 9.993959 8.069957 8.021320 8.827413 36 H 8.000984 8.670149 6.919913 6.325270 6.937103 37 H 6.346774 7.471371 6.278884 6.549836 6.630685 38 H 5.305359 5.882762 4.077167 3.864182 4.534572 39 H 5.402385 7.073955 5.355069 6.322347 6.971646 40 H 5.742815 6.651071 4.316267 4.594084 5.912795 41 H 4.229362 5.599945 3.453555 4.669535 5.707916 42 H 8.010416 9.676176 7.958366 8.576809 9.231167 43 H 9.517120 10.431334 8.890749 8.501922 8.880728 44 H 7.417812 7.863511 6.847337 6.323477 6.168369 45 H 6.097918 7.559720 5.333626 6.389351 7.694549 31 32 33 34 35 31 H 0.000000 32 H 4.602691 0.000000 33 H 4.975768 2.587224 0.000000 34 H 7.841553 6.027032 4.789975 0.000000 35 H 6.688845 10.635743 10.078852 10.339684 0.000000 36 H 6.253369 9.613825 8.541918 8.616696 2.433443 37 H 3.693987 7.669806 6.918356 8.620483 3.802900 38 H 4.446850 6.997898 6.086605 6.131829 4.322326 39 H 3.453171 7.328739 7.383557 8.389152 3.674792 40 H 5.524638 7.866898 7.606950 6.722896 4.425709 41 H 4.201181 6.439587 6.632827 6.549201 5.304623 42 H 5.474228 9.811496 9.733830 10.782934 2.296097 43 H 7.045108 10.977342 9.968792 10.751010 2.535494 44 H 5.343858 8.450249 7.006883 8.315922 4.694273 45 H 5.984853 8.360559 8.801938 8.202529 5.357168 36 37 38 39 40 36 H 0.000000 37 H 3.033429 0.000000 38 H 2.851265 3.025371 0.000000 39 H 4.040031 2.907047 3.059301 0.000000 40 H 4.105666 4.823448 2.549859 3.061594 0.000000 41 H 5.102631 4.711281 2.953662 2.505886 1.776357 42 H 4.036024 3.526670 4.848136 2.672524 4.836730 43 H 2.337001 3.408435 4.868159 5.035238 6.094189 44 H 2.830488 2.260103 3.417359 4.856161 5.753799 45 H 5.950461 6.138174 4.631446 3.448638 2.370270 41 42 43 44 45 41 H 0.000000 42 H 4.946949 0.000000 43 H 6.838080 3.821570 0.000000 44 H 6.065885 5.333692 3.312658 0.000000 45 H 2.219292 5.000987 7.498609 7.617731 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972425 -0.008712 0.502414 2 6 0 1.851679 -0.893909 1.396198 3 6 0 3.264028 -0.321057 1.426969 4 6 0 3.793494 -0.102100 -0.002082 5 6 0 2.805025 0.739041 -0.816661 6 6 0 3.192617 0.897465 -2.281039 7 8 0 -0.275298 -0.636193 0.415651 8 8 0 1.327667 -0.919814 2.718022 9 8 0 4.114854 -1.212233 2.149816 10 8 0 3.972031 -1.354867 -0.654378 11 8 0 1.506505 0.148452 -0.801310 12 8 0 4.429285 1.610380 -2.328250 13 6 0 -4.264196 0.176342 -0.093106 14 6 0 -3.663898 -0.832288 -1.074066 15 6 0 -2.256376 -1.223509 -0.639173 16 6 0 -1.348612 -0.026837 -0.314043 17 6 0 -2.096923 1.081447 0.481497 18 6 0 -1.450154 2.462400 0.412019 19 8 0 -4.460133 -0.439517 1.163756 20 8 0 -4.419707 -2.039286 -1.165832 21 8 0 -1.621653 -1.995689 -1.654449 22 8 0 -3.425282 1.308405 -0.018180 23 8 0 -2.206610 3.361050 1.226706 24 1 0 0.894100 0.971932 0.993171 25 1 0 1.875214 -1.907706 0.977099 26 1 0 3.232247 0.646023 1.954570 27 1 0 4.756363 0.429516 0.052056 28 1 0 2.758070 1.745336 -0.368989 29 1 0 2.400598 1.455283 -2.799830 30 1 0 3.281886 -0.090575 -2.747782 31 1 0 0.418942 -1.254945 2.630261 32 1 0 4.978371 -0.771653 2.226775 33 1 0 4.549825 -1.876775 -0.072960 34 1 0 4.667626 1.693186 -3.264411 35 1 0 -5.222984 0.555340 -0.473315 36 1 0 -3.616203 -0.350448 -2.060592 37 1 0 -2.360055 -1.835833 0.266941 38 1 0 -0.977204 0.377466 -1.263386 39 1 0 -2.152218 0.772528 1.533504 40 1 0 -1.416985 2.808380 -0.631699 41 1 0 -0.422961 2.426801 0.790187 42 1 0 -4.766778 0.266687 1.758415 43 1 0 -5.329033 -1.799688 -1.406764 44 1 0 -2.185930 -2.776876 -1.780541 45 1 0 -1.690800 4.180840 1.281299 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3940172 0.1325074 0.1310277 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2287.1446849214 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.85124551 A.U. after 15 cycles Convg = 0.2900D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004405183 RMS 0.001372310 Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.43D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00211 0.00233 0.00371 0.00483 0.00504 Eigenvalues --- 0.00525 0.00971 0.01200 0.01231 0.01248 Eigenvalues --- 0.01312 0.01317 0.01321 0.01332 0.01341 Eigenvalues --- 0.01347 0.01385 0.01388 0.02801 0.02869 Eigenvalues --- 0.02990 0.03126 0.04172 0.04260 0.04410 Eigenvalues --- 0.04553 0.04587 0.04678 0.04718 0.04824 Eigenvalues --- 0.04961 0.05159 0.05199 0.05281 0.05323 Eigenvalues --- 0.05433 0.05536 0.05745 0.05932 0.06041 Eigenvalues --- 0.06373 0.06540 0.06607 0.06829 0.07041 Eigenvalues --- 0.07078 0.07230 0.07464 0.07923 0.08094 Eigenvalues --- 0.08929 0.09045 0.10440 0.10856 0.11053 Eigenvalues --- 0.11394 0.11410 0.12826 0.13593 0.13755 Eigenvalues --- 0.14096 0.14737 0.15809 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16041 0.16096 Eigenvalues --- 0.16398 0.16935 0.17242 0.17813 0.18522 Eigenvalues --- 0.18863 0.19243 0.19551 0.20145 0.20403 Eigenvalues --- 0.21986 0.22731 0.25195 0.25657 0.26277 Eigenvalues --- 0.26557 0.26825 0.26944 0.27293 0.27411 Eigenvalues --- 0.27715 0.29177 0.31102 0.34038 0.34132 Eigenvalues --- 0.34234 0.34271 0.34276 0.34369 0.34386 Eigenvalues --- 0.34410 0.34500 0.34546 0.34605 0.34682 Eigenvalues --- 0.35288 0.35586 0.37578 0.38020 0.38256 Eigenvalues --- 0.38406 0.40093 0.40521 0.41204 0.41253 Eigenvalues --- 0.41305 0.41360 0.41602 0.41682 0.42000 Eigenvalues --- 0.43285 0.50932 0.51133 0.51242 0.51264 Eigenvalues --- 0.51306 0.51339 0.51356 0.515131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.772 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.20457 -1.20457 Cosine: 0.985 > 0.970 Length: 1.015 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.371 Iteration 1 RMS(Cart)= 0.11755172 RMS(Int)= 0.00249072 Iteration 2 RMS(Cart)= 0.00566975 RMS(Int)= 0.00012678 Iteration 3 RMS(Cart)= 0.00001655 RMS(Int)= 0.00012641 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012641 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90029 0.00009 -0.00068 0.00086 0.00017 2.90045 R2 2.64431 -0.00308 -0.00353 -0.00338 -0.00691 2.63741 R3 2.67891 -0.00247 -0.00369 -0.00421 -0.00792 2.67099 R4 2.07753 0.00322 0.00146 0.00619 0.00765 2.08518 R5 2.88072 -0.00201 -0.00402 -0.00074 -0.00470 2.87602 R6 2.68745 -0.00160 -0.00088 -0.00258 -0.00346 2.68399 R7 2.07352 0.00018 0.00051 -0.00002 0.00049 2.07402 R8 2.90948 -0.00151 -0.00214 0.00046 -0.00167 2.90781 R9 2.69947 0.00043 0.00047 0.00051 0.00098 2.70045 R10 2.08266 0.00040 0.00103 0.00006 0.00109 2.08375 R11 2.89574 -0.00112 -0.00381 0.00143 -0.00236 2.89338 R12 2.69032 -0.00199 -0.00079 -0.00348 -0.00426 2.68605 R13 2.08099 0.00106 0.00116 0.00154 0.00270 2.08369 R14 2.87818 -0.00096 -0.00213 0.00016 -0.00196 2.87621 R15 2.69588 -0.00073 -0.00153 -0.00090 -0.00249 2.69339 R16 2.08320 0.00115 0.00135 0.00175 0.00309 2.08629 R17 2.69895 -0.00073 -0.00003 -0.00155 -0.00158 2.69738 R18 2.07663 0.00064 0.00091 0.00073 0.00164 2.07828 R19 2.07185 0.00015 0.00034 -0.00003 0.00030 2.07216 R20 2.70948 -0.00035 0.00147 -0.00133 0.00014 2.70962 R21 1.83780 -0.00104 -0.00106 -0.00101 -0.00207 1.83573 R22 1.83770 -0.00124 -0.00115 -0.00128 -0.00242 1.83528 R23 1.83632 -0.00025 -0.00109 0.00031 -0.00078 1.83554 R24 1.83222 -0.00122 -0.00131 -0.00115 -0.00246 1.82976 R25 2.89071 -0.00099 -0.00331 0.00193 -0.00116 2.88955 R26 2.67072 -0.00284 -0.00203 -0.00419 -0.00622 2.66451 R27 2.66643 -0.00350 -0.00443 -0.00109 -0.00538 2.66105 R28 2.07653 0.00127 0.00142 0.00195 0.00337 2.07990 R29 2.88039 -0.00175 -0.00440 0.00105 -0.00337 2.87703 R30 2.69676 -0.00109 -0.00037 -0.00197 -0.00234 2.69442 R31 2.07670 0.00093 0.00102 0.00146 0.00248 2.07919 R32 2.90414 -0.00115 -0.00358 -0.00329 -0.00702 2.89712 R33 2.69239 -0.00191 -0.00064 -0.00342 -0.00405 2.68834 R34 2.07589 0.00030 0.00044 0.00036 0.00080 2.07669 R35 2.94042 -0.00227 0.00212 -0.00992 -0.00800 2.93242 R36 2.07238 -0.00002 0.00025 -0.00029 -0.00004 2.07234 R37 2.88465 -0.00233 -0.00164 -0.00407 -0.00570 2.87894 R38 2.71603 0.00105 0.00024 0.00119 0.00148 2.71751 R39 2.07458 0.00004 0.00050 -0.00039 0.00011 2.07469 R40 2.70139 -0.00234 -0.00100 -0.00422 -0.00522 2.69618 R41 2.07883 0.00072 0.00110 0.00071 0.00182 2.08065 R42 2.06958 0.00168 0.00039 0.00328 0.00367 2.07325 R43 1.83836 -0.00085 -0.00088 -0.00082 -0.00170 1.83666 R44 1.83443 -0.00119 -0.00125 -0.00113 -0.00237 1.83205 R45 1.83660 -0.00090 -0.00105 -0.00079 -0.00184 1.83475 R46 1.83323 -0.00125 -0.00137 -0.00116 -0.00253 1.83070 A1 1.86325 -0.00233 -0.00425 -0.00566 -0.00985 1.85340 A2 1.96457 0.00029 0.00037 -0.00153 -0.00126 1.96332 A3 1.87059 0.00204 0.00361 0.00916 0.01279 1.88338 A4 1.90564 0.00050 -0.00022 0.00429 0.00404 1.90969 A5 1.94351 0.00043 0.00466 -0.00052 0.00417 1.94767 A6 1.91610 -0.00093 -0.00395 -0.00570 -0.00960 1.90650 A7 1.90265 -0.00003 -0.00112 0.00151 0.00037 1.90302 A8 1.91845 -0.00010 -0.00243 -0.00237 -0.00478 1.91367 A9 1.89943 -0.00103 -0.00280 -0.00791 -0.01077 1.88865 A10 1.90653 -0.00091 -0.00122 -0.00070 -0.00198 1.90455 A11 1.91244 0.00021 -0.00209 -0.00277 -0.00492 1.90753 A12 1.92419 0.00185 0.00960 0.01213 0.02176 1.94594 A13 1.93191 -0.00048 -0.00421 -0.00070 -0.00503 1.92689 A14 1.90456 -0.00013 -0.00320 -0.00620 -0.00967 1.89489 A15 1.88882 -0.00074 -0.00120 -0.00078 -0.00191 1.88691 A16 1.93218 -0.00084 -0.00421 -0.00891 -0.01330 1.91888 A17 1.90654 0.00048 0.00362 0.00561 0.00923 1.91576 A18 1.89902 0.00175 0.00965 0.01141 0.02115 1.92016 A19 1.92798 0.00016 -0.00082 0.00753 0.00668 1.93466 A20 1.92118 -0.00016 -0.00097 -0.00340 -0.00439 1.91679 A21 1.90045 -0.00001 0.00064 -0.00095 -0.00030 1.90014 A22 1.89691 -0.00068 -0.00449 0.00010 -0.00436 1.89255 A23 1.90198 -0.00057 -0.00228 -0.00696 -0.00923 1.89275 A24 1.91525 0.00126 0.00805 0.00367 0.01170 1.92695 A25 1.98673 -0.00116 -0.00299 -0.00414 -0.00711 1.97962 A26 1.93284 0.00038 -0.00069 0.00340 0.00266 1.93550 A27 1.88880 -0.00041 -0.00192 -0.00387 -0.00579 1.88302 A28 1.85985 -0.00032 -0.00088 0.00012 -0.00076 1.85908 A29 1.88214 0.00107 0.00375 0.00242 0.00612 1.88826 A30 1.91215 0.00053 0.00316 0.00237 0.00552 1.91767 A31 1.87974 -0.00335 -0.00569 -0.00592 -0.01163 1.86811 A32 1.90000 -0.00064 -0.00165 -0.00212 -0.00374 1.89626 A33 1.91377 -0.00102 -0.00359 -0.00561 -0.00921 1.90457 A34 1.93380 0.00236 0.00477 0.00738 0.01208 1.94587 A35 1.94471 0.00210 0.00425 0.00320 0.00730 1.95201 A36 1.89142 0.00046 0.00177 0.00279 0.00444 1.89586 A37 2.10420 -0.00441 0.00454 -0.01486 -0.01031 2.09389 A38 1.84076 0.00024 0.00107 0.00120 0.00227 1.84303 A39 1.86114 0.00172 0.00329 0.00501 0.00830 1.86944 A40 1.84735 -0.00017 0.00186 -0.00253 -0.00067 1.84668 A41 1.98091 -0.00139 -0.00499 -0.00732 -0.01238 1.96853 A42 1.86231 0.00242 0.00541 0.00747 0.01287 1.87518 A43 1.91493 -0.00225 -0.00356 -0.00560 -0.00915 1.90577 A44 1.90683 -0.00012 -0.00340 0.00149 -0.00208 1.90475 A45 1.92617 0.00110 0.00266 0.00412 0.00684 1.93301 A46 1.96581 0.00120 0.00264 0.00221 0.00488 1.97069 A47 1.91457 0.00161 0.00797 0.00568 0.01365 1.92821 A48 1.83425 -0.00144 -0.00621 -0.00771 -0.01389 1.82036 A49 1.92693 0.00064 -0.00137 0.00388 0.00220 1.92913 A50 1.97260 0.00234 0.00714 0.01021 0.01747 1.99007 A51 1.87927 -0.00093 -0.00281 -0.00673 -0.00962 1.86965 A52 1.86537 -0.00308 -0.00698 -0.00807 -0.01492 1.85045 A53 1.90561 -0.00020 -0.00262 -0.00570 -0.00824 1.89737 A54 1.91357 0.00121 0.00659 0.00612 0.01255 1.92612 A55 1.98882 -0.00082 -0.00352 -0.01486 -0.01902 1.96980 A56 1.92535 0.00050 -0.00081 -0.00183 -0.00262 1.92273 A57 1.86634 0.00021 0.00175 0.00754 0.00916 1.87550 A58 1.88560 -0.00116 -0.00327 -0.00130 -0.00453 1.88107 A59 1.89155 -0.00027 -0.00390 -0.00173 -0.00546 1.88609 A60 1.90470 0.00168 0.01064 0.01347 0.02400 1.92870 A61 1.79149 0.00354 -0.00125 0.02611 0.02505 1.81655 A62 1.98506 -0.00362 0.00427 -0.02198 -0.01733 1.96773 A63 1.92167 -0.00073 -0.00449 -0.00680 -0.01158 1.91009 A64 1.95921 -0.00003 -0.00218 -0.00796 -0.01085 1.94835 A65 1.87966 -0.00006 -0.00083 0.00663 0.00610 1.88576 A66 1.92077 0.00113 0.00378 0.00601 0.00985 1.93063 A67 2.00129 -0.00277 0.00007 -0.00976 -0.00939 1.99191 A68 1.95973 -0.00013 -0.00197 -0.00889 -0.01136 1.94837 A69 1.88992 0.00038 -0.00017 -0.00226 -0.00241 1.88751 A70 1.80587 0.00144 -0.00461 0.01840 0.01389 1.81976 A71 1.89602 0.00062 0.00410 -0.00078 0.00314 1.89916 A72 1.90820 0.00061 0.00290 0.00454 0.00752 1.91572 A73 1.89500 -0.00289 -0.00488 -0.00339 -0.00827 1.88673 A74 1.91823 -0.00151 -0.00431 -0.01060 -0.01499 1.90323 A75 1.93080 -0.00239 -0.00207 -0.00915 -0.01122 1.91957 A76 1.93794 0.00200 0.00191 0.00547 0.00717 1.94511 A77 1.89649 0.00416 0.00881 0.01680 0.02557 1.92206 A78 1.88553 0.00071 0.00085 0.00114 0.00166 1.88719 A79 1.84521 0.00189 0.00388 0.00754 0.01142 1.85663 A80 1.87897 0.00242 0.00496 0.00761 0.01257 1.89154 A81 1.84360 -0.00011 0.00074 -0.00045 0.00029 1.84389 A82 2.02781 -0.00045 0.00038 -0.00494 -0.00478 2.02302 A83 1.85662 0.00249 0.00473 0.00789 0.01262 1.86924 D1 3.05563 0.00050 0.00295 0.01405 0.01705 3.07268 D2 -1.13832 -0.00069 -0.00072 0.01269 0.01199 -1.12633 D3 0.97055 0.00088 0.00783 0.02117 0.02901 0.99956 D4 0.96500 0.00124 0.00579 0.01335 0.01918 0.98418 D5 3.05423 0.00004 0.00212 0.01198 0.01413 3.06836 D6 -1.12008 0.00161 0.01067 0.02047 0.03115 -1.08893 D7 -1.14339 0.00084 0.00806 0.01524 0.02333 -1.12006 D8 0.94584 -0.00035 0.00439 0.01388 0.01828 0.96412 D9 3.05471 0.00122 0.01294 0.02236 0.03530 3.09001 D10 3.09867 0.00112 0.02604 0.00895 0.03502 3.13369 D11 -1.05627 0.00036 0.02379 0.00617 0.02992 -1.02635 D12 1.06237 -0.00019 0.02171 0.00157 0.02330 1.08566 D13 -1.03906 -0.00077 -0.00320 -0.01523 -0.01839 -1.05745 D14 -3.10496 0.00162 0.00203 -0.01006 -0.00798 -3.11294 D15 1.04304 0.00136 -0.00108 -0.00854 -0.00960 1.03344 D16 -0.91312 0.00017 -0.00441 0.00861 0.00427 -0.90886 D17 -3.04367 0.00161 0.00586 0.02431 0.03016 -3.01352 D18 1.17563 0.00001 -0.00323 0.01456 0.01137 1.18700 D19 -3.00973 0.00086 -0.00001 0.01101 0.01103 -2.99869 D20 1.14291 0.00230 0.01026 0.02670 0.03692 1.17983 D21 -0.92097 0.00070 0.00116 0.01696 0.01814 -0.90283 D22 1.16386 -0.00098 -0.00976 -0.00174 -0.01143 1.15243 D23 -0.96669 0.00046 0.00051 0.01396 0.01446 -0.95223 D24 -3.03057 -0.00114 -0.00858 0.00421 -0.00432 -3.03490 D25 1.01255 0.00020 0.00327 -0.00104 0.00220 1.01474 D26 3.09941 -0.00046 -0.00035 -0.00106 -0.00143 3.09798 D27 -1.08135 0.00036 0.00222 0.00261 0.00489 -1.07646 D28 0.92765 -0.00020 0.00645 -0.02025 -0.01382 0.91383 D29 -1.16727 0.00064 0.01321 -0.02299 -0.00982 -1.17709 D30 3.01571 -0.00081 0.00355 -0.02482 -0.02130 2.99440 D31 3.04193 -0.00124 -0.00342 -0.03451 -0.03786 3.00408 D32 0.94701 -0.00040 0.00334 -0.03726 -0.03386 0.91316 D33 -1.15319 -0.00185 -0.00632 -0.03909 -0.04534 -1.19854 D34 -1.15044 0.00071 0.00819 -0.02237 -0.01415 -1.16459 D35 3.03783 0.00155 0.01495 -0.02511 -0.01015 3.02768 D36 0.93762 0.00010 0.00530 -0.02694 -0.02164 0.91598 D37 -3.04159 0.00092 0.01589 0.04757 0.06358 -2.97801 D38 1.11121 0.00214 0.02616 0.05832 0.08436 1.19557 D39 -0.98411 0.00096 0.01818 0.04963 0.06780 -0.91631 D40 -3.05047 0.00037 -0.00421 0.01254 0.00832 -3.04214 D41 -0.95550 -0.00057 -0.00795 0.01230 0.00435 -0.95115 D42 1.14067 0.00005 -0.00570 0.01481 0.00908 1.14974 D43 -0.94102 -0.00015 -0.00882 0.01305 0.00424 -0.93679 D44 1.15395 -0.00110 -0.01257 0.01282 0.00026 1.15421 D45 -3.03307 -0.00047 -0.01031 0.01532 0.00499 -3.02808 D46 1.14558 0.00064 -0.00306 0.01348 0.01045 1.15603 D47 -3.04263 -0.00030 -0.00681 0.01325 0.00647 -3.03616 D48 -0.94647 0.00032 -0.00455 0.01575 0.01120 -0.93527 D49 -0.95624 0.00175 0.02780 0.08770 0.11550 -0.84075 D50 -3.06987 0.00208 0.03229 0.08047 0.11272 -2.95715 D51 1.13501 0.00244 0.03297 0.08670 0.11972 1.25472 D52 -1.10701 0.00008 -0.02708 -0.00844 -0.03554 -1.14255 D53 3.07841 -0.00045 -0.02854 -0.01264 -0.04118 3.03723 D54 1.01193 -0.00003 -0.02759 -0.01151 -0.03906 0.97287 D55 3.04051 0.00056 -0.02367 -0.01020 -0.03388 3.00662 D56 0.94274 0.00004 -0.02512 -0.01441 -0.03953 0.90321 D57 -1.12374 0.00045 -0.02417 -0.01327 -0.03741 -1.16115 D58 0.98880 -0.00043 -0.02876 -0.01424 -0.04304 0.94576 D59 -1.10897 -0.00095 -0.03021 -0.01844 -0.04868 -1.15765 D60 3.10774 -0.00054 -0.02927 -0.01731 -0.04656 3.06117 D61 1.02127 0.00061 0.00432 0.00176 0.00606 1.02732 D62 -3.09266 -0.00080 -0.00040 -0.00117 -0.00159 -3.09424 D63 -1.06090 0.00055 0.00512 0.00294 0.00804 -1.05285 D64 3.12947 -0.00072 -0.00680 -0.02331 -0.03011 3.09936 D65 -1.07742 -0.00219 -0.00950 -0.02527 -0.03490 -1.11232 D66 1.02994 0.00143 -0.00131 -0.01453 -0.01571 1.01423 D67 2.75339 -0.00103 -0.04474 -0.05901 -0.10339 2.65000 D68 -1.40905 -0.00069 -0.04593 -0.06333 -0.10971 -1.51876 D69 0.75590 -0.00244 -0.04126 -0.07694 -0.11810 0.63779 D70 -1.15647 0.00064 0.01133 -0.01155 -0.00022 -1.15670 D71 0.93175 -0.00128 0.00627 -0.01229 -0.00601 0.92574 D72 3.04785 0.00107 0.01703 -0.00281 0.01422 3.06207 D73 1.00652 0.00057 0.00996 -0.01149 -0.00151 1.00500 D74 3.09474 -0.00135 0.00491 -0.01224 -0.00730 3.08744 D75 -1.07234 0.00100 0.01567 -0.00275 0.01293 -1.05941 D76 3.01502 -0.00062 0.00201 -0.01762 -0.01563 2.99939 D77 -1.17994 -0.00254 -0.00304 -0.01837 -0.02142 -1.20136 D78 0.93616 -0.00019 0.00772 -0.00888 -0.00119 0.93497 D79 3.05729 -0.00038 -0.00050 0.01050 0.00991 3.06721 D80 0.92915 0.00056 0.00460 0.01108 0.01579 0.94495 D81 -1.10721 0.00057 0.00561 0.01565 0.02123 -1.08599 D82 -1.09324 0.00019 -0.00256 0.01065 0.00825 -1.08499 D83 1.03947 -0.00196 -0.00774 0.00606 -0.00162 1.03785 D84 3.12312 -0.00025 -0.00053 0.00928 0.00877 3.13189 D85 -0.86001 -0.00034 -0.01433 -0.01748 -0.03162 -0.89163 D86 -2.98437 0.00138 -0.00687 -0.00386 -0.01070 -2.99508 D87 1.22962 -0.00103 -0.02015 -0.02345 -0.04366 1.18596 D88 -3.01187 -0.00162 -0.01776 -0.02717 -0.04474 -3.05660 D89 1.14696 0.00010 -0.01030 -0.01356 -0.02382 1.12314 D90 -0.92224 -0.00230 -0.02358 -0.03314 -0.05678 -0.97901 D91 1.20279 -0.00122 -0.02022 -0.02686 -0.04700 1.15579 D92 -0.92157 0.00050 -0.01277 -0.01324 -0.02608 -0.94766 D93 -2.99077 -0.00191 -0.02605 -0.03283 -0.05904 -3.04981 D94 0.97821 0.00077 0.00773 0.01709 0.02515 1.00336 D95 3.10148 0.00090 0.00572 0.02271 0.02831 3.12979 D96 -1.11837 -0.00043 0.00223 0.01463 0.01666 -1.10171 D97 2.86030 -0.00131 0.01354 0.03793 0.05120 2.91150 D98 0.72200 0.00084 0.01034 0.05215 0.06218 0.78418 D99 -1.39499 -0.00052 0.00754 0.04514 0.05260 -1.34239 D100 -1.27669 -0.00208 0.00759 0.02457 0.03210 -1.24459 D101 2.86819 0.00007 0.00439 0.03879 0.04309 2.91128 D102 0.75120 -0.00128 0.00159 0.03178 0.03350 0.78471 D103 0.78496 -0.00088 0.01630 0.03891 0.05510 0.84006 D104 -1.35334 0.00127 0.01310 0.05312 0.06609 -1.28725 D105 2.81286 -0.00008 0.01029 0.04611 0.05650 2.86936 D106 -1.03587 -0.00059 -0.00021 0.00866 0.00823 -1.02764 D107 3.06293 0.00090 0.00704 0.02938 0.03661 3.09955 D108 1.00972 0.00095 0.00765 0.02478 0.03246 1.04218 D109 1.47749 -0.00291 0.00476 -0.08427 -0.07955 1.39794 D110 -2.75106 -0.00307 -0.00270 -0.07363 -0.07627 -2.82733 D111 -0.64254 -0.00213 -0.00043 -0.07507 -0.07560 -0.71814 D112 -2.78118 -0.00082 0.00453 -0.07102 -0.06648 -2.84766 D113 -0.72655 -0.00099 -0.00293 -0.06038 -0.06320 -0.78975 D114 1.38198 -0.00005 -0.00067 -0.06182 -0.06253 1.31945 D115 -0.68795 -0.00014 0.00463 -0.06375 -0.05924 -0.74719 D116 1.36669 -0.00031 -0.00283 -0.05311 -0.05596 1.31073 D117 -2.80797 0.00063 -0.00056 -0.05455 -0.05529 -2.86326 D118 -3.10025 -0.00026 0.02454 0.08765 0.11206 -2.98818 D119 1.06008 0.00004 0.02805 0.08962 0.11749 1.17758 D120 -1.02060 0.00162 0.03108 0.10066 0.13151 -0.88909 D121 1.04282 0.00049 0.03022 0.09150 0.12198 1.16480 D122 -1.08003 0.00080 0.03373 0.09347 0.12741 -0.95262 D123 3.12246 0.00237 0.03676 0.10450 0.14143 -3.01929 D124 -0.98356 -0.00118 0.02739 0.07759 0.10499 -0.87857 D125 -3.10642 -0.00087 0.03090 0.07956 0.11041 -2.99600 D126 1.09608 0.00070 0.03393 0.09059 0.12444 1.22052 D127 0.95444 0.00069 -0.00021 0.02863 0.02808 0.98252 D128 3.12193 -0.00182 -0.00435 0.02377 0.01923 3.14116 D129 -1.14352 -0.00012 -0.00070 0.03412 0.03338 -1.11014 D130 2.97860 0.00039 0.00531 0.01535 0.02066 2.99926 D131 -1.19384 -0.00212 -0.00204 0.00341 0.00119 -1.19265 D132 0.87755 0.00253 0.00545 0.01853 0.02418 0.90173 Item Value Threshold Converged? Maximum Force 0.004405 0.002500 NO RMS Force 0.001372 0.001667 YES Maximum Displacement 0.496944 0.010000 NO RMS Displacement 0.117355 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534855 0.000000 3 C 2.489127 1.521926 0.000000 4 C 2.856745 2.513326 1.538748 0.000000 5 C 2.364274 2.902273 2.527639 1.531110 0.000000 6 C 3.662295 4.292069 3.900994 2.552183 1.522026 7 O 1.395656 2.344851 3.684032 4.115883 3.580410 8 O 2.416372 1.420307 2.397873 3.752437 4.163493 9 O 3.738626 2.396562 1.429016 2.431029 3.777597 10 O 3.478741 2.978047 2.423140 1.421398 2.396061 11 O 1.413428 2.452188 2.882685 2.435660 1.425283 12 O 4.725192 5.160490 4.376584 2.956438 2.372113 13 C 5.294840 6.428942 7.732864 8.047188 7.083329 14 C 4.938068 6.040573 7.357398 7.484443 6.543378 15 C 3.621221 4.594387 5.947074 6.131902 5.356450 16 C 2.450157 3.718672 4.926161 5.128474 4.224001 17 C 3.284529 4.519179 5.651768 6.059014 5.124069 18 C 3.425881 4.737427 5.525918 5.859068 4.806445 19 O 5.578918 6.451677 7.854435 8.407466 7.652909 20 O 5.976825 6.883085 8.272576 8.420825 7.608115 21 O 3.844885 4.687579 5.922887 5.836531 5.117361 22 O 4.622801 5.899943 7.046780 7.341018 6.281475 23 O 4.620069 5.750431 6.505520 7.016067 6.063362 24 H 1.103431 2.148249 2.734174 3.226911 2.614342 25 H 2.147855 1.097522 2.150485 2.792895 3.302886 26 H 2.767578 2.139058 1.102672 2.175128 2.825842 27 H 3.819091 3.457312 2.163576 1.102640 2.151399 28 H 2.636248 3.296496 2.789750 2.145141 1.104018 29 H 3.860152 4.816773 4.663250 3.483352 2.143951 30 H 3.983676 4.433093 4.152692 2.758283 2.147671 31 H 2.523147 1.924296 3.222447 4.423577 4.628753 32 H 4.428677 3.228443 1.949866 2.643039 4.066066 33 H 4.005281 3.136898 2.457420 1.927698 3.219005 34 H 5.529939 6.013375 5.281972 3.810674 3.215259 35 H 6.297017 7.490187 8.757287 9.006219 7.954841 36 H 5.167208 6.417644 7.604295 7.524161 6.424188 37 H 3.845869 4.518330 5.987151 6.409254 5.856004 38 H 2.598560 4.035794 5.008757 4.888652 3.743622 39 H 3.479901 4.414261 5.641233 6.310095 5.602562 40 H 3.860436 5.310147 5.980792 6.040862 4.783708 41 H 2.716078 3.931570 4.552804 4.946560 4.005645 42 H 5.998221 6.871728 8.219912 8.854518 8.089697 43 H 6.807870 7.782110 9.157325 9.282418 8.393503 44 H 4.734258 5.442011 6.721249 6.666793 6.030625 45 H 4.952016 6.043694 6.590116 7.064168 6.111522 6 7 8 9 10 6 C 0.000000 7 O 4.649069 0.000000 8 O 5.622581 2.794878 0.000000 9 O 4.971170 4.733333 2.866193 0.000000 10 O 2.867609 4.438384 4.299881 2.772689 0.000000 11 O 2.362521 2.292862 3.673825 4.154575 2.886724 12 O 1.427390 5.872323 6.420328 5.296506 3.443343 13 C 7.720351 4.127077 6.444537 8.824329 8.361816 14 C 7.009249 3.717442 6.320330 8.402064 7.568333 15 C 5.972572 2.340074 4.952202 6.928270 6.166524 16 C 5.007454 1.433869 4.129756 6.086038 5.472936 17 C 6.019752 2.486830 4.545879 6.846753 6.656579 18 C 5.701995 3.239747 4.809214 6.835371 6.727523 19 O 8.480196 4.314867 6.191714 8.796840 8.704276 20 O 8.023927 4.672649 7.119197 9.177359 8.312331 21 O 5.469965 2.815510 5.359430 6.819319 5.579360 22 O 6.969605 3.721246 5.944044 8.251583 7.863913 23 O 7.020233 4.395779 5.524973 7.740298 7.973973 24 H 3.976082 2.073384 2.611632 4.068696 4.181021 25 H 4.460161 2.551831 2.089057 2.598942 2.693866 26 H 4.260229 4.027697 2.566300 2.082482 3.369232 27 H 2.835966 5.141715 4.539438 2.747964 2.080657 28 H 2.141141 3.921352 4.312444 4.122341 3.334451 29 H 1.099777 4.652161 6.079973 5.856529 3.838055 30 H 1.096538 4.806332 5.838814 5.027556 2.491473 31 H 6.021646 2.376320 0.971427 3.727556 4.834004 32 H 5.157075 5.544077 3.665118 0.971188 3.122237 33 H 3.801466 4.925500 4.278104 2.265904 0.971327 34 H 1.950239 6.586723 7.313459 6.141560 4.060486 35 H 8.483760 5.181126 7.520763 9.884513 9.331102 36 H 6.674897 4.134176 6.878138 8.736974 7.614303 37 H 6.646890 2.454925 4.613397 6.812858 6.414638 38 H 4.260029 2.074913 4.727464 6.265738 5.233744 39 H 6.675070 2.598483 4.110032 6.698844 6.911060 40 H 5.407381 3.764307 5.615928 7.360238 6.878810 41 H 5.067288 2.937298 4.040286 5.872286 5.931889 42 H 8.982427 4.839667 6.477169 9.179902 9.276450 43 H 8.750429 5.523826 7.991156 10.100832 9.208686 44 H 6.332618 3.632094 6.028307 7.512221 6.285745 45 H 7.050899 4.978255 5.841149 7.839144 8.143838 11 12 13 14 15 11 O 0.000000 12 O 3.595365 0.000000 13 C 5.767620 8.991818 0.000000 14 C 5.158935 8.370225 1.529083 0.000000 15 C 3.934488 7.348802 2.507759 1.522456 0.000000 16 C 2.875855 6.288712 2.924081 2.545935 1.533088 17 C 3.970750 7.154505 2.412598 2.907789 2.551936 18 C 3.993446 6.618255 3.663807 4.238757 3.906780 19 O 6.322489 9.750277 1.409995 2.396611 2.943070 20 O 6.196265 9.426635 2.479152 1.425828 2.355679 21 O 3.744293 6.894143 3.757045 2.415554 1.422607 22 O 5.100198 8.133208 1.408166 2.394285 2.853524 23 O 5.345019 7.827671 4.068261 5.043104 4.937139 24 H 2.059834 4.838350 5.389147 5.319510 4.186019 25 H 2.716563 5.434505 6.590755 5.982733 4.469663 26 H 3.309631 4.554622 7.844991 7.668181 6.350914 27 H 3.367710 2.670636 9.003896 8.493650 7.179449 28 H 2.078502 2.551064 7.174847 6.853548 5.773531 29 H 2.526541 2.096935 7.178770 6.491524 5.648615 30 H 2.653465 2.098687 7.938072 7.043377 5.952734 31 H 3.852478 6.968615 5.702559 5.604154 4.273633 32 H 4.717382 5.216614 9.617902 9.228268 7.776668 33 H 3.681095 4.216440 8.957644 8.189647 6.732209 34 H 4.295953 0.968267 9.508955 8.806969 7.863169 35 H 6.673104 9.734117 1.100635 2.177656 3.466213 36 H 5.114721 8.012690 2.130573 1.100258 2.145499 37 H 4.453113 7.998393 2.779735 2.128244 1.098936 38 H 2.469976 5.553946 3.460818 2.909554 2.143506 39 H 4.471335 7.782065 2.717895 3.378382 2.902728 40 H 4.046170 6.300311 3.866678 4.295608 4.146861 41 H 3.380956 5.886755 4.528096 4.904163 4.250479 42 H 6.828869 10.188344 1.924968 3.228376 3.774556 43 H 6.998257 10.138754 2.637605 1.960739 3.210924 44 H 4.675379 7.758605 3.976201 2.533049 1.926533 45 H 5.605098 7.698773 4.997721 5.917799 5.754416 16 17 18 19 20 16 C 0.000000 17 C 1.551769 0.000000 18 C 2.581026 1.523471 0.000000 19 O 3.477804 2.887482 4.240974 0.000000 20 O 3.746986 4.211132 5.617196 2.829237 0.000000 21 O 2.388719 3.764297 4.917149 4.274845 2.804981 22 O 2.474130 1.438044 2.338495 2.348833 3.679214 23 O 3.795583 2.388997 1.426754 4.415366 6.346577 24 H 2.783434 3.097783 2.792791 5.687882 6.494296 25 H 3.928049 4.985961 5.449879 6.586870 6.638728 26 H 5.150808 5.593453 5.212288 7.966795 8.697484 27 H 6.102811 6.928155 6.545302 9.393811 9.474056 28 H 4.446836 5.029980 4.397902 7.758364 8.039248 29 H 4.685788 5.621786 5.260510 8.081367 7.563144 30 H 5.231239 6.443321 6.360068 8.663258 7.901060 31 H 3.637018 4.021735 4.556786 5.337882 6.324202 32 H 6.845700 7.546314 7.376872 9.635318 10.057614 33 H 6.096982 7.242408 7.356826 9.172710 8.863674 34 H 6.895874 7.812559 7.302870 10.348470 9.820965 35 H 3.903945 3.301244 4.319296 2.070110 2.834614 36 H 2.828495 3.260847 4.318280 3.322173 2.082091 37 H 2.145435 2.882979 4.337987 2.649055 2.533268 38 H 1.096638 2.192947 2.729440 4.309321 4.159080 39 H 2.162060 1.097879 2.145949 2.617681 4.471152 40 H 2.880126 2.151289 1.101030 4.747530 5.720241 41 H 2.764642 2.160332 1.097115 4.975397 6.246974 42 H 4.030235 3.084291 4.209992 0.971919 3.745002 43 H 4.479295 4.733723 6.069046 3.064912 0.969480 44 H 3.219660 4.456963 5.722707 4.368603 2.386746 45 H 4.494814 3.222238 1.946007 5.384059 7.254561 21 22 23 24 25 21 O 0.000000 22 O 4.103404 0.000000 23 O 6.111058 2.770590 0.000000 24 H 4.654489 4.477588 3.857826 0.000000 25 H 4.299119 6.270680 6.537754 3.048214 0.000000 26 H 6.523242 7.004559 6.033758 2.552090 3.048188 27 H 6.893853 8.208220 7.629871 3.977492 3.813054 28 H 5.765229 6.195143 5.526180 2.399957 3.971861 29 H 5.198757 6.398526 6.590569 4.083566 5.027679 30 H 5.214115 7.361811 7.731666 4.547620 4.327555 31 H 4.809363 5.347876 5.241983 2.823058 2.313704 32 H 7.659576 8.958779 8.241698 4.613395 3.522715 33 H 6.176011 8.503241 8.536179 4.689926 2.763711 34 H 7.295032 8.691267 8.535555 5.696680 6.193746 35 H 4.568933 1.989951 4.541484 6.335133 7.661807 36 H 2.615739 2.619872 5.220522 5.515904 6.385047 37 H 2.080097 3.300351 5.193617 4.426043 4.336424 38 H 2.499278 2.868127 4.096828 2.911751 4.244306 39 H 4.207025 2.083497 2.550753 3.279251 4.898484 40 H 4.982122 2.519723 2.096819 3.310664 5.961750 41 H 5.098431 3.306487 2.077616 1.863598 4.768617 42 H 5.153805 2.473439 4.063340 5.939294 7.131344 43 H 3.682230 3.928562 6.673496 7.249232 7.580530 44 H 0.970910 4.610845 6.832967 5.563600 4.941527 45 H 6.845021 3.658361 0.968764 4.044223 6.924816 26 27 28 29 30 26 H 0.000000 27 H 2.447788 0.000000 28 H 2.637517 2.412014 0.000000 29 H 4.921563 3.834978 2.495838 0.000000 30 H 4.751032 3.166938 3.048649 1.783870 0.000000 31 H 3.448837 5.310592 4.832220 6.354684 6.183811 32 H 2.267488 2.549085 4.279117 6.104373 5.286522 33 H 3.454486 2.372295 4.042974 4.795683 3.427510 34 H 5.512826 3.523378 3.455918 2.358012 2.326772 35 H 8.835513 9.937157 8.003512 7.842730 8.721456 36 H 7.903417 8.481225 6.720291 6.020844 6.728585 37 H 6.407014 7.481427 6.276971 6.457922 6.596186 38 H 5.240250 5.799273 3.980843 3.776779 4.524735 39 H 5.554009 7.192717 5.508549 6.416611 7.066989 40 H 5.706571 6.674730 4.364289 4.783216 6.103863 41 H 4.155178 5.575768 3.507047 4.796168 5.781137 42 H 8.209866 9.792763 8.072640 8.569854 9.260730 43 H 9.536397 10.318297 8.772475 8.207230 8.660441 44 H 7.370420 7.734966 6.716404 6.070489 5.982767 45 H 5.984052 7.551485 5.420868 6.634754 7.863991 31 32 33 34 35 31 H 0.000000 32 H 4.580438 0.000000 33 H 4.880367 2.582479 0.000000 34 H 7.823720 6.051212 4.833947 0.000000 35 H 6.789313 10.660425 9.966047 10.194581 0.000000 36 H 6.265483 9.508515 8.330864 8.355319 2.431210 37 H 3.798111 7.714281 6.842629 8.579800 3.801218 38 H 4.407861 6.944000 5.987546 6.074076 4.267506 39 H 3.468758 7.434692 7.371402 8.509452 3.667321 40 H 5.417477 7.854925 7.611672 6.878812 4.348808 41 H 3.978585 6.357335 6.517342 6.652894 5.294100 42 H 5.653511 9.980639 9.734540 10.820461 2.306003 43 H 7.188198 10.970200 9.788772 10.497853 2.596947 44 H 5.402970 8.383817 6.819461 8.116103 4.690307 45 H 5.705269 8.236701 8.706867 8.412824 5.424579 36 37 38 39 40 36 H 0.000000 37 H 3.036967 0.000000 38 H 2.765231 3.029386 0.000000 39 H 3.997699 2.806720 3.065750 0.000000 40 H 4.091198 4.807148 2.614429 3.050716 0.000000 41 H 5.017354 4.610535 2.879841 2.545835 1.779781 42 H 4.031888 3.494435 4.849829 2.686558 4.782912 43 H 2.350009 3.428038 4.818362 5.028008 6.093501 44 H 2.831977 2.290299 3.417032 4.801571 5.804749 45 H 6.007530 6.052479 4.658126 3.416125 2.382572 41 42 43 44 45 41 H 0.000000 42 H 5.000371 0.000000 43 H 6.812421 3.855804 0.000000 44 H 5.974876 5.312955 3.257676 0.000000 45 H 2.258233 5.011902 7.582862 7.620411 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979569 0.449462 -0.262106 2 6 0 -1.877668 0.712533 -1.478655 3 6 0 -3.288923 1.017175 -0.997186 4 6 0 -3.777424 -0.082217 -0.037785 5 6 0 -2.764940 -0.312876 1.087368 6 6 0 -3.122922 -1.482547 1.993062 7 8 0 0.269039 0.088864 -0.770832 8 8 0 -1.382892 1.828214 -2.205100 9 8 0 -4.151655 1.090678 -2.134013 10 8 0 -3.945758 -1.301895 -0.748011 11 8 0 -1.471294 -0.591461 0.557932 12 8 0 -4.330275 -1.133282 2.669638 13 6 0 4.264603 -0.071636 0.250185 14 6 0 3.587623 -1.413726 -0.030156 15 6 0 2.219327 -1.199775 -0.662504 16 6 0 1.346748 -0.215278 0.124726 17 6 0 2.146814 1.044415 0.550232 18 6 0 1.485328 1.858493 1.655073 19 8 0 4.552556 0.566847 -0.973542 20 8 0 4.310141 -2.251642 -0.929517 21 8 0 1.517410 -2.434595 -0.742159 22 8 0 3.434684 0.697861 1.088062 23 8 0 2.210220 3.078647 1.801305 24 1 0 -0.924515 1.380980 0.326795 25 1 0 -1.893114 -0.194648 -2.096183 26 1 0 -3.270593 1.987594 -0.473892 27 1 0 -4.732590 0.235676 0.412120 28 1 0 -2.729011 0.602116 1.704096 29 1 0 -2.296950 -1.644898 2.700821 30 1 0 -3.243794 -2.385532 1.382815 31 1 0 -0.472244 1.596480 -2.451454 32 1 0 -5.006294 1.431022 -1.822622 33 1 0 -4.453700 -1.076276 -1.544609 34 1 0 -4.584375 -1.889269 3.218689 35 1 0 5.185321 -0.214127 0.836165 36 1 0 3.453797 -1.917680 0.938703 37 1 0 2.381583 -0.783717 -1.666610 38 1 0 0.953497 -0.738421 1.004663 39 1 0 2.273315 1.683719 -0.333299 40 1 0 1.492253 1.271968 2.586850 41 1 0 0.441232 2.068909 1.391918 42 1 0 4.916360 1.439526 -0.748366 43 1 0 5.195146 -2.401729 -0.563276 44 1 0 2.077394 -3.020079 -1.277223 45 1 0 1.705884 3.638365 2.410291 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3942824 0.1342469 0.1315382 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2293.2184097007 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.85516514 A.U. after 14 cycles Convg = 0.9541D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003092905 RMS 0.000667606 Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.86D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00232 0.00265 0.00334 0.00474 0.00506 Eigenvalues --- 0.00516 0.00708 0.01239 0.01245 0.01296 Eigenvalues --- 0.01316 0.01320 0.01326 0.01332 0.01345 Eigenvalues --- 0.01352 0.01385 0.01390 0.02815 0.02880 Eigenvalues --- 0.03030 0.03205 0.04243 0.04320 0.04481 Eigenvalues --- 0.04597 0.04709 0.04746 0.04794 0.04854 Eigenvalues --- 0.05105 0.05222 0.05257 0.05395 0.05494 Eigenvalues --- 0.05550 0.05624 0.05899 0.06005 0.06163 Eigenvalues --- 0.06458 0.06542 0.06561 0.06791 0.07012 Eigenvalues --- 0.07089 0.07197 0.07414 0.07899 0.08172 Eigenvalues --- 0.08970 0.09030 0.10556 0.10783 0.10940 Eigenvalues --- 0.11401 0.11504 0.12777 0.13532 0.13729 Eigenvalues --- 0.14031 0.15697 0.15713 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16042 0.16152 Eigenvalues --- 0.16351 0.16957 0.17369 0.17713 0.18591 Eigenvalues --- 0.18967 0.19217 0.19565 0.20134 0.20483 Eigenvalues --- 0.22013 0.22776 0.25211 0.25647 0.26251 Eigenvalues --- 0.26585 0.26868 0.27252 0.27375 0.27417 Eigenvalues --- 0.27764 0.30523 0.32105 0.34095 0.34134 Eigenvalues --- 0.34250 0.34273 0.34316 0.34369 0.34395 Eigenvalues --- 0.34433 0.34543 0.34568 0.34608 0.34723 Eigenvalues --- 0.35399 0.36421 0.37665 0.38032 0.38312 Eigenvalues --- 0.38633 0.40215 0.41196 0.41240 0.41268 Eigenvalues --- 0.41320 0.41396 0.41678 0.41777 0.42002 Eigenvalues --- 0.44422 0.51011 0.51188 0.51249 0.51265 Eigenvalues --- 0.51305 0.51339 0.51356 0.518531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.925 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.85711 -0.85711 Cosine: 0.925 > 0.500 Length: 1.082 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.570 Iteration 1 RMS(Cart)= 0.19233485 RMS(Int)= 0.01416166 Iteration 2 RMS(Cart)= 0.11085891 RMS(Int)= 0.00167177 Iteration 3 RMS(Cart)= 0.00384340 RMS(Int)= 0.00030554 Iteration 4 RMS(Cart)= 0.00000194 RMS(Int)= 0.00030554 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030554 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90045 0.00087 0.00008 0.00070 0.00076 2.90122 R2 2.63741 0.00103 -0.00337 -0.00198 -0.00536 2.63205 R3 2.67099 0.00013 -0.00387 -0.00456 -0.00842 2.66257 R4 2.08518 0.00035 0.00374 0.00411 0.00784 2.09303 R5 2.87602 0.00033 -0.00229 -0.00036 -0.00258 2.87344 R6 2.68399 -0.00124 -0.00169 -0.00442 -0.00611 2.67788 R7 2.07402 0.00010 0.00024 0.00068 0.00092 2.07493 R8 2.90781 0.00011 -0.00081 0.00100 0.00019 2.90800 R9 2.70045 0.00063 0.00048 0.00201 0.00249 2.70293 R10 2.08375 -0.00064 0.00053 -0.00122 -0.00069 2.08306 R11 2.89338 0.00070 -0.00115 0.00103 -0.00011 2.89326 R12 2.68605 -0.00188 -0.00208 -0.00589 -0.00797 2.67808 R13 2.08369 0.00037 0.00132 0.00230 0.00362 2.08731 R14 2.87621 0.00060 -0.00096 -0.00074 -0.00170 2.87451 R15 2.69339 0.00046 -0.00121 -0.00207 -0.00336 2.69003 R16 2.08629 0.00034 0.00151 0.00200 0.00350 2.08979 R17 2.69738 -0.00103 -0.00077 -0.00211 -0.00288 2.69450 R18 2.07828 0.00004 0.00080 0.00101 0.00181 2.08009 R19 2.07216 -0.00010 0.00015 0.00029 0.00044 2.07259 R20 2.70962 0.00195 0.00007 0.00290 0.00297 2.71259 R21 1.83573 -0.00002 -0.00101 -0.00125 -0.00226 1.83347 R22 1.83528 -0.00014 -0.00118 -0.00143 -0.00262 1.83266 R23 1.83554 0.00122 -0.00038 0.00158 0.00119 1.83674 R24 1.82976 -0.00002 -0.00120 -0.00164 -0.00284 1.82692 R25 2.88955 -0.00020 -0.00057 0.00046 0.00052 2.89007 R26 2.66451 -0.00152 -0.00304 -0.00633 -0.00937 2.65514 R27 2.66105 0.00008 -0.00263 -0.00130 -0.00360 2.65744 R28 2.07990 0.00020 0.00165 0.00163 0.00328 2.08318 R29 2.87703 0.00121 -0.00164 0.00412 0.00255 2.87958 R30 2.69442 -0.00135 -0.00114 -0.00391 -0.00505 2.68937 R31 2.07919 0.00030 0.00121 0.00163 0.00285 2.08203 R32 2.89712 0.00015 -0.00343 -0.00469 -0.00849 2.88862 R33 2.68834 -0.00204 -0.00198 -0.00640 -0.00838 2.67995 R34 2.07669 0.00026 0.00039 0.00113 0.00152 2.07821 R35 2.93242 0.00104 -0.00391 -0.00317 -0.00769 2.92473 R36 2.07234 -0.00025 -0.00002 -0.00064 -0.00065 2.07169 R37 2.87894 -0.00073 -0.00278 -0.00736 -0.01014 2.86880 R38 2.71751 0.00057 0.00072 -0.00033 0.00038 2.71789 R39 2.07469 -0.00032 0.00006 -0.00063 -0.00057 2.07412 R40 2.69618 -0.00200 -0.00255 -0.00455 -0.00710 2.68908 R41 2.08065 0.00009 0.00089 0.00144 0.00233 2.08297 R42 2.07325 -0.00071 0.00179 0.00020 0.00199 2.07524 R43 1.83666 -0.00010 -0.00083 -0.00132 -0.00215 1.83451 R44 1.83205 -0.00004 -0.00116 -0.00143 -0.00259 1.82946 R45 1.83475 0.00026 -0.00090 -0.00071 -0.00160 1.83315 R46 1.83070 0.00001 -0.00123 -0.00171 -0.00294 1.82776 A1 1.85340 -0.00112 -0.00481 -0.00957 -0.01426 1.83914 A2 1.96332 -0.00009 -0.00061 -0.00387 -0.00472 1.95860 A3 1.88338 0.00061 0.00624 0.00937 0.01565 1.89903 A4 1.90969 0.00050 0.00197 0.00233 0.00425 1.91393 A5 1.94767 0.00043 0.00203 0.00593 0.00800 1.95567 A6 1.90650 -0.00032 -0.00469 -0.00405 -0.00864 1.89786 A7 1.90302 -0.00012 0.00018 0.00234 0.00241 1.90543 A8 1.91367 0.00035 -0.00233 0.00112 -0.00110 1.91257 A9 1.88865 -0.00047 -0.00526 -0.00868 -0.01400 1.87465 A10 1.90455 -0.00043 -0.00097 -0.00274 -0.00372 1.90084 A11 1.90753 0.00024 -0.00240 -0.00219 -0.00461 1.90292 A12 1.94594 0.00042 0.01062 0.01004 0.02067 1.96661 A13 1.92689 0.00011 -0.00245 0.00256 -0.00021 1.92668 A14 1.89489 0.00022 -0.00472 -0.00713 -0.01208 1.88281 A15 1.88691 -0.00049 -0.00093 -0.00072 -0.00155 1.88536 A16 1.91888 -0.00069 -0.00649 -0.01113 -0.01769 1.90119 A17 1.91576 0.00037 0.00450 0.00725 0.01178 1.92754 A18 1.92016 0.00049 0.01032 0.00929 0.01971 1.93987 A19 1.93466 0.00000 0.00326 0.00695 0.01003 1.94469 A20 1.91679 -0.00076 -0.00214 -0.00647 -0.00859 1.90821 A21 1.90014 0.00031 -0.00015 0.00000 -0.00002 1.90012 A22 1.89255 0.00057 -0.00213 0.00374 0.00174 1.89429 A23 1.89275 -0.00039 -0.00451 -0.00873 -0.01321 1.87954 A24 1.92695 0.00028 0.00571 0.00458 0.01025 1.93720 A25 1.97962 -0.00043 -0.00347 -0.00491 -0.00831 1.97131 A26 1.93550 0.00002 0.00130 0.00435 0.00549 1.94099 A27 1.88302 0.00003 -0.00282 -0.00299 -0.00581 1.87721 A28 1.85908 0.00011 -0.00037 -0.00032 -0.00059 1.85849 A29 1.88826 0.00017 0.00299 0.00215 0.00506 1.89332 A30 1.91767 0.00013 0.00270 0.00193 0.00463 1.92230 A31 1.86811 -0.00073 -0.00568 -0.00868 -0.01437 1.85375 A32 1.89626 -0.00034 -0.00183 -0.00483 -0.00660 1.88966 A33 1.90457 -0.00032 -0.00449 -0.00547 -0.00996 1.89461 A34 1.94587 0.00064 0.00590 0.00930 0.01509 1.96096 A35 1.95201 0.00054 0.00356 0.00667 0.01003 1.96204 A36 1.89586 0.00016 0.00217 0.00222 0.00420 1.90006 A37 2.09389 0.00246 -0.00503 0.00210 -0.00293 2.09096 A38 1.84303 -0.00001 0.00111 -0.00044 0.00067 1.84370 A39 1.86944 0.00096 0.00405 0.00824 0.01229 1.88173 A40 1.84668 -0.00125 -0.00033 -0.00876 -0.00908 1.83760 A41 1.96853 -0.00023 -0.00604 -0.01079 -0.01712 1.95141 A42 1.87518 0.00057 0.00629 0.00579 0.01208 1.88726 A43 1.90577 -0.00064 -0.00447 -0.00577 -0.01030 1.89547 A44 1.90475 -0.00011 -0.00101 -0.00281 -0.00413 1.90063 A45 1.93301 0.00037 0.00334 0.00448 0.00802 1.94103 A46 1.97069 0.00031 0.00238 0.00370 0.00619 1.97688 A47 1.92821 0.00040 0.00666 0.00799 0.01463 1.94284 A48 1.82036 -0.00028 -0.00678 -0.00742 -0.01414 1.80622 A49 1.92913 0.00043 0.00107 0.00513 0.00543 1.93456 A50 1.99007 0.00018 0.00853 0.00804 0.01685 2.00692 A51 1.86965 -0.00005 -0.00470 -0.00586 -0.01050 1.85915 A52 1.85045 -0.00061 -0.00728 -0.00848 -0.01552 1.83493 A53 1.89737 -0.00039 -0.00402 -0.00680 -0.01060 1.88677 A54 1.92612 0.00042 0.00613 0.00756 0.01342 1.93954 A55 1.96980 -0.00041 -0.00929 -0.01203 -0.02263 1.94716 A56 1.92273 -0.00027 -0.00128 -0.00294 -0.00381 1.91893 A57 1.87550 0.00036 0.00447 0.00738 0.01167 1.88718 A58 1.88107 0.00016 -0.00221 0.00108 -0.00096 1.88011 A59 1.88609 -0.00004 -0.00267 -0.00231 -0.00463 1.88146 A60 1.92870 0.00021 0.01172 0.00919 0.02068 1.94938 A61 1.81655 -0.00001 0.01223 0.00572 0.01824 1.83479 A62 1.96773 -0.00024 -0.00846 -0.00923 -0.01668 1.95105 A63 1.91009 -0.00002 -0.00565 0.00208 -0.00403 1.90606 A64 1.94835 -0.00031 -0.00530 -0.01896 -0.02625 1.92210 A65 1.88576 -0.00009 0.00298 0.00397 0.00774 1.89350 A66 1.93063 0.00063 0.00481 0.01620 0.02131 1.95194 A67 1.99191 0.00190 -0.00458 0.01177 0.00808 1.99998 A68 1.94837 -0.00005 -0.00555 -0.00967 -0.01677 1.93160 A69 1.88751 -0.00024 -0.00118 0.00195 0.00080 1.88831 A70 1.81976 -0.00139 0.00678 0.00010 0.00748 1.82723 A71 1.89916 -0.00067 0.00153 -0.00296 -0.00180 1.89736 A72 1.91572 0.00042 0.00367 -0.00154 0.00246 1.91817 A73 1.88673 -0.00114 -0.00404 -0.01010 -0.01418 1.87256 A74 1.90323 -0.00093 -0.00732 -0.01469 -0.02218 1.88105 A75 1.91957 -0.00006 -0.00548 -0.00357 -0.00902 1.91055 A76 1.94511 0.00066 0.00350 0.00363 0.00666 1.95177 A77 1.92206 0.00120 0.01248 0.02134 0.03374 1.95580 A78 1.88719 0.00025 0.00081 0.00299 0.00328 1.89047 A79 1.85663 0.00074 0.00558 0.00587 0.01144 1.86807 A80 1.89154 0.00081 0.00614 0.00759 0.01373 1.90527 A81 1.84389 -0.00014 0.00014 -0.00156 -0.00142 1.84246 A82 2.02302 0.00008 -0.00234 -0.00675 -0.00986 2.01317 A83 1.86924 0.00133 0.00616 0.01127 0.01743 1.88667 D1 3.07268 0.00015 0.00832 0.00901 0.01740 3.09007 D2 -1.12633 -0.00023 0.00585 0.00776 0.01367 -1.11266 D3 0.99956 0.00020 0.01416 0.01530 0.02951 1.02907 D4 0.98418 0.00032 0.00936 0.01451 0.02387 1.00805 D5 3.06836 -0.00007 0.00690 0.01326 0.02014 3.08850 D6 -1.08893 0.00036 0.01520 0.02080 0.03599 -1.05294 D7 -1.12006 0.00037 0.01139 0.01567 0.02710 -1.09296 D8 0.96412 -0.00002 0.00892 0.01442 0.02338 0.98749 D9 3.09001 0.00041 0.01723 0.02197 0.03922 3.12923 D10 3.13369 0.00060 0.01709 0.03029 0.04746 -3.10204 D11 -1.02635 0.00009 0.01461 0.02127 0.03577 -0.99057 D12 1.08566 0.00031 0.01137 0.02160 0.03300 1.11867 D13 -1.05745 -0.00044 -0.00898 -0.02364 -0.03250 -1.08995 D14 -3.11294 0.00069 -0.00390 -0.01086 -0.01465 -3.12759 D15 1.03344 0.00005 -0.00469 -0.01709 -0.02170 1.01174 D16 -0.90886 0.00002 0.00208 0.01547 0.01771 -0.89115 D17 -3.01352 0.00066 0.01472 0.03209 0.04686 -2.96665 D18 1.18700 0.00023 0.00555 0.02540 0.03102 1.21802 D19 -2.99869 -0.00008 0.00539 0.01434 0.01982 -2.97887 D20 1.17983 0.00056 0.01803 0.03096 0.04898 1.22881 D21 -0.90283 0.00013 0.00886 0.02427 0.03313 -0.86970 D22 1.15243 -0.00048 -0.00558 0.00508 -0.00040 1.15203 D23 -0.95223 0.00017 0.00706 0.02170 0.02876 -0.92347 D24 -3.03490 -0.00027 -0.00211 0.01501 0.01291 -3.02199 D25 1.01474 0.00002 0.00107 -0.00336 -0.00227 1.01247 D26 3.09798 -0.00017 -0.00070 -0.00148 -0.00223 3.09575 D27 -1.07646 0.00011 0.00239 0.00036 0.00279 -1.07367 D28 0.91383 -0.00016 -0.00675 -0.02981 -0.03656 0.87727 D29 -1.17709 -0.00038 -0.00479 -0.03470 -0.03948 -1.21657 D30 2.99440 -0.00045 -0.01040 -0.03634 -0.04676 2.94764 D31 3.00408 -0.00026 -0.01848 -0.04412 -0.06252 2.94155 D32 0.91316 -0.00048 -0.01653 -0.04900 -0.06545 0.84771 D33 -1.19854 -0.00055 -0.02214 -0.05065 -0.07273 -1.27127 D34 -1.16459 0.00014 -0.00691 -0.03505 -0.04194 -1.20653 D35 3.02768 -0.00008 -0.00496 -0.03993 -0.04486 2.98281 D36 0.91598 -0.00015 -0.01057 -0.04157 -0.05214 0.86384 D37 -2.97801 0.00099 0.03104 0.08061 0.11180 -2.86621 D38 1.19557 0.00114 0.04118 0.08870 0.12974 1.32530 D39 -0.91631 0.00081 0.03310 0.08087 0.11397 -0.80234 D40 -3.04214 0.00019 0.00406 0.01488 0.01896 -3.02318 D41 -0.95115 0.00004 0.00213 0.01421 0.01639 -0.93475 D42 1.14974 0.00023 0.00443 0.01728 0.02166 1.17141 D43 -0.93679 -0.00038 0.00207 0.01356 0.01565 -0.92114 D44 1.15421 -0.00053 0.00013 0.01289 0.01308 1.16729 D45 -3.02808 -0.00035 0.00243 0.01596 0.01835 -3.00973 D46 1.15603 0.00006 0.00510 0.01618 0.02133 1.17736 D47 -3.03616 -0.00009 0.00316 0.01551 0.01877 -3.01739 D48 -0.93527 0.00010 0.00547 0.01858 0.02404 -0.91123 D49 -0.84075 0.00151 0.05638 0.13875 0.19506 -0.64569 D50 -2.95715 0.00161 0.05503 0.13184 0.18693 -2.77022 D51 1.25472 0.00158 0.05844 0.13752 0.19597 1.45069 D52 -1.14255 0.00000 -0.01735 -0.00039 -0.01779 -1.16034 D53 3.03723 -0.00015 -0.02010 -0.00384 -0.02397 3.01325 D54 0.97287 0.00004 -0.01907 -0.00062 -0.01967 0.95319 D55 3.00662 0.00018 -0.01654 -0.00257 -0.01909 2.98753 D56 0.90321 0.00003 -0.01930 -0.00601 -0.02528 0.87794 D57 -1.16115 0.00021 -0.01826 -0.00279 -0.02097 -1.18212 D58 0.94576 -0.00012 -0.02101 -0.00575 -0.02680 0.91896 D59 -1.15765 -0.00027 -0.02377 -0.00919 -0.03299 -1.19064 D60 3.06117 -0.00008 -0.02273 -0.00597 -0.02869 3.03249 D61 1.02732 0.00027 0.00296 0.00981 0.01271 1.04003 D62 -3.09424 -0.00019 -0.00077 0.00621 0.00542 -3.08882 D63 -1.05285 0.00014 0.00393 0.00956 0.01348 -1.03937 D64 3.09936 -0.00050 -0.01470 -0.04124 -0.05593 3.04343 D65 -1.11232 -0.00101 -0.01704 -0.04720 -0.06443 -1.17675 D66 1.01423 0.00004 -0.00767 -0.03292 -0.04040 0.97383 D67 2.65000 -0.00258 -0.05047 -0.25333 -0.30289 2.34711 D68 -1.51876 -0.00309 -0.05356 -0.27772 -0.33220 -1.85096 D69 0.63779 -0.00246 -0.05766 -0.26173 -0.31937 0.31842 D70 -1.15670 -0.00001 -0.00011 -0.01349 -0.01359 -1.17028 D71 0.92574 -0.00036 -0.00293 -0.01525 -0.01815 0.90759 D72 3.06207 0.00025 0.00694 -0.00467 0.00233 3.06440 D73 1.00500 -0.00011 -0.00074 -0.01448 -0.01521 0.98979 D74 3.08744 -0.00047 -0.00356 -0.01624 -0.01977 3.06767 D75 -1.05941 0.00015 0.00631 -0.00566 0.00070 -1.05871 D76 2.99939 -0.00032 -0.00763 -0.02254 -0.03019 2.96920 D77 -1.20136 -0.00067 -0.01045 -0.02430 -0.03475 -1.23611 D78 0.93497 -0.00006 -0.00058 -0.01372 -0.01428 0.92069 D79 3.06721 -0.00006 0.00484 0.01117 0.01583 3.08304 D80 0.94495 0.00033 0.00771 0.01637 0.02428 0.96923 D81 -1.08599 0.00023 0.01036 0.01810 0.02845 -1.05754 D82 -1.08499 0.00022 0.00403 0.00568 0.01015 -1.07484 D83 1.03785 -0.00046 -0.00079 -0.00119 -0.00179 1.03606 D84 3.13189 -0.00000 0.00428 0.00577 0.01023 -3.14106 D85 -0.89163 -0.00036 -0.01544 -0.01831 -0.03340 -0.92503 D86 -2.99508 -0.00010 -0.00522 -0.00950 -0.01471 -3.00978 D87 1.18596 -0.00042 -0.02131 -0.02345 -0.04495 1.14101 D88 -3.05660 -0.00044 -0.02184 -0.02575 -0.04720 -3.10380 D89 1.12314 -0.00018 -0.01163 -0.01694 -0.02851 1.09463 D90 -0.97901 -0.00050 -0.02772 -0.03090 -0.05875 -1.03776 D91 1.15579 -0.00041 -0.02295 -0.02653 -0.04929 1.10649 D92 -0.94766 -0.00015 -0.01273 -0.01772 -0.03060 -0.97826 D93 -3.04981 -0.00047 -0.02882 -0.03168 -0.06084 -3.11065 D94 1.00336 0.00039 0.01228 0.02953 0.04232 1.04568 D95 3.12979 0.00061 0.01382 0.03495 0.04845 -3.10494 D96 -1.10171 0.00002 0.00813 0.02597 0.03390 -1.06782 D97 2.91150 0.00000 0.02499 0.03675 0.06109 2.97259 D98 0.78418 0.00046 0.03036 0.05458 0.08411 0.86829 D99 -1.34239 -0.00006 0.02568 0.04366 0.06909 -1.27330 D100 -1.24459 -0.00049 0.01567 0.02610 0.04159 -1.20300 D101 2.91128 -0.00003 0.02103 0.04393 0.06461 2.97589 D102 0.78471 -0.00055 0.01636 0.03302 0.04959 0.83430 D103 0.84006 -0.00017 0.02690 0.03635 0.06307 0.90314 D104 -1.28725 0.00029 0.03226 0.05418 0.08609 -1.20117 D105 2.86936 -0.00024 0.02758 0.04327 0.07107 2.94043 D106 -1.02764 0.00015 0.00402 0.03258 0.03616 -0.99148 D107 3.09955 0.00072 0.01787 0.04859 0.06693 -3.11670 D108 1.04218 0.00056 0.01585 0.04558 0.06138 1.10356 D109 1.39794 0.00019 -0.03883 -0.05981 -0.09877 1.29916 D110 -2.82733 -0.00035 -0.03723 -0.05855 -0.09569 -2.92302 D111 -0.71814 -0.00002 -0.03690 -0.06516 -0.10238 -0.82052 D112 -2.84766 -0.00018 -0.03246 -0.07130 -0.10351 -2.95117 D113 -0.78975 -0.00072 -0.03085 -0.07003 -0.10042 -0.89017 D114 1.31945 -0.00039 -0.03053 -0.07664 -0.10712 1.21233 D115 -0.74719 -0.00008 -0.02892 -0.06792 -0.09714 -0.84432 D116 1.31073 -0.00061 -0.02732 -0.06665 -0.09405 1.21668 D117 -2.86326 -0.00029 -0.02699 -0.07326 -0.10074 -2.96400 D118 -2.98818 -0.00065 0.05471 -0.06639 -0.01205 -3.00023 D119 1.17758 -0.00021 0.05736 -0.05599 0.00086 1.17844 D120 -0.88909 0.00008 0.06420 -0.04870 0.01496 -0.87413 D121 1.16480 -0.00073 0.05955 -0.06129 -0.00109 1.16372 D122 -0.95262 -0.00029 0.06220 -0.05089 0.01182 -0.94080 D123 -3.01929 -0.00000 0.06905 -0.04361 0.02592 -2.99337 D124 -0.87857 -0.00019 0.05125 -0.05821 -0.00694 -0.88551 D125 -2.99600 0.00025 0.05390 -0.04781 0.00597 -2.99003 D126 1.22052 0.00054 0.06075 -0.04053 0.02007 1.24059 D127 0.98252 0.00033 0.01371 0.04286 0.05574 1.03826 D128 3.14116 0.00171 0.00939 0.05174 0.06076 -3.08126 D129 -1.11014 0.00039 0.01629 0.04765 0.06380 -1.04634 D130 2.99926 0.00085 0.01009 0.03889 0.04896 3.04822 D131 -1.19265 -0.00063 0.00058 0.01651 0.01678 -1.17587 D132 0.90173 0.00091 0.01180 0.03682 0.04895 0.95067 Item Value Threshold Converged? Maximum Force 0.003093 0.002500 NO RMS Force 0.000668 0.001667 YES Maximum Displacement 1.520928 0.010000 NO RMS Displacement 0.293417 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535259 0.000000 3 C 2.490483 1.520558 0.000000 4 C 2.848240 2.512104 1.538848 0.000000 5 C 2.345579 2.893297 2.536378 1.531050 0.000000 6 C 3.647873 4.279168 3.900624 2.544399 1.521124 7 O 1.392822 2.330424 3.673918 4.111829 3.567134 8 O 2.413183 1.417071 2.390986 3.744883 4.150880 9 O 3.730160 2.386046 1.430331 2.417024 3.769076 10 O 3.492724 2.989619 2.412540 1.417179 2.394154 11 O 1.408971 2.445038 2.890846 2.438751 1.423504 12 O 4.691270 5.138762 4.367672 2.941575 2.357540 13 C 5.346746 6.482374 7.797545 8.023742 7.032352 14 C 4.860574 5.989691 7.261479 7.271379 6.276470 15 C 3.538499 4.533187 5.843499 5.932319 5.110421 16 C 2.447006 3.707346 4.921198 5.114371 4.199037 17 C 3.433405 4.594563 5.811069 6.241658 5.347294 18 C 3.602432 4.787675 5.730045 6.209936 5.277608 19 O 5.729323 6.604593 8.037373 8.472397 7.686840 20 O 5.866766 6.812420 8.124026 8.095573 7.215016 21 O 3.616969 4.505549 5.638092 5.420891 4.627710 22 O 4.699806 5.947495 7.146775 7.423663 6.373726 23 O 4.868068 5.874043 6.837150 7.478772 6.636596 24 H 1.107581 2.163351 2.738114 3.199232 2.576245 25 H 2.138079 1.098007 2.146266 2.787697 3.275372 26 H 2.783588 2.136440 1.102309 2.183557 2.866122 27 H 3.796775 3.454295 2.165064 1.104557 2.142875 28 H 2.613574 3.291077 2.806766 2.142082 1.105872 29 H 3.834735 4.793555 4.663102 3.474255 2.138974 30 H 3.973033 4.407376 4.125910 2.730811 2.139714 31 H 2.518562 1.921091 3.215939 4.417066 4.611299 32 H 4.432929 3.214207 1.958357 2.697091 4.123501 33 H 3.900146 3.010088 2.361729 1.918182 3.192004 34 H 5.509297 5.986574 5.255550 3.774901 3.205802 35 H 6.318105 7.522892 8.794119 8.946614 7.860948 36 H 4.998335 6.285825 7.408090 7.225090 6.061825 37 H 3.836994 4.523934 5.962953 6.274011 5.680978 38 H 2.519516 3.986169 4.942456 4.844513 3.673263 39 H 3.734486 4.587169 5.926629 6.578770 5.902954 40 H 3.917954 5.279535 6.062899 6.295728 5.158521 41 H 2.931742 3.971522 4.795867 5.400159 4.625632 42 H 6.218537 7.082880 8.497088 9.030550 8.246388 43 H 6.708646 7.722531 9.018432 8.954295 7.996272 44 H 4.533960 5.295325 6.449710 6.218783 5.500199 45 H 5.240779 6.198180 6.991041 7.654905 6.836056 6 7 8 9 10 6 C 0.000000 7 O 4.645640 0.000000 8 O 5.607376 2.768047 0.000000 9 O 4.941474 4.706340 2.877018 0.000000 10 O 2.849406 4.467351 4.305573 2.708370 0.000000 11 O 2.359865 2.290339 3.664523 4.133308 2.898122 12 O 1.425868 5.849580 6.392224 5.278332 3.424749 13 C 7.588003 4.158755 6.598073 8.862045 8.281586 14 C 6.639269 3.723914 6.398325 8.291628 7.330272 15 C 5.653261 2.354187 5.007080 6.807433 5.952624 16 C 4.985445 1.435440 4.121957 6.061234 5.480552 17 C 6.248754 2.470832 4.577916 6.952108 6.794149 18 C 6.270193 3.170316 4.662220 6.967218 7.046273 19 O 8.399135 4.399745 6.494645 8.944753 8.661169 20 O 7.462479 4.684654 7.245767 9.013639 7.927861 21 O 4.884314 2.801865 5.318724 6.533324 5.181814 22 O 7.047404 3.713236 6.003940 8.316726 7.909343 23 O 7.673846 4.337662 5.464603 7.986156 8.345691 24 H 3.941847 2.079676 2.635093 4.084333 4.175686 25 H 4.422994 2.537105 2.100843 2.568604 2.705115 26 H 4.294994 4.024031 2.543512 2.097264 3.362919 27 H 2.826605 5.125484 4.527240 2.767387 2.085681 28 H 2.145490 3.898851 4.302473 4.141554 3.329528 29 H 1.100734 4.631575 6.057075 5.826710 3.814593 30 H 1.096769 4.816399 5.810762 4.951405 2.451019 31 H 6.003223 2.345925 0.970231 3.729960 4.848611 32 H 5.213281 5.523679 3.623903 0.969803 3.135147 33 H 3.804351 4.811136 4.145172 2.119954 0.971959 34 H 1.955941 6.584133 7.282242 6.087090 4.009046 35 H 8.301559 5.196352 7.657782 9.901733 9.220919 36 H 6.228956 4.089128 6.846630 8.538934 7.337108 37 H 6.378184 2.496899 4.769795 6.761423 6.224651 38 H 4.247091 2.073127 4.642580 6.203664 5.283322 39 H 6.934998 2.615376 4.291851 6.911518 7.070038 40 H 5.946549 3.674805 5.387299 7.397909 7.166859 41 H 5.790272 2.830702 3.785241 6.020191 6.339044 42 H 9.036129 4.938282 6.817235 9.416223 9.327341 43 H 8.167276 5.542730 8.136860 9.946677 8.813275 44 H 5.644128 3.648959 6.065234 7.237683 5.822222 45 H 7.900124 4.935529 5.741070 8.149639 8.646443 11 12 13 14 15 11 O 0.000000 12 O 3.581659 0.000000 13 C 5.696219 8.874803 0.000000 14 C 4.909581 7.998902 1.529359 0.000000 15 C 3.692821 7.033277 2.513811 1.523807 0.000000 16 C 2.856203 6.249348 2.921280 2.524047 1.528594 17 C 4.145278 7.397154 2.403695 2.886137 2.521951 18 C 4.376493 7.202559 3.657771 4.244666 3.895609 19 O 6.308090 9.710451 1.405039 2.384121 2.944757 20 O 5.838907 8.865829 2.490615 1.423156 2.340872 21 O 3.295135 6.308386 3.756205 2.409901 1.418171 22 O 5.155800 8.222616 1.406258 2.389483 2.846741 23 O 5.763082 8.557802 4.024370 5.012254 4.888537 24 H 2.052957 4.771589 5.554344 5.311599 4.169906 25 H 2.681362 5.400951 6.550136 5.872565 4.355881 26 H 3.348758 4.570378 7.997825 7.636033 6.301286 27 H 3.363412 2.650853 8.984238 8.263372 6.969629 28 H 2.081670 2.526659 7.192663 6.632628 5.570064 29 H 2.507279 2.106800 7.006661 6.066062 5.288376 30 H 2.653246 2.104449 7.766879 6.661049 5.622856 31 H 3.837783 6.937073 5.855133 5.732707 4.382933 32 H 4.747327 5.289077 9.677133 9.128632 7.666961 33 H 3.605390 4.270315 8.762356 7.861348 6.416019 34 H 4.295693 0.966763 9.387443 8.424781 7.545145 35 H 6.568580 9.560227 1.102369 2.184993 3.474282 36 H 4.799608 7.542355 2.123952 1.101764 2.139922 37 H 4.266448 7.747519 2.774695 2.138736 1.099742 38 H 2.448175 5.485463 3.416911 2.856783 2.145075 39 H 4.681700 8.092354 2.682087 3.308381 2.817092 40 H 4.367312 6.819881 3.857116 4.318117 4.157647 41 H 3.881787 6.630400 4.514394 4.889600 4.215170 42 H 6.912067 10.298061 1.927592 3.223217 3.783358 43 H 6.644697 9.550011 2.680420 1.966515 3.203561 44 H 4.208329 7.068026 3.955817 2.508384 1.921076 45 H 6.135412 8.647868 4.950280 5.897841 5.727002 16 17 18 19 20 16 C 0.000000 17 C 1.547700 0.000000 18 C 2.579821 1.518103 0.000000 19 O 3.503115 2.878591 4.208594 0.000000 20 O 3.721452 4.182956 5.611888 2.823501 0.000000 21 O 2.380670 3.744781 4.934231 4.262782 2.765117 22 O 2.456742 1.438247 2.341106 2.347909 3.680291 23 O 3.780919 2.369308 1.422998 4.326566 6.300999 24 H 2.801612 3.369435 3.059390 6.010609 6.474977 25 H 3.897191 4.978964 5.457191 6.594359 6.488290 26 H 5.169162 5.823629 5.460504 8.274212 8.631566 27 H 6.075987 7.128139 6.927205 9.482897 9.127675 28 H 4.421762 5.312390 4.930392 7.901217 7.717562 29 H 4.644663 5.854457 5.883615 7.954776 6.935515 30 H 5.224851 6.629497 6.873020 8.501715 7.296164 31 H 3.625221 3.968986 4.274419 5.629949 6.533074 32 H 6.836891 7.684725 7.555752 9.807750 9.898188 33 H 5.976412 7.224611 7.494735 9.004338 8.405413 34 H 6.885011 8.082320 7.948972 10.280669 9.213529 35 H 3.884089 3.289295 4.311367 2.077365 2.871783 36 H 2.771189 3.234715 4.337621 3.307852 2.090360 37 H 2.138646 2.802876 4.252984 2.640549 2.554779 38 H 1.096292 2.204437 2.787242 4.298434 4.101517 39 H 2.158875 1.097577 2.139703 2.577165 4.385105 40 H 2.862872 2.131050 1.102262 4.714494 5.738717 41 H 2.752097 2.149834 1.098170 4.942437 6.216061 42 H 4.072251 3.101801 4.191554 0.970780 3.740870 43 H 4.462530 4.737052 6.098388 3.093910 0.968107 44 H 3.210862 4.425172 5.724904 4.338871 2.324065 45 H 4.500983 3.213870 1.953335 5.291495 7.219053 21 22 23 24 25 21 O 0.000000 22 O 4.100276 0.000000 23 O 6.090809 2.757085 0.000000 24 H 4.452126 4.651748 4.282105 0.000000 25 H 4.110712 6.243561 6.561981 3.053821 0.000000 26 H 6.271800 7.176617 6.470916 2.573303 3.043600 27 H 6.452216 8.300377 8.164858 3.923541 3.817232 28 H 5.309265 6.340829 6.226036 2.348732 3.951574 29 H 4.567100 6.466513 7.288517 4.048291 4.970931 30 H 4.637888 7.410606 8.288713 4.520036 4.276782 31 H 4.869181 5.363248 4.997307 2.846707 2.326932 32 H 7.377646 9.053130 8.554315 4.623914 3.508563 33 H 5.717178 8.415696 8.722457 4.588498 2.623334 34 H 6.703668 8.806946 9.319572 5.649008 6.148456 35 H 4.569980 1.978881 4.505739 6.456520 7.609486 36 H 2.614743 2.605774 5.216868 5.363322 6.237511 37 H 2.091299 3.262480 5.058342 4.523430 4.247389 38 H 2.519069 2.822088 4.132532 2.743755 4.243190 39 H 4.127028 2.085195 2.529276 3.755780 4.914023 40 H 5.033207 2.498485 2.099126 3.325523 5.947831 41 H 5.088255 3.303673 2.098730 2.202682 4.777211 42 H 5.150338 2.492549 3.985345 6.357167 7.180498 43 H 3.633192 3.962778 6.673139 7.245454 7.435363 44 H 0.970061 4.590446 6.790524 5.399814 4.771261 45 H 6.855550 3.636250 0.967208 4.483780 6.998159 26 27 28 29 30 26 H 0.000000 27 H 2.441301 0.000000 28 H 2.691756 2.387562 0.000000 29 H 4.967218 3.827149 2.508546 0.000000 30 H 4.756195 3.145042 3.046388 1.787524 0.000000 31 H 3.429416 5.298401 4.814137 6.323169 6.159591 32 H 2.259280 2.645939 4.350170 6.159599 5.300780 33 H 3.376766 2.447901 4.021359 4.773760 3.409229 34 H 5.517249 3.475837 3.447449 2.401032 2.329313 35 H 8.957947 9.875085 7.972211 7.616173 8.508550 36 H 7.741593 8.145726 6.365411 5.512227 6.316414 37 H 6.458488 7.350048 6.170338 6.150329 6.282200 38 H 5.147938 5.718315 3.836154 3.744943 4.595697 39 H 5.965213 7.504323 5.923444 6.665455 7.238634 40 H 5.776390 6.937197 4.729749 5.408716 6.633186 41 H 4.435195 6.068439 4.212915 5.575609 6.427306 42 H 8.628128 10.007704 8.354118 8.583943 9.220393 43 H 9.487552 9.964676 8.450315 7.553160 8.030692 44 H 7.144569 7.254838 6.235057 5.322562 5.272050 45 H 6.479891 8.232510 6.281687 7.540375 8.608773 31 32 33 34 35 31 H 0.000000 32 H 4.538825 0.000000 33 H 4.745157 2.567723 0.000000 34 H 7.794550 6.087471 4.861899 0.000000 35 H 6.930156 10.697995 9.750558 10.016163 0.000000 36 H 6.293638 9.316943 7.979769 7.892256 2.425349 37 H 4.009325 7.672550 6.534851 8.308747 3.810380 38 H 4.337342 6.894880 5.926662 6.064621 4.191499 39 H 3.528099 7.687703 7.366162 8.820341 3.643713 40 H 5.105384 7.930750 7.733540 7.496372 4.328654 41 H 3.557949 6.559173 6.725481 7.450962 5.280055 42 H 5.945740 10.250360 9.650213 10.906596 2.312734 43 H 7.413358 10.820343 9.324506 9.853978 2.672633 44 H 5.556276 8.106856 6.309357 7.387155 4.673089 45 H 5.404916 8.624696 9.018548 9.432048 5.373921 36 37 38 39 40 36 H 0.000000 37 H 3.041995 0.000000 38 H 2.663355 3.034098 0.000000 39 H 3.935460 2.652324 3.081102 0.000000 40 H 4.128235 4.752981 2.647797 3.034693 0.000000 41 H 5.012578 4.501787 2.950137 2.540707 1.783749 42 H 4.025919 3.479942 4.856441 2.693647 4.754603 43 H 2.357500 3.458084 4.752471 4.983772 6.139226 44 H 2.814444 2.324703 3.417112 4.706527 5.840501 45 H 6.015453 5.935627 4.724385 3.410776 2.391516 41 42 43 44 45 41 H 0.000000 42 H 4.988945 0.000000 43 H 6.814887 3.889253 0.000000 44 H 5.954478 5.287523 3.174379 0.000000 45 H 2.314208 4.919891 7.586510 7.606913 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009251 0.596584 -0.035215 2 6 0 -1.918869 1.154695 -1.138903 3 6 0 -3.339561 1.263080 -0.607879 4 6 0 -3.778011 -0.068750 0.026188 5 6 0 -2.737895 -0.581305 1.025968 6 6 0 -3.055515 -1.973140 1.551071 7 8 0 0.246891 0.466322 -0.622661 8 8 0 -1.470260 2.444607 -1.517015 9 8 0 -4.199866 1.556694 -1.712194 10 8 0 -3.942186 -1.041273 -0.991477 11 8 0 -1.446703 -0.658746 0.431671 12 8 0 -4.247026 -1.844812 2.323685 13 6 0 4.237236 -0.417973 0.145718 14 6 0 3.328133 -1.588228 -0.232401 15 6 0 2.007279 -1.086338 -0.802873 16 6 0 1.335184 -0.083527 0.134816 17 6 0 2.346845 1.007214 0.561668 18 6 0 1.870262 1.904068 1.690012 19 8 0 4.622339 0.248420 -1.029761 20 8 0 3.853922 -2.461441 -1.225587 21 8 0 1.114484 -2.173188 -0.984201 22 8 0 3.558127 0.410422 1.056835 23 8 0 2.821733 2.953296 1.826921 24 1 0 -0.999660 1.308245 0.813421 25 1 0 -1.901588 0.439450 -1.971816 26 1 0 -3.363116 2.071972 0.140602 27 1 0 -4.722199 0.091372 0.576567 28 1 0 -2.722303 0.120572 1.880414 29 1 0 -2.201136 -2.318015 2.153328 30 1 0 -3.182171 -2.648216 0.696008 31 1 0 -0.551651 2.327559 -1.806508 32 1 0 -5.044798 1.871022 -1.354694 33 1 0 -4.316846 -0.559725 -1.748079 34 1 0 -4.524517 -2.729364 2.597908 35 1 0 5.114864 -0.762958 0.716658 36 1 0 3.113138 -2.132326 0.701205 37 1 0 2.217995 -0.570835 -1.751181 38 1 0 0.934954 -0.628636 0.997676 39 1 0 2.568354 1.630693 -0.314050 40 1 0 1.803363 1.289779 2.602785 41 1 0 0.867165 2.284888 1.456028 42 1 0 5.152553 1.015872 -0.760867 43 1 0 4.684662 -2.842395 -0.906251 44 1 0 1.579200 -2.798082 -1.562619 45 1 0 2.487071 3.578437 2.484715 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3918384 0.1393128 0.1279620 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2298.2121547728 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.85850018 A.U. after 13 cycles Convg = 0.3477D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007438060 RMS 0.001319514 Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.45D-01 RLast= 8.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00230 0.00258 0.00365 0.00468 0.00510 Eigenvalues --- 0.00515 0.00765 0.01261 0.01267 0.01299 Eigenvalues --- 0.01317 0.01320 0.01329 0.01335 0.01348 Eigenvalues --- 0.01375 0.01388 0.01423 0.02829 0.02868 Eigenvalues --- 0.03123 0.03273 0.04232 0.04375 0.04535 Eigenvalues --- 0.04711 0.04719 0.04764 0.04830 0.04876 Eigenvalues --- 0.05116 0.05297 0.05429 0.05519 0.05578 Eigenvalues --- 0.05614 0.05685 0.06050 0.06099 0.06160 Eigenvalues --- 0.06445 0.06512 0.06616 0.06776 0.07006 Eigenvalues --- 0.07062 0.07226 0.07331 0.07873 0.08199 Eigenvalues --- 0.08951 0.08996 0.10491 0.10695 0.10762 Eigenvalues --- 0.11424 0.11710 0.12672 0.13450 0.13667 Eigenvalues --- 0.13885 0.15558 0.15867 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16017 0.16043 0.16119 Eigenvalues --- 0.16304 0.16812 0.17312 0.17655 0.18577 Eigenvalues --- 0.18885 0.19225 0.19621 0.20052 0.20640 Eigenvalues --- 0.22012 0.23259 0.25192 0.25631 0.26204 Eigenvalues --- 0.26640 0.26863 0.27301 0.27428 0.27485 Eigenvalues --- 0.27763 0.30956 0.33898 0.34133 0.34157 Eigenvalues --- 0.34253 0.34277 0.34355 0.34371 0.34395 Eigenvalues --- 0.34477 0.34549 0.34593 0.34645 0.34947 Eigenvalues --- 0.35399 0.36929 0.37641 0.37975 0.38297 Eigenvalues --- 0.39446 0.40669 0.41197 0.41248 0.41314 Eigenvalues --- 0.41361 0.41643 0.41749 0.42001 0.44189 Eigenvalues --- 0.45034 0.51045 0.51226 0.51265 0.51269 Eigenvalues --- 0.51307 0.51339 0.51358 0.525041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.692 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.03673 -0.03673 Cosine: 0.997 > 0.970 Length: 1.003 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.19233395 RMS(Int)= 0.00547409 Iteration 2 RMS(Cart)= 0.01275792 RMS(Int)= 0.00014458 Iteration 3 RMS(Cart)= 0.00005510 RMS(Int)= 0.00014313 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014313 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90122 0.00130 0.00003 0.00133 0.00135 2.90257 R2 2.63205 0.00312 -0.00020 0.00323 0.00303 2.63508 R3 2.66257 0.00174 -0.00031 -0.00141 -0.00172 2.66085 R4 2.09303 0.00068 0.00029 0.00273 0.00301 2.09604 R5 2.87344 0.00263 -0.00009 0.00398 0.00390 2.87734 R6 2.67788 0.00020 -0.00022 -0.00130 -0.00153 2.67635 R7 2.07493 0.00003 0.00003 0.00123 0.00126 2.07620 R8 2.90800 0.00262 0.00001 0.00719 0.00720 2.91520 R9 2.70293 0.00112 0.00009 0.00408 0.00417 2.70711 R10 2.08306 -0.00142 -0.00003 -0.00312 -0.00315 2.07991 R11 2.89326 0.00222 -0.00000 0.00299 0.00299 2.89626 R12 2.67808 0.00007 -0.00029 -0.00155 -0.00184 2.67624 R13 2.08731 -0.00065 0.00013 0.00005 0.00019 2.08750 R14 2.87451 0.00247 -0.00006 0.00457 0.00451 2.87902 R15 2.69003 0.00184 -0.00012 0.00118 0.00105 2.69108 R16 2.08979 -0.00053 0.00013 0.00042 0.00054 2.09034 R17 2.69450 -0.00078 -0.00011 -0.00189 -0.00200 2.69250 R18 2.08009 -0.00062 0.00007 -0.00033 -0.00027 2.07982 R19 2.07259 -0.00044 0.00002 -0.00055 -0.00053 2.07206 R20 2.71259 -0.00063 0.00011 0.00231 0.00242 2.71501 R21 1.83347 0.00111 -0.00008 0.00068 0.00060 1.83407 R22 1.83266 0.00074 -0.00010 -0.00015 -0.00024 1.83242 R23 1.83674 0.00219 0.00004 0.00323 0.00328 1.84001 R24 1.82692 0.00140 -0.00010 0.00079 0.00068 1.82760 R25 2.89007 0.00188 0.00002 0.00466 0.00497 2.89504 R26 2.65514 0.00078 -0.00034 -0.00158 -0.00192 2.65322 R27 2.65744 0.00390 -0.00013 0.00616 0.00611 2.66355 R28 2.08318 -0.00082 0.00012 -0.00060 -0.00048 2.08270 R29 2.87958 0.00318 0.00009 0.00999 0.01022 2.88980 R30 2.68937 -0.00037 -0.00019 -0.00202 -0.00220 2.68717 R31 2.08203 -0.00038 0.00010 0.00034 0.00044 2.08248 R32 2.88862 0.00348 -0.00031 0.00279 0.00238 2.89100 R33 2.67995 -0.00107 -0.00031 -0.00446 -0.00477 2.67518 R34 2.07821 -0.00011 0.00006 0.00067 0.00072 2.07894 R35 2.92473 -0.00291 -0.00028 -0.00978 -0.01036 2.91437 R36 2.07169 -0.00050 -0.00002 -0.00120 -0.00122 2.07047 R37 2.86880 0.00193 -0.00037 0.00287 0.00250 2.87130 R38 2.71789 0.00063 0.00001 -0.00175 -0.00184 2.71605 R39 2.07412 -0.00019 -0.00002 0.00023 0.00020 2.07432 R40 2.68908 -0.00189 -0.00026 -0.00558 -0.00584 2.68324 R41 2.08297 -0.00036 0.00009 0.00099 0.00108 2.08405 R42 2.07524 0.00089 0.00007 0.00168 0.00175 2.07699 R43 1.83451 0.00094 -0.00008 0.00047 0.00039 1.83490 R44 1.82946 0.00125 -0.00010 0.00065 0.00056 1.83002 R45 1.83315 0.00140 -0.00006 0.00137 0.00131 1.83446 R46 1.82776 0.00157 -0.00011 0.00104 0.00093 1.82869 A1 1.83914 0.00159 -0.00052 0.00439 0.00390 1.84304 A2 1.95860 -0.00063 -0.00017 -0.00470 -0.00494 1.95366 A3 1.89903 -0.00004 0.00057 0.00603 0.00661 1.90564 A4 1.91393 0.00086 0.00016 0.00771 0.00788 1.92182 A5 1.95567 -0.00190 0.00029 -0.01224 -0.01195 1.94372 A6 1.89786 0.00009 -0.00032 -0.00139 -0.00167 1.89619 A7 1.90543 0.00021 0.00009 0.00218 0.00222 1.90765 A8 1.91257 0.00024 -0.00004 0.00489 0.00488 1.91745 A9 1.87465 0.00012 -0.00051 -0.00669 -0.00720 1.86745 A10 1.90084 0.00020 -0.00014 -0.00115 -0.00129 1.89955 A11 1.90292 0.00006 -0.00017 -0.00062 -0.00078 1.90214 A12 1.96661 -0.00081 0.00076 0.00141 0.00217 1.96878 A13 1.92668 0.00065 -0.00001 0.00518 0.00514 1.93181 A14 1.88281 0.00007 -0.00044 -0.00448 -0.00492 1.87789 A15 1.88536 -0.00013 -0.00006 -0.00223 -0.00229 1.88307 A16 1.90119 0.00013 -0.00065 -0.00062 -0.00125 1.89994 A17 1.92754 0.00001 0.00043 0.00171 0.00214 1.92969 A18 1.93987 -0.00072 0.00072 0.00038 0.00109 1.94097 A19 1.94469 -0.00088 0.00037 -0.00542 -0.00510 1.93959 A20 1.90821 -0.00056 -0.00032 -0.00250 -0.00280 1.90541 A21 1.90012 0.00080 -0.00000 0.00444 0.00443 1.90455 A22 1.89429 0.00162 0.00006 0.00841 0.00849 1.90278 A23 1.87954 -0.00005 -0.00049 -0.00815 -0.00862 1.87092 A24 1.93720 -0.00095 0.00038 0.00316 0.00354 1.94075 A25 1.97131 0.00009 -0.00031 -0.00238 -0.00267 1.96864 A26 1.94099 -0.00016 0.00020 0.00104 0.00120 1.94219 A27 1.87721 0.00053 -0.00021 0.00145 0.00124 1.87846 A28 1.85849 0.00038 -0.00002 -0.00017 -0.00017 1.85832 A29 1.89332 -0.00053 0.00019 0.00105 0.00123 1.89454 A30 1.92230 -0.00036 0.00017 -0.00103 -0.00085 1.92145 A31 1.85375 0.00320 -0.00053 0.00485 0.00432 1.85807 A32 1.88966 0.00003 -0.00024 -0.00203 -0.00227 1.88739 A33 1.89461 0.00005 -0.00037 -0.00125 -0.00162 1.89298 A34 1.96096 -0.00174 0.00055 -0.00312 -0.00256 1.95840 A35 1.96204 -0.00137 0.00037 0.00274 0.00310 1.96514 A36 1.90006 -0.00001 0.00015 -0.00121 -0.00106 1.89900 A37 2.09096 -0.00744 -0.00011 -0.01632 -0.01643 2.07453 A38 1.84370 0.00005 0.00002 0.00072 0.00075 1.84445 A39 1.88173 0.00006 0.00045 0.00705 0.00750 1.88923 A40 1.83760 -0.00072 -0.00033 -0.00386 -0.00419 1.83341 A41 1.95141 0.00134 -0.00063 -0.00464 -0.00533 1.94608 A42 1.88726 -0.00096 0.00044 0.00116 0.00160 1.88886 A43 1.89547 0.00207 -0.00038 0.00097 0.00057 1.89604 A44 1.90063 -0.00094 -0.00015 0.00092 0.00052 1.90114 A45 1.94103 -0.00077 0.00029 -0.00226 -0.00183 1.93920 A46 1.97688 -0.00051 0.00023 -0.00060 -0.00023 1.97665 A47 1.94284 -0.00103 0.00054 0.00321 0.00371 1.94655 A48 1.80622 0.00103 -0.00052 -0.00247 -0.00297 1.80325 A49 1.93456 -0.00113 0.00020 0.00561 0.00551 1.94007 A50 2.00692 -0.00154 0.00062 -0.00097 -0.00025 2.00667 A51 1.85915 0.00118 -0.00039 -0.00103 -0.00136 1.85779 A52 1.83493 0.00236 -0.00057 0.00195 0.00144 1.83637 A53 1.88677 -0.00022 -0.00039 -0.00866 -0.00892 1.87785 A54 1.93954 -0.00067 0.00049 0.00259 0.00303 1.94257 A55 1.94716 -0.00012 -0.00083 -0.01165 -0.01285 1.93432 A56 1.91893 -0.00016 -0.00014 -0.00194 -0.00179 1.91714 A57 1.88718 -0.00033 0.00043 0.00299 0.00331 1.89049 A58 1.88011 0.00160 -0.00004 0.01130 0.01138 1.89149 A59 1.88146 -0.00006 -0.00017 -0.00373 -0.00387 1.87759 A60 1.94938 -0.00094 0.00076 0.00278 0.00348 1.95286 A61 1.83479 0.00456 0.00067 0.03646 0.03725 1.87204 A62 1.95105 -0.00579 -0.00061 -0.02658 -0.02667 1.92438 A63 1.90606 0.00094 -0.00015 0.00261 0.00188 1.90793 A64 1.92210 0.00126 -0.00096 -0.01020 -0.01189 1.91021 A65 1.89350 -0.00043 0.00028 0.00300 0.00341 1.89691 A66 1.95194 -0.00015 0.00078 -0.00229 -0.00145 1.95049 A67 1.99998 -0.00298 0.00030 -0.00447 -0.00365 1.99634 A68 1.93160 -0.00070 -0.00062 -0.01511 -0.01653 1.91507 A69 1.88831 0.00113 0.00003 0.00151 0.00153 1.88983 A70 1.82723 0.00313 0.00027 0.01850 0.01906 1.84630 A71 1.89736 -0.00023 -0.00007 0.00076 0.00050 1.89786 A72 1.91817 -0.00030 0.00009 -0.00074 -0.00054 1.91764 A73 1.87256 0.00314 -0.00052 0.00311 0.00256 1.87511 A74 1.88105 0.00117 -0.00081 0.00898 0.00815 1.88920 A75 1.91055 -0.00109 -0.00033 -0.01263 -0.01296 1.89759 A76 1.95177 -0.00129 0.00024 0.00251 0.00270 1.95447 A77 1.95580 -0.00202 0.00124 -0.00361 -0.00240 1.95340 A78 1.89047 0.00020 0.00012 0.00171 0.00184 1.89232 A79 1.86807 -0.00026 0.00042 0.00231 0.00273 1.87080 A80 1.90527 -0.00070 0.00050 0.00293 0.00343 1.90870 A81 1.84246 -0.00004 -0.00005 0.00010 0.00005 1.84251 A82 2.01317 0.00144 -0.00036 -0.01210 -0.01294 2.00022 A83 1.88667 -0.00099 0.00064 0.00225 0.00289 1.88956 D1 3.09007 0.00065 0.00064 0.00998 0.01062 3.10069 D2 -1.11266 0.00117 0.00050 0.01281 0.01332 -1.09935 D3 1.02907 0.00040 0.00108 0.01330 0.01438 1.04345 D4 1.00805 -0.00104 0.00088 0.00047 0.00135 1.00940 D5 3.08850 -0.00052 0.00074 0.00331 0.00405 3.09255 D6 -1.05294 -0.00129 0.00132 0.00379 0.00511 -1.04783 D7 -1.09296 -0.00072 0.00100 0.00114 0.00214 -1.09081 D8 0.98749 -0.00020 0.00086 0.00397 0.00485 0.99234 D9 3.12923 -0.00097 0.00144 0.00445 0.00591 3.13514 D10 -3.10204 -0.00140 0.00174 -0.04573 -0.04400 3.13715 D11 -0.99057 -0.00077 0.00131 -0.04464 -0.04333 -1.03390 D12 1.11867 -0.00131 0.00121 -0.04916 -0.04794 1.07072 D13 -1.08995 0.00034 -0.00119 -0.01376 -0.01491 -1.10486 D14 -3.12759 -0.00179 -0.00054 -0.02126 -0.02177 3.13382 D15 1.01174 -0.00005 -0.00080 -0.01012 -0.01089 1.00085 D16 -0.89115 -0.00022 0.00065 0.00953 0.01020 -0.88095 D17 -2.96665 -0.00079 0.00172 0.01001 0.01175 -2.95491 D18 1.21802 0.00010 0.00114 0.01334 0.01448 1.23250 D19 -2.97887 -0.00075 0.00073 0.00299 0.00373 -2.97514 D20 1.22881 -0.00132 0.00180 0.00346 0.00527 1.23409 D21 -0.86970 -0.00043 0.00122 0.00680 0.00801 -0.86169 D22 1.15203 0.00008 -0.00001 0.00238 0.00237 1.15440 D23 -0.92347 -0.00049 0.00106 0.00286 0.00392 -0.91956 D24 -3.02199 0.00040 0.00047 0.00619 0.00665 -3.01533 D25 1.01247 -0.00030 -0.00008 -0.00508 -0.00515 1.00732 D26 3.09575 0.00022 -0.00008 -0.00022 -0.00032 3.09543 D27 -1.07367 -0.00009 0.00010 -0.00089 -0.00079 -1.07446 D28 0.87727 -0.00003 -0.00134 -0.01260 -0.01393 0.86334 D29 -1.21657 -0.00113 -0.00145 -0.01801 -0.01946 -1.23603 D30 2.94764 -0.00012 -0.00172 -0.02309 -0.02482 2.92282 D31 2.94155 0.00052 -0.00230 -0.01538 -0.01766 2.92389 D32 0.84771 -0.00058 -0.00240 -0.02079 -0.02319 0.82452 D33 -1.27127 0.00043 -0.00267 -0.02587 -0.02855 -1.29982 D34 -1.20653 -0.00029 -0.00154 -0.01422 -0.01575 -1.22228 D35 2.98281 -0.00139 -0.00165 -0.01963 -0.02127 2.96154 D36 0.86384 -0.00038 -0.00192 -0.02471 -0.02664 0.83720 D37 -2.86621 0.00075 0.00411 0.07009 0.07420 -2.79201 D38 1.32530 -0.00015 0.00477 0.06683 0.07159 1.39690 D39 -0.80234 0.00022 0.00419 0.06486 0.06904 -0.73330 D40 -3.02318 0.00003 0.00070 0.00006 0.00078 -3.02241 D41 -0.93475 0.00047 0.00060 -0.00106 -0.00043 -0.93518 D42 1.17141 0.00027 0.00080 -0.00077 0.00004 1.17145 D43 -0.92114 -0.00015 0.00057 -0.00092 -0.00035 -0.92149 D44 1.16729 0.00029 0.00048 -0.00204 -0.00155 1.16574 D45 -3.00973 0.00009 0.00067 -0.00175 -0.00108 -3.01081 D46 1.17736 -0.00040 0.00078 0.00292 0.00369 1.18105 D47 -3.01739 0.00003 0.00069 0.00181 0.00249 -3.01490 D48 -0.91123 -0.00016 0.00088 0.00209 0.00296 -0.90827 D49 -0.64569 -0.00005 0.00716 0.07599 0.08314 -0.56256 D50 -2.77022 0.00036 0.00687 0.07894 0.08584 -2.68438 D51 1.45069 -0.00001 0.00720 0.08187 0.08905 1.53974 D52 -1.16034 -0.00022 -0.00065 -0.03967 -0.04033 -1.20067 D53 3.01325 0.00003 -0.00088 -0.03760 -0.03849 2.97476 D54 0.95319 0.00001 -0.00072 -0.03434 -0.03508 0.91812 D55 2.98753 -0.00034 -0.00070 -0.03937 -0.04006 2.94747 D56 0.87794 -0.00009 -0.00093 -0.03731 -0.03822 0.83972 D57 -1.18212 -0.00011 -0.00077 -0.03405 -0.03481 -1.21693 D58 0.91896 0.00015 -0.00098 -0.03862 -0.03961 0.87935 D59 -1.19064 0.00040 -0.00121 -0.03655 -0.03777 -1.22840 D60 3.03249 0.00037 -0.00105 -0.03330 -0.03435 2.99814 D61 1.04003 0.00034 0.00047 0.01786 0.01832 1.05835 D62 -3.08882 0.00061 0.00020 0.01545 0.01564 -3.07318 D63 -1.03937 0.00001 0.00050 0.01606 0.01656 -1.02281 D64 3.04343 -0.00034 -0.00205 -0.04687 -0.04892 2.99452 D65 -1.17675 0.00073 -0.00237 -0.04803 -0.05041 -1.22716 D66 0.97383 -0.00165 -0.00148 -0.04992 -0.05141 0.92242 D67 2.34711 0.00018 -0.01113 -0.15438 -0.16488 2.18223 D68 -1.85096 0.00138 -0.01220 -0.15860 -0.17134 -2.02230 D69 0.31842 -0.00215 -0.01173 -0.17811 -0.18993 0.12849 D70 -1.17028 -0.00053 -0.00050 -0.02224 -0.02268 -1.19296 D71 0.90759 0.00064 -0.00067 -0.01620 -0.01685 0.89075 D72 3.06440 -0.00036 0.00009 -0.01428 -0.01414 3.05026 D73 0.98979 -0.00044 -0.00056 -0.02178 -0.02228 0.96752 D74 3.06767 0.00073 -0.00073 -0.01574 -0.01644 3.05123 D75 -1.05871 -0.00027 0.00003 -0.01382 -0.01374 -1.07245 D76 2.96920 -0.00015 -0.00111 -0.02545 -0.02653 2.94266 D77 -1.23611 0.00102 -0.00128 -0.01941 -0.02070 -1.25681 D78 0.92069 0.00002 -0.00052 -0.01749 -0.01799 0.90270 D79 3.08304 0.00011 0.00058 0.00982 0.01027 3.09331 D80 0.96923 0.00018 0.00089 0.00836 0.00937 0.97860 D81 -1.05754 -0.00011 0.00104 0.00973 0.01079 -1.04675 D82 -1.07484 -0.00078 0.00037 -0.00348 -0.00287 -1.07771 D83 1.03606 0.00085 -0.00007 -0.00199 -0.00193 1.03413 D84 -3.14106 -0.00000 0.00038 -0.00001 0.00054 -3.14053 D85 -0.92503 0.00021 -0.00123 0.00733 0.00627 -0.91876 D86 -3.00978 -0.00161 -0.00054 0.00193 0.00141 -3.00837 D87 1.14101 -0.00015 -0.00165 -0.00219 -0.00387 1.13714 D88 -3.10380 0.00123 -0.00173 0.00392 0.00232 -3.10148 D89 1.09463 -0.00059 -0.00105 -0.00149 -0.00254 1.09209 D90 -1.03776 0.00087 -0.00216 -0.00561 -0.00782 -1.04558 D91 1.10649 0.00088 -0.00181 0.00412 0.00241 1.10890 D92 -0.97826 -0.00094 -0.00112 -0.00129 -0.00245 -0.98071 D93 -3.11065 0.00052 -0.00223 -0.00541 -0.00773 -3.11838 D94 1.04568 0.00044 0.00155 0.03001 0.03169 1.07737 D95 -3.10494 -0.00022 0.00178 0.03790 0.03954 -3.06540 D96 -1.06782 0.00053 0.00125 0.03007 0.03132 -1.03650 D97 2.97259 -0.00313 0.00224 0.02018 0.02210 2.99469 D98 0.86829 0.00042 0.00309 0.03588 0.03865 0.90694 D99 -1.27330 0.00008 0.00254 0.04322 0.04573 -1.22757 D100 -1.20300 -0.00236 0.00153 0.01806 0.01941 -1.18359 D101 2.97589 0.00119 0.00237 0.03376 0.03596 3.01184 D102 0.83430 0.00085 0.00182 0.04109 0.04303 0.87733 D103 0.90314 -0.00261 0.00232 0.02563 0.02780 0.93094 D104 -1.20117 0.00094 0.00316 0.04133 0.04435 -1.15681 D105 2.94043 0.00060 0.00261 0.04867 0.05143 2.99185 D106 -0.99148 0.00101 0.00133 0.04047 0.04171 -0.94977 D107 -3.11670 0.00025 0.00246 0.04881 0.05140 -3.06531 D108 1.10356 -0.00012 0.00225 0.04473 0.04694 1.15050 D109 1.29916 -0.00410 -0.00363 -0.10002 -0.10367 1.19549 D110 -2.92302 -0.00258 -0.00351 -0.09007 -0.09346 -3.01648 D111 -0.82052 -0.00265 -0.00376 -0.09914 -0.10301 -0.92353 D112 -2.95117 -0.00119 -0.00380 -0.07752 -0.08126 -3.03243 D113 -0.89017 0.00033 -0.00369 -0.06757 -0.07105 -0.96122 D114 1.21233 0.00025 -0.00393 -0.07664 -0.08060 1.13173 D115 -0.84432 -0.00096 -0.00357 -0.08222 -0.08597 -0.93029 D116 1.21668 0.00056 -0.00345 -0.07226 -0.07575 1.14093 D117 -2.96400 0.00048 -0.00370 -0.08134 -0.08530 -3.04931 D118 -3.00023 0.00087 -0.00044 0.04548 0.04480 -2.95542 D119 1.17844 0.00001 0.00003 0.03582 0.03559 1.21403 D120 -0.87413 -0.00030 0.00055 0.03560 0.03592 -0.83820 D121 1.16372 0.00132 -0.00004 0.05406 0.05432 1.21804 D122 -0.94080 0.00045 0.00043 0.04440 0.04511 -0.89569 D123 -2.99337 0.00015 0.00095 0.04418 0.04544 -2.94792 D124 -0.88551 0.00015 -0.00025 0.04499 0.04469 -0.84082 D125 -2.99003 -0.00071 0.00022 0.03533 0.03547 -2.95455 D126 1.24059 -0.00102 0.00074 0.03511 0.03581 1.27640 D127 1.03826 0.00031 0.00205 0.04980 0.05143 1.08968 D128 -3.08126 -0.00172 0.00223 0.04745 0.04944 -3.03182 D129 -1.04634 -0.00046 0.00234 0.05790 0.06013 -0.98622 D130 3.04822 -0.00077 0.00180 0.02163 0.02343 3.07165 D131 -1.17587 0.00186 0.00062 0.03590 0.03651 -1.13936 D132 0.95067 -0.00027 0.00180 0.03733 0.03913 0.98981 Item Value Threshold Converged? Maximum Force 0.007438 0.002500 NO RMS Force 0.001320 0.001667 YES Maximum Displacement 0.790741 0.010000 NO RMS Displacement 0.196602 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535973 0.000000 3 C 2.494710 1.522621 0.000000 4 C 2.855352 2.521416 1.542657 0.000000 5 C 2.341049 2.891106 2.536410 1.532632 0.000000 6 C 3.646509 4.282129 3.903024 2.545453 1.523512 7 O 1.394426 2.335699 3.681593 4.128116 3.570075 8 O 2.417268 1.416262 2.390946 3.750953 4.147980 9 O 3.731542 2.385216 1.432540 2.420869 3.769664 10 O 3.511022 3.007707 2.412541 1.416205 2.401965 11 O 1.408062 2.440854 2.890177 2.441529 1.424060 12 O 4.686286 5.155164 4.392051 2.970209 2.362467 13 C 5.347226 6.513854 7.813345 8.013209 6.984162 14 C 4.815126 6.010998 7.239335 7.200966 6.137350 15 C 3.499552 4.564602 5.834692 5.870186 4.979687 16 C 2.437760 3.708034 4.919643 5.127464 4.197759 17 C 3.480846 4.588881 5.844384 6.313630 5.447982 18 C 3.640402 4.688887 5.717578 6.326502 5.499216 19 O 5.794152 6.707663 8.133616 8.511479 7.679828 20 O 5.820930 6.863020 8.113519 7.995221 7.018654 21 O 3.528659 4.526338 5.587260 5.291702 4.389648 22 O 4.696978 5.930237 7.139677 7.440983 6.395304 23 O 4.916149 5.767453 6.834011 7.601105 6.871604 24 H 1.109176 2.170068 2.747751 3.202577 2.564518 25 H 2.133753 1.098676 2.147996 2.798155 3.271586 26 H 2.792886 2.135302 1.100642 2.187223 2.873757 27 H 3.796307 3.462096 2.171761 1.104656 2.137822 28 H 2.600096 3.281974 2.806544 2.144608 1.106160 29 H 3.816811 4.779497 4.660147 3.472193 2.139261 30 H 3.988782 4.416781 4.117550 2.714198 2.140391 31 H 2.521874 1.921126 3.217103 4.425611 4.609022 32 H 4.439045 3.207857 1.965260 2.740111 4.160015 33 H 3.863436 2.968358 2.328636 1.915640 3.182929 34 H 5.506602 5.993162 5.262253 3.779488 3.208569 35 H 6.293722 7.532860 8.781195 8.910647 7.785263 36 H 4.909178 6.261019 7.331019 7.121194 5.890985 37 H 3.841122 4.599973 6.005346 6.237076 5.576263 38 H 2.483511 3.972750 4.917876 4.874164 3.692937 39 H 3.847288 4.652042 6.042096 6.688639 6.026731 40 H 3.922197 5.161354 6.004659 6.405588 5.386787 41 H 2.969414 3.823485 4.774706 5.532117 4.890851 42 H 6.308278 7.192133 8.616176 9.104646 8.288817 43 H 6.654922 7.763963 8.994092 8.838418 7.784081 44 H 4.464352 5.357235 6.426737 6.084343 5.235765 45 H 5.291924 6.064281 6.977628 7.805917 7.128077 6 7 8 9 10 6 C 0.000000 7 O 4.654659 0.000000 8 O 5.608997 2.770427 0.000000 9 O 4.943800 4.710706 2.876469 0.000000 10 O 2.858438 4.503702 4.319091 2.696226 0.000000 11 O 2.362102 2.297247 3.663784 4.126109 2.908331 12 O 1.424811 5.850571 6.402314 5.319386 3.470099 13 C 7.514850 4.180342 6.663388 8.890512 8.296200 14 C 6.457904 3.748929 6.467633 8.304316 7.312167 15 C 5.480315 2.389339 5.095228 6.828434 5.927995 16 C 4.998752 1.436723 4.111323 6.062563 5.530042 17 C 6.369353 2.444805 4.536711 6.952640 6.857830 18 C 6.572430 3.078477 4.418050 6.883975 7.145563 19 O 8.334323 4.464964 6.673589 9.048934 8.687066 20 O 7.177837 4.727790 7.382149 9.054731 7.874038 21 O 4.580630 2.840214 5.400458 6.539483 5.127495 22 O 7.089864 3.693281 5.967367 8.300463 7.949940 23 O 7.985152 4.240310 5.215952 7.887961 8.418375 24 H 3.929448 2.074057 2.649177 4.096724 4.188155 25 H 4.425361 2.543568 2.102139 2.564063 2.728555 26 H 4.303346 4.030133 2.537438 2.098668 3.361025 27 H 2.821327 5.133505 4.530980 2.788375 2.087387 28 H 2.148698 3.886300 4.291503 4.147110 3.335848 29 H 1.100592 4.614361 6.045293 5.820324 3.809574 30 H 1.096487 4.855459 5.819263 4.934054 2.442956 31 H 6.006394 2.346998 0.970550 3.728911 4.869070 32 H 5.262971 5.526147 3.590341 0.969675 3.167739 33 H 3.815899 4.782939 4.099920 2.081895 0.973693 34 H 1.956343 6.591065 7.284986 6.100992 4.021892 35 H 8.205730 5.203496 7.695023 9.907600 9.225076 36 H 6.041975 4.088242 6.842107 8.503165 7.320503 37 H 6.205644 2.549652 4.942650 6.826624 6.185060 38 H 4.330473 2.075095 4.573372 6.197918 5.401817 39 H 7.035204 2.625302 4.381141 6.981708 7.121917 40 H 6.310557 3.600867 5.094329 7.287978 7.311949 41 H 6.128623 2.687429 3.448251 5.903899 6.422245 42 H 9.029465 5.002513 6.992051 9.531264 9.375353 43 H 7.863171 5.581890 8.263996 9.976544 8.750033 44 H 5.269186 3.709381 6.213404 7.287211 5.758494 45 H 8.294627 4.828457 5.417341 8.022392 8.742243 11 12 13 14 15 11 O 0.000000 12 O 3.581567 0.000000 13 C 5.663246 8.770141 0.000000 14 C 4.800977 7.780247 1.531990 0.000000 15 C 3.572730 6.846221 2.525204 1.529214 0.000000 16 C 2.871462 6.234423 2.916004 2.518456 1.529851 17 C 4.235757 7.504908 2.395685 2.879079 2.507971 18 C 4.567685 7.496528 3.666894 4.266581 3.891175 19 O 6.296007 9.639949 1.404021 2.385980 2.969501 20 O 5.678027 8.549855 2.491701 1.421990 2.345636 21 O 3.081185 5.994365 3.762061 2.410869 1.415646 22 O 5.186309 8.230812 1.409489 2.394681 2.848038 23 O 5.942832 8.886576 4.051045 5.040344 4.874444 24 H 2.052185 4.744788 5.541496 5.223339 4.106691 25 H 2.668057 5.426555 6.584689 5.925726 4.407830 26 H 3.359084 4.589261 8.014452 7.596998 6.285614 27 H 3.361271 2.677354 8.955430 8.161921 6.886324 28 H 2.081767 2.516687 7.125960 6.456528 5.419333 29 H 2.490858 2.103998 6.887151 5.809698 5.043287 30 H 2.671288 2.105430 7.743757 6.556089 5.508862 31 H 3.837592 6.944852 5.937152 5.840257 4.509583 32 H 4.766547 5.383735 9.698522 9.130867 7.681589 33 H 3.571382 4.343835 8.733016 7.821666 6.367498 34 H 4.297978 0.967124 9.291368 8.208844 7.354962 35 H 6.519510 9.417616 1.102116 2.185806 3.481424 36 H 4.681852 7.291158 2.125366 1.102000 2.138128 37 H 4.154352 7.582841 2.787968 2.146206 1.100125 38 H 2.523959 5.499240 3.372449 2.828481 2.148221 39 H 4.766790 8.211747 2.644737 3.254402 2.762094 40 H 4.591415 7.140381 3.882169 4.384473 4.201285 41 H 4.089934 6.982528 4.506366 4.878236 4.172102 42 H 6.940330 10.290427 1.928693 3.226838 3.809809 43 H 6.479388 9.200279 2.696806 1.967966 3.209216 44 H 3.981609 6.681840 3.946628 2.489466 1.919395 45 H 6.356102 9.071575 4.973857 5.928838 5.716303 16 17 18 19 20 16 C 0.000000 17 C 1.542217 0.000000 18 C 2.573279 1.519425 0.000000 19 O 3.521355 2.865808 4.186005 0.000000 20 O 3.719272 4.165829 5.619840 2.817156 0.000000 21 O 2.389540 3.740619 4.948819 4.280131 2.766090 22 O 2.437304 1.437272 2.358501 2.349579 3.683519 23 O 3.769952 2.370171 1.419908 4.291406 6.306501 24 H 2.759361 3.452728 3.152384 6.104254 6.392338 25 H 3.914533 4.945044 5.340248 6.663113 6.571398 26 H 5.156301 5.878455 5.466192 8.399811 8.607965 27 H 6.073419 7.204113 7.062880 9.517461 8.992213 28 H 4.389748 5.424338 5.184951 7.907031 7.492740 29 H 4.632271 5.977872 6.245010 7.831800 6.548191 30 H 5.287823 6.758563 7.154979 8.456445 7.082191 31 H 3.617146 3.889909 3.953200 5.823646 6.721810 32 H 6.836114 7.690874 7.484021 9.909670 9.927136 33 H 5.965030 7.202790 7.470047 8.989553 8.355151 34 H 6.889475 8.210622 8.287130 10.196597 8.875108 35 H 3.866820 3.282757 4.330150 2.078858 2.880492 36 H 2.756691 3.242861 4.393236 3.308106 2.091642 37 H 2.137119 2.762415 4.202371 2.672638 2.567241 38 H 1.095644 2.198046 2.810865 4.282964 4.085075 39 H 2.155293 1.097686 2.141307 2.529232 4.309109 40 H 2.880814 2.138700 1.102833 4.706436 5.800038 41 H 2.719451 2.142158 1.099096 4.913661 6.188335 42 H 4.094622 3.099883 4.169889 0.970987 3.734860 43 H 4.459598 4.734695 6.126534 3.105205 0.968403 44 H 3.216937 4.411648 5.730585 4.347110 2.307510 45 H 4.492266 3.217027 1.952899 5.255366 7.229028 21 22 23 24 25 21 O 0.000000 22 O 4.101965 0.000000 23 O 6.091691 2.812416 0.000000 24 H 4.309612 4.637865 4.431177 0.000000 25 H 4.195977 6.228629 6.402319 3.055865 0.000000 26 H 6.192583 7.168276 6.518513 2.590941 3.042329 27 H 6.288517 8.306421 8.324148 3.915092 3.831363 28 H 5.037997 6.344993 6.527101 2.324480 3.942578 29 H 4.158255 6.502301 7.662834 4.029430 4.946718 30 H 4.422635 7.492511 8.557261 4.523163 4.287910 31 H 5.004716 5.318703 4.653268 2.857723 2.329359 32 H 7.373759 9.032731 8.473186 4.633357 3.509539 33 H 5.671104 8.386604 8.659939 4.557451 2.579703 34 H 6.381378 8.844642 9.690623 5.630622 6.159526 35 H 4.569765 1.979149 4.563405 6.401934 7.636546 36 H 2.609378 2.615878 5.292041 5.193535 6.273712 37 H 2.091798 3.255905 4.984739 4.543285 4.305000 38 H 2.552445 2.764032 4.150351 2.586549 4.297503 39 H 4.080060 2.084047 2.513215 3.971663 4.890419 40 H 5.108008 2.507417 2.098745 3.283291 5.865201 41 H 5.059326 3.308191 2.095092 2.372101 4.595429 42 H 5.169875 2.499480 3.952538 6.492674 7.241488 43 H 3.622576 3.981136 6.713680 7.147986 7.513399 44 H 0.970755 4.579684 6.781715 5.274594 4.901052 45 H 6.862961 3.680881 0.967700 4.640734 6.815599 26 27 28 29 30 26 H 0.000000 27 H 2.441358 0.000000 28 H 2.700768 2.381355 0.000000 29 H 4.980600 3.827612 2.525252 0.000000 30 H 4.751725 3.116917 3.046384 1.786500 0.000000 31 H 3.424961 5.303439 4.801276 6.308062 6.177127 32 H 2.247689 2.714952 4.384976 6.202505 5.329235 33 H 3.348234 2.482539 4.014712 4.761748 3.406021 34 H 5.524897 3.475004 3.448902 2.417624 2.315531 35 H 8.934995 9.812997 7.864584 7.475559 8.476566 36 H 7.623912 7.997459 6.125520 5.255310 6.240060 37 H 6.519264 7.304993 6.075581 5.905307 6.133541 38 H 5.069287 5.713977 3.763619 3.817228 4.771162 39 H 6.146229 7.635517 6.099810 6.749498 7.315117 40 H 5.681004 7.046412 4.938585 5.862224 7.006592 41 H 4.458628 6.236594 4.551265 5.976680 6.715080 42 H 8.787332 10.084865 8.419912 8.531103 9.221932 43 H 9.446277 9.807231 8.202417 7.146292 7.804868 44 H 7.092650 7.079641 5.939601 4.818804 4.977392 45 H 6.516179 8.430675 6.653637 8.017535 8.946716 31 32 33 34 35 31 H 0.000000 32 H 4.507966 0.000000 33 H 4.700689 2.595837 0.000000 34 H 7.798367 6.157020 4.907558 0.000000 35 H 6.988322 10.692652 9.714130 9.888540 0.000000 36 H 6.330172 9.266549 7.941323 7.663487 2.418502 37 H 4.224798 7.734366 6.472234 8.122040 3.826877 38 H 4.276219 6.881930 5.982090 6.124420 4.123722 39 H 3.569823 7.772175 7.336697 8.935692 3.617471 40 H 4.769640 7.819373 7.753611 7.891362 4.354024 41 H 3.114255 6.466728 6.671559 7.836017 5.282735 42 H 6.119540 10.365921 9.646461 10.889078 2.313137 43 H 7.594877 10.835360 9.267288 9.481596 2.698705 44 H 5.766808 8.142612 6.277721 6.970138 4.655978 45 H 4.979790 8.515981 8.964129 9.908749 5.426380 36 37 38 39 40 36 H 0.000000 37 H 3.043549 0.000000 38 H 2.619367 3.037691 0.000000 39 H 3.903387 2.560985 3.080610 0.000000 40 H 4.233072 4.751073 2.693655 3.038690 0.000000 41 H 5.030958 4.413776 2.966539 2.546818 1.786151 42 H 4.028135 3.511476 4.840166 2.678210 4.729436 43 H 2.351055 3.479305 4.721280 4.929502 6.213549 44 H 2.781577 2.343153 3.432312 4.647634 5.904830 45 H 6.095473 5.864317 4.749530 3.407184 2.380507 41 42 43 44 45 41 H 0.000000 42 H 4.973336 0.000000 43 H 6.807716 3.901238 0.000000 44 H 5.920797 5.296675 3.138943 0.000000 45 H 2.325388 4.882825 7.630592 7.604819 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.008843 0.598757 0.049072 2 6 0 -1.930963 1.317160 -0.947326 3 6 0 -3.349799 1.337765 -0.395191 4 6 0 -3.783453 -0.075460 0.045865 5 6 0 -2.721661 -0.725373 0.939829 6 6 0 -3.032444 -2.181587 1.262230 7 8 0 0.248684 0.576102 -0.553038 8 8 0 -1.492978 2.651195 -1.132578 9 8 0 -4.216864 1.781433 -1.445680 10 8 0 -3.976931 -0.882018 -1.102032 11 8 0 -1.442353 -0.714379 0.314372 12 8 0 -4.175002 -2.171644 2.113434 13 6 0 4.215837 -0.534354 0.156783 14 6 0 3.237078 -1.659081 -0.195372 15 6 0 1.938127 -1.098706 -0.776063 16 6 0 1.342818 -0.035571 0.149029 17 6 0 2.419634 1.017360 0.481050 18 6 0 1.992828 2.046911 1.513771 19 8 0 4.658139 0.064547 -1.033579 20 8 0 3.710448 -2.585161 -1.165089 21 8 0 0.990832 -2.139782 -0.927216 22 8 0 3.578617 0.369206 1.030963 23 8 0 2.975749 3.071553 1.524475 24 1 0 -0.990296 1.165451 1.002374 25 1 0 -1.917640 0.731651 -1.876890 26 1 0 -3.370469 2.032457 0.458266 27 1 0 -4.710467 -0.000012 0.641865 28 1 0 -2.686474 -0.155035 1.886965 29 1 0 -2.150739 -2.619248 1.754523 30 1 0 -3.212820 -2.714673 0.321184 31 1 0 -0.575661 2.585424 -1.442690 32 1 0 -5.039913 2.101504 -1.045162 33 1 0 -4.293239 -0.270306 -1.790389 34 1 0 -4.475903 -3.083792 2.226456 35 1 0 5.059111 -0.915066 0.755619 36 1 0 2.987926 -2.163797 0.752039 37 1 0 2.169713 -0.612421 -1.735318 38 1 0 0.964295 -0.527882 1.051685 39 1 0 2.688728 1.538941 -0.446557 40 1 0 1.911696 1.542452 2.491103 41 1 0 1.001080 2.432536 1.238560 42 1 0 5.240761 0.800549 -0.785247 43 1 0 4.500929 -3.029684 -0.825466 44 1 0 1.433889 -2.819897 -1.459673 45 1 0 2.683804 3.765518 2.132442 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3900678 0.1435389 0.1248077 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2299.2352442379 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.85996471 A.U. after 12 cycles Convg = 0.3927D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005732504 RMS 0.001052143 Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 5.42D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00235 0.00279 0.00385 0.00490 0.00501 Eigenvalues --- 0.00532 0.00775 0.01280 0.01296 0.01301 Eigenvalues --- 0.01318 0.01320 0.01331 0.01336 0.01350 Eigenvalues --- 0.01377 0.01388 0.01567 0.02827 0.02843 Eigenvalues --- 0.03167 0.03276 0.04243 0.04388 0.04520 Eigenvalues --- 0.04720 0.04751 0.04783 0.04854 0.04879 Eigenvalues --- 0.05140 0.05301 0.05433 0.05523 0.05587 Eigenvalues --- 0.05617 0.05717 0.06051 0.06108 0.06167 Eigenvalues --- 0.06419 0.06487 0.06570 0.06764 0.06962 Eigenvalues --- 0.07004 0.07161 0.07244 0.07874 0.08143 Eigenvalues --- 0.08981 0.09018 0.10459 0.10653 0.10759 Eigenvalues --- 0.11243 0.11487 0.11757 0.13482 0.13655 Eigenvalues --- 0.13853 0.15295 0.15940 0.15991 0.16000 Eigenvalues --- 0.16000 0.16003 0.16034 0.16047 0.16145 Eigenvalues --- 0.16284 0.16784 0.17180 0.17442 0.18415 Eigenvalues --- 0.18724 0.19223 0.19724 0.20023 0.20318 Eigenvalues --- 0.22018 0.22768 0.25194 0.25651 0.26165 Eigenvalues --- 0.26611 0.26819 0.27123 0.27449 0.27528 Eigenvalues --- 0.27762 0.28807 0.31561 0.34108 0.34138 Eigenvalues --- 0.34235 0.34287 0.34312 0.34370 0.34395 Eigenvalues --- 0.34420 0.34535 0.34559 0.34605 0.34712 Eigenvalues --- 0.35386 0.36177 0.37612 0.37941 0.38159 Eigenvalues --- 0.38345 0.40178 0.40743 0.41206 0.41250 Eigenvalues --- 0.41315 0.41386 0.41705 0.41833 0.42026 Eigenvalues --- 0.44329 0.50953 0.51147 0.51243 0.51265 Eigenvalues --- 0.51306 0.51339 0.51353 0.514521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.967 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.26642 -0.26642 Cosine: 0.967 > 0.500 Length: 1.034 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.16697652 RMS(Int)= 0.00479377 Iteration 2 RMS(Cart)= 0.01203406 RMS(Int)= 0.00012126 Iteration 3 RMS(Cart)= 0.00005559 RMS(Int)= 0.00011968 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011968 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90257 0.00017 0.00036 -0.00333 -0.00298 2.89959 R2 2.63508 0.00203 0.00081 0.00544 0.00625 2.64133 R3 2.66085 0.00096 -0.00046 -0.00093 -0.00134 2.65951 R4 2.09604 0.00022 0.00080 -0.00087 -0.00007 2.09597 R5 2.87734 0.00192 0.00104 0.00500 0.00604 2.88337 R6 2.67635 0.00061 -0.00041 0.00159 0.00119 2.67753 R7 2.07620 -0.00012 0.00034 0.00075 0.00108 2.07728 R8 2.91520 0.00121 0.00192 0.00647 0.00835 2.92355 R9 2.70711 -0.00011 0.00111 0.00144 0.00256 2.70966 R10 2.07991 -0.00078 -0.00084 -0.00270 -0.00354 2.07637 R11 2.89626 0.00199 0.00080 0.00662 0.00743 2.90368 R12 2.67624 0.00027 -0.00049 0.00095 0.00046 2.67669 R13 2.08750 -0.00072 0.00005 -0.00186 -0.00181 2.08569 R14 2.87902 0.00111 0.00120 0.00314 0.00434 2.88336 R15 2.69108 0.00119 0.00028 0.00236 0.00264 2.69373 R16 2.09034 -0.00075 0.00014 -0.00177 -0.00162 2.08872 R17 2.69250 -0.00021 -0.00053 -0.00062 -0.00116 2.69135 R18 2.07982 -0.00058 -0.00007 -0.00140 -0.00147 2.07835 R19 2.07206 -0.00024 -0.00014 -0.00056 -0.00070 2.07136 R20 2.71501 -0.00136 0.00065 0.00072 0.00136 2.71638 R21 1.83407 0.00080 0.00016 0.00155 0.00171 1.83578 R22 1.83242 0.00037 -0.00006 0.00024 0.00018 1.83260 R23 1.84001 0.00095 0.00087 0.00210 0.00297 1.84298 R24 1.82760 0.00095 0.00018 0.00174 0.00192 1.82952 R25 2.89504 0.00160 0.00132 0.00269 0.00416 2.89920 R26 2.65322 0.00046 -0.00051 0.00050 -0.00001 2.65320 R27 2.66355 0.00318 0.00163 0.00806 0.00975 2.67330 R28 2.08270 -0.00077 -0.00013 -0.00223 -0.00236 2.08034 R29 2.88980 0.00218 0.00272 0.00871 0.01150 2.90129 R30 2.68717 -0.00025 -0.00059 -0.00109 -0.00168 2.68549 R31 2.08248 -0.00048 0.00012 -0.00106 -0.00095 2.08153 R32 2.89100 0.00274 0.00063 0.00839 0.00895 2.89995 R33 2.67518 -0.00090 -0.00127 -0.00341 -0.00468 2.67051 R34 2.07894 0.00002 0.00019 0.00081 0.00101 2.07994 R35 2.91437 -0.00155 -0.00276 -0.00035 -0.00326 2.91111 R36 2.07047 0.00015 -0.00033 0.00064 0.00031 2.07078 R37 2.87130 0.00041 0.00067 0.00236 0.00303 2.87432 R38 2.71605 0.00062 -0.00049 -0.00052 -0.00106 2.71499 R39 2.07432 -0.00045 0.00005 -0.00073 -0.00068 2.07365 R40 2.68324 0.00022 -0.00156 -0.00033 -0.00189 2.68135 R41 2.08405 -0.00076 0.00029 -0.00136 -0.00107 2.08298 R42 2.07699 0.00063 0.00047 0.00031 0.00077 2.07776 R43 1.83490 0.00075 0.00010 0.00144 0.00154 1.83644 R44 1.83002 0.00089 0.00015 0.00157 0.00172 1.83174 R45 1.83446 0.00103 0.00035 0.00228 0.00263 1.83709 R46 1.82869 0.00100 0.00025 0.00189 0.00214 1.83083 A1 1.84304 0.00097 0.00104 0.00683 0.00790 1.85095 A2 1.95366 -0.00034 -0.00131 -0.00549 -0.00698 1.94669 A3 1.90564 -0.00048 0.00176 -0.00274 -0.00095 1.90469 A4 1.92182 0.00099 0.00210 0.01267 0.01481 1.93662 A5 1.94372 -0.00151 -0.00318 -0.01849 -0.02168 1.92204 A6 1.89619 0.00033 -0.00044 0.00652 0.00616 1.90235 A7 1.90765 0.00026 0.00059 0.00387 0.00437 1.91202 A8 1.91745 0.00003 0.00130 0.00509 0.00647 1.92392 A9 1.86745 0.00043 -0.00192 0.00167 -0.00027 1.86718 A10 1.89955 0.00026 -0.00034 -0.00051 -0.00088 1.89866 A11 1.90214 -0.00002 -0.00021 0.00074 0.00055 1.90269 A12 1.96878 -0.00093 0.00058 -0.01048 -0.00991 1.95887 A13 1.93181 0.00054 0.00137 0.01095 0.01219 1.94400 A14 1.87789 -0.00013 -0.00131 -0.00410 -0.00545 1.87244 A15 1.88307 0.00021 -0.00061 0.00169 0.00112 1.88419 A16 1.89994 0.00033 -0.00033 0.00468 0.00445 1.90439 A17 1.92969 -0.00024 0.00057 -0.00456 -0.00402 1.92567 A18 1.94097 -0.00071 0.00029 -0.00858 -0.00832 1.93265 A19 1.93959 -0.00077 -0.00136 -0.00121 -0.00281 1.93678 A20 1.90541 0.00012 -0.00075 0.00560 0.00485 1.91026 A21 1.90455 0.00045 0.00118 0.00070 0.00192 1.90647 A22 1.90278 0.00119 0.00226 0.01217 0.01451 1.91730 A23 1.87092 0.00039 -0.00230 -0.00419 -0.00644 1.86448 A24 1.94075 -0.00142 0.00094 -0.01342 -0.01247 1.92827 A25 1.96864 0.00038 -0.00071 0.00147 0.00079 1.96942 A26 1.94219 -0.00010 0.00032 0.00650 0.00676 1.94895 A27 1.87846 0.00031 0.00033 -0.00030 0.00003 1.87848 A28 1.85832 0.00033 -0.00004 0.00101 0.00098 1.85930 A29 1.89454 -0.00065 0.00033 -0.00544 -0.00512 1.88942 A30 1.92145 -0.00031 -0.00023 -0.00369 -0.00392 1.91752 A31 1.85807 0.00206 0.00115 0.00760 0.00875 1.86681 A32 1.88739 0.00016 -0.00061 0.00171 0.00111 1.88850 A33 1.89298 0.00053 -0.00043 0.00381 0.00338 1.89637 A34 1.95840 -0.00101 -0.00068 -0.00368 -0.00438 1.95402 A35 1.96514 -0.00146 0.00083 -0.00646 -0.00567 1.95947 A36 1.89900 -0.00012 -0.00028 -0.00218 -0.00248 1.89652 A37 2.07453 -0.00573 -0.00438 -0.01410 -0.01847 2.05606 A38 1.84445 -0.00001 0.00020 0.00049 0.00069 1.84514 A39 1.88923 -0.00071 0.00200 -0.00039 0.00161 1.89084 A40 1.83341 0.00001 -0.00112 0.00220 0.00108 1.83449 A41 1.94608 0.00101 -0.00142 -0.00000 -0.00148 1.94460 A42 1.88886 -0.00129 0.00043 -0.00597 -0.00555 1.88332 A43 1.89604 0.00179 0.00015 0.00685 0.00700 1.90304 A44 1.90114 -0.00082 0.00014 -0.00251 -0.00249 1.89866 A45 1.93920 -0.00055 -0.00049 -0.00519 -0.00561 1.93359 A46 1.97665 -0.00041 -0.00006 -0.00107 -0.00107 1.97558 A47 1.94655 -0.00121 0.00099 -0.00505 -0.00406 1.94249 A48 1.80325 0.00108 -0.00079 0.00653 0.00574 1.80899 A49 1.94007 -0.00044 0.00147 0.00667 0.00801 1.94808 A50 2.00667 -0.00151 -0.00007 -0.00829 -0.00834 1.99833 A51 1.85779 0.00092 -0.00036 0.00359 0.00322 1.86101 A52 1.83637 0.00179 0.00038 0.00736 0.00779 1.84416 A53 1.87785 -0.00001 -0.00238 -0.00279 -0.00512 1.87273 A54 1.94257 -0.00072 0.00081 -0.00642 -0.00564 1.93693 A55 1.93432 -0.00015 -0.00342 -0.00028 -0.00394 1.93038 A56 1.91714 -0.00036 -0.00048 -0.00456 -0.00495 1.91219 A57 1.89049 -0.00031 0.00088 -0.00261 -0.00179 1.88870 A58 1.89149 0.00186 0.00303 0.02054 0.02368 1.91518 A59 1.87759 0.00014 -0.00103 -0.00066 -0.00165 1.87594 A60 1.95286 -0.00118 0.00093 -0.01248 -0.01164 1.94122 A61 1.87204 0.00338 0.00992 0.03066 0.04058 1.91262 A62 1.92438 -0.00436 -0.00710 -0.02887 -0.03582 1.88856 A63 1.90793 0.00096 0.00050 0.00900 0.00830 1.91623 A64 1.91021 0.00094 -0.00317 0.00206 -0.00117 1.90905 A65 1.89691 0.00005 0.00091 0.00704 0.00769 1.90460 A66 1.95049 -0.00073 -0.00039 -0.01738 -0.01782 1.93267 A67 1.99634 -0.00213 -0.00097 -0.00531 -0.00606 1.99028 A68 1.91507 -0.00033 -0.00440 0.00223 -0.00255 1.91252 A69 1.88983 0.00100 0.00041 0.00199 0.00236 1.89219 A70 1.84630 0.00233 0.00508 0.01277 0.01803 1.86432 A71 1.89786 -0.00047 0.00013 -0.00658 -0.00653 1.89133 A72 1.91764 -0.00040 -0.00014 -0.00532 -0.00539 1.91225 A73 1.87511 0.00226 0.00068 0.00666 0.00731 1.88242 A74 1.88920 0.00051 0.00217 0.01001 0.01216 1.90137 A75 1.89759 -0.00019 -0.00345 -0.00324 -0.00667 1.89093 A76 1.95447 -0.00113 0.00072 -0.00527 -0.00465 1.94982 A77 1.95340 -0.00147 -0.00064 -0.00906 -0.00971 1.94368 A78 1.89232 0.00011 0.00049 0.00157 0.00206 1.89438 A79 1.87080 -0.00063 0.00073 -0.00331 -0.00258 1.86822 A80 1.90870 -0.00135 0.00091 -0.00631 -0.00540 1.90331 A81 1.84251 -0.00044 0.00001 -0.00247 -0.00246 1.84005 A82 2.00022 0.00104 -0.00345 -0.00663 -0.01033 1.98990 A83 1.88956 -0.00130 0.00077 -0.00584 -0.00507 1.88449 D1 3.10069 0.00078 0.00283 0.01824 0.02104 3.12173 D2 -1.09935 0.00127 0.00355 0.02306 0.02662 -1.07273 D3 1.04345 0.00043 0.00383 0.01438 0.01821 1.06167 D4 1.00940 -0.00083 0.00036 0.00165 0.00202 1.01142 D5 3.09255 -0.00034 0.00108 0.00648 0.00759 3.10014 D6 -1.04783 -0.00119 0.00136 -0.00221 -0.00081 -1.04865 D7 -1.09081 -0.00071 0.00057 -0.00118 -0.00061 -1.09143 D8 0.99234 -0.00022 0.00129 0.00365 0.00496 0.99730 D9 3.13514 -0.00107 0.00157 -0.00504 -0.00344 3.13170 D10 3.13715 -0.00207 -0.01172 -0.13120 -0.14294 2.99421 D11 -1.03390 -0.00136 -0.01154 -0.12678 -0.13827 -1.17217 D12 1.07072 -0.00127 -0.01277 -0.12222 -0.13503 0.93569 D13 -1.10486 0.00038 -0.00397 -0.01265 -0.01660 -1.12146 D14 3.13382 -0.00124 -0.00580 -0.02587 -0.03162 3.10220 D15 1.00085 -0.00021 -0.00290 -0.01517 -0.01810 0.98275 D16 -0.88095 -0.00024 0.00272 0.01541 0.01822 -0.86273 D17 -2.95491 -0.00088 0.00313 0.00598 0.00918 -2.94573 D18 1.23250 -0.00008 0.00386 0.01751 0.02142 1.25392 D19 -2.97514 -0.00059 0.00099 0.00722 0.00825 -2.96689 D20 1.23409 -0.00122 0.00141 -0.00222 -0.00079 1.23330 D21 -0.86169 -0.00043 0.00213 0.00931 0.01146 -0.85023 D22 1.15440 0.00041 0.00063 0.02000 0.02067 1.17507 D23 -0.91956 -0.00023 0.00104 0.01057 0.01163 -0.90793 D24 -3.01533 0.00057 0.00177 0.02210 0.02387 -2.99146 D25 1.00732 -0.00011 -0.00137 0.00549 0.00413 1.01145 D26 3.09543 0.00038 -0.00009 0.01295 0.01283 3.10825 D27 -1.07446 -0.00007 -0.00021 0.00670 0.00652 -1.06794 D28 0.86334 -0.00008 -0.00371 -0.03199 -0.03569 0.82765 D29 -1.23603 -0.00115 -0.00518 -0.05000 -0.05518 -1.29121 D30 2.92282 0.00023 -0.00661 -0.03743 -0.04407 2.87875 D31 2.92389 0.00029 -0.00471 -0.02769 -0.03235 2.89154 D32 0.82452 -0.00079 -0.00618 -0.04570 -0.05184 0.77268 D33 -1.29982 0.00060 -0.00761 -0.03313 -0.04073 -1.34055 D34 -1.22228 -0.00053 -0.00420 -0.03822 -0.04236 -1.26464 D35 2.96154 -0.00160 -0.00567 -0.05623 -0.06185 2.89969 D36 0.83720 -0.00022 -0.00710 -0.04366 -0.05074 0.78646 D37 -2.79201 0.00019 0.01977 0.02922 0.04890 -2.74310 D38 1.39690 -0.00057 0.01907 0.01583 0.03495 1.43185 D39 -0.73330 -0.00003 0.01839 0.02394 0.04236 -0.69094 D40 -3.02241 -0.00018 0.00021 0.01617 0.01638 -3.00603 D41 -0.93518 0.00043 -0.00011 0.02306 0.02299 -0.91219 D42 1.17145 0.00019 0.00001 0.02224 0.02225 1.19370 D43 -0.92149 0.00026 -0.00009 0.03027 0.03019 -0.89130 D44 1.16574 0.00088 -0.00041 0.03716 0.03679 1.20254 D45 -3.01081 0.00063 -0.00029 0.03634 0.03605 -2.97476 D46 1.18105 -0.00054 0.00098 0.01860 0.01957 1.20063 D47 -3.01490 0.00008 0.00066 0.02548 0.02618 -2.98872 D48 -0.90827 -0.00017 0.00079 0.02466 0.02544 -0.88283 D49 -0.56256 -0.00077 0.02215 -0.02798 -0.00585 -0.56841 D50 -2.68438 -0.00064 0.02287 -0.03749 -0.01461 -2.69899 D51 1.53974 -0.00102 0.02372 -0.03192 -0.00818 1.53155 D52 -1.20067 0.00030 -0.01074 0.03218 0.02143 -1.17925 D53 2.97476 0.00026 -0.01025 0.03137 0.02111 2.99587 D54 0.91812 0.00003 -0.00934 0.03093 0.02159 0.93971 D55 2.94747 -0.00003 -0.01067 0.02248 0.01181 2.95928 D56 0.83972 -0.00007 -0.01018 0.02167 0.01149 0.85121 D57 -1.21693 -0.00030 -0.00927 0.02123 0.01198 -1.20496 D58 0.87935 0.00049 -0.01055 0.02908 0.01853 0.89788 D59 -1.22840 0.00045 -0.01006 0.02828 0.01821 -1.21019 D60 2.99814 0.00022 -0.00915 0.02784 0.01869 3.01683 D61 1.05835 0.00003 0.00488 0.00423 0.00904 1.06739 D62 -3.07318 0.00066 0.00417 0.01068 0.01483 -3.05835 D63 -1.02281 -0.00008 0.00441 0.00286 0.00727 -1.01554 D64 2.99452 -0.00029 -0.01303 -0.04917 -0.06220 2.93232 D65 -1.22716 0.00063 -0.01343 -0.04441 -0.05786 -1.28502 D66 0.92242 -0.00141 -0.01370 -0.05501 -0.06868 0.85375 D67 2.18223 0.00162 -0.04393 0.00507 -0.03817 2.14406 D68 -2.02230 0.00231 -0.04565 0.00961 -0.03646 -2.05876 D69 0.12849 -0.00084 -0.05060 -0.02523 -0.07609 0.05240 D70 -1.19296 -0.00035 -0.00604 -0.00481 -0.01081 -1.20377 D71 0.89075 0.00060 -0.00449 0.00399 -0.00050 0.89025 D72 3.05026 -0.00064 -0.00377 -0.00709 -0.01083 3.03942 D73 0.96752 -0.00023 -0.00593 -0.00336 -0.00924 0.95827 D74 3.05123 0.00072 -0.00438 0.00545 0.00107 3.05230 D75 -1.07245 -0.00052 -0.00366 -0.00563 -0.00927 -1.08172 D76 2.94266 0.00031 -0.00707 0.00025 -0.00678 2.93588 D77 -1.25681 0.00126 -0.00551 0.00906 0.00353 -1.25328 D78 0.90270 0.00002 -0.00479 -0.00202 -0.00680 0.89590 D79 3.09331 0.00005 0.00274 0.00089 0.00358 3.09689 D80 0.97860 0.00009 0.00250 -0.00006 0.00249 0.98108 D81 -1.04675 -0.00021 0.00287 -0.00424 -0.00136 -1.04812 D82 -1.07771 -0.00032 -0.00076 -0.00785 -0.00851 -1.08622 D83 1.03413 0.00111 -0.00052 -0.00161 -0.00207 1.03205 D84 -3.14053 0.00013 0.00014 -0.00411 -0.00389 3.13877 D85 -0.91876 0.00013 0.00167 0.01615 0.01793 -0.90084 D86 -3.00837 -0.00185 0.00038 -0.00627 -0.00583 -3.01420 D87 1.13714 0.00003 -0.00103 0.01361 0.01260 1.14974 D88 -3.10148 0.00106 0.00062 0.01744 0.01809 -3.08339 D89 1.09209 -0.00091 -0.00068 -0.00498 -0.00566 1.08643 D90 -1.04558 0.00096 -0.00208 0.01489 0.01277 -1.03281 D91 1.10890 0.00099 0.00064 0.02245 0.02313 1.13204 D92 -0.98071 -0.00099 -0.00065 0.00003 -0.00062 -0.98133 D93 -3.11838 0.00089 -0.00206 0.01991 0.01781 -3.10057 D94 1.07737 0.00007 0.00844 0.02218 0.03071 1.10808 D95 -3.06540 -0.00012 0.01054 0.03084 0.04131 -3.02409 D96 -1.03650 0.00053 0.00834 0.02854 0.03686 -0.99963 D97 2.99469 -0.00271 0.00589 -0.03125 -0.02560 2.96909 D98 0.90694 0.00002 0.01030 -0.01567 -0.00555 0.90139 D99 -1.22757 0.00030 0.01218 -0.00002 0.01225 -1.21533 D100 -1.18359 -0.00207 0.00517 -0.02392 -0.01891 -1.20250 D101 3.01184 0.00066 0.00958 -0.00834 0.00114 3.01298 D102 0.87733 0.00094 0.01146 0.00730 0.01894 0.89626 D103 0.93094 -0.00234 0.00741 -0.02753 -0.02025 0.91069 D104 -1.15681 0.00039 0.01182 -0.01195 -0.00020 -1.15701 D105 2.99185 0.00067 0.01370 0.00369 0.01760 3.00946 D106 -0.94977 0.00083 0.01111 0.03259 0.04361 -0.90616 D107 -3.06531 0.00008 0.01369 0.02290 0.03662 -3.02869 D108 1.15050 -0.00057 0.01251 0.01805 0.03062 1.18113 D109 1.19549 -0.00294 -0.02762 -0.03925 -0.06671 1.12878 D110 -3.01648 -0.00159 -0.02490 -0.02481 -0.04946 -3.06594 D111 -0.92353 -0.00166 -0.02744 -0.02875 -0.05607 -0.97960 D112 -3.03243 -0.00084 -0.02165 -0.01773 -0.03934 -3.07178 D113 -0.96122 0.00051 -0.01893 -0.00329 -0.02210 -0.98332 D114 1.13173 0.00044 -0.02147 -0.00724 -0.02871 1.10302 D115 -0.93029 -0.00062 -0.02290 -0.01871 -0.04185 -0.97214 D116 1.14093 0.00073 -0.02018 -0.00427 -0.02460 1.11632 D117 -3.04931 0.00066 -0.02273 -0.00821 -0.03122 -3.08052 D118 -2.95542 0.00036 0.01194 -0.01453 -0.00269 -2.95812 D119 1.21403 0.00012 0.00948 -0.01772 -0.00840 1.20563 D120 -0.83820 -0.00019 0.00957 -0.02336 -0.01391 -0.85211 D121 1.21804 0.00042 0.01447 -0.02304 -0.00841 1.20963 D122 -0.89569 0.00019 0.01202 -0.02623 -0.01411 -0.90980 D123 -2.94792 -0.00012 0.01211 -0.03187 -0.01963 -2.96755 D124 -0.84082 -0.00012 0.01191 -0.02035 -0.00842 -0.84925 D125 -2.95455 -0.00036 0.00945 -0.02354 -0.01413 -2.96868 D126 1.27640 -0.00067 0.00954 -0.02919 -0.01964 1.25676 D127 1.08968 -0.00001 0.01370 0.01369 0.02716 1.11685 D128 -3.03182 -0.00133 0.01317 0.01649 0.02958 -3.00224 D129 -0.98622 -0.00080 0.01602 0.01312 0.02909 -0.95713 D130 3.07165 -0.00012 0.00624 0.02562 0.03188 3.10352 D131 -1.13936 0.00127 0.00973 0.03903 0.04873 -1.09063 D132 0.98981 -0.00047 0.01043 0.03065 0.04110 1.03091 Item Value Threshold Converged? Maximum Force 0.005733 0.002500 NO RMS Force 0.001052 0.001667 YES Maximum Displacement 0.723846 0.010000 NO RMS Displacement 0.173511 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534398 0.000000 3 C 2.499885 1.525816 0.000000 4 C 2.869501 2.538280 1.547075 0.000000 5 C 2.340446 2.891112 2.540844 1.536564 0.000000 6 C 3.648182 4.285909 3.909645 2.551308 1.525808 7 O 1.397733 2.343938 3.694015 4.159959 3.580601 8 O 2.421917 1.416890 2.393336 3.763448 4.151203 9 O 3.731838 2.384142 1.433893 2.429451 3.774651 10 O 3.569680 3.063652 2.420557 1.416445 2.417773 11 O 1.407354 2.433204 2.888845 2.451592 1.425458 12 O 4.694279 5.165790 4.406604 2.971285 2.371548 13 C 5.340949 6.515081 7.807313 8.077836 7.031730 14 C 4.821035 6.079887 7.295909 7.308940 6.180658 15 C 3.512524 4.662070 5.915958 5.968847 4.993862 16 C 2.427799 3.703067 4.914407 5.174813 4.232634 17 C 3.460507 4.499748 5.768560 6.318814 5.494477 18 C 3.578019 4.458149 5.514311 6.257998 5.553400 19 O 5.808740 6.738359 8.160052 8.583038 7.721242 20 O 5.848032 6.997189 8.235117 8.146578 7.061256 21 O 3.580799 4.722290 5.763026 5.468040 4.420229 22 O 4.666261 5.852536 7.059630 7.456927 6.443601 23 O 4.868100 5.532829 6.621033 7.521501 6.924873 24 H 1.109142 2.167958 2.752533 3.205384 2.560452 25 H 2.132597 1.099250 2.151623 2.827377 3.276917 26 H 2.810057 2.137548 1.098769 2.186789 2.893659 27 H 3.794476 3.471299 2.176350 1.103698 2.135662 28 H 2.592359 3.281854 2.820684 2.147424 1.105302 29 H 3.819213 4.783041 4.667103 3.479171 2.141518 30 H 3.993867 4.426390 4.128342 2.731897 2.144629 31 H 2.530955 1.922786 3.221236 4.443317 4.615657 32 H 4.441641 3.201290 1.967602 2.766587 4.188329 33 H 3.932931 3.042178 2.340334 1.917705 3.200234 34 H 5.508741 5.986134 5.254794 3.757144 3.210096 35 H 6.279146 7.520145 8.758054 8.972990 7.837709 36 H 4.909672 6.315857 7.372089 7.235462 5.952883 37 H 3.863016 4.716174 6.105443 6.323050 5.568638 38 H 2.469706 3.959022 4.901039 4.946048 3.773070 39 H 3.856975 4.604230 6.011290 6.704903 6.065636 40 H 3.823887 4.896334 5.744288 6.311299 5.437074 41 H 2.910294 3.540863 4.550429 5.447212 4.953376 42 H 6.316658 7.186318 8.608135 9.153271 8.332060 43 H 6.667559 7.877522 9.092033 8.975847 7.818225 44 H 4.529361 5.595517 6.647313 6.297624 5.273946 45 H 5.232218 5.781229 6.711745 7.692115 7.179883 6 7 8 9 10 6 C 0.000000 7 O 4.671299 0.000000 8 O 5.615136 2.770893 0.000000 9 O 4.951117 4.718923 2.873416 0.000000 10 O 2.865146 4.600620 4.366276 2.686881 0.000000 11 O 2.365938 2.311202 3.662771 4.117396 2.954744 12 O 1.424199 5.868611 6.416166 5.338253 3.442897 13 C 7.628710 4.188336 6.590712 8.898483 8.503165 14 C 6.550101 3.777653 6.478327 8.404753 7.587449 15 C 5.502528 2.429006 5.167794 6.953025 6.167250 16 C 5.075365 1.437445 4.055839 6.063612 5.683571 17 C 6.477189 2.413109 4.366030 6.848973 6.945041 18 C 6.722885 2.996484 4.039516 6.609760 7.130388 19 O 8.409822 4.485766 6.661150 9.086792 8.877960 20 O 7.241617 4.775770 7.476443 9.246533 8.209873 21 O 4.587785 2.919603 5.570664 6.789808 5.479330 22 O 7.227450 3.672766 5.789877 8.208142 8.087669 23 O 8.131242 4.172050 4.829642 7.578939 8.376779 24 H 3.926661 2.061709 2.656279 4.101116 4.226986 25 H 4.435735 2.561085 2.096349 2.557228 2.809422 26 H 4.324066 4.043049 2.535332 2.092566 3.358555 27 H 2.830687 5.147391 4.532707 2.818199 2.078105 28 H 2.146252 3.877319 4.296081 4.166834 3.344533 29 H 1.099814 4.629507 6.052000 5.826737 3.831001 30 H 1.096117 4.881682 5.830089 4.943777 2.464461 31 H 6.015781 2.349589 0.971454 3.722686 4.929788 32 H 5.301838 5.530144 3.564196 0.969768 3.165499 33 H 3.824318 4.895454 4.163117 2.068304 0.975265 34 H 1.952818 6.606574 7.283621 6.087949 3.954388 35 H 8.344824 5.207065 7.592368 9.899786 9.445190 36 H 6.185846 4.116825 6.816856 8.589824 7.619894 37 H 6.173408 2.588713 5.074563 6.968352 6.380893 38 H 4.497882 2.081770 4.472516 6.195284 5.608916 39 H 7.099684 2.611860 4.295134 6.916676 7.191491 40 H 6.503597 3.514847 4.659746 6.968045 7.304727 41 H 6.267498 2.582404 3.001880 5.584899 6.347778 42 H 9.116744 5.013993 6.932139 9.517202 9.531571 43 H 7.933196 5.621251 8.328233 10.147039 9.084366 44 H 5.271528 3.797743 6.431420 7.606862 6.170661 45 H 8.450347 4.750890 4.959473 7.637241 8.652081 11 12 13 14 15 11 O 0.000000 12 O 3.590580 0.000000 13 C 5.748755 8.847317 0.000000 14 C 4.880769 7.829165 1.534191 0.000000 15 C 3.606974 6.845341 2.538971 1.535298 0.000000 16 C 2.942800 6.287635 2.919836 2.523926 1.534587 17 C 4.312921 7.596891 2.391551 2.876247 2.509385 18 C 4.653137 7.639164 3.678401 4.281601 3.893878 19 O 6.358151 9.695187 1.404014 2.393771 2.996873 20 O 5.743584 8.574140 2.486215 1.421102 2.356849 21 O 3.126668 5.975381 3.768127 2.409766 1.413171 22 O 5.280766 8.333162 1.414648 2.398490 2.857028 23 O 6.021148 9.032580 4.062144 5.053285 4.881842 24 H 2.055983 4.749786 5.440466 5.109708 4.026696 25 H 2.659508 5.442284 6.662916 6.094752 4.586775 26 H 3.376621 4.618745 7.952457 7.585653 6.319476 27 H 3.363483 2.683633 8.976522 8.223736 6.947664 28 H 2.079529 2.531362 7.082511 6.385198 5.348265 29 H 2.500477 2.099829 7.010616 5.873770 5.019408 30 H 2.671701 2.100716 7.920822 6.740594 5.601489 31 H 3.840547 6.961232 5.871917 5.859912 4.592325 32 H 4.775209 5.438653 9.681221 9.209465 7.790207 33 H 3.620820 4.318591 8.946839 8.123167 6.646764 34 H 4.300684 0.968141 9.415530 8.298362 7.367367 35 H 6.616865 9.510992 1.100866 2.182754 3.489278 36 H 4.795902 7.373057 2.129365 1.101499 2.139207 37 H 4.143564 7.547807 2.807874 2.150579 1.100658 38 H 2.677098 5.613402 3.360413 2.832882 2.158170 39 H 4.814084 8.278350 2.619859 3.227701 2.750080 40 H 4.696742 7.305120 3.928192 4.435731 4.225409 41 H 4.161764 7.134366 4.506268 4.882723 4.160342 42 H 7.006430 10.359313 1.927528 3.232896 3.837197 43 H 6.545433 9.220865 2.698273 1.964274 3.216530 44 H 4.028260 6.655452 3.931263 2.465046 1.916514 45 H 6.432707 9.232507 4.982698 5.940091 5.721130 16 17 18 19 20 16 C 0.000000 17 C 1.540492 0.000000 18 C 2.568129 1.521026 0.000000 19 O 3.532931 2.857234 4.174450 0.000000 20 O 3.729148 4.158395 5.626727 2.817340 0.000000 21 O 2.411707 3.752377 4.968367 4.299027 2.769603 22 O 2.433230 1.436709 2.375328 2.353056 3.683373 23 O 3.770208 2.377027 1.418909 4.275972 6.308161 24 H 2.670536 3.398417 3.095537 6.058954 6.300104 25 H 3.963810 4.886183 5.132297 6.744942 6.817262 26 H 5.119592 5.785017 5.252555 8.390691 8.656064 27 H 6.086581 7.180511 6.970453 9.556277 9.100589 28 H 4.358858 5.435298 5.239105 7.885674 7.416564 29 H 4.715957 6.128345 6.485195 7.903908 6.546383 30 H 5.402193 6.877433 7.284652 8.575767 7.254068 31 H 3.566603 3.711624 3.564314 5.815822 6.822674 32 H 6.824219 7.571859 7.192937 9.926371 10.099255 33 H 6.123239 7.271804 7.396422 9.200450 8.742552 34 H 6.966644 8.334503 8.473475 10.276644 8.927039 35 H 3.868065 3.282976 4.355431 2.075064 2.867273 36 H 2.767580 3.253584 4.433715 3.314557 2.086538 37 H 2.140394 2.763078 4.193031 2.711546 2.573026 38 H 1.095810 2.183843 2.804894 4.280837 4.101071 39 H 2.155273 1.097326 2.137613 2.496728 4.272498 40 H 2.880968 2.148694 1.102268 4.726805 5.847692 41 H 2.712460 2.138923 1.099506 4.884184 6.181550 42 H 4.105215 3.093605 4.155541 0.971804 3.733689 43 H 4.463574 4.729923 6.138983 3.121454 0.969314 44 H 3.232697 4.410877 5.739061 4.352886 2.290220 45 H 4.488853 3.222199 1.949439 5.240650 7.230608 21 22 23 24 25 21 O 0.000000 22 O 4.110204 0.000000 23 O 6.110530 2.833362 0.000000 24 H 4.243869 4.522599 4.414776 0.000000 25 H 4.506830 6.216742 6.168133 3.054547 0.000000 26 H 6.301349 7.038185 6.306795 2.611874 3.043234 27 H 6.421378 8.278695 8.222489 3.894619 3.861263 28 H 4.957310 6.317011 6.596055 2.312564 3.946503 29 H 4.057005 6.685325 7.902996 4.026982 4.956529 30 H 4.540660 7.671583 8.672979 4.523774 4.304712 31 H 5.178007 5.147547 4.254418 2.871064 2.320787 32 H 7.609644 8.913591 8.141355 4.635842 3.504818 33 H 6.081547 8.506571 8.552123 4.605153 2.687046 34 H 6.365006 9.002430 9.879512 5.638228 6.151155 35 H 4.567034 1.986966 4.589917 6.277334 7.713784 36 H 2.603639 2.625296 5.327645 5.046184 6.445153 37 H 2.081981 3.272637 4.984379 4.514774 4.472311 38 H 2.596435 2.733540 4.141022 2.421873 4.372151 39 H 4.077289 2.079444 2.519679 3.994409 4.832821 40 H 5.147672 2.546081 2.094209 3.118004 5.663304 41 H 5.072941 3.319413 2.087804 2.407939 4.306829 42 H 5.189663 2.500902 3.934177 6.454089 7.275411 43 H 3.611865 3.982901 6.725010 7.029385 7.747314 44 H 0.972145 4.569415 6.787682 5.214579 5.271385 45 H 6.880815 3.695036 0.968833 4.629524 6.528605 26 27 28 29 30 26 H 0.000000 27 H 2.426088 0.000000 28 H 2.735676 2.368992 0.000000 29 H 5.003629 3.829583 2.515636 0.000000 30 H 4.773054 3.148944 3.046936 1.783980 0.000000 31 H 3.428637 5.309473 4.806957 6.318993 6.189971 32 H 2.230159 2.769867 4.425914 6.237329 5.373124 33 H 3.339045 2.471792 4.026518 4.784882 3.428848 34 H 5.539975 3.463595 3.468562 2.430934 2.284129 35 H 8.842614 9.825311 7.810207 7.632497 8.691012 36 H 7.580474 8.056658 6.043899 5.384708 6.496540 37 H 6.594776 7.366633 6.019199 5.823491 6.141748 38 H 4.989377 5.736962 3.726370 4.011974 4.999106 39 H 6.126112 7.635463 6.133360 6.839881 7.372779 40 H 5.367662 6.910685 4.950816 6.171674 7.195968 41 H 4.263325 6.147237 4.664459 6.205547 6.803120 42 H 8.749485 10.101117 8.410733 8.632055 9.341859 43 H 9.461155 9.895904 8.104462 7.156963 7.994339 44 H 7.234975 7.249866 5.856361 4.687780 5.108410 45 H 6.253124 8.294965 6.738036 8.283456 9.059291 31 32 33 34 35 31 H 0.000000 32 H 4.481430 0.000000 33 H 4.779174 2.571810 0.000000 34 H 7.801200 6.183324 4.838850 0.000000 35 H 6.896434 10.654639 9.935230 10.045278 0.000000 36 H 6.316279 9.328736 8.253569 7.808860 2.415308 37 H 4.370315 7.864061 6.725230 8.078283 3.842442 38 H 4.185470 6.861144 6.175951 6.287884 4.106031 39 H 3.469763 7.698403 7.401285 9.012724 3.598426 40 H 4.355278 7.468650 7.676269 8.127768 4.418065 41 H 2.640484 6.147247 6.528208 8.013072 5.298228 42 H 6.062963 10.328196 9.810182 10.987192 2.307866 43 H 7.669329 10.982346 9.649725 9.542352 2.689809 44 H 5.985846 8.447055 6.767642 6.941395 4.625993 45 H 4.521813 8.102242 8.790054 10.116753 5.450386 36 37 38 39 40 36 H 0.000000 37 H 3.044116 0.000000 38 H 2.629567 3.045704 0.000000 39 H 3.891872 2.547482 3.072496 0.000000 40 H 4.312254 4.763104 2.686976 3.042917 0.000000 41 H 5.068641 4.378218 2.982249 2.529549 1.787353 42 H 4.032120 3.554289 4.830177 2.659261 4.741226 43 H 2.328768 3.493287 4.721111 4.901378 6.266027 44 H 2.743506 2.342262 3.462449 4.632986 5.935658 45 H 6.128976 5.862662 4.735195 3.419457 2.354725 41 42 43 44 45 41 H 0.000000 42 H 4.943261 0.000000 43 H 6.807316 3.915071 0.000000 44 H 5.925468 5.302658 3.103019 0.000000 45 H 2.327083 4.864962 7.640445 7.610737 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.998912 0.500209 0.046297 2 6 0 -1.911171 1.368821 -0.829872 3 6 0 -3.319357 1.384230 -0.242602 4 6 0 -3.815602 -0.047244 0.070552 5 6 0 -2.745335 -0.846400 0.830096 6 6 0 -3.111687 -2.318275 0.995806 7 8 0 0.256262 0.515617 -0.568487 8 8 0 -1.422702 2.697945 -0.878926 9 8 0 -4.182903 1.976763 -1.222010 10 8 0 -4.141676 -0.708515 -1.138875 11 8 0 -1.488773 -0.814418 0.157816 12 8 0 -4.231247 -2.371363 1.874505 13 6 0 4.249625 -0.474406 0.215775 14 6 0 3.313426 -1.651037 -0.088879 15 6 0 1.992960 -1.176523 -0.712056 16 6 0 1.358647 -0.071413 0.143126 17 6 0 2.401333 1.030863 0.409412 18 6 0 1.911660 2.137127 1.331324 19 8 0 4.700243 0.077410 -0.994058 20 8 0 3.844454 -2.606808 -0.996645 21 8 0 1.101410 -2.267699 -0.819416 22 8 0 3.562169 0.455617 1.030447 23 8 0 2.863270 3.188901 1.292443 24 1 0 -0.933435 0.948209 1.058820 25 1 0 -1.942700 0.900294 -1.823773 26 1 0 -3.297516 1.989792 0.673974 27 1 0 -4.699063 0.010278 0.729594 28 1 0 -2.644684 -0.399278 1.835901 29 1 0 -2.239185 -2.845060 1.409120 30 1 0 -3.338497 -2.736436 0.008299 31 1 0 -0.518581 2.633337 -1.228372 32 1 0 -4.965615 2.325255 -0.767735 33 1 0 -4.470215 -0.007105 -1.731519 34 1 0 -4.593684 -3.268476 1.840970 35 1 0 5.092212 -0.798534 0.845771 36 1 0 3.069818 -2.118602 0.878250 37 1 0 2.214417 -0.744262 -1.699757 38 1 0 1.003645 -0.505243 1.084701 39 1 0 2.683244 1.480638 -0.550980 40 1 0 1.795495 1.729626 2.348891 41 1 0 0.927497 2.474022 0.975179 42 1 0 5.255582 0.842429 -0.768786 43 1 0 4.627637 -3.018293 -0.600573 44 1 0 1.599984 -2.964838 -1.278205 45 1 0 2.536064 3.908938 1.852015 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3922103 0.1446087 0.1209352 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2294.2113167278 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.86167124 A.U. after 12 cycles Convg = 0.3638D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004421430 RMS 0.000529128 Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 4.08D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00234 0.00279 0.00380 0.00482 0.00493 Eigenvalues --- 0.00531 0.00632 0.01219 0.01297 0.01304 Eigenvalues --- 0.01317 0.01323 0.01331 0.01335 0.01352 Eigenvalues --- 0.01379 0.01389 0.01421 0.02801 0.02842 Eigenvalues --- 0.03182 0.03274 0.04227 0.04360 0.04482 Eigenvalues --- 0.04687 0.04729 0.04757 0.04848 0.04872 Eigenvalues --- 0.05157 0.05267 0.05379 0.05463 0.05554 Eigenvalues --- 0.05595 0.05730 0.06020 0.06077 0.06126 Eigenvalues --- 0.06376 0.06449 0.06614 0.06780 0.07025 Eigenvalues --- 0.07084 0.07121 0.07249 0.07864 0.08128 Eigenvalues --- 0.08987 0.09011 0.10626 0.10821 0.10911 Eigenvalues --- 0.11283 0.11533 0.12047 0.13529 0.13705 Eigenvalues --- 0.14128 0.15388 0.15816 0.15988 0.16000 Eigenvalues --- 0.16000 0.16015 0.16021 0.16073 0.16183 Eigenvalues --- 0.16340 0.16922 0.17422 0.17551 0.18434 Eigenvalues --- 0.19005 0.19413 0.19731 0.20208 0.20477 Eigenvalues --- 0.22025 0.22618 0.25118 0.25686 0.26270 Eigenvalues --- 0.26688 0.26858 0.27368 0.27459 0.27517 Eigenvalues --- 0.27767 0.29694 0.31313 0.34094 0.34138 Eigenvalues --- 0.34238 0.34297 0.34323 0.34371 0.34395 Eigenvalues --- 0.34418 0.34538 0.34560 0.34609 0.34702 Eigenvalues --- 0.35386 0.36266 0.37599 0.37921 0.38206 Eigenvalues --- 0.38269 0.40035 0.40726 0.41205 0.41260 Eigenvalues --- 0.41370 0.41503 0.41689 0.41830 0.42028 Eigenvalues --- 0.44980 0.51016 0.51194 0.51247 0.51266 Eigenvalues --- 0.51305 0.51343 0.51363 0.516861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.201 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.24425 -0.29206 0.04781 Cosine: 0.988 > 0.840 Length: 1.019 GDIIS step was calculated using 3 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.20377682 RMS(Int)= 0.00750320 Iteration 2 RMS(Cart)= 0.03532091 RMS(Int)= 0.00016739 Iteration 3 RMS(Cart)= 0.00043550 RMS(Int)= 0.00003622 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003622 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89959 -0.00021 -0.00079 -0.00005 -0.00084 2.89875 R2 2.64133 -0.00116 0.00138 -0.00046 0.00093 2.64226 R3 2.65951 -0.00032 -0.00024 0.00037 0.00013 2.65964 R4 2.09597 0.00002 -0.00016 -0.00028 -0.00044 2.09553 R5 2.88337 -0.00017 0.00129 -0.00016 0.00113 2.88450 R6 2.67753 0.00092 0.00036 0.00311 0.00347 2.68101 R7 2.07728 -0.00023 0.00020 -0.00033 -0.00013 2.07715 R8 2.92355 -0.00073 0.00169 -0.00193 -0.00024 2.92331 R9 2.70966 -0.00044 0.00042 0.00013 0.00055 2.71022 R10 2.07637 0.00022 -0.00071 -0.00069 -0.00140 2.07497 R11 2.90368 -0.00026 0.00167 0.00078 0.00246 2.90614 R12 2.67669 -0.00091 0.00020 -0.00258 -0.00238 2.67431 R13 2.08569 -0.00025 -0.00045 -0.00151 -0.00196 2.08373 R14 2.88336 -0.00063 0.00084 -0.00002 0.00082 2.88418 R15 2.69373 -0.00043 0.00060 0.00145 0.00205 2.69578 R16 2.08872 -0.00035 -0.00042 -0.00161 -0.00203 2.08668 R17 2.69135 0.00038 -0.00019 0.00030 0.00011 2.69146 R18 2.07835 -0.00009 -0.00035 -0.00086 -0.00121 2.07714 R19 2.07136 0.00003 -0.00014 -0.00034 -0.00048 2.07088 R20 2.71638 -0.00225 0.00022 -0.00505 -0.00484 2.71154 R21 1.83578 -0.00015 0.00039 0.00038 0.00077 1.83655 R22 1.83260 0.00016 0.00005 0.00058 0.00064 1.83323 R23 1.84298 -0.00041 0.00057 0.00042 0.00099 1.84398 R24 1.82952 -0.00016 0.00044 0.00052 0.00096 1.83048 R25 2.89920 0.00021 0.00078 0.00163 0.00240 2.90160 R26 2.65320 -0.00026 0.00009 -0.00052 -0.00043 2.65277 R27 2.67330 0.00036 0.00209 0.00521 0.00733 2.68062 R28 2.08034 -0.00016 -0.00055 -0.00131 -0.00187 2.07847 R29 2.90129 -0.00028 0.00232 0.00121 0.00352 2.90482 R30 2.68549 0.00049 -0.00030 0.00086 0.00055 2.68605 R31 2.08153 -0.00023 -0.00025 -0.00102 -0.00127 2.08026 R32 2.89995 -0.00211 0.00207 -0.00736 -0.00531 2.89464 R33 2.67051 0.00045 -0.00091 -0.00016 -0.00108 2.66943 R34 2.07994 -0.00003 0.00021 0.00022 0.00043 2.08037 R35 2.91111 0.00063 -0.00030 0.00366 0.00337 2.91448 R36 2.07078 0.00055 0.00014 0.00179 0.00192 2.07270 R37 2.87432 -0.00079 0.00062 -0.00048 0.00014 2.87447 R38 2.71499 -0.00003 -0.00017 0.00106 0.00090 2.71588 R39 2.07365 -0.00014 -0.00018 -0.00059 -0.00076 2.07288 R40 2.68135 0.00162 -0.00018 0.00275 0.00257 2.68392 R41 2.08298 -0.00033 -0.00031 -0.00138 -0.00169 2.08130 R42 2.07776 0.00005 0.00011 -0.00011 -0.00000 2.07776 R43 1.83644 0.00000 0.00036 0.00068 0.00104 1.83748 R44 1.83174 -0.00002 0.00039 0.00070 0.00109 1.83283 R45 1.83709 -0.00016 0.00058 0.00071 0.00129 1.83838 R46 1.83083 -0.00016 0.00048 0.00067 0.00115 1.83198 A1 1.85095 0.00108 0.00174 0.00813 0.00989 1.86084 A2 1.94669 0.00009 -0.00147 -0.00018 -0.00168 1.94500 A3 1.90469 -0.00045 -0.00055 -0.00241 -0.00294 1.90174 A4 1.93662 -0.00150 0.00324 -0.01041 -0.00716 1.92947 A5 1.92204 0.00021 -0.00472 -0.00222 -0.00694 1.91510 A6 1.90235 0.00059 0.00158 0.00699 0.00858 1.91093 A7 1.91202 -0.00002 0.00096 -0.00335 -0.00242 1.90960 A8 1.92392 -0.00002 0.00135 0.00349 0.00485 1.92877 A9 1.86718 0.00051 0.00028 0.00973 0.01002 1.87720 A10 1.89866 0.00027 -0.00015 0.00112 0.00096 1.89962 A11 1.90269 -0.00035 0.00017 -0.00199 -0.00183 1.90086 A12 1.95887 -0.00039 -0.00252 -0.00898 -0.01153 1.94734 A13 1.94400 -0.00042 0.00273 -0.00263 0.00003 1.94403 A14 1.87244 0.00052 -0.00110 0.00915 0.00803 1.88047 A15 1.88419 0.00046 0.00038 0.00315 0.00355 1.88774 A16 1.90439 0.00003 0.00115 0.00374 0.00487 1.90926 A17 1.92567 -0.00006 -0.00108 -0.00371 -0.00479 1.92088 A18 1.93265 -0.00052 -0.00208 -0.00956 -0.01165 1.92100 A19 1.93678 0.00072 -0.00044 -0.00357 -0.00407 1.93271 A20 1.91026 -0.00034 0.00132 -0.00526 -0.00396 1.90630 A21 1.90647 -0.00037 0.00026 0.00135 0.00162 1.90809 A22 1.91730 -0.00050 0.00314 -0.00377 -0.00064 1.91665 A23 1.86448 0.00027 -0.00116 0.01084 0.00970 1.87418 A24 1.92827 0.00024 -0.00322 0.00079 -0.00244 1.92584 A25 1.96942 0.00067 0.00032 0.00406 0.00439 1.97382 A26 1.94895 -0.00020 0.00159 -0.00261 -0.00104 1.94791 A27 1.87848 -0.00025 -0.00005 0.00069 0.00063 1.87911 A28 1.85930 -0.00010 0.00025 0.00004 0.00028 1.85958 A29 1.88942 -0.00011 -0.00131 -0.00066 -0.00198 1.88745 A30 1.91752 -0.00002 -0.00092 -0.00160 -0.00252 1.91500 A31 1.86681 0.00016 0.00193 0.00489 0.00682 1.87363 A32 1.88850 0.00021 0.00038 0.00339 0.00377 1.89227 A33 1.89637 0.00017 0.00090 0.00238 0.00329 1.89965 A34 1.95402 -0.00017 -0.00095 -0.00419 -0.00517 1.94885 A35 1.95947 -0.00031 -0.00153 -0.00532 -0.00688 1.95259 A36 1.89652 -0.00004 -0.00056 -0.00056 -0.00115 1.89537 A37 2.05606 -0.00442 -0.00373 -0.02510 -0.02883 2.02723 A38 1.84514 -0.00029 0.00013 -0.00146 -0.00133 1.84382 A39 1.89084 -0.00087 0.00003 -0.00502 -0.00498 1.88586 A40 1.83449 -0.00094 0.00047 -0.00707 -0.00660 1.82789 A41 1.94460 0.00013 -0.00011 0.00717 0.00704 1.95164 A42 1.88332 -0.00051 -0.00143 -0.00456 -0.00599 1.87733 A43 1.90304 0.00031 0.00168 0.00346 0.00513 1.90817 A44 1.89866 -0.00027 -0.00063 0.00164 0.00104 1.89970 A45 1.93359 0.00016 -0.00128 -0.00194 -0.00324 1.93035 A46 1.97558 0.00000 -0.00025 -0.00164 -0.00192 1.97366 A47 1.94249 -0.00056 -0.00117 -0.00898 -0.01014 1.93235 A48 1.80899 0.00036 0.00154 0.00759 0.00913 1.81812 A49 1.94808 0.00048 0.00169 0.00527 0.00698 1.95506 A50 1.99833 -0.00009 -0.00203 -0.00381 -0.00587 1.99246 A51 1.86101 -0.00014 0.00085 0.00200 0.00279 1.86380 A52 1.84416 -0.00030 0.00183 0.00189 0.00375 1.84791 A53 1.87273 0.00028 -0.00082 0.00248 0.00162 1.87435 A54 1.93693 -0.00020 -0.00152 -0.00758 -0.00910 1.92782 A55 1.93038 -0.00015 -0.00035 -0.00595 -0.00635 1.92402 A56 1.91219 0.00047 -0.00112 0.00016 -0.00097 1.91121 A57 1.88870 -0.00016 -0.00060 0.00148 0.00092 1.88961 A58 1.91518 -0.00040 0.00524 0.00306 0.00832 1.92350 A59 1.87594 0.00054 -0.00022 0.00818 0.00799 1.88393 A60 1.94122 -0.00030 -0.00301 -0.00697 -0.01004 1.93118 A61 1.91262 -0.00073 0.00813 0.00673 0.01488 1.92751 A62 1.88856 0.00039 -0.00747 -0.00718 -0.01475 1.87381 A63 1.91623 0.00018 0.00194 0.00293 0.00454 1.92077 A64 1.90905 0.00027 0.00028 0.00308 0.00347 1.91252 A65 1.90460 0.00010 0.00172 -0.00020 0.00140 1.90600 A66 1.93267 -0.00021 -0.00428 -0.00524 -0.00954 1.92313 A67 1.99028 -0.00040 -0.00131 -0.00484 -0.00630 1.98397 A68 1.91252 0.00035 0.00017 0.00942 0.00961 1.92213 A69 1.89219 -0.00002 0.00050 -0.00365 -0.00322 1.88897 A70 1.86432 0.00032 0.00349 0.00946 0.01299 1.87731 A71 1.89133 -0.00012 -0.00162 -0.00819 -0.00984 1.88149 A72 1.91225 -0.00012 -0.00129 -0.00227 -0.00352 1.90873 A73 1.88242 -0.00022 0.00166 0.00217 0.00383 1.88625 A74 1.90137 -0.00010 0.00258 0.00413 0.00670 1.90807 A75 1.89093 0.00069 -0.00101 0.00456 0.00356 1.89448 A76 1.94982 0.00006 -0.00127 -0.00289 -0.00420 1.94562 A77 1.94368 -0.00024 -0.00226 -0.00710 -0.00936 1.93432 A78 1.89438 -0.00017 0.00042 -0.00038 -0.00002 1.89436 A79 1.86822 -0.00041 -0.00076 -0.00272 -0.00349 1.86473 A80 1.90331 -0.00060 -0.00148 -0.00510 -0.00658 1.89673 A81 1.84005 -0.00051 -0.00060 -0.00391 -0.00451 1.83554 A82 1.98990 -0.00050 -0.00190 -0.00171 -0.00367 1.98623 A83 1.88449 -0.00073 -0.00138 -0.00655 -0.00793 1.87656 D1 3.12173 -0.00080 0.00463 -0.00771 -0.00308 3.11865 D2 -1.07273 -0.00050 0.00586 -0.00627 -0.00041 -1.07314 D3 1.06167 -0.00066 0.00376 -0.00904 -0.00527 1.05640 D4 1.01142 0.00030 0.00043 -0.00007 0.00035 1.01177 D5 3.10014 0.00060 0.00166 0.00137 0.00302 3.10316 D6 -1.04865 0.00044 -0.00044 -0.00140 -0.00183 -1.05048 D7 -1.09143 -0.00019 -0.00025 -0.00708 -0.00734 -1.09876 D8 0.99730 0.00011 0.00098 -0.00564 -0.00467 0.99263 D9 3.13170 -0.00005 -0.00112 -0.00841 -0.00952 3.12217 D10 2.99421 -0.00149 -0.03281 -0.18710 -0.21991 2.77431 D11 -1.17217 -0.00157 -0.03170 -0.18819 -0.21990 -1.39208 D12 0.93569 -0.00168 -0.03069 -0.18770 -0.21838 0.71731 D13 -1.12146 0.00002 -0.00334 0.00960 0.00627 -1.11520 D14 3.10220 -0.00041 -0.00668 0.00631 -0.00038 3.10182 D15 0.98275 -0.00010 -0.00390 0.01110 0.00721 0.98996 D16 -0.86273 -0.00003 0.00396 -0.01690 -0.01292 -0.87565 D17 -2.94573 -0.00016 0.00168 -0.02565 -0.02396 -2.96969 D18 1.25392 -0.00007 0.00454 -0.02105 -0.01651 1.23742 D19 -2.96689 -0.00016 0.00184 -0.01982 -0.01797 -2.98485 D20 1.23330 -0.00028 -0.00044 -0.02857 -0.02901 1.20429 D21 -0.85023 -0.00020 0.00242 -0.02397 -0.02156 -0.87179 D22 1.17507 0.00037 0.00493 -0.00824 -0.00329 1.17178 D23 -0.90793 0.00025 0.00265 -0.01698 -0.01433 -0.92226 D24 -2.99146 0.00033 0.00551 -0.01239 -0.00688 -2.99834 D25 1.01145 0.00035 0.00126 0.02993 0.03117 1.04262 D26 3.10825 0.00048 0.00315 0.02863 0.03176 3.14001 D27 -1.06794 -0.00003 0.00163 0.02115 0.02282 -1.04512 D28 0.82765 -0.00005 -0.00805 0.01992 0.01186 0.83951 D29 -1.29121 0.00034 -0.01255 0.03044 0.01788 -1.27333 D30 2.87875 0.00048 -0.00958 0.03190 0.02231 2.90106 D31 2.89154 0.00036 -0.00706 0.03196 0.02491 2.91645 D32 0.77268 0.00075 -0.01155 0.04248 0.03093 0.80361 D33 -1.34055 0.00089 -0.00858 0.04394 0.03536 -1.30519 D34 -1.26464 -0.00031 -0.00959 0.02014 0.01056 -1.25407 D35 2.89969 0.00008 -0.01409 0.03067 0.01658 2.91627 D36 0.78646 0.00022 -0.01112 0.03213 0.02101 0.80747 D37 -2.74310 -0.00033 0.00840 0.01639 0.02480 -2.71830 D38 1.43185 -0.00014 0.00511 0.01204 0.01715 1.44899 D39 -0.69094 0.00025 0.00705 0.02031 0.02734 -0.66359 D40 -3.00603 0.00017 0.00396 -0.00660 -0.00264 -3.00867 D41 -0.91219 0.00036 0.00564 -0.00557 0.00007 -0.91212 D42 1.19370 0.00006 0.00543 -0.00869 -0.00326 1.19043 D43 -0.89130 -0.00012 0.00739 -0.01805 -0.01066 -0.90196 D44 1.20254 0.00007 0.00906 -0.01702 -0.00795 1.19458 D45 -2.97476 -0.00023 0.00886 -0.02013 -0.01128 -2.98604 D46 1.20063 0.00005 0.00460 -0.01281 -0.00820 1.19243 D47 -2.98872 0.00024 0.00628 -0.01178 -0.00549 -2.99421 D48 -0.88283 -0.00006 0.00607 -0.01489 -0.00882 -0.89165 D49 -0.56841 0.00004 -0.00540 -0.01277 -0.01818 -0.58659 D50 -2.69899 -0.00031 -0.00767 -0.00251 -0.01019 -2.70918 D51 1.53155 -0.00048 -0.00626 -0.01397 -0.02021 1.51134 D52 -1.17925 0.00017 0.00716 0.03139 0.03855 -1.14069 D53 2.99587 0.00016 0.00700 0.03174 0.03873 3.03460 D54 0.93971 -0.00001 0.00695 0.02921 0.03616 0.97587 D55 2.95928 0.00007 0.00480 0.03209 0.03690 2.99617 D56 0.85121 0.00006 0.00463 0.03244 0.03707 0.88828 D57 -1.20496 -0.00011 0.00459 0.02991 0.03451 -1.17045 D58 0.89788 0.00020 0.00642 0.03429 0.04071 0.93858 D59 -1.21019 0.00019 0.00625 0.03464 0.04088 -1.16931 D60 3.01683 0.00002 0.00621 0.03211 0.03832 3.05515 D61 1.06739 -0.00069 0.00133 -0.00720 -0.00589 1.06150 D62 -3.05835 -0.00005 0.00287 -0.00375 -0.00089 -3.05924 D63 -1.01554 -0.00024 0.00098 -0.00534 -0.00437 -1.01991 D64 2.93232 -0.00030 -0.01285 -0.04680 -0.05966 2.87266 D65 -1.28502 -0.00003 -0.01172 -0.04200 -0.05375 -1.33877 D66 0.85375 -0.00044 -0.01432 -0.04977 -0.06404 0.78970 D67 2.14406 -0.00011 -0.00144 -0.04775 -0.04906 2.09500 D68 -2.05876 0.00003 -0.00071 -0.04441 -0.04517 -2.10392 D69 0.05240 0.00011 -0.00950 -0.05348 -0.06307 -0.01068 D70 -1.20377 0.00018 -0.00156 0.00159 0.00004 -1.20374 D71 0.89025 0.00008 0.00068 0.00531 0.00598 0.89623 D72 3.03942 -0.00033 -0.00197 -0.00540 -0.00738 3.03204 D73 0.95827 0.00020 -0.00119 0.00284 0.00164 0.95991 D74 3.05230 0.00011 0.00105 0.00656 0.00759 3.05988 D75 -1.08172 -0.00030 -0.00161 -0.00415 -0.00578 -1.08749 D76 2.93588 0.00057 -0.00039 0.01180 0.01141 2.94730 D77 -1.25328 0.00047 0.00185 0.01551 0.01736 -1.23592 D78 0.89590 0.00006 -0.00080 0.00480 0.00399 0.89989 D79 3.09689 -0.00011 0.00038 0.00014 0.00054 3.09743 D80 0.98108 0.00001 0.00016 -0.00331 -0.00316 0.97792 D81 -1.04812 -0.00007 -0.00085 -0.00584 -0.00670 -1.05481 D82 -1.08622 0.00047 -0.00194 0.01538 0.01345 -1.07277 D83 1.03205 0.00068 -0.00041 0.01987 0.01945 1.05150 D84 3.13877 0.00023 -0.00097 0.01297 0.01197 -3.13244 D85 -0.90084 -0.00030 0.00408 -0.00689 -0.00281 -0.90365 D86 -3.01420 0.00000 -0.00149 -0.00699 -0.00846 -3.02266 D87 1.14974 0.00018 0.00326 0.00050 0.00379 1.15353 D88 -3.08339 -0.00028 0.00431 -0.00672 -0.00244 -3.08583 D89 1.08643 0.00002 -0.00126 -0.00682 -0.00809 1.07834 D90 -1.03281 0.00020 0.00349 0.00068 0.00416 -1.02865 D91 1.13204 -0.00004 0.00553 -0.00013 0.00540 1.13743 D92 -0.98133 0.00026 -0.00003 -0.00023 -0.00026 -0.98158 D93 -3.10057 0.00044 0.00472 0.00727 0.01199 -3.08858 D94 1.10808 -0.00009 0.00599 0.02501 0.03103 1.13910 D95 -3.02409 0.00025 0.00820 0.03066 0.03887 -2.98522 D96 -0.99963 0.00031 0.00751 0.03087 0.03834 -0.96129 D97 2.96909 0.00004 -0.00731 -0.00312 -0.01042 2.95868 D98 0.90139 -0.00016 -0.00320 -0.00021 -0.00340 0.89799 D99 -1.21533 -0.00013 0.00081 0.00445 0.00530 -1.21003 D100 -1.20250 0.00026 -0.00555 -0.00475 -0.01032 -1.21282 D101 3.01298 0.00006 -0.00144 -0.00184 -0.00330 3.00968 D102 0.89626 0.00009 0.00257 0.00281 0.00540 0.90166 D103 0.91069 -0.00000 -0.00627 -0.00644 -0.01269 0.89800 D104 -1.15701 -0.00020 -0.00217 -0.00353 -0.00567 -1.16269 D105 3.00946 -0.00017 0.00184 0.00112 0.00302 3.01248 D106 -0.90616 -0.00011 0.00866 0.00704 0.01565 -0.89052 D107 -3.02869 0.00004 0.00649 0.01236 0.01884 -3.00985 D108 1.18113 -0.00019 0.00524 0.00461 0.00990 1.19103 D109 1.12878 0.00000 -0.01134 -0.01758 -0.02883 1.09996 D110 -3.06594 0.00039 -0.00761 -0.00194 -0.00945 -3.07539 D111 -0.97960 0.00044 -0.00877 -0.00136 -0.01004 -0.98965 D112 -3.07178 -0.00050 -0.00572 -0.01193 -0.01762 -3.08939 D113 -0.98332 -0.00011 -0.00200 0.00372 0.00176 -0.98156 D114 1.10302 -0.00006 -0.00316 0.00430 0.00117 1.10419 D115 -0.97214 -0.00033 -0.00611 -0.01349 -0.01965 -0.99179 D116 1.11632 0.00006 -0.00239 0.00216 -0.00028 1.11605 D117 -3.08052 0.00011 -0.00355 0.00274 -0.00087 -3.08139 D118 -2.95812 0.00023 -0.00280 0.02091 0.01810 -2.94002 D119 1.20563 0.00035 -0.00375 0.02068 0.01690 1.22254 D120 -0.85211 0.00022 -0.00511 0.01626 0.01112 -0.84099 D121 1.20963 -0.00018 -0.00465 0.00539 0.00072 1.21035 D122 -0.90980 -0.00006 -0.00560 0.00515 -0.00048 -0.91028 D123 -2.96755 -0.00020 -0.00697 0.00074 -0.00626 -2.97381 D124 -0.84925 -0.00015 -0.00419 0.00722 0.00308 -0.84617 D125 -2.96868 -0.00003 -0.00515 0.00699 0.00188 -2.96680 D126 1.25676 -0.00016 -0.00651 0.00257 -0.00390 1.25285 D127 1.11685 -0.00045 0.00418 -0.01699 -0.01284 1.10400 D128 -3.00224 -0.00053 0.00486 -0.01122 -0.00625 -3.00849 D129 -0.95713 -0.00056 0.00423 -0.01684 -0.01256 -0.96969 D130 3.10352 0.00035 0.00667 0.02181 0.02848 3.13200 D131 -1.09063 0.00013 0.01016 0.02656 0.03668 -1.05395 D132 1.03091 -0.00022 0.00817 0.01902 0.02722 1.05813 Item Value Threshold Converged? Maximum Force 0.004421 0.002500 NO RMS Force 0.000529 0.001667 YES Maximum Displacement 0.929978 0.010000 NO RMS Displacement 0.233205 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533952 0.000000 3 C 2.497869 1.526412 0.000000 4 C 2.874020 2.538696 1.546950 0.000000 5 C 2.347004 2.893163 2.538249 1.537864 0.000000 6 C 3.652801 4.287967 3.910940 2.556472 1.526244 7 O 1.398223 2.352622 3.699137 4.163764 3.581978 8 O 2.427105 1.418728 2.396116 3.767503 4.160168 9 O 3.737691 2.391882 1.434186 2.433776 3.779506 10 O 3.561066 3.048707 2.416066 1.415184 2.417302 11 O 1.407420 2.431492 2.884441 2.452706 1.426544 12 O 4.710411 5.166697 4.401414 2.961290 2.377919 13 C 5.322930 6.479405 7.759637 8.112516 7.092061 14 C 4.785984 6.098429 7.283199 7.357960 6.198318 15 C 3.482304 4.725247 5.942680 6.008741 4.968385 16 C 2.404674 3.667563 4.872106 5.199826 4.281816 17 C 3.453535 4.387837 5.677049 6.320587 5.579452 18 C 3.563443 4.212242 5.319581 6.221362 5.685061 19 O 5.808101 6.745347 8.158131 8.609395 7.747208 20 O 5.819339 7.081750 8.277540 8.209410 7.034680 21 O 3.551113 4.858176 5.843573 5.544910 4.355843 22 O 4.655966 5.746581 6.959417 7.483587 6.558339 23 O 4.857237 5.273633 6.414265 7.463323 7.047170 24 H 1.108908 2.165210 2.750831 3.219070 2.579229 25 H 2.139711 1.099182 2.150743 2.824669 3.281341 26 H 2.801927 2.140170 1.098026 2.182626 2.880898 27 H 3.805429 3.474008 2.176672 1.102662 2.143387 28 H 2.599791 3.285143 2.815928 2.148247 1.104225 29 H 3.836552 4.797998 4.670940 3.486618 2.144231 30 H 3.986854 4.428311 4.145304 2.756660 2.147249 31 H 2.550567 1.923762 3.223622 4.447944 4.633523 32 H 4.436416 3.201452 1.964754 2.776400 4.189354 33 H 3.927428 3.029754 2.334190 1.912374 3.199357 34 H 5.513322 5.966428 5.230042 3.726054 3.207089 35 H 6.260119 7.468727 8.692830 9.016486 7.921349 36 H 4.868994 6.307073 7.329156 7.300822 6.011373 37 H 3.849643 4.823651 6.175535 6.346126 5.502227 38 H 2.437640 3.886535 4.817320 4.998053 3.891909 39 H 3.858408 4.532211 5.960618 6.689383 6.103400 40 H 3.804190 4.626637 5.506997 6.293848 5.624833 41 H 2.903134 3.256674 4.347438 5.387793 5.068992 42 H 6.322548 7.160891 8.583836 9.171365 8.379577 43 H 6.625749 7.934886 9.104415 9.027837 7.793042 44 H 4.505199 5.761761 6.756663 6.388606 5.196031 45 H 5.219350 5.475735 6.461029 7.615507 7.316708 6 7 8 9 10 6 C 0.000000 7 O 4.666654 0.000000 8 O 5.623061 2.787556 0.000000 9 O 4.964208 4.736831 2.866792 0.000000 10 O 2.875781 4.588397 4.350908 2.702182 0.000000 11 O 2.367397 2.305957 3.666113 4.127497 2.949678 12 O 1.424259 5.877234 6.428304 5.327564 3.425268 13 C 7.766070 4.188362 6.463791 8.866485 8.597879 14 C 6.637907 3.778718 6.419762 8.457142 7.749839 15 C 5.496181 2.437261 5.197559 7.057121 6.297328 16 C 5.178867 1.434885 3.949552 6.037888 5.749785 17 C 6.622985 2.399626 4.154196 6.717156 6.936005 18 C 6.940760 2.957688 3.608313 6.299528 7.040008 19 O 8.457777 4.494473 6.634958 9.107717 8.925851 20 O 7.243970 4.788272 7.515253 9.396188 8.410924 21 O 4.525819 2.944577 5.669693 6.996491 5.718941 22 O 7.446249 3.668900 5.548526 8.075526 8.144999 23 O 8.332432 4.132312 4.396492 7.219162 8.230990 24 H 3.944173 2.057042 2.657269 4.097249 4.228226 25 H 4.440720 2.577530 2.089935 2.571453 2.788433 26 H 4.314371 4.044472 2.549999 2.084015 3.353503 27 H 2.840333 5.156743 4.541138 2.806536 2.074497 28 H 2.144365 3.881133 4.309776 4.161468 3.344043 29 H 1.099174 4.642461 6.070987 5.845204 3.853348 30 H 1.095863 4.857102 5.835261 4.984398 2.499110 31 H 6.030028 2.382544 0.971859 3.711321 4.905363 32 H 5.316614 5.536356 3.547645 0.970106 3.201208 33 H 3.833923 4.891592 4.145435 2.083374 0.975791 34 H 1.949202 6.602221 7.276422 6.052619 3.903613 35 H 8.534574 5.207780 7.424158 9.843845 9.565131 36 H 6.372438 4.119271 6.689816 8.605900 7.832304 37 H 6.066582 2.603032 5.211556 7.124897 6.448825 38 H 4.740123 2.083551 4.270711 6.125065 5.746197 39 H 7.150957 2.597523 4.194929 6.830726 7.128340 40 H 6.833347 3.487015 4.153763 6.612770 7.272297 41 H 6.437154 2.534667 2.525930 5.244737 6.195042 42 H 9.194283 5.021361 6.863110 9.486418 9.546739 43 H 7.959974 5.626512 8.323110 10.263064 9.288876 44 H 5.175199 3.825371 6.569705 7.867956 6.446009 45 H 8.675952 4.707739 4.447911 7.192716 8.470012 11 12 13 14 15 11 O 0.000000 12 O 3.599102 0.000000 13 C 5.838091 8.974484 0.000000 14 C 4.946343 7.883233 1.535461 0.000000 15 C 3.616735 6.817943 2.547570 1.537162 0.000000 16 C 3.027585 6.379989 2.922970 2.517586 1.531778 17 C 4.407241 7.755557 2.392338 2.870157 2.511637 18 C 4.775800 7.891001 3.689561 4.281285 3.892120 19 O 6.394899 9.747921 1.403784 2.399003 3.011365 20 O 5.764768 8.536438 2.482845 1.421395 2.361936 21 O 3.117955 5.870620 3.773933 2.410037 1.412602 22 O 5.418374 8.553212 1.418525 2.403525 2.871020 23 O 6.120988 9.283460 4.086002 5.064951 4.887475 24 H 2.062001 4.790548 5.326584 4.922703 3.867472 25 H 2.667127 5.434851 6.710762 6.244890 4.768523 26 H 3.361672 4.613750 7.831942 7.464860 6.260524 27 H 3.369277 2.678471 8.997573 8.239292 6.957613 28 H 2.077849 2.555297 7.076801 6.284989 5.228770 29 H 2.521124 2.095805 7.191496 5.968059 4.992618 30 H 2.658552 2.095827 8.079048 6.899515 5.653108 31 H 3.853765 6.982061 5.766031 5.835116 4.656578 32 H 4.778711 5.431038 9.608807 9.211219 7.852290 33 H 3.620545 4.295198 9.024031 8.294375 6.808109 34 H 4.298777 0.968648 9.586608 8.402399 7.359726 35 H 6.733409 9.687432 1.099879 2.180786 3.494773 36 H 4.920179 7.507188 2.132105 1.100828 2.141565 37 H 4.083976 7.442203 2.820281 2.153058 1.100884 38 H 2.869402 5.815765 3.358318 2.824134 2.157488 39 H 4.841426 8.356034 2.620876 3.222919 2.751267 40 H 4.888460 7.660117 3.950303 4.450378 4.238170 41 H 4.251187 7.349171 4.513107 4.876029 4.150473 42 H 7.057396 10.451539 1.925361 3.236078 3.851942 43 H 6.576134 9.199728 2.702067 1.960582 3.216725 44 H 4.005950 6.510210 3.923918 2.454305 1.913374 45 H 6.539176 9.518865 5.000388 5.944439 5.721601 16 17 18 19 20 16 C 0.000000 17 C 1.542277 0.000000 18 C 2.564425 1.521102 0.000000 19 O 3.542364 2.865013 4.186059 0.000000 20 O 3.726919 4.156157 5.628098 2.820789 0.000000 21 O 2.415925 3.757949 4.970226 4.309337 2.769402 22 O 2.443311 1.437182 2.387153 2.354616 3.686112 23 O 3.770506 2.381477 1.420269 4.296516 6.321518 24 H 2.550687 3.381433 3.155722 6.008518 6.112751 25 H 4.002139 4.794111 4.874350 6.798749 7.053156 26 H 5.019416 5.677424 5.074696 8.352790 8.580755 27 H 6.101738 7.193884 6.967593 9.577780 9.119405 28 H 4.353362 5.524029 5.433476 7.881143 7.258115 29 H 4.855893 6.342678 6.809000 7.974755 6.508365 30 H 5.516266 6.989013 7.428257 8.619786 7.352900 31 H 3.481394 3.493253 3.105355 5.806284 6.898861 32 H 6.767859 7.421768 6.874274 9.921019 10.195930 33 H 6.175282 7.218807 7.213803 9.252797 8.987178 34 H 7.081280 8.511729 8.745188 10.341230 8.926990 35 H 3.872964 3.288418 4.378743 2.067042 2.852251 36 H 2.764488 3.250105 4.439209 3.318782 2.079878 37 H 2.144107 2.775192 4.197466 2.732938 2.577790 38 H 1.096828 2.179256 2.799941 4.285111 4.095719 39 H 2.154142 1.096923 2.130069 2.506613 4.273289 40 H 2.889202 2.153032 1.101374 4.745842 5.862885 41 H 2.705335 2.141625 1.099505 4.892651 6.176552 42 H 4.116143 3.103541 4.171272 0.972355 3.735540 43 H 4.454352 4.727693 6.141237 3.143746 0.969891 44 H 3.232282 4.409273 5.735764 4.352765 2.279087 45 H 4.483749 3.223222 1.945741 5.261005 7.238251 21 22 23 24 25 21 O 0.000000 22 O 4.125885 0.000000 23 O 6.117706 2.851908 0.000000 24 H 4.033908 4.446083 4.512573 0.000000 25 H 4.818784 6.170338 5.854666 3.057797 0.000000 26 H 6.254429 6.880466 6.151868 2.602045 3.044260 27 H 6.442856 8.305158 8.208378 3.919909 3.855641 28 H 4.740339 6.396397 6.808772 2.335532 3.951290 29 H 3.905610 6.984463 8.217708 4.046150 4.984343 30 H 4.612008 7.880731 8.779329 4.530466 4.307765 31 H 5.314221 4.915356 3.782276 2.893543 2.303839 32 H 7.761240 8.745193 7.780058 4.616944 3.516637 33 H 6.377276 8.511871 8.301735 4.603771 2.669971 34 H 6.287449 9.270308 10.144425 5.675016 6.116514 35 H 4.568443 1.996462 4.630513 6.147988 7.758308 36 H 2.605278 2.634680 5.345788 4.811792 6.592314 37 H 2.074647 3.290888 4.994974 4.428450 4.661384 38 H 2.606485 2.737592 4.140143 2.199283 4.415718 39 H 4.080641 2.077029 2.514155 4.032707 4.733889 40 H 5.165638 2.566901 2.091783 3.109185 5.428650 41 H 5.067016 3.330331 2.082450 2.568094 3.974029 42 H 5.200745 2.497358 3.960717 6.437502 7.271657 43 H 3.597573 3.985134 6.747363 6.816186 7.964547 44 H 0.972828 4.572945 6.790356 5.005749 5.628377 45 H 6.881805 3.704543 0.969443 4.753304 6.155782 26 27 28 29 30 26 H 0.000000 27 H 2.428916 0.000000 28 H 2.719421 2.381995 0.000000 29 H 4.987101 3.833042 2.500029 0.000000 30 H 4.780385 3.181168 3.048181 1.782520 0.000000 31 H 3.447813 5.320059 4.835942 6.352117 6.189992 32 H 2.207746 2.764743 4.410221 6.248159 5.425872 33 H 3.333203 2.456059 4.022696 4.807595 3.465230 34 H 5.523139 3.439234 3.493352 2.442660 2.253800 35 H 8.688276 9.852184 7.813982 7.877743 8.910802 36 H 7.397799 8.080161 5.945300 5.603029 6.778685 37 H 6.616181 7.370628 5.905975 5.681665 6.055702 38 H 4.798530 5.766926 3.735119 4.323804 5.272685 39 H 6.099015 7.639745 6.204263 6.941267 7.371534 40 H 5.091054 6.917115 5.175161 6.632084 7.463571 41 H 4.129304 6.136768 4.884287 6.472367 6.878705 42 H 8.707641 10.123817 8.450190 8.750314 9.395371 43 H 9.342909 9.899722 7.933473 7.153954 8.127978 44 H 7.206759 7.279314 5.616600 4.474726 5.162270 45 H 6.069219 8.270919 6.989601 8.634530 9.175640 31 32 33 34 35 31 H 0.000000 32 H 4.462350 0.000000 33 H 4.749962 2.611392 0.000000 34 H 7.801327 6.156386 4.780789 0.000000 35 H 6.752303 10.550635 10.026182 10.285167 0.000000 36 H 6.228124 9.282982 8.453258 8.026675 2.416819 37 H 4.543662 7.990851 6.852139 7.958763 3.849749 38 H 4.016635 6.745300 6.271077 6.544971 4.106074 39 H 3.358594 7.608646 7.314333 9.083684 3.602795 40 H 3.861283 7.082346 7.531037 8.531018 4.453541 41 H 2.109610 5.820851 6.280886 8.226159 5.316221 42 H 6.002292 10.276340 9.812378 11.091211 2.298587 43 H 7.705591 11.039077 9.889300 9.575130 2.679124 44 H 6.161352 8.650611 7.118564 6.818941 4.609947 45 H 3.980795 7.655937 8.481197 10.418087 5.484031 36 37 38 39 40 36 H 0.000000 37 H 3.046225 0.000000 38 H 2.622618 3.049904 0.000000 39 H 3.889197 2.559874 3.067874 0.000000 40 H 4.334015 4.779601 2.693641 3.039951 0.000000 41 H 5.068414 4.373466 2.978307 2.522672 1.786615 42 H 4.033624 3.578747 4.833596 2.674665 4.759027 43 H 2.302897 3.503799 4.700092 4.909854 6.276766 44 H 2.730747 2.334571 3.464724 4.632077 5.947428 45 H 6.136575 5.872187 4.724582 3.418769 2.333073 41 42 43 44 45 41 H 0.000000 42 H 4.958337 0.000000 43 H 6.802647 3.935216 0.000000 44 H 5.916779 5.302794 3.076733 0.000000 45 H 2.324117 4.892580 7.654495 7.607932 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982164 0.393414 0.052674 2 6 0 -1.869024 1.423894 -0.657679 3 6 0 -3.256873 1.422705 -0.022220 4 6 0 -3.827377 -0.011272 0.084030 5 6 0 -2.785420 -0.968571 0.686467 6 6 0 -3.221812 -2.430541 0.646146 7 8 0 0.258309 0.421418 -0.591897 8 8 0 -1.312538 2.723646 -0.540381 9 8 0 -4.117244 2.217391 -0.849943 10 8 0 -4.202750 -0.460057 -1.204548 11 8 0 -1.541862 -0.896466 -0.008797 12 8 0 -4.355998 -2.558914 1.498001 13 6 0 4.272538 -0.434751 0.241955 14 6 0 3.345996 -1.649042 0.084928 15 6 0 2.010196 -1.272950 -0.576178 16 6 0 1.371369 -0.088908 0.156140 17 6 0 2.399628 1.052992 0.287916 18 6 0 1.883327 2.252867 1.067329 19 8 0 4.710307 -0.017394 -1.024845 20 8 0 3.889826 -2.697330 -0.706087 21 8 0 1.142133 -2.387113 -0.552660 22 8 0 3.581985 0.579499 0.953747 23 8 0 2.801526 3.321795 0.889945 24 1 0 -0.859778 0.693425 1.113189 25 1 0 -1.958328 1.115834 -1.709024 26 1 0 -3.176164 1.870889 0.976919 27 1 0 -4.700070 -0.007788 0.758018 28 1 0 -2.638828 -0.682507 1.742872 29 1 0 -2.383562 -3.052807 0.990102 30 1 0 -3.456254 -2.701480 -0.389491 31 1 0 -0.435331 2.671572 -0.955477 32 1 0 -4.847378 2.542263 -0.299971 33 1 0 -4.513270 0.341782 -1.665850 34 1 0 -4.781834 -3.404280 1.292331 35 1 0 5.128184 -0.681741 0.887400 36 1 0 3.120535 -2.010328 1.100044 37 1 0 2.213642 -0.961132 -1.612191 38 1 0 1.039115 -0.415520 1.149097 39 1 0 2.662669 1.395943 -0.720268 40 1 0 1.781430 1.980941 2.129731 41 1 0 0.890609 2.521620 0.678492 42 1 0 5.258602 0.773695 -0.886917 43 1 0 4.662435 -3.063268 -0.247990 44 1 0 1.661158 -3.122038 -0.922651 45 1 0 2.460561 4.084122 1.382309 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3953017 0.1474218 0.1175707 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2294.8562899603 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.86159565 A.U. after 12 cycles Convg = 0.4268D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006477375 RMS 0.001076450 Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-9.28D-02 RLast= 4.55D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00228 0.00279 0.00403 0.00491 0.00504 Eigenvalues --- 0.00536 0.01004 0.01051 0.01290 0.01301 Eigenvalues --- 0.01319 0.01330 0.01334 0.01341 0.01365 Eigenvalues --- 0.01388 0.01409 0.01945 0.02819 0.02897 Eigenvalues --- 0.03147 0.03238 0.04251 0.04362 0.04465 Eigenvalues --- 0.04682 0.04710 0.04760 0.04854 0.04893 Eigenvalues --- 0.05167 0.05237 0.05360 0.05430 0.05490 Eigenvalues --- 0.05581 0.05773 0.06011 0.06037 0.06110 Eigenvalues --- 0.06368 0.06434 0.06628 0.06784 0.07049 Eigenvalues --- 0.07081 0.07083 0.07235 0.07881 0.08154 Eigenvalues --- 0.08990 0.09133 0.10658 0.10905 0.11006 Eigenvalues --- 0.11416 0.11607 0.12173 0.13566 0.13717 Eigenvalues --- 0.14028 0.15429 0.15765 0.15991 0.16000 Eigenvalues --- 0.16002 0.16012 0.16022 0.16071 0.16194 Eigenvalues --- 0.16364 0.16941 0.17326 0.17622 0.18490 Eigenvalues --- 0.19027 0.19394 0.19938 0.20102 0.20503 Eigenvalues --- 0.22010 0.22907 0.25190 0.25835 0.26294 Eigenvalues --- 0.26659 0.26853 0.27366 0.27503 0.27529 Eigenvalues --- 0.27784 0.30471 0.32260 0.34089 0.34139 Eigenvalues --- 0.34242 0.34279 0.34319 0.34376 0.34396 Eigenvalues --- 0.34422 0.34539 0.34561 0.34608 0.34711 Eigenvalues --- 0.35387 0.36609 0.37611 0.37951 0.38258 Eigenvalues --- 0.38563 0.40251 0.41126 0.41235 0.41282 Eigenvalues --- 0.41392 0.41541 0.41682 0.42002 0.42530 Eigenvalues --- 0.44735 0.51008 0.51208 0.51247 0.51266 Eigenvalues --- 0.51306 0.51342 0.51361 0.515841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.42048 0.27595 0.30358 Cosine: 0.931 > 0.840 Length: 1.340 GDIIS step was calculated using 3 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.18958228 RMS(Int)= 0.00558551 Iteration 2 RMS(Cart)= 0.01423442 RMS(Int)= 0.00009411 Iteration 3 RMS(Cart)= 0.00006516 RMS(Int)= 0.00009131 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009131 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89875 0.00226 0.00139 0.00261 0.00399 2.90274 R2 2.64226 0.00028 -0.00243 0.00159 -0.00084 2.64142 R3 2.65964 -0.00092 0.00033 0.00138 0.00172 2.66136 R4 2.09553 -0.00053 0.00028 -0.00176 -0.00149 2.09405 R5 2.88450 -0.00098 -0.00249 -0.00006 -0.00256 2.88194 R6 2.68101 0.00068 -0.00237 0.00370 0.00133 2.68234 R7 2.07715 -0.00037 -0.00026 -0.00118 -0.00144 2.07572 R8 2.92331 -0.00183 -0.00240 -0.00272 -0.00512 2.91819 R9 2.71022 -0.00060 -0.00110 -0.00137 -0.00247 2.70775 R10 2.07497 0.00093 0.00189 0.00053 0.00241 2.07738 R11 2.90614 -0.00176 -0.00368 0.00075 -0.00292 2.90322 R12 2.67431 0.00119 0.00124 0.00066 0.00190 2.67621 R13 2.08373 0.00015 0.00168 -0.00166 0.00002 2.08375 R14 2.88418 -0.00155 -0.00179 -0.00145 -0.00325 2.88094 R15 2.69578 -0.00133 -0.00199 0.00072 -0.00125 2.69452 R16 2.08668 0.00038 0.00167 -0.00155 0.00012 2.08681 R17 2.69146 0.00098 0.00029 0.00159 0.00187 2.69333 R18 2.07714 0.00022 0.00115 -0.00087 0.00028 2.07742 R19 2.07088 0.00024 0.00049 -0.00009 0.00040 2.07128 R20 2.71154 0.00249 0.00239 -0.00259 -0.00020 2.71134 R21 1.83655 -0.00083 -0.00096 0.00018 -0.00079 1.83576 R22 1.83323 -0.00041 -0.00042 0.00082 0.00039 1.83363 R23 1.84398 -0.00080 -0.00148 -0.00022 -0.00170 1.84228 R24 1.83048 -0.00080 -0.00114 0.00047 -0.00067 1.82981 R25 2.90160 -0.00135 -0.00265 -0.00197 -0.00445 2.89715 R26 2.65277 -0.00009 0.00026 0.00141 0.00167 2.65443 R27 2.68062 -0.00207 -0.00721 0.00156 -0.00564 2.67498 R28 2.07847 0.00034 0.00180 -0.00130 0.00050 2.07897 R29 2.90482 -0.00162 -0.00553 -0.00245 -0.00791 2.89690 R30 2.68605 0.00120 0.00019 0.00258 0.00277 2.68881 R31 2.08026 0.00020 0.00102 -0.00117 -0.00015 2.08011 R32 2.89464 -0.00172 0.00036 -0.00257 -0.00223 2.89241 R33 2.66943 0.00131 0.00204 0.00261 0.00465 2.67408 R34 2.08037 -0.00024 -0.00055 -0.00062 -0.00118 2.07919 R35 2.91448 0.00209 -0.00096 0.00737 0.00624 2.92072 R36 2.07270 0.00029 -0.00121 0.00150 0.00029 2.07300 R37 2.87447 -0.00084 -0.00100 -0.00039 -0.00139 2.87308 R38 2.71588 -0.00103 -0.00020 0.00094 0.00069 2.71657 R39 2.07288 0.00045 0.00065 -0.00007 0.00058 2.07346 R40 2.68392 0.00208 -0.00092 0.00534 0.00442 2.68834 R41 2.08130 0.00028 0.00130 -0.00138 -0.00008 2.08121 R42 2.07776 -0.00196 -0.00023 -0.00228 -0.00251 2.07525 R43 1.83748 -0.00058 -0.00107 0.00051 -0.00056 1.83693 R44 1.83283 -0.00058 -0.00115 0.00073 -0.00043 1.83240 R45 1.83838 -0.00067 -0.00155 0.00040 -0.00115 1.83723 R46 1.83198 -0.00068 -0.00132 0.00068 -0.00064 1.83134 A1 1.86084 0.00228 -0.00813 0.01438 0.00620 1.86703 A2 1.94500 -0.00116 0.00309 -0.00699 -0.00389 1.94111 A3 1.90174 0.00099 0.00199 0.00194 0.00385 1.90560 A4 1.92947 -0.00178 -0.00035 -0.01258 -0.01291 1.91655 A5 1.91510 -0.00014 0.01060 -0.00056 0.00997 1.92507 A6 1.91093 -0.00010 -0.00684 0.00414 -0.00268 1.90825 A7 1.90960 0.00003 0.00008 -0.00332 -0.00329 1.90631 A8 1.92877 0.00119 -0.00478 0.00973 0.00497 1.93374 A9 1.87720 -0.00011 -0.00572 0.00869 0.00296 1.88016 A10 1.89962 -0.00048 -0.00029 0.00341 0.00316 1.90278 A11 1.90086 -0.00018 0.00090 -0.00323 -0.00230 1.89856 A12 1.94734 -0.00045 0.00969 -0.01537 -0.00567 1.94166 A13 1.94403 -0.00047 -0.00372 -0.00290 -0.00662 1.93741 A14 1.88047 0.00035 -0.00300 0.00826 0.00532 1.88579 A15 1.88774 0.00002 -0.00240 0.00439 0.00198 1.88972 A16 1.90926 -0.00088 -0.00417 0.00235 -0.00176 1.90750 A17 1.92088 0.00053 0.00400 -0.00326 0.00076 1.92164 A18 1.92100 0.00047 0.00928 -0.00880 0.00046 1.92145 A19 1.93271 0.00077 0.00321 0.00109 0.00429 1.93699 A20 1.90630 -0.00005 0.00082 -0.00200 -0.00117 1.90513 A21 1.90809 -0.00036 -0.00152 -0.00161 -0.00315 1.90493 A22 1.91665 -0.00069 -0.00403 -0.00263 -0.00666 1.90999 A23 1.87418 0.00004 -0.00367 0.01013 0.00646 1.88064 A24 1.92584 0.00030 0.00520 -0.00487 0.00034 1.92618 A25 1.97382 -0.00020 -0.00278 0.00464 0.00185 1.97567 A26 1.94791 0.00033 -0.00145 -0.00037 -0.00182 1.94609 A27 1.87911 -0.00003 -0.00037 0.00157 0.00119 1.88030 A28 1.85958 -0.00034 -0.00046 -0.00122 -0.00166 1.85793 A29 1.88745 0.00028 0.00270 -0.00189 0.00081 1.88825 A30 1.91500 -0.00004 0.00265 -0.00302 -0.00036 1.91464 A31 1.87363 -0.00108 -0.00661 0.00480 -0.00181 1.87183 A32 1.89227 -0.00011 -0.00252 0.00279 0.00026 1.89252 A33 1.89965 -0.00024 -0.00293 0.00303 0.00009 1.89974 A34 1.94885 0.00055 0.00432 -0.00474 -0.00038 1.94847 A35 1.95259 0.00076 0.00571 -0.00445 0.00129 1.95388 A36 1.89537 0.00006 0.00142 -0.00094 0.00051 1.89589 A37 2.02723 0.00648 0.02231 -0.00953 0.01278 2.04001 A38 1.84382 -0.00040 0.00056 -0.00265 -0.00209 1.84173 A39 1.88586 -0.00004 0.00240 -0.00676 -0.00436 1.88150 A40 1.82789 0.00074 0.00350 -0.00259 0.00090 1.82879 A41 1.95164 -0.00001 -0.00363 0.00772 0.00408 1.95572 A42 1.87733 0.00047 0.00515 -0.00547 -0.00031 1.87701 A43 1.90817 -0.00098 -0.00510 0.00449 -0.00060 1.90757 A44 1.89970 0.00085 0.00015 0.00025 0.00023 1.89993 A45 1.93035 0.00021 0.00358 -0.00196 0.00170 1.93205 A46 1.97366 -0.00005 0.00144 -0.00212 -0.00059 1.97307 A47 1.93235 0.00067 0.00711 -0.00812 -0.00104 1.93131 A48 1.81812 -0.00066 -0.00703 0.00745 0.00043 1.81855 A49 1.95506 0.00022 -0.00648 -0.00100 -0.00768 1.94738 A50 1.99246 0.00056 0.00593 -0.00620 -0.00017 1.99229 A51 1.86380 -0.00057 -0.00260 0.00371 0.00122 1.86502 A52 1.84791 -0.00067 -0.00454 0.00457 0.00004 1.84795 A53 1.87435 0.00022 0.00061 0.00698 0.00769 1.88204 A54 1.92782 0.00025 0.00699 -0.00756 -0.00060 1.92722 A55 1.92402 0.00059 0.00488 0.00777 0.01250 1.93653 A56 1.91121 -0.00024 0.00207 0.00002 0.00231 1.91352 A57 1.88961 0.00012 0.00001 -0.00275 -0.00283 1.88679 A58 1.92350 -0.00101 -0.01201 -0.00262 -0.01461 1.90889 A59 1.88393 -0.00006 -0.00413 0.00720 0.00305 1.88698 A60 1.93118 0.00064 0.00935 -0.00951 -0.00013 1.93105 A61 1.92751 -0.00379 -0.02094 -0.01412 -0.03510 1.89241 A62 1.87381 0.00498 0.01942 0.00619 0.02611 1.89992 A63 1.92077 0.00007 -0.00515 0.00486 -0.00018 1.92059 A64 1.91252 -0.00117 -0.00166 0.01299 0.01080 1.92332 A65 1.90600 0.00035 -0.00315 -0.00192 -0.00487 1.90113 A66 1.92313 -0.00042 0.01094 -0.00792 0.00308 1.92621 A67 1.98397 0.00207 0.00549 -0.00503 0.00090 1.98488 A68 1.92213 0.00083 -0.00480 0.01701 0.01171 1.93384 A69 1.88897 -0.00116 0.00115 -0.00312 -0.00193 1.88704 A70 1.87731 -0.00294 -0.01300 -0.00720 -0.02006 1.85725 A71 1.88149 0.00101 0.00768 -0.00227 0.00534 1.88683 A72 1.90873 0.00017 0.00368 0.00040 0.00415 1.91288 A73 1.88625 -0.00176 -0.00444 0.00250 -0.00194 1.88431 A74 1.90807 -0.00065 -0.00758 0.00175 -0.00581 1.90226 A75 1.89448 0.00158 -0.00004 0.01037 0.01032 1.90481 A76 1.94562 0.00087 0.00385 -0.00267 0.00124 1.94686 A77 1.93432 0.00081 0.00837 -0.00661 0.00175 1.93608 A78 1.89436 -0.00083 -0.00062 -0.00481 -0.00536 1.88901 A79 1.86473 -0.00004 0.00280 -0.00478 -0.00198 1.86275 A80 1.89673 0.00036 0.00545 -0.00615 -0.00070 1.89603 A81 1.83554 0.00005 0.00336 -0.00272 0.00064 1.83618 A82 1.98623 -0.00089 0.00526 0.00652 0.01155 1.99778 A83 1.87656 0.00025 0.00614 -0.00772 -0.00159 1.87497 D1 3.11865 -0.00095 -0.00460 0.00035 -0.00427 3.11438 D2 -1.07314 -0.00078 -0.00784 0.00850 0.00064 -1.07250 D3 1.05640 -0.00068 -0.00248 0.00108 -0.00141 1.05499 D4 1.01177 0.00046 -0.00082 0.01065 0.00983 1.02160 D5 3.10316 0.00062 -0.00405 0.01880 0.01473 3.11790 D6 -1.05048 0.00072 0.00131 0.01138 0.01269 -1.03779 D7 -1.09876 0.00066 0.00444 0.00864 0.01309 -1.08567 D8 0.99263 0.00083 0.00120 0.01679 0.01800 1.01063 D9 3.12217 0.00093 0.00656 0.00937 0.01595 3.13813 D10 2.77431 0.00385 0.17083 -0.04179 0.12912 2.90343 D11 -1.39208 0.00282 0.16942 -0.04861 0.12079 -1.27128 D12 0.71731 0.00146 0.16755 -0.05189 0.11559 0.83290 D13 -1.11520 -0.00017 0.00141 0.00143 0.00288 -1.11231 D14 3.10182 -0.00112 0.00982 -0.00391 0.00590 3.10772 D15 0.98996 0.00026 0.00132 0.00212 0.00343 0.99339 D16 -0.87565 -0.00016 0.00196 -0.01830 -0.01635 -0.89200 D17 -2.96969 0.00098 0.01110 -0.02473 -0.01362 -2.98330 D18 1.23742 0.00022 0.00306 -0.02125 -0.01821 1.21921 D19 -2.98485 -0.00134 0.00791 -0.03027 -0.02237 -3.00722 D20 1.20429 -0.00020 0.01705 -0.03670 -0.01963 1.18466 D21 -0.87179 -0.00096 0.00901 -0.03322 -0.02422 -0.89601 D22 1.17178 -0.00038 -0.00437 -0.01159 -0.01596 1.15581 D23 -0.92226 0.00075 0.00478 -0.01802 -0.01323 -0.93549 D24 -2.99834 -0.00000 -0.00326 -0.01455 -0.01782 -3.01616 D25 1.04262 0.00080 -0.01932 0.04414 0.02485 1.06748 D26 3.14001 0.00127 -0.02230 0.04817 0.02587 -3.11730 D27 -1.04512 0.00044 -0.01520 0.03678 0.02154 -1.02358 D28 0.83951 -0.00009 0.00396 0.00856 0.01252 0.85203 D29 -1.27333 0.00031 0.00639 0.01244 0.01884 -1.25449 D30 2.90106 0.00020 0.00045 0.02063 0.02107 2.92213 D31 2.91645 -0.00051 -0.00462 0.01852 0.01389 2.93034 D32 0.80361 -0.00010 -0.00219 0.02240 0.02022 0.82382 D33 -1.30519 -0.00022 -0.00813 0.03059 0.02245 -1.28274 D34 -1.25407 -0.00016 0.00674 0.00708 0.01381 -1.24026 D35 2.91627 0.00025 0.00917 0.01096 0.02013 2.93640 D36 0.80747 0.00013 0.00323 0.01915 0.02237 0.82984 D37 -2.71830 -0.00068 -0.02922 -0.02434 -0.05359 -2.77189 D38 1.44899 0.00019 -0.02055 -0.02722 -0.04774 1.40125 D39 -0.66359 -0.00020 -0.02871 -0.01914 -0.04785 -0.71144 D40 -3.00867 0.00034 -0.00344 0.00698 0.00355 -3.00512 D41 -0.91212 -0.00001 -0.00702 0.00840 0.00139 -0.91073 D42 1.19043 0.00013 -0.00486 0.00547 0.00062 1.19106 D43 -0.90196 0.00032 -0.00298 0.00346 0.00049 -0.90147 D44 1.19458 -0.00003 -0.00656 0.00489 -0.00167 1.19292 D45 -2.98604 0.00011 -0.00441 0.00196 -0.00244 -2.98848 D46 1.19243 0.00031 -0.00119 0.00214 0.00093 1.19336 D47 -2.99421 -0.00003 -0.00477 0.00356 -0.00122 -2.99543 D48 -0.89165 0.00010 -0.00261 0.00063 -0.00200 -0.89365 D49 -0.58659 -0.00020 0.01231 -0.05845 -0.04613 -0.63272 D50 -2.70918 -0.00068 0.01034 -0.05686 -0.04650 -2.75567 D51 1.51134 -0.00049 0.01420 -0.06471 -0.05054 1.46080 D52 -1.14069 -0.00011 -0.02885 0.02957 0.00071 -1.13998 D53 3.03460 -0.00009 -0.02885 0.03091 0.00206 3.03666 D54 0.97587 0.00003 -0.02751 0.02878 0.00125 0.97712 D55 2.99617 -0.00016 -0.02497 0.02796 0.00299 2.99917 D56 0.88828 -0.00014 -0.02497 0.02930 0.00434 0.89262 D57 -1.17045 -0.00002 -0.02363 0.02717 0.00353 -1.16692 D58 0.93858 -0.00008 -0.02922 0.03310 0.00388 0.94247 D59 -1.16931 -0.00006 -0.02922 0.03444 0.00523 -1.16408 D60 3.05515 0.00006 -0.02788 0.03231 0.00442 3.05957 D61 1.06150 0.00043 0.00067 -0.01046 -0.00978 1.05172 D62 -3.05924 0.00016 -0.00399 -0.00575 -0.00972 -3.06896 D63 -1.01991 0.00028 0.00032 -0.01020 -0.00987 -1.02978 D64 2.87266 -0.00016 0.05346 -0.02167 0.03180 2.90445 D65 -1.33877 -0.00065 0.04872 -0.01799 0.03077 -1.30801 D66 0.78970 0.00038 0.05796 -0.02583 0.03208 0.82179 D67 2.09500 0.00013 0.04002 0.06023 0.10038 2.19538 D68 -2.10392 -0.00044 0.03724 0.07164 0.10862 -1.99530 D69 -0.01068 0.00209 0.05965 0.06858 0.12836 0.11768 D70 -1.20374 0.00030 0.00326 0.01588 0.01916 -1.18458 D71 0.89623 -0.00001 -0.00332 0.01661 0.01332 0.90955 D72 3.03204 0.00026 0.00757 0.00571 0.01333 3.04537 D73 0.95991 0.00016 0.00185 0.01632 0.01819 0.97810 D74 3.05988 -0.00015 -0.00472 0.01705 0.01235 3.07223 D75 -1.08749 0.00012 0.00616 0.00615 0.01236 -1.07514 D76 2.94730 -0.00003 -0.00456 0.02432 0.01975 2.96705 D77 -1.23592 -0.00034 -0.01113 0.02505 0.01392 -1.22200 D78 0.89989 -0.00008 -0.00025 0.01415 0.01392 0.91381 D79 3.09743 0.00002 -0.00140 -0.00624 -0.00773 3.08969 D80 0.97792 -0.00034 0.00108 -0.00835 -0.00720 0.97072 D81 -1.05481 0.00007 0.00429 -0.01099 -0.00668 -1.06149 D82 -1.07277 0.00031 -0.00521 0.00344 -0.00165 -1.07442 D83 1.05150 -0.00036 -0.01064 0.00794 -0.00264 1.04886 D84 -3.13244 0.00001 -0.00576 0.00171 -0.00395 -3.13639 D85 -0.90365 -0.00005 -0.00381 -0.00015 -0.00391 -0.90756 D86 -3.02266 0.00099 0.00667 -0.00189 0.00475 -3.01791 D87 1.15353 0.00028 -0.00602 0.01134 0.00526 1.15879 D88 -3.08583 -0.00042 -0.00408 0.00506 0.00108 -3.08475 D89 1.07834 0.00062 0.00641 0.00333 0.00974 1.08808 D90 -1.02865 -0.00008 -0.00629 0.01655 0.01025 -1.01840 D91 1.13743 -0.00048 -0.01015 0.00807 -0.00203 1.13540 D92 -0.98158 0.00056 0.00034 0.00634 0.00664 -0.97495 D93 -3.08858 -0.00014 -0.01236 0.01956 0.00714 -3.08143 D94 1.13910 -0.00000 -0.02730 0.01170 -0.01557 1.12354 D95 -2.98522 0.00015 -0.03507 0.00978 -0.02538 -3.01060 D96 -0.96129 0.00016 -0.03341 0.01677 -0.01659 -0.97788 D97 2.95868 0.00243 0.01381 -0.02746 -0.01388 2.94480 D98 0.89799 -0.00066 0.00366 -0.03449 -0.03101 0.86698 D99 -1.21003 0.00035 -0.00679 -0.03160 -0.03844 -1.24847 D100 -1.21282 0.00185 0.01172 -0.02408 -0.01249 -1.22531 D101 3.00968 -0.00125 0.00157 -0.03112 -0.02962 2.98007 D102 0.90166 -0.00023 -0.00888 -0.02822 -0.03705 0.86461 D103 0.89800 0.00199 0.01350 -0.03278 -0.01943 0.87857 D104 -1.16269 -0.00111 0.00335 -0.03981 -0.03656 -1.19925 D105 3.01248 -0.00009 -0.00710 -0.03692 -0.04399 2.96849 D106 -0.89052 -0.00030 -0.02231 -0.00490 -0.02719 -0.91771 D107 -3.00985 -0.00023 -0.02204 -0.01290 -0.03484 -3.04469 D108 1.19103 0.00009 -0.01504 -0.01415 -0.02930 1.16173 D109 1.09996 0.00428 0.03696 0.05960 0.09640 1.19636 D110 -3.07539 0.00251 0.02049 0.05925 0.07962 -2.99577 D111 -0.98965 0.00250 0.02284 0.06780 0.09043 -0.89921 D112 -3.08939 0.00199 0.02215 0.05363 0.07580 -3.01360 D113 -0.98156 0.00022 0.00569 0.05327 0.05902 -0.92254 D114 1.10419 0.00022 0.00804 0.06182 0.06983 1.17401 D115 -0.99179 0.00143 0.02409 0.05451 0.07861 -0.91318 D116 1.11605 -0.00035 0.00763 0.05416 0.06183 1.17788 D117 -3.08139 -0.00035 0.00998 0.06271 0.07264 -3.00875 D118 -2.94002 -0.00029 -0.00967 0.04455 0.03476 -2.90526 D119 1.22254 0.00011 -0.00725 0.04522 0.03788 1.26041 D120 -0.84099 0.00056 -0.00222 0.04401 0.04170 -0.79929 D121 1.21035 -0.00058 0.00214 0.03137 0.03365 1.24400 D122 -0.91028 -0.00017 0.00456 0.03204 0.03677 -0.87351 D123 -2.97381 0.00028 0.00959 0.03083 0.04059 -2.93321 D124 -0.84617 0.00024 0.00077 0.03592 0.03660 -0.80957 D125 -2.96680 0.00065 0.00320 0.03659 0.03972 -2.92708 D126 1.25285 0.00110 0.00822 0.03538 0.04355 1.29640 D127 1.10400 -0.00030 -0.00080 -0.03929 -0.04030 1.06371 D128 -3.00849 0.00085 -0.00536 -0.03950 -0.04511 -3.05360 D129 -0.96969 0.00051 -0.00155 -0.04597 -0.04767 -1.01736 D130 3.13200 0.00091 -0.02618 0.00926 -0.01693 3.11508 D131 -1.05395 -0.00049 -0.03605 0.01142 -0.02458 -1.07853 D132 1.05813 -0.00040 -0.02825 -0.00106 -0.02935 1.02878 Item Value Threshold Converged? Maximum Force 0.006477 0.002500 NO RMS Force 0.001076 0.001667 YES Maximum Displacement 0.743875 0.010000 NO RMS Displacement 0.195504 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536064 0.000000 3 C 2.495579 1.525059 0.000000 4 C 2.869715 2.529599 1.544242 0.000000 5 C 2.350443 2.893117 2.538494 1.536319 0.000000 6 C 3.652875 4.281508 3.909051 2.555312 1.524526 7 O 1.397779 2.359415 3.700532 4.155056 3.576837 8 O 2.433610 1.419431 2.398259 3.764452 4.169789 9 O 3.739884 2.394360 1.432881 2.428968 3.778057 10 O 3.547346 3.027034 2.413615 1.416191 2.411167 11 O 1.408331 2.430788 2.883619 2.449355 1.425880 12 O 4.712551 5.161449 4.398578 2.958977 2.375717 13 C 5.328377 6.495631 7.780024 8.089931 7.065306 14 C 4.818102 6.093510 7.301625 7.344869 6.215926 15 C 3.505146 4.686449 5.929903 5.992455 5.003223 16 C 2.413732 3.697981 4.894062 5.173556 4.240384 17 C 3.432481 4.459355 5.707452 6.289238 5.492292 18 C 3.553913 4.414257 5.429992 6.202889 5.531374 19 O 5.764607 6.686734 8.103734 8.554405 7.713703 20 O 5.847991 7.027800 8.261940 8.193851 7.091743 21 O 3.589233 4.785667 5.816556 5.523207 4.431900 22 O 4.669919 5.834183 7.027713 7.472481 6.494005 23 O 4.805102 5.419759 6.467713 7.414971 6.876144 24 H 1.108122 2.169335 2.744903 3.213841 2.582674 25 H 2.143221 1.098423 2.147301 2.804739 3.270163 26 H 2.791686 2.141398 1.099304 2.181750 2.876418 27 H 3.806110 3.467277 2.171969 1.102675 2.146916 28 H 2.607991 3.293526 2.818608 2.147842 1.104290 29 H 3.839294 4.795412 4.669848 3.485392 2.143029 30 H 3.981649 4.414870 4.142614 2.756869 2.145965 31 H 2.567329 1.922642 3.223370 4.440993 4.645670 32 H 4.435592 3.209850 1.960816 2.745872 4.163804 33 H 3.942619 3.039045 2.348368 1.913252 3.202094 34 H 5.516040 5.967482 5.238761 3.738020 3.207922 35 H 6.285132 7.512260 8.744961 9.009845 7.902044 36 H 4.932461 6.350943 7.398609 7.305450 6.026175 37 H 3.844817 4.733855 6.114895 6.322987 5.550953 38 H 2.455944 3.946791 4.867530 4.942936 3.785078 39 H 3.789483 4.516668 5.907675 6.633571 6.027522 40 H 3.880427 4.932821 5.745136 6.344080 5.499522 41 H 2.855298 3.486608 4.432722 5.339679 4.866167 42 H 6.264878 7.114013 8.529697 9.109027 8.320304 43 H 6.664412 7.901257 9.111092 9.023377 7.852544 44 H 4.533025 5.655888 6.703798 6.355601 5.284879 45 H 5.169309 5.669207 6.545638 7.568072 7.114067 6 7 8 9 10 6 C 0.000000 7 O 4.652941 0.000000 8 O 5.625505 2.800959 0.000000 9 O 4.959974 4.746527 2.862252 0.000000 10 O 2.868235 4.564422 4.328690 2.705965 0.000000 11 O 2.364012 2.295974 3.669967 4.131549 2.939046 12 O 1.425250 5.868404 6.435437 5.316689 3.419515 13 C 7.693633 4.172479 6.534805 8.888617 8.518353 14 C 6.611017 3.759975 6.461156 8.447681 7.641993 15 C 5.516496 2.406173 5.174795 7.012140 6.202251 16 C 5.094821 1.434781 4.038920 6.066926 5.681117 17 C 6.496276 2.425052 4.302647 6.796467 6.911601 18 C 6.719314 3.044376 3.991065 6.520536 7.072162 19 O 8.422473 4.440254 6.577255 9.049113 8.840036 20 O 7.288442 4.753545 7.478072 9.325782 8.281761 21 O 4.593293 2.902386 5.617421 6.906804 5.568253 22 O 7.312762 3.689105 5.733383 8.178594 8.102394 23 O 8.113152 4.183515 4.685000 7.399581 8.261266 24 H 3.947424 2.063101 2.675847 4.092151 4.216155 25 H 4.419198 2.587241 2.086014 2.578855 2.750433 26 H 4.310698 4.041371 2.565172 2.084180 3.355021 27 H 2.845654 5.153395 4.543062 2.788294 2.075619 28 H 2.143515 3.884469 4.334230 4.159029 3.340689 29 H 1.099321 4.630763 6.078231 5.843112 3.845949 30 H 1.096073 4.834576 5.825522 4.982234 2.491396 31 H 6.032175 2.409116 0.971443 3.700670 4.869950 32 H 5.281565 5.547745 3.572144 0.970315 3.178301 33 H 3.825202 4.904479 4.148855 2.100591 0.974892 34 H 1.949609 6.590401 7.287400 6.058865 3.917943 35 H 8.450643 5.204009 7.541370 9.898201 9.486932 36 H 6.299732 4.122065 6.815581 8.649602 7.718958 37 H 6.143198 2.557502 5.087419 7.027148 6.374906 38 H 4.535327 2.083448 4.450350 6.180562 5.615628 39 H 7.084391 2.587290 4.171519 6.821716 7.112824 40 H 6.581672 3.610200 4.692638 6.957299 7.333734 41 H 6.190556 2.644564 2.980190 5.475972 6.246081 42 H 9.129702 4.968887 6.822472 9.445336 9.472774 43 H 7.993374 5.598141 8.318626 10.216394 9.162085 44 H 5.276271 3.770727 6.473699 7.733849 6.266003 45 H 8.411600 4.773275 4.830358 7.438112 8.521350 11 12 13 14 15 11 O 0.000000 12 O 3.596496 0.000000 13 C 5.786694 8.929792 0.000000 14 C 4.924188 7.899167 1.533107 0.000000 15 C 3.624158 6.865691 2.535550 1.532976 0.000000 16 C 2.960160 6.319221 2.925404 2.524087 1.530600 17 C 4.322750 7.630043 2.399112 2.879393 2.522916 18 C 4.650027 7.650548 3.680985 4.264941 3.896171 19 O 6.352257 9.724041 1.404666 2.397235 2.987448 20 O 5.779725 8.626322 2.481911 1.422858 2.359699 21 O 3.150299 5.978756 3.767859 2.410475 1.415064 22 O 5.338032 8.438937 1.415541 2.399388 2.866725 23 O 5.993912 9.028165 4.102174 5.072234 4.900905 24 H 2.060271 4.797088 5.390031 5.056604 3.974118 25 H 2.662254 5.412232 6.689327 6.164262 4.665238 26 H 3.352166 4.612789 7.882873 7.539280 6.288972 27 H 3.369931 2.682439 8.996526 8.261850 6.970691 28 H 2.077066 2.554819 7.095774 6.384153 5.327777 29 H 2.519558 2.096518 7.110669 5.957960 5.048593 30 H 2.653408 2.097748 7.965557 6.794373 5.607155 31 H 3.861476 6.989887 5.850279 5.870644 4.622830 32 H 4.765786 5.385086 9.649857 9.224927 7.824106 33 H 3.633850 4.274622 8.988946 8.213313 6.728596 34 H 4.296758 0.968292 9.508063 8.377401 7.384636 35 H 6.681897 9.639933 1.100142 2.180140 3.487063 36 H 4.879696 7.495711 2.130928 1.100748 2.143639 37 H 4.126354 7.526328 2.807016 2.146832 1.100261 38 H 2.707143 5.662628 3.393917 2.848265 2.152984 39 H 4.789220 8.271251 2.655063 3.273414 2.797625 40 H 4.770129 7.407133 3.900542 4.391854 4.220089 41 H 4.106605 7.061964 4.516857 4.869520 4.168451 42 H 6.996302 10.391315 1.924577 3.232889 3.826491 43 H 6.585954 9.287745 2.694192 1.961243 3.215031 44 H 4.046778 6.656925 3.931301 2.468565 1.915541 45 H 6.393933 9.205457 5.011421 5.943073 5.730897 16 17 18 19 20 16 C 0.000000 17 C 1.545576 0.000000 18 C 2.567339 1.520368 0.000000 19 O 3.523617 2.873008 4.205049 0.000000 20 O 3.731145 4.173080 5.624438 2.825342 0.000000 21 O 2.404572 3.758676 4.953555 4.294725 2.775878 22 O 2.456297 1.437549 2.369209 2.352399 3.683642 23 O 3.770673 2.381057 1.422610 4.342925 6.344596 24 H 2.614963 3.329973 3.029495 5.989889 6.251085 25 H 4.001006 4.889672 5.127579 6.731815 6.907261 26 H 5.062157 5.687919 5.131007 8.305013 8.629815 27 H 6.090584 7.156898 6.919284 9.535509 9.147184 28 H 4.348647 5.421087 5.207999 7.869392 7.407614 29 H 4.759532 6.180095 6.508924 7.954676 6.607953 30 H 5.405573 6.877654 7.266221 8.561276 7.298454 31 H 3.593677 3.708004 3.609921 5.755034 6.840338 32 H 6.805210 7.500030 7.081375 9.875199 10.151609 33 H 6.154949 7.264443 7.358122 9.195770 8.859847 34 H 6.997287 8.371144 8.489629 10.306906 8.984159 35 H 3.885088 3.292743 4.358637 2.067283 2.846382 36 H 2.778815 3.247075 4.392814 3.318707 2.080662 37 H 2.144902 2.808326 4.243228 2.702824 2.567350 38 H 1.096984 2.184527 2.773392 4.295902 4.111622 39 H 2.155814 1.097227 2.133631 2.545437 4.340690 40 H 2.905105 2.148082 1.101331 4.725882 5.809248 41 H 2.700497 2.147610 1.098175 4.934481 6.189914 42 H 4.093612 3.101391 4.188048 0.972060 3.739567 43 H 4.460984 4.735717 6.122143 3.141814 0.969665 44 H 3.225593 4.420428 5.728512 4.350069 2.298389 45 H 4.482483 3.221821 1.946485 5.306840 7.252770 21 22 23 24 25 21 O 0.000000 22 O 4.119715 0.000000 23 O 6.114226 2.851211 0.000000 24 H 4.197182 4.488549 4.322733 0.000000 25 H 4.634761 6.240604 6.093595 3.061616 0.000000 26 H 6.298712 6.964449 6.121656 2.586051 3.044426 27 H 6.467816 8.303848 8.119382 3.921853 3.834944 28 H 4.920964 6.352035 6.547009 2.345376 3.948884 29 H 4.055160 6.807749 7.928591 4.051639 4.969111 30 H 4.557656 7.734436 8.633426 4.528645 4.277839 31 H 5.238328 5.140086 4.199267 2.931575 2.289772 32 H 7.693675 8.862014 7.942637 4.612429 3.522079 33 H 6.223563 8.539193 8.444160 4.614721 2.670689 34 H 6.363580 9.119858 9.883336 5.679067 6.101849 35 H 4.568539 1.994459 4.635578 6.246660 7.750328 36 H 2.609339 2.626267 5.325167 5.009657 6.538630 37 H 2.076214 3.293974 5.046157 4.469922 4.533897 38 H 2.571134 2.783552 4.129056 2.354264 4.402699 39 H 4.119268 2.080546 2.502492 3.893639 4.792165 40 H 5.128243 2.522453 2.094653 3.144759 5.728149 41 H 5.054563 3.317492 2.084691 2.288630 4.299371 42 H 5.183652 2.491048 4.006511 6.381683 7.237491 43 H 3.611649 3.974438 6.755484 6.973396 7.833039 44 H 0.972222 4.578265 6.801364 5.167188 5.396439 45 H 6.869941 3.701221 0.969103 4.537918 6.452976 26 27 28 29 30 26 H 0.000000 27 H 2.431936 0.000000 28 H 2.716346 2.388340 0.000000 29 H 4.981167 3.838152 2.497404 0.000000 30 H 4.777200 3.186459 3.047775 1.783137 0.000000 31 H 3.464256 5.319679 4.868683 6.362821 6.173889 32 H 2.216902 2.713632 4.387320 6.216999 5.392077 33 H 3.348016 2.437224 4.025786 4.804027 3.455760 34 H 5.530867 3.458163 3.489540 2.431365 2.265205 35 H 8.784408 9.873193 7.853451 7.775863 8.775176 36 H 7.545001 8.129123 6.069180 5.522168 6.609732 37 H 6.575071 7.367355 5.988844 5.810191 6.091236 38 H 4.908252 5.739021 3.708378 4.074810 5.025526 39 H 5.993246 7.567952 6.087653 6.865815 7.337667 40 H 5.328320 6.951323 5.003709 6.265021 7.257726 41 H 4.104146 6.035882 4.561112 6.150554 6.723433 42 H 8.645484 10.066522 8.395790 8.688211 9.323879 43 H 9.422173 9.943340 8.094804 7.233385 8.055212 44 H 7.235457 7.299632 5.819953 4.684453 5.124919 45 H 6.053588 8.170529 6.671391 8.284176 9.003068 31 32 33 34 35 31 H 0.000000 32 H 4.480084 0.000000 33 H 4.741123 2.592795 0.000000 34 H 7.809637 6.125911 4.778194 0.000000 35 H 6.879939 10.630192 9.997369 10.191069 0.000000 36 H 6.347984 9.355373 8.378768 7.950554 2.422287 37 H 4.397351 7.905716 6.777048 8.042708 3.834585 38 H 4.215956 6.816242 6.206118 6.344783 4.160536 39 H 3.390655 7.590068 7.350175 9.006805 3.627051 40 H 4.469084 7.431281 7.720014 8.236715 4.387344 41 H 2.750759 6.013570 6.456036 7.942286 5.305255 42 H 5.980278 10.245106 9.778140 11.022400 2.299399 43 H 7.679836 11.022497 9.768668 9.621191 2.664868 44 H 6.034869 8.542688 6.919148 6.937487 4.624284 45 H 4.497718 7.879756 8.664477 10.098267 5.482933 36 37 38 39 40 36 H 0.000000 37 H 3.045044 0.000000 38 H 2.659772 3.045402 0.000000 39 H 3.921799 2.635717 3.068782 0.000000 40 H 4.243217 4.798817 2.690770 3.036753 0.000000 41 H 5.020652 4.450471 2.903210 2.551917 1.782054 42 H 4.032019 3.549012 4.845210 2.684593 4.741259 43 H 2.308644 3.489536 4.728474 4.963964 6.203498 44 H 2.751821 2.325276 3.445304 4.685389 5.911636 45 H 6.102934 5.923839 4.703651 3.407310 2.343516 41 42 43 44 45 41 H 0.000000 42 H 4.997179 0.000000 43 H 6.799115 3.932628 0.000000 44 H 5.915560 5.299064 3.108244 0.000000 45 H 2.315201 4.941152 7.652786 7.609814 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983889 0.460220 0.024161 2 6 0 -1.897117 1.356649 -0.825500 3 6 0 -3.287631 1.393135 -0.200245 4 6 0 -3.810261 -0.034452 0.070931 5 6 0 -2.753508 -0.877788 0.800542 6 6 0 -3.139883 -2.347175 0.926223 7 8 0 0.262381 0.431365 -0.608109 8 8 0 -1.384980 2.678793 -0.892092 9 8 0 -4.169155 2.053886 -1.116472 10 8 0 -4.137103 -0.651521 -1.161139 11 8 0 -1.499993 -0.846502 0.121679 12 8 0 -4.289133 -2.411543 1.766710 13 6 0 4.269969 -0.412134 0.190217 14 6 0 3.359716 -1.623725 -0.041958 15 6 0 2.019598 -1.211490 -0.661765 16 6 0 1.362370 -0.092420 0.149695 17 6 0 2.376453 1.044667 0.409456 18 6 0 1.863551 2.117011 1.357363 19 8 0 4.669110 0.112988 -1.049952 20 8 0 3.907363 -2.604399 -0.915392 21 8 0 1.152989 -2.329209 -0.707568 22 8 0 3.583452 0.528325 0.995194 23 8 0 2.735785 3.237125 1.265868 24 1 0 -0.889935 0.894288 1.039391 25 1 0 -1.970572 0.907365 -1.825140 26 1 0 -3.227785 1.958626 0.740556 27 1 0 -4.700431 0.023383 0.719117 28 1 0 -2.636465 -0.463930 1.817636 29 1 0 -2.290139 -2.894271 1.358806 30 1 0 -3.341047 -2.747217 -0.074214 31 1 0 -0.514322 2.599328 -1.315579 32 1 0 -4.933306 2.376177 -0.612773 33 1 0 -4.502845 0.066622 -1.709699 34 1 0 -4.666228 -3.298976 1.678102 35 1 0 5.146394 -0.693967 0.792514 36 1 0 3.153359 -2.062027 0.946452 37 1 0 2.214532 -0.830062 -1.675219 38 1 0 1.001431 -0.506321 1.099318 39 1 0 2.608212 1.521280 -0.551291 40 1 0 1.835972 1.708286 2.379671 41 1 0 0.840099 2.392251 1.069654 42 1 0 5.202353 0.903358 -0.860562 43 1 0 4.699454 -2.980403 -0.501310 44 1 0 1.660928 -3.027563 -1.154240 45 1 0 2.388402 3.924331 1.854284 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3927192 0.1451990 0.1203855 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2293.9269645622 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.86204709 A.U. after 12 cycles Convg = 0.4853D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002148782 RMS 0.000482833 Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.71D-01 RLast= 4.52D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00238 0.00283 0.00428 0.00477 0.00510 Eigenvalues --- 0.00535 0.00792 0.01051 0.01286 0.01306 Eigenvalues --- 0.01319 0.01331 0.01339 0.01351 0.01375 Eigenvalues --- 0.01390 0.01416 0.02079 0.02830 0.02968 Eigenvalues --- 0.03133 0.03238 0.04261 0.04363 0.04507 Eigenvalues --- 0.04694 0.04730 0.04739 0.04845 0.04903 Eigenvalues --- 0.05177 0.05337 0.05370 0.05436 0.05547 Eigenvalues --- 0.05621 0.05748 0.06018 0.06039 0.06078 Eigenvalues --- 0.06448 0.06609 0.06627 0.06833 0.07048 Eigenvalues --- 0.07055 0.07284 0.07345 0.07909 0.08166 Eigenvalues --- 0.09003 0.09186 0.10631 0.10902 0.11022 Eigenvalues --- 0.11586 0.11798 0.12343 0.13564 0.13718 Eigenvalues --- 0.14108 0.15578 0.15863 0.15994 0.16000 Eigenvalues --- 0.16007 0.16018 0.16033 0.16109 0.16303 Eigenvalues --- 0.16344 0.17146 0.17429 0.17902 0.18436 Eigenvalues --- 0.19181 0.19444 0.19861 0.20115 0.20648 Eigenvalues --- 0.22026 0.22914 0.25272 0.25861 0.26570 Eigenvalues --- 0.26665 0.26928 0.27393 0.27490 0.27554 Eigenvalues --- 0.27837 0.31159 0.32175 0.34091 0.34148 Eigenvalues --- 0.34258 0.34267 0.34329 0.34373 0.34396 Eigenvalues --- 0.34438 0.34544 0.34581 0.34613 0.34736 Eigenvalues --- 0.35401 0.36620 0.37645 0.37988 0.38286 Eigenvalues --- 0.38845 0.40195 0.41169 0.41232 0.41289 Eigenvalues --- 0.41461 0.41647 0.41768 0.42037 0.42401 Eigenvalues --- 0.45245 0.51031 0.51234 0.51267 0.51286 Eigenvalues --- 0.51315 0.51343 0.51364 0.518511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.492 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.44893 0.34169 0.05709 -0.03741 0.18969 Cosine: 0.514 > 0.500 Length: 1.105 GDIIS step was calculated using 5 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.02784056 RMS(Int)= 0.00018304 Iteration 2 RMS(Cart)= 0.00035103 RMS(Int)= 0.00005874 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005874 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90274 -0.00215 -0.00183 0.00046 -0.00136 2.90138 R2 2.64142 -0.00084 -0.00126 0.00070 -0.00056 2.64086 R3 2.66136 0.00018 -0.00044 -0.00032 -0.00077 2.66059 R4 2.09405 0.00002 0.00035 0.00006 0.00041 2.09446 R5 2.88194 -0.00059 -0.00049 0.00039 -0.00009 2.88185 R6 2.68234 -0.00016 -0.00135 0.00091 -0.00044 2.68189 R7 2.07572 0.00008 0.00041 -0.00038 0.00003 2.07575 R8 2.91819 -0.00018 0.00023 -0.00038 -0.00015 2.91804 R9 2.70775 -0.00017 0.00006 -0.00023 -0.00017 2.70758 R10 2.07738 0.00042 0.00010 0.00062 0.00072 2.07811 R11 2.90322 -0.00060 -0.00060 -0.00122 -0.00183 2.90139 R12 2.67621 0.00091 -0.00027 0.00158 0.00131 2.67752 R13 2.08375 0.00022 0.00064 -0.00013 0.00050 2.08426 R14 2.88094 -0.00060 0.00010 -0.00126 -0.00116 2.87977 R15 2.69452 -0.00051 -0.00034 -0.00124 -0.00158 2.69295 R16 2.08681 0.00038 0.00050 0.00036 0.00087 2.08767 R17 2.69333 0.00037 -0.00050 0.00091 0.00041 2.69375 R18 2.07742 0.00016 0.00038 -0.00004 0.00033 2.07775 R19 2.07128 0.00005 0.00009 0.00004 0.00013 2.07141 R20 2.71134 -0.00068 0.00045 0.00034 0.00080 2.71214 R21 1.83576 -0.00029 -0.00010 -0.00040 -0.00050 1.83526 R22 1.83363 -0.00033 -0.00033 -0.00023 -0.00056 1.83306 R23 1.84228 -0.00011 -0.00035 0.00020 -0.00015 1.84213 R24 1.82981 -0.00036 -0.00025 -0.00031 -0.00056 1.82924 R25 2.89715 -0.00042 0.00037 -0.00078 -0.00050 2.89665 R26 2.65443 0.00007 -0.00046 0.00017 -0.00029 2.65415 R27 2.67498 -0.00110 -0.00107 -0.00059 -0.00169 2.67330 R28 2.07897 0.00031 0.00057 0.00012 0.00069 2.07965 R29 2.89690 -0.00117 -0.00007 -0.00143 -0.00153 2.89537 R30 2.68881 0.00048 -0.00097 0.00147 0.00050 2.68932 R31 2.08011 0.00010 0.00041 -0.00001 0.00040 2.08051 R32 2.89241 -0.00034 0.00053 -0.00112 -0.00056 2.89186 R33 2.67408 0.00059 -0.00072 0.00117 0.00045 2.67454 R34 2.07919 -0.00010 0.00027 -0.00043 -0.00016 2.07903 R35 2.92072 -0.00075 -0.00168 -0.00037 -0.00196 2.91876 R36 2.07300 -0.00002 -0.00038 0.00025 -0.00013 2.07287 R37 2.87308 -0.00069 -0.00020 -0.00113 -0.00133 2.87175 R38 2.71657 -0.00049 -0.00006 -0.00100 -0.00104 2.71554 R39 2.07346 0.00009 -0.00009 0.00037 0.00027 2.07373 R40 2.68834 0.00025 -0.00158 0.00163 0.00005 2.68839 R41 2.08121 0.00019 0.00036 0.00011 0.00047 2.08168 R42 2.07525 0.00077 0.00094 -0.00050 0.00044 2.07569 R43 1.83693 -0.00030 -0.00022 -0.00025 -0.00047 1.83646 R44 1.83240 -0.00033 -0.00036 -0.00015 -0.00051 1.83189 R45 1.83723 -0.00024 -0.00029 -0.00009 -0.00037 1.83686 R46 1.83134 -0.00025 -0.00039 -0.00006 -0.00045 1.83089 A1 1.86703 -0.00131 -0.00743 0.00490 -0.00252 1.86451 A2 1.94111 0.00049 0.00449 -0.00346 0.00106 1.94217 A3 1.90560 -0.00033 -0.00262 0.00307 0.00045 1.90605 A4 1.91655 0.00052 0.00486 -0.00373 0.00111 1.91766 A5 1.92507 0.00078 0.00153 0.00053 0.00209 1.92716 A6 1.90825 -0.00016 -0.00094 -0.00117 -0.00213 1.90612 A7 1.90631 0.00002 0.00123 0.00169 0.00294 1.90925 A8 1.93374 -0.00090 -0.00567 0.00163 -0.00404 1.92970 A9 1.88016 -0.00034 -0.00232 -0.00129 -0.00361 1.87654 A10 1.90278 0.00009 -0.00156 -0.00047 -0.00200 1.90078 A11 1.89856 0.00018 0.00171 -0.00046 0.00126 1.89982 A12 1.94166 0.00095 0.00664 -0.00108 0.00556 1.94723 A13 1.93741 0.00004 0.00081 0.00159 0.00240 1.93982 A14 1.88579 -0.00018 -0.00285 -0.00115 -0.00397 1.88181 A15 1.88972 -0.00012 -0.00157 0.00108 -0.00050 1.88922 A16 1.90750 -0.00011 -0.00049 -0.00384 -0.00433 1.90316 A17 1.92164 -0.00009 0.00079 0.00075 0.00155 1.92319 A18 1.92145 0.00048 0.00325 0.00161 0.00487 1.92632 A19 1.93699 -0.00021 -0.00011 0.00256 0.00247 1.93946 A20 1.90513 0.00030 0.00126 0.00026 0.00151 1.90664 A21 1.90493 -0.00008 0.00027 -0.00181 -0.00153 1.90340 A22 1.90999 -0.00001 -0.00002 0.00131 0.00127 1.91127 A23 1.88064 -0.00010 -0.00298 -0.00068 -0.00366 1.87699 A24 1.92618 0.00010 0.00155 -0.00168 -0.00012 1.92605 A25 1.97567 -0.00013 -0.00155 -0.00008 -0.00164 1.97403 A26 1.94609 -0.00006 -0.00004 0.00001 -0.00002 1.94607 A27 1.88030 -0.00008 -0.00103 0.00103 0.00001 1.88032 A28 1.85793 -0.00006 0.00074 -0.00137 -0.00063 1.85729 A29 1.88825 0.00020 0.00052 0.00070 0.00122 1.88947 A30 1.91464 0.00015 0.00149 -0.00031 0.00118 1.91582 A31 1.87183 -0.00075 -0.00258 0.00031 -0.00227 1.86955 A32 1.89252 -0.00007 -0.00067 -0.00048 -0.00115 1.89137 A33 1.89974 -0.00022 -0.00094 -0.00080 -0.00174 1.89800 A34 1.94847 0.00042 0.00245 -0.00050 0.00196 1.95043 A35 1.95388 0.00054 0.00100 0.00150 0.00252 1.95640 A36 1.89589 0.00003 0.00054 -0.00010 0.00044 1.89633 A37 2.04001 -0.00056 0.00492 -0.00159 0.00333 2.04334 A38 1.84173 0.00072 0.00118 0.00074 0.00192 1.84365 A39 1.88150 0.00018 0.00178 -0.00038 0.00140 1.88290 A40 1.82879 0.00055 0.00151 0.00116 0.00267 1.83147 A41 1.95572 -0.00032 -0.00249 0.00081 -0.00167 1.95406 A42 1.87701 0.00045 0.00197 0.00037 0.00234 1.87935 A43 1.90757 -0.00074 -0.00192 -0.00083 -0.00274 1.90483 A44 1.89993 0.00047 -0.00006 0.00140 0.00140 1.90132 A45 1.93205 0.00014 0.00094 0.00026 0.00117 1.93322 A46 1.97307 -0.00004 0.00093 -0.00146 -0.00056 1.97251 A47 1.93131 0.00062 0.00261 0.00161 0.00422 1.93553 A48 1.81855 -0.00042 -0.00246 -0.00093 -0.00340 1.81515 A49 1.94738 -0.00035 0.00050 -0.00131 -0.00073 1.94666 A50 1.99229 0.00037 0.00264 -0.00074 0.00190 1.99419 A51 1.86502 -0.00004 -0.00149 -0.00005 -0.00155 1.86347 A52 1.84795 -0.00022 -0.00227 0.00067 -0.00162 1.84633 A53 1.88204 0.00003 -0.00211 0.00086 -0.00128 1.88076 A54 1.92722 0.00021 0.00252 0.00067 0.00321 1.93043 A55 1.93653 0.00006 -0.00252 0.00044 -0.00198 1.93454 A56 1.91352 0.00016 0.00003 -0.00031 -0.00040 1.91312 A57 1.88679 -0.00011 0.00101 -0.00039 0.00065 1.88744 A58 1.90889 -0.00035 0.00054 -0.00137 -0.00087 1.90803 A59 1.88698 -0.00016 -0.00237 0.00039 -0.00199 1.88499 A60 1.93105 0.00040 0.00329 0.00130 0.00463 1.93568 A61 1.89241 0.00165 0.00298 0.00219 0.00518 1.89759 A62 1.89992 -0.00168 -0.00078 -0.00147 -0.00239 1.89753 A63 1.92059 -0.00040 -0.00247 0.00062 -0.00130 1.91929 A64 1.92332 -0.00010 -0.00425 0.00029 -0.00388 1.91944 A65 1.90113 -0.00047 0.00057 -0.00202 -0.00135 1.89978 A66 1.92621 0.00100 0.00329 0.00045 0.00377 1.92998 A67 1.98488 -0.00008 0.00244 -0.00104 0.00127 1.98614 A68 1.93384 -0.00016 -0.00494 0.00128 -0.00343 1.93041 A69 1.88704 0.00011 0.00109 -0.00094 0.00018 1.88723 A70 1.85725 0.00038 0.00198 -0.00067 0.00120 1.85845 A71 1.88683 -0.00039 0.00001 0.00077 0.00085 1.88768 A72 1.91288 0.00014 -0.00063 0.00068 -0.00001 1.91287 A73 1.88431 -0.00053 -0.00133 -0.00082 -0.00214 1.88218 A74 1.90226 -0.00029 -0.00160 -0.00116 -0.00276 1.89951 A75 1.90481 -0.00048 -0.00296 0.00194 -0.00103 1.90378 A76 1.94686 0.00030 0.00039 0.00042 0.00086 1.94772 A77 1.93608 0.00039 0.00293 -0.00007 0.00286 1.93894 A78 1.88901 0.00057 0.00229 -0.00026 0.00203 1.89103 A79 1.86275 0.00030 0.00170 0.00001 0.00171 1.86446 A80 1.89603 0.00041 0.00194 0.00027 0.00220 1.89823 A81 1.83618 0.00015 0.00095 -0.00018 0.00078 1.83696 A82 1.99778 -0.00010 -0.00157 -0.00024 -0.00169 1.99609 A83 1.87497 0.00074 0.00276 0.00033 0.00309 1.87806 D1 3.11438 0.00005 -0.00222 -0.00293 -0.00512 3.10926 D2 -1.07250 -0.00039 -0.00685 -0.00141 -0.00824 -1.08074 D3 1.05499 0.00002 -0.00362 -0.00258 -0.00619 1.04881 D4 1.02160 -0.00005 -0.00605 0.00054 -0.00551 1.01609 D5 3.11790 -0.00049 -0.01068 0.00206 -0.00863 3.10927 D6 -1.03779 -0.00008 -0.00745 0.00089 -0.00657 -1.04437 D7 -1.08567 0.00005 -0.00599 0.00217 -0.00383 -1.08950 D8 1.01063 -0.00039 -0.01062 0.00369 -0.00694 1.00369 D9 3.13813 0.00002 -0.00739 0.00252 -0.00489 3.13323 D10 2.90343 -0.00171 0.00500 -0.00784 -0.00283 2.90059 D11 -1.27128 -0.00160 0.00875 -0.01120 -0.00244 -1.27372 D12 0.83290 -0.00098 0.01168 -0.01471 -0.00304 0.82987 D13 -1.11231 0.00004 0.00246 -0.00497 -0.00252 -1.11484 D14 3.10772 0.00102 0.00577 -0.00654 -0.00076 3.10696 D15 0.99339 -0.00016 0.00142 -0.00411 -0.00269 0.99070 D16 -0.89200 0.00002 0.00700 0.00543 0.01242 -0.87958 D17 -2.98330 0.00024 0.00889 0.00991 0.01879 -2.96451 D18 1.21921 -0.00015 0.00748 0.00803 0.01550 1.23471 D19 -3.00722 0.00105 0.01412 0.00269 0.01680 -2.99042 D20 1.18466 0.00128 0.01601 0.00717 0.02318 1.20784 D21 -0.89601 0.00088 0.01460 0.00529 0.01988 -0.87613 D22 1.15581 -0.00028 0.00589 0.00457 0.01046 1.16627 D23 -0.93549 -0.00005 0.00778 0.00906 0.01683 -0.91866 D24 -3.01616 -0.00045 0.00636 0.00718 0.01354 -3.00263 D25 1.06748 -0.00017 -0.01988 0.01911 -0.00074 1.06674 D26 -3.11730 -0.00065 -0.02280 0.02191 -0.00088 -3.11819 D27 -1.02358 0.00022 -0.01749 0.02037 0.00285 -1.02073 D28 0.85203 0.00012 -0.00130 -0.00938 -0.01069 0.84134 D29 -1.25449 0.00007 -0.00203 -0.01280 -0.01483 -1.26932 D30 2.92213 -0.00018 -0.00486 -0.00980 -0.01466 2.90747 D31 2.93034 -0.00016 -0.00459 -0.01226 -0.01687 2.91348 D32 0.82382 -0.00020 -0.00532 -0.01568 -0.02101 0.80282 D33 -1.28274 -0.00046 -0.00816 -0.01268 -0.02084 -1.30358 D34 -1.24026 0.00031 -0.00038 -0.01224 -0.01264 -1.25290 D35 2.93640 0.00026 -0.00111 -0.01566 -0.01678 2.91962 D36 0.82984 0.00001 -0.00395 -0.01266 -0.01661 0.81323 D37 -2.77189 -0.00003 0.00281 -0.00156 0.00127 -2.77062 D38 1.40125 0.00010 0.00382 -0.00053 0.00328 1.40453 D39 -0.71144 -0.00002 0.00109 -0.00002 0.00107 -0.71037 D40 -3.00512 -0.00012 -0.00405 0.00802 0.00397 -3.00115 D41 -0.91073 -0.00032 -0.00420 0.00620 0.00199 -0.90874 D42 1.19106 -0.00023 -0.00306 0.00650 0.00344 1.19449 D43 -0.90147 0.00011 -0.00257 0.01083 0.00826 -0.89321 D44 1.19292 -0.00009 -0.00272 0.00900 0.00628 1.19919 D45 -2.98848 0.00000 -0.00158 0.00930 0.00773 -2.98075 D46 1.19336 0.00017 -0.00248 0.00915 0.00667 1.20004 D47 -2.99543 -0.00004 -0.00264 0.00733 0.00469 -2.99074 D48 -0.89365 0.00006 -0.00149 0.00763 0.00614 -0.88751 D49 -0.63272 -0.00011 0.01435 -0.01230 0.00206 -0.63066 D50 -2.75567 -0.00003 0.01370 -0.01644 -0.00274 -2.75841 D51 1.46080 0.00004 0.01644 -0.01540 0.00104 1.46184 D52 -1.13998 -0.00012 -0.00408 -0.01180 -0.01587 -1.15585 D53 3.03666 -0.00015 -0.00516 -0.01111 -0.01627 3.02039 D54 0.97712 -0.00003 -0.00490 -0.01028 -0.01518 0.96195 D55 2.99917 0.00008 -0.00357 -0.01080 -0.01437 2.98479 D56 0.89262 0.00004 -0.00465 -0.01012 -0.01477 0.87785 D57 -1.16692 0.00016 -0.00439 -0.00928 -0.01368 -1.18059 D58 0.94247 -0.00017 -0.00597 -0.01008 -0.01605 0.92642 D59 -1.16408 -0.00020 -0.00705 -0.00939 -0.01644 -1.18052 D60 3.05957 -0.00008 -0.00679 -0.00856 -0.01535 3.04422 D61 1.05172 -0.00010 0.00177 0.00224 0.00403 1.05575 D62 -3.06896 -0.00034 0.00032 0.00122 0.00155 -3.06741 D63 -1.02978 -0.00006 0.00211 0.00114 0.00325 -1.02653 D64 2.90445 -0.00022 0.01372 -0.02094 -0.00723 2.89723 D65 -1.30801 -0.00053 0.01267 -0.02162 -0.00893 -1.31693 D66 0.82179 0.00021 0.01594 -0.02103 -0.00510 0.81668 D67 2.19538 -0.00069 -0.00796 -0.01536 -0.02366 2.17172 D68 -1.99530 -0.00081 -0.01235 -0.01459 -0.02671 -2.02201 D69 0.11768 -0.00089 -0.00991 -0.01459 -0.02438 0.09330 D70 -1.18458 0.00016 -0.00462 0.00266 -0.00198 -1.18656 D71 0.90955 -0.00013 -0.00532 0.00203 -0.00329 0.90627 D72 3.04537 0.00035 -0.00147 0.00237 0.00090 3.04626 D73 0.97810 -0.00006 -0.00473 0.00122 -0.00354 0.97456 D74 3.07223 -0.00035 -0.00544 0.00059 -0.00485 3.06739 D75 -1.07514 0.00013 -0.00158 0.00093 -0.00067 -1.07580 D76 2.96705 -0.00021 -0.00721 0.00103 -0.00619 2.96086 D77 -1.22200 -0.00050 -0.00791 0.00040 -0.00750 -1.22950 D78 0.91381 -0.00003 -0.00406 0.00074 -0.00332 0.91049 D79 3.08969 -0.00003 0.00165 -0.00259 -0.00091 3.08878 D80 0.97072 -0.00008 0.00247 -0.00281 -0.00037 0.97035 D81 -1.06149 0.00006 0.00324 -0.00178 0.00147 -1.06002 D82 -1.07442 0.00010 -0.00007 0.00121 0.00109 -1.07333 D83 1.04886 -0.00054 -0.00193 0.00018 -0.00179 1.04707 D84 -3.13639 -0.00007 0.00016 0.00074 0.00086 -3.13553 D85 -0.90756 -0.00002 -0.00118 -0.00120 -0.00243 -0.90998 D86 -3.01791 0.00027 -0.00023 0.00043 0.00019 -3.01772 D87 1.15879 -0.00024 -0.00488 -0.00072 -0.00560 1.15319 D88 -3.08475 -0.00011 -0.00328 0.00007 -0.00323 -3.08798 D89 1.08808 0.00018 -0.00233 0.00171 -0.00061 1.08747 D90 -1.01840 -0.00034 -0.00698 0.00056 -0.00640 -1.02481 D91 1.13540 -0.00025 -0.00399 -0.00148 -0.00549 1.12991 D92 -0.97495 0.00004 -0.00304 0.00016 -0.00287 -0.97782 D93 -3.08143 -0.00048 -0.00769 -0.00100 -0.00866 -3.09010 D94 1.12354 0.00040 -0.00861 0.01568 0.00702 1.13056 D95 -3.01060 0.00003 -0.00795 0.01404 0.00613 -3.00446 D96 -0.97788 0.00004 -0.01044 0.01576 0.00533 -0.97255 D97 2.94480 -0.00056 0.00953 -0.00039 0.00927 2.95407 D98 0.86698 0.00053 0.01131 -0.00009 0.01133 0.87831 D99 -1.24847 -0.00035 0.00953 0.00046 0.00996 -1.23851 D100 -1.22531 -0.00055 0.00824 -0.00140 0.00695 -1.21836 D101 2.98007 0.00054 0.01002 -0.00110 0.00900 2.98906 D102 0.86461 -0.00034 0.00824 -0.00055 0.00763 0.87224 D103 0.87857 -0.00037 0.01117 -0.00040 0.01084 0.88941 D104 -1.19925 0.00072 0.01295 -0.00010 0.01289 -1.18635 D105 2.96849 -0.00016 0.01117 0.00045 0.01152 2.98001 D106 -0.91771 -0.00013 -0.00285 0.00099 -0.00183 -0.91953 D107 -3.04469 -0.00008 -0.00007 0.00152 0.00143 -3.04326 D108 1.16173 0.00009 0.00051 0.00111 0.00160 1.16333 D109 1.19636 -0.00153 -0.01726 0.00104 -0.01629 1.18007 D110 -2.99577 -0.00121 -0.01664 0.00037 -0.01635 -3.01212 D111 -0.89921 -0.00107 -0.01965 0.00138 -0.01830 -0.91751 D112 -3.01360 -0.00059 -0.01668 0.00297 -0.01372 -3.02732 D113 -0.92254 -0.00027 -0.01605 0.00231 -0.01378 -0.93632 D114 1.17401 -0.00012 -0.01906 0.00332 -0.01573 1.15829 D115 -0.91318 -0.00058 -0.01653 0.00093 -0.01550 -0.92867 D116 1.17788 -0.00026 -0.01590 0.00027 -0.01556 1.16232 D117 -3.00875 -0.00012 -0.01891 0.00127 -0.01750 -3.02626 D118 -2.90526 -0.00017 -0.03103 0.00347 -0.02750 -2.93276 D119 1.26041 -0.00004 -0.02988 0.00414 -0.02565 1.23476 D120 -0.79929 -0.00029 -0.03000 0.00402 -0.02592 -0.82521 D121 1.24400 -0.00019 -0.02772 0.00298 -0.02482 1.21918 D122 -0.87351 -0.00006 -0.02657 0.00366 -0.02297 -0.89648 D123 -2.93321 -0.00031 -0.02669 0.00353 -0.02324 -2.95645 D124 -0.80957 -0.00036 -0.02801 0.00215 -0.02587 -0.83544 D125 -2.92708 -0.00023 -0.02686 0.00283 -0.02402 -2.95110 D126 1.29640 -0.00047 -0.02698 0.00270 -0.02428 1.27212 D127 1.06371 -0.00007 0.01100 -0.00358 0.00756 1.07127 D128 -3.05360 -0.00002 0.01228 -0.00453 0.00781 -3.04579 D129 -1.01736 -0.00020 0.01306 -0.00364 0.00946 -1.00790 D130 3.11508 0.00001 -0.00593 0.00994 0.00400 3.11908 D131 -1.07853 -0.00051 -0.00848 0.00823 -0.00024 -1.07877 D132 1.02878 0.00069 -0.00321 0.00813 0.00491 1.03369 Item Value Threshold Converged? Maximum Force 0.002149 0.002500 YES RMS Force 0.000483 0.001667 YES Maximum Displacement 0.133473 0.010000 NO RMS Displacement 0.027739 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535345 0.000000 3 C 2.497556 1.525009 0.000000 4 C 2.868738 2.531579 1.544161 0.000000 5 C 2.348093 2.892814 2.539782 1.535351 0.000000 6 C 3.650172 4.280955 3.908036 2.552606 1.523910 7 O 1.397482 2.356396 3.699888 4.153778 3.575259 8 O 2.429427 1.419197 2.396322 3.763123 4.163827 9 O 3.736876 2.390794 1.432791 2.425096 3.774046 10 O 3.555156 3.040122 2.415387 1.416882 2.411996 11 O 1.407924 2.430731 2.884162 2.447843 1.425046 12 O 4.706571 5.162743 4.401941 2.963251 2.373397 13 C 5.330111 6.497564 7.785284 8.087584 7.060097 14 C 4.811835 6.090447 7.296799 7.331877 6.198419 15 C 3.500666 4.685343 5.926283 5.981819 4.988195 16 C 2.416307 3.696812 4.898023 5.176384 4.244000 17 C 3.444584 4.461641 5.722475 6.302836 5.509210 18 C 3.569543 4.408942 5.449294 6.229730 5.569169 19 O 5.773608 6.698351 8.117562 8.556530 7.710484 20 O 5.839126 7.025531 8.253104 8.172531 7.063030 21 O 3.572705 4.776291 5.799011 5.497678 4.399197 22 O 4.673524 5.832082 7.035356 7.477644 6.500881 23 O 4.840195 5.444651 6.518316 7.464338 6.927270 24 H 1.108339 2.169200 2.749772 3.211042 2.577084 25 H 2.139891 1.098438 2.148200 2.813341 3.274262 26 H 2.801874 2.141266 1.099687 2.183101 2.885817 27 H 3.801494 3.466754 2.170960 1.102942 2.143516 28 H 2.605101 3.291726 2.822201 2.147343 1.104748 29 H 3.830909 4.788900 4.668095 3.481917 2.141767 30 H 3.983198 4.414328 4.133680 2.745691 2.144192 31 H 2.563536 1.923574 3.222562 4.442439 4.641993 32 H 4.437511 3.207267 1.961464 2.744020 4.165826 33 H 3.953258 3.056109 2.352443 1.915665 3.204072 34 H 5.512512 5.968366 5.237658 3.736881 3.205998 35 H 6.282416 7.510104 8.745843 9.003429 7.892760 36 H 4.917461 6.338276 7.384569 7.286179 6.003957 37 H 3.845924 4.739691 6.116890 6.316115 5.538443 38 H 2.457410 3.944445 4.872077 4.951283 3.797122 39 H 3.810223 4.531998 5.934068 6.651727 6.044655 40 H 3.863336 4.895616 5.729661 6.341133 5.511590 41 H 2.888846 3.484214 4.465487 5.387472 4.931672 42 H 6.276875 7.126617 8.547954 9.116331 8.323442 43 H 6.655068 7.898395 9.101548 9.000125 7.821810 44 H 4.516956 5.648118 6.684922 6.325342 5.246048 45 H 5.208731 5.694746 6.603394 7.629116 7.179304 6 7 8 9 10 6 C 0.000000 7 O 4.651631 0.000000 8 O 5.620455 2.797792 0.000000 9 O 4.950708 4.738285 2.869742 0.000000 10 O 2.862668 4.573170 4.343014 2.692602 0.000000 11 O 2.362297 2.296292 3.667068 4.122673 2.942898 12 O 1.425469 5.863445 6.429101 5.320243 3.424186 13 C 7.683669 4.175404 6.540573 8.887892 8.521700 14 C 6.588695 3.762216 6.462812 8.436221 7.637804 15 C 5.497140 2.410741 5.179782 7.000258 6.200518 16 C 5.099055 1.435202 4.033161 6.063523 5.691870 17 C 6.511841 2.422463 4.299137 6.803125 6.926292 18 C 6.760837 3.032683 3.960489 6.530196 7.095620 19 O 8.409260 4.449139 6.602147 9.056213 8.844964 20 O 7.249299 4.757453 7.487223 9.309491 8.268920 21 O 4.556189 2.902790 5.614375 6.881228 5.555301 22 O 7.319554 3.686103 5.726008 8.180316 8.111572 23 O 8.161553 4.188927 4.697527 7.445468 8.304768 24 H 3.941169 2.064482 2.668259 4.098127 4.220847 25 H 4.423635 2.577739 2.089688 2.568111 2.773071 26 H 4.317879 4.048565 2.554043 2.087845 3.356139 27 H 2.842986 5.149155 4.536822 2.792988 2.076336 28 H 2.144228 3.882276 4.323107 4.162846 3.341306 29 H 1.099498 4.621173 6.067568 5.832114 3.836335 30 H 1.096142 4.840662 5.823364 4.958298 2.475355 31 H 6.030353 2.405840 0.971176 3.704842 4.889592 32 H 5.277980 5.544120 3.575446 0.970016 3.160808 33 H 3.820200 4.915500 4.170358 2.087012 0.974816 34 H 1.951167 6.589476 7.281722 6.054080 3.915497 35 H 8.437769 5.203956 7.540908 9.894480 9.487624 36 H 6.277707 4.117046 6.801426 8.630383 7.711143 37 H 6.123022 2.566001 5.105992 7.019605 6.375257 38 H 4.553808 2.082837 4.433802 6.179900 5.634600 39 H 7.093524 2.592063 4.195670 6.839104 7.127948 40 H 6.605720 3.577577 4.625552 6.935651 7.332094 41 H 6.259565 2.634450 2.933447 5.491328 6.284001 42 H 9.123463 4.976346 6.847239 9.457231 9.480905 43 H 7.951248 5.602093 8.326950 10.200211 9.147027 44 H 5.227578 3.773171 6.476206 7.706327 6.247076 45 H 8.476944 4.778181 4.833836 7.491172 8.574103 11 12 13 14 15 11 O 0.000000 12 O 3.592753 0.000000 13 C 5.782498 8.911592 0.000000 14 C 4.910899 7.867176 1.532841 0.000000 15 C 3.611780 6.840434 2.534033 1.532165 0.000000 16 C 2.965343 6.316214 2.922509 2.521455 1.530304 17 C 4.335417 7.641572 2.396592 2.877382 2.518401 18 C 4.677639 7.690255 3.678830 4.266265 3.893660 19 O 6.348295 9.706748 1.404513 2.394563 2.984268 20 O 5.757255 8.578274 2.483423 1.423125 2.357806 21 O 3.123207 5.935638 3.766635 2.409656 1.415303 22 O 5.343115 8.437938 1.414648 2.399651 2.864393 23 O 6.030912 9.078566 4.083243 5.060012 4.894110 24 H 2.058566 4.783138 5.396446 5.049255 3.969411 25 H 2.662176 5.423242 6.681136 6.156447 4.658945 26 H 3.362770 4.618343 7.901133 7.545076 6.295509 27 H 3.366543 2.686793 8.990803 8.243947 6.956388 28 H 2.077537 2.545933 7.092687 6.365576 5.312572 29 H 2.510374 2.098206 7.090662 5.922878 5.015349 30 H 2.657071 2.099732 7.966266 6.787501 5.601536 31 H 3.860945 6.985845 5.854039 5.875732 4.632472 32 H 4.762882 5.394369 9.656435 9.218746 7.816884 33 H 3.638630 4.280349 8.996844 8.214083 6.731406 34 H 4.295865 0.967995 9.495170 8.351896 7.365020 35 H 6.674976 9.616105 1.100506 2.181026 3.486091 36 H 4.863771 7.459597 2.129672 1.100959 2.142129 37 H 4.114976 7.503939 2.803178 2.146547 1.100176 38 H 2.723588 5.668121 3.383788 2.839404 2.151676 39 H 4.799435 8.281106 2.648337 3.263353 2.784919 40 H 4.775209 7.424763 3.906730 4.396017 4.213194 41 H 4.156278 7.133581 4.514965 4.875463 4.170617 42 H 6.996709 10.381927 1.925426 3.231351 3.823102 43 H 6.562735 9.234288 2.700721 1.962749 3.213641 44 H 4.015912 6.602179 3.931470 2.469221 1.916151 45 H 6.440918 9.275266 4.994757 5.934500 5.727348 16 17 18 19 20 16 C 0.000000 17 C 1.544540 0.000000 18 C 2.566941 1.519663 0.000000 19 O 3.522965 2.868576 4.197549 0.000000 20 O 3.728608 4.169564 5.623726 2.822558 0.000000 21 O 2.403780 3.755709 4.954494 4.291241 2.772927 22 O 2.452081 1.437000 2.369265 2.351089 3.684515 23 O 3.771676 2.378651 1.422636 4.323821 6.330541 24 H 2.619340 3.357327 3.070136 6.007972 6.240593 25 H 3.993138 4.875835 5.105122 6.728303 6.901008 26 H 5.076449 5.718804 5.168894 8.333654 8.631489 27 H 6.090079 7.170140 6.948666 9.535885 9.120416 28 H 4.352240 5.445106 5.258417 7.871296 7.378105 29 H 4.756565 6.190992 6.552744 7.927706 6.551329 30 H 5.419205 6.895760 7.303603 8.555458 7.275896 31 H 3.584362 3.690517 3.551864 5.779459 6.857325 32 H 6.808482 7.516656 7.104739 9.889257 10.138876 33 H 6.167387 7.280022 7.377821 9.207141 8.854062 34 H 7.000237 8.386617 8.533212 10.291785 8.940621 35 H 3.879597 3.289260 4.355468 2.070379 2.852577 36 H 2.772145 3.245489 4.397286 3.316189 2.083320 37 H 2.143092 2.795155 4.228719 2.696658 2.568611 38 H 1.096913 2.186295 2.783169 4.289408 4.103526 39 H 2.155150 1.097372 2.133755 2.535422 4.326850 40 H 2.890508 2.145617 1.101578 4.727787 5.813308 41 H 2.709967 2.146408 1.098407 4.920729 6.191470 42 H 4.092842 3.097525 4.179432 0.971814 3.737779 43 H 4.459309 4.736783 6.126931 3.144739 0.969394 44 H 3.225074 4.417307 5.729107 4.346726 2.296363 45 H 4.486241 3.220938 1.948424 5.287702 7.241894 21 22 23 24 25 21 O 0.000000 22 O 4.118492 0.000000 23 O 6.111359 2.834078 0.000000 24 H 4.174753 4.500327 4.383541 0.000000 25 H 4.627866 6.227017 6.095247 3.059579 0.000000 26 H 6.288679 6.986050 6.193428 2.601043 3.044493 27 H 6.437353 8.306872 8.173256 3.913058 3.843782 28 H 4.885394 6.362924 6.611670 2.338029 3.951065 29 H 4.000228 6.810188 7.973029 4.043818 4.962963 30 H 4.540764 7.748133 8.676964 4.526348 4.283203 31 H 5.244730 5.123599 4.181323 2.922284 2.294628 32 H 7.670642 8.873151 8.003784 4.624430 3.512752 33 H 6.215757 8.550228 8.488389 4.623731 2.696849 34 H 6.327863 9.124905 9.935061 5.668023 6.112519 35 H 4.567936 1.991391 4.610517 6.246096 7.740295 36 H 2.608530 2.625990 5.313228 4.988704 6.525709 37 H 2.079597 3.286020 5.030703 4.473739 4.530874 38 H 2.571899 2.774821 4.132981 2.347491 4.400557 39 H 4.107577 2.080172 2.510972 3.935059 4.783052 40 H 5.121746 2.530549 2.095465 3.139564 5.683468 41 H 5.064121 3.319006 2.086895 2.365104 4.274715 42 H 5.180245 2.490941 3.984245 6.406087 7.232105 43 H 3.606644 3.980520 6.744299 6.962109 7.826307 44 H 0.972024 4.578259 6.795912 5.145304 5.390957 45 H 6.871711 3.687243 0.968866 4.605538 6.455121 26 27 28 29 30 26 H 0.000000 27 H 2.426770 0.000000 28 H 2.729321 2.382205 0.000000 29 H 4.992747 3.837789 2.503886 0.000000 30 H 4.775474 3.174771 3.047045 1.783620 0.000000 31 H 3.455764 5.316006 4.858366 6.353047 6.178461 32 H 2.222291 2.720663 4.399180 6.215293 5.369980 33 H 3.348320 2.440150 4.028395 4.795105 3.439079 34 H 5.532249 3.455478 3.483004 2.438038 2.267978 35 H 8.797289 9.862257 7.844578 7.754162 8.775001 36 H 7.539582 8.103345 6.042352 5.491292 6.606646 37 H 6.587578 7.358148 5.978180 5.773897 6.081610 38 H 4.920007 5.742129 3.715345 4.090882 5.055974 39 H 6.038621 7.587736 6.115375 6.865604 7.346098 40 H 5.326680 6.948918 5.025040 6.298727 7.280191 41 H 4.160198 6.089368 4.645590 6.223200 6.781581 42 H 8.680124 10.073227 8.405960 8.669953 9.322605 43 H 9.423515 9.913712 8.062897 7.174534 8.030299 44 H 7.224316 7.263790 5.778796 4.614932 5.096196 45 H 6.134018 8.238517 6.752834 8.348147 9.060420 31 32 33 34 35 31 H 0.000000 32 H 4.480929 0.000000 33 H 4.767432 2.569686 0.000000 34 H 7.808004 6.124657 4.775481 0.000000 35 H 6.877645 10.633748 10.002647 10.173731 0.000000 36 H 6.336938 9.341460 8.374504 7.924058 2.420745 37 H 4.422504 7.902052 6.783126 8.023589 3.833198 38 H 4.195557 6.822552 6.224753 6.359121 4.145341 39 H 3.402641 7.617467 7.368830 9.017200 3.621607 40 H 4.384379 7.422572 7.713113 8.262037 4.395212 41 H 2.661938 6.045072 6.485368 8.015610 5.303660 42 H 6.000618 10.265391 9.792092 11.014826 2.303670 43 H 7.695721 11.010102 9.761031 9.572093 2.677406 44 H 6.048952 8.516636 6.906961 6.888281 4.626491 45 H 4.465320 7.950626 8.715763 10.169424 5.459612 36 37 38 39 40 36 H 0.000000 37 H 3.044402 0.000000 38 H 2.645033 3.043971 0.000000 39 H 3.913782 2.611718 3.070826 0.000000 40 H 4.249819 4.782782 2.681453 3.037333 0.000000 41 H 5.034414 4.434490 2.935367 2.541479 1.783748 42 H 4.031047 3.540570 4.839334 2.677468 4.745615 43 H 2.311592 3.491514 4.719064 4.955855 6.215360 44 H 2.753939 2.330264 3.444645 4.671768 5.908199 45 H 6.095867 5.909938 4.713378 3.414267 2.346777 41 42 43 44 45 41 H 0.000000 42 H 4.979438 0.000000 43 H 6.806121 3.937709 0.000000 44 H 5.922750 5.295811 3.103108 0.000000 45 H 2.321812 4.917589 7.644783 7.608811 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.986765 0.465895 0.036861 2 6 0 -1.896786 1.375474 -0.800882 3 6 0 -3.292018 1.400785 -0.185790 4 6 0 -3.812120 -0.029709 0.074244 5 6 0 -2.755549 -0.880376 0.793496 6 6 0 -3.142505 -2.350511 0.899644 7 8 0 0.259467 0.447637 -0.595222 8 8 0 -1.384755 2.698670 -0.834020 9 8 0 -4.167651 2.055453 -1.111838 10 8 0 -4.147077 -0.636613 -1.161486 11 8 0 -1.503190 -0.841585 0.114639 12 8 0 -4.279681 -2.424270 1.756004 13 6 0 4.264499 -0.434746 0.189075 14 6 0 3.340536 -1.637235 -0.034340 15 6 0 2.005837 -1.213142 -0.655835 16 6 0 1.363393 -0.083604 0.152397 17 6 0 2.390321 1.045381 0.389913 18 6 0 1.893105 2.141334 1.317835 19 8 0 4.668748 0.073033 -1.056477 20 8 0 3.873591 -2.630832 -0.902616 21 8 0 1.125966 -2.321064 -0.693510 22 8 0 3.589531 0.521512 0.983567 23 8 0 2.801413 3.232683 1.229372 24 1 0 -0.895575 0.883460 1.059475 25 1 0 -1.960744 0.941915 -1.808107 26 1 0 -3.242260 1.963874 0.757484 27 1 0 -4.698433 0.022756 0.728596 28 1 0 -2.638958 -0.478451 1.815910 29 1 0 -2.286607 -2.905290 1.310198 30 1 0 -3.357787 -2.731589 -0.105324 31 1 0 -0.510372 2.630565 -1.251151 32 1 0 -4.938917 2.374700 -0.617709 33 1 0 -4.515594 0.084664 -1.703906 34 1 0 -4.666568 -3.305893 1.655639 35 1 0 5.135578 -0.719866 0.798206 36 1 0 3.128365 -2.063544 0.958310 37 1 0 2.204788 -0.835161 -1.669706 38 1 0 1.008259 -0.489055 1.107754 39 1 0 2.628105 1.500307 -0.579998 40 1 0 1.838161 1.741628 2.342867 41 1 0 0.882694 2.441973 1.009317 42 1 0 5.210719 0.859502 -0.877158 43 1 0 4.658265 -3.019680 -0.486913 44 1 0 1.624050 -3.028151 -1.137101 45 1 0 2.470237 3.937068 1.806316 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3930087 0.1454845 0.1201199 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2294.5605976549 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.86232158 A.U. after 10 cycles Convg = 0.9572D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001631132 RMS 0.000348876 Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 1.41D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00239 0.00282 0.00463 0.00505 0.00516 Eigenvalues --- 0.00616 0.00756 0.01021 0.01287 0.01301 Eigenvalues --- 0.01317 0.01332 0.01339 0.01359 0.01384 Eigenvalues --- 0.01411 0.01569 0.02031 0.02856 0.02935 Eigenvalues --- 0.03149 0.03245 0.04283 0.04396 0.04511 Eigenvalues --- 0.04694 0.04709 0.04744 0.04853 0.04929 Eigenvalues --- 0.05185 0.05368 0.05388 0.05450 0.05547 Eigenvalues --- 0.05632 0.05787 0.06011 0.06058 0.06121 Eigenvalues --- 0.06440 0.06628 0.06641 0.06814 0.07043 Eigenvalues --- 0.07084 0.07246 0.07410 0.07898 0.08164 Eigenvalues --- 0.09006 0.09167 0.10617 0.10867 0.11024 Eigenvalues --- 0.11499 0.11688 0.12502 0.13555 0.13715 Eigenvalues --- 0.14155 0.15561 0.15859 0.15983 0.15999 Eigenvalues --- 0.16005 0.16021 0.16027 0.16083 0.16323 Eigenvalues --- 0.16500 0.16872 0.17410 0.17681 0.18545 Eigenvalues --- 0.19069 0.19541 0.19817 0.20159 0.20696 Eigenvalues --- 0.22020 0.22930 0.25221 0.25838 0.26426 Eigenvalues --- 0.26670 0.26929 0.27394 0.27510 0.27530 Eigenvalues --- 0.27825 0.31005 0.32654 0.34097 0.34120 Eigenvalues --- 0.34256 0.34265 0.34324 0.34370 0.34399 Eigenvalues --- 0.34417 0.34545 0.34564 0.34624 0.34729 Eigenvalues --- 0.35381 0.36669 0.37550 0.37882 0.38273 Eigenvalues --- 0.38821 0.40330 0.40953 0.41199 0.41302 Eigenvalues --- 0.41411 0.41623 0.41893 0.42001 0.42309 Eigenvalues --- 0.44656 0.51001 0.51180 0.51261 0.51268 Eigenvalues --- 0.51307 0.51345 0.51374 0.515111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.309 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.80231 -0.11331 0.31747 -0.13141 0.01413 DIIS coeff's: 0.11081 Cosine: 0.519 > 0.500 Length: 0.762 GDIIS step was calculated using 6 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.02697153 RMS(Int)= 0.00012841 Iteration 2 RMS(Cart)= 0.00027129 RMS(Int)= 0.00003488 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003488 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90138 -0.00140 -0.00076 -0.00014 -0.00089 2.90049 R2 2.64086 -0.00091 -0.00074 0.00016 -0.00058 2.64028 R3 2.66059 0.00031 -0.00002 0.00068 0.00065 2.66124 R4 2.09446 -0.00001 0.00005 -0.00051 -0.00046 2.09400 R5 2.88185 -0.00033 -0.00036 -0.00048 -0.00085 2.88100 R6 2.68189 0.00018 -0.00028 0.00096 0.00068 2.68257 R7 2.07575 0.00004 0.00016 -0.00030 -0.00014 2.07561 R8 2.91804 0.00036 -0.00022 0.00034 0.00012 2.91817 R9 2.70758 0.00032 0.00002 0.00051 0.00053 2.70811 R10 2.07811 0.00000 -0.00011 0.00028 0.00017 2.07827 R11 2.90139 -0.00014 0.00003 -0.00128 -0.00125 2.90014 R12 2.67752 -0.00005 -0.00072 0.00115 0.00044 2.67796 R13 2.08426 0.00017 0.00009 0.00026 0.00034 2.08460 R14 2.87977 -0.00001 0.00020 -0.00046 -0.00026 2.87952 R15 2.69295 -0.00007 0.00027 -0.00053 -0.00026 2.69268 R16 2.08767 0.00012 -0.00008 0.00047 0.00039 2.08806 R17 2.69375 0.00013 -0.00030 0.00076 0.00047 2.69421 R18 2.07775 0.00002 0.00005 -0.00006 -0.00001 2.07774 R19 2.07141 -0.00006 -0.00001 -0.00013 -0.00014 2.07127 R20 2.71214 -0.00096 -0.00057 0.00073 0.00016 2.71230 R21 1.83526 -0.00005 0.00007 -0.00030 -0.00024 1.83502 R22 1.83306 0.00005 -0.00000 0.00001 0.00001 1.83307 R23 1.84213 -0.00014 -0.00017 -0.00001 -0.00018 1.84195 R24 1.82924 -0.00007 0.00001 -0.00020 -0.00019 1.82905 R25 2.89665 0.00016 0.00043 -0.00030 0.00008 2.89673 R26 2.65415 0.00010 -0.00025 0.00046 0.00022 2.65436 R27 2.67330 -0.00023 0.00024 -0.00082 -0.00060 2.67270 R28 2.07965 0.00008 0.00005 0.00017 0.00021 2.07987 R29 2.89537 -0.00030 0.00022 -0.00077 -0.00056 2.89481 R30 2.68932 0.00006 -0.00050 0.00096 0.00045 2.68977 R31 2.08051 -0.00001 0.00003 0.00002 0.00004 2.08055 R32 2.89186 0.00005 -0.00061 0.00074 0.00015 2.89200 R33 2.67454 0.00015 -0.00043 0.00093 0.00050 2.67504 R34 2.07903 -0.00005 0.00019 -0.00043 -0.00023 2.07880 R35 2.91876 -0.00085 0.00003 -0.00108 -0.00101 2.91774 R36 2.07287 0.00006 0.00004 0.00017 0.00021 2.07308 R37 2.87175 -0.00012 0.00004 -0.00026 -0.00022 2.87153 R38 2.71554 -0.00027 0.00033 -0.00139 -0.00106 2.71448 R39 2.07373 0.00004 -0.00018 0.00043 0.00025 2.07399 R40 2.68839 -0.00002 -0.00049 0.00096 0.00048 2.68887 R41 2.08168 0.00009 -0.00006 0.00028 0.00022 2.08190 R42 2.07569 0.00067 0.00040 -0.00038 0.00002 2.07571 R43 1.83646 -0.00006 0.00004 -0.00020 -0.00016 1.83630 R44 1.83189 -0.00008 -0.00004 -0.00011 -0.00015 1.83174 R45 1.83686 -0.00004 -0.00003 -0.00003 -0.00007 1.83679 R46 1.83089 -0.00006 -0.00007 -0.00004 -0.00011 1.83078 A1 1.86451 -0.00105 -0.00278 0.00149 -0.00130 1.86321 A2 1.94217 0.00045 0.00241 -0.00107 0.00136 1.94353 A3 1.90605 -0.00032 -0.00192 0.00050 -0.00143 1.90462 A4 1.91766 0.00058 0.00103 0.00092 0.00194 1.91961 A5 1.92716 0.00031 0.00047 -0.00077 -0.00028 1.92688 A6 1.90612 0.00002 0.00072 -0.00104 -0.00032 1.90580 A7 1.90925 0.00005 -0.00037 0.00004 -0.00032 1.90893 A8 1.92970 -0.00061 -0.00206 0.00001 -0.00206 1.92764 A9 1.87654 -0.00003 0.00069 -0.00054 0.00016 1.87670 A10 1.90078 0.00010 -0.00033 -0.00043 -0.00074 1.90004 A11 1.89982 0.00002 0.00047 -0.00005 0.00043 1.90025 A12 1.94723 0.00047 0.00159 0.00096 0.00255 1.94977 A13 1.93982 -0.00006 -0.00051 -0.00062 -0.00112 1.93869 A14 1.88181 -0.00009 0.00041 0.00021 0.00064 1.88245 A15 1.88922 -0.00000 -0.00038 -0.00085 -0.00123 1.88799 A16 1.90316 0.00037 0.00102 -0.00016 0.00086 1.90403 A17 1.92319 -0.00014 -0.00031 0.00088 0.00058 1.92377 A18 1.92632 -0.00008 -0.00026 0.00053 0.00026 1.92658 A19 1.93946 0.00001 -0.00093 -0.00003 -0.00096 1.93851 A20 1.90664 0.00013 -0.00026 0.00018 -0.00008 1.90656 A21 1.90340 -0.00013 0.00056 -0.00083 -0.00027 1.90313 A22 1.91127 -0.00025 -0.00094 -0.00091 -0.00186 1.90940 A23 1.87699 -0.00000 0.00054 0.00036 0.00089 1.87788 A24 1.92605 0.00025 0.00107 0.00125 0.00233 1.92838 A25 1.97403 0.00014 -0.00003 0.00032 0.00029 1.97432 A26 1.94607 -0.00019 -0.00041 -0.00108 -0.00149 1.94458 A27 1.88032 -0.00012 -0.00051 0.00015 -0.00035 1.87996 A28 1.85729 0.00005 0.00054 -0.00009 0.00045 1.85774 A29 1.88947 -0.00001 -0.00000 0.00020 0.00020 1.88967 A30 1.91582 0.00012 0.00045 0.00055 0.00100 1.91682 A31 1.86955 -0.00019 -0.00052 -0.00006 -0.00057 1.86898 A32 1.89137 -0.00004 0.00029 -0.00092 -0.00064 1.89074 A33 1.89800 -0.00001 0.00010 -0.00051 -0.00041 1.89759 A34 1.95043 0.00014 0.00053 0.00015 0.00068 1.95111 A35 1.95640 0.00008 -0.00058 0.00121 0.00064 1.95704 A36 1.89633 0.00001 0.00017 0.00003 0.00021 1.89653 A37 2.04334 -0.00135 -0.00069 0.00284 0.00215 2.04550 A38 1.84365 0.00035 0.00009 0.00108 0.00118 1.84482 A39 1.88290 0.00009 0.00001 0.00054 0.00056 1.88346 A40 1.83147 -0.00027 -0.00052 -0.00005 -0.00058 1.83089 A41 1.95406 -0.00015 -0.00012 0.00040 0.00029 1.95434 A42 1.87935 0.00011 0.00011 0.00064 0.00075 1.88010 A43 1.90483 -0.00018 -0.00018 -0.00091 -0.00109 1.90374 A44 1.90132 0.00002 -0.00009 0.00086 0.00079 1.90212 A45 1.93322 0.00008 0.00012 0.00030 0.00041 1.93363 A46 1.97251 0.00005 0.00044 -0.00080 -0.00037 1.97214 A47 1.93553 0.00012 -0.00048 0.00203 0.00155 1.93709 A48 1.81515 -0.00007 0.00021 -0.00146 -0.00125 1.81390 A49 1.94666 -0.00018 0.00096 -0.00117 -0.00017 1.94648 A50 1.99419 0.00007 0.00071 -0.00084 -0.00012 1.99407 A51 1.86347 0.00008 -0.00031 0.00013 -0.00019 1.86328 A52 1.84633 -0.00001 -0.00080 0.00064 -0.00017 1.84616 A53 1.88076 0.00001 -0.00050 0.00030 -0.00021 1.88056 A54 1.93043 0.00003 -0.00014 0.00101 0.00088 1.93132 A55 1.93454 -0.00016 -0.00162 0.00096 -0.00062 1.93392 A56 1.91312 0.00018 0.00017 -0.00060 -0.00049 1.91263 A57 1.88744 -0.00007 0.00061 -0.00049 0.00014 1.88758 A58 1.90803 -0.00001 0.00055 -0.00054 -0.00001 1.90802 A59 1.88499 0.00001 0.00013 -0.00046 -0.00034 1.88465 A60 1.93568 0.00005 0.00013 0.00117 0.00133 1.93700 A61 1.89759 0.00140 0.00079 0.00283 0.00364 1.90123 A62 1.89753 -0.00163 -0.00031 -0.00289 -0.00326 1.89427 A63 1.91929 -0.00015 -0.00090 0.00024 -0.00029 1.91900 A64 1.91944 0.00019 -0.00110 0.00034 -0.00078 1.91866 A65 1.89978 -0.00022 0.00045 -0.00073 -0.00020 1.89958 A66 1.92998 0.00043 0.00062 0.00029 0.00094 1.93092 A67 1.98614 -0.00058 0.00059 -0.00072 -0.00018 1.98596 A68 1.93041 -0.00010 -0.00075 0.00005 -0.00061 1.92980 A69 1.88723 0.00016 0.00008 -0.00067 -0.00057 1.88666 A70 1.85845 0.00061 0.00172 -0.00190 -0.00022 1.85823 A71 1.88768 -0.00013 -0.00113 0.00224 0.00113 1.88882 A72 1.91287 0.00006 -0.00058 0.00114 0.00053 1.91339 A73 1.88218 -0.00007 -0.00015 -0.00090 -0.00103 1.88115 A74 1.89951 0.00005 -0.00003 -0.00078 -0.00080 1.89871 A75 1.90378 -0.00048 -0.00072 0.00061 -0.00011 1.90367 A76 1.94772 0.00002 -0.00030 0.00030 0.00003 1.94775 A77 1.93894 0.00015 0.00031 0.00058 0.00089 1.93983 A78 1.89103 0.00032 0.00080 0.00016 0.00096 1.89200 A79 1.86446 0.00006 0.00028 0.00005 0.00033 1.86479 A80 1.89823 0.00005 0.00003 0.00033 0.00037 1.89859 A81 1.83696 -0.00005 -0.00008 -0.00006 -0.00015 1.83682 A82 1.99609 0.00009 -0.00056 0.00011 -0.00043 1.99566 A83 1.87806 0.00014 0.00014 0.00052 0.00067 1.87873 D1 3.10926 0.00029 -0.00149 0.00159 0.00011 3.10937 D2 -1.08074 0.00006 -0.00337 0.00109 -0.00229 -1.08303 D3 1.04881 0.00025 -0.00224 0.00193 -0.00031 1.04850 D4 1.01609 -0.00002 -0.00237 0.00015 -0.00222 1.01387 D5 3.10927 -0.00024 -0.00425 -0.00035 -0.00461 3.10466 D6 -1.04437 -0.00006 -0.00312 0.00049 -0.00264 -1.04700 D7 -1.08950 -0.00012 -0.00352 0.00179 -0.00173 -1.09123 D8 1.00369 -0.00034 -0.00541 0.00129 -0.00413 0.99956 D9 3.13323 -0.00016 -0.00428 0.00213 -0.00215 3.13108 D10 2.90059 -0.00162 -0.01828 -0.00971 -0.02797 2.87262 D11 -1.27372 -0.00138 -0.01643 -0.00958 -0.02602 -1.29974 D12 0.82987 -0.00079 -0.01458 -0.01077 -0.02535 0.80452 D13 -1.11484 0.00003 0.00337 -0.00072 0.00265 -1.11219 D14 3.10696 0.00068 0.00468 -0.00249 0.00219 3.10915 D15 0.99070 -0.00007 0.00298 -0.00146 0.00152 0.99222 D16 -0.87958 0.00011 -0.00086 -0.00097 -0.00184 -0.88142 D17 -2.96451 -0.00025 -0.00208 -0.00055 -0.00263 -2.96714 D18 1.23471 -0.00010 -0.00179 -0.00082 -0.00262 1.23209 D19 -2.99042 0.00076 0.00207 -0.00074 0.00133 -2.98910 D20 1.20784 0.00040 0.00085 -0.00032 0.00053 1.20837 D21 -0.87613 0.00055 0.00114 -0.00059 0.00055 -0.87558 D22 1.16627 0.00011 0.00003 -0.00162 -0.00159 1.16468 D23 -0.91866 -0.00024 -0.00119 -0.00119 -0.00239 -0.92105 D24 -3.00263 -0.00010 -0.00090 -0.00147 -0.00237 -3.00500 D25 1.06674 -0.00003 -0.00733 0.01947 0.01215 1.07889 D26 -3.11819 -0.00028 -0.00923 0.01926 0.01003 -3.10816 D27 -1.02073 0.00011 -0.00784 0.01951 0.01166 -1.00907 D28 0.84134 0.00003 0.00430 0.00166 0.00596 0.84730 D29 -1.26932 0.00025 0.00624 0.00270 0.00895 -1.26038 D30 2.90747 -0.00005 0.00475 0.00157 0.00632 2.91379 D31 2.91348 0.00012 0.00517 0.00145 0.00661 2.92009 D32 0.80282 0.00034 0.00711 0.00249 0.00959 0.81241 D33 -1.30358 0.00003 0.00562 0.00135 0.00697 -1.29661 D34 -1.25290 0.00017 0.00531 0.00255 0.00785 -1.24505 D35 2.91962 0.00038 0.00725 0.00359 0.01084 2.93046 D36 0.81323 0.00008 0.00575 0.00246 0.00821 0.82144 D37 -2.77062 0.00015 0.00224 0.00243 0.00469 -2.76593 D38 1.40453 0.00007 0.00201 0.00315 0.00516 1.40969 D39 -0.71037 0.00005 0.00190 0.00183 0.00372 -0.70665 D40 -3.00115 -0.00013 -0.00404 -0.00101 -0.00505 -3.00619 D41 -0.90874 -0.00009 -0.00365 -0.00168 -0.00533 -0.91408 D42 1.19449 -0.00013 -0.00368 -0.00155 -0.00523 1.18926 D43 -0.89321 -0.00012 -0.00559 -0.00140 -0.00698 -0.90019 D44 1.19919 -0.00009 -0.00520 -0.00207 -0.00727 1.19192 D45 -2.98075 -0.00012 -0.00523 -0.00195 -0.00717 -2.98792 D46 1.20004 0.00003 -0.00452 -0.00020 -0.00472 1.19532 D47 -2.99074 0.00007 -0.00413 -0.00087 -0.00500 -2.99575 D48 -0.88751 0.00003 -0.00416 -0.00075 -0.00490 -0.89241 D49 -0.63066 0.00009 0.00534 -0.00445 0.00090 -0.62977 D50 -2.75841 0.00015 0.00725 -0.00395 0.00330 -2.75511 D51 1.46184 0.00016 0.00654 -0.00458 0.00195 1.46379 D52 -1.15585 0.00000 0.00496 -0.00785 -0.00290 -1.15875 D53 3.02039 -0.00003 0.00445 -0.00749 -0.00303 3.01736 D54 0.96195 -0.00001 0.00403 -0.00673 -0.00270 0.95925 D55 2.98479 0.00011 0.00511 -0.00664 -0.00152 2.98327 D56 0.87785 0.00008 0.00461 -0.00627 -0.00166 0.87619 D57 -1.18059 0.00009 0.00419 -0.00551 -0.00132 -1.18191 D58 0.92642 -0.00006 0.00430 -0.00733 -0.00303 0.92340 D59 -1.18052 -0.00009 0.00380 -0.00696 -0.00316 -1.18368 D60 3.04422 -0.00008 0.00338 -0.00620 -0.00283 3.04139 D61 1.05575 -0.00024 -0.00095 0.00159 0.00064 1.05639 D62 -3.06741 -0.00014 -0.00087 0.00125 0.00038 -3.06703 D63 -1.02653 -0.00006 -0.00034 0.00172 0.00138 -1.02516 D64 2.89723 -0.00017 0.00435 -0.01972 -0.01538 2.88185 D65 -1.31693 -0.00027 0.00466 -0.02079 -0.01612 -1.33305 D66 0.81668 -0.00009 0.00489 -0.01977 -0.01488 0.80180 D67 2.17172 -0.00005 -0.00382 0.00170 -0.00233 2.16939 D68 -2.02201 0.00005 -0.00525 0.00207 -0.00305 -2.02506 D69 0.09330 -0.00054 -0.00495 0.00075 -0.00412 0.08918 D70 -1.18656 0.00003 -0.00170 0.00091 -0.00080 -1.18736 D71 0.90627 -0.00006 -0.00153 0.00028 -0.00124 0.90502 D72 3.04626 0.00007 -0.00145 0.00111 -0.00034 3.04592 D73 0.97456 -0.00001 -0.00132 -0.00011 -0.00145 0.97311 D74 3.06739 -0.00010 -0.00114 -0.00075 -0.00189 3.06549 D75 -1.07580 0.00003 -0.00107 0.00009 -0.00099 -1.07679 D76 2.96086 -0.00005 -0.00106 -0.00121 -0.00228 2.95858 D77 -1.22950 -0.00014 -0.00088 -0.00185 -0.00272 -1.23223 D78 0.91049 -0.00001 -0.00080 -0.00102 -0.00182 0.90867 D79 3.08878 -0.00006 0.00100 -0.00290 -0.00189 3.08689 D80 0.97035 0.00002 0.00094 -0.00282 -0.00188 0.96847 D81 -1.06002 -0.00000 0.00072 -0.00182 -0.00110 -1.06112 D82 -1.07333 0.00005 0.00177 -0.00095 0.00080 -1.07253 D83 1.04707 -0.00014 0.00177 -0.00204 -0.00027 1.04681 D84 -3.13553 -0.00001 0.00156 -0.00094 0.00061 -3.13492 D85 -0.90998 -0.00002 -0.00126 0.00133 0.00005 -0.90993 D86 -3.01772 -0.00003 -0.00100 0.00179 0.00078 -3.01694 D87 1.15319 -0.00015 -0.00165 0.00103 -0.00063 1.15256 D88 -3.08798 0.00001 -0.00223 0.00267 0.00043 -3.08755 D89 1.08747 0.00000 -0.00197 0.00312 0.00116 1.08863 D90 -1.02481 -0.00012 -0.00262 0.00236 -0.00025 -1.02506 D91 1.12991 -0.00002 -0.00141 0.00101 -0.00040 1.12951 D92 -0.97782 -0.00003 -0.00115 0.00147 0.00033 -0.97749 D93 -3.09010 -0.00015 -0.00180 0.00071 -0.00108 -3.09118 D94 1.13056 0.00025 -0.00370 0.01495 0.01122 1.14179 D95 -3.00446 0.00006 -0.00261 0.01339 0.01080 -2.99366 D96 -0.97255 0.00008 -0.00372 0.01462 0.01090 -0.96165 D97 2.95407 -0.00071 0.00316 -0.00285 0.00039 2.95446 D98 0.87831 0.00031 0.00379 -0.00124 0.00261 0.88092 D99 -1.23851 -0.00020 0.00342 -0.00133 0.00206 -1.23645 D100 -1.21836 -0.00060 0.00266 -0.00335 -0.00063 -1.21898 D101 2.98906 0.00043 0.00328 -0.00173 0.00160 2.99066 D102 0.87224 -0.00008 0.00291 -0.00183 0.00105 0.87329 D103 0.88941 -0.00054 0.00327 -0.00253 0.00078 0.89019 D104 -1.18635 0.00049 0.00389 -0.00091 0.00300 -1.18335 D105 2.98001 -0.00003 0.00352 -0.00101 0.00245 2.98246 D106 -0.91953 -0.00007 -0.00115 -0.00016 -0.00129 -0.92083 D107 -3.04326 0.00002 0.00040 -0.00061 -0.00021 -3.04347 D108 1.16333 -0.00002 -0.00017 -0.00042 -0.00060 1.16272 D109 1.18007 -0.00130 -0.00712 0.00250 -0.00467 1.17540 D110 -3.01212 -0.00098 -0.00506 -0.00042 -0.00552 -3.01764 D111 -0.91751 -0.00088 -0.00615 0.00059 -0.00559 -0.92310 D112 -3.02732 -0.00047 -0.00705 0.00439 -0.00266 -3.02998 D113 -0.93632 -0.00015 -0.00499 0.00147 -0.00351 -0.93983 D114 1.15829 -0.00005 -0.00608 0.00248 -0.00358 1.15470 D115 -0.92867 -0.00034 -0.00676 0.00388 -0.00281 -0.93149 D116 1.16232 -0.00002 -0.00469 0.00096 -0.00366 1.15866 D117 -3.02626 0.00009 -0.00578 0.00197 -0.00373 -3.02999 D118 -2.93276 0.00004 -0.00988 0.00502 -0.00484 -2.93760 D119 1.23476 0.00004 -0.00949 0.00565 -0.00380 1.23097 D120 -0.82521 -0.00011 -0.01002 0.00555 -0.00444 -0.82964 D121 1.21918 0.00010 -0.01052 0.00676 -0.00380 1.21538 D122 -0.89648 0.00009 -0.01013 0.00739 -0.00276 -0.89924 D123 -2.95645 -0.00005 -0.01066 0.00728 -0.00340 -2.95985 D124 -0.83544 -0.00021 -0.01015 0.00529 -0.00487 -0.84031 D125 -2.95110 -0.00022 -0.00976 0.00592 -0.00383 -2.95493 D126 1.27212 -0.00036 -0.01028 0.00581 -0.00447 1.26764 D127 1.07127 -0.00001 0.00186 -0.00034 0.00160 1.07287 D128 -3.04579 -0.00038 0.00327 -0.00244 0.00086 -3.04493 D129 -1.00790 -0.00018 0.00258 -0.00026 0.00234 -1.00555 D130 3.11908 -0.00014 -0.00192 0.00771 0.00578 3.12486 D131 -1.07877 -0.00012 -0.00220 0.00636 0.00416 -1.07461 D132 1.03369 0.00041 -0.00114 0.00717 0.00603 1.03972 Item Value Threshold Converged? Maximum Force 0.001631 0.002500 YES RMS Force 0.000349 0.001667 YES Maximum Displacement 0.103494 0.010000 NO RMS Displacement 0.027012 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534874 0.000000 3 C 2.496522 1.524560 0.000000 4 C 2.867434 2.530288 1.544227 0.000000 5 C 2.348489 2.892949 2.538458 1.534687 0.000000 6 C 3.650681 4.282014 3.907464 2.552184 1.523774 7 O 1.397175 2.354637 3.697946 4.151473 3.576300 8 O 2.427594 1.419556 2.395602 3.762050 4.162239 9 O 3.736825 2.391203 1.433070 2.426119 3.774444 10 O 3.546566 3.033466 2.415559 1.417113 2.410043 11 O 1.408268 2.431734 2.883518 2.445932 1.424907 12 O 4.706449 5.162825 4.400537 2.964281 2.372983 13 C 5.330247 6.489696 7.779036 8.095333 7.077695 14 C 4.813221 6.093447 7.300178 7.346484 6.216259 15 C 3.503455 4.694298 5.934303 5.994367 5.000193 16 C 2.417710 3.692640 4.895592 5.183717 4.258882 17 C 3.444049 4.442212 5.707743 6.302541 5.524403 18 C 3.566317 4.373345 5.420922 6.223742 5.586539 19 O 5.774932 6.692983 8.113222 8.559722 7.721928 20 O 5.841709 7.036406 8.263481 8.189877 7.078009 21 O 3.576398 4.797375 5.817816 5.518827 4.410447 22 O 4.671998 5.813806 7.020453 7.481596 6.520639 23 O 4.839820 5.409602 6.489765 7.456751 6.944306 24 H 1.108097 2.167550 2.748243 3.211528 2.577897 25 H 2.139543 1.098364 2.148066 2.811368 3.275635 26 H 2.798553 2.140022 1.099775 2.183648 2.881152 27 H 3.802699 3.466343 2.170952 1.103123 2.143743 28 H 2.605825 3.289993 2.817864 2.146650 1.104956 29 H 3.830313 4.788842 4.666486 3.480899 2.141174 30 H 3.983991 4.416390 4.134016 2.743892 2.143716 31 H 2.567878 1.924612 3.222225 4.442384 4.645157 32 H 4.436840 3.207002 1.962089 2.747992 4.166725 33 H 3.942549 3.046213 2.351761 1.915397 3.201604 34 H 5.512140 5.965063 5.230955 3.730846 3.204277 35 H 6.281243 7.499778 8.737073 9.012328 7.912725 36 H 4.917582 6.339075 7.386311 7.304718 6.027254 37 H 3.849201 4.750998 6.126233 6.323231 5.543330 38 H 2.459402 3.940485 4.870461 4.966982 3.823083 39 H 3.810732 4.515106 5.921386 6.646351 6.052796 40 H 3.855714 4.857052 5.696706 6.336768 5.532363 41 H 2.887066 3.443466 4.434988 5.378422 4.947117 42 H 6.276176 7.113575 8.536754 9.114909 8.334144 43 H 6.655717 7.906283 9.108415 9.015574 7.835511 44 H 4.520671 5.671631 6.706268 6.347652 5.255954 45 H 5.210203 5.657559 6.572563 7.622171 7.199426 6 7 8 9 10 6 C 0.000000 7 O 4.653587 0.000000 8 O 5.619948 2.795202 0.000000 9 O 4.952892 4.737168 2.869943 0.000000 10 O 2.863879 4.561654 4.338648 2.698473 0.000000 11 O 2.362474 2.297886 3.666886 4.124455 2.934929 12 O 1.425716 5.864644 6.426851 5.320963 3.431724 13 C 7.715413 4.175414 6.514562 8.880019 8.526995 14 C 6.620004 3.763853 6.450285 8.444286 7.655446 15 C 5.515720 2.414012 5.179568 7.014570 6.213353 16 C 5.122115 1.435288 4.015298 6.061049 5.695079 17 C 6.537244 2.419261 4.260417 6.780465 6.916310 18 C 6.790699 3.025896 3.894269 6.486076 7.077463 19 O 8.429029 4.450478 6.586296 9.050013 8.840740 20 O 7.274836 4.760550 7.486621 9.329042 8.291674 21 O 4.572634 2.907084 5.626765 6.913046 5.585347 22 O 7.355253 3.683390 5.683991 8.158586 8.110539 23 O 8.190030 4.184991 4.633500 7.396207 8.281258 24 H 3.941529 2.063832 2.662688 4.096338 4.215379 25 H 4.426848 2.575749 2.091708 2.569973 2.764134 26 H 4.313367 4.044784 2.551665 2.088340 3.357653 27 H 2.841173 5.149218 4.536581 2.790544 2.078315 28 H 2.144410 3.884240 4.318115 4.158842 3.340409 29 H 1.099495 4.622615 6.065496 5.833332 3.834806 30 H 1.096070 4.842878 5.825072 4.962379 2.474812 31 H 6.034477 2.409320 0.971051 3.701898 4.882276 32 H 5.281009 5.542233 3.573147 0.970020 3.173231 33 H 3.821091 4.900610 4.163698 2.093411 0.974720 34 H 1.951815 6.591511 7.276803 6.047488 3.914108 35 H 8.475790 5.203018 7.508690 9.883622 9.496572 36 H 6.320673 4.117270 6.781532 8.636833 7.737000 37 H 6.128816 2.570133 5.115994 7.035627 6.377670 38 H 4.593987 2.082791 4.409087 6.178746 5.651522 39 H 7.106635 2.590004 4.169063 6.817719 7.107605 40 H 6.644766 3.567978 4.552258 6.888256 7.320668 41 H 6.283682 2.627297 2.859902 5.442438 6.259136 42 H 9.143611 4.975253 6.821621 9.440059 9.469504 43 H 7.977320 5.604620 8.321867 10.216086 9.169362 44 H 5.241842 3.777605 6.492440 7.743284 6.280298 45 H 8.509131 4.775689 4.764000 7.435500 8.550528 11 12 13 14 15 11 O 0.000000 12 O 3.592579 0.000000 13 C 5.801525 8.939779 0.000000 14 C 4.930722 7.893488 1.532886 0.000000 15 C 3.625932 6.855233 2.533675 1.531869 0.000000 16 C 2.983337 6.335550 2.921327 2.520732 1.530382 17 C 4.351541 7.665111 2.395525 2.876812 2.517339 18 C 4.694545 7.719510 3.677684 4.266206 3.892839 19 O 6.360517 9.724679 1.404627 2.393763 2.983368 20 O 5.773420 8.599443 2.483560 1.423365 2.357599 21 O 3.136712 5.946936 3.766295 2.409207 1.415570 22 O 5.364087 8.470511 1.414333 2.400116 2.864008 23 O 6.046679 9.107808 4.078946 5.057372 4.892252 24 H 2.058445 4.782723 5.387551 5.035623 3.959293 25 H 2.664628 5.425673 6.680598 6.171793 4.678595 26 H 3.358708 4.612841 7.885214 7.534995 6.292654 27 H 3.366012 2.686069 9.000770 8.258759 6.968621 28 H 2.078286 2.544214 7.105985 6.373937 5.316891 29 H 2.509374 2.098893 7.128032 5.954950 5.030397 30 H 2.657615 2.100333 8.002761 6.828953 5.628851 31 H 3.866033 6.988233 5.831949 5.868343 4.637464 32 H 4.764552 5.396055 9.645545 9.223282 7.828276 33 H 3.629869 4.287652 8.993260 8.226172 6.741320 34 H 4.295970 0.967893 9.535065 8.390735 7.387271 35 H 6.696249 9.650112 1.100619 2.181448 3.485862 36 H 4.889182 7.495826 2.129584 1.100982 2.141731 37 H 4.120347 7.508456 2.802531 2.146304 1.100052 38 H 2.754284 5.701492 3.381049 2.837508 2.151680 39 H 4.807343 8.294220 2.646732 3.260760 2.781499 40 H 4.795465 7.462231 3.906151 4.396047 4.211585 41 H 4.170098 7.158465 4.513903 4.876034 4.170483 42 H 7.007919 10.400777 1.925688 3.230821 3.821529 43 H 6.578181 9.255299 2.705918 1.963148 3.212841 44 H 4.027036 6.611855 3.931507 2.469168 1.916257 45 H 6.458998 9.309001 4.989507 5.931683 5.726396 16 17 18 19 20 16 C 0.000000 17 C 1.544003 0.000000 18 C 2.566241 1.519548 0.000000 19 O 3.522325 2.867075 4.195577 0.000000 20 O 3.728249 4.168443 5.623152 2.820819 0.000000 21 O 2.404051 3.755176 4.954453 4.290471 2.772916 22 O 2.450666 1.436439 2.368533 2.350632 3.684842 23 O 3.771101 2.377865 1.422889 4.319310 6.327055 24 H 2.611632 3.358115 3.076294 6.005568 6.227464 25 H 3.995078 4.856657 5.067946 6.725609 6.926214 26 H 5.066173 5.701233 5.140310 8.324260 8.627491 27 H 6.099348 7.174493 6.949683 9.541558 9.136778 28 H 4.363481 5.463217 5.283977 7.882057 7.382163 29 H 4.782047 6.224487 6.595318 7.950897 6.572583 30 H 5.445256 6.918878 7.326708 8.577331 7.314772 31 H 3.571435 3.652988 3.486501 5.766368 6.861618 32 H 6.804055 7.493110 7.060228 9.881085 10.154817 33 H 6.164087 7.259116 7.344611 9.195296 8.874222 34 H 7.026046 8.416652 8.568585 10.317274 8.973901 35 H 3.877593 3.287721 4.353556 2.071648 2.854256 36 H 2.770914 3.245646 4.398435 3.315584 2.084167 37 H 2.142818 2.792215 4.225502 2.695312 2.568491 38 H 1.097025 2.186588 2.784464 4.287617 4.102442 39 H 2.154357 1.097507 2.134594 2.532872 4.322822 40 H 2.887422 2.145012 1.101694 4.726710 5.813382 41 H 2.710994 2.146238 1.098419 4.917845 6.191205 42 H 4.091065 3.094860 4.175929 0.971729 3.736665 43 H 4.458658 4.738615 6.129096 3.150848 0.969316 44 H 3.225233 4.416542 5.728906 4.345771 2.296617 45 H 4.486713 3.220613 1.949054 5.282728 7.238372 21 22 23 24 25 21 O 0.000000 22 O 4.118336 0.000000 23 O 6.110481 2.830214 0.000000 24 H 4.159400 4.493232 4.396306 0.000000 25 H 4.666637 6.213714 6.053596 3.058300 0.000000 26 H 6.291599 6.963212 6.168850 2.596578 3.043861 27 H 6.455231 8.314671 8.173438 3.917335 3.841423 28 H 4.882232 6.381620 6.639452 2.339308 3.950763 29 H 4.004095 6.855759 8.014935 4.042985 4.965238 30 H 4.574744 7.784705 8.696695 4.526881 4.287610 31 H 5.262437 5.084817 4.115718 2.924884 2.293815 32 H 7.698535 8.848803 7.954284 4.621592 3.514545 33 H 6.246454 8.537391 8.448177 4.616478 2.682603 34 H 6.347605 9.168754 9.969569 5.668746 6.110595 35 H 4.567619 1.990255 4.604708 6.233670 7.739327 36 H 2.607569 2.626975 5.311510 4.969355 6.541831 37 H 2.080660 3.284403 5.026853 4.469772 4.548826 38 H 2.572397 2.772554 4.133260 2.330672 4.407496 39 H 4.104650 2.080162 2.512981 3.943074 4.759819 40 H 5.120456 2.530435 2.095796 3.132872 5.648808 41 H 5.065414 3.318513 2.087745 2.383896 4.229158 42 H 5.178988 2.489956 3.977754 6.404871 7.218966 43 H 3.602331 3.984528 6.744741 6.945893 7.849427 44 H 0.971990 4.578432 6.794359 5.130147 5.433459 45 H 6.872058 3.682290 0.968806 4.622603 6.410461 26 27 28 29 30 26 H 0.000000 27 H 2.429886 0.000000 28 H 2.720473 2.384025 0.000000 29 H 4.986699 3.836982 2.504789 0.000000 30 H 4.772427 3.169703 3.046858 1.783692 0.000000 31 H 3.455618 5.317094 4.860288 6.356820 6.183344 32 H 2.222283 2.721488 4.394570 6.217012 5.375352 33 H 3.351097 2.442454 4.026535 4.793283 3.438579 34 H 5.522986 3.445478 3.482909 2.445284 2.264879 35 H 8.776484 9.873321 7.858549 7.799511 8.819207 36 H 7.524233 8.121936 6.052541 5.537982 6.661984 37 H 6.590228 7.365397 5.979723 5.774730 6.092699 38 H 4.904935 5.759166 3.732499 4.136296 5.100879 39 H 6.028716 7.587471 6.129890 6.884888 7.354587 40 H 5.286996 6.951188 5.051146 6.353112 7.313960 41 H 4.135166 6.088648 4.673437 6.259105 6.796238 42 H 8.666021 10.075338 8.418401 8.696282 9.342425 43 H 9.414712 9.927997 8.064681 7.197416 8.070650 44 H 7.229077 7.282444 5.773973 4.614473 5.129935 45 H 6.108323 8.240171 6.785582 8.395013 9.082291 31 32 33 34 35 31 H 0.000000 32 H 4.476278 0.000000 33 H 4.755257 2.585699 0.000000 34 H 7.808186 6.118766 4.773381 0.000000 35 H 6.850028 10.619037 10.001601 10.222661 0.000000 36 H 6.323074 9.343676 8.393432 7.977138 2.420398 37 H 4.437381 7.915919 6.784438 8.031557 3.833227 38 H 4.177261 6.818423 6.233632 6.402667 4.141039 39 H 3.375056 7.596570 7.338607 9.033279 3.620318 40 H 4.316990 7.372832 7.685892 8.309433 4.393943 41 H 2.588105 5.997964 6.445194 8.043105 5.302074 42 H 5.976679 10.246545 9.770754 11.041206 2.305742 43 H 7.696540 11.021754 9.780356 9.607385 2.684650 44 H 6.070183 8.549649 6.942389 6.906950 4.627112 45 H 4.395446 7.894284 8.673910 10.208145 5.451811 36 37 38 39 40 36 H 0.000000 37 H 3.044082 0.000000 38 H 2.642199 3.043876 0.000000 39 H 3.912250 2.605775 3.070957 0.000000 40 H 4.250973 4.779276 2.679485 3.037907 0.000000 41 H 5.036817 4.431027 2.940481 2.540473 1.784471 42 H 4.030960 3.537981 4.836713 2.674243 4.743775 43 H 2.309168 3.493086 4.715528 4.956638 6.217320 44 H 2.753781 2.331131 3.444962 4.668055 5.907396 45 H 6.093632 5.907298 4.714561 3.417199 2.346112 41 42 43 44 45 41 H 0.000000 42 H 4.974440 0.000000 43 H 6.808077 3.945392 0.000000 44 H 5.923482 5.294632 3.098335 0.000000 45 H 2.325406 4.910208 7.644313 7.608319 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987584 0.447507 0.040905 2 6 0 -1.888433 1.378996 -0.781675 3 6 0 -3.283041 1.406947 -0.166394 4 6 0 -3.815947 -0.023525 0.066845 5 6 0 -2.769761 -0.892983 0.777339 6 6 0 -3.170457 -2.360584 0.863803 7 8 0 0.257806 0.429230 -0.592157 8 8 0 -1.363306 2.697834 -0.788596 9 8 0 -4.152596 2.088046 -1.079449 10 8 0 -4.145009 -0.608495 -1.181248 11 8 0 -1.516409 -0.856338 0.100487 12 8 0 -4.308204 -2.434406 1.719812 13 6 0 4.268376 -0.425980 0.193985 14 6 0 3.350900 -1.636138 -0.014564 15 6 0 2.013773 -1.226595 -0.639854 16 6 0 1.366560 -0.091040 0.156198 17 6 0 2.387449 1.046313 0.375652 18 6 0 1.885531 2.152776 1.288254 19 8 0 4.668983 0.067641 -1.058544 20 8 0 3.888829 -2.636732 -0.872126 21 8 0 1.139811 -2.339926 -0.662677 22 8 0 3.589031 0.537089 0.975858 23 8 0 2.792249 3.244635 1.186675 24 1 0 -0.892366 0.849365 1.069167 25 1 0 -1.955824 0.963113 -1.796024 26 1 0 -3.226357 1.951742 0.787278 27 1 0 -4.705844 0.025473 0.716893 28 1 0 -2.652088 -0.504893 1.805185 29 1 0 -2.319276 -2.928301 1.266392 30 1 0 -3.389294 -2.725654 -0.146248 31 1 0 -0.493402 2.632066 -1.215073 32 1 0 -4.918592 2.409401 -0.578531 33 1 0 -4.502668 0.124430 -1.715084 34 1 0 -4.712424 -3.305394 1.598144 35 1 0 5.140506 -0.698133 0.807731 36 1 0 3.141521 -2.051477 0.983341 37 1 0 2.209895 -0.858843 -1.657896 38 1 0 1.016465 -0.487072 1.117476 39 1 0 2.621780 1.487370 -0.601629 40 1 0 1.830703 1.765665 2.318239 41 1 0 0.874861 2.446488 0.973923 42 1 0 5.205371 0.860274 -0.890388 43 1 0 4.670185 -3.023603 -0.448585 44 1 0 1.640993 -3.049307 -1.098980 45 1 0 2.462179 3.954491 1.757415 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3937431 0.1456350 0.1196840 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2294.5936936264 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.86247212 A.U. after 10 cycles Convg = 0.8103D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001661010 RMS 0.000242810 Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 7.29D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00242 0.00291 0.00418 0.00496 0.00523 Eigenvalues --- 0.00595 0.00648 0.01000 0.01286 0.01301 Eigenvalues --- 0.01316 0.01332 0.01339 0.01357 0.01384 Eigenvalues --- 0.01420 0.01563 0.01868 0.02863 0.02945 Eigenvalues --- 0.03169 0.03240 0.04299 0.04386 0.04514 Eigenvalues --- 0.04696 0.04742 0.04778 0.04855 0.04954 Eigenvalues --- 0.05162 0.05335 0.05398 0.05465 0.05602 Eigenvalues --- 0.05670 0.05762 0.06002 0.06063 0.06209 Eigenvalues --- 0.06439 0.06617 0.06626 0.06814 0.07043 Eigenvalues --- 0.07107 0.07269 0.07409 0.07940 0.08161 Eigenvalues --- 0.09007 0.09211 0.10618 0.10866 0.11017 Eigenvalues --- 0.11522 0.11644 0.12596 0.13553 0.13718 Eigenvalues --- 0.14247 0.15573 0.15936 0.15992 0.16000 Eigenvalues --- 0.16018 0.16025 0.16045 0.16147 0.16314 Eigenvalues --- 0.16462 0.16999 0.17604 0.17866 0.18694 Eigenvalues --- 0.19457 0.19586 0.20048 0.20139 0.20773 Eigenvalues --- 0.22036 0.22903 0.25297 0.25754 0.26545 Eigenvalues --- 0.26937 0.27029 0.27454 0.27515 0.27779 Eigenvalues --- 0.28129 0.30990 0.32401 0.34097 0.34120 Eigenvalues --- 0.34246 0.34271 0.34321 0.34368 0.34399 Eigenvalues --- 0.34427 0.34545 0.34561 0.34629 0.34729 Eigenvalues --- 0.35383 0.36499 0.37713 0.38021 0.38298 Eigenvalues --- 0.38668 0.40446 0.40814 0.41198 0.41329 Eigenvalues --- 0.41432 0.41642 0.41904 0.42022 0.42404 Eigenvalues --- 0.43632 0.50955 0.51139 0.51256 0.51268 Eigenvalues --- 0.51311 0.51345 0.51376 0.514271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.18730 0.14814 -0.28076 0.19952 -0.22218 DIIS coeff's: -0.04194 -0.00306 0.06708 -0.00508 -0.05244 DIIS coeff's: 0.00342 Cosine: 0.629 > 0.500 Length: 1.224 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.06517205 RMS(Int)= 0.00068891 Iteration 2 RMS(Cart)= 0.00153523 RMS(Int)= 0.00003866 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00003866 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90049 -0.00070 -0.00072 0.00029 -0.00045 2.90005 R2 2.64028 -0.00095 -0.00045 -0.00147 -0.00192 2.63836 R3 2.66124 0.00003 -0.00064 0.00031 -0.00033 2.66090 R4 2.09400 0.00007 0.00022 -0.00036 -0.00014 2.09386 R5 2.88100 -0.00008 -0.00040 0.00009 -0.00030 2.88070 R6 2.68257 0.00003 0.00082 0.00017 0.00098 2.68356 R7 2.07561 0.00002 -0.00005 -0.00015 -0.00020 2.07541 R8 2.91817 0.00005 -0.00041 0.00002 -0.00038 2.91778 R9 2.70811 0.00003 0.00015 0.00026 0.00041 2.70851 R10 2.07827 -0.00005 0.00011 -0.00018 -0.00007 2.07821 R11 2.90014 0.00021 -0.00058 0.00038 -0.00019 2.89995 R12 2.67796 -0.00006 -0.00014 0.00027 0.00013 2.67808 R13 2.08460 0.00002 -0.00014 0.00020 0.00006 2.08467 R14 2.87952 0.00012 -0.00049 0.00049 0.00001 2.87952 R15 2.69268 0.00003 -0.00022 -0.00022 -0.00045 2.69223 R16 2.08806 0.00002 0.00003 0.00024 0.00028 2.08834 R17 2.69421 -0.00004 0.00026 0.00004 0.00030 2.69451 R18 2.07774 -0.00001 -0.00009 -0.00003 -0.00012 2.07762 R19 2.07127 -0.00004 -0.00008 -0.00012 -0.00020 2.07108 R20 2.71230 -0.00098 -0.00072 -0.00039 -0.00111 2.71120 R21 1.83502 0.00000 -0.00017 -0.00011 -0.00027 1.83475 R22 1.83307 -0.00002 -0.00018 0.00002 -0.00016 1.83291 R23 1.84195 -0.00003 0.00001 -0.00002 -0.00001 1.84194 R24 1.82905 0.00000 -0.00014 -0.00004 -0.00018 1.82887 R25 2.89673 0.00025 -0.00005 0.00078 0.00080 2.89754 R26 2.65436 0.00001 -0.00042 0.00021 -0.00021 2.65415 R27 2.67270 0.00009 0.00053 -0.00013 0.00044 2.67315 R28 2.07987 0.00000 0.00002 0.00001 0.00003 2.07990 R29 2.89481 -0.00001 -0.00046 0.00053 0.00008 2.89489 R30 2.68977 -0.00013 0.00042 -0.00027 0.00015 2.68992 R31 2.08055 -0.00004 -0.00004 -0.00004 -0.00008 2.08048 R32 2.89200 -0.00016 -0.00189 0.00020 -0.00174 2.89026 R33 2.67504 -0.00004 -0.00003 0.00005 0.00002 2.67506 R34 2.07880 0.00002 0.00003 -0.00010 -0.00007 2.07873 R35 2.91774 -0.00051 0.00034 -0.00114 -0.00088 2.91687 R36 2.07308 0.00005 0.00055 0.00001 0.00055 2.07363 R37 2.87153 0.00011 -0.00065 0.00084 0.00019 2.87172 R38 2.71448 0.00008 -0.00015 -0.00039 -0.00055 2.71393 R39 2.07399 -0.00003 0.00000 0.00015 0.00015 2.07414 R40 2.68887 -0.00015 0.00065 -0.00017 0.00048 2.68935 R41 2.08190 0.00001 -0.00014 0.00023 0.00009 2.08199 R42 2.07571 0.00052 0.00017 0.00007 0.00024 2.07595 R43 1.83630 0.00003 -0.00002 -0.00003 -0.00005 1.83625 R44 1.83174 -0.00001 -0.00008 -0.00004 -0.00012 1.83163 R45 1.83679 -0.00000 0.00005 -0.00004 0.00001 1.83681 R46 1.83078 -0.00001 -0.00004 -0.00006 -0.00009 1.83068 A1 1.86321 -0.00050 0.00126 -0.00099 0.00029 1.86350 A2 1.94353 0.00036 -0.00021 0.00097 0.00074 1.94426 A3 1.90462 -0.00022 0.00004 0.00018 0.00022 1.90484 A4 1.91961 0.00009 -0.00121 -0.00031 -0.00152 1.91809 A5 1.92688 0.00020 -0.00054 -0.00022 -0.00077 1.92611 A6 1.90580 0.00006 0.00066 0.00034 0.00101 1.90681 A7 1.90893 -0.00002 0.00014 0.00087 0.00099 1.90992 A8 1.92764 -0.00037 -0.00059 -0.00069 -0.00126 1.92638 A9 1.87670 0.00004 0.00089 0.00009 0.00097 1.87767 A10 1.90004 0.00013 -0.00056 -0.00018 -0.00073 1.89931 A11 1.90025 0.00003 -0.00050 0.00040 -0.00010 1.90014 A12 1.94977 0.00020 0.00064 -0.00044 0.00020 1.94997 A13 1.93869 0.00002 -0.00012 0.00032 0.00016 1.93885 A14 1.88245 -0.00006 0.00030 -0.00024 0.00002 1.88247 A15 1.88799 0.00000 0.00048 -0.00071 -0.00022 1.88777 A16 1.90403 0.00015 -0.00093 0.00047 -0.00049 1.90354 A17 1.92377 -0.00013 0.00003 -0.00005 -0.00001 1.92376 A18 1.92658 0.00001 0.00033 0.00021 0.00055 1.92714 A19 1.93851 -0.00009 -0.00004 0.00029 0.00024 1.93875 A20 1.90656 0.00005 -0.00066 -0.00014 -0.00080 1.90576 A21 1.90313 -0.00001 -0.00024 -0.00006 -0.00031 1.90282 A22 1.90940 0.00004 -0.00075 0.00049 -0.00027 1.90913 A23 1.87788 0.00002 0.00107 -0.00008 0.00099 1.87887 A24 1.92838 -0.00001 0.00067 -0.00050 0.00017 1.92855 A25 1.97432 0.00005 0.00022 0.00009 0.00032 1.97464 A26 1.94458 -0.00000 -0.00049 0.00064 0.00013 1.94471 A27 1.87996 -0.00007 -0.00027 -0.00026 -0.00053 1.87943 A28 1.85774 -0.00002 -0.00018 0.00037 0.00019 1.85794 A29 1.88967 -0.00001 0.00043 -0.00078 -0.00036 1.88931 A30 1.91682 0.00004 0.00036 -0.00011 0.00025 1.91707 A31 1.86898 -0.00002 0.00014 -0.00015 -0.00002 1.86897 A32 1.89074 0.00003 0.00028 -0.00030 -0.00002 1.89072 A33 1.89759 0.00004 -0.00042 0.00041 -0.00001 1.89758 A34 1.95111 0.00001 0.00017 -0.00008 0.00009 1.95120 A35 1.95704 -0.00004 -0.00033 0.00016 -0.00019 1.95685 A36 1.89653 -0.00001 0.00021 -0.00004 0.00015 1.89668 A37 2.04550 -0.00166 -0.00537 0.00153 -0.00384 2.04165 A38 1.84482 0.00013 0.00068 -0.00004 0.00064 1.84546 A39 1.88346 0.00001 -0.00037 0.00072 0.00036 1.88381 A40 1.83089 -0.00003 -0.00049 -0.00004 -0.00053 1.83036 A41 1.95434 -0.00021 0.00063 -0.00124 -0.00064 1.95370 A42 1.88010 0.00001 0.00027 0.00013 0.00039 1.88049 A43 1.90374 0.00002 -0.00028 -0.00034 -0.00062 1.90311 A44 1.90212 -0.00015 0.00036 0.00005 0.00037 1.90249 A45 1.93363 0.00004 0.00009 0.00010 0.00020 1.93384 A46 1.97214 0.00008 -0.00038 0.00027 -0.00011 1.97203 A47 1.93709 -0.00005 0.00024 -0.00008 0.00015 1.93724 A48 1.81390 0.00006 0.00001 0.00003 0.00005 1.81395 A49 1.94648 -0.00003 0.00114 -0.00011 0.00095 1.94743 A50 1.99407 0.00004 0.00026 -0.00036 -0.00006 1.99401 A51 1.86328 0.00005 -0.00031 0.00047 0.00014 1.86342 A52 1.84616 -0.00004 -0.00061 0.00020 -0.00038 1.84577 A53 1.88056 -0.00001 -0.00030 -0.00017 -0.00045 1.88010 A54 1.93132 -0.00001 -0.00016 -0.00003 -0.00023 1.93109 A55 1.93392 -0.00015 -0.00280 0.00050 -0.00250 1.93142 A56 1.91263 0.00021 -0.00070 0.00065 -0.00001 1.91262 A57 1.88758 -0.00003 0.00075 0.00037 0.00109 1.88867 A58 1.90802 -0.00005 0.00114 -0.00095 0.00020 1.90822 A59 1.88465 0.00004 0.00081 -0.00022 0.00062 1.88527 A60 1.93700 -0.00004 0.00094 -0.00033 0.00059 1.93759 A61 1.90123 0.00070 0.00614 -0.00110 0.00512 1.90635 A62 1.89427 -0.00097 -0.00481 0.00006 -0.00463 1.88964 A63 1.91900 -0.00008 -0.00013 -0.00049 -0.00064 1.91836 A64 1.91866 0.00029 -0.00036 0.00065 0.00004 1.91870 A65 1.89958 -0.00012 -0.00007 0.00001 0.00006 1.89965 A66 1.93092 0.00020 -0.00073 0.00084 0.00013 1.93105 A67 1.98596 -0.00048 -0.00183 0.00049 -0.00123 1.98473 A68 1.92980 -0.00015 0.00125 -0.00102 0.00007 1.92987 A69 1.88666 0.00016 -0.00107 -0.00073 -0.00180 1.88486 A70 1.85823 0.00065 0.00312 -0.00012 0.00306 1.86128 A71 1.88882 -0.00015 -0.00133 0.00119 -0.00021 1.88861 A72 1.91339 -0.00002 -0.00008 0.00026 0.00019 1.91358 A73 1.88115 0.00005 -0.00044 -0.00069 -0.00112 1.88002 A74 1.89871 0.00007 -0.00034 0.00021 -0.00014 1.89856 A75 1.90367 -0.00030 0.00043 -0.00039 0.00003 1.90370 A76 1.94775 -0.00002 -0.00048 0.00052 0.00000 1.94775 A77 1.93983 -0.00002 0.00023 -0.00020 0.00002 1.93985 A78 1.89200 0.00022 0.00072 0.00053 0.00119 1.89318 A79 1.86479 -0.00002 0.00043 -0.00050 -0.00007 1.86472 A80 1.89859 -0.00006 -0.00013 -0.00022 -0.00035 1.89824 A81 1.83682 -0.00005 -0.00082 -0.00004 -0.00086 1.83595 A82 1.99566 0.00009 -0.00115 0.00031 -0.00095 1.99471 A83 1.87873 -0.00002 -0.00023 -0.00010 -0.00032 1.87840 D1 3.10937 0.00005 -0.00112 -0.00196 -0.00308 3.10630 D2 -1.08303 -0.00004 -0.00208 -0.00206 -0.00414 -1.08717 D3 1.04850 0.00000 -0.00108 -0.00297 -0.00404 1.04445 D4 1.01387 0.00004 -0.00031 -0.00152 -0.00183 1.01204 D5 3.10466 -0.00004 -0.00127 -0.00162 -0.00290 3.10176 D6 -1.04700 -0.00000 -0.00027 -0.00253 -0.00280 -1.04980 D7 -1.09123 -0.00011 -0.00104 -0.00268 -0.00371 -1.09494 D8 0.99956 -0.00020 -0.00199 -0.00279 -0.00477 0.99478 D9 3.13108 -0.00016 -0.00099 -0.00369 -0.00468 3.12641 D10 2.87262 -0.00109 -0.05509 -0.00290 -0.05796 2.81466 D11 -1.29974 -0.00091 -0.05523 -0.00250 -0.05777 -1.35751 D12 0.80452 -0.00065 -0.05557 -0.00242 -0.05798 0.74654 D13 -1.11219 0.00002 0.00015 0.00035 0.00052 -1.11167 D14 3.10915 0.00036 -0.00051 0.00117 0.00067 3.10982 D15 0.99222 0.00001 0.00050 0.00142 0.00193 0.99415 D16 -0.88142 0.00005 -0.00035 0.00293 0.00259 -0.87883 D17 -2.96714 -0.00011 0.00077 0.00232 0.00309 -2.96406 D18 1.23209 -0.00010 -0.00007 0.00260 0.00254 1.23463 D19 -2.98910 0.00043 0.00062 0.00336 0.00399 -2.98511 D20 1.20837 0.00027 0.00173 0.00275 0.00448 1.21285 D21 -0.87558 0.00029 0.00090 0.00303 0.00393 -0.87165 D22 1.16468 0.00009 0.00049 0.00376 0.00426 1.16894 D23 -0.92105 -0.00007 0.00160 0.00315 0.00476 -0.91629 D24 -3.00500 -0.00005 0.00077 0.00343 0.00421 -3.00079 D25 1.07889 -0.00002 0.01197 0.00811 0.02008 1.09896 D26 -3.10816 -0.00019 0.01142 0.00864 0.02006 -3.08811 D27 -1.00907 0.00005 0.01081 0.00875 0.01957 -0.98950 D28 0.84730 0.00000 0.00065 -0.00211 -0.00146 0.84584 D29 -1.26038 -0.00002 0.00206 -0.00280 -0.00075 -1.26113 D30 2.91379 -0.00004 0.00179 -0.00207 -0.00029 2.91350 D31 2.92009 0.00004 0.00026 -0.00192 -0.00164 2.91844 D32 0.81241 0.00001 0.00167 -0.00261 -0.00094 0.81147 D33 -1.29661 -0.00000 0.00140 -0.00188 -0.00047 -1.29708 D34 -1.24505 0.00007 0.00011 -0.00139 -0.00128 -1.24633 D35 2.93046 0.00005 0.00151 -0.00209 -0.00057 2.92988 D36 0.82144 0.00003 0.00125 -0.00135 -0.00011 0.82133 D37 -2.76593 0.00006 0.00922 0.00052 0.00978 -2.75615 D38 1.40969 -0.00001 0.00989 0.00000 0.00986 1.41955 D39 -0.70665 0.00004 0.01022 -0.00037 0.00984 -0.69680 D40 -3.00619 -0.00008 0.00014 -0.00146 -0.00131 -3.00751 D41 -0.91408 -0.00007 -0.00029 -0.00045 -0.00074 -0.91482 D42 1.18926 -0.00006 -0.00032 -0.00037 -0.00070 1.18856 D43 -0.90019 -0.00005 -0.00121 -0.00113 -0.00233 -0.90253 D44 1.19192 -0.00004 -0.00164 -0.00012 -0.00176 1.19016 D45 -2.98792 -0.00003 -0.00167 -0.00004 -0.00172 -2.98964 D46 1.19532 -0.00003 -0.00019 -0.00150 -0.00169 1.19363 D47 -2.99575 -0.00002 -0.00063 -0.00049 -0.00112 -2.99687 D48 -0.89241 -0.00001 -0.00065 -0.00041 -0.00107 -0.89348 D49 -0.62977 -0.00003 -0.00056 -0.00115 -0.00171 -0.63148 D50 -2.75511 0.00003 0.00040 -0.00173 -0.00133 -2.75645 D51 1.46379 -0.00001 -0.00086 -0.00163 -0.00249 1.46130 D52 -1.15875 0.00005 0.00040 0.00276 0.00315 -1.15560 D53 3.01736 0.00004 -0.00003 0.00310 0.00307 3.02043 D54 0.95925 0.00001 -0.00018 0.00309 0.00291 0.96216 D55 2.98327 0.00003 0.00101 0.00163 0.00265 2.98592 D56 0.87619 0.00002 0.00058 0.00198 0.00257 0.87876 D57 -1.18191 -0.00001 0.00043 0.00197 0.00241 -1.17950 D58 0.92340 -0.00001 0.00049 0.00197 0.00244 0.92584 D59 -1.18368 -0.00001 0.00006 0.00231 0.00236 -1.18132 D60 3.04139 -0.00004 -0.00009 0.00230 0.00221 3.04360 D61 1.05639 -0.00016 0.00014 0.00068 0.00081 1.05720 D62 -3.06703 -0.00011 -0.00001 0.00143 0.00142 -3.06561 D63 -1.02516 -0.00011 0.00056 0.00066 0.00122 -1.02393 D64 2.88185 -0.00015 -0.02187 -0.01132 -0.03319 2.84865 D65 -1.33305 -0.00013 -0.02134 -0.01182 -0.03318 -1.36623 D66 0.80180 -0.00016 -0.02127 -0.01182 -0.03306 0.76873 D67 2.16939 -0.00016 -0.02150 -0.00062 -0.02205 2.14734 D68 -2.02506 0.00003 -0.02118 -0.00044 -0.02175 -2.04682 D69 0.08918 -0.00038 -0.02524 0.00032 -0.02486 0.06432 D70 -1.18736 -0.00001 0.00148 -0.00193 -0.00045 -1.18781 D71 0.90502 -0.00005 0.00171 -0.00200 -0.00028 0.90474 D72 3.04592 -0.00001 0.00142 -0.00194 -0.00051 3.04542 D73 0.97311 0.00001 0.00105 -0.00179 -0.00074 0.97237 D74 3.06549 -0.00004 0.00128 -0.00186 -0.00058 3.06492 D75 -1.07679 0.00001 0.00099 -0.00180 -0.00080 -1.07759 D76 2.95858 0.00002 0.00131 -0.00167 -0.00036 2.95822 D77 -1.23223 -0.00002 0.00154 -0.00174 -0.00019 -1.23242 D78 0.90867 0.00002 0.00126 -0.00168 -0.00042 0.90826 D79 3.08689 -0.00006 -0.00063 -0.00094 -0.00159 3.08530 D80 0.96847 0.00007 -0.00065 -0.00093 -0.00155 0.96692 D81 -1.06112 -0.00003 -0.00056 -0.00109 -0.00165 -1.06277 D82 -1.07253 0.00001 0.00362 -0.00091 0.00277 -1.06976 D83 1.04681 -0.00002 0.00328 -0.00114 0.00217 1.04897 D84 -3.13492 -0.00000 0.00339 -0.00107 0.00233 -3.13259 D85 -0.90993 -0.00003 -0.00406 0.00249 -0.00152 -0.91145 D86 -3.01694 -0.00001 -0.00310 0.00294 -0.00017 -3.01710 D87 1.15256 -0.00007 -0.00425 0.00273 -0.00155 1.15102 D88 -3.08755 -0.00003 -0.00471 0.00286 -0.00178 -3.08933 D89 1.08863 -0.00001 -0.00375 0.00331 -0.00043 1.08820 D90 -1.02506 -0.00008 -0.00489 0.00310 -0.00180 -1.02686 D91 1.12951 0.00001 -0.00401 0.00289 -0.00109 1.12842 D92 -0.97749 0.00003 -0.00305 0.00333 0.00026 -0.97723 D93 -3.09118 -0.00004 -0.00420 0.00312 -0.00112 -3.09230 D94 1.14179 0.00014 0.01380 0.00843 0.02229 1.16408 D95 -2.99366 0.00010 0.01501 0.00820 0.02318 -2.97048 D96 -0.96165 0.00006 0.01426 0.00810 0.02232 -0.93933 D97 2.95446 -0.00041 0.00221 -0.00089 0.00126 2.95572 D98 0.88092 0.00018 0.00455 -0.00069 0.00378 0.88471 D99 -1.23645 -0.00016 0.00570 -0.00213 0.00355 -1.23290 D100 -1.21898 -0.00028 0.00019 -0.00039 -0.00021 -1.21920 D101 2.99066 0.00031 0.00253 -0.00018 0.00231 2.99298 D102 0.87329 -0.00003 0.00368 -0.00163 0.00209 0.87538 D103 0.89019 -0.00032 0.00251 -0.00149 0.00099 0.89118 D104 -1.18335 0.00027 0.00485 -0.00128 0.00352 -1.17983 D105 2.98246 -0.00008 0.00600 -0.00273 0.00329 2.98575 D106 -0.92083 -0.00007 0.00261 -0.00174 0.00081 -0.92002 D107 -3.04347 0.00001 0.00584 -0.00216 0.00377 -3.03970 D108 1.16272 0.00001 0.00361 -0.00107 0.00252 1.16524 D109 1.17540 -0.00091 -0.01196 0.00077 -0.01120 1.16420 D110 -3.01764 -0.00051 -0.00830 0.00022 -0.00805 -3.02569 D111 -0.92310 -0.00052 -0.00833 -0.00053 -0.00890 -0.93200 D112 -3.02998 -0.00048 -0.00763 -0.00015 -0.00775 -3.03773 D113 -0.93983 -0.00008 -0.00397 -0.00070 -0.00460 -0.94443 D114 1.15470 -0.00009 -0.00400 -0.00145 -0.00545 1.14925 D115 -0.93149 -0.00032 -0.00836 0.00083 -0.00756 -0.93905 D116 1.15866 0.00008 -0.00470 0.00027 -0.00441 1.15425 D117 -3.02999 0.00007 -0.00473 -0.00047 -0.00526 -3.03525 D118 -2.93760 0.00009 0.00477 0.00532 0.01003 -2.92756 D119 1.23097 0.00005 0.00585 0.00498 0.01078 1.24174 D120 -0.82964 -0.00007 0.00504 0.00444 0.00941 -0.82023 D121 1.21538 0.00012 0.00210 0.00638 0.00856 1.22394 D122 -0.89924 0.00008 0.00318 0.00604 0.00930 -0.88994 D123 -2.95985 -0.00005 0.00237 0.00551 0.00794 -2.95191 D124 -0.84031 -0.00012 0.00130 0.00554 0.00683 -0.83348 D125 -2.95493 -0.00016 0.00238 0.00521 0.00758 -2.94736 D126 1.26764 -0.00029 0.00157 0.00467 0.00621 1.27386 D127 1.07287 -0.00002 -0.00154 0.00176 0.00012 1.07299 D128 -3.04493 -0.00028 -0.00097 0.00166 0.00065 -3.04427 D129 -1.00555 -0.00011 -0.00094 0.00313 0.00218 -1.00337 D130 3.12486 -0.00012 0.01059 0.00120 0.01178 3.13664 D131 -1.07461 -0.00002 0.00960 0.00133 0.01090 -1.06371 D132 1.03972 0.00023 0.01017 0.00222 0.01243 1.05215 Item Value Threshold Converged? Maximum Force 0.001661 0.002500 YES RMS Force 0.000243 0.001667 YES Maximum Displacement 0.259765 0.010000 NO RMS Displacement 0.065591 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534638 0.000000 3 C 2.497069 1.524400 0.000000 4 C 2.867012 2.530129 1.544024 0.000000 5 C 2.347632 2.892355 2.538415 1.534586 0.000000 6 C 3.650133 4.282365 3.907611 2.552371 1.523778 7 O 1.396159 2.353901 3.697394 4.149429 3.573890 8 O 2.426752 1.420077 2.395258 3.761587 4.160489 9 O 3.736990 2.391257 1.433284 2.425700 3.774075 10 O 3.545066 3.033056 2.414760 1.417181 2.409785 11 O 1.408090 2.432000 2.884027 2.445762 1.424667 12 O 4.705891 5.161820 4.398994 2.962744 2.373096 13 C 5.326125 6.477517 7.767577 8.102693 7.093310 14 C 4.802105 6.094084 7.294668 7.354819 6.217836 15 C 3.493765 4.706830 5.938336 6.000073 4.990219 16 C 2.413508 3.681221 4.886297 5.191564 4.275000 17 C 3.446774 4.410633 5.688161 6.306624 5.553171 18 C 3.569306 4.306945 5.378036 6.224082 5.634942 19 O 5.776431 6.693463 8.113916 8.563304 7.726332 20 O 5.830060 7.052962 8.268917 8.197153 7.062916 21 O 3.560193 4.824431 5.829091 5.527834 4.383208 22 O 4.670504 5.782373 6.996858 7.489676 6.554015 23 O 4.841571 5.335740 6.441345 7.448556 6.988138 24 H 1.108023 2.167452 2.750964 3.213290 2.578670 25 H 2.139991 1.098258 2.147769 2.813218 3.277794 26 H 2.800376 2.139693 1.099740 2.183433 2.881749 27 H 3.802783 3.466005 2.170569 1.103157 2.144427 28 H 2.604587 3.288143 2.817162 2.146272 1.105102 29 H 3.830379 4.789753 4.666766 3.481082 2.141114 30 H 3.983131 4.417751 4.135348 2.745407 2.143634 31 H 2.576611 1.925404 3.221766 4.443285 4.649813 32 H 4.437051 3.205574 1.962458 2.752529 4.170372 33 H 3.942027 3.046733 2.350858 1.915081 3.201357 34 H 5.509290 5.954874 5.216607 3.714713 3.200654 35 H 6.275264 7.482171 8.720043 9.021221 7.933615 36 H 4.901757 6.329491 7.370700 7.316400 6.039061 37 H 3.844469 4.775659 6.140808 6.323075 5.520877 38 H 2.452139 3.919996 4.852265 4.985273 3.861251 39 H 3.817072 4.495605 5.912969 6.644034 6.066668 40 H 3.861740 4.790880 5.650654 6.351487 5.604426 41 H 2.888772 3.364236 4.386724 5.369787 4.987684 42 H 6.279573 7.104744 8.532114 9.116972 8.345299 43 H 6.639279 7.915307 9.104836 9.016875 7.816627 44 H 4.505511 5.706195 6.723306 6.356969 5.221585 45 H 5.216171 5.576814 6.519471 7.617146 7.254620 6 7 8 9 10 6 C 0.000000 7 O 4.651357 0.000000 8 O 5.619259 2.796107 0.000000 9 O 4.952623 4.736009 2.872182 0.000000 10 O 2.865078 4.557868 4.339391 2.696457 0.000000 11 O 2.362458 2.295688 3.666664 4.124049 2.933613 12 O 1.425873 5.862749 6.424431 5.318757 3.431086 13 C 7.751001 4.175552 6.478194 8.866891 8.547492 14 C 6.640670 3.764360 6.430533 8.449510 7.692196 15 C 5.512169 2.417176 5.183933 7.032153 6.242395 16 C 5.154110 1.434703 3.981703 6.051053 5.713765 17 C 6.582485 2.414388 4.198410 6.744910 6.914805 18 C 6.863208 3.012640 3.767786 6.409100 7.060978 19 O 8.437325 4.454152 6.582267 9.050151 8.846213 20 O 7.266993 4.763791 7.493742 9.355138 8.333517 21 O 4.549242 2.911445 5.644717 6.950772 5.638911 22 O 7.416276 3.680047 5.613455 8.121714 8.123830 23 O 8.255372 4.168140 4.504412 7.302590 8.244448 24 H 3.941692 2.062357 2.659514 4.099156 4.215924 25 H 4.430877 2.574184 2.092217 2.567745 2.765805 26 H 4.313549 4.046059 2.549117 2.088892 3.356980 27 H 2.841452 5.147772 4.535388 2.790033 2.078522 28 H 2.144249 3.882110 4.313816 4.158485 3.340215 29 H 1.099430 4.621654 6.064855 5.833369 3.836542 30 H 1.095966 4.839558 5.826356 4.963278 2.477625 31 H 6.039748 2.420760 0.970907 3.696610 4.879995 32 H 5.286057 5.540535 3.569648 0.969934 3.177893 33 H 3.822028 4.898241 4.165938 2.090735 0.974714 34 H 1.952149 6.588760 7.266325 6.026972 3.893007 35 H 8.524525 5.202074 7.459090 9.863797 9.523137 36 H 6.368238 4.114873 6.737988 8.631245 7.786710 37 H 6.096394 2.575615 5.151942 7.065270 6.388665 38 H 4.667197 2.082051 4.347452 6.160438 5.693009 39 H 7.122654 2.586467 4.144170 6.793437 7.088084 40 H 6.756600 3.560992 4.409636 6.808873 7.329522 41 H 6.339805 2.608387 2.717314 5.355953 6.224674 42 H 9.160648 4.977009 6.805205 9.427301 9.466066 43 H 7.969657 5.606030 8.318277 10.233092 9.208625 44 H 5.203637 3.783153 6.522269 7.792544 6.338484 45 H 8.588867 4.761100 4.616538 7.327996 8.512520 11 12 13 14 15 11 O 0.000000 12 O 3.592826 0.000000 13 C 5.823298 8.969834 0.000000 14 C 4.944127 7.902360 1.533311 0.000000 15 C 3.625071 6.843692 2.534883 1.531912 0.000000 16 C 3.008838 6.360954 2.920119 2.517838 1.529458 17 C 4.381008 7.710990 2.394742 2.874945 2.516239 18 C 4.737636 7.798001 3.679352 4.266538 3.891592 19 O 6.366556 9.732494 1.404516 2.393499 2.984328 20 O 5.770786 8.578943 2.483944 1.423444 2.357354 21 O 3.124647 5.909896 3.767266 2.409240 1.415579 22 O 5.401223 8.528697 1.414568 2.400976 2.865611 23 O 6.080055 9.185052 4.084380 5.060249 4.889834 24 H 2.058960 4.783771 5.363622 4.987160 3.917612 25 H 2.667128 5.427839 6.682731 6.201638 4.717460 26 H 3.360354 4.611443 7.862026 7.507329 6.279435 27 H 3.366403 2.684345 9.005228 8.258536 6.966575 28 H 2.078366 2.545103 7.108532 6.347707 5.284469 29 H 2.510549 2.099040 7.172380 5.974249 5.017831 30 H 2.656427 2.100261 8.046498 6.872512 5.645151 31 H 3.873034 6.991951 5.806440 5.865123 4.658501 32 H 4.766759 5.399708 9.627090 9.220060 7.838810 33 H 3.629416 4.285928 9.007901 8.263784 6.776842 34 H 4.294842 0.967796 9.584000 8.421783 7.388199 35 H 6.724249 9.691912 1.100633 2.181981 3.486878 36 H 4.917193 7.525735 2.130031 1.100941 2.141399 37 H 4.099973 7.474876 2.803997 2.147127 1.100016 38 H 2.811411 5.758996 3.377281 2.832634 2.151134 39 H 4.816460 8.315997 2.644935 3.256122 2.776371 40 H 4.864148 7.577113 3.906204 4.399097 4.215830 41 H 4.201750 7.223462 4.513931 4.872002 4.164403 42 H 7.018193 10.420089 1.925523 3.230663 3.822052 43 H 6.574641 9.232098 2.715583 1.962940 3.210930 44 H 4.008302 6.559299 3.931192 2.468126 1.915672 45 H 6.500575 9.403912 4.991687 5.932610 5.724401 16 17 18 19 20 16 C 0.000000 17 C 1.543539 0.000000 18 C 2.564908 1.519650 0.000000 19 O 3.522850 2.867076 4.196217 0.000000 20 O 3.725956 4.166692 5.623131 2.820298 0.000000 21 O 2.403461 3.754447 4.953599 4.291098 2.772320 22 O 2.450103 1.436149 2.371085 2.350655 3.685605 23 O 3.768589 2.377177 1.423143 4.319983 6.328832 24 H 2.584747 3.366864 3.109448 6.000882 6.176291 25 H 3.998280 4.821639 4.990853 6.728770 6.977341 26 H 5.046678 5.684846 5.109011 8.323447 8.608220 27 H 6.104452 7.182553 6.960102 9.544789 9.132620 28 H 4.366938 5.497366 5.353488 7.883416 7.335734 29 H 4.821176 6.286263 6.695764 7.961398 6.550002 30 H 5.483476 6.956030 7.379193 8.586440 7.336882 31 H 3.549204 3.591004 3.351555 5.771161 6.887201 32 H 6.790509 7.458071 6.987026 9.878683 10.171142 33 H 6.177437 7.244233 7.301706 9.200987 8.926142 34 H 7.062987 8.471717 8.655611 10.333246 8.972625 35 H 3.875698 3.287189 4.356632 2.071670 2.854890 36 H 2.766794 3.244022 4.400164 3.315424 2.084043 37 H 2.142449 2.789896 4.221453 2.696878 2.569956 38 H 1.097317 2.186495 2.786109 4.286014 4.098126 39 H 2.152664 1.097585 2.134584 2.531734 4.317781 40 H 2.891072 2.145033 1.101743 4.725314 5.816290 41 H 2.705731 2.146447 1.098546 4.919196 6.186929 42 H 4.091157 3.094570 4.176327 0.971701 3.736564 43 H 4.454840 4.741536 6.133733 3.165638 0.969255 44 H 3.223976 4.414856 5.727531 4.345050 2.294876 45 H 4.485055 3.220037 1.949025 5.282257 7.238667 21 22 23 24 25 21 O 0.000000 22 O 4.120130 0.000000 23 O 6.108467 2.837561 0.000000 24 H 4.094251 4.481375 4.440660 0.000000 25 H 4.738827 6.189983 5.954193 3.058584 0.000000 26 H 6.273106 6.932321 6.144064 2.601049 3.043242 27 H 6.449312 8.323650 8.179617 3.920020 3.842737 28 H 4.815459 6.410393 6.714408 2.339580 3.951481 29 H 3.952841 6.936472 8.110662 4.042353 4.970411 30 H 4.593948 7.844750 8.734497 4.526803 4.292776 31 H 5.299778 5.020140 3.970111 2.934533 2.288002 32 H 7.725284 8.808570 7.867159 4.623893 3.512600 33 H 6.312887 8.535612 8.381118 4.617721 2.684592 34 H 6.327530 9.245953 10.052466 5.670783 6.101017 35 H 4.568286 1.990503 4.614798 6.203318 7.739976 36 H 2.607061 2.628357 5.318177 4.903585 6.569517 37 H 2.081051 3.284994 5.019085 4.448577 4.588980 38 H 2.572805 2.770273 4.135396 2.272778 4.415236 39 H 4.099800 2.080103 2.508918 3.970146 4.720926 40 H 5.127130 2.529581 2.096058 3.149085 5.586257 41 H 5.057991 3.319821 2.088080 2.440453 4.131824 42 H 5.179340 2.489211 3.978783 6.410956 7.204826 43 H 3.592824 3.991182 6.756799 6.886590 7.895282 44 H 0.971997 4.579024 6.792024 5.065719 5.516303 45 H 6.870619 3.685062 0.968757 4.677919 6.301710 26 27 28 29 30 26 H 0.000000 27 H 2.429358 0.000000 28 H 2.720382 2.384827 0.000000 29 H 4.986692 3.836799 2.503556 0.000000 30 H 4.773663 3.171341 3.046777 1.783647 0.000000 31 H 3.457444 5.317775 4.865430 6.364585 6.187561 32 H 2.220539 2.726825 4.397213 6.221400 5.382412 33 H 3.349812 2.441292 4.025935 4.794978 3.441488 34 H 5.512134 3.427258 3.485945 2.458100 2.255423 35 H 8.743395 9.878400 7.862569 7.860591 8.878870 36 H 7.477698 8.122684 6.025692 5.592269 6.739335 37 H 6.597054 7.360455 5.947347 5.728693 6.069932 38 H 4.862903 5.771134 3.742541 4.226614 5.186068 39 H 6.035325 7.591911 6.158210 6.911493 7.356527 40 H 5.236912 6.973375 5.136806 6.499919 7.409320 41 H 4.110648 6.093495 4.744778 6.340491 6.827344 42 H 8.665594 10.079970 8.433230 8.720831 9.353966 43 H 9.383490 9.916240 8.011023 7.177284 8.095688 44 H 7.214382 7.275228 5.698765 4.540458 5.138036 45 H 6.082214 8.252101 6.878012 8.508373 9.130298 31 32 33 34 35 31 H 0.000000 32 H 4.467203 0.000000 33 H 4.751430 2.589111 0.000000 34 H 7.804492 6.103901 4.749435 0.000000 35 H 6.812372 10.592286 10.019397 10.289769 0.000000 36 H 6.298054 9.327404 8.438213 8.040317 2.420945 37 H 4.489750 7.940620 6.809198 7.999598 3.834864 38 H 4.130999 6.793591 6.262410 6.482208 4.135739 39 H 3.347249 7.575995 7.311279 9.055350 3.619659 40 H 4.177416 7.292413 7.663052 8.442202 4.393777 41 H 2.431822 5.919881 6.384302 8.109217 5.303254 42 H 5.964935 10.233039 9.762786 11.067949 2.306307 43 H 7.713576 11.027434 9.828412 9.607926 2.695176 44 H 6.119980 8.587021 7.018911 6.870205 4.626447 45 H 4.232648 7.793542 8.599953 10.308486 5.456987 36 37 38 39 40 36 H 0.000000 37 H 3.044396 0.000000 38 H 2.635030 3.043973 0.000000 39 H 3.908470 2.598664 3.070232 0.000000 40 H 4.256007 4.780241 2.686866 3.037396 0.000000 41 H 5.032629 4.423743 2.937526 2.543059 1.785377 42 H 4.031075 3.538595 4.834765 2.674259 4.739980 43 H 2.301265 3.497836 4.705050 4.960312 6.221251 44 H 2.752259 2.331879 3.443789 4.662183 5.912840 45 H 6.097251 5.901236 4.716413 3.416430 2.342243 41 42 43 44 45 41 H 0.000000 42 H 4.977131 0.000000 43 H 6.807273 3.961882 0.000000 44 H 5.916128 5.293779 3.086235 0.000000 45 H 2.329821 4.909552 7.653093 7.606331 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984161 0.419395 0.051455 2 6 0 -1.873919 1.398574 -0.726139 3 6 0 -3.266741 1.419441 -0.106942 4 6 0 -3.818484 -0.011999 0.067904 5 6 0 -2.782419 -0.925005 0.737190 6 6 0 -3.203740 -2.389112 0.765055 7 8 0 0.257221 0.408704 -0.587386 8 8 0 -1.329718 2.709207 -0.674132 9 8 0 -4.129071 2.149041 -0.989198 10 8 0 -4.158364 -0.538760 -1.203082 11 8 0 -1.531221 -0.878066 0.057502 12 8 0 -4.341759 -2.481329 1.619176 13 6 0 4.272659 -0.424307 0.198475 14 6 0 3.353717 -1.640371 0.031809 15 6 0 2.013905 -1.251601 -0.601054 16 6 0 1.371553 -0.093416 0.163954 17 6 0 2.391904 1.051368 0.339644 18 6 0 1.889687 2.189098 1.212962 19 8 0 4.668675 0.028135 -1.070829 20 8 0 3.888231 -2.668008 -0.795506 21 8 0 1.140521 -2.365514 -0.584928 22 8 0 3.596563 0.564254 0.951232 23 8 0 2.788117 3.282062 1.059363 24 1 0 -0.877503 0.775787 1.095162 25 1 0 -1.949441 1.030412 -1.758090 26 1 0 -3.200752 1.923197 0.868405 27 1 0 -4.706251 0.022204 0.721858 28 1 0 -2.655959 -0.581381 1.779869 29 1 0 -2.360308 -2.984480 1.143084 30 1 0 -3.428847 -2.709951 -0.258434 31 1 0 -0.469659 2.655161 -1.121389 32 1 0 -4.885416 2.467225 -0.472020 33 1 0 -4.508524 0.221016 -1.703278 34 1 0 -4.775914 -3.327879 1.441716 35 1 0 5.146911 -0.676975 0.817537 36 1 0 3.147937 -2.023904 1.043061 37 1 0 2.204865 -0.914903 -1.630716 38 1 0 1.029486 -0.459891 1.140064 39 1 0 2.620729 1.457122 -0.654186 40 1 0 1.847824 1.842303 2.257863 41 1 0 0.874153 2.463381 0.896320 42 1 0 5.204791 0.826323 -0.930547 43 1 0 4.658927 -3.055065 -0.353162 44 1 0 1.641362 -3.087918 -0.999740 45 1 0 2.464256 4.008024 1.613062 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3947659 0.1465401 0.1188084 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2295.3902554790 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.86259963 A.U. after 11 cycles Convg = 0.4045D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000679092 RMS 0.000068686 Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.02D-01 RLast= 1.42D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00241 0.00292 0.00414 0.00496 0.00525 Eigenvalues --- 0.00586 0.00682 0.00997 0.01288 0.01298 Eigenvalues --- 0.01318 0.01332 0.01337 0.01357 0.01385 Eigenvalues --- 0.01415 0.01565 0.01866 0.02861 0.02915 Eigenvalues --- 0.03159 0.03248 0.04278 0.04389 0.04521 Eigenvalues --- 0.04717 0.04742 0.04774 0.04854 0.04947 Eigenvalues --- 0.05172 0.05396 0.05408 0.05484 0.05588 Eigenvalues --- 0.05669 0.05761 0.06014 0.06062 0.06213 Eigenvalues --- 0.06438 0.06595 0.06611 0.06838 0.07043 Eigenvalues --- 0.07108 0.07262 0.07409 0.07880 0.08069 Eigenvalues --- 0.09003 0.09147 0.10617 0.10861 0.11014 Eigenvalues --- 0.11476 0.11654 0.12319 0.13553 0.13705 Eigenvalues --- 0.14172 0.15545 0.15915 0.15991 0.15998 Eigenvalues --- 0.16016 0.16018 0.16040 0.16132 0.16281 Eigenvalues --- 0.16446 0.17054 0.17574 0.17789 0.18687 Eigenvalues --- 0.19328 0.19505 0.20006 0.20125 0.20601 Eigenvalues --- 0.22030 0.22646 0.25206 0.25837 0.26489 Eigenvalues --- 0.26960 0.27032 0.27456 0.27518 0.27608 Eigenvalues --- 0.27859 0.30789 0.32188 0.34094 0.34137 Eigenvalues --- 0.34253 0.34281 0.34330 0.34366 0.34400 Eigenvalues --- 0.34437 0.34544 0.34569 0.34636 0.34732 Eigenvalues --- 0.35385 0.36327 0.37714 0.38079 0.38294 Eigenvalues --- 0.38475 0.40058 0.40916 0.41198 0.41320 Eigenvalues --- 0.41442 0.41658 0.41931 0.42026 0.42907 Eigenvalues --- 0.45338 0.50971 0.51139 0.51260 0.51269 Eigenvalues --- 0.51316 0.51345 0.51376 0.514081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.408 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.81336 0.41492 -0.10964 -0.09964 0.02357 DIIS coeff's: -0.03882 -0.01541 -0.00151 0.01317 Cosine: 0.676 > 0.500 Length: 1.209 GDIIS step was calculated using 9 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00689916 RMS(Int)= 0.00001093 Iteration 2 RMS(Cart)= 0.00002725 RMS(Int)= 0.00000668 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000668 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90005 0.00011 -0.00028 0.00074 0.00046 2.90051 R2 2.63836 0.00018 0.00024 -0.00036 -0.00012 2.63824 R3 2.66090 0.00008 0.00028 0.00008 0.00036 2.66126 R4 2.09386 -0.00001 -0.00022 0.00006 -0.00016 2.09370 R5 2.88070 0.00006 -0.00014 0.00007 -0.00006 2.88063 R6 2.68356 0.00009 0.00019 0.00018 0.00038 2.68394 R7 2.07541 -0.00001 -0.00005 -0.00006 -0.00011 2.07530 R8 2.91778 0.00014 -0.00008 -0.00006 -0.00014 2.91765 R9 2.70851 0.00003 -0.00007 0.00006 -0.00001 2.70850 R10 2.07821 -0.00006 0.00016 -0.00014 0.00001 2.07822 R11 2.89995 0.00008 -0.00042 0.00017 -0.00025 2.89969 R12 2.67808 0.00005 0.00029 0.00002 0.00031 2.67840 R13 2.08467 -0.00004 -0.00001 -0.00005 -0.00006 2.08460 R14 2.87952 0.00015 -0.00024 0.00045 0.00022 2.87974 R15 2.69223 0.00010 -0.00006 0.00008 0.00002 2.69225 R16 2.08834 -0.00002 -0.00000 0.00002 0.00001 2.08835 R17 2.69451 -0.00003 0.00020 -0.00010 0.00010 2.69461 R18 2.07762 -0.00002 -0.00001 -0.00002 -0.00003 2.07759 R19 2.07108 -0.00003 0.00001 -0.00007 -0.00006 2.07101 R20 2.71120 0.00007 0.00007 -0.00016 -0.00010 2.71110 R21 1.83475 0.00003 -0.00002 -0.00001 -0.00002 1.83473 R22 1.83291 0.00001 0.00004 -0.00002 0.00001 1.83292 R23 1.84194 -0.00004 -0.00009 -0.00012 -0.00021 1.84174 R24 1.82887 0.00002 -0.00001 -0.00001 -0.00002 1.82885 R25 2.89754 0.00003 -0.00022 0.00016 -0.00007 2.89747 R26 2.65415 0.00003 0.00021 -0.00003 0.00018 2.65433 R27 2.67315 0.00008 -0.00020 -0.00000 -0.00020 2.67294 R28 2.07990 -0.00004 0.00001 -0.00007 -0.00006 2.07984 R29 2.89489 0.00014 -0.00044 0.00048 0.00004 2.89493 R30 2.68992 -0.00005 0.00030 -0.00024 0.00006 2.68998 R31 2.08048 -0.00002 -0.00003 -0.00005 -0.00008 2.08040 R32 2.89026 0.00025 0.00014 0.00041 0.00055 2.89081 R33 2.67506 -0.00007 0.00036 -0.00020 0.00015 2.67521 R34 2.07873 0.00003 -0.00009 0.00009 -0.00000 2.07873 R35 2.91687 0.00007 0.00017 0.00010 0.00029 2.91716 R36 2.07363 -0.00001 0.00004 0.00002 0.00006 2.07369 R37 2.87172 0.00016 -0.00015 0.00061 0.00046 2.87218 R38 2.71393 0.00018 -0.00020 0.00039 0.00019 2.71411 R39 2.07414 -0.00003 0.00004 -0.00004 0.00000 2.07414 R40 2.68935 -0.00002 0.00037 -0.00010 0.00028 2.68963 R41 2.08199 -0.00004 -0.00003 -0.00003 -0.00007 2.08193 R42 2.07595 0.00007 -0.00008 0.00024 0.00016 2.07611 R43 1.83625 0.00005 -0.00002 0.00007 0.00005 1.83630 R44 1.83163 0.00003 -0.00000 0.00000 0.00000 1.83163 R45 1.83681 0.00003 -0.00001 -0.00000 -0.00002 1.83679 R46 1.83068 0.00006 0.00001 0.00002 0.00003 1.83072 A1 1.86350 -0.00001 0.00006 -0.00032 -0.00026 1.86324 A2 1.94426 -0.00006 0.00025 0.00022 0.00047 1.94473 A3 1.90484 -0.00005 -0.00065 0.00027 -0.00038 1.90446 A4 1.91809 0.00010 0.00022 -0.00062 -0.00040 1.91768 A5 1.92611 0.00003 0.00017 0.00054 0.00071 1.92682 A6 1.90681 -0.00002 -0.00004 -0.00008 -0.00012 1.90669 A7 1.90992 0.00010 -0.00011 0.00112 0.00100 1.91092 A8 1.92638 -0.00007 -0.00043 -0.00029 -0.00072 1.92566 A9 1.87767 -0.00001 0.00017 -0.00005 0.00013 1.87780 A10 1.89931 -0.00000 -0.00011 -0.00019 -0.00030 1.89900 A11 1.90014 -0.00003 0.00022 -0.00018 0.00004 1.90018 A12 1.94997 0.00001 0.00027 -0.00036 -0.00009 1.94988 A13 1.93885 -0.00000 -0.00014 -0.00004 -0.00018 1.93868 A14 1.88247 -0.00003 0.00031 -0.00013 0.00018 1.88265 A15 1.88777 0.00001 -0.00006 -0.00019 -0.00025 1.88752 A16 1.90354 0.00009 0.00021 0.00061 0.00082 1.90435 A17 1.92376 -0.00002 -0.00007 -0.00034 -0.00041 1.92335 A18 1.92714 -0.00004 -0.00026 0.00010 -0.00016 1.92698 A19 1.93875 -0.00006 -0.00015 -0.00057 -0.00071 1.93803 A20 1.90576 0.00008 0.00028 0.00038 0.00066 1.90642 A21 1.90282 0.00004 -0.00022 0.00060 0.00037 1.90319 A22 1.90913 -0.00002 -0.00045 0.00001 -0.00044 1.90869 A23 1.87887 -0.00000 0.00037 -0.00030 0.00007 1.87894 A24 1.92855 -0.00004 0.00016 -0.00013 0.00004 1.92859 A25 1.97464 -0.00009 0.00018 -0.00051 -0.00034 1.97430 A26 1.94471 0.00004 -0.00051 0.00049 -0.00001 1.94470 A27 1.87943 0.00002 0.00013 -0.00013 -0.00000 1.87943 A28 1.85794 0.00002 -0.00001 -0.00000 -0.00002 1.85792 A29 1.88931 0.00002 0.00009 -0.00004 0.00005 1.88936 A30 1.91707 -0.00001 0.00014 0.00020 0.00035 1.91741 A31 1.86897 0.00019 0.00003 0.00043 0.00046 1.86943 A32 1.89072 -0.00001 0.00001 -0.00002 -0.00001 1.89070 A33 1.89758 -0.00001 0.00001 0.00009 0.00010 1.89767 A34 1.95120 -0.00010 -0.00004 -0.00034 -0.00038 1.95081 A35 1.95685 -0.00007 0.00002 -0.00015 -0.00013 1.95672 A36 1.89668 0.00001 -0.00002 0.00001 -0.00001 1.89667 A37 2.04165 0.00068 0.00078 0.00163 0.00241 2.04406 A38 1.84546 0.00007 0.00027 0.00011 0.00038 1.84583 A39 1.88381 0.00004 -0.00031 0.00041 0.00009 1.88391 A40 1.83036 0.00003 0.00019 0.00020 0.00039 1.83075 A41 1.95370 0.00004 0.00065 -0.00001 0.00064 1.95434 A42 1.88049 0.00001 -0.00008 0.00023 0.00014 1.88064 A43 1.90311 0.00007 -0.00010 0.00014 0.00004 1.90315 A44 1.90249 -0.00002 0.00037 -0.00051 -0.00014 1.90235 A45 1.93384 -0.00004 -0.00002 -0.00004 -0.00006 1.93378 A46 1.97203 -0.00001 -0.00031 0.00033 0.00002 1.97206 A47 1.93724 -0.00003 0.00012 -0.00020 -0.00007 1.93717 A48 1.81395 0.00004 -0.00006 0.00027 0.00021 1.81416 A49 1.94743 -0.00002 -0.00026 0.00010 -0.00015 1.94729 A50 1.99401 -0.00004 -0.00030 0.00023 -0.00007 1.99394 A51 1.86342 0.00002 0.00005 -0.00006 -0.00002 1.86341 A52 1.84577 0.00008 0.00022 0.00010 0.00031 1.84609 A53 1.88010 -0.00003 0.00032 -0.00036 -0.00004 1.88007 A54 1.93109 -0.00002 -0.00001 -0.00004 -0.00004 1.93104 A55 1.93142 0.00005 0.00049 0.00040 0.00089 1.93232 A56 1.91262 -0.00006 -0.00010 0.00000 -0.00012 1.91250 A57 1.88867 0.00002 -0.00031 0.00040 0.00010 1.88877 A58 1.90822 0.00006 -0.00010 -0.00031 -0.00040 1.90782 A59 1.88527 -0.00005 0.00007 -0.00042 -0.00035 1.88492 A60 1.93759 -0.00002 -0.00004 -0.00007 -0.00011 1.93748 A61 1.90635 0.00005 -0.00007 -0.00027 -0.00032 1.90602 A62 1.88964 -0.00000 0.00010 0.00056 0.00062 1.89027 A63 1.91836 -0.00001 0.00015 -0.00056 -0.00038 1.91798 A64 1.91870 0.00000 0.00019 0.00069 0.00090 1.91960 A65 1.89965 -0.00002 -0.00036 -0.00019 -0.00055 1.89909 A66 1.93105 -0.00002 -0.00004 -0.00023 -0.00027 1.93078 A67 1.98473 0.00001 0.00000 0.00000 -0.00002 1.98471 A68 1.92987 -0.00008 0.00048 -0.00034 0.00017 1.93004 A69 1.88486 0.00007 0.00004 -0.00000 0.00003 1.88490 A70 1.86128 0.00012 -0.00056 0.00091 0.00034 1.86162 A71 1.88861 -0.00008 0.00008 -0.00022 -0.00014 1.88847 A72 1.91358 -0.00005 -0.00003 -0.00036 -0.00041 1.91317 A73 1.88002 0.00013 0.00003 -0.00002 0.00001 1.88003 A74 1.89856 -0.00005 -0.00007 -0.00026 -0.00033 1.89823 A75 1.90370 0.00002 0.00044 -0.00007 0.00037 1.90408 A76 1.94775 -0.00004 -0.00018 0.00013 -0.00005 1.94770 A77 1.93985 -0.00012 -0.00028 -0.00038 -0.00066 1.93920 A78 1.89318 0.00006 0.00008 0.00058 0.00066 1.89384 A79 1.86472 -0.00002 -0.00009 -0.00018 -0.00026 1.86445 A80 1.89824 -0.00002 -0.00012 -0.00006 -0.00019 1.89806 A81 1.83595 0.00003 0.00005 0.00006 0.00011 1.83606 A82 1.99471 0.00011 0.00018 0.00013 0.00031 1.99502 A83 1.87840 -0.00000 -0.00007 -0.00006 -0.00013 1.87827 D1 3.10630 -0.00001 -0.00049 -0.00296 -0.00345 3.10284 D2 -1.08717 0.00001 -0.00097 -0.00268 -0.00364 -1.09081 D3 1.04445 -0.00002 -0.00079 -0.00333 -0.00412 1.04034 D4 1.01204 -0.00009 -0.00094 -0.00213 -0.00307 1.00897 D5 3.10176 -0.00007 -0.00141 -0.00184 -0.00326 3.09850 D6 -1.04980 -0.00010 -0.00123 -0.00250 -0.00373 -1.05353 D7 -1.09494 0.00001 -0.00061 -0.00235 -0.00296 -1.09790 D8 0.99478 0.00002 -0.00108 -0.00207 -0.00315 0.99163 D9 3.12641 -0.00001 -0.00090 -0.00272 -0.00362 3.12278 D10 2.81466 -0.00003 -0.00346 -0.00093 -0.00439 2.81027 D11 -1.35751 -0.00006 -0.00300 -0.00121 -0.00421 -1.36172 D12 0.74654 0.00001 -0.00281 -0.00136 -0.00417 0.74237 D13 -1.11167 0.00009 0.00107 0.00191 0.00298 -1.10868 D14 3.10982 0.00008 0.00071 0.00257 0.00327 3.11309 D15 0.99415 -0.00001 0.00038 0.00234 0.00272 0.99688 D16 -0.87883 0.00000 -0.00058 0.00098 0.00040 -0.87842 D17 -2.96406 -0.00009 -0.00095 0.00035 -0.00060 -2.96466 D18 1.23463 -0.00002 -0.00078 0.00041 -0.00037 1.23426 D19 -2.98511 0.00003 0.00009 0.00078 0.00087 -2.98424 D20 1.21285 -0.00006 -0.00028 0.00015 -0.00014 1.21271 D21 -0.87165 0.00000 -0.00011 0.00021 0.00009 -0.87156 D22 1.16894 0.00003 -0.00031 0.00145 0.00114 1.17009 D23 -0.91629 -0.00006 -0.00068 0.00082 0.00014 -0.91615 D24 -3.00079 0.00001 -0.00051 0.00088 0.00037 -3.00042 D25 1.09896 -0.00005 0.00084 0.00186 0.00270 1.10166 D26 -3.08811 0.00003 0.00036 0.00293 0.00329 -3.08481 D27 -0.98950 0.00000 0.00073 0.00235 0.00308 -0.98642 D28 0.84584 -0.00001 0.00162 0.00020 0.00181 0.84765 D29 -1.26113 -0.00000 0.00208 0.00030 0.00238 -1.25875 D30 2.91350 -0.00003 0.00185 -0.00014 0.00170 2.91520 D31 2.91844 0.00001 0.00205 0.00039 0.00244 2.92088 D32 0.81147 0.00002 0.00251 0.00049 0.00300 0.81448 D33 -1.29708 -0.00001 0.00228 0.00005 0.00233 -1.29476 D34 -1.24633 -0.00001 0.00182 0.00069 0.00251 -1.24382 D35 2.92988 0.00000 0.00229 0.00079 0.00308 2.93296 D36 0.82133 -0.00002 0.00205 0.00035 0.00240 0.82373 D37 -2.75615 0.00002 -0.00272 0.00111 -0.00161 -2.75776 D38 1.41955 -0.00001 -0.00286 0.00089 -0.00198 1.41757 D39 -0.69680 -0.00001 -0.00275 0.00086 -0.00190 -0.69870 D40 -3.00751 -0.00002 -0.00068 -0.00143 -0.00211 -3.00961 D41 -0.91482 -0.00003 -0.00094 -0.00144 -0.00238 -0.91720 D42 1.18856 -0.00000 -0.00099 -0.00097 -0.00196 1.18660 D43 -0.90253 0.00002 -0.00071 -0.00131 -0.00202 -0.90455 D44 1.19016 0.00002 -0.00097 -0.00132 -0.00229 1.18787 D45 -2.98964 0.00004 -0.00102 -0.00086 -0.00188 -2.99152 D46 1.19363 -0.00003 -0.00055 -0.00164 -0.00219 1.19144 D47 -2.99687 -0.00004 -0.00081 -0.00165 -0.00246 -2.99933 D48 -0.89348 -0.00001 -0.00086 -0.00119 -0.00205 -0.89553 D49 -0.63148 -0.00006 -0.00444 -0.00124 -0.00568 -0.63715 D50 -2.75645 -0.00002 -0.00416 -0.00078 -0.00494 -2.76138 D51 1.46130 0.00002 -0.00444 -0.00034 -0.00477 1.45652 D52 -1.15560 -0.00001 -0.00069 -0.00161 -0.00230 -1.15790 D53 3.02043 0.00001 -0.00066 -0.00143 -0.00210 3.01833 D54 0.96216 0.00001 -0.00065 -0.00149 -0.00213 0.96003 D55 2.98592 -0.00001 -0.00016 -0.00190 -0.00206 2.98386 D56 0.87876 -0.00000 -0.00013 -0.00173 -0.00186 0.87690 D57 -1.17950 -0.00000 -0.00011 -0.00178 -0.00189 -1.18139 D58 0.92584 -0.00002 -0.00036 -0.00212 -0.00248 0.92336 D59 -1.18132 -0.00001 -0.00033 -0.00195 -0.00228 -1.18360 D60 3.04360 -0.00001 -0.00031 -0.00200 -0.00231 3.04129 D61 1.05720 0.00005 -0.00031 0.00056 0.00025 1.05745 D62 -3.06561 -0.00002 -0.00041 0.00023 -0.00019 -3.06580 D63 -1.02393 0.00001 -0.00024 0.00028 0.00004 -1.02390 D64 2.84865 -0.00010 0.00097 -0.00909 -0.00812 2.84053 D65 -1.36623 -0.00005 0.00097 -0.00904 -0.00807 -1.37430 D66 0.76873 -0.00016 0.00093 -0.00939 -0.00846 0.76027 D67 2.14734 0.00000 0.00637 -0.00006 0.00628 2.15362 D68 -2.04682 0.00003 0.00657 0.00095 0.00755 -2.03926 D69 0.06432 -0.00000 0.00670 0.00068 0.00738 0.07170 D70 -1.18781 -0.00004 0.00044 0.00019 0.00063 -1.18718 D71 0.90474 0.00002 0.00032 0.00056 0.00088 0.90562 D72 3.04542 -0.00001 0.00016 0.00061 0.00076 3.04618 D73 0.97237 -0.00003 0.00023 0.00036 0.00059 0.97296 D74 3.06492 0.00003 0.00011 0.00073 0.00084 3.06576 D75 -1.07759 -0.00000 -0.00005 0.00078 0.00073 -1.07687 D76 2.95822 -0.00002 0.00035 0.00038 0.00073 2.95895 D77 -1.23242 0.00004 0.00024 0.00074 0.00098 -1.23144 D78 0.90826 0.00001 0.00008 0.00079 0.00087 0.90912 D79 3.08530 0.00001 -0.00068 -0.00001 -0.00069 3.08461 D80 0.96692 0.00001 -0.00087 0.00032 -0.00056 0.96636 D81 -1.06277 -0.00002 -0.00069 -0.00010 -0.00078 -1.06356 D82 -1.06976 -0.00007 0.00021 -0.00155 -0.00134 -1.07111 D83 1.04897 -0.00001 0.00014 -0.00151 -0.00138 1.04760 D84 -3.13259 -0.00003 0.00009 -0.00141 -0.00132 -3.13391 D85 -0.91145 0.00003 0.00025 0.00121 0.00146 -0.90999 D86 -3.01710 -0.00004 0.00012 0.00134 0.00146 -3.01564 D87 1.15102 0.00001 0.00043 0.00117 0.00160 1.15262 D88 -3.08933 0.00004 0.00063 0.00080 0.00142 -3.08791 D89 1.08820 -0.00003 0.00050 0.00093 0.00143 1.08963 D90 -1.02686 0.00002 0.00080 0.00076 0.00157 -1.02529 D91 1.12842 0.00003 0.00036 0.00098 0.00133 1.12975 D92 -0.97723 -0.00004 0.00023 0.00110 0.00134 -0.97590 D93 -3.09230 0.00001 0.00054 0.00093 0.00148 -3.09082 D94 1.16408 0.00005 -0.00055 0.00542 0.00486 1.16894 D95 -2.97048 0.00005 -0.00091 0.00575 0.00485 -2.96562 D96 -0.93933 0.00006 -0.00040 0.00537 0.00496 -0.93436 D97 2.95572 0.00001 -0.00091 -0.00093 -0.00182 2.95390 D98 0.88471 -0.00002 -0.00108 -0.00186 -0.00292 0.88179 D99 -1.23290 0.00001 -0.00091 -0.00189 -0.00280 -1.23569 D100 -1.21920 0.00000 -0.00080 -0.00087 -0.00165 -1.22085 D101 2.99298 -0.00003 -0.00097 -0.00180 -0.00276 2.99022 D102 0.87538 0.00001 -0.00080 -0.00183 -0.00264 0.87274 D103 0.89118 -0.00001 -0.00086 -0.00139 -0.00224 0.88894 D104 -1.17983 -0.00004 -0.00103 -0.00232 -0.00334 -1.18317 D105 2.98575 -0.00001 -0.00086 -0.00235 -0.00322 2.98253 D106 -0.92002 0.00001 -0.00131 -0.00166 -0.00298 -0.92299 D107 -3.03970 -0.00005 -0.00179 -0.00196 -0.00375 -3.04345 D108 1.16524 -0.00002 -0.00179 -0.00120 -0.00299 1.16225 D109 1.16420 -0.00008 0.00196 0.00000 0.00197 1.16617 D110 -3.02569 0.00003 0.00158 0.00093 0.00251 -3.02318 D111 -0.93200 -0.00003 0.00185 0.00028 0.00214 -0.92987 D112 -3.03773 -0.00002 0.00206 0.00041 0.00248 -3.03525 D113 -0.94443 0.00009 0.00169 0.00134 0.00302 -0.94141 D114 1.14925 0.00003 0.00195 0.00069 0.00264 1.15190 D115 -0.93905 -0.00005 0.00171 0.00048 0.00220 -0.93685 D116 1.15425 0.00005 0.00133 0.00140 0.00275 1.15699 D117 -3.03525 -0.00001 0.00160 0.00076 0.00237 -3.03288 D118 -2.92756 -0.00002 -0.00518 0.00033 -0.00485 -2.93241 D119 1.24174 -0.00002 -0.00494 0.00033 -0.00460 1.23714 D120 -0.82023 -0.00008 -0.00525 -0.00018 -0.00542 -0.82565 D121 1.22394 -0.00001 -0.00539 0.00012 -0.00529 1.21865 D122 -0.88994 -0.00001 -0.00515 0.00012 -0.00504 -0.89498 D123 -2.95191 -0.00007 -0.00546 -0.00039 -0.00585 -2.95777 D124 -0.83348 0.00002 -0.00509 0.00017 -0.00492 -0.83839 D125 -2.94736 0.00002 -0.00485 0.00018 -0.00467 -2.95202 D126 1.27386 -0.00004 -0.00516 -0.00033 -0.00548 1.26837 D127 1.07299 0.00002 -0.00130 0.00059 -0.00070 1.07230 D128 -3.04427 0.00006 -0.00139 0.00097 -0.00040 -3.04467 D129 -1.00337 0.00001 -0.00162 0.00103 -0.00059 -1.00396 D130 3.13664 0.00002 -0.00031 0.00063 0.00032 3.13696 D131 -1.06371 0.00002 -0.00048 0.00037 -0.00011 -1.06382 D132 1.05215 -0.00002 -0.00071 0.00095 0.00024 1.05239 Item Value Threshold Converged? Maximum Force 0.000679 0.002500 YES RMS Force 0.000069 0.001667 YES Maximum Displacement 0.026826 0.010000 NO RMS Displacement 0.006901 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534881 0.000000 3 C 2.498124 1.524366 0.000000 4 C 2.867837 2.529887 1.543952 0.000000 5 C 2.348308 2.892081 2.537623 1.534451 0.000000 6 C 3.650709 4.282724 3.907104 2.552070 1.523892 7 O 1.396097 2.353827 3.697819 4.148762 3.574124 8 O 2.426508 1.420278 2.395131 3.761338 4.159461 9 O 3.737921 2.391378 1.433278 2.426338 3.774236 10 O 3.543539 3.032122 2.415401 1.417348 2.409429 11 O 1.408280 2.432746 2.884265 2.445648 1.424678 12 O 4.706870 5.162589 4.399276 2.964290 2.373633 13 C 5.327459 6.475011 7.768214 8.107141 7.102187 14 C 4.806675 6.095934 7.300094 7.363847 6.231042 15 C 3.497678 4.708889 5.942749 6.006594 5.000201 16 C 2.415188 3.681391 4.888600 5.194991 4.280415 17 C 3.445119 4.406350 5.685497 6.305936 5.554905 18 C 3.565794 4.302064 5.373564 6.220493 5.631804 19 O 5.774500 6.686464 8.109191 8.562585 7.731259 20 O 5.835180 7.055236 8.274905 8.207368 7.078088 21 O 3.566925 4.831233 5.838493 5.539352 4.397449 22 O 4.670906 5.779668 6.996839 7.492551 6.559879 23 O 4.839460 5.332020 6.436760 7.445074 6.985291 24 H 1.107940 2.167323 2.753314 3.216366 2.580587 25 H 2.140257 1.098200 2.147723 2.813522 3.279317 26 H 2.801143 2.139482 1.099745 2.183075 2.879322 27 H 3.804605 3.466130 2.170759 1.103125 2.144339 28 H 2.605653 3.286956 2.815280 2.146157 1.105110 29 H 3.830264 4.789611 4.666078 3.480716 2.141193 30 H 3.984296 4.419043 4.135109 2.744200 2.143781 31 H 2.577743 1.925830 3.221762 4.443462 4.650465 32 H 4.438192 3.205955 1.962521 2.752351 4.169415 33 H 3.944110 3.049685 2.354065 1.915424 3.201947 34 H 5.509600 5.953422 5.213599 3.712071 3.200145 35 H 6.277750 7.480667 8.722334 9.027930 7.944824 36 H 4.908517 6.334280 7.379989 7.329520 6.055624 37 H 3.845652 4.774325 6.140883 6.324746 5.526715 38 H 2.454771 3.922197 4.857444 4.991328 3.868103 39 H 3.813639 4.487953 5.906256 6.640010 6.066491 40 H 3.855909 4.785217 5.645932 6.346666 5.598556 41 H 2.886536 3.359845 4.382240 5.366230 4.984651 42 H 6.275757 7.095194 8.524506 9.113645 8.347822 43 H 6.643889 7.917339 9.110679 9.026893 7.831234 44 H 4.511284 5.711324 6.731488 6.367917 5.236253 45 H 5.213410 5.573134 6.514180 7.612277 7.249456 6 7 8 9 10 6 C 0.000000 7 O 4.651278 0.000000 8 O 5.618941 2.797430 0.000000 9 O 4.953547 4.735854 2.872058 0.000000 10 O 2.865240 4.553308 4.339316 2.699651 0.000000 11 O 2.362541 2.295467 3.666969 4.125248 2.931846 12 O 1.425926 5.863157 6.424068 5.320630 3.434762 13 C 7.763209 4.174986 6.471396 8.864464 8.547199 14 C 6.657082 3.764679 6.428532 8.452680 7.696265 15 C 5.524037 2.417097 5.183587 7.035058 6.244325 16 C 5.159979 1.434651 3.980158 6.051997 5.713000 17 C 6.585783 2.415017 4.191293 6.740260 6.910851 18 C 6.860754 3.014667 3.761007 6.403455 7.055543 19 O 8.446344 4.451330 6.571071 9.041614 8.840808 20 O 7.286763 4.763738 7.491953 9.358778 8.338702 21 O 4.565343 2.911951 5.649005 6.959848 5.646419 22 O 7.424190 3.680510 5.606957 8.119097 8.122601 23 O 8.253537 4.172556 4.498379 7.296615 8.240082 24 H 3.943096 2.062739 2.657327 4.100821 4.216686 25 H 4.433583 2.572245 2.092283 2.567856 2.765139 26 H 4.311077 4.047487 2.548593 2.088779 3.357571 27 H 2.840063 5.148336 4.535521 2.789909 2.078668 28 H 2.144393 3.883953 4.311160 4.156905 3.340128 29 H 1.099414 4.621223 6.063979 5.833929 3.835546 30 H 1.095933 4.839552 5.827518 4.964722 2.476633 31 H 6.041185 2.423691 0.970895 3.695491 4.879153 32 H 5.285257 5.541027 3.570289 0.969942 3.180527 33 H 3.821860 4.897648 4.170135 2.096451 0.974605 34 H 1.952282 6.588688 7.264131 6.024496 3.891348 35 H 8.539471 5.202129 7.452679 9.862747 9.524841 36 H 6.387629 4.116405 6.738592 8.638628 7.794758 37 H 6.104449 2.574209 5.149286 7.063454 6.385557 38 H 4.673266 2.081763 4.347908 6.164580 5.694586 39 H 7.125079 2.586353 4.133037 6.784049 7.081125 40 H 6.750455 3.559893 4.403435 6.803637 7.322537 41 H 6.337470 2.612715 2.710773 5.350234 6.219785 42 H 9.167396 4.973567 6.790973 9.415363 9.458310 43 H 7.988764 5.605939 8.316297 10.236666 9.213584 44 H 5.221710 3.782489 6.524846 7.799963 6.344917 45 H 8.584180 4.765611 4.611464 7.321783 8.507520 11 12 13 14 15 11 O 0.000000 12 O 3.593043 0.000000 13 C 5.829997 8.982577 0.000000 14 C 4.954344 7.919529 1.533273 0.000000 15 C 3.633594 6.855717 2.534743 1.531933 0.000000 16 C 3.012857 6.367121 2.920347 2.518871 1.529750 17 C 4.382412 7.713971 2.394977 2.875825 2.517400 18 C 4.735075 7.794707 3.679910 4.267226 3.892601 19 O 6.370596 9.741563 1.404613 2.393579 2.983878 20 O 5.782638 8.599726 2.483877 1.423473 2.357673 21 O 3.136705 5.925922 3.767079 2.409223 1.415659 22 O 5.405353 8.536876 1.414460 2.400740 2.865542 23 O 6.079023 9.181501 4.082707 5.059531 4.891626 24 H 2.058972 4.785718 5.365026 4.992044 3.921302 25 H 2.669691 5.431050 6.678457 6.201956 4.718321 26 H 3.359249 4.609268 7.863568 7.513392 6.284213 27 H 3.366464 2.684832 9.012243 8.270122 6.974751 28 H 2.078629 2.544678 7.120177 6.363764 5.296457 29 H 2.509805 2.098809 7.186960 5.992677 5.030669 30 H 2.657506 2.100192 8.057879 6.887850 5.656564 31 H 3.875112 6.993203 5.798748 5.862083 4.657826 32 H 4.767132 5.399716 9.626100 9.224541 7.842526 33 H 3.630582 4.287688 9.008940 8.269121 6.780792 34 H 4.294783 0.967785 9.599890 8.442164 7.402002 35 H 6.732359 9.707918 1.100603 2.181883 3.486781 36 H 4.929233 7.546486 2.129956 1.100899 2.141359 37 H 4.105425 7.482937 2.804701 2.147220 1.100015 38 H 2.814900 5.765989 3.379097 2.834755 2.151004 39 H 4.817285 8.317567 2.645159 3.257816 2.778977 40 H 4.857794 7.570586 3.908112 4.398845 4.214138 41 H 4.200055 7.220173 4.514928 4.874728 4.167566 42 H 7.020278 10.426657 1.925446 3.230613 3.821383 43 H 6.585456 9.252558 2.717481 1.962844 3.210759 44 H 4.019869 6.577832 3.932379 2.469466 1.915809 45 H 6.497796 9.397081 4.990375 5.931899 5.725960 16 17 18 19 20 16 C 0.000000 17 C 1.543692 0.000000 18 C 2.565222 1.519894 0.000000 19 O 3.521593 2.866730 4.196654 0.000000 20 O 3.726902 4.167757 5.624072 2.820713 0.000000 21 O 2.403429 3.754955 4.953444 4.291260 2.773447 22 O 2.450452 1.436247 2.371663 2.350662 3.685419 23 O 3.769543 2.377503 1.423290 4.320394 6.328833 24 H 2.586445 3.363939 3.103182 5.998802 6.181727 25 H 3.997109 4.816476 4.985921 6.719746 6.978130 26 H 5.049641 5.682663 5.104484 8.319752 8.614754 27 H 6.109707 7.183597 6.957960 9.546038 9.145341 28 H 4.374479 5.500512 5.350557 7.890694 7.353612 29 H 4.827236 6.290664 6.693774 7.973504 6.572367 30 H 5.488995 6.959582 7.377760 8.594990 7.355726 31 H 3.548019 3.584500 3.347203 5.759056 6.884046 32 H 6.792415 7.454459 6.982223 9.871363 10.176027 33 H 6.179556 7.242993 7.299798 9.196527 8.931920 34 H 7.070280 8.476290 8.653636 10.345021 8.997229 35 H 3.876553 3.287449 4.357216 2.071678 2.854312 36 H 2.768541 3.244581 4.400233 3.315495 2.084005 37 H 2.142438 2.792575 4.224365 2.697217 2.569669 38 H 1.097351 2.186462 2.785237 4.286259 4.100083 39 H 2.152825 1.097588 2.134695 2.531274 4.319934 40 H 2.888858 2.144977 1.101708 4.727320 5.816190 41 H 2.708559 2.146999 1.098633 4.918214 6.189614 42 H 4.089303 3.093232 4.175946 0.971726 3.736998 43 H 4.455604 4.743212 6.135007 3.169604 0.969256 44 H 3.224254 4.416073 5.728169 4.346260 2.297348 45 H 4.485885 3.220327 1.949078 5.282864 7.238600 21 22 23 24 25 21 O 0.000000 22 O 4.119335 0.000000 23 O 6.109364 2.834989 0.000000 24 H 4.100306 4.481433 4.434659 0.000000 25 H 4.745577 6.185841 5.950968 3.058489 0.000000 26 H 6.281962 6.933113 6.138559 2.603277 3.043039 27 H 6.462110 8.329003 8.176832 3.924937 3.842798 28 H 4.830841 6.418645 6.710627 2.342204 3.951973 29 H 3.968911 6.945896 8.109420 4.042857 4.972482 30 H 4.609952 7.852194 8.734441 4.528586 4.296599 31 H 5.303565 5.013426 3.966972 2.933612 2.287303 32 H 7.734755 8.807363 7.861542 4.626305 3.512710 33 H 6.322191 8.536488 8.380366 4.621611 2.687389 34 H 6.345455 9.256739 10.050312 5.672810 6.101509 35 H 4.568075 1.990548 4.611408 6.206203 7.736540 36 H 2.606357 2.627743 5.315552 4.911124 6.572865 37 H 2.081044 3.286410 5.024396 4.449724 4.585917 38 H 2.571084 2.771684 4.134302 2.276751 4.416112 39 H 4.102367 2.079898 2.511154 3.965044 4.712469 40 H 5.122817 2.532148 2.096121 3.141209 5.580296 41 H 5.061174 3.321016 2.087816 2.435359 4.127570 42 H 5.179172 2.488821 3.978032 6.406748 7.193292 43 H 3.591782 3.991969 6.756902 6.891593 7.895882 44 H 0.971988 4.579511 6.793566 5.071667 5.520855 45 H 6.871071 3.683172 0.968774 4.670925 6.298815 26 27 28 29 30 26 H 0.000000 27 H 2.430028 0.000000 28 H 2.716380 2.385492 0.000000 29 H 4.984191 3.836162 2.504608 0.000000 30 H 4.771680 3.167996 3.046833 1.783599 0.000000 31 H 3.457629 5.318350 4.865105 6.365747 6.190257 32 H 2.220996 2.725796 4.394646 6.220537 5.381737 33 H 3.352933 2.439765 4.026385 4.794364 3.440181 34 H 5.507549 3.422562 3.486127 2.460971 2.253025 35 H 8.746733 9.888231 7.877016 7.878110 8.892613 36 H 7.487605 8.139008 6.045716 5.613312 6.757052 37 H 6.597939 7.363348 5.955102 5.738205 6.077755 38 H 4.868868 5.779638 3.752553 4.231955 5.191239 39 H 6.028982 7.589032 6.158897 6.915845 7.359572 40 H 5.232633 6.970638 5.131695 6.493608 7.403963 41 H 4.105975 6.091083 4.741469 6.338702 6.826100 42 H 8.659009 10.078538 8.437945 8.730919 9.360366 43 H 9.389929 9.929039 8.028638 7.198893 8.113725 44 H 7.222494 7.287843 5.715253 4.559760 5.155635 45 H 6.075637 8.247645 6.871222 8.504018 9.127737 31 32 33 34 35 31 H 0.000000 32 H 4.466957 0.000000 33 H 4.754463 2.593048 0.000000 34 H 7.804215 6.099144 4.745012 0.000000 35 H 6.804771 10.592941 10.022123 10.309655 0.000000 36 H 6.297398 9.336357 8.447519 8.064825 2.421117 37 H 4.487078 7.939509 6.808086 8.008802 3.835260 38 H 4.131686 6.798878 6.266921 6.490701 4.138722 39 H 3.336276 7.567446 7.306566 9.058220 3.619427 40 H 4.173660 7.288309 7.659920 8.437447 4.396841 41 H 2.428503 5.914920 6.382902 8.106486 5.304518 42 H 5.949916 10.222301 9.755893 11.077243 2.306403 43 H 7.710404 11.032337 9.834036 9.632797 2.696604 44 H 6.121725 8.595069 7.026413 6.891374 4.627816 45 H 4.231250 7.787488 8.598945 10.302856 5.454146 36 37 38 39 40 36 H 0.000000 37 H 3.044380 0.000000 38 H 2.638307 3.043559 0.000000 39 H 3.909667 2.603319 3.070174 0.000000 40 H 4.254900 4.780664 2.682911 3.037618 0.000000 41 H 5.036001 4.427202 2.940218 2.541277 1.785844 42 H 4.030969 3.538992 4.834507 2.672036 4.742449 43 H 2.299441 3.498315 4.706369 4.963588 6.221579 44 H 2.753351 2.330804 3.443491 4.665096 5.910109 45 H 6.094625 5.906233 4.715035 3.418168 2.342255 41 42 43 44 45 41 H 0.000000 42 H 4.974380 0.000000 43 H 6.810157 3.966122 0.000000 44 H 5.919352 5.294837 3.086616 0.000000 45 H 2.329446 4.909223 7.653004 7.607451 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984570 0.415846 0.052610 2 6 0 -1.871537 1.395799 -0.727674 3 6 0 -3.266092 1.419834 -0.112588 4 6 0 -3.820525 -0.010474 0.062373 5 6 0 -2.788163 -0.922689 0.738118 6 6 0 -3.212415 -2.385996 0.769591 7 8 0 0.256582 0.399978 -0.586434 8 8 0 -1.325082 2.705665 -0.674522 9 8 0 -4.124480 2.150879 -0.997478 10 8 0 -4.154870 -0.540301 -1.208993 11 8 0 -1.534841 -0.880442 0.062020 12 8 0 -4.351549 -2.474275 1.622729 13 6 0 4.275266 -0.418147 0.195463 14 6 0 3.361133 -1.638056 0.030810 15 6 0 2.018409 -1.254761 -0.599267 16 6 0 1.372718 -0.097642 0.165124 17 6 0 2.389221 1.050687 0.341322 18 6 0 1.883777 2.185503 1.216993 19 8 0 4.666083 0.036452 -1.074788 20 8 0 3.898462 -2.663586 -0.797346 21 8 0 1.149020 -2.371839 -0.579496 22 8 0 3.596784 0.567103 0.950210 23 8 0 2.781742 3.279808 1.068971 24 1 0 -0.877485 0.774700 1.095341 25 1 0 -1.944783 1.027572 -1.759704 26 1 0 -3.201675 1.924064 0.862626 27 1 0 -4.711197 0.025709 0.712203 28 1 0 -2.664567 -0.575660 1.780021 29 1 0 -2.370613 -2.981926 1.150310 30 1 0 -3.436966 -2.709350 -0.253193 31 1 0 -0.465090 2.650944 -1.121800 32 1 0 -4.882397 2.469556 -0.482898 33 1 0 -4.506603 0.217133 -1.711420 34 1 0 -4.791153 -3.317243 1.441730 35 1 0 5.152212 -0.667337 0.812064 36 1 0 3.159009 -2.022274 1.042493 37 1 0 2.205545 -0.918849 -1.629886 38 1 0 1.031562 -0.465070 1.141233 39 1 0 2.615338 1.458833 -0.652150 40 1 0 1.839968 1.835247 2.260622 41 1 0 0.868936 2.460599 0.898539 42 1 0 5.198586 0.837239 -0.935389 43 1 0 4.668969 -3.050165 -0.354249 44 1 0 1.650327 -3.092310 -0.997077 45 1 0 2.455933 4.003635 1.624349 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3948417 0.1463517 0.1187674 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2294.9716418153 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.86260546 A.U. after 9 cycles Convg = 0.4634D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000120540 RMS 0.000031095 Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 3.62D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00247 0.00299 0.00369 0.00495 0.00535 Eigenvalues --- 0.00585 0.00643 0.01023 0.01197 0.01299 Eigenvalues --- 0.01307 0.01333 0.01338 0.01342 0.01373 Eigenvalues --- 0.01437 0.01592 0.01925 0.02865 0.02927 Eigenvalues --- 0.03163 0.03268 0.04311 0.04384 0.04511 Eigenvalues --- 0.04721 0.04765 0.04785 0.04844 0.04930 Eigenvalues --- 0.05182 0.05401 0.05410 0.05492 0.05605 Eigenvalues --- 0.05660 0.05769 0.06024 0.06061 0.06200 Eigenvalues --- 0.06440 0.06565 0.06662 0.06865 0.07046 Eigenvalues --- 0.07113 0.07290 0.07393 0.07895 0.08050 Eigenvalues --- 0.09003 0.09151 0.10633 0.10847 0.11016 Eigenvalues --- 0.11468 0.11657 0.12323 0.13553 0.13830 Eigenvalues --- 0.14184 0.15584 0.15874 0.15993 0.15997 Eigenvalues --- 0.16011 0.16027 0.16044 0.16113 0.16301 Eigenvalues --- 0.16480 0.17074 0.17560 0.18258 0.18697 Eigenvalues --- 0.19341 0.19520 0.20008 0.20088 0.21058 Eigenvalues --- 0.22038 0.22666 0.25189 0.25779 0.26465 Eigenvalues --- 0.26969 0.27146 0.27469 0.27517 0.27842 Eigenvalues --- 0.28570 0.30582 0.31936 0.34092 0.34136 Eigenvalues --- 0.34252 0.34279 0.34315 0.34368 0.34400 Eigenvalues --- 0.34424 0.34542 0.34557 0.34622 0.34705 Eigenvalues --- 0.35408 0.36339 0.37735 0.38113 0.38283 Eigenvalues --- 0.38355 0.40101 0.41014 0.41178 0.41309 Eigenvalues --- 0.41323 0.41764 0.41989 0.42031 0.42982 Eigenvalues --- 0.45436 0.50943 0.51139 0.51257 0.51269 Eigenvalues --- 0.51312 0.51345 0.51379 0.514191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.453 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.28118 -0.22130 -0.03380 0.03379 -0.02980 DIIS coeff's: -0.00765 -0.01039 0.01651 -0.02852 Cosine: 0.708 > 0.500 Length: 1.714 GDIIS step was calculated using 9 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.01177619 RMS(Int)= 0.00003329 Iteration 2 RMS(Cart)= 0.00005530 RMS(Int)= 0.00000618 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000618 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90051 0.00006 0.00010 -0.00001 0.00009 2.90060 R2 2.63824 0.00003 -0.00004 -0.00022 -0.00026 2.63798 R3 2.66126 0.00007 0.00004 0.00018 0.00022 2.66148 R4 2.09370 0.00002 -0.00001 0.00007 0.00006 2.09377 R5 2.88063 0.00003 0.00007 -0.00026 -0.00019 2.88044 R6 2.68394 0.00001 0.00025 0.00010 0.00035 2.68429 R7 2.07530 0.00000 -0.00004 -0.00001 -0.00005 2.07525 R8 2.91765 -0.00002 0.00008 -0.00034 -0.00026 2.91738 R9 2.70850 -0.00004 0.00011 -0.00014 -0.00003 2.70847 R10 2.07822 -0.00003 -0.00004 -0.00002 -0.00006 2.07816 R11 2.89969 0.00010 -0.00008 0.00029 0.00021 2.89990 R12 2.67840 -0.00006 0.00014 -0.00014 0.00001 2.67840 R13 2.08460 -0.00003 -0.00003 -0.00004 -0.00008 2.08453 R14 2.87974 0.00011 0.00009 0.00025 0.00033 2.88007 R15 2.69225 0.00004 -0.00005 0.00006 0.00001 2.69226 R16 2.08835 -0.00003 0.00004 -0.00005 -0.00001 2.08834 R17 2.69461 -0.00005 0.00007 -0.00005 0.00002 2.69463 R18 2.07759 -0.00001 -0.00004 -0.00002 -0.00006 2.07753 R19 2.07101 -0.00003 -0.00005 -0.00007 -0.00012 2.07089 R20 2.71110 -0.00004 -0.00007 -0.00026 -0.00033 2.71077 R21 1.83473 0.00003 -0.00003 0.00001 -0.00002 1.83471 R22 1.83292 0.00000 -0.00002 -0.00003 -0.00005 1.83288 R23 1.84174 0.00002 0.00003 -0.00010 -0.00007 1.84166 R24 1.82885 0.00002 -0.00001 -0.00004 -0.00005 1.82879 R25 2.89747 0.00002 0.00011 0.00002 0.00014 2.89760 R26 2.65433 -0.00001 0.00001 -0.00006 -0.00005 2.65429 R27 2.67294 0.00011 0.00014 0.00004 0.00018 2.67312 R28 2.07984 -0.00003 -0.00004 -0.00005 -0.00009 2.07975 R29 2.89493 0.00008 0.00018 0.00014 0.00032 2.89526 R30 2.68998 -0.00007 0.00008 -0.00018 -0.00010 2.68987 R31 2.08040 -0.00001 -0.00003 -0.00003 -0.00007 2.08033 R32 2.89081 0.00002 0.00001 0.00005 0.00006 2.89087 R33 2.67521 -0.00009 0.00001 -0.00022 -0.00022 2.67499 R34 2.07873 0.00003 -0.00001 0.00012 0.00010 2.07883 R35 2.91716 0.00000 -0.00019 -0.00009 -0.00029 2.91687 R36 2.07369 -0.00000 0.00007 0.00006 0.00013 2.07382 R37 2.87218 0.00001 0.00013 -0.00017 -0.00004 2.87214 R38 2.71411 0.00004 -0.00009 0.00004 -0.00006 2.71405 R39 2.07414 -0.00002 0.00003 -0.00005 -0.00002 2.07412 R40 2.68963 -0.00010 0.00012 -0.00012 0.00000 2.68963 R41 2.08193 -0.00002 -0.00000 -0.00003 -0.00004 2.08189 R42 2.07611 -0.00001 0.00007 0.00005 0.00012 2.07623 R43 1.83630 0.00004 0.00001 0.00004 0.00005 1.83635 R44 1.83163 0.00002 0.00001 -0.00002 -0.00001 1.83162 R45 1.83679 0.00002 0.00004 -0.00002 0.00002 1.83681 R46 1.83072 0.00004 0.00003 0.00000 0.00003 1.83075 A1 1.86324 0.00002 0.00037 -0.00023 0.00015 1.86339 A2 1.94473 -0.00002 -0.00010 0.00011 -0.00000 1.94473 A3 1.90446 -0.00001 0.00012 -0.00011 0.00001 1.90448 A4 1.91768 0.00003 -0.00023 0.00047 0.00024 1.91792 A5 1.92682 -0.00001 -0.00019 -0.00001 -0.00020 1.92663 A6 1.90669 -0.00001 0.00003 -0.00023 -0.00020 1.90649 A7 1.91092 0.00002 0.00047 0.00021 0.00068 1.91160 A8 1.92566 0.00000 -0.00010 0.00001 -0.00009 1.92557 A9 1.87780 -0.00001 -0.00001 -0.00020 -0.00021 1.87759 A10 1.89900 -0.00000 -0.00020 0.00003 -0.00017 1.89884 A11 1.90018 0.00001 -0.00004 0.00003 -0.00001 1.90017 A12 1.94988 -0.00002 -0.00010 -0.00008 -0.00019 1.94969 A13 1.93868 0.00002 0.00017 -0.00030 -0.00013 1.93854 A14 1.88265 -0.00001 -0.00004 -0.00026 -0.00030 1.88235 A15 1.88752 0.00000 -0.00006 0.00021 0.00015 1.88767 A16 1.90435 0.00001 0.00004 0.00034 0.00038 1.90473 A17 1.92335 -0.00001 -0.00008 -0.00009 -0.00017 1.92318 A18 1.92698 -0.00001 -0.00003 0.00010 0.00007 1.92705 A19 1.93803 -0.00000 -0.00021 0.00005 -0.00016 1.93787 A20 1.90642 -0.00004 0.00008 -0.00007 0.00001 1.90643 A21 1.90319 0.00003 0.00008 0.00025 0.00033 1.90352 A22 1.90869 0.00005 0.00009 0.00014 0.00023 1.90892 A23 1.87894 -0.00002 -0.00003 -0.00023 -0.00026 1.87869 A24 1.92859 -0.00002 -0.00002 -0.00013 -0.00015 1.92843 A25 1.97430 -0.00002 -0.00008 -0.00023 -0.00031 1.97399 A26 1.94470 -0.00000 0.00000 0.00053 0.00053 1.94523 A27 1.87943 0.00000 0.00004 -0.00042 -0.00038 1.87905 A28 1.85792 0.00002 -0.00006 0.00028 0.00022 1.85814 A29 1.88936 -0.00001 0.00002 -0.00020 -0.00017 1.88919 A30 1.91741 -0.00000 0.00007 0.00003 0.00010 1.91752 A31 1.86943 0.00009 0.00030 0.00015 0.00045 1.86988 A32 1.89070 0.00002 -0.00005 0.00021 0.00016 1.89086 A33 1.89767 -0.00001 -0.00002 -0.00002 -0.00004 1.89764 A34 1.95081 -0.00005 -0.00022 -0.00003 -0.00025 1.95057 A35 1.95672 -0.00004 0.00002 -0.00029 -0.00027 1.95646 A36 1.89667 -0.00000 -0.00003 -0.00000 -0.00004 1.89663 A37 2.04406 -0.00000 -0.00025 0.00029 0.00004 2.04409 A38 1.84583 0.00001 0.00023 0.00009 0.00032 1.84615 A39 1.88391 -0.00002 0.00014 -0.00013 0.00001 1.88391 A40 1.83075 -0.00003 -0.00000 -0.00010 -0.00011 1.83064 A41 1.95434 0.00001 0.00016 0.00007 0.00022 1.95456 A42 1.88064 -0.00001 0.00006 0.00007 0.00013 1.88076 A43 1.90315 0.00006 -0.00002 0.00018 0.00016 1.90332 A44 1.90235 -0.00003 0.00010 -0.00029 -0.00019 1.90216 A45 1.93378 -0.00002 -0.00006 -0.00003 -0.00010 1.93368 A46 1.97206 -0.00000 -0.00012 0.00018 0.00006 1.97211 A47 1.93717 -0.00004 0.00008 -0.00020 -0.00012 1.93705 A48 1.81416 0.00003 0.00003 0.00015 0.00017 1.81433 A49 1.94729 -0.00000 0.00015 0.00005 0.00018 1.94747 A50 1.99394 -0.00001 -0.00016 0.00020 0.00004 1.99398 A51 1.86341 0.00001 0.00001 -0.00014 -0.00013 1.86328 A52 1.84609 0.00003 0.00018 0.00008 0.00027 1.84635 A53 1.88007 -0.00002 -0.00017 -0.00027 -0.00043 1.87963 A54 1.93104 -0.00001 -0.00001 0.00006 0.00004 1.93108 A55 1.93232 0.00000 -0.00021 0.00017 -0.00005 1.93226 A56 1.91250 0.00000 -0.00013 0.00009 -0.00003 1.91247 A57 1.88877 0.00001 0.00014 0.00020 0.00034 1.88912 A58 1.90782 0.00000 0.00020 -0.00016 0.00004 1.90786 A59 1.88492 -0.00000 -0.00005 -0.00012 -0.00017 1.88475 A60 1.93748 -0.00002 0.00005 -0.00018 -0.00014 1.93734 A61 1.90602 -0.00008 0.00145 -0.00068 0.00077 1.90679 A62 1.89027 0.00005 -0.00107 0.00051 -0.00055 1.88972 A63 1.91798 0.00002 0.00002 0.00024 0.00020 1.91818 A64 1.91960 0.00003 0.00005 -0.00001 0.00004 1.91964 A65 1.89909 -0.00000 -0.00016 -0.00007 -0.00025 1.89884 A66 1.93078 -0.00001 -0.00019 0.00001 -0.00019 1.93060 A67 1.98471 0.00003 -0.00030 0.00021 -0.00008 1.98463 A68 1.93004 -0.00004 -0.00010 -0.00051 -0.00063 1.92940 A69 1.88490 0.00003 -0.00016 0.00047 0.00030 1.88520 A70 1.86162 0.00002 0.00079 0.00004 0.00084 1.86247 A71 1.88847 -0.00004 -0.00010 -0.00010 -0.00021 1.88826 A72 1.91317 -0.00001 -0.00013 -0.00011 -0.00023 1.91294 A73 1.88003 0.00008 -0.00003 0.00008 0.00004 1.88008 A74 1.89823 0.00003 0.00007 0.00020 0.00027 1.89850 A75 1.90408 -0.00004 -0.00002 -0.00048 -0.00050 1.90357 A76 1.94770 -0.00004 0.00000 -0.00008 -0.00009 1.94761 A77 1.93920 -0.00005 -0.00033 -0.00005 -0.00038 1.93882 A78 1.89384 0.00002 0.00032 0.00032 0.00064 1.89449 A79 1.86445 0.00002 -0.00006 0.00009 0.00004 1.86449 A80 1.89806 -0.00002 -0.00007 -0.00014 -0.00020 1.89785 A81 1.83606 0.00002 -0.00009 0.00008 -0.00000 1.83605 A82 1.99502 0.00002 -0.00031 -0.00026 -0.00058 1.99444 A83 1.87827 -0.00001 -0.00006 -0.00005 -0.00010 1.87817 D1 3.10284 0.00001 -0.00110 0.00076 -0.00034 3.10250 D2 -1.09081 0.00002 -0.00112 0.00095 -0.00017 -1.09098 D3 1.04034 -0.00000 -0.00131 0.00073 -0.00058 1.03975 D4 1.00897 -0.00003 -0.00099 0.00027 -0.00072 1.00825 D5 3.09850 -0.00001 -0.00101 0.00046 -0.00055 3.09795 D6 -1.05353 -0.00004 -0.00120 0.00023 -0.00097 -1.05450 D7 -1.09790 0.00001 -0.00105 0.00057 -0.00048 -1.09837 D8 0.99163 0.00002 -0.00106 0.00075 -0.00031 0.99133 D9 3.12278 -0.00001 -0.00125 0.00053 -0.00072 3.12206 D10 2.81027 0.00001 -0.00962 0.00030 -0.00933 2.80094 D11 -1.36172 0.00002 -0.00966 0.00056 -0.00910 -1.37082 D12 0.74237 0.00001 -0.00989 0.00057 -0.00933 0.73305 D13 -1.10868 0.00003 0.00039 0.00104 0.00143 -1.10725 D14 3.11309 0.00000 0.00014 0.00095 0.00109 3.11419 D15 0.99688 0.00000 0.00050 0.00082 0.00131 0.99819 D16 -0.87842 -0.00001 0.00069 -0.00076 -0.00006 -0.87849 D17 -2.96466 -0.00002 0.00057 -0.00083 -0.00026 -2.96491 D18 1.23426 -0.00001 0.00066 -0.00091 -0.00025 1.23400 D19 -2.98424 -0.00002 0.00065 -0.00092 -0.00027 -2.98451 D20 1.21271 -0.00003 0.00053 -0.00099 -0.00046 1.21225 D21 -0.87156 -0.00002 0.00062 -0.00108 -0.00046 -0.87202 D22 1.17009 -0.00001 0.00092 -0.00086 0.00007 1.17015 D23 -0.91615 -0.00001 0.00080 -0.00093 -0.00013 -0.91627 D24 -3.00042 -0.00000 0.00089 -0.00101 -0.00012 -3.00054 D25 1.10166 -0.00002 0.00358 0.00081 0.00439 1.10604 D26 -3.08481 0.00001 0.00397 0.00110 0.00507 -3.07974 D27 -0.98642 0.00000 0.00373 0.00110 0.00483 -0.98159 D28 0.84765 -0.00000 -0.00025 0.00024 -0.00000 0.84765 D29 -1.25875 -0.00004 -0.00028 0.00009 -0.00019 -1.25894 D30 2.91520 -0.00001 -0.00036 0.00015 -0.00021 2.91499 D31 2.92088 -0.00000 -0.00017 -0.00005 -0.00022 2.92066 D32 0.81448 -0.00004 -0.00020 -0.00021 -0.00041 0.81407 D33 -1.29476 -0.00001 -0.00028 -0.00015 -0.00043 -1.29518 D34 -1.24382 -0.00001 -0.00023 0.00023 0.00000 -1.24382 D35 2.93296 -0.00005 -0.00026 0.00008 -0.00019 2.93277 D36 0.82373 -0.00002 -0.00034 0.00013 -0.00020 0.82352 D37 -2.75776 0.00002 0.00198 0.00073 0.00271 -2.75505 D38 1.41757 0.00001 0.00178 0.00106 0.00283 1.42041 D39 -0.69870 0.00001 0.00187 0.00088 0.00275 -0.69595 D40 -3.00961 -0.00001 -0.00030 -0.00015 -0.00044 -3.01005 D41 -0.91720 0.00001 -0.00043 0.00044 0.00001 -0.91719 D42 1.18660 0.00001 -0.00031 0.00053 0.00022 1.18682 D43 -0.90455 -0.00002 -0.00027 -0.00011 -0.00038 -0.90493 D44 1.18787 -0.00001 -0.00040 0.00047 0.00007 1.18794 D45 -2.99152 -0.00001 -0.00028 0.00056 0.00028 -2.99124 D46 1.19144 -0.00003 -0.00026 -0.00033 -0.00059 1.19085 D47 -2.99933 -0.00001 -0.00038 0.00025 -0.00013 -2.99946 D48 -0.89553 -0.00001 -0.00027 0.00034 0.00007 -0.89546 D49 -0.63715 0.00002 -0.00104 0.00048 -0.00057 -0.63772 D50 -2.76138 0.00002 -0.00090 0.00038 -0.00052 -2.76190 D51 1.45652 0.00002 -0.00091 0.00065 -0.00026 1.45627 D52 -1.15790 0.00001 -0.00149 0.00381 0.00232 -1.15558 D53 3.01833 0.00001 -0.00137 0.00364 0.00226 3.02059 D54 0.96003 0.00001 -0.00130 0.00354 0.00224 0.96227 D55 2.98386 0.00001 -0.00140 0.00309 0.00169 2.98555 D56 0.87690 0.00001 -0.00129 0.00292 0.00164 0.87854 D57 -1.18139 0.00000 -0.00121 0.00282 0.00161 -1.17978 D58 0.92336 -0.00000 -0.00147 0.00301 0.00154 0.92490 D59 -1.18360 0.00000 -0.00135 0.00284 0.00148 -1.18211 D60 3.04129 -0.00000 -0.00127 0.00273 0.00146 3.04275 D61 1.05745 -0.00002 0.00058 -0.00124 -0.00066 1.05678 D62 -3.06580 -0.00003 0.00045 -0.00102 -0.00057 -3.06637 D63 -1.02390 -0.00002 0.00048 -0.00108 -0.00060 -1.02449 D64 2.84053 -0.00010 -0.00763 -0.00901 -0.01664 2.82389 D65 -1.37430 -0.00005 -0.00762 -0.00868 -0.01631 -1.39061 D66 0.76027 -0.00012 -0.00781 -0.00892 -0.01673 0.74354 D67 2.15362 -0.00008 -0.00428 -0.00072 -0.00495 2.14866 D68 -2.03926 -0.00007 -0.00393 -0.00083 -0.00478 -2.04405 D69 0.07170 -0.00004 -0.00487 -0.00036 -0.00523 0.06647 D70 -1.18718 -0.00003 -0.00019 -0.00028 -0.00047 -1.18765 D71 0.90562 0.00000 0.00005 -0.00000 0.00005 0.90566 D72 3.04618 -0.00001 -0.00007 0.00010 0.00003 3.04621 D73 0.97296 -0.00001 -0.00029 -0.00013 -0.00042 0.97254 D74 3.06576 0.00002 -0.00005 0.00015 0.00010 3.06586 D75 -1.07687 0.00001 -0.00017 0.00025 0.00008 -1.07678 D76 2.95895 -0.00001 -0.00023 -0.00014 -0.00037 2.95858 D77 -1.23144 0.00002 0.00000 0.00014 0.00015 -1.23129 D78 0.90912 0.00001 -0.00011 0.00024 0.00013 0.90925 D79 3.08461 0.00001 -0.00028 0.00066 0.00038 3.08499 D80 0.96636 0.00001 -0.00031 0.00078 0.00047 0.96683 D81 -1.06356 0.00000 -0.00032 0.00061 0.00029 -1.06327 D82 -1.07111 -0.00004 -0.00006 -0.00108 -0.00114 -1.07225 D83 1.04760 0.00001 -0.00009 -0.00093 -0.00103 1.04657 D84 -3.13391 -0.00001 -0.00005 -0.00098 -0.00103 -3.13494 D85 -0.90999 0.00001 0.00039 0.00069 0.00108 -0.90891 D86 -3.01564 0.00000 0.00036 0.00073 0.00108 -3.01456 D87 1.15262 0.00002 0.00029 0.00077 0.00106 1.15368 D88 -3.08791 0.00001 0.00037 0.00036 0.00074 -3.08717 D89 1.08963 -0.00000 0.00034 0.00040 0.00074 1.09036 D90 -1.02529 0.00001 0.00028 0.00044 0.00071 -1.02458 D91 1.12975 0.00000 0.00038 0.00039 0.00076 1.13052 D92 -0.97590 -0.00000 0.00034 0.00042 0.00077 -0.97513 D93 -3.09082 0.00001 0.00028 0.00046 0.00074 -3.09008 D94 1.16894 0.00004 0.00491 0.00456 0.00948 1.17842 D95 -2.96562 0.00005 0.00513 0.00481 0.00994 -2.95569 D96 -0.93436 0.00004 0.00503 0.00456 0.00959 -0.92477 D97 2.95390 0.00003 -0.00020 -0.00009 -0.00030 2.95360 D98 0.88179 0.00000 0.00018 -0.00029 -0.00012 0.88167 D99 -1.23569 0.00000 0.00049 -0.00025 0.00025 -1.23545 D100 -1.22085 0.00004 -0.00036 0.00003 -0.00034 -1.22119 D101 2.99022 0.00001 0.00002 -0.00017 -0.00016 2.99005 D102 0.87274 0.00001 0.00033 -0.00014 0.00020 0.87294 D103 0.88894 0.00001 -0.00022 -0.00036 -0.00058 0.88836 D104 -1.18317 -0.00001 0.00016 -0.00056 -0.00041 -1.18358 D105 2.98253 -0.00002 0.00047 -0.00052 -0.00004 2.98249 D106 -0.92299 -0.00001 0.00032 -0.00182 -0.00150 -0.92450 D107 -3.04345 -0.00002 0.00053 -0.00198 -0.00145 -3.04490 D108 1.16225 -0.00000 0.00044 -0.00162 -0.00118 1.16107 D109 1.16617 0.00002 -0.00272 0.00011 -0.00260 1.16357 D110 -3.02318 0.00004 -0.00198 -0.00006 -0.00203 -3.02521 D111 -0.92987 0.00003 -0.00229 -0.00021 -0.00250 -0.93237 D112 -3.03525 -0.00003 -0.00157 -0.00041 -0.00198 -3.03723 D113 -0.94141 -0.00001 -0.00082 -0.00059 -0.00141 -0.94282 D114 1.15190 -0.00002 -0.00114 -0.00074 -0.00188 1.15002 D115 -0.93685 -0.00003 -0.00187 -0.00050 -0.00238 -0.93923 D116 1.15699 -0.00001 -0.00112 -0.00068 -0.00181 1.15518 D117 -3.03288 -0.00002 -0.00144 -0.00083 -0.00228 -3.03516 D118 -2.93241 -0.00001 0.00016 -0.00198 -0.00182 -2.93423 D119 1.23714 -0.00002 0.00015 -0.00204 -0.00190 1.23524 D120 -0.82565 -0.00004 -0.00027 -0.00227 -0.00254 -0.82819 D121 1.21865 0.00001 -0.00008 -0.00149 -0.00157 1.21708 D122 -0.89498 -0.00001 -0.00009 -0.00156 -0.00164 -0.89662 D123 -2.95777 -0.00003 -0.00051 -0.00178 -0.00229 -2.96005 D124 -0.83839 0.00003 -0.00031 -0.00133 -0.00164 -0.84003 D125 -2.95202 0.00001 -0.00032 -0.00139 -0.00171 -2.95374 D126 1.26837 -0.00001 -0.00073 -0.00162 -0.00235 1.26602 D127 1.07230 0.00003 0.00060 0.00142 0.00200 1.07430 D128 -3.04467 0.00007 0.00069 0.00138 0.00207 -3.04261 D129 -1.00396 0.00002 0.00094 0.00123 0.00217 -1.00179 D130 3.13696 -0.00003 0.00237 -0.00040 0.00197 3.13893 D131 -1.06382 0.00003 0.00243 -0.00015 0.00227 -1.06155 D132 1.05239 -0.00000 0.00260 0.00017 0.00277 1.05517 Item Value Threshold Converged? Maximum Force 0.000121 0.002500 YES RMS Force 0.000031 0.001667 YES Maximum Displacement 0.062448 0.010000 NO RMS Displacement 0.011776 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534930 0.000000 3 C 2.498683 1.524264 0.000000 4 C 2.868402 2.529573 1.543812 0.000000 5 C 2.348584 2.891603 2.537460 1.534561 0.000000 6 C 3.651246 4.282543 3.906988 2.552048 1.524068 7 O 1.395957 2.353889 3.698099 4.148999 3.574331 8 O 2.426625 1.420462 2.395052 3.761161 4.159219 9 O 3.738128 2.391021 1.433263 2.426535 3.774331 10 O 3.544053 3.031933 2.415294 1.417350 2.409719 11 O 1.408397 2.432880 2.884691 2.446185 1.424681 12 O 4.707903 5.162031 4.398495 2.963299 2.374184 13 C 5.327233 6.473211 7.767097 8.109453 7.106327 14 C 4.805506 6.096330 7.300060 7.366561 6.233175 15 C 3.495929 4.710706 5.943449 6.007837 4.999143 16 C 2.414946 3.679721 4.887799 5.197500 4.284620 17 C 3.446586 4.402021 5.683719 6.308230 5.561523 18 C 3.567714 4.292104 5.368511 6.222908 5.642458 19 O 5.774731 6.686286 8.109383 8.563491 7.732842 20 O 5.833668 7.057892 8.276232 8.209509 7.077189 21 O 3.563710 4.835168 5.839985 5.540910 4.393116 22 O 4.671047 5.774896 6.993920 7.495000 6.566690 23 O 4.843123 5.324192 6.433780 7.448171 6.996345 24 H 1.107973 2.167400 2.754287 3.217502 2.581349 25 H 2.140122 1.098174 2.147611 2.813221 3.278939 26 H 2.801769 2.139482 1.099713 2.182806 2.878960 27 H 3.805189 3.465958 2.170848 1.103084 2.144212 28 H 2.606306 3.286540 2.814903 2.145963 1.105102 29 H 3.831643 4.790369 4.666357 3.480933 2.141443 30 H 3.984017 4.418761 4.135547 2.745014 2.143861 31 H 2.580131 1.926203 3.221696 4.443637 4.651824 32 H 4.438400 3.205210 1.962494 2.753956 4.170619 33 H 3.944937 3.049971 2.354092 1.915324 3.202190 34 H 5.508916 5.947639 5.206012 3.703501 3.198512 35 H 6.277423 7.478119 8.720591 9.030867 7.950249 36 H 4.907022 6.333379 7.378897 7.333602 6.060289 37 H 3.843909 4.777382 6.142293 6.323567 5.522140 38 H 2.454602 3.919386 4.855842 4.996682 3.877222 39 H 3.816532 4.486880 5.907274 6.641774 6.070935 40 H 3.854662 4.771391 5.636286 6.347787 5.609750 41 H 2.890381 3.348541 4.378019 5.369438 4.996889 42 H 6.276705 7.094024 8.524323 9.114685 8.350802 43 H 6.640653 7.918280 9.109577 9.026409 7.827611 44 H 4.507732 5.715585 6.733018 6.368503 5.230053 45 H 5.217576 5.563904 6.510455 7.616009 7.262493 6 7 8 9 10 6 C 0.000000 7 O 4.651866 0.000000 8 O 5.618983 2.797668 0.000000 9 O 4.953745 4.735573 2.871319 0.000000 10 O 2.865540 4.553403 4.339157 2.699767 0.000000 11 O 2.362884 2.295640 3.667218 4.125766 2.932748 12 O 1.425937 5.864239 6.423882 5.319677 3.433143 13 C 7.771093 4.174911 6.465805 8.862089 8.551094 14 C 6.662959 3.765075 6.425615 8.453635 7.703243 15 C 5.524552 2.417640 5.184169 7.037505 6.249374 16 C 5.167284 1.434477 3.974751 6.050390 5.717149 17 C 6.595315 2.414275 4.182209 6.734792 6.911621 18 C 6.875538 3.012266 3.741110 6.391322 7.054244 19 O 8.449039 4.451586 6.570243 9.040665 8.841523 20 O 7.287804 4.764523 7.492979 9.362753 8.346188 21 O 4.562486 2.912827 5.651371 6.965663 5.655873 22 O 7.435794 3.679666 5.596194 8.113055 8.125321 23 O 8.267781 4.171683 4.482571 7.285238 8.237685 24 H 3.943999 2.062506 2.657278 4.101435 4.217648 25 H 4.433534 2.571899 2.092295 2.567462 2.764934 26 H 4.310676 4.048038 2.548739 2.088789 3.357356 27 H 2.839447 5.148626 4.535530 2.790594 2.078531 28 H 2.144411 3.884761 4.310968 4.156693 3.340134 29 H 1.099384 4.623243 6.064884 5.834546 3.836644 30 H 1.095868 4.838814 5.827430 4.965798 2.477943 31 H 6.042748 2.426428 0.970886 3.693077 4.878311 32 H 5.286954 5.540575 3.568209 0.969916 3.182446 33 H 3.822040 4.898113 4.170305 2.096633 0.974566 34 H 1.952358 6.588768 7.259108 6.014123 3.879102 35 H 8.549978 5.201938 7.445063 9.859488 9.529973 36 H 6.398890 4.116546 6.732084 8.638444 7.804640 37 H 6.098449 2.574602 5.154637 7.066802 6.385983 38 H 4.688790 2.081803 4.337923 6.162311 5.703638 39 H 7.129805 2.586891 4.131664 6.781470 7.079420 40 H 6.768836 3.555907 4.376976 6.787230 7.322017 41 H 6.352401 2.609839 2.687446 5.337259 6.217086 42 H 9.171693 4.973853 6.788774 9.412733 9.457870 43 H 7.987067 5.606143 8.315825 10.238468 9.219021 44 H 5.215629 3.783022 6.528419 7.806527 6.353683 45 H 8.600953 4.764682 4.592231 7.308027 8.504908 11 12 13 14 15 11 O 0.000000 12 O 3.593700 0.000000 13 C 5.834194 8.991133 0.000000 14 C 4.957550 7.924874 1.533345 0.000000 15 C 3.633627 6.855746 2.535102 1.532104 0.000000 16 C 3.017947 6.374398 2.920111 2.518991 1.529781 17 C 4.388224 7.725016 2.394580 2.875782 2.517336 18 C 4.743532 7.812252 3.680150 4.268017 3.892594 19 O 6.371878 9.745309 1.404588 2.393757 2.984663 20 O 5.783125 8.599837 2.483928 1.423418 2.358005 21 O 3.134758 5.921261 3.767173 2.409245 1.415544 22 O 5.411694 8.549760 1.414556 2.400711 2.865511 23 O 6.087143 9.199393 4.081788 5.059309 4.891563 24 H 2.058954 4.787793 5.362374 4.985364 3.914552 25 H 2.670037 5.430180 6.678046 6.206256 4.723896 26 H 3.359380 4.608675 7.861100 7.510053 6.282165 27 H 3.366691 2.683073 9.014326 8.271547 6.974647 28 H 2.078700 2.545873 7.123599 6.362564 5.292562 29 H 2.511069 2.098624 7.197749 5.999975 5.031376 30 H 2.657034 2.099967 8.064852 6.895210 5.658491 31 H 3.877169 6.994595 5.795593 5.862587 4.661998 32 H 4.768273 5.400452 9.622935 9.224306 7.843905 33 H 3.631749 4.285650 9.011764 8.276103 6.786939 34 H 4.294373 0.967756 9.613977 8.454073 7.405668 35 H 6.737759 9.719208 1.100557 2.181843 3.486988 36 H 4.935315 7.556687 2.129893 1.100864 2.141157 37 H 4.101081 7.477283 2.805919 2.147666 1.100069 38 H 2.826010 5.780387 3.378157 2.834546 2.150897 39 H 4.820304 8.324330 2.643476 3.256361 2.778235 40 H 4.867157 7.591508 3.910218 4.401127 4.214493 41 H 4.209072 7.238414 4.514633 4.875402 4.167268 42 H 7.022506 10.432545 1.925470 3.230812 3.822270 43 H 6.583919 9.249517 2.721496 1.962656 3.210219 44 H 4.016097 6.569912 3.933128 2.470093 1.915711 45 H 6.507193 9.418215 4.989355 5.931698 5.725928 16 17 18 19 20 16 C 0.000000 17 C 1.543539 0.000000 18 C 2.565008 1.519871 0.000000 19 O 3.521432 2.865720 4.195365 0.000000 20 O 3.727108 4.167465 5.624443 2.820989 0.000000 21 O 2.403401 3.754765 4.953385 4.292146 2.774187 22 O 2.449760 1.436215 2.372360 2.350767 3.685411 23 O 3.769561 2.377522 1.423290 4.318176 6.328140 24 H 2.582850 3.367383 3.111661 5.998695 6.174244 25 H 3.997246 4.810586 4.972967 6.719175 6.985606 26 H 5.047310 5.682090 5.102470 8.320255 8.612294 27 H 6.111822 7.186855 6.962639 9.547069 9.145649 28 H 4.377556 5.509381 5.366317 7.893067 7.348673 29 H 4.837003 6.303999 6.713862 7.978309 6.572918 30 H 5.495651 6.965936 7.387496 8.595673 7.359382 31 H 3.545280 3.576004 3.325927 5.760194 6.888732 32 H 6.790249 7.449056 6.970725 9.869981 10.178647 33 H 6.182762 7.241532 7.293948 9.197190 8.940874 34 H 7.080530 8.489631 8.673041 10.351455 9.003568 35 H 3.876293 3.287266 4.358087 2.071541 2.854212 36 H 2.768642 3.244883 4.401981 3.315522 2.083959 37 H 2.142382 2.792634 4.223817 2.699073 2.570061 38 H 1.097419 2.186241 2.785838 4.285579 4.100172 39 H 2.152911 1.097579 2.134515 2.528668 4.317954 40 H 2.887953 2.145142 1.101689 4.727917 5.818318 41 H 2.708912 2.146658 1.098696 4.915547 6.189542 42 H 4.089252 3.092455 4.174586 0.971755 3.737211 43 H 4.455201 4.744824 6.137191 3.176306 0.969252 44 H 3.224296 4.416011 5.728351 4.347533 2.298728 45 H 4.485920 3.220310 1.949021 5.280614 7.237972 21 22 23 24 25 21 O 0.000000 22 O 4.118742 0.000000 23 O 6.109273 2.834883 0.000000 24 H 4.088685 4.480767 4.446224 0.000000 25 H 4.756780 6.181404 5.937792 3.058420 0.000000 26 H 6.278161 6.929650 6.140550 2.604434 3.042997 27 H 6.460869 8.331901 8.182839 3.926228 3.842608 28 H 4.820209 6.426147 6.728026 2.343472 3.951663 29 H 3.963173 6.961745 8.128833 4.043919 4.973752 30 H 4.612688 7.861627 8.742703 4.528760 4.296385 31 H 5.310077 5.004398 3.948510 2.936650 2.285875 32 H 7.738880 8.800763 7.851056 4.626731 3.512334 33 H 6.333789 8.536731 8.373295 4.622744 2.687833 34 H 6.345942 9.274856 10.069178 5.674885 6.094008 35 H 4.567927 1.990728 4.610719 6.202829 7.735916 36 H 2.605665 2.627494 5.315959 4.902078 6.577155 37 H 2.080890 3.287328 5.024352 4.445795 4.590826 38 H 2.570974 2.769936 4.134408 2.268431 4.417436 39 H 4.101829 2.079698 2.511670 3.972101 4.707179 40 H 5.122631 2.534024 2.096047 3.142806 5.566343 41 H 5.061444 3.321527 2.087603 2.451250 4.111268 42 H 5.180050 2.489146 3.975567 6.408838 7.190404 43 H 3.588464 3.994440 6.759289 6.881779 7.902109 44 H 0.971996 4.579609 6.793525 5.060140 5.532515 45 H 6.871031 3.682750 0.968791 4.684235 6.283774 26 27 28 29 30 26 H 0.000000 27 H 2.429947 0.000000 28 H 2.715740 2.384965 0.000000 29 H 4.983792 3.835229 2.504130 0.000000 30 H 4.771865 3.168730 3.046840 1.783498 0.000000 31 H 3.458727 5.318759 4.867338 6.368975 6.190719 32 H 2.220269 2.728294 4.395116 6.222140 5.384787 33 H 3.352756 2.439431 4.026240 4.795416 3.441492 34 H 5.501895 3.412569 3.488032 2.466971 2.248108 35 H 8.743026 9.890884 7.881254 7.892007 8.902508 36 H 7.481723 8.141475 6.045345 5.627088 6.770840 37 H 6.598402 7.361333 5.949923 5.731830 6.071416 38 H 4.863276 5.784014 3.758028 4.251248 5.207029 39 H 6.033180 7.592182 6.166955 6.923425 7.360181 40 H 5.223189 6.973547 5.146772 6.518576 7.417964 41 H 4.107499 6.097467 4.760901 6.358588 6.834882 42 H 8.660172 10.080235 8.442860 8.738036 9.361652 43 H 9.384568 9.926253 8.020419 7.196592 8.115160 44 H 7.218720 7.285459 5.702937 4.549818 5.155319 45 H 6.077679 8.254897 6.891672 8.526332 9.137925 31 32 33 34 35 31 H 0.000000 32 H 4.463617 0.000000 33 H 4.753235 2.594752 0.000000 34 H 7.801186 6.090366 4.731393 0.000000 35 H 6.799726 10.588690 10.025646 10.328336 0.000000 36 H 6.294660 9.334697 8.456377 8.084578 2.420986 37 H 4.495938 7.942105 6.810957 8.003731 3.836340 38 H 4.125020 6.795623 6.273654 6.511008 4.137644 39 H 3.334981 7.565385 7.303740 9.064784 3.617945 40 H 4.148546 7.271681 7.653845 8.462998 4.400036 41 H 2.401203 5.903654 6.375166 8.124238 5.305053 42 H 5.948974 10.219455 9.754663 11.085508 2.306196 43 H 7.714443 11.032382 9.841069 9.637262 2.700758 44 H 6.129486 8.599917 7.038150 6.888658 4.628523 45 H 4.209149 7.774716 8.590642 10.324797 5.453285 36 37 38 39 40 36 H 0.000000 37 H 3.044457 0.000000 38 H 2.638011 3.043469 0.000000 39 H 3.908729 2.602637 3.070270 0.000000 40 H 4.258188 4.780630 2.682313 3.037724 0.000000 41 H 5.038378 4.425215 2.943111 2.539758 1.786292 42 H 4.030969 3.541071 4.833745 2.670126 4.742992 43 H 2.296076 3.500096 4.704083 4.964883 6.224804 44 H 2.753585 2.330175 3.443737 4.664097 5.910847 45 H 6.095050 5.906198 4.715192 3.418899 2.341297 41 42 43 44 45 41 H 0.000000 42 H 4.971524 0.000000 43 H 6.811539 3.973107 0.000000 44 H 5.919373 5.296109 3.083562 0.000000 45 H 2.330073 4.906633 7.655087 7.607483 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983974 0.411247 0.055415 2 6 0 -1.869070 1.398695 -0.717606 3 6 0 -3.263536 1.422218 -0.102551 4 6 0 -3.821605 -0.007719 0.062361 5 6 0 -2.791436 -0.927146 0.731901 6 6 0 -3.219957 -2.389570 0.753559 7 8 0 0.256696 0.396630 -0.584288 8 8 0 -1.319374 2.707013 -0.655552 9 8 0 -4.119450 2.161948 -0.982582 10 8 0 -4.157391 -0.527729 -1.212676 11 8 0 -1.537668 -0.883744 0.056698 12 8 0 -4.361156 -2.480442 1.603680 13 6 0 4.276331 -0.418878 0.195047 14 6 0 3.361881 -1.639640 0.037988 15 6 0 2.017824 -1.259678 -0.591681 16 6 0 1.374056 -0.097832 0.167203 17 6 0 2.391174 1.051056 0.334654 18 6 0 1.886695 2.192313 1.202433 19 8 0 4.665543 0.029246 -1.077968 20 8 0 3.897987 -2.669510 -0.785466 21 8 0 1.148283 -2.376311 -0.563477 22 8 0 3.598687 0.570193 0.945717 23 8 0 2.786435 3.284290 1.048129 24 1 0 -0.875263 0.762757 1.100512 25 1 0 -1.943195 1.037886 -1.752164 26 1 0 -3.198012 1.919305 0.876213 27 1 0 -4.712139 0.025831 0.712452 28 1 0 -2.667534 -0.587466 1.776179 29 1 0 -2.380748 -2.990347 1.132295 30 1 0 -3.443342 -2.705959 -0.271586 31 1 0 -0.461499 2.654590 -1.107129 32 1 0 -4.875363 2.481298 -0.465523 33 1 0 -4.507657 0.234044 -1.709460 34 1 0 -4.811043 -3.314101 1.405777 35 1 0 5.154090 -0.665016 0.811636 36 1 0 3.161189 -2.018442 1.051957 37 1 0 2.202583 -0.929848 -1.624749 38 1 0 1.035120 -0.459584 1.146277 39 1 0 2.617142 1.452241 -0.661674 40 1 0 1.841239 1.849189 2.248339 41 1 0 0.872807 2.466993 0.880385 42 1 0 5.198562 0.830537 -0.943323 43 1 0 4.663846 -3.059508 -0.337348 44 1 0 1.648054 -3.099016 -0.979055 45 1 0 2.462110 4.011538 1.599926 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3950685 0.1464370 0.1185857 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2294.9479221427 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.86260767 A.U. after 9 cycles Convg = 0.9030D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000295165 RMS 0.000052837 Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 4.12D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00248 0.00280 0.00303 0.00487 0.00535 Eigenvalues --- 0.00565 0.00607 0.00998 0.01134 0.01299 Eigenvalues --- 0.01308 0.01333 0.01337 0.01341 0.01373 Eigenvalues --- 0.01432 0.01591 0.02244 0.02873 0.02992 Eigenvalues --- 0.03150 0.03295 0.04302 0.04421 0.04509 Eigenvalues --- 0.04728 0.04776 0.04791 0.04840 0.04923 Eigenvalues --- 0.05186 0.05400 0.05425 0.05502 0.05641 Eigenvalues --- 0.05675 0.05784 0.06057 0.06134 0.06200 Eigenvalues --- 0.06447 0.06565 0.06704 0.06885 0.07055 Eigenvalues --- 0.07121 0.07307 0.07416 0.07937 0.08044 Eigenvalues --- 0.09003 0.09223 0.10639 0.10845 0.10964 Eigenvalues --- 0.11423 0.11755 0.12327 0.13558 0.13790 Eigenvalues --- 0.14252 0.15635 0.15877 0.15993 0.15995 Eigenvalues --- 0.16009 0.16029 0.16048 0.16111 0.16338 Eigenvalues --- 0.16526 0.17157 0.17551 0.18443 0.18691 Eigenvalues --- 0.19481 0.19671 0.19968 0.20130 0.21586 Eigenvalues --- 0.22164 0.22615 0.25212 0.25910 0.26468 Eigenvalues --- 0.26974 0.27118 0.27472 0.27514 0.27871 Eigenvalues --- 0.29187 0.30556 0.31945 0.34094 0.34131 Eigenvalues --- 0.34259 0.34278 0.34308 0.34370 0.34402 Eigenvalues --- 0.34419 0.34540 0.34554 0.34615 0.34699 Eigenvalues --- 0.35433 0.36525 0.37756 0.38067 0.38196 Eigenvalues --- 0.38523 0.40222 0.41051 0.41219 0.41276 Eigenvalues --- 0.41322 0.41874 0.42028 0.42083 0.42765 Eigenvalues --- 0.46225 0.50919 0.51127 0.51258 0.51268 Eigenvalues --- 0.51310 0.51347 0.51385 0.515321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.399 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.46711 -0.44384 -0.07415 0.01196 0.02187 DIIS coeff's: 0.02203 -0.02885 0.02366 0.00019 Cosine: 0.974 > 0.500 Length: 1.480 GDIIS step was calculated using 9 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00561438 RMS(Int)= 0.00000755 Iteration 2 RMS(Cart)= 0.00001445 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90060 0.00017 0.00017 0.00003 0.00021 2.90080 R2 2.63798 0.00013 -0.00002 0.00004 0.00002 2.63799 R3 2.66148 0.00003 0.00012 0.00008 0.00020 2.66169 R4 2.09377 -0.00002 0.00005 0.00002 0.00006 2.09383 R5 2.88044 0.00006 -0.00008 0.00020 0.00012 2.88056 R6 2.68429 -0.00004 0.00003 -0.00006 -0.00003 2.68425 R7 2.07525 0.00001 -0.00001 0.00003 0.00002 2.07527 R8 2.91738 -0.00001 -0.00013 0.00009 -0.00004 2.91734 R9 2.70847 -0.00001 -0.00008 0.00003 -0.00005 2.70843 R10 2.07816 -0.00001 0.00000 -0.00003 -0.00003 2.07812 R11 2.89990 0.00001 0.00011 -0.00005 0.00005 2.89995 R12 2.67840 -0.00002 0.00003 -0.00004 -0.00001 2.67840 R13 2.08453 -0.00002 -0.00002 -0.00005 -0.00006 2.08446 R14 2.88007 0.00003 0.00015 0.00002 0.00017 2.88024 R15 2.69226 -0.00004 0.00001 -0.00020 -0.00019 2.69207 R16 2.08834 -0.00001 -0.00000 0.00001 0.00000 2.08835 R17 2.69463 -0.00002 -0.00002 0.00000 -0.00002 2.69461 R18 2.07753 -0.00001 0.00000 -0.00003 -0.00002 2.07751 R19 2.07089 -0.00001 -0.00003 -0.00005 -0.00009 2.07080 R20 2.71077 0.00017 -0.00001 0.00005 0.00004 2.71081 R21 1.83471 0.00001 0.00000 -0.00001 -0.00001 1.83470 R22 1.83288 0.00002 -0.00002 0.00003 0.00001 1.83288 R23 1.84166 0.00005 -0.00006 0.00009 0.00003 1.84169 R24 1.82879 0.00000 -0.00003 -0.00003 -0.00006 1.82874 R25 2.89760 -0.00002 -0.00005 0.00001 -0.00005 2.89756 R26 2.65429 -0.00002 0.00001 -0.00008 -0.00008 2.65421 R27 2.67312 0.00009 -0.00010 0.00024 0.00014 2.67326 R28 2.07975 -0.00001 -0.00002 -0.00003 -0.00005 2.07971 R29 2.89526 0.00005 0.00007 0.00007 0.00014 2.89540 R30 2.68987 -0.00002 -0.00008 -0.00001 -0.00009 2.68978 R31 2.08033 -0.00001 -0.00001 -0.00004 -0.00005 2.08028 R32 2.89087 0.00003 0.00025 0.00018 0.00042 2.89129 R33 2.67499 -0.00003 -0.00008 -0.00006 -0.00014 2.67485 R34 2.07883 0.00001 0.00005 0.00001 0.00006 2.07889 R35 2.91687 0.00009 -0.00006 -0.00003 -0.00009 2.91678 R36 2.07382 -0.00002 -0.00002 -0.00002 -0.00004 2.07378 R37 2.87214 0.00001 0.00000 -0.00008 -0.00008 2.87206 R38 2.71405 0.00004 0.00005 0.00015 0.00020 2.71425 R39 2.07412 -0.00001 -0.00001 -0.00007 -0.00008 2.07405 R40 2.68963 -0.00004 -0.00008 -0.00000 -0.00008 2.68955 R41 2.08189 -0.00001 0.00000 -0.00004 -0.00004 2.08185 R42 2.07623 -0.00012 0.00003 -0.00004 -0.00002 2.07622 R43 1.83635 0.00001 0.00002 -0.00000 0.00001 1.83636 R44 1.83162 0.00002 -0.00001 0.00001 -0.00000 1.83162 R45 1.83681 0.00001 -0.00002 0.00001 -0.00001 1.83680 R46 1.83075 0.00002 0.00000 0.00001 0.00001 1.83076 A1 1.86339 0.00009 -0.00006 -0.00016 -0.00022 1.86317 A2 1.94473 -0.00007 -0.00008 -0.00024 -0.00032 1.94441 A3 1.90448 0.00005 0.00012 0.00023 0.00035 1.90483 A4 1.91792 -0.00005 0.00019 -0.00032 -0.00014 1.91778 A5 1.92663 -0.00003 0.00016 0.00018 0.00034 1.92697 A6 1.90649 -0.00000 -0.00032 0.00031 -0.00001 1.90648 A7 1.91160 -0.00002 0.00029 0.00001 0.00030 1.91191 A8 1.92557 0.00009 0.00006 0.00017 0.00024 1.92581 A9 1.87759 -0.00000 -0.00031 0.00002 -0.00030 1.87729 A10 1.89884 -0.00002 0.00001 -0.00011 -0.00010 1.89874 A11 1.90017 0.00000 -0.00000 -0.00001 -0.00001 1.90016 A12 1.94969 -0.00006 -0.00004 -0.00008 -0.00012 1.94956 A13 1.93854 0.00000 -0.00011 0.00019 0.00008 1.93863 A14 1.88235 0.00004 -0.00026 0.00033 0.00007 1.88242 A15 1.88767 -0.00001 0.00006 0.00005 0.00010 1.88777 A16 1.90473 -0.00005 0.00013 -0.00010 0.00003 1.90476 A17 1.92318 0.00003 -0.00002 -0.00010 -0.00011 1.92307 A18 1.92705 -0.00001 0.00019 -0.00036 -0.00017 1.92688 A19 1.93787 0.00002 0.00001 -0.00003 -0.00002 1.93785 A20 1.90643 -0.00005 0.00013 -0.00013 -0.00001 1.90643 A21 1.90352 0.00002 0.00016 0.00018 0.00034 1.90386 A22 1.90892 0.00003 0.00014 -0.00000 0.00014 1.90906 A23 1.87869 -0.00001 -0.00034 -0.00003 -0.00037 1.87832 A24 1.92843 -0.00001 -0.00011 0.00002 -0.00009 1.92835 A25 1.97399 -0.00001 -0.00025 -0.00004 -0.00029 1.97370 A26 1.94523 0.00001 0.00031 -0.00010 0.00022 1.94545 A27 1.87905 0.00001 -0.00015 0.00021 0.00006 1.87911 A28 1.85814 -0.00001 0.00007 -0.00026 -0.00019 1.85795 A29 1.88919 0.00001 -0.00004 0.00028 0.00025 1.88943 A30 1.91752 -0.00002 0.00004 -0.00008 -0.00004 1.91748 A31 1.86988 0.00008 0.00011 0.00040 0.00051 1.87039 A32 1.89086 0.00001 0.00003 0.00011 0.00014 1.89100 A33 1.89764 -0.00003 -0.00005 -0.00010 -0.00015 1.89749 A34 1.95057 -0.00006 -0.00007 -0.00050 -0.00057 1.95000 A35 1.95646 -0.00001 -0.00002 0.00020 0.00018 1.95664 A36 1.89663 0.00000 -0.00001 -0.00008 -0.00009 1.89654 A37 2.04409 0.00030 0.00088 0.00019 0.00107 2.04517 A38 1.84615 -0.00004 0.00007 -0.00001 0.00005 1.84620 A39 1.88391 0.00001 0.00004 0.00011 0.00015 1.88406 A40 1.83064 -0.00002 0.00013 -0.00022 -0.00010 1.83055 A41 1.95456 0.00003 0.00002 0.00014 0.00016 1.95472 A42 1.88076 -0.00001 0.00012 -0.00002 0.00010 1.88086 A43 1.90332 0.00003 0.00007 0.00010 0.00017 1.90349 A44 1.90216 -0.00002 -0.00019 -0.00030 -0.00049 1.90167 A45 1.93368 -0.00001 -0.00001 0.00006 0.00005 1.93373 A46 1.97211 -0.00001 0.00010 -0.00000 0.00010 1.97221 A47 1.93705 -0.00002 0.00004 -0.00010 -0.00006 1.93699 A48 1.81433 0.00002 -0.00003 0.00024 0.00022 1.81455 A49 1.94747 0.00002 -0.00015 0.00005 -0.00010 1.94737 A50 1.99398 -0.00002 0.00013 -0.00010 0.00003 1.99401 A51 1.86328 -0.00000 -0.00010 -0.00000 -0.00010 1.86318 A52 1.84635 0.00002 0.00009 0.00016 0.00025 1.84660 A53 1.87963 -0.00001 -0.00015 0.00000 -0.00015 1.87949 A54 1.93108 -0.00000 0.00016 -0.00010 0.00006 1.93114 A55 1.93226 0.00003 0.00040 0.00007 0.00046 1.93273 A56 1.91247 -0.00004 0.00004 -0.00014 -0.00010 1.91237 A57 1.88912 0.00001 0.00006 -0.00013 -0.00007 1.88904 A58 1.90786 0.00000 -0.00026 0.00022 -0.00004 1.90782 A59 1.88475 -0.00000 -0.00025 0.00011 -0.00014 1.88462 A60 1.93734 -0.00000 0.00001 -0.00012 -0.00011 1.93723 A61 1.90679 -0.00020 -0.00068 0.00017 -0.00052 1.90627 A62 1.88972 0.00024 0.00065 -0.00011 0.00054 1.89026 A63 1.91818 0.00002 0.00004 0.00013 0.00016 1.91834 A64 1.91964 -0.00004 0.00011 -0.00018 -0.00007 1.91957 A65 1.89884 0.00003 -0.00016 0.00022 0.00006 1.89890 A66 1.93060 -0.00005 0.00004 -0.00022 -0.00018 1.93042 A67 1.98463 0.00010 0.00017 -0.00008 0.00009 1.98472 A68 1.92940 0.00002 -0.00038 0.00011 -0.00028 1.92913 A69 1.88520 -0.00003 0.00032 -0.00003 0.00029 1.88549 A70 1.86247 -0.00011 -0.00018 0.00014 -0.00005 1.86242 A71 1.88826 0.00002 0.00011 -0.00014 -0.00002 1.88823 A72 1.91294 -0.00000 -0.00004 0.00001 -0.00003 1.91290 A73 1.88008 0.00003 0.00005 0.00016 0.00021 1.88029 A74 1.89850 0.00002 0.00001 0.00006 0.00007 1.89858 A75 1.90357 0.00004 -0.00024 -0.00006 -0.00030 1.90328 A76 1.94761 -0.00002 0.00005 -0.00010 -0.00005 1.94756 A77 1.93882 -0.00001 -0.00004 0.00020 0.00016 1.93898 A78 1.89449 -0.00005 0.00016 -0.00027 -0.00011 1.89438 A79 1.86449 0.00001 0.00005 -0.00002 0.00003 1.86452 A80 1.89785 -0.00001 0.00002 -0.00011 -0.00009 1.89776 A81 1.83605 0.00001 0.00015 -0.00011 0.00004 1.83609 A82 1.99444 -0.00001 -0.00002 0.00003 0.00002 1.99446 A83 1.87817 -0.00002 0.00007 -0.00008 -0.00001 1.87816 D1 3.10250 -0.00003 0.00005 -0.00080 -0.00075 3.10176 D2 -1.09098 -0.00001 0.00028 -0.00082 -0.00053 -1.09152 D3 1.03975 -0.00003 0.00007 -0.00080 -0.00073 1.03902 D4 1.00825 0.00001 -0.00009 -0.00017 -0.00026 1.00799 D5 3.09795 0.00003 0.00014 -0.00019 -0.00005 3.09791 D6 -1.05450 0.00001 -0.00007 -0.00017 -0.00024 -1.05475 D7 -1.09837 0.00001 0.00027 -0.00055 -0.00028 -1.09865 D8 0.99133 0.00004 0.00050 -0.00057 -0.00006 0.99126 D9 3.12206 0.00002 0.00029 -0.00055 -0.00026 3.12180 D10 2.80094 0.00024 0.00554 0.00104 0.00658 2.80752 D11 -1.37082 0.00019 0.00552 0.00047 0.00599 -1.36483 D12 0.73305 0.00014 0.00535 0.00076 0.00610 0.73915 D13 -1.10725 -0.00002 0.00052 -0.00037 0.00014 -1.10711 D14 3.11419 -0.00007 0.00052 0.00018 0.00070 3.11489 D15 0.99819 -0.00000 0.00041 -0.00004 0.00038 0.99857 D16 -0.87849 -0.00001 -0.00007 0.00031 0.00024 -0.87825 D17 -2.96491 0.00003 -0.00001 0.00011 0.00010 -2.96481 D18 1.23400 0.00002 -0.00012 0.00033 0.00021 1.23422 D19 -2.98451 -0.00010 -0.00033 0.00016 -0.00017 -2.98468 D20 1.21225 -0.00006 -0.00027 -0.00004 -0.00031 1.21194 D21 -0.87202 -0.00007 -0.00038 0.00018 -0.00020 -0.87221 D22 1.17015 -0.00002 -0.00028 0.00033 0.00005 1.17020 D23 -0.91627 0.00002 -0.00022 0.00013 -0.00009 -0.91636 D24 -3.00054 0.00001 -0.00033 0.00035 0.00002 -3.00052 D25 1.10604 0.00001 0.00001 0.00002 0.00003 1.10607 D26 -3.07974 0.00003 0.00042 0.00006 0.00048 -3.07926 D27 -0.98159 -0.00001 0.00039 -0.00007 0.00033 -0.98126 D28 0.84765 -0.00001 -0.00015 -0.00035 -0.00050 0.84715 D29 -1.25894 -0.00003 -0.00041 -0.00025 -0.00066 -1.25961 D30 2.91499 -0.00000 -0.00046 -0.00030 -0.00076 2.91423 D31 2.92066 0.00000 -0.00045 0.00010 -0.00034 2.92032 D32 0.81407 -0.00001 -0.00072 0.00021 -0.00050 0.81356 D33 -1.29518 0.00001 -0.00076 0.00016 -0.00060 -1.29578 D34 -1.24382 -0.00002 -0.00014 -0.00047 -0.00061 -1.24443 D35 2.93277 -0.00004 -0.00041 -0.00036 -0.00077 2.93200 D36 0.82352 -0.00002 -0.00045 -0.00042 -0.00087 0.82265 D37 -2.75505 -0.00000 -0.00034 0.00134 0.00099 -2.75405 D38 1.42041 0.00001 -0.00013 0.00097 0.00083 1.42124 D39 -0.69595 0.00001 -0.00032 0.00138 0.00106 -0.69488 D40 -3.01005 0.00003 0.00002 0.00054 0.00056 -3.00950 D41 -0.91719 0.00002 0.00016 0.00010 0.00026 -0.91692 D42 1.18682 0.00002 0.00031 0.00007 0.00039 1.18720 D43 -0.90493 0.00000 0.00028 0.00035 0.00063 -0.90430 D44 1.18794 -0.00001 0.00042 -0.00009 0.00034 1.18827 D45 -2.99124 -0.00001 0.00057 -0.00011 0.00046 -2.99078 D46 1.19085 0.00000 0.00003 0.00036 0.00039 1.19124 D47 -2.99946 -0.00001 0.00017 -0.00008 0.00009 -2.99937 D48 -0.89546 -0.00001 0.00032 -0.00011 0.00022 -0.89524 D49 -0.63772 0.00003 -0.00018 0.00151 0.00133 -0.63639 D50 -2.76190 0.00002 -0.00036 0.00163 0.00127 -2.76063 D51 1.45627 0.00002 0.00003 0.00166 0.00169 1.45796 D52 -1.15558 -0.00002 0.00033 -0.00235 -0.00201 -1.15760 D53 3.02059 -0.00000 0.00033 -0.00203 -0.00170 3.01889 D54 0.96227 0.00000 0.00035 -0.00193 -0.00158 0.96069 D55 2.98555 -0.00003 0.00004 -0.00201 -0.00197 2.98358 D56 0.87854 -0.00000 0.00004 -0.00170 -0.00166 0.87688 D57 -1.17978 0.00000 0.00006 -0.00160 -0.00154 -1.18132 D58 0.92490 -0.00001 -0.00003 -0.00193 -0.00195 0.92294 D59 -1.18211 0.00001 -0.00003 -0.00161 -0.00164 -1.18376 D60 3.04275 0.00002 -0.00001 -0.00151 -0.00152 3.04123 D61 1.05678 0.00003 -0.00035 0.00043 0.00009 1.05687 D62 -3.06637 0.00001 -0.00041 0.00014 -0.00027 -3.06664 D63 -1.02449 0.00001 -0.00040 0.00029 -0.00010 -1.02460 D64 2.82389 -0.00007 -0.00396 -0.00837 -0.01233 2.81155 D65 -1.39061 -0.00004 -0.00389 -0.00828 -0.01217 -1.40278 D66 0.74354 -0.00009 -0.00396 -0.00862 -0.01258 0.73096 D67 2.14866 -0.00002 0.00113 -0.00204 -0.00091 2.14775 D68 -2.04405 -0.00005 0.00125 -0.00223 -0.00098 -2.04503 D69 0.06647 0.00004 0.00173 -0.00249 -0.00076 0.06570 D70 -1.18765 -0.00001 -0.00002 0.00033 0.00031 -1.18734 D71 0.90566 0.00001 0.00008 0.00050 0.00058 0.90625 D72 3.04621 -0.00001 0.00030 0.00030 0.00060 3.04681 D73 0.97254 -0.00001 0.00003 0.00020 0.00023 0.97277 D74 3.06586 0.00001 0.00013 0.00037 0.00050 3.06636 D75 -1.07678 -0.00001 0.00035 0.00017 0.00052 -1.07626 D76 2.95858 -0.00000 -0.00012 0.00035 0.00024 2.95882 D77 -1.23129 0.00002 -0.00001 0.00052 0.00051 -1.23078 D78 0.90925 0.00000 0.00020 0.00032 0.00053 0.90978 D79 3.08499 0.00001 0.00028 0.00061 0.00089 3.08588 D80 0.96683 0.00001 0.00040 0.00092 0.00132 0.96815 D81 -1.06327 0.00001 0.00035 0.00068 0.00103 -1.06224 D82 -1.07225 -0.00001 -0.00108 -0.00012 -0.00120 -1.07345 D83 1.04657 0.00001 -0.00106 -0.00021 -0.00126 1.04530 D84 -3.13494 -0.00000 -0.00097 -0.00018 -0.00115 -3.13608 D85 -0.90891 -0.00000 0.00070 -0.00026 0.00044 -0.90848 D86 -3.01456 -0.00000 0.00074 -0.00049 0.00025 -3.01431 D87 1.15368 0.00002 0.00066 -0.00017 0.00049 1.15417 D88 -3.08717 -0.00000 0.00057 -0.00027 0.00029 -3.08688 D89 1.09036 0.00000 0.00061 -0.00049 0.00011 1.09048 D90 -1.02458 0.00002 0.00053 -0.00018 0.00035 -1.02423 D91 1.13052 -0.00000 0.00041 -0.00024 0.00017 1.13069 D92 -0.97513 -0.00000 0.00045 -0.00046 -0.00001 -0.97514 D93 -3.09008 0.00002 0.00037 -0.00015 0.00023 -3.08985 D94 1.17842 0.00001 0.00203 0.00379 0.00582 1.18424 D95 -2.95569 0.00003 0.00199 0.00390 0.00589 -2.94980 D96 -0.92477 0.00003 0.00194 0.00394 0.00588 -0.91888 D97 2.95360 0.00011 -0.00023 -0.00019 -0.00043 2.95317 D98 0.88167 -0.00003 -0.00068 -0.00005 -0.00073 0.88093 D99 -1.23545 0.00003 -0.00070 0.00019 -0.00051 -1.23596 D100 -1.22119 0.00008 -0.00010 -0.00019 -0.00028 -1.22148 D101 2.99005 -0.00006 -0.00054 -0.00004 -0.00059 2.98947 D102 0.87294 0.00001 -0.00056 0.00020 -0.00036 0.87257 D103 0.88836 0.00008 -0.00038 -0.00014 -0.00052 0.88783 D104 -1.18358 -0.00006 -0.00083 0.00000 -0.00083 -1.18441 D105 2.98249 0.00001 -0.00085 0.00024 -0.00060 2.98188 D106 -0.92450 0.00001 -0.00125 -0.00011 -0.00136 -0.92586 D107 -3.04490 -0.00001 -0.00160 -0.00024 -0.00185 -3.04674 D108 1.16107 -0.00001 -0.00114 -0.00044 -0.00158 1.15948 D109 1.16357 0.00020 0.00104 -0.00012 0.00092 1.16449 D110 -3.02521 0.00013 0.00065 0.00008 0.00072 -3.02448 D111 -0.93237 0.00013 0.00057 0.00013 0.00070 -0.93167 D112 -3.03723 0.00007 0.00067 -0.00009 0.00058 -3.03665 D113 -0.94282 0.00001 0.00028 0.00011 0.00038 -0.94244 D114 1.15002 0.00000 0.00020 0.00016 0.00036 1.15038 D115 -0.93923 0.00005 0.00057 -0.00007 0.00049 -0.93873 D116 1.15518 -0.00001 0.00017 0.00013 0.00029 1.15548 D117 -3.03516 -0.00002 0.00009 0.00018 0.00027 -3.03489 D118 -2.93423 -0.00001 -0.00108 0.00146 0.00038 -2.93385 D119 1.23524 -0.00001 -0.00117 0.00144 0.00027 1.23552 D120 -0.82819 0.00002 -0.00123 0.00176 0.00053 -0.82766 D121 1.21708 -0.00001 -0.00057 0.00128 0.00071 1.21779 D122 -0.89662 -0.00001 -0.00066 0.00126 0.00060 -0.89602 D123 -2.96005 0.00002 -0.00072 0.00158 0.00086 -2.95920 D124 -0.84003 0.00003 -0.00048 0.00127 0.00078 -0.83925 D125 -2.95374 0.00003 -0.00058 0.00126 0.00068 -2.95306 D126 1.26602 0.00006 -0.00064 0.00157 0.00093 1.26695 D127 1.07430 0.00002 0.00082 0.00015 0.00097 1.07527 D128 -3.04261 0.00008 0.00067 0.00021 0.00088 -3.04173 D129 -1.00179 0.00005 0.00069 0.00012 0.00081 -1.00098 D130 3.13893 0.00000 -0.00074 0.00044 -0.00030 3.13863 D131 -1.06155 0.00003 -0.00066 0.00055 -0.00011 -1.06165 D132 1.05517 -0.00006 -0.00045 0.00029 -0.00017 1.05500 Item Value Threshold Converged? Maximum Force 0.000295 0.002500 YES RMS Force 0.000053 0.001667 YES Maximum Displacement 0.023974 0.010000 NO RMS Displacement 0.005615 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535039 0.000000 3 C 2.499092 1.524327 0.000000 4 C 2.868839 2.529681 1.543792 0.000000 5 C 2.348716 2.891443 2.537451 1.534590 0.000000 6 C 3.651329 4.282279 3.906870 2.551902 1.524159 7 O 1.395966 2.353791 3.698265 4.149132 3.574334 8 O 2.426900 1.420444 2.395003 3.761172 4.159198 9 O 3.738454 2.391113 1.433238 2.426526 3.774290 10 O 3.544875 3.032429 2.415271 1.417347 2.409861 11 O 1.408504 2.432796 2.884742 2.446308 1.424581 12 O 4.708338 5.162911 4.399913 2.964826 2.374700 13 C 5.328419 6.475221 7.769996 8.109316 7.105160 14 C 4.806505 6.096342 7.300874 7.364699 6.231623 15 C 3.495938 4.708813 5.942104 6.004976 4.997346 16 C 2.415765 3.681225 4.889763 5.197410 4.283553 17 C 3.448075 4.406751 5.688805 6.310430 5.561137 18 C 3.570400 4.301437 5.378269 6.228478 5.643177 19 O 5.774585 6.686119 8.109851 8.562110 7.731272 20 O 5.834049 7.055686 8.274635 8.205806 7.075280 21 O 3.563263 4.831106 5.836273 5.535821 4.390605 22 O 4.672566 5.779497 6.999361 7.496575 6.565504 23 O 4.845306 5.333429 6.443673 7.454079 6.997120 24 H 1.108006 2.167782 2.755203 3.218245 2.581720 25 H 2.140001 1.098185 2.147666 2.813369 3.278652 26 H 2.802393 2.139601 1.099695 2.182692 2.879139 27 H 3.805417 3.466113 2.171055 1.103050 2.143934 28 H 2.606457 3.286516 2.815140 2.146035 1.105105 29 H 3.831341 4.789756 4.666308 3.480824 2.141614 30 H 3.984368 4.418229 4.134577 2.743948 2.143797 31 H 2.580483 1.926220 3.221685 4.443757 4.651946 32 H 4.438797 3.205204 1.962574 2.754454 4.171087 33 H 3.944929 3.049610 2.353522 1.915263 3.202067 34 H 5.508159 5.944425 5.201851 3.698725 3.197293 35 H 6.279140 7.481021 8.724676 9.031307 7.949317 36 H 4.908664 6.334653 7.381231 7.332423 6.058763 37 H 3.843006 4.773676 6.138991 6.319863 5.520325 38 H 2.456033 3.922121 4.859347 4.997007 3.875675 39 H 3.817543 4.490358 5.910874 6.643734 6.071059 40 H 3.858198 4.781805 5.647957 6.354213 5.610591 41 H 2.892630 3.359036 4.388179 5.375627 4.997777 42 H 6.277387 7.095842 8.526791 9.114965 8.350018 43 H 6.640297 7.916269 9.107738 9.021117 7.823252 44 H 4.506734 5.709975 6.727694 6.361901 5.227083 45 H 5.219922 5.574664 6.522227 7.623250 7.263555 6 7 8 9 10 6 C 0.000000 7 O 4.651683 0.000000 8 O 5.618894 2.798066 0.000000 9 O 4.953471 4.735507 2.871135 0.000000 10 O 2.865113 4.553771 4.339411 2.699521 0.000000 11 O 2.362712 2.295626 3.667339 4.125734 2.933260 12 O 1.425928 5.864304 6.424824 5.321484 3.434610 13 C 7.766683 4.174999 6.472075 8.864501 8.548172 14 C 6.658154 3.765246 6.429505 8.452941 7.697634 15 C 5.520877 2.417402 5.185055 7.034522 6.243649 16 C 5.164260 1.434499 3.979174 6.052023 5.715641 17 C 6.592598 2.414724 4.190935 6.740776 6.913167 18 C 6.873601 3.013404 3.756062 6.403668 7.060130 19 O 8.445437 4.450779 6.573101 9.040353 8.838061 20 O 7.283080 4.764462 7.494195 9.358645 8.337939 21 O 4.558139 2.912596 5.650001 6.959462 5.646726 22 O 7.431059 3.679879 5.605891 8.119250 8.125044 23 O 8.266124 4.172528 4.497285 7.298673 8.244520 24 H 3.944391 2.062779 2.657918 4.102290 4.218613 25 H 4.432965 2.571165 2.092201 2.567615 2.765580 26 H 4.310881 4.048701 2.548848 2.088632 3.357200 27 H 2.839095 5.148664 4.535623 2.791136 2.078440 28 H 2.144677 3.885041 4.311173 4.156936 3.340240 29 H 1.099371 4.622475 6.064676 5.834187 3.835789 30 H 1.095822 4.839026 5.826966 4.964369 2.476478 31 H 6.042782 2.426974 0.970880 3.692809 4.878721 32 H 5.287405 5.540580 3.567606 0.969920 3.182664 33 H 3.821695 4.897499 4.169613 2.095932 0.974580 34 H 1.952395 6.588230 7.256233 6.008299 3.872149 35 H 8.545096 5.202259 7.452827 9.863185 9.527068 36 H 6.393028 4.116966 6.737884 8.639481 7.799192 37 H 6.095889 2.573911 5.152692 7.061506 6.379996 38 H 4.684100 2.081919 4.344357 6.165567 5.701840 39 H 7.128607 2.587394 4.137617 6.785886 7.081538 40 H 6.765926 3.557307 4.393585 6.801435 7.327842 41 H 6.351453 2.610805 2.703718 5.350595 6.224745 42 H 9.168691 4.973779 6.793872 9.415152 9.456595 43 H 7.978484 5.605902 8.318507 10.234545 9.208864 44 H 5.210869 3.782236 6.525564 7.797869 6.341963 45 H 8.599493 4.765559 4.608989 7.324462 8.513560 11 12 13 14 15 11 O 0.000000 12 O 3.593682 0.000000 13 C 5.831501 8.987501 0.000000 14 C 4.954549 7.920919 1.533321 0.000000 15 C 3.630902 6.852727 2.535056 1.532178 0.000000 16 C 3.015535 6.372024 2.920470 2.519640 1.530005 17 C 4.386541 7.722884 2.394742 2.876059 2.517419 18 C 4.742731 7.810872 3.680183 4.268224 3.892697 19 O 6.369414 9.742254 1.404548 2.393852 2.984555 20 O 5.780254 8.595819 2.483890 1.423370 2.358250 21 O 3.131529 5.917659 3.767007 2.409167 1.415472 22 O 5.408757 8.545785 1.414630 2.400333 2.865034 23 O 6.086561 9.198245 4.081986 5.059607 4.891767 24 H 2.059063 4.788232 5.367168 4.990999 3.918400 25 H 2.669727 5.431075 6.676474 6.201905 4.718263 26 H 3.359668 4.609995 7.867281 7.514662 6.283808 27 H 3.366520 2.684598 9.014935 8.270548 6.972426 28 H 2.078588 2.545868 7.125419 6.364958 5.293934 29 H 2.510281 2.098210 7.191855 5.994479 5.027692 30 H 2.657473 2.100049 8.059175 6.888270 5.653198 31 H 3.877471 6.995494 5.801628 5.866258 4.662928 32 H 4.768572 5.403134 9.626399 9.224863 7.841871 33 H 3.631586 4.287724 9.008769 8.269986 6.780229 34 H 4.293707 0.967725 9.612109 8.452091 7.403754 35 H 6.734995 9.715204 1.100533 2.181840 3.486996 36 H 4.931830 7.551858 2.129777 1.100839 2.141092 37 H 4.099121 7.475086 2.806053 2.147700 1.100102 38 H 2.822273 5.776632 3.378838 2.835549 2.151121 39 H 4.819795 8.323501 2.643243 3.256564 2.778666 40 H 4.865868 7.589311 3.910288 4.401355 4.214571 41 H 4.208886 7.237848 4.514525 4.875424 4.167156 42 H 7.020757 10.430083 1.925460 3.230909 3.822496 43 H 6.578785 9.241471 2.723930 1.962550 3.209919 44 H 4.012641 6.565894 3.933462 2.470598 1.915672 45 H 6.506794 9.417261 4.989600 5.932006 5.726078 16 17 18 19 20 16 C 0.000000 17 C 1.543493 0.000000 18 C 2.565005 1.519828 0.000000 19 O 3.521179 2.865293 4.194788 0.000000 20 O 3.727717 4.167752 5.624644 2.821430 0.000000 21 O 2.403493 3.754696 4.953346 4.292098 2.774424 22 O 2.449571 1.436319 2.372366 2.350871 3.685151 23 O 3.769583 2.377635 1.423248 4.317759 6.328437 24 H 2.586469 3.370080 3.113643 6.001167 6.179443 25 H 3.996254 4.813559 4.981266 6.716094 6.978502 26 H 5.051356 5.688747 5.113152 8.323277 8.614802 27 H 6.112065 7.189254 6.968221 9.546230 9.142858 28 H 4.378392 5.509914 5.366587 7.893783 7.351163 29 H 4.832816 6.299195 6.708863 7.973834 6.568562 30 H 5.492237 6.963495 7.386697 8.591181 7.351778 31 H 3.549728 3.585047 3.340832 5.762965 6.889813 32 H 6.792452 7.455347 6.983138 9.870381 10.175870 33 H 6.181010 7.243508 7.301359 9.193022 8.931450 34 H 7.079081 8.488336 8.672350 10.349463 9.001447 35 H 3.876870 3.287522 4.358242 2.071445 2.853991 36 H 2.769283 3.244966 4.402001 3.315523 2.083938 37 H 2.142500 2.793039 4.224262 2.699135 2.570152 38 H 1.097399 2.186058 2.785492 4.285641 4.101136 39 H 2.153056 1.097539 2.134430 2.527783 4.318245 40 H 2.888153 2.145142 1.101668 4.727444 5.818503 41 H 2.708448 2.146395 1.098686 4.914854 6.189597 42 H 4.089471 3.092612 4.174533 0.971762 3.737386 43 H 4.455499 4.746209 6.138224 3.180854 0.969251 44 H 3.224515 4.416133 5.728508 4.347777 2.299487 45 H 4.485864 3.220376 1.948979 5.280232 7.238271 21 22 23 24 25 21 O 0.000000 22 O 4.117948 0.000000 23 O 6.109323 2.835480 0.000000 24 H 4.092799 4.485027 4.446977 0.000000 25 H 4.748280 6.183176 5.946870 3.058558 0.000000 26 H 6.277998 6.937881 6.150794 2.605713 3.043086 27 H 6.456612 8.334047 8.188786 3.926741 3.842914 28 H 4.821940 6.427036 6.727920 2.343897 3.951519 29 H 3.960126 6.954596 8.123982 4.044324 4.972404 30 H 4.605481 7.856485 8.742460 4.529308 4.295594 31 H 5.308901 5.013961 3.963291 2.937232 2.285689 32 H 7.733881 8.807814 7.864473 4.627627 3.512513 33 H 6.323451 8.537181 8.381913 4.623057 2.687615 34 H 6.343722 9.272553 10.068508 5.675430 6.089795 35 H 4.567826 1.990936 4.610959 6.208650 7.734814 36 H 2.605450 2.626670 5.316042 4.909121 6.573750 37 H 2.080775 3.287440 5.024957 4.447778 4.583761 38 H 2.570988 2.769657 4.134183 2.274379 4.417100 39 H 4.102261 2.079736 2.511480 3.973136 4.709930 40 H 5.122518 2.533782 2.095960 3.147223 5.574774 41 H 5.061202 3.321348 2.087672 2.450175 4.121695 42 H 5.180225 2.489811 3.975656 6.411503 7.189842 43 H 3.586308 3.995678 6.761386 6.886465 7.895103 44 H 0.971991 4.579364 6.793760 5.064196 5.521700 45 H 6.871002 3.683311 0.968797 4.684337 6.294815 26 27 28 29 30 26 H 0.000000 27 H 2.429832 0.000000 28 H 2.716225 2.384616 0.000000 29 H 4.984510 3.835229 2.505190 0.000000 30 H 4.771184 3.167311 3.046867 1.783391 0.000000 31 H 3.458929 5.318915 4.867675 6.368733 6.190585 32 H 2.219913 2.729513 4.395778 6.222679 5.383948 33 H 3.352117 2.439951 4.026191 4.794518 3.440069 34 H 5.498938 3.407055 3.488621 2.471156 2.244792 35 H 8.750939 9.892275 7.883794 7.885364 8.896023 36 H 7.488389 8.141326 6.048435 5.619939 6.762549 37 H 6.597560 7.358104 5.950532 5.729778 6.067643 38 H 4.869655 5.784857 3.759268 4.244773 5.201729 39 H 6.037442 7.594134 6.167329 6.920567 7.359604 40 H 5.237087 6.980330 5.147872 6.512091 7.415891 41 H 4.117119 6.103214 4.760016 6.354671 6.835705 42 H 8.664842 10.080988 8.443865 8.733633 9.358176 43 H 9.387190 9.921716 8.020753 7.187684 8.103598 44 H 7.217510 7.279830 5.704814 4.547196 5.146771 45 H 6.089478 8.262180 6.891213 8.521292 9.138249 31 32 33 34 35 31 H 0.000000 32 H 4.462967 0.000000 33 H 4.752561 2.594791 0.000000 34 H 7.798829 6.085150 4.724454 0.000000 35 H 6.806995 10.593724 10.022936 10.326599 0.000000 36 H 6.300003 9.337250 8.450943 8.082513 2.421081 37 H 4.494107 7.937540 6.803291 8.001814 3.836391 38 H 4.131039 6.799769 6.272213 6.509112 4.138736 39 H 3.341548 7.569740 7.305785 9.064133 3.617597 40 H 4.163995 7.286586 7.661630 8.462253 4.400319 41 H 2.417586 5.916371 6.384476 8.123635 5.305082 42 H 5.953999 10.222460 9.753087 11.084012 2.305750 43 H 7.717365 11.029774 9.830384 9.631323 2.703176 44 H 6.126810 8.592628 7.024796 6.886081 4.629067 45 H 4.225350 7.791186 8.601693 10.324234 5.453642 36 37 38 39 40 36 H 0.000000 37 H 3.044396 0.000000 38 H 2.639191 3.043567 0.000000 39 H 3.908737 2.603488 3.070242 0.000000 40 H 4.258247 4.781014 2.682242 3.037619 0.000000 41 H 5.038206 4.425459 2.942089 2.539815 1.786197 42 H 4.030899 3.541621 4.834138 2.669819 4.742914 43 H 2.294061 3.500962 4.703825 4.967040 6.225182 44 H 2.754364 2.329470 3.444324 4.664394 5.911148 45 H 6.095157 5.906736 4.714841 3.418714 2.341237 41 42 43 44 45 41 H 0.000000 42 H 4.971484 0.000000 43 H 6.812120 3.977449 0.000000 44 H 5.919157 5.296468 3.081812 0.000000 45 H 2.330099 4.906765 7.657002 7.607666 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984377 0.415663 0.057156 2 6 0 -1.870574 1.398802 -0.720300 3 6 0 -3.266093 1.421711 -0.107459 4 6 0 -3.821655 -0.008681 0.061725 5 6 0 -2.790453 -0.923884 0.735516 6 6 0 -3.216289 -2.387128 0.760815 7 8 0 0.256763 0.401032 -0.581655 8 8 0 -1.323814 2.708511 -0.662199 9 8 0 -4.122143 2.156714 -0.991270 10 8 0 -4.155284 -0.533574 -1.211873 11 8 0 -1.535915 -0.880357 0.061965 12 8 0 -4.356933 -2.478829 1.611577 13 6 0 4.276079 -0.421871 0.192002 14 6 0 3.359810 -1.641025 0.033309 15 6 0 2.015340 -1.257611 -0.593560 16 6 0 1.373925 -0.096161 0.168370 17 6 0 2.393121 1.050564 0.337571 18 6 0 1.891652 2.190500 1.208749 19 8 0 4.663859 0.029224 -1.080357 20 8 0 3.893480 -2.669748 -0.793073 21 8 0 1.144291 -2.373005 -0.566500 22 8 0 3.600340 0.565797 0.946368 23 8 0 2.792644 3.281597 1.055918 24 1 0 -0.877327 0.770649 1.101283 25 1 0 -1.942390 1.034210 -1.753704 26 1 0 -3.203191 1.922360 0.869641 27 1 0 -4.712808 0.025008 0.710902 28 1 0 -2.668570 -0.580704 1.778889 29 1 0 -2.375992 -2.985545 1.140835 30 1 0 -3.439112 -2.706294 -0.263543 31 1 0 -0.465317 2.656443 -1.112619 32 1 0 -4.879056 2.477158 -0.476349 33 1 0 -4.505331 0.226213 -1.711871 34 1 0 -4.811360 -3.308561 1.407775 35 1 0 5.154512 -0.670658 0.806521 36 1 0 3.159884 -2.021737 1.046687 37 1 0 2.199134 -0.925996 -1.626263 38 1 0 1.035219 -0.459343 1.146972 39 1 0 2.619012 1.453926 -0.657851 40 1 0 1.847051 1.845018 2.253892 41 1 0 0.877680 2.467150 0.888693 42 1 0 5.198805 0.829008 -0.944343 43 1 0 4.656126 -3.065295 -0.344341 44 1 0 1.641904 -3.095190 -0.985542 45 1 0 2.469906 4.008008 1.609755 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3948480 0.1463830 0.1186397 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2294.8039072987 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.86261353 A.U. after 9 cycles Convg = 0.3925D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000106497 RMS 0.000020853 Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.79D+00 RLast= 2.76D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00157 0.00252 0.00307 0.00471 0.00509 Eigenvalues --- 0.00559 0.00605 0.00887 0.01085 0.01300 Eigenvalues --- 0.01324 0.01334 0.01340 0.01371 0.01387 Eigenvalues --- 0.01414 0.01587 0.01964 0.02894 0.02925 Eigenvalues --- 0.03157 0.03292 0.04312 0.04395 0.04516 Eigenvalues --- 0.04727 0.04775 0.04787 0.04856 0.04952 Eigenvalues --- 0.05174 0.05401 0.05420 0.05515 0.05668 Eigenvalues --- 0.05686 0.05779 0.06055 0.06057 0.06237 Eigenvalues --- 0.06447 0.06561 0.06748 0.06929 0.07051 Eigenvalues --- 0.07189 0.07296 0.07428 0.07940 0.08047 Eigenvalues --- 0.09002 0.09201 0.10640 0.10888 0.11046 Eigenvalues --- 0.11477 0.11777 0.12725 0.13553 0.13777 Eigenvalues --- 0.14234 0.15591 0.15875 0.15994 0.15998 Eigenvalues --- 0.16011 0.16041 0.16081 0.16114 0.16387 Eigenvalues --- 0.16513 0.17057 0.17630 0.18076 0.18688 Eigenvalues --- 0.19448 0.19695 0.20015 0.20205 0.21167 Eigenvalues --- 0.22010 0.22650 0.25444 0.25857 0.26622 Eigenvalues --- 0.26969 0.27183 0.27508 0.27665 0.27879 Eigenvalues --- 0.28825 0.30623 0.33754 0.34093 0.34170 Eigenvalues --- 0.34258 0.34283 0.34331 0.34368 0.34401 Eigenvalues --- 0.34510 0.34546 0.34581 0.34620 0.34792 Eigenvalues --- 0.35422 0.36405 0.37826 0.38072 0.38203 Eigenvalues --- 0.38621 0.40210 0.40844 0.41220 0.41321 Eigenvalues --- 0.41428 0.41795 0.41985 0.42191 0.42707 Eigenvalues --- 0.47632 0.50925 0.51124 0.51263 0.51273 Eigenvalues --- 0.51310 0.51347 0.51388 0.514921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.312 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.90263 -0.47117 -0.72082 0.33894 0.06418 DIIS coeff's: -0.08357 0.00274 -0.02515 0.01811 -0.02844 DIIS coeff's: 0.00255 Cosine: 0.683 > 0.500 Length: 1.115 GDIIS step was calculated using 11 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00725413 RMS(Int)= 0.00004717 Iteration 2 RMS(Cart)= 0.00004992 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000242 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90080 0.00001 -0.00003 -0.00013 -0.00015 2.90065 R2 2.63799 0.00004 -0.00011 0.00001 -0.00010 2.63789 R3 2.66169 -0.00001 0.00024 -0.00021 0.00003 2.66172 R4 2.09383 -0.00003 0.00002 -0.00010 -0.00008 2.09374 R5 2.88056 0.00003 -0.00000 0.00007 0.00007 2.88064 R6 2.68425 -0.00006 0.00023 -0.00021 0.00002 2.68427 R7 2.07527 0.00001 -0.00002 0.00003 0.00001 2.07527 R8 2.91734 -0.00001 -0.00009 0.00018 0.00009 2.91744 R9 2.70843 -0.00000 0.00000 0.00007 0.00007 2.70850 R10 2.07812 -0.00000 -0.00004 -0.00003 -0.00006 2.07806 R11 2.89995 0.00002 0.00011 0.00004 0.00015 2.90011 R12 2.67840 -0.00000 0.00006 0.00006 0.00012 2.67852 R13 2.08446 0.00000 -0.00008 0.00002 -0.00005 2.08441 R14 2.88024 0.00000 0.00017 -0.00001 0.00017 2.88041 R15 2.69207 0.00001 -0.00023 0.00010 -0.00013 2.69193 R16 2.08835 -0.00001 0.00002 0.00001 0.00003 2.08837 R17 2.69461 0.00002 0.00008 0.00010 0.00018 2.69479 R18 2.07751 -0.00001 -0.00007 -0.00002 -0.00009 2.07742 R19 2.07080 -0.00001 -0.00014 -0.00005 -0.00019 2.07061 R20 2.71081 0.00003 -0.00010 -0.00002 -0.00012 2.71069 R21 1.83470 0.00001 -0.00004 0.00001 -0.00004 1.83466 R22 1.83288 0.00000 -0.00002 -0.00001 -0.00003 1.83285 R23 1.84169 0.00005 0.00005 0.00008 0.00013 1.84182 R24 1.82874 -0.00000 -0.00008 -0.00002 -0.00010 1.82863 R25 2.89756 0.00001 0.00004 0.00007 0.00011 2.89767 R26 2.65421 -0.00001 -0.00008 -0.00006 -0.00014 2.65407 R27 2.67326 0.00006 0.00028 0.00013 0.00041 2.67367 R28 2.07971 -0.00001 -0.00007 -0.00003 -0.00010 2.07960 R29 2.89540 0.00001 0.00019 -0.00004 0.00015 2.89555 R30 2.68978 0.00002 -0.00001 0.00011 0.00009 2.68987 R31 2.08028 -0.00001 -0.00008 -0.00003 -0.00010 2.08018 R32 2.89129 -0.00003 0.00027 -0.00021 0.00006 2.89136 R33 2.67485 0.00000 -0.00015 0.00006 -0.00010 2.67476 R34 2.07889 -0.00001 0.00006 -0.00004 0.00002 2.07891 R35 2.91678 0.00004 -0.00033 0.00034 0.00000 2.91678 R36 2.07378 -0.00001 0.00009 -0.00003 0.00006 2.07384 R37 2.87206 0.00001 -0.00026 0.00030 0.00005 2.87210 R38 2.71425 -0.00003 -0.00007 0.00011 0.00004 2.71429 R39 2.07405 -0.00000 -0.00004 -0.00002 -0.00005 2.07400 R40 2.68955 -0.00005 0.00006 -0.00012 -0.00006 2.68949 R41 2.08185 -0.00000 -0.00004 -0.00001 -0.00005 2.08180 R42 2.07622 -0.00005 -0.00005 0.00002 -0.00003 2.07619 R43 1.83636 -0.00000 0.00002 -0.00002 -0.00000 1.83636 R44 1.83162 0.00001 -0.00001 -0.00000 -0.00001 1.83161 R45 1.83680 0.00001 0.00002 0.00001 0.00003 1.83683 R46 1.83076 0.00001 0.00003 0.00001 0.00003 1.83080 A1 1.86317 0.00001 0.00020 -0.00022 -0.00001 1.86316 A2 1.94441 0.00000 -0.00051 0.00019 -0.00032 1.94409 A3 1.90483 0.00000 0.00036 -0.00044 -0.00008 1.90475 A4 1.91778 0.00001 0.00016 0.00020 0.00036 1.91814 A5 1.92697 -0.00003 -0.00025 0.00009 -0.00015 1.92682 A6 1.90648 0.00000 0.00003 0.00016 0.00019 1.90667 A7 1.91191 -0.00003 0.00036 -0.00023 0.00013 1.91203 A8 1.92581 0.00003 0.00032 -0.00025 0.00008 1.92588 A9 1.87729 0.00000 -0.00025 0.00013 -0.00013 1.87717 A10 1.89874 0.00001 -0.00016 0.00014 -0.00003 1.89871 A11 1.90016 0.00001 -0.00001 0.00003 0.00001 1.90018 A12 1.94956 -0.00002 -0.00024 0.00018 -0.00006 1.94951 A13 1.93863 0.00002 0.00011 0.00015 0.00026 1.93888 A14 1.88242 0.00001 -0.00006 0.00003 -0.00003 1.88238 A15 1.88777 -0.00001 0.00019 -0.00014 0.00005 1.88782 A16 1.90476 -0.00003 -0.00000 -0.00020 -0.00020 1.90456 A17 1.92307 0.00001 -0.00007 0.00003 -0.00003 1.92303 A18 1.92688 0.00001 -0.00017 0.00014 -0.00003 1.92684 A19 1.93785 0.00000 0.00015 -0.00000 0.00014 1.93800 A20 1.90643 -0.00003 -0.00013 0.00005 -0.00008 1.90634 A21 1.90386 0.00000 0.00019 -0.00012 0.00007 1.90393 A22 1.90906 0.00003 0.00030 -0.00003 0.00027 1.90933 A23 1.87832 -0.00000 -0.00028 0.00007 -0.00021 1.87811 A24 1.92835 -0.00001 -0.00023 0.00003 -0.00020 1.92815 A25 1.97370 0.00002 -0.00018 -0.00000 -0.00018 1.97352 A26 1.94545 -0.00002 0.00037 -0.00012 0.00025 1.94570 A27 1.87911 0.00000 -0.00013 0.00002 -0.00011 1.87900 A28 1.85795 0.00001 -0.00005 0.00002 -0.00004 1.85791 A29 1.88943 -0.00001 0.00005 0.00000 0.00005 1.88948 A30 1.91748 -0.00000 -0.00006 0.00008 0.00003 1.91751 A31 1.87039 0.00004 0.00060 0.00031 0.00091 1.87131 A32 1.89100 0.00000 0.00016 0.00000 0.00016 1.89116 A33 1.89749 -0.00001 -0.00016 -0.00011 -0.00027 1.89722 A34 1.95000 -0.00001 -0.00053 -0.00005 -0.00058 1.94942 A35 1.95664 -0.00001 0.00006 -0.00008 -0.00002 1.95662 A36 1.89654 -0.00000 -0.00011 -0.00007 -0.00018 1.89635 A37 2.04517 -0.00011 0.00020 -0.00023 -0.00002 2.04514 A38 1.84620 -0.00004 0.00024 -0.00027 -0.00004 1.84617 A39 1.88406 -0.00002 0.00007 -0.00000 0.00007 1.88413 A40 1.83055 -0.00000 -0.00024 0.00017 -0.00007 1.83047 A41 1.95472 0.00002 0.00017 -0.00002 0.00015 1.95487 A42 1.88086 -0.00000 0.00007 0.00016 0.00023 1.88109 A43 1.90349 0.00001 0.00018 0.00001 0.00019 1.90368 A44 1.90167 -0.00000 -0.00038 -0.00004 -0.00042 1.90125 A45 1.93373 0.00001 0.00000 0.00016 0.00016 1.93390 A46 1.97221 -0.00001 -0.00002 -0.00007 -0.00009 1.97212 A47 1.93699 -0.00001 0.00000 0.00001 0.00001 1.93700 A48 1.81455 0.00000 0.00021 -0.00007 0.00014 1.81468 A49 1.94737 0.00001 0.00003 0.00003 0.00006 1.94743 A50 1.99401 -0.00002 -0.00016 -0.00011 -0.00027 1.99374 A51 1.86318 0.00001 -0.00005 0.00013 0.00007 1.86325 A52 1.84660 0.00000 0.00039 -0.00018 0.00021 1.84682 A53 1.87949 0.00000 -0.00024 0.00015 -0.00009 1.87939 A54 1.93114 0.00000 0.00002 0.00000 0.00003 1.93117 A55 1.93273 0.00000 0.00018 -0.00015 0.00002 1.93275 A56 1.91237 -0.00001 -0.00019 -0.00013 -0.00032 1.91205 A57 1.88904 -0.00000 0.00000 -0.00007 -0.00007 1.88897 A58 1.90782 0.00001 0.00025 0.00014 0.00039 1.90821 A59 1.88462 0.00000 -0.00003 -0.00003 -0.00006 1.88455 A60 1.93723 -0.00000 -0.00020 0.00025 0.00005 1.93728 A61 1.90627 -0.00005 0.00070 0.00005 0.00076 1.90703 A62 1.89026 0.00005 -0.00072 0.00028 -0.00045 1.88982 A63 1.91834 0.00001 0.00047 -0.00044 0.00000 1.91834 A64 1.91957 -0.00001 -0.00013 0.00006 -0.00006 1.91951 A65 1.89890 0.00002 0.00008 0.00006 0.00014 1.89904 A66 1.93042 -0.00002 -0.00037 -0.00001 -0.00038 1.93004 A67 1.98472 0.00003 -0.00016 -0.00001 -0.00017 1.98455 A68 1.92913 0.00002 -0.00031 0.00027 -0.00003 1.92909 A69 1.88549 -0.00002 0.00020 -0.00008 0.00011 1.88560 A70 1.86242 -0.00006 0.00024 -0.00011 0.00014 1.86256 A71 1.88823 0.00002 0.00000 -0.00005 -0.00005 1.88819 A72 1.91290 0.00001 0.00003 -0.00003 0.00000 1.91291 A73 1.88029 0.00002 0.00012 0.00013 0.00025 1.88053 A74 1.89858 0.00002 0.00025 -0.00001 0.00024 1.89882 A75 1.90328 0.00002 -0.00040 0.00040 -0.00001 1.90327 A76 1.94756 -0.00001 -0.00016 0.00009 -0.00007 1.94749 A77 1.93898 -0.00001 0.00010 -0.00028 -0.00018 1.93881 A78 1.89438 -0.00004 0.00009 -0.00031 -0.00022 1.89416 A79 1.86452 0.00001 0.00004 0.00009 0.00012 1.86465 A80 1.89776 -0.00000 -0.00025 0.00007 -0.00018 1.89758 A81 1.83609 -0.00002 -0.00011 -0.00016 -0.00027 1.83582 A82 1.99446 -0.00003 -0.00036 0.00008 -0.00028 1.99418 A83 1.87816 -0.00001 -0.00012 0.00006 -0.00006 1.87810 D1 3.10176 0.00002 0.00024 0.00029 0.00052 3.10228 D2 -1.09152 0.00003 0.00046 0.00016 0.00062 -1.09090 D3 1.03902 0.00002 0.00020 0.00031 0.00051 1.03953 D4 1.00799 0.00000 0.00021 0.00007 0.00028 1.00827 D5 3.09791 0.00001 0.00043 -0.00006 0.00037 3.09828 D6 -1.05475 0.00000 0.00017 0.00009 0.00027 -1.05448 D7 -1.09865 -0.00001 0.00026 0.00004 0.00030 -1.09835 D8 0.99126 0.00001 0.00048 -0.00009 0.00039 0.99165 D9 3.12180 -0.00000 0.00022 0.00006 0.00028 3.12208 D10 2.80752 0.00005 -0.00400 0.00053 -0.00348 2.80405 D11 -1.36483 0.00007 -0.00440 0.00074 -0.00366 -1.36850 D12 0.73915 0.00006 -0.00442 0.00113 -0.00330 0.73585 D13 -1.10711 -0.00002 -0.00011 -0.00029 -0.00040 -1.10751 D14 3.11489 -0.00004 -0.00015 -0.00027 -0.00042 3.11447 D15 0.99857 -0.00001 0.00003 -0.00061 -0.00058 0.99799 D16 -0.87825 -0.00001 0.00017 0.00015 0.00032 -0.87793 D17 -2.96481 0.00002 0.00015 0.00029 0.00044 -2.96437 D18 1.23422 0.00001 0.00028 0.00019 0.00047 1.23468 D19 -2.98468 -0.00003 -0.00034 0.00051 0.00017 -2.98452 D20 1.21194 -0.00000 -0.00036 0.00064 0.00028 1.21223 D21 -0.87221 -0.00001 -0.00023 0.00055 0.00031 -0.87190 D22 1.17020 -0.00001 0.00006 0.00018 0.00025 1.17045 D23 -0.91636 0.00001 0.00004 0.00032 0.00036 -0.91600 D24 -3.00052 0.00000 0.00017 0.00022 0.00039 -3.00013 D25 1.10607 -0.00000 0.00467 -0.00218 0.00249 1.10857 D26 -3.07926 -0.00001 0.00521 -0.00253 0.00268 -3.07658 D27 -0.98126 -0.00001 0.00493 -0.00229 0.00264 -0.97862 D28 0.84715 0.00001 -0.00108 -0.00008 -0.00116 0.84599 D29 -1.25961 -0.00002 -0.00146 -0.00008 -0.00153 -1.26114 D30 2.91423 0.00001 -0.00121 -0.00007 -0.00129 2.91295 D31 2.92032 0.00000 -0.00109 -0.00008 -0.00117 2.91914 D32 0.81356 -0.00002 -0.00147 -0.00008 -0.00154 0.81202 D33 -1.29578 0.00001 -0.00123 -0.00007 -0.00130 -1.29708 D34 -1.24443 -0.00000 -0.00135 -0.00002 -0.00137 -1.24580 D35 2.93200 -0.00002 -0.00172 -0.00001 -0.00174 2.93026 D36 0.82265 0.00000 -0.00148 -0.00001 -0.00149 0.82116 D37 -2.75405 0.00001 0.00310 0.00023 0.00333 -2.75072 D38 1.42124 -0.00000 0.00301 0.00015 0.00316 1.42440 D39 -0.69488 0.00001 0.00320 0.00015 0.00335 -0.69153 D40 -3.00950 0.00001 0.00092 0.00020 0.00112 -3.00838 D41 -0.91692 0.00002 0.00099 0.00014 0.00113 -0.91580 D42 1.18720 0.00001 0.00105 0.00018 0.00124 1.18844 D43 -0.90430 -0.00001 0.00104 0.00024 0.00128 -0.90302 D44 1.18827 0.00001 0.00111 0.00018 0.00129 1.18956 D45 -2.99078 -0.00000 0.00118 0.00022 0.00140 -2.98938 D46 1.19124 0.00000 0.00077 0.00030 0.00108 1.19231 D47 -2.99937 0.00002 0.00084 0.00024 0.00108 -2.99829 D48 -0.89524 0.00000 0.00091 0.00029 0.00120 -0.89405 D49 -0.63639 0.00002 0.00066 0.00100 0.00165 -0.63473 D50 -2.76063 0.00002 0.00037 0.00099 0.00136 -2.75927 D51 1.45796 0.00000 0.00067 0.00090 0.00157 1.45953 D52 -1.15760 0.00000 0.00017 0.00127 0.00144 -1.15615 D53 3.01889 -0.00000 0.00038 0.00114 0.00152 3.02041 D54 0.96069 0.00000 0.00051 0.00129 0.00180 0.96249 D55 2.98358 0.00001 -0.00014 0.00140 0.00127 2.98484 D56 0.87688 0.00000 0.00007 0.00128 0.00135 0.87823 D57 -1.18132 0.00001 0.00019 0.00143 0.00162 -1.17970 D58 0.92294 0.00001 -0.00007 0.00129 0.00123 0.92417 D59 -1.18376 0.00000 0.00014 0.00117 0.00131 -1.18245 D60 3.04123 0.00001 0.00027 0.00132 0.00159 3.04281 D61 1.05687 -0.00001 -0.00023 0.00003 -0.00020 1.05667 D62 -3.06664 0.00001 -0.00026 -0.00003 -0.00029 -3.06693 D63 -1.02460 0.00000 -0.00026 0.00002 -0.00024 -1.02483 D64 2.81155 -0.00006 -0.02048 -0.00628 -0.02676 2.78479 D65 -1.40278 -0.00004 -0.02021 -0.00611 -0.02632 -1.42911 D66 0.73096 -0.00006 -0.02070 -0.00630 -0.02700 0.70396 D67 2.14775 0.00000 -0.00450 0.00025 -0.00423 2.14352 D68 -2.04503 -0.00001 -0.00465 0.00052 -0.00413 -2.04916 D69 0.06570 0.00001 -0.00527 0.00041 -0.00487 0.06083 D70 -1.18734 0.00001 0.00013 0.00051 0.00064 -1.18670 D71 0.90625 0.00001 0.00055 0.00022 0.00077 0.90702 D72 3.04681 -0.00000 0.00044 0.00024 0.00068 3.04749 D73 0.97277 0.00000 -0.00002 0.00040 0.00038 0.97315 D74 3.06636 0.00000 0.00040 0.00011 0.00051 3.06687 D75 -1.07626 -0.00001 0.00028 0.00014 0.00042 -1.07585 D76 2.95882 0.00000 0.00001 0.00038 0.00039 2.95921 D77 -1.23078 0.00000 0.00043 0.00009 0.00052 -1.23026 D78 0.90978 -0.00001 0.00031 0.00012 0.00043 0.91021 D79 3.08588 0.00000 0.00066 0.00052 0.00118 3.08705 D80 0.96815 0.00000 0.00103 0.00060 0.00164 0.96978 D81 -1.06224 0.00001 0.00078 0.00073 0.00151 -1.06073 D82 -1.07345 0.00001 -0.00109 0.00040 -0.00069 -1.07414 D83 1.04530 0.00002 -0.00115 0.00034 -0.00081 1.04449 D84 -3.13608 0.00000 -0.00102 0.00027 -0.00076 -3.13684 D85 -0.90848 -0.00001 0.00059 -0.00061 -0.00001 -0.90849 D86 -3.01431 -0.00002 0.00030 -0.00060 -0.00030 -3.01460 D87 1.15417 -0.00000 0.00066 -0.00078 -0.00012 1.15405 D88 -3.08688 0.00001 0.00051 -0.00037 0.00015 -3.08673 D89 1.09048 -0.00000 0.00021 -0.00036 -0.00014 1.09034 D90 -1.02423 0.00001 0.00058 -0.00054 0.00004 -1.02419 D91 1.13069 0.00000 0.00040 -0.00035 0.00005 1.13074 D92 -0.97514 -0.00000 0.00010 -0.00034 -0.00024 -0.97538 D93 -3.08985 0.00001 0.00047 -0.00052 -0.00006 -3.08991 D94 1.18424 0.00001 0.01097 0.00164 0.01261 1.19685 D95 -2.94980 0.00001 0.01120 0.00147 0.01267 -2.93713 D96 -0.91888 0.00002 0.01115 0.00155 0.01269 -0.90619 D97 2.95317 0.00002 -0.00086 0.00050 -0.00037 2.95281 D98 0.88093 -0.00001 -0.00033 0.00009 -0.00024 0.88069 D99 -1.23596 0.00001 0.00014 0.00003 0.00017 -1.23579 D100 -1.22148 0.00001 -0.00083 0.00033 -0.00050 -1.22198 D101 2.98947 -0.00002 -0.00030 -0.00008 -0.00038 2.98909 D102 0.87257 0.00000 0.00018 -0.00014 0.00004 0.87261 D103 0.88783 0.00002 -0.00095 0.00069 -0.00025 0.88758 D104 -1.18441 -0.00001 -0.00042 0.00029 -0.00013 -1.18454 D105 2.98188 0.00001 0.00006 0.00022 0.00029 2.98217 D106 -0.92586 0.00001 -0.00093 0.00051 -0.00042 -0.92628 D107 -3.04674 0.00001 -0.00118 0.00069 -0.00049 -3.04723 D108 1.15948 -0.00000 -0.00118 0.00049 -0.00069 1.15880 D109 1.16449 0.00006 -0.00095 0.00012 -0.00082 1.16367 D110 -3.02448 0.00002 -0.00096 0.00017 -0.00079 -3.02527 D111 -0.93167 0.00003 -0.00098 0.00025 -0.00073 -0.93240 D112 -3.03665 0.00003 -0.00060 0.00039 -0.00020 -3.03685 D113 -0.94244 -0.00002 -0.00061 0.00044 -0.00017 -0.94261 D114 1.15038 -0.00000 -0.00063 0.00052 -0.00012 1.15026 D115 -0.93873 0.00003 -0.00081 0.00050 -0.00031 -0.93905 D116 1.15548 -0.00001 -0.00082 0.00055 -0.00028 1.15520 D117 -3.03489 0.00000 -0.00084 0.00063 -0.00022 -3.03512 D118 -2.93385 0.00001 0.00118 -0.00047 0.00071 -2.93315 D119 1.23552 -0.00000 0.00116 -0.00065 0.00050 1.23602 D120 -0.82766 0.00001 0.00114 -0.00050 0.00064 -0.82702 D121 1.21779 0.00000 0.00149 -0.00073 0.00076 1.21855 D122 -0.89602 -0.00001 0.00147 -0.00091 0.00056 -0.89546 D123 -2.95920 0.00001 0.00145 -0.00076 0.00069 -2.95850 D124 -0.83925 0.00001 0.00132 -0.00062 0.00071 -0.83854 D125 -2.95306 0.00000 0.00130 -0.00080 0.00051 -2.95256 D126 1.26695 0.00002 0.00128 -0.00065 0.00064 1.26759 D127 1.07527 0.00000 0.00151 -0.00078 0.00072 1.07599 D128 -3.04173 0.00001 0.00127 -0.00070 0.00058 -3.04115 D129 -1.00098 0.00000 0.00143 -0.00083 0.00060 -1.00039 D130 3.13863 -0.00000 0.00228 -0.00023 0.00205 3.14067 D131 -1.06165 0.00003 0.00257 -0.00011 0.00245 -1.05920 D132 1.05500 -0.00003 0.00264 -0.00064 0.00200 1.05700 Item Value Threshold Converged? Maximum Force 0.000106 0.002500 YES RMS Force 0.000021 0.001667 YES Maximum Displacement 0.058646 0.010000 NO RMS Displacement 0.007245 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534957 0.000000 3 C 2.499171 1.524367 0.000000 4 C 2.869144 2.529976 1.543841 0.000000 5 C 2.348789 2.891418 2.537682 1.534670 0.000000 6 C 3.651435 4.282066 3.906966 2.551891 1.524246 7 O 1.395914 2.353672 3.698277 4.149673 3.574491 8 O 2.426904 1.420454 2.395018 3.761366 4.159353 9 O 3.738456 2.391149 1.433278 2.426423 3.774266 10 O 3.546427 3.033623 2.415291 1.417412 2.410209 11 O 1.408520 2.432479 2.884663 2.446525 1.424510 12 O 4.709455 5.163575 4.400853 2.964923 2.375646 13 C 5.328705 6.474926 7.769925 8.110504 7.106529 14 C 4.805638 6.096423 7.300375 7.365145 6.230943 15 C 3.494613 4.709409 5.941818 6.004754 4.995088 16 C 2.415649 3.680456 4.889252 5.198510 4.285003 17 C 3.449555 4.405632 5.688919 6.312328 5.564636 18 C 3.572820 4.298549 5.377877 6.231380 5.649740 19 O 5.774362 6.685953 8.109812 8.562002 7.730615 20 O 5.832882 7.056793 8.274586 8.205616 7.072516 21 O 3.561264 4.832660 5.836111 5.535449 4.386333 22 O 4.673462 5.778173 6.998948 7.498452 6.569034 23 O 4.847670 5.330347 6.443293 7.456520 7.003332 24 H 1.107962 2.167621 2.755066 3.218044 2.581734 25 H 2.139838 1.098188 2.147712 2.813834 3.278374 26 H 2.802769 2.139649 1.099662 2.182684 2.880001 27 H 3.805228 3.466229 2.171130 1.103022 2.143825 28 H 2.606690 3.286952 2.815922 2.146034 1.105120 29 H 3.832037 4.790095 4.666694 3.480974 2.141775 30 H 3.983467 4.417212 4.134363 2.744391 2.143602 31 H 2.581643 1.926190 3.221606 4.444064 4.652695 32 H 4.438694 3.204731 1.962643 2.755894 4.172486 33 H 3.945517 3.049905 2.352881 1.915317 3.202160 34 H 5.506125 5.935971 5.190963 3.685902 3.194304 35 H 6.279608 7.480526 8.724519 9.032995 7.951620 36 H 4.907631 6.333988 7.380057 7.333431 6.059451 37 H 3.841900 4.775196 6.139457 6.318914 5.516607 38 H 2.455765 3.920430 4.857995 4.999147 3.879582 39 H 3.819323 4.490495 5.912061 6.645183 6.073155 40 H 3.860598 4.778390 5.646879 6.358030 5.619172 41 H 2.895327 3.355587 4.387843 5.378339 5.004225 42 H 6.278642 7.096431 8.527934 9.116178 8.351266 43 H 6.636822 7.915705 9.104873 9.016868 7.815791 44 H 4.504604 5.711760 6.727640 6.361156 5.221907 45 H 5.223047 5.571813 6.522428 7.626741 7.271346 6 7 8 9 10 6 C 0.000000 7 O 4.651918 0.000000 8 O 5.618909 2.797693 0.000000 9 O 4.953054 4.735436 2.871304 0.000000 10 O 2.864705 4.556022 4.340324 2.698525 0.000000 11 O 2.362697 2.295883 3.667187 4.125334 2.934570 12 O 1.426024 5.865367 6.425962 5.321670 3.432782 13 C 7.769151 4.175168 6.470637 8.864196 8.551629 14 C 6.658579 3.765691 6.428593 8.453223 7.701892 15 C 5.518726 2.418029 5.185549 7.035333 6.247088 16 C 5.166998 1.434436 3.976817 6.051392 5.719201 17 C 6.597101 2.414288 4.187955 6.739557 6.915774 18 C 6.881890 3.012267 3.748825 6.400464 7.062441 19 O 8.444360 4.450380 6.573504 9.040185 8.839323 20 O 7.280131 4.765341 7.495276 9.360158 8.342115 21 O 4.553793 2.913997 5.651197 6.961472 5.652032 22 O 7.436481 3.679604 5.602195 8.117752 8.128462 23 O 8.273697 4.171235 4.490694 7.294798 8.245330 24 H 3.944697 2.062594 2.658015 4.102265 4.219474 25 H 4.432268 2.571183 2.092174 2.567489 2.767197 26 H 4.311809 4.048775 2.548759 2.088617 3.357044 27 H 2.839373 5.148702 4.535571 2.791681 2.078336 28 H 2.144802 3.885134 4.311936 4.157673 3.340386 29 H 1.099325 4.623476 6.065250 5.834118 3.836193 30 H 1.095722 4.838107 5.826040 4.963667 2.476626 31 H 6.043247 2.427817 0.970860 3.691954 4.879454 32 H 5.289107 5.540113 3.566068 0.969902 3.183370 33 H 3.821455 4.898669 4.169544 2.094211 0.974650 34 H 1.952593 6.587463 7.248801 5.992312 3.852599 35 H 8.549213 5.202480 7.450540 9.862636 9.531243 36 H 6.396553 4.117256 6.734932 8.639000 7.804776 37 H 6.090550 2.574581 5.155871 7.063213 6.381638 38 H 4.691414 2.081889 4.339170 6.164100 5.707461 39 H 7.130294 2.587288 4.138108 6.785852 7.082818 40 H 6.777816 3.556555 4.384181 6.797527 7.331876 41 H 6.358933 2.609221 2.695367 5.347036 6.226072 42 H 9.169531 4.974183 6.794955 9.415631 9.458398 43 H 7.969837 5.606012 8.319081 10.233808 9.209330 44 H 5.204763 3.783403 6.527404 7.800323 6.347066 45 H 8.608916 4.764652 4.601795 7.320645 8.514962 11 12 13 14 15 11 O 0.000000 12 O 3.594367 0.000000 13 C 5.833221 8.990732 0.000000 14 C 4.955069 7.921136 1.533380 0.000000 15 C 3.629639 6.850550 2.535223 1.532257 0.000000 16 C 3.017784 6.375239 2.920690 2.519750 1.530040 17 C 4.389707 7.728915 2.394722 2.875942 2.517394 18 C 4.748092 7.821571 3.680362 4.268239 3.892637 19 O 6.368706 9.742250 1.404472 2.394001 2.984489 20 O 5.778964 8.592199 2.483762 1.423420 2.358543 21 O 3.129252 5.912305 3.766941 2.408919 1.415421 22 O 5.412265 8.552497 1.414845 2.400196 2.865045 23 O 6.091028 9.208854 4.082652 5.060035 4.891934 24 H 2.059178 4.789889 5.367042 4.987841 3.914933 25 H 2.669112 5.430916 6.676617 6.203871 4.720740 26 H 3.360147 4.612186 7.866957 7.512861 6.282431 27 H 3.366459 2.685043 9.015367 8.269672 6.970994 28 H 2.078557 2.547610 7.126151 6.362042 5.289773 29 H 2.511002 2.097856 7.195476 5.995265 5.025346 30 H 2.656404 2.100039 8.060566 6.889128 5.651404 31 H 3.878072 6.997037 5.801649 5.867425 4.665534 32 H 4.769077 5.405744 9.625340 9.224358 7.842037 33 H 3.632053 4.286606 9.010830 8.273485 6.783370 34 H 4.292380 0.967670 9.622277 8.460531 7.406094 35 H 6.737656 9.720093 1.100478 2.181967 3.487202 36 H 4.934152 7.554713 2.129842 1.100784 2.141051 37 H 4.095688 7.470254 2.806107 2.147722 1.100111 38 H 2.827985 5.783652 3.378976 2.835696 2.151278 39 H 4.821078 8.327028 2.642853 3.256287 2.778653 40 H 4.873422 7.603511 3.910781 4.401773 4.214916 41 H 4.213751 7.247923 4.514568 4.875199 4.166810 42 H 7.021574 10.432457 1.925477 3.231105 3.822956 43 H 6.573829 9.231527 2.729122 1.962467 3.209041 44 H 4.009519 6.558537 3.933076 2.470216 1.915450 45 H 6.512409 9.430186 4.989733 5.931990 5.726173 16 17 18 19 20 16 C 0.000000 17 C 1.543495 0.000000 18 C 2.564883 1.519852 0.000000 19 O 3.520833 2.864656 4.194210 0.000000 20 O 3.727984 4.167719 5.624709 2.821759 0.000000 21 O 2.403811 3.754823 4.953510 4.291912 2.774306 22 O 2.449559 1.436339 2.372522 2.350915 3.685063 23 O 3.769561 2.377843 1.423217 4.317587 6.328871 24 H 2.585060 3.373199 3.119933 6.001666 6.175700 25 H 3.996417 4.811548 4.976747 6.715428 6.981949 26 H 5.050283 5.689642 5.114371 8.323803 8.613230 27 H 6.112313 7.190944 6.971442 9.545697 9.141137 28 H 4.378850 5.514333 5.375590 7.893439 7.345802 29 H 4.836748 6.305422 6.719589 7.973480 6.564837 30 H 5.494196 6.965764 7.391822 8.588307 7.349867 31 H 3.548927 3.582576 3.333009 5.764587 6.893152 32 H 6.791226 7.453553 6.979380 9.869614 10.176628 33 H 6.183078 7.244013 7.300497 9.193383 8.935744 34 H 7.085738 8.497147 8.685117 10.353072 9.005852 35 H 3.877228 3.287584 4.358637 2.071346 2.853691 36 H 2.769317 3.244751 4.401975 3.315621 2.083958 37 H 2.142488 2.793023 4.224153 2.698967 2.570403 38 H 1.097430 2.185807 2.785116 4.285305 4.101499 39 H 2.153124 1.097512 2.134395 2.526675 4.318049 40 H 2.888434 2.145321 1.101643 4.727199 5.818960 41 H 2.708011 2.146400 1.098670 4.914178 6.189469 42 H 4.089962 3.092997 4.174976 0.971761 3.737352 43 H 4.454964 4.748549 6.140226 3.189926 0.969246 44 H 3.224658 4.415954 5.728453 4.347254 2.299117 45 H 4.485829 3.220530 1.948927 5.279923 7.238347 21 22 23 24 25 21 O 0.000000 22 O 4.117801 0.000000 23 O 6.109604 2.836348 0.000000 24 H 4.086698 4.486333 4.454108 0.000000 25 H 4.753486 6.181797 5.940935 3.058357 0.000000 26 H 6.275537 6.937550 6.153061 2.605965 3.043101 27 H 6.454360 8.335421 8.192008 3.925802 3.843474 28 H 4.813890 6.430672 6.737503 2.344119 3.951666 29 H 3.953926 6.961949 8.134117 4.045100 4.972373 30 H 4.603852 7.860180 8.746166 4.528691 4.294021 31 H 5.312486 5.011308 3.955369 2.939148 2.284700 32 H 7.735218 8.805519 7.860077 4.627133 3.512411 33 H 6.329131 8.538435 8.379324 4.623052 2.688472 34 H 6.344527 9.285694 10.080218 5.676712 6.078319 35 H 4.567788 1.991181 4.611887 6.208475 7.734957 36 H 2.605151 2.626260 5.316468 4.904633 6.575680 37 H 2.080771 3.287591 5.025002 4.445949 4.586211 38 H 2.571576 2.769207 4.133945 2.270128 4.417617 39 H 4.102446 2.079735 2.511413 3.977571 4.707936 40 H 5.123100 2.533930 2.095866 3.151947 5.570972 41 H 5.061125 3.321401 2.087510 2.458487 4.116005 42 H 5.180466 2.490543 3.976516 6.414332 7.189168 43 H 3.581017 3.998822 6.765936 6.879992 7.897274 44 H 0.972007 4.579010 6.793789 5.058150 5.527221 45 H 6.871224 3.683408 0.968816 4.692596 6.288968 26 27 28 29 30 26 H 0.000000 27 H 2.429402 0.000000 28 H 2.717832 2.383959 0.000000 29 H 4.985609 3.835084 2.504897 0.000000 30 H 4.771724 3.168857 3.046801 1.783155 0.000000 31 H 3.459342 5.319022 4.869370 6.370151 6.189553 32 H 2.219040 2.731968 4.397532 6.224326 5.385867 33 H 3.351189 2.440452 4.026256 4.794867 3.440351 34 H 5.492043 3.393578 3.491041 2.480800 2.237579 35 H 8.750306 9.893145 7.885230 7.890917 8.899203 36 H 7.485161 8.140711 6.045809 5.624509 6.767234 37 H 6.597753 7.356344 5.946185 5.723865 6.061619 38 H 4.866501 5.785678 3.760604 4.254214 5.208916 39 H 6.040279 7.595714 6.171121 6.923482 7.358516 40 H 5.236423 6.984168 5.158301 6.527011 7.424950 41 H 4.119229 6.106526 4.769638 6.364309 6.839771 42 H 8.667103 10.082054 8.446122 8.735470 9.356602 43 H 9.382574 9.915275 8.010271 7.177698 8.096485 44 H 7.215123 7.277164 5.695888 4.538606 5.143525 45 H 6.092602 8.266684 6.902856 8.533319 9.143613 31 32 33 34 35 31 H 0.000000 32 H 4.460735 0.000000 33 H 4.751878 2.594954 0.000000 34 H 7.792735 6.071326 4.704178 0.000000 35 H 6.806178 10.592338 10.025454 10.340688 0.000000 36 H 6.299309 9.335853 8.455269 8.097107 2.421446 37 H 4.499285 7.938739 6.805301 7.997982 3.836375 38 H 4.127783 6.797531 6.275672 6.523156 4.139108 39 H 3.342321 7.569292 7.305477 9.067595 3.617145 40 H 4.155020 7.281848 7.662028 8.481678 4.401105 41 H 2.407834 5.912488 6.382601 8.132915 5.305328 42 H 5.955877 10.222359 9.753638 11.089551 2.305212 43 H 7.721297 11.027823 9.831591 9.630964 2.708630 44 H 6.131029 8.594454 7.030765 6.885357 4.628729 45 H 4.216691 7.786754 8.599363 10.337927 5.453804 36 37 38 39 40 36 H 0.000000 37 H 3.044327 0.000000 38 H 2.639277 3.043681 0.000000 39 H 3.908389 2.603492 3.070127 0.000000 40 H 4.258665 4.781265 2.682257 3.037655 0.000000 41 H 5.037893 4.425137 2.941400 2.540028 1.786022 42 H 4.031009 3.542070 4.834449 2.669885 4.743428 43 H 2.289808 3.502780 4.701214 4.971058 6.226188 44 H 2.754241 2.329003 3.444949 4.664088 5.911643 45 H 6.094897 5.906991 4.714269 3.419139 2.340237 41 42 43 44 45 41 H 0.000000 42 H 4.971993 0.000000 43 H 6.813237 3.986451 0.000000 44 H 5.918869 5.296156 3.075656 0.000000 45 H 2.330589 4.907447 7.660575 7.607633 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984045 0.414306 0.058721 2 6 0 -1.869520 1.400842 -0.715086 3 6 0 -3.264918 1.423113 -0.101849 4 6 0 -3.822056 -0.007196 0.063252 5 6 0 -2.791202 -0.926158 0.732626 6 6 0 -3.218571 -2.389137 0.751954 7 8 0 0.257048 0.401212 -0.580099 8 8 0 -1.321534 2.709863 -0.652890 9 8 0 -4.120540 2.161458 -0.983350 10 8 0 -4.158446 -0.527118 -1.211730 11 8 0 -1.536960 -0.881153 0.058771 12 8 0 -4.360129 -2.484237 1.601276 13 6 0 4.276766 -0.423277 0.190688 14 6 0 3.359261 -1.642239 0.037161 15 6 0 2.014219 -1.259851 -0.589298 16 6 0 1.374618 -0.095374 0.169599 17 6 0 2.395059 1.050948 0.333980 18 6 0 1.895258 2.194177 1.201836 19 8 0 4.662748 0.023990 -1.083482 20 8 0 3.891454 -2.674010 -0.786455 21 8 0 1.142841 -2.374801 -0.557589 22 8 0 3.602408 0.567024 0.943238 23 8 0 2.796263 3.284527 1.044119 24 1 0 -0.876644 0.765550 1.104030 25 1 0 -1.941907 1.039712 -1.749669 26 1 0 -3.201441 1.920834 0.876671 27 1 0 -4.712226 0.025315 0.713789 28 1 0 -2.668556 -0.587426 1.777379 29 1 0 -2.379350 -2.989980 1.130385 30 1 0 -3.440456 -2.703939 -0.273850 31 1 0 -0.464314 2.658985 -1.105830 32 1 0 -4.875547 2.483630 -0.466746 33 1 0 -4.506899 0.235325 -1.708925 34 1 0 -4.828232 -3.300851 1.376766 35 1 0 5.155988 -0.670697 0.804532 36 1 0 3.160239 -2.019461 1.051961 37 1 0 2.197044 -0.931695 -1.623287 38 1 0 1.036969 -0.454883 1.149956 39 1 0 2.620393 1.450876 -0.662923 40 1 0 1.851693 1.852588 2.248275 41 1 0 0.880994 2.470146 0.882172 42 1 0 5.199435 0.823137 -0.950625 43 1 0 4.647261 -3.076125 -0.332036 44 1 0 1.639725 -3.098230 -0.975385 45 1 0 2.475393 4.012228 1.597380 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3948996 0.1464390 0.1185396 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2294.7546803412 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.86261546 A.U. after 9 cycles Convg = 0.5553D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000150973 RMS 0.000030703 Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.44D+00 RLast= 5.35D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00123 0.00252 0.00305 0.00452 0.00504 Eigenvalues --- 0.00557 0.00599 0.00872 0.01093 0.01302 Eigenvalues --- 0.01323 0.01333 0.01341 0.01371 0.01392 Eigenvalues --- 0.01436 0.01588 0.01998 0.02885 0.02926 Eigenvalues --- 0.03166 0.03298 0.04317 0.04393 0.04517 Eigenvalues --- 0.04724 0.04774 0.04787 0.04861 0.04961 Eigenvalues --- 0.05170 0.05397 0.05434 0.05523 0.05675 Eigenvalues --- 0.05695 0.05781 0.06035 0.06057 0.06242 Eigenvalues --- 0.06449 0.06571 0.06738 0.06935 0.07052 Eigenvalues --- 0.07168 0.07295 0.07386 0.07943 0.08074 Eigenvalues --- 0.09002 0.09211 0.10648 0.10893 0.11060 Eigenvalues --- 0.11412 0.11798 0.12659 0.13567 0.13814 Eigenvalues --- 0.14280 0.15579 0.15875 0.15993 0.16004 Eigenvalues --- 0.16014 0.16042 0.16059 0.16115 0.16371 Eigenvalues --- 0.16522 0.17033 0.17592 0.18023 0.18692 Eigenvalues --- 0.19455 0.19674 0.20036 0.20235 0.21057 Eigenvalues --- 0.21993 0.22724 0.25362 0.25867 0.26587 Eigenvalues --- 0.27001 0.27128 0.27511 0.27620 0.27876 Eigenvalues --- 0.28694 0.30707 0.33194 0.34096 0.34160 Eigenvalues --- 0.34259 0.34283 0.34332 0.34369 0.34400 Eigenvalues --- 0.34491 0.34545 0.34586 0.34608 0.34816 Eigenvalues --- 0.35424 0.36392 0.37815 0.38197 0.38205 Eigenvalues --- 0.38987 0.40187 0.40786 0.41216 0.41320 Eigenvalues --- 0.41547 0.41824 0.42001 0.42197 0.42977 Eigenvalues --- 0.46899 0.50997 0.51123 0.51263 0.51290 Eigenvalues --- 0.51344 0.51350 0.51382 0.514401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.48291 -0.28053 -0.32677 0.07624 -0.02949 DIIS coeff's: 0.06030 0.01037 0.01512 -0.00703 0.00034 DIIS coeff's: 0.00266 -0.00122 -0.00231 -0.00357 0.00471 DIIS coeff's: -0.00174 Cosine: 0.863 > 0.500 Length: 1.178 GDIIS step was calculated using 16 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00612597 RMS(Int)= 0.00000932 Iteration 2 RMS(Cart)= 0.00001645 RMS(Int)= 0.00000305 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000305 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90065 0.00010 -0.00001 0.00007 0.00006 2.90071 R2 2.63789 0.00008 0.00009 0.00008 0.00017 2.63806 R3 2.66172 -0.00006 -0.00003 -0.00010 -0.00013 2.66158 R4 2.09374 -0.00000 0.00005 -0.00003 0.00002 2.09376 R5 2.88064 0.00000 0.00007 -0.00001 0.00007 2.88070 R6 2.68427 -0.00004 -0.00017 -0.00005 -0.00021 2.68406 R7 2.07527 0.00001 0.00004 0.00003 0.00007 2.07535 R8 2.91744 -0.00001 0.00008 0.00007 0.00014 2.91758 R9 2.70850 0.00002 0.00000 0.00005 0.00006 2.70856 R10 2.07806 0.00000 -0.00002 -0.00001 -0.00003 2.07803 R11 2.90011 -0.00003 0.00007 -0.00004 0.00004 2.90014 R12 2.67852 -0.00003 -0.00001 -0.00005 -0.00006 2.67846 R13 2.08441 0.00000 -0.00002 0.00001 -0.00001 2.08440 R14 2.88041 -0.00001 0.00001 0.00009 0.00010 2.88050 R15 2.69193 0.00003 -0.00010 0.00015 0.00005 2.69198 R16 2.08837 -0.00000 -0.00000 -0.00001 -0.00001 2.08836 R17 2.69479 0.00001 0.00005 0.00000 0.00006 2.69485 R18 2.07742 -0.00000 -0.00002 -0.00003 -0.00004 2.07738 R19 2.07061 -0.00001 -0.00006 -0.00006 -0.00012 2.07050 R20 2.71069 0.00010 0.00004 0.00005 0.00009 2.71078 R21 1.83466 0.00001 -0.00001 0.00006 0.00004 1.83470 R22 1.83285 0.00000 -0.00001 0.00000 -0.00001 1.83284 R23 1.84182 0.00000 0.00009 -0.00004 0.00005 1.84187 R24 1.82863 -0.00002 -0.00006 -0.00002 -0.00008 1.82855 R25 2.89767 -0.00003 -0.00006 -0.00005 -0.00010 2.89757 R26 2.65407 -0.00002 -0.00012 0.00002 -0.00011 2.65396 R27 2.67367 -0.00000 0.00015 0.00005 0.00019 2.67386 R28 2.07960 0.00000 -0.00004 -0.00000 -0.00005 2.07956 R29 2.89555 0.00001 0.00004 0.00001 0.00005 2.89559 R30 2.68987 0.00005 0.00001 0.00013 0.00014 2.69001 R31 2.08018 -0.00000 -0.00003 -0.00003 -0.00007 2.08011 R32 2.89136 -0.00005 0.00014 -0.00023 -0.00008 2.89127 R33 2.67476 0.00002 -0.00009 0.00006 -0.00003 2.67473 R34 2.07891 -0.00000 0.00002 0.00000 0.00002 2.07893 R35 2.91678 0.00005 0.00002 0.00005 0.00007 2.91686 R36 2.07384 -0.00001 -0.00004 -0.00001 -0.00005 2.07379 R37 2.87210 -0.00002 -0.00012 0.00002 -0.00010 2.87200 R38 2.71429 -0.00006 0.00010 -0.00012 -0.00002 2.71427 R39 2.07400 0.00001 -0.00005 0.00002 -0.00002 2.07397 R40 2.68949 -0.00001 -0.00008 -0.00007 -0.00015 2.68934 R41 2.08180 0.00002 -0.00001 0.00004 0.00002 2.08183 R42 2.07619 -0.00006 -0.00003 0.00002 -0.00002 2.07617 R43 1.83636 -0.00001 -0.00002 -0.00000 -0.00002 1.83634 R44 1.83161 -0.00001 -0.00001 -0.00001 -0.00002 1.83159 R45 1.83683 0.00001 -0.00001 0.00003 0.00002 1.83685 R46 1.83080 -0.00001 -0.00001 0.00000 -0.00001 1.83079 A1 1.86316 0.00007 -0.00002 0.00008 0.00006 1.86322 A2 1.94409 -0.00001 -0.00039 0.00029 -0.00010 1.94400 A3 1.90475 0.00003 0.00019 -0.00010 0.00008 1.90484 A4 1.91814 -0.00005 0.00015 -0.00005 0.00009 1.91823 A5 1.92682 -0.00003 0.00004 -0.00013 -0.00010 1.92672 A6 1.90667 -0.00001 0.00004 -0.00008 -0.00004 1.90662 A7 1.91203 -0.00003 -0.00011 -0.00015 -0.00026 1.91177 A8 1.92588 0.00007 0.00038 -0.00006 0.00032 1.92620 A9 1.87717 0.00000 -0.00018 0.00008 -0.00011 1.87706 A10 1.89871 -0.00002 0.00008 -0.00013 -0.00005 1.89865 A11 1.90018 0.00001 -0.00003 0.00007 0.00004 1.90022 A12 1.94951 -0.00003 -0.00014 0.00018 0.00004 1.94955 A13 1.93888 0.00001 0.00015 0.00014 0.00029 1.93918 A14 1.88238 -0.00000 0.00003 -0.00007 -0.00003 1.88235 A15 1.88782 -0.00000 0.00008 -0.00016 -0.00008 1.88775 A16 1.90456 -0.00002 -0.00017 0.00012 -0.00005 1.90451 A17 1.92303 0.00001 0.00001 -0.00004 -0.00003 1.92300 A18 1.92684 0.00000 -0.00010 0.00000 -0.00010 1.92674 A19 1.93800 0.00002 0.00014 0.00004 0.00017 1.93817 A20 1.90634 -0.00001 -0.00005 0.00005 0.00001 1.90635 A21 1.90393 -0.00001 0.00007 -0.00015 -0.00008 1.90384 A22 1.90933 -0.00001 0.00019 -0.00011 0.00009 1.90942 A23 1.87811 0.00001 -0.00023 0.00017 -0.00007 1.87804 A24 1.92815 0.00000 -0.00013 0.00001 -0.00012 1.92803 A25 1.97352 0.00001 -0.00013 0.00012 -0.00001 1.97351 A26 1.94570 -0.00000 0.00016 -0.00014 0.00002 1.94571 A27 1.87900 0.00000 0.00005 -0.00008 -0.00003 1.87897 A28 1.85791 0.00000 -0.00014 0.00013 -0.00001 1.85791 A29 1.88948 0.00000 0.00014 0.00003 0.00017 1.88965 A30 1.91751 -0.00001 -0.00007 -0.00007 -0.00014 1.91737 A31 1.87131 0.00001 0.00041 0.00012 0.00053 1.87184 A32 1.89116 0.00001 0.00007 0.00014 0.00021 1.89137 A33 1.89722 -0.00001 -0.00017 0.00003 -0.00014 1.89708 A34 1.94942 -0.00001 -0.00031 -0.00022 -0.00053 1.94889 A35 1.95662 0.00000 0.00013 -0.00007 0.00006 1.95668 A36 1.89635 0.00000 -0.00011 0.00001 -0.00011 1.89624 A37 2.04514 0.00004 0.00016 -0.00020 -0.00004 2.04510 A38 1.84617 -0.00002 -0.00018 0.00020 0.00002 1.84619 A39 1.88413 -0.00000 0.00005 -0.00005 0.00001 1.88414 A40 1.83047 -0.00002 -0.00008 -0.00010 -0.00018 1.83029 A41 1.95487 0.00000 0.00004 -0.00005 -0.00002 1.95486 A42 1.88109 -0.00000 0.00007 0.00001 0.00008 1.88117 A43 1.90368 -0.00002 0.00014 -0.00012 0.00002 1.90370 A44 1.90125 0.00001 -0.00030 0.00011 -0.00019 1.90106 A45 1.93390 0.00000 0.00010 -0.00001 0.00009 1.93398 A46 1.97212 0.00000 0.00000 0.00003 0.00003 1.97215 A47 1.93700 0.00001 -0.00002 0.00008 0.00006 1.93707 A48 1.81468 -0.00001 0.00008 -0.00009 -0.00001 1.81467 A49 1.94743 0.00001 -0.00005 -0.00008 -0.00014 1.94729 A50 1.99374 -0.00000 -0.00010 0.00001 -0.00009 1.99365 A51 1.86325 -0.00001 0.00000 0.00003 0.00004 1.86329 A52 1.84682 -0.00001 0.00009 0.00001 0.00011 1.84692 A53 1.87939 0.00001 0.00003 0.00011 0.00014 1.87953 A54 1.93117 -0.00000 0.00003 -0.00007 -0.00005 1.93112 A55 1.93275 -0.00000 0.00025 -0.00020 0.00004 1.93279 A56 1.91205 0.00000 -0.00014 0.00019 0.00005 1.91211 A57 1.88897 0.00000 -0.00016 0.00010 -0.00007 1.88890 A58 1.90821 -0.00001 0.00014 -0.00003 0.00010 1.90831 A59 1.88455 0.00001 -0.00004 0.00002 -0.00001 1.88454 A60 1.93728 -0.00000 -0.00004 -0.00008 -0.00013 1.93716 A61 1.90703 -0.00011 -0.00027 -0.00018 -0.00045 1.90658 A62 1.88982 0.00012 0.00028 -0.00007 0.00022 1.89004 A63 1.91834 0.00002 0.00011 0.00001 0.00010 1.91843 A64 1.91951 -0.00002 -0.00009 0.00005 -0.00005 1.91946 A65 1.89904 0.00002 0.00017 -0.00005 0.00012 1.89916 A66 1.93004 -0.00002 -0.00019 0.00025 0.00005 1.93009 A67 1.98455 0.00004 -0.00002 -0.00006 -0.00007 1.98448 A68 1.92909 0.00003 0.00004 0.00007 0.00010 1.92919 A69 1.88560 -0.00004 0.00022 -0.00011 0.00011 1.88571 A70 1.86256 -0.00009 -0.00030 -0.00002 -0.00031 1.86224 A71 1.88819 0.00004 0.00001 0.00012 0.00013 1.88832 A72 1.91291 0.00001 0.00005 -0.00001 0.00004 1.91295 A73 1.88053 -0.00004 0.00017 -0.00010 0.00007 1.88061 A74 1.89882 -0.00001 0.00010 -0.00010 0.00001 1.89882 A75 1.90327 0.00004 -0.00007 0.00005 -0.00001 1.90326 A76 1.94749 0.00002 0.00004 0.00004 0.00008 1.94757 A77 1.93881 0.00002 0.00015 -0.00005 0.00009 1.93890 A78 1.89416 -0.00003 -0.00038 0.00015 -0.00024 1.89392 A79 1.86465 0.00000 0.00006 0.00006 0.00012 1.86477 A80 1.89758 -0.00000 -0.00003 -0.00006 -0.00009 1.89748 A81 1.83582 -0.00002 -0.00009 -0.00010 -0.00019 1.83563 A82 1.99418 -0.00003 -0.00004 0.00010 0.00006 1.99423 A83 1.87810 -0.00000 0.00003 -0.00001 0.00002 1.87812 D1 3.10228 -0.00001 0.00066 -0.00012 0.00054 3.10282 D2 -1.09090 -0.00000 0.00092 -0.00040 0.00051 -1.09039 D3 1.03953 0.00000 0.00086 -0.00017 0.00069 1.04023 D4 1.00827 0.00002 0.00072 -0.00027 0.00044 1.00872 D5 3.09828 0.00002 0.00097 -0.00056 0.00042 3.09869 D6 -1.05448 0.00002 0.00092 -0.00032 0.00060 -1.05388 D7 -1.09835 0.00001 0.00080 -0.00029 0.00051 -1.09785 D8 0.99165 0.00001 0.00105 -0.00058 0.00048 0.99213 D9 3.12208 0.00002 0.00100 -0.00034 0.00066 3.12274 D10 2.80405 0.00015 0.00646 0.00068 0.00713 2.81118 D11 -1.36850 0.00015 0.00606 0.00105 0.00711 -1.36139 D12 0.73585 0.00009 0.00622 0.00083 0.00705 0.74291 D13 -1.10751 -0.00002 -0.00072 0.00001 -0.00071 -1.10823 D14 3.11447 -0.00007 -0.00055 -0.00024 -0.00079 3.11368 D15 0.99799 0.00001 -0.00071 0.00001 -0.00070 0.99729 D16 -0.87793 0.00001 -0.00006 0.00032 0.00026 -0.87767 D17 -2.96437 0.00002 0.00004 0.00012 0.00016 -2.96421 D18 1.23468 0.00002 0.00009 0.00025 0.00034 1.23503 D19 -2.98452 -0.00005 -0.00050 0.00056 0.00005 -2.98446 D20 1.21223 -0.00003 -0.00040 0.00036 -0.00004 1.21219 D21 -0.87190 -0.00004 -0.00035 0.00049 0.00014 -0.87176 D22 1.17045 -0.00000 -0.00036 0.00037 0.00001 1.17045 D23 -0.91600 0.00001 -0.00027 0.00018 -0.00009 -0.91609 D24 -3.00013 0.00001 -0.00021 0.00030 0.00009 -3.00003 D25 1.10857 -0.00000 -0.00102 -0.00212 -0.00313 1.10543 D26 -3.07658 -0.00001 -0.00088 -0.00241 -0.00329 -3.07987 D27 -0.97862 -0.00003 -0.00095 -0.00230 -0.00324 -0.98187 D28 0.84599 0.00000 -0.00081 0.00007 -0.00075 0.84524 D29 -1.26114 0.00000 -0.00112 0.00014 -0.00097 -1.26211 D30 2.91295 0.00001 -0.00097 0.00019 -0.00078 2.91217 D31 2.91914 -0.00001 -0.00079 0.00015 -0.00064 2.91850 D32 0.81202 -0.00000 -0.00109 0.00023 -0.00086 0.81115 D33 -1.29708 0.00001 -0.00094 0.00028 -0.00067 -1.29775 D34 -1.24580 -0.00001 -0.00102 0.00021 -0.00081 -1.24661 D35 2.93026 -0.00000 -0.00132 0.00028 -0.00104 2.92922 D36 0.82116 0.00001 -0.00118 0.00033 -0.00084 0.82032 D37 -2.75072 -0.00000 0.00093 -0.00016 0.00077 -2.74995 D38 1.42440 -0.00000 0.00083 -0.00036 0.00047 1.42487 D39 -0.69153 -0.00001 0.00100 -0.00039 0.00060 -0.69093 D40 -3.00838 0.00001 0.00112 -0.00030 0.00083 -3.00755 D41 -0.91580 0.00002 0.00096 -0.00014 0.00083 -0.91497 D42 1.18844 0.00000 0.00100 -0.00036 0.00065 1.18909 D43 -0.90302 0.00000 0.00128 -0.00028 0.00100 -0.90201 D44 1.18956 0.00001 0.00112 -0.00012 0.00100 1.19057 D45 -2.98938 -0.00000 0.00116 -0.00034 0.00082 -2.98856 D46 1.19231 0.00001 0.00110 -0.00023 0.00087 1.19319 D47 -2.99829 0.00002 0.00094 -0.00007 0.00087 -2.99742 D48 -0.89405 0.00000 0.00098 -0.00029 0.00069 -0.89336 D49 -0.63473 0.00001 0.00192 -0.00009 0.00183 -0.63290 D50 -2.75927 0.00000 0.00165 -0.00009 0.00156 -2.75771 D51 1.45953 -0.00000 0.00189 -0.00024 0.00166 1.46118 D52 -1.15615 -0.00000 0.00005 0.00027 0.00032 -1.15584 D53 3.02041 0.00000 0.00015 0.00038 0.00053 3.02094 D54 0.96249 0.00000 0.00034 0.00028 0.00062 0.96311 D55 2.98484 -0.00001 0.00003 0.00028 0.00031 2.98515 D56 0.87823 -0.00000 0.00014 0.00039 0.00052 0.87875 D57 -1.17970 -0.00000 0.00032 0.00029 0.00061 -1.17909 D58 0.92417 0.00000 0.00012 0.00026 0.00038 0.92455 D59 -1.18245 0.00001 0.00022 0.00038 0.00060 -1.18185 D60 3.04281 0.00001 0.00041 0.00028 0.00069 3.04350 D61 1.05667 0.00001 -0.00008 0.00005 -0.00003 1.05664 D62 -3.06693 0.00002 -0.00024 0.00020 -0.00004 -3.06697 D63 -1.02483 0.00002 -0.00019 0.00028 0.00009 -1.02475 D64 2.78479 -0.00003 -0.01030 -0.00419 -0.01450 2.77030 D65 -1.42911 -0.00002 -0.01014 -0.00407 -0.01422 -1.44332 D66 0.70396 -0.00003 -0.01043 -0.00427 -0.01470 0.68926 D67 2.14352 0.00002 -0.00062 0.00051 -0.00009 2.14342 D68 -2.04916 0.00001 -0.00069 0.00043 -0.00028 -2.04944 D69 0.06083 0.00006 -0.00070 0.00069 -0.00002 0.06081 D70 -1.18670 0.00001 0.00042 0.00008 0.00050 -1.18620 D71 0.90702 0.00000 0.00043 0.00004 0.00048 0.90749 D72 3.04749 -0.00000 0.00041 -0.00002 0.00039 3.04788 D73 0.97315 0.00001 0.00031 0.00011 0.00043 0.97358 D74 3.06687 0.00001 0.00033 0.00007 0.00040 3.06727 D75 -1.07585 -0.00000 0.00030 0.00001 0.00031 -1.07553 D76 2.95921 0.00000 0.00029 0.00006 0.00035 2.95956 D77 -1.23026 0.00000 0.00030 0.00002 0.00033 -1.22993 D78 0.91021 -0.00001 0.00028 -0.00004 0.00024 0.91045 D79 3.08705 0.00001 0.00092 0.00009 0.00101 3.08807 D80 0.96978 -0.00000 0.00121 0.00001 0.00123 0.97101 D81 -1.06073 0.00000 0.00113 0.00005 0.00118 -1.05955 D82 -1.07414 0.00001 -0.00057 0.00041 -0.00016 -1.07431 D83 1.04449 0.00000 -0.00062 0.00036 -0.00026 1.04424 D84 -3.13684 0.00001 -0.00059 0.00042 -0.00017 -3.13701 D85 -0.90849 -0.00001 0.00000 -0.00047 -0.00047 -0.90895 D86 -3.01460 0.00000 -0.00023 -0.00042 -0.00066 -3.01526 D87 1.15405 0.00000 0.00001 -0.00050 -0.00049 1.15356 D88 -3.08673 -0.00001 0.00009 -0.00044 -0.00034 -3.08708 D89 1.09034 0.00000 -0.00015 -0.00039 -0.00054 1.08980 D90 -1.02419 0.00001 0.00009 -0.00046 -0.00037 -1.02457 D91 1.13074 -0.00000 0.00000 -0.00041 -0.00041 1.13032 D92 -0.97538 0.00001 -0.00024 -0.00036 -0.00060 -0.97598 D93 -3.08991 0.00001 0.00000 -0.00044 -0.00044 -3.09035 D94 1.19685 -0.00002 0.00406 0.00017 0.00424 1.20109 D95 -2.93713 -0.00001 0.00401 0.00008 0.00408 -2.93305 D96 -0.90619 -0.00001 0.00410 0.00018 0.00428 -0.90191 D97 2.95281 0.00005 -0.00027 0.00026 -0.00002 2.95279 D98 0.88069 -0.00002 -0.00041 0.00043 0.00001 0.88070 D99 -1.23579 0.00001 -0.00022 0.00012 -0.00010 -1.23589 D100 -1.22198 0.00004 -0.00020 0.00034 0.00014 -1.22184 D101 2.98909 -0.00002 -0.00034 0.00051 0.00017 2.98926 D102 0.87261 0.00000 -0.00015 0.00021 0.00006 0.87267 D103 0.88758 0.00004 -0.00019 0.00024 0.00004 0.88762 D104 -1.18454 -0.00003 -0.00033 0.00041 0.00007 -1.18447 D105 2.98217 0.00000 -0.00015 0.00010 -0.00004 2.98213 D106 -0.92628 0.00001 -0.00006 0.00070 0.00064 -0.92564 D107 -3.04723 0.00002 -0.00036 0.00085 0.00049 -3.04675 D108 1.15880 0.00001 -0.00038 0.00089 0.00051 1.15930 D109 1.16367 0.00013 0.00092 0.00023 0.00115 1.16482 D110 -3.02527 0.00007 0.00055 0.00022 0.00077 -3.02450 D111 -0.93240 0.00007 0.00077 0.00019 0.00095 -0.93145 D112 -3.03685 0.00005 0.00072 -0.00001 0.00071 -3.03615 D113 -0.94261 -0.00001 0.00035 -0.00002 0.00033 -0.94228 D114 1.15026 -0.00000 0.00056 -0.00005 0.00051 1.15077 D115 -0.93905 0.00005 0.00075 0.00012 0.00086 -0.93819 D116 1.15520 -0.00001 0.00038 0.00011 0.00048 1.15568 D117 -3.03512 -0.00001 0.00059 0.00008 0.00066 -3.03445 D118 -2.93315 0.00000 0.00072 -0.00037 0.00035 -2.93280 D119 1.23602 0.00000 0.00051 -0.00031 0.00020 1.23622 D120 -0.82702 0.00003 0.00095 -0.00046 0.00049 -0.82653 D121 1.21855 -0.00001 0.00089 -0.00041 0.00048 1.21904 D122 -0.89546 -0.00000 0.00069 -0.00035 0.00034 -0.89512 D123 -2.95850 0.00002 0.00112 -0.00050 0.00063 -2.95788 D124 -0.83854 0.00001 0.00098 -0.00045 0.00053 -0.83801 D125 -2.95256 0.00001 0.00078 -0.00039 0.00039 -2.95217 D126 1.26759 0.00004 0.00122 -0.00054 0.00068 1.26827 D127 1.07599 -0.00001 0.00035 -0.00054 -0.00020 1.07579 D128 -3.04115 0.00000 0.00015 -0.00058 -0.00043 -3.04158 D129 -1.00039 0.00001 0.00003 -0.00045 -0.00043 -1.00081 D130 3.14067 0.00001 -0.00022 -0.00016 -0.00038 3.14030 D131 -1.05920 -0.00001 0.00004 -0.00031 -0.00027 -1.05947 D132 1.05700 -0.00002 -0.00034 -0.00013 -0.00046 1.05654 Item Value Threshold Converged? Maximum Force 0.000151 0.002500 YES RMS Force 0.000031 0.001667 YES Maximum Displacement 0.024942 0.010000 NO RMS Displacement 0.006127 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534991 0.000000 3 C 2.498998 1.524402 0.000000 4 C 2.869121 2.530319 1.543915 0.000000 5 C 2.348736 2.891681 2.537910 1.534690 0.000000 6 C 3.651420 4.282187 3.907133 2.551939 1.524297 7 O 1.396001 2.353822 3.698311 4.150064 3.574578 8 O 2.427111 1.420341 2.394913 3.761486 4.159644 9 O 3.738353 2.391173 1.433308 2.426469 3.774361 10 O 3.547301 3.034572 2.415332 1.417379 2.410275 11 O 1.408449 2.432368 2.884521 2.446575 1.424534 12 O 4.709938 5.164363 4.401790 2.965352 2.376173 13 C 5.328919 6.476900 7.771400 8.108762 7.102775 14 C 4.805552 6.096016 7.299682 7.361664 6.226909 15 C 3.494281 4.707540 5.939997 6.001721 4.992553 16 C 2.415736 3.681809 4.889987 5.196995 4.281969 17 C 3.449983 4.410219 5.692357 6.312705 5.561756 18 C 3.573880 4.307227 5.384799 6.233557 5.646606 19 O 5.773959 6.686745 8.110285 8.560754 7.727931 20 O 5.832670 7.054681 8.272378 8.201449 7.069154 21 O 3.560751 4.828200 5.831989 5.530327 4.383782 22 O 4.674007 5.782540 7.002444 7.497801 6.564950 23 O 4.848253 5.339036 6.450479 7.459327 7.000471 24 H 1.107970 2.167718 2.754666 3.217419 2.581317 25 H 2.139815 1.098227 2.147803 2.814272 3.278361 26 H 2.802657 2.139609 1.099646 2.182713 2.880615 27 H 3.804846 3.466372 2.171129 1.103016 2.143789 28 H 2.606489 3.287354 2.816457 2.146021 1.105115 29 H 3.832389 4.790503 4.667056 3.481131 2.141956 30 H 3.983058 4.416873 4.134222 2.744560 2.143499 31 H 2.580459 1.926121 3.221646 4.444223 4.652104 32 H 4.438521 3.204638 1.962673 2.756159 4.172899 33 H 3.945215 3.049582 2.352110 1.915180 3.201900 34 H 5.504773 5.931627 5.185252 3.679120 3.192548 35 H 6.280016 7.483061 8.726555 9.030997 7.947244 36 H 4.907688 6.334155 7.379800 7.329108 6.054035 37 H 3.841463 4.772515 6.137148 6.317110 5.515934 38 H 2.455906 3.922274 4.859051 4.996133 3.874154 39 H 3.819355 4.493997 5.914622 6.646367 6.071738 40 H 3.862336 4.787848 5.654966 6.359753 5.614889 41 H 2.896090 3.365470 4.395222 5.381358 5.001726 42 H 6.279198 7.099433 8.530493 9.116587 8.349335 43 H 6.635848 7.913648 9.102185 9.010884 7.809862 44 H 4.504171 5.706843 6.723081 6.355924 5.219848 45 H 5.223713 5.581841 6.531017 7.630228 7.268313 6 7 8 9 10 6 C 0.000000 7 O 4.652035 0.000000 8 O 5.619084 2.797810 0.000000 9 O 4.952955 4.735632 2.871177 0.000000 10 O 2.864306 4.557728 4.340939 2.698125 0.000000 11 O 2.362753 2.295972 3.667178 4.125056 2.935251 12 O 1.426054 5.865850 6.426897 5.322315 3.431972 13 C 7.762167 4.175088 6.476855 8.866408 8.549364 14 C 6.651319 3.765493 6.432003 8.451938 7.696555 15 C 5.514604 2.417643 5.186040 7.032480 6.242714 16 C 5.162075 1.434485 3.981280 6.052510 5.717668 17 C 6.592022 2.414555 4.196715 6.745030 6.917481 18 C 6.876102 3.013128 3.764097 6.411248 7.066892 19 O 8.439818 4.449744 6.576917 9.041333 8.838515 20 O 7.274092 4.765153 7.496245 9.356369 8.335370 21 O 4.549684 2.913544 5.649162 6.954861 5.643424 22 O 7.428877 3.679806 5.611836 8.123121 8.128078 23 O 8.268441 4.171653 4.505503 7.306987 8.251344 24 H 3.944474 2.062608 2.658607 4.102040 4.219660 25 H 4.431954 2.571574 2.092135 2.567593 2.768456 26 H 4.312518 4.048600 2.548535 2.088559 3.356951 27 H 2.839773 5.148698 4.535406 2.791974 2.078217 28 H 2.144970 3.884808 4.312494 4.158195 3.340350 29 H 1.099303 4.623871 6.065793 5.834215 3.836203 30 H 1.095660 4.837929 5.825652 4.963240 2.476414 31 H 6.042646 2.426445 0.970884 3.693036 4.881042 32 H 5.289539 5.540131 3.565566 0.969898 3.183020 33 H 3.821172 4.899086 4.168864 2.093101 0.974675 34 H 1.952644 6.586887 7.244869 5.983972 3.842050 35 H 8.540743 5.202504 7.458111 9.865569 9.528258 36 H 6.386491 4.117151 6.740001 8.638213 7.797804 37 H 6.089801 2.574079 5.153744 7.059695 6.379576 38 H 4.682603 2.081978 4.345672 6.165488 5.703365 39 H 7.127917 2.587273 4.143622 6.790489 7.086397 40 H 6.769480 3.557743 4.401406 6.809318 7.334774 41 H 6.354712 2.610152 2.712161 5.358815 6.232347 42 H 9.165501 4.974426 6.800935 9.419724 9.459863 43 H 7.959854 5.605587 8.321341 10.229928 9.200475 44 H 5.201376 3.782998 6.524615 7.792738 6.337879 45 H 8.603295 4.765138 4.618806 7.335308 8.522044 11 12 13 14 15 11 O 0.000000 12 O 3.594775 0.000000 13 C 5.829057 8.984781 0.000000 14 C 4.950503 7.915217 1.533328 0.000000 15 C 3.626511 6.847548 2.535080 1.532281 0.000000 16 C 3.014003 6.371424 2.920809 2.519772 1.529995 17 C 4.386519 7.724559 2.394841 2.875933 2.517348 18 C 4.744911 7.816262 3.680249 4.267862 3.892473 19 O 6.365779 9.738371 1.404416 2.393930 2.984009 20 O 5.775269 8.587332 2.483708 1.423493 2.358714 21 O 3.125937 5.909746 3.766888 2.408970 1.415404 22 O 5.407797 8.545862 1.414947 2.400071 2.864925 23 O 6.088284 9.203790 4.082886 5.059986 4.891870 24 H 2.059092 4.790183 5.369709 4.991670 3.918074 25 H 2.668654 5.431186 6.676813 6.200476 4.716170 26 H 3.360343 4.613830 7.870110 7.514789 6.282723 27 H 3.366414 2.685942 9.013451 8.266455 6.968328 28 H 2.078477 2.548583 7.123547 6.360475 5.289330 29 H 2.511466 2.097497 7.187266 5.987803 5.022136 30 H 2.656012 2.100060 8.052117 6.879148 5.644772 31 H 3.877063 6.997124 5.806493 5.869306 4.664587 32 H 4.769027 5.407031 9.627824 9.223707 7.839765 33 H 3.631736 4.286512 9.008724 8.267749 6.777865 34 H 4.291597 0.967627 9.618437 8.456954 7.404277 35 H 6.732908 9.712719 1.100454 2.181966 3.487146 36 H 4.928149 7.546357 2.129801 1.100748 2.141150 37 H 4.094865 7.470002 2.805659 2.147702 1.100123 38 H 2.821423 5.776626 3.379402 2.835854 2.151307 39 H 4.819634 8.324962 2.643177 3.256727 2.778949 40 H 4.869011 7.595914 3.910311 4.400960 4.214563 41 H 4.211484 7.243876 4.514523 4.874822 4.166646 42 H 7.019422 10.429012 1.925502 3.231095 3.822899 43 H 6.567918 9.222621 2.730847 1.962462 3.208785 44 H 4.006956 6.556506 3.932545 2.469842 1.915313 45 H 6.509611 9.424610 4.989950 5.931854 5.726049 16 17 18 19 20 16 C 0.000000 17 C 1.543534 0.000000 18 C 2.564816 1.519799 0.000000 19 O 3.520604 2.864667 4.194317 0.000000 20 O 3.728123 4.167928 5.624594 2.821881 0.000000 21 O 2.403849 3.754857 4.953423 4.291345 2.774211 22 O 2.449665 1.436328 2.372195 2.350977 3.685043 23 O 3.769464 2.377800 1.423136 4.318146 6.329141 24 H 2.587474 3.373543 3.118631 6.002612 6.179643 25 H 3.996316 4.816108 4.986092 6.715378 6.976291 26 H 5.052230 5.693097 5.120449 8.325042 8.613966 27 H 6.110622 7.190573 6.972316 9.544194 9.137482 28 H 4.376688 5.510771 5.370314 7.891149 7.345384 29 H 4.831280 6.298605 6.710901 7.968360 6.559775 30 H 5.488255 6.960866 7.387395 8.582796 7.340262 31 H 3.551869 3.590455 3.347404 5.767022 6.892763 32 H 6.792447 7.458608 6.989327 9.870781 10.173646 33 H 6.181281 7.246275 7.306689 9.192168 8.927929 34 H 7.082765 8.493668 8.680489 10.350478 9.003314 35 H 3.877418 3.287644 4.358365 2.071322 2.853527 36 H 2.769258 3.244486 4.401115 3.315550 2.083961 37 H 2.142451 2.792922 4.224170 2.698080 2.570703 38 H 1.097402 2.185858 2.784725 4.285340 4.101649 39 H 2.153232 1.097500 2.134436 2.526950 4.318848 40 H 2.888457 2.145288 1.101655 4.726975 5.818277 41 H 2.707699 2.146337 1.098660 4.914475 6.189455 42 H 4.090446 3.093827 4.176066 0.971749 3.737192 43 H 4.454775 4.749446 6.140532 3.193048 0.969235 44 H 3.224576 4.415776 5.728151 4.346359 2.298560 45 H 4.485676 3.220479 1.948866 5.280492 7.238519 21 22 23 24 25 21 O 0.000000 22 O 4.117860 0.000000 23 O 6.109558 2.836310 0.000000 24 H 4.091276 4.488373 4.451475 0.000000 25 H 4.744613 6.185065 5.951541 3.058413 0.000000 26 H 6.274856 6.942200 6.158449 2.605625 3.043122 27 H 6.450309 8.334241 8.193332 3.924573 3.843932 28 H 4.815319 6.426843 6.731851 2.343493 3.951798 29 H 3.952720 6.952160 8.125760 4.045313 4.972308 30 H 4.595013 7.852075 8.742780 4.528133 4.293228 31 H 5.309051 5.019584 3.969918 2.937720 2.285804 32 H 7.729737 8.810895 7.871212 4.626695 3.512514 33 H 6.318960 8.538931 8.387401 4.622271 2.688486 34 H 6.343329 9.281024 10.075641 5.676658 6.072301 35 H 4.567914 1.991242 4.611970 6.211758 7.735337 36 H 2.605598 2.625950 5.315949 4.909567 6.572271 37 H 2.080678 3.287270 5.025016 4.447594 4.581709 38 H 2.571765 2.769583 4.133671 2.274845 4.416937 39 H 4.102677 2.079748 2.511300 3.976261 4.712815 40 H 5.122941 2.533385 2.095860 3.153150 5.579776 41 H 5.060883 3.321086 2.087493 2.454166 4.127447 42 H 5.180274 2.491173 3.978099 6.415490 7.191974 43 H 3.579314 3.999814 6.767389 6.883377 7.891579 44 H 0.972020 4.578656 6.793568 5.062704 5.517609 45 H 6.871110 3.683376 0.968813 4.689261 6.301231 26 27 28 29 30 26 H 0.000000 27 H 2.429080 0.000000 28 H 2.718890 2.383632 0.000000 29 H 4.986516 3.835303 2.505002 0.000000 30 H 4.772066 3.169776 3.046822 1.783017 0.000000 31 H 3.458574 5.318818 4.868437 6.369579 6.188825 32 H 2.218809 2.732549 4.398333 6.224857 5.386107 33 H 3.350353 2.440876 4.026041 4.794770 3.440217 34 H 5.488502 3.386717 3.492207 2.485799 2.233743 35 H 8.754480 9.890992 7.882336 7.880787 8.889025 36 H 7.488280 8.136710 6.043643 5.613433 6.754085 37 H 6.596641 7.354765 5.946525 5.724544 6.059138 38 H 4.869989 5.782646 3.757167 4.244017 5.198795 39 H 6.041742 7.596026 6.168305 6.919920 7.356775 40 H 5.245190 6.984752 5.152520 6.515054 7.417684 41 H 4.124315 6.107869 4.763931 6.357414 6.837570 42 H 8.669927 10.081996 8.443997 8.730214 9.352156 43 H 9.383133 9.909580 8.007506 7.167940 8.082853 44 H 7.214160 7.273075 5.697867 4.538647 5.134960 45 H 6.099018 8.268487 6.896433 8.524143 9.140347 31 32 33 34 35 31 H 0.000000 32 H 4.461235 0.000000 33 H 4.752586 2.594261 0.000000 34 H 7.788728 6.063390 4.693640 0.000000 35 H 6.812171 10.595698 10.022974 10.336058 0.000000 36 H 6.302548 9.335891 8.448470 8.091983 2.421570 37 H 4.495910 7.935606 6.801347 7.998075 3.835952 38 H 4.132279 6.799313 6.272045 6.518012 4.139713 39 H 3.347524 7.573191 7.309085 9.065677 3.617312 40 H 4.170062 7.293348 7.667185 8.475640 4.400452 41 H 2.424132 5.922817 6.390658 8.128644 5.305102 42 H 5.961030 10.226285 9.755174 11.087277 2.304864 43 H 7.722458 11.024686 9.822290 9.624795 2.710399 44 H 6.126917 8.588076 7.019661 6.884996 4.628291 45 H 4.233035 7.800315 8.609128 10.332710 5.453888 36 37 38 39 40 36 H 0.000000 37 H 3.044371 0.000000 38 H 2.639411 3.043690 0.000000 39 H 3.908524 2.603748 3.070182 0.000000 40 H 4.257331 4.781083 2.682041 3.037662 0.000000 41 H 5.036893 4.425421 2.940337 2.540339 1.785872 42 H 4.030989 3.541588 4.835171 2.670869 4.744130 43 H 2.288345 3.503510 4.700369 4.973162 6.225395 44 H 2.754260 2.328947 3.444960 4.664260 5.911100 45 H 6.094249 5.906991 4.713869 3.419008 2.340346 41 42 43 44 45 41 H 0.000000 42 H 4.973354 0.000000 43 H 6.813383 3.989271 0.000000 44 H 5.918593 5.295444 3.073265 0.000000 45 H 2.330433 4.909069 7.661768 7.607351 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984116 0.418676 0.057984 2 6 0 -1.871441 1.400377 -0.719907 3 6 0 -3.266917 1.422009 -0.106737 4 6 0 -3.821210 -0.008770 0.064451 5 6 0 -2.788272 -0.923296 0.736726 6 6 0 -3.212549 -2.387154 0.761027 7 8 0 0.257456 0.406027 -0.580106 8 8 0 -1.326506 2.710790 -0.663025 9 8 0 -4.124167 2.154898 -0.991252 10 8 0 -4.157774 -0.534285 -1.208154 11 8 0 -1.534215 -0.877896 0.062502 12 8 0 -4.354073 -2.482505 1.610416 13 6 0 4.275871 -0.425487 0.189492 14 6 0 3.356752 -1.642772 0.032860 15 6 0 2.012391 -1.256813 -0.592929 16 6 0 1.374037 -0.093725 0.169053 17 6 0 2.395963 1.050806 0.337022 18 6 0 1.897689 2.191688 1.208745 19 8 0 4.662164 0.024736 -1.083482 20 8 0 3.887789 -2.673248 -0.793246 21 8 0 1.139587 -2.370726 -0.564970 22 8 0 3.602688 0.563602 0.944874 23 8 0 2.799598 3.281642 1.054226 24 1 0 -0.877998 0.773927 1.102079 25 1 0 -1.942966 1.034816 -1.753034 26 1 0 -3.204502 1.923988 0.869655 27 1 0 -4.710948 0.024701 0.715519 28 1 0 -2.666054 -0.580658 1.780250 29 1 0 -2.372322 -2.985060 1.141807 30 1 0 -3.433277 -2.705880 -0.263748 31 1 0 -0.467780 2.659378 -1.113094 32 1 0 -4.879543 2.478084 -0.475830 33 1 0 -4.506526 0.226032 -1.708435 34 1 0 -4.827343 -3.294267 1.379417 35 1 0 5.154838 -0.675601 0.802566 36 1 0 3.157109 -2.022266 1.046651 37 1 0 2.196053 -0.925901 -1.625904 38 1 0 1.035456 -0.455497 1.148224 39 1 0 2.621821 1.453693 -0.658557 40 1 0 1.854094 1.846728 2.254089 41 1 0 0.883514 2.469580 0.890502 42 1 0 5.200719 0.822275 -0.948622 43 1 0 4.640573 -3.079980 -0.337942 44 1 0 1.636075 -3.093562 -0.984292 45 1 0 2.479458 4.007960 1.609718 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3947242 0.1464100 0.1186291 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2294.7533415985 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.86261834 A.U. after 9 cycles Convg = 0.3901D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000092549 RMS 0.000013683 Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 3.02D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00101 0.00252 0.00303 0.00433 0.00505 Eigenvalues --- 0.00555 0.00596 0.00831 0.01043 0.01303 Eigenvalues --- 0.01319 0.01331 0.01341 0.01348 0.01376 Eigenvalues --- 0.01469 0.01610 0.01974 0.02881 0.02989 Eigenvalues --- 0.03183 0.03301 0.04337 0.04393 0.04518 Eigenvalues --- 0.04734 0.04775 0.04791 0.04864 0.04977 Eigenvalues --- 0.05180 0.05400 0.05422 0.05526 0.05692 Eigenvalues --- 0.05708 0.05795 0.06043 0.06055 0.06252 Eigenvalues --- 0.06450 0.06568 0.06669 0.06942 0.07052 Eigenvalues --- 0.07138 0.07301 0.07378 0.07928 0.08046 Eigenvalues --- 0.09002 0.09201 0.10647 0.10903 0.11121 Eigenvalues --- 0.11356 0.11709 0.12673 0.13566 0.13835 Eigenvalues --- 0.14311 0.15614 0.15872 0.15993 0.16005 Eigenvalues --- 0.16014 0.16045 0.16053 0.16124 0.16362 Eigenvalues --- 0.16550 0.17125 0.17577 0.18194 0.18696 Eigenvalues --- 0.19473 0.19745 0.20048 0.20378 0.21064 Eigenvalues --- 0.22000 0.22680 0.25275 0.25846 0.26533 Eigenvalues --- 0.27007 0.27113 0.27504 0.27653 0.27874 Eigenvalues --- 0.28691 0.30728 0.33165 0.34102 0.34172 Eigenvalues --- 0.34259 0.34283 0.34341 0.34370 0.34399 Eigenvalues --- 0.34492 0.34545 0.34605 0.34612 0.34797 Eigenvalues --- 0.35414 0.36723 0.37818 0.38203 0.38327 Eigenvalues --- 0.38813 0.40265 0.40819 0.41210 0.41320 Eigenvalues --- 0.41425 0.41864 0.42017 0.42200 0.43087 Eigenvalues --- 0.48293 0.51054 0.51151 0.51261 0.51299 Eigenvalues --- 0.51346 0.51368 0.51415 0.515531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.48326 -0.06471 -0.71446 0.05759 0.28181 DIIS coeff's: -0.08378 0.03928 -0.00185 -0.00773 0.00963 DIIS coeff's: -0.00132 -0.00810 0.00714 0.00996 -0.00670 DIIS coeff's: -0.00001 Cosine: 0.832 > 0.500 Length: 1.946 GDIIS step was calculated using 16 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00510235 RMS(Int)= 0.00000644 Iteration 2 RMS(Cart)= 0.00001047 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90071 -0.00003 -0.00012 0.00002 -0.00011 2.90060 R2 2.63806 0.00002 0.00010 0.00006 0.00016 2.63822 R3 2.66158 -0.00005 -0.00016 -0.00005 -0.00021 2.66138 R4 2.09376 0.00001 -0.00005 0.00005 0.00000 2.09376 R5 2.88070 -0.00000 0.00003 -0.00002 0.00001 2.88071 R6 2.68406 -0.00003 -0.00020 -0.00002 -0.00022 2.68383 R7 2.07535 0.00000 0.00005 -0.00000 0.00004 2.07539 R8 2.91758 -0.00002 0.00014 -0.00012 0.00002 2.91759 R9 2.70856 0.00000 0.00004 -0.00001 0.00003 2.70859 R10 2.07803 0.00001 0.00001 -0.00001 -0.00000 2.07802 R11 2.90014 -0.00002 -0.00002 0.00001 -0.00001 2.90014 R12 2.67846 0.00001 0.00002 -0.00001 0.00002 2.67848 R13 2.08440 0.00001 0.00001 0.00000 0.00002 2.08441 R14 2.88050 -0.00004 -0.00003 -0.00001 -0.00005 2.88046 R15 2.69198 0.00002 0.00003 0.00009 0.00012 2.69210 R16 2.08836 0.00000 0.00000 0.00001 0.00001 2.08838 R17 2.69485 0.00003 0.00010 0.00001 0.00010 2.69496 R18 2.07738 -0.00000 -0.00002 -0.00001 -0.00003 2.07735 R19 2.07050 -0.00000 -0.00007 -0.00001 -0.00008 2.07041 R20 2.71078 0.00003 0.00007 0.00011 0.00018 2.71096 R21 1.83470 0.00000 0.00002 0.00002 0.00004 1.83474 R22 1.83284 0.00000 -0.00001 0.00002 0.00001 1.83285 R23 1.84187 -0.00000 0.00005 -0.00002 0.00003 1.84189 R24 1.82855 -0.00001 -0.00006 -0.00002 -0.00007 1.82848 R25 2.89757 0.00000 -0.00008 0.00005 -0.00002 2.89755 R26 2.65396 -0.00000 -0.00007 0.00001 -0.00006 2.65391 R27 2.67386 -0.00004 0.00010 -0.00007 0.00004 2.67390 R28 2.07956 0.00001 -0.00002 0.00001 -0.00001 2.07954 R29 2.89559 -0.00002 -0.00011 0.00003 -0.00008 2.89551 R30 2.69001 0.00003 0.00015 -0.00000 0.00015 2.69016 R31 2.08011 0.00000 -0.00004 0.00001 -0.00003 2.08008 R32 2.89127 -0.00000 -0.00009 0.00003 -0.00006 2.89121 R33 2.67473 0.00002 0.00005 -0.00002 0.00003 2.67476 R34 2.07893 -0.00001 -0.00002 -0.00000 -0.00002 2.07891 R35 2.91686 -0.00000 0.00020 -0.00003 0.00017 2.91702 R36 2.07379 -0.00000 -0.00003 -0.00002 -0.00005 2.07374 R37 2.87200 0.00001 -0.00000 0.00008 0.00008 2.87208 R38 2.71427 -0.00004 0.00002 -0.00010 -0.00008 2.71419 R39 2.07397 0.00001 -0.00002 0.00003 0.00001 2.07399 R40 2.68934 0.00001 -0.00008 0.00001 -0.00007 2.68926 R41 2.08183 0.00001 0.00000 0.00002 0.00002 2.08185 R42 2.07617 0.00001 -0.00002 0.00001 -0.00001 2.07616 R43 1.83634 -0.00001 -0.00003 0.00001 -0.00002 1.83632 R44 1.83159 -0.00000 -0.00002 0.00001 -0.00001 1.83158 R45 1.83685 0.00000 0.00001 0.00002 0.00003 1.83688 R46 1.83079 -0.00001 -0.00001 0.00000 -0.00001 1.83078 A1 1.86322 -0.00003 -0.00011 -0.00007 -0.00018 1.86304 A2 1.94400 0.00001 0.00002 -0.00005 -0.00003 1.94397 A3 1.90484 -0.00000 -0.00019 -0.00002 -0.00021 1.90462 A4 1.91823 0.00001 0.00026 0.00001 0.00027 1.91850 A5 1.92672 -0.00000 -0.00003 0.00006 0.00003 1.92675 A6 1.90662 0.00001 0.00006 0.00006 0.00012 1.90674 A7 1.91177 -0.00002 -0.00033 -0.00009 -0.00042 1.91136 A8 1.92620 -0.00000 0.00002 -0.00001 0.00001 1.92621 A9 1.87706 0.00001 0.00002 0.00013 0.00015 1.87720 A10 1.89865 0.00001 0.00003 0.00015 0.00018 1.89884 A11 1.90022 0.00000 0.00005 -0.00001 0.00004 1.90026 A12 1.94955 -0.00000 0.00020 -0.00017 0.00003 1.94958 A13 1.93918 0.00001 0.00019 -0.00010 0.00009 1.93927 A14 1.88235 -0.00000 0.00001 0.00003 0.00004 1.88239 A15 1.88775 -0.00000 -0.00009 0.00004 -0.00006 1.88769 A16 1.90451 -0.00001 -0.00015 -0.00007 -0.00022 1.90429 A17 1.92300 -0.00000 0.00003 0.00004 0.00007 1.92307 A18 1.92674 0.00001 0.00002 0.00006 0.00008 1.92682 A19 1.93817 -0.00001 0.00017 -0.00001 0.00016 1.93834 A20 1.90635 0.00001 0.00006 -0.00003 0.00003 1.90638 A21 1.90384 -0.00001 -0.00017 -0.00004 -0.00021 1.90363 A22 1.90942 -0.00000 -0.00004 -0.00000 -0.00004 1.90938 A23 1.87804 0.00001 0.00003 0.00003 0.00006 1.87810 A24 1.92803 0.00000 -0.00005 0.00005 0.00000 1.92803 A25 1.97351 0.00000 0.00004 -0.00006 -0.00002 1.97349 A26 1.94571 -0.00000 -0.00009 0.00011 0.00001 1.94573 A27 1.87897 0.00000 -0.00001 0.00007 0.00005 1.87902 A28 1.85791 -0.00000 -0.00001 -0.00007 -0.00008 1.85783 A29 1.88965 0.00000 0.00010 0.00004 0.00015 1.88980 A30 1.91737 -0.00000 -0.00002 -0.00010 -0.00012 1.91725 A31 1.87184 -0.00002 0.00032 -0.00001 0.00032 1.87215 A32 1.89137 -0.00000 0.00010 -0.00001 0.00010 1.89146 A33 1.89708 -0.00000 -0.00014 0.00000 -0.00014 1.89695 A34 1.94889 0.00001 -0.00022 -0.00009 -0.00031 1.94857 A35 1.95668 0.00001 0.00001 0.00012 0.00013 1.95681 A36 1.89624 -0.00000 -0.00007 -0.00002 -0.00009 1.89616 A37 2.04510 -0.00009 -0.00006 -0.00002 -0.00008 2.04502 A38 1.84619 -0.00003 -0.00009 -0.00017 -0.00026 1.84593 A39 1.88414 -0.00000 -0.00004 0.00003 -0.00001 1.88413 A40 1.83029 0.00003 0.00003 0.00007 0.00010 1.83039 A41 1.95486 -0.00001 -0.00001 -0.00014 -0.00014 1.95471 A42 1.88117 0.00001 0.00011 0.00001 0.00012 1.88129 A43 1.90370 -0.00002 -0.00001 -0.00004 -0.00006 1.90364 A44 1.90106 0.00002 -0.00011 0.00014 0.00003 1.90110 A45 1.93398 0.00001 0.00014 -0.00005 0.00009 1.93408 A46 1.97215 -0.00000 -0.00003 -0.00004 -0.00008 1.97207 A47 1.93707 0.00001 0.00009 -0.00001 0.00008 1.93715 A48 1.81467 -0.00001 -0.00008 0.00001 -0.00007 1.81461 A49 1.94729 -0.00000 -0.00010 0.00000 -0.00010 1.94719 A50 1.99365 0.00000 -0.00009 -0.00001 -0.00010 1.99355 A51 1.86329 0.00000 0.00007 0.00005 0.00012 1.86340 A52 1.84692 -0.00001 -0.00005 0.00006 0.00001 1.84693 A53 1.87953 0.00001 0.00020 -0.00004 0.00016 1.87969 A54 1.93112 -0.00000 -0.00000 -0.00007 -0.00007 1.93105 A55 1.93279 -0.00002 0.00001 -0.00012 -0.00012 1.93267 A56 1.91211 -0.00000 -0.00007 0.00004 -0.00004 1.91207 A57 1.88890 -0.00000 -0.00014 0.00009 -0.00005 1.88885 A58 1.90831 0.00001 0.00014 -0.00003 0.00011 1.90842 A59 1.88454 0.00001 -0.00000 0.00011 0.00010 1.88465 A60 1.93716 -0.00000 0.00008 -0.00008 -0.00000 1.93715 A61 1.90658 0.00003 -0.00018 -0.00014 -0.00032 1.90626 A62 1.89004 -0.00003 0.00015 0.00005 0.00021 1.89025 A63 1.91843 -0.00000 -0.00014 0.00005 -0.00007 1.91836 A64 1.91946 -0.00000 0.00003 -0.00003 -0.00002 1.91945 A65 1.89916 0.00000 0.00015 -0.00009 0.00007 1.89923 A66 1.93009 0.00000 -0.00004 0.00016 0.00012 1.93021 A67 1.98448 -0.00001 -0.00011 0.00012 0.00001 1.98449 A68 1.92919 0.00002 0.00030 -0.00003 0.00027 1.92945 A69 1.88571 -0.00001 0.00000 -0.00011 -0.00011 1.88560 A70 1.86224 -0.00001 -0.00036 -0.00001 -0.00037 1.86188 A71 1.88832 0.00002 0.00009 0.00002 0.00010 1.88842 A72 1.91295 0.00001 0.00008 0.00002 0.00010 1.91306 A73 1.88061 -0.00001 0.00008 -0.00005 0.00004 1.88064 A74 1.89882 -0.00001 -0.00007 -0.00007 -0.00014 1.89869 A75 1.90326 0.00000 0.00021 -0.00006 0.00015 1.90341 A76 1.94757 0.00001 0.00004 0.00002 0.00006 1.94763 A77 1.93890 0.00001 0.00007 0.00001 0.00008 1.93898 A78 1.89392 -0.00001 -0.00032 0.00013 -0.00019 1.89373 A79 1.86477 -0.00000 0.00012 -0.00005 0.00007 1.86483 A80 1.89748 0.00000 -0.00002 -0.00002 -0.00003 1.89745 A81 1.83563 -0.00001 -0.00017 0.00003 -0.00014 1.83549 A82 1.99423 -0.00001 0.00014 0.00001 0.00015 1.99438 A83 1.87812 0.00001 0.00005 0.00006 0.00011 1.87823 D1 3.10282 0.00002 0.00072 0.00035 0.00107 3.10390 D2 -1.09039 0.00002 0.00057 0.00047 0.00104 -1.08934 D3 1.04023 0.00002 0.00084 0.00034 0.00117 1.04140 D4 1.00872 0.00001 0.00047 0.00041 0.00088 1.00960 D5 3.09869 0.00001 0.00032 0.00053 0.00085 3.09954 D6 -1.05388 0.00001 0.00058 0.00040 0.00098 -1.05290 D7 -1.09785 -0.00000 0.00051 0.00038 0.00090 -1.09695 D8 0.99213 0.00000 0.00036 0.00050 0.00087 0.99300 D9 3.12274 -0.00000 0.00063 0.00036 0.00100 3.12374 D10 2.81118 -0.00000 0.00416 0.00004 0.00420 2.81538 D11 -1.36139 0.00001 0.00426 -0.00005 0.00421 -1.35718 D12 0.74291 0.00002 0.00448 0.00007 0.00455 0.74745 D13 -1.10823 -0.00001 -0.00064 -0.00009 -0.00073 -1.10895 D14 3.11368 0.00000 -0.00068 0.00002 -0.00066 3.11303 D15 0.99729 -0.00000 -0.00084 -0.00010 -0.00094 0.99635 D16 -0.87767 -0.00000 0.00009 -0.00034 -0.00025 -0.87793 D17 -2.96421 0.00001 0.00016 -0.00022 -0.00006 -2.96427 D18 1.23503 0.00000 0.00018 -0.00033 -0.00014 1.23488 D19 -2.98446 0.00000 0.00024 -0.00037 -0.00012 -2.98458 D20 1.21219 0.00002 0.00032 -0.00024 0.00007 1.21226 D21 -0.87176 0.00001 0.00034 -0.00035 -0.00001 -0.87177 D22 1.17045 0.00000 -0.00005 -0.00024 -0.00029 1.17016 D23 -0.91609 0.00001 0.00002 -0.00012 -0.00010 -0.91618 D24 -3.00003 0.00000 0.00004 -0.00023 -0.00018 -3.00022 D25 1.10543 -0.00001 -0.00245 -0.00094 -0.00340 1.10204 D26 -3.07987 -0.00003 -0.00282 -0.00097 -0.00379 -3.08366 D27 -0.98187 -0.00002 -0.00262 -0.00098 -0.00360 -0.98547 D28 0.84524 0.00001 -0.00043 0.00011 -0.00032 0.84492 D29 -1.26211 0.00001 -0.00053 0.00014 -0.00039 -1.26250 D30 2.91217 0.00001 -0.00039 0.00011 -0.00028 2.91189 D31 2.91850 0.00000 -0.00040 0.00004 -0.00036 2.91815 D32 0.81115 0.00000 -0.00050 0.00007 -0.00043 0.81073 D33 -1.29775 -0.00000 -0.00036 0.00005 -0.00032 -1.29807 D34 -1.24661 0.00001 -0.00045 0.00010 -0.00036 -1.24697 D35 2.92922 0.00001 -0.00055 0.00013 -0.00043 2.92880 D36 0.82032 0.00000 -0.00042 0.00010 -0.00032 0.82000 D37 -2.74995 -0.00001 0.00008 -0.00034 -0.00025 -2.75020 D38 1.42487 -0.00001 -0.00006 -0.00020 -0.00026 1.42461 D39 -0.69093 -0.00001 -0.00001 -0.00024 -0.00025 -0.69118 D40 -3.00755 0.00000 0.00068 0.00012 0.00080 -3.00675 D41 -0.91497 -0.00000 0.00063 0.00007 0.00070 -0.91427 D42 1.18909 -0.00000 0.00054 0.00005 0.00059 1.18968 D43 -0.90201 0.00001 0.00083 0.00007 0.00091 -0.90111 D44 1.19057 0.00001 0.00078 0.00002 0.00081 1.19137 D45 -2.98856 0.00000 0.00069 0.00001 0.00070 -2.98786 D46 1.19319 0.00001 0.00077 0.00015 0.00092 1.19411 D47 -2.99742 0.00001 0.00072 0.00010 0.00082 -2.99659 D48 -0.89336 0.00001 0.00063 0.00009 0.00072 -0.89265 D49 -0.63290 -0.00000 0.00093 -0.00004 0.00089 -0.63201 D50 -2.75771 0.00000 0.00071 -0.00001 0.00070 -2.75702 D51 1.46118 -0.00001 0.00072 -0.00007 0.00065 1.46183 D52 -1.15584 -0.00000 0.00077 -0.00068 0.00008 -1.15575 D53 3.02094 -0.00000 0.00079 -0.00056 0.00023 3.02117 D54 0.96311 0.00000 0.00089 -0.00054 0.00035 0.96346 D55 2.98515 -0.00000 0.00086 -0.00073 0.00013 2.98528 D56 0.87875 -0.00000 0.00088 -0.00061 0.00027 0.87902 D57 -1.17909 0.00000 0.00099 -0.00059 0.00040 -1.17869 D58 0.92455 0.00000 0.00084 -0.00060 0.00024 0.92480 D59 -1.18185 0.00000 0.00086 -0.00048 0.00038 -1.18147 D60 3.04350 0.00000 0.00097 -0.00046 0.00051 3.04401 D61 1.05664 0.00000 -0.00010 -0.00013 -0.00024 1.05640 D62 -3.06697 0.00000 -0.00012 -0.00018 -0.00030 -3.06727 D63 -1.02475 0.00000 -0.00001 -0.00022 -0.00023 -1.02498 D64 2.77030 -0.00002 -0.00922 -0.00225 -0.01147 2.75883 D65 -1.44332 -0.00003 -0.00902 -0.00231 -0.01133 -1.45466 D66 0.68926 -0.00001 -0.00926 -0.00232 -0.01158 0.67768 D67 2.14342 0.00004 0.00194 0.00054 0.00248 2.14590 D68 -2.04944 0.00004 0.00195 0.00045 0.00239 -2.04704 D69 0.06081 0.00003 0.00192 0.00070 0.00262 0.06344 D70 -1.18620 0.00001 0.00068 -0.00020 0.00048 -1.18572 D71 0.90749 0.00000 0.00048 -0.00014 0.00034 0.90784 D72 3.04788 0.00000 0.00046 -0.00019 0.00027 3.04815 D73 0.97358 0.00001 0.00056 -0.00020 0.00037 0.97394 D74 3.06727 -0.00000 0.00036 -0.00013 0.00023 3.06750 D75 -1.07553 -0.00000 0.00034 -0.00018 0.00016 -1.07537 D76 2.95956 0.00000 0.00048 -0.00013 0.00035 2.95992 D77 -1.22993 -0.00000 0.00028 -0.00006 0.00022 -1.22971 D78 0.91045 -0.00000 0.00026 -0.00012 0.00015 0.91060 D79 3.08807 -0.00000 0.00065 -0.00021 0.00044 3.08850 D80 0.97101 -0.00001 0.00082 -0.00033 0.00049 0.97150 D81 -1.05955 0.00000 0.00088 -0.00031 0.00057 -1.05898 D82 -1.07431 0.00002 0.00016 0.00023 0.00039 -1.07391 D83 1.04424 0.00000 0.00004 0.00025 0.00029 1.04453 D84 -3.13701 0.00001 0.00009 0.00022 0.00031 -3.13670 D85 -0.90895 -0.00000 -0.00065 -0.00001 -0.00066 -0.90961 D86 -3.01526 -0.00001 -0.00077 0.00009 -0.00069 -3.01595 D87 1.15356 -0.00000 -0.00073 0.00010 -0.00063 1.15293 D88 -3.08708 0.00000 -0.00045 -0.00003 -0.00048 -3.08755 D89 1.08980 -0.00000 -0.00057 0.00006 -0.00051 1.08929 D90 -1.02457 -0.00000 -0.00053 0.00008 -0.00045 -1.02502 D91 1.13032 0.00000 -0.00051 0.00003 -0.00048 1.12985 D92 -0.97598 -0.00000 -0.00063 0.00012 -0.00051 -0.97649 D93 -3.09035 0.00000 -0.00059 0.00014 -0.00045 -3.09080 D94 1.20109 -0.00001 0.00239 -0.00091 0.00148 1.20257 D95 -2.93305 -0.00002 0.00217 -0.00088 0.00130 -2.93175 D96 -0.90191 -0.00002 0.00238 -0.00092 0.00146 -0.90045 D97 2.95279 -0.00002 0.00001 0.00025 0.00026 2.95305 D98 0.88070 0.00000 -0.00008 0.00029 0.00021 0.88091 D99 -1.23589 -0.00000 -0.00015 0.00018 0.00002 -1.23587 D100 -1.22184 -0.00002 0.00001 0.00020 0.00021 -1.22163 D101 2.98926 0.00000 -0.00008 0.00024 0.00016 2.98942 D102 0.87267 -0.00000 -0.00016 0.00013 -0.00003 0.87264 D103 0.88762 -0.00001 0.00018 0.00015 0.00033 0.88795 D104 -1.18447 0.00001 0.00009 0.00019 0.00028 -1.18419 D105 2.98213 0.00001 0.00002 0.00008 0.00009 2.98222 D106 -0.92564 0.00001 0.00041 0.00088 0.00129 -0.92435 D107 -3.04675 0.00002 0.00036 0.00103 0.00139 -3.04535 D108 1.15930 0.00001 0.00024 0.00097 0.00120 1.16051 D109 1.16482 -0.00001 0.00117 -0.00021 0.00096 1.16578 D110 -3.02450 -0.00002 0.00085 -0.00016 0.00069 -3.02381 D111 -0.93145 -0.00001 0.00113 -0.00022 0.00090 -0.93055 D112 -3.03615 0.00001 0.00106 -0.00037 0.00069 -3.03546 D113 -0.94228 -0.00001 0.00073 -0.00032 0.00042 -0.94186 D114 1.15077 0.00000 0.00101 -0.00039 0.00063 1.15140 D115 -0.93819 0.00001 0.00125 -0.00040 0.00085 -0.93734 D116 1.15568 -0.00000 0.00093 -0.00035 0.00058 1.15626 D117 -3.03445 0.00001 0.00121 -0.00042 0.00079 -3.03366 D118 -2.93280 0.00001 0.00020 -0.00015 0.00004 -2.93276 D119 1.23622 0.00001 0.00014 -0.00011 0.00003 1.23625 D120 -0.82653 0.00002 0.00045 -0.00020 0.00025 -0.82628 D121 1.21904 0.00000 0.00014 -0.00018 -0.00004 1.21900 D122 -0.89512 0.00000 0.00008 -0.00014 -0.00006 -0.89518 D123 -2.95788 0.00001 0.00039 -0.00023 0.00017 -2.95771 D124 -0.83801 -0.00001 0.00019 -0.00021 -0.00002 -0.83803 D125 -2.95217 -0.00001 0.00014 -0.00017 -0.00003 -2.95220 D126 1.26827 0.00000 0.00045 -0.00026 0.00019 1.26845 D127 1.07579 -0.00001 -0.00077 -0.00000 -0.00078 1.07501 D128 -3.04158 -0.00003 -0.00095 0.00012 -0.00084 -3.04242 D129 -1.00081 -0.00001 -0.00101 0.00014 -0.00087 -1.00168 D130 3.14030 0.00000 -0.00037 -0.00002 -0.00039 3.13991 D131 -1.05947 -0.00001 -0.00038 -0.00012 -0.00050 -1.05997 D132 1.05654 -0.00000 -0.00072 0.00008 -0.00064 1.05590 Item Value Threshold Converged? Maximum Force 0.000093 0.002500 YES RMS Force 0.000014 0.001667 YES Maximum Displacement 0.016903 0.010000 NO RMS Displacement 0.005103 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534933 0.000000 3 C 2.498589 1.524407 0.000000 4 C 2.868851 2.530413 1.543924 0.000000 5 C 2.348585 2.891835 2.538058 1.534686 0.000000 6 C 3.651234 4.282029 3.907148 2.551901 1.524272 7 O 1.396086 2.353683 3.698034 4.150250 3.574704 8 O 2.426975 1.420224 2.394982 3.761558 4.159871 9 O 3.738107 2.391225 1.433324 2.426297 3.774303 10 O 3.547685 3.034941 2.415368 1.417388 2.410245 11 O 1.408340 2.432206 2.884397 2.446636 1.424598 12 O 4.710107 5.164788 4.402423 2.965622 2.376471 13 C 5.328927 6.477498 7.771439 8.107902 7.101101 14 C 4.806041 6.095689 7.299550 7.360979 6.226394 15 C 3.495175 4.706662 5.939792 6.001989 4.993736 16 C 2.415828 3.682441 4.890062 5.196027 4.280239 17 C 3.449191 4.411932 5.692441 6.311406 5.558639 18 C 3.572641 4.311206 5.385713 6.231379 5.641089 19 O 5.773662 6.686494 8.109700 8.560630 7.727447 20 O 5.833609 7.053656 8.272151 8.201689 7.070519 21 O 3.562526 4.826558 5.831935 5.531025 4.386980 22 O 4.673722 5.784372 7.002927 7.496337 6.561655 23 O 4.846643 5.342691 6.450909 7.457214 6.995016 24 H 1.107972 2.167512 2.753551 3.216335 2.580792 25 H 2.139891 1.098249 2.147854 2.814280 3.278145 26 H 2.802076 2.139570 1.099643 2.182770 2.881016 27 H 3.804309 3.466320 2.170986 1.103024 2.143836 28 H 2.606333 3.287876 2.816974 2.146064 1.105122 29 H 3.832453 4.790518 4.667176 3.481143 2.141992 30 H 3.982490 4.416143 4.133879 2.744532 2.143344 31 H 2.578555 1.925856 3.221687 4.443992 4.650989 32 H 4.438190 3.204720 1.962683 2.755838 4.172800 33 H 3.945116 3.049452 2.351937 1.915266 3.201824 34 H 5.503463 5.927884 5.180525 3.673603 3.191013 35 H 6.280054 7.483971 8.726795 9.029758 7.944939 36 H 4.908109 6.334215 7.379872 7.327405 6.052043 37 H 3.842446 4.771152 6.136783 6.318765 5.518910 38 H 2.455949 3.923465 4.859443 4.993610 3.869972 39 H 3.818093 4.494418 5.913711 6.645671 6.069873 40 H 3.861637 4.792737 5.656932 6.356958 5.608004 41 H 2.894373 3.370121 4.395964 5.379129 4.996021 42 H 6.279016 7.100108 8.530407 9.116641 8.348481 43 H 6.636377 7.912696 9.101714 9.010138 7.809826 44 H 4.506288 5.705368 6.723417 6.357620 5.224271 45 H 5.221951 5.586285 6.531751 7.627632 7.261827 6 7 8 9 10 6 C 0.000000 7 O 4.652199 0.000000 8 O 5.619026 2.796966 0.000000 9 O 4.952597 4.735630 2.871393 0.000000 10 O 2.863761 4.558953 4.341142 2.697705 0.000000 11 O 2.362715 2.296166 3.666935 4.124845 2.935716 12 O 1.426109 5.866235 6.427596 5.322508 3.431220 13 C 7.759526 4.175105 6.478393 8.867090 8.549177 14 C 6.649842 3.765292 6.432436 8.451417 7.695246 15 C 5.515647 2.417416 5.184926 7.031495 6.242464 16 C 5.159396 1.434578 3.983096 6.052991 5.717025 17 C 6.588113 2.414883 4.199992 6.746857 6.918069 18 C 6.869227 3.014067 3.772373 6.415425 7.067445 19 O 8.439529 4.449469 6.575914 9.041348 8.839991 20 O 7.275343 4.765025 7.495050 9.355031 8.334608 21 O 4.552794 2.913242 5.647552 6.952786 5.641534 22 O 7.424086 3.680140 5.615833 8.125099 8.127786 23 O 8.261976 4.172355 4.512583 7.311374 8.252935 24 H 3.944226 2.062706 2.658684 4.101139 4.219266 25 H 4.431199 2.572067 2.092069 2.567737 2.768805 26 H 4.313000 4.047818 2.548633 2.088628 3.356975 27 H 2.840236 5.148563 4.535323 2.791766 2.078234 28 H 2.145063 3.884594 4.313267 4.158590 3.340320 29 H 1.099284 4.624193 6.065921 5.833997 3.835907 30 H 1.095616 4.837855 5.824886 4.962489 2.475872 31 H 6.041284 2.423572 0.970905 3.694516 4.881819 32 H 5.289226 5.539993 3.565945 0.969904 3.182290 33 H 3.820745 4.899700 4.168568 2.092487 0.974688 34 H 1.952743 6.586472 7.241575 5.976927 3.833534 35 H 8.536939 5.202567 7.460604 9.866560 9.527416 36 H 6.382301 4.116895 6.742096 8.637922 7.794652 37 H 6.093940 2.573979 5.150254 7.058477 6.381860 38 H 4.675996 2.081988 4.349989 6.166222 5.700048 39 H 7.126375 2.587136 4.143289 6.791279 7.088549 40 H 6.759961 3.558785 4.412236 6.814460 7.333750 41 H 6.348204 2.611395 2.721906 5.363385 6.233553 42 H 9.164680 4.974609 6.801096 9.420842 9.462087 43 H 7.959004 5.605351 8.320948 10.228556 9.198534 44 H 5.206466 3.783020 6.522585 7.790829 6.337092 45 H 8.595490 4.765952 4.627915 7.340756 8.523455 11 12 13 14 15 11 O 0.000000 12 O 3.595012 0.000000 13 C 5.827483 8.982346 0.000000 14 C 4.949485 7.914455 1.533316 0.000000 15 C 3.627135 6.849205 2.534945 1.532238 0.000000 16 C 3.011944 6.369313 2.920846 2.519606 1.529962 17 C 4.383995 7.720526 2.394940 2.875881 2.517380 18 C 4.740774 7.808780 3.680148 4.267497 3.892503 19 O 6.365532 9.737996 1.404386 2.393848 2.983509 20 O 5.775886 8.589354 2.483684 1.423572 2.358749 21 O 3.127767 5.913998 3.766829 2.408919 1.415423 22 O 5.404972 8.541079 1.414967 2.400104 2.865019 23 O 6.084632 9.196210 4.082996 5.059871 4.891966 24 H 2.059082 4.790178 5.370720 4.994682 3.921323 25 H 2.668206 5.430937 6.677433 6.198833 4.713946 26 H 3.360311 4.615113 7.870075 7.515605 6.283312 27 H 3.366467 2.686794 9.012198 8.266008 6.968962 28 H 2.078450 2.549182 7.121722 6.360990 5.291437 29 H 2.511591 2.097312 7.184200 5.986552 5.024010 30 H 2.655623 2.100165 8.049139 6.876220 5.644308 31 H 3.875290 6.996505 5.806078 5.867168 4.660785 32 H 4.768805 5.407286 9.628417 9.223544 7.839193 33 H 3.631754 4.286221 9.008524 8.265953 6.776605 34 H 4.290901 0.967588 9.618479 8.458809 7.407372 35 H 6.730753 9.709125 1.100447 2.182019 3.487098 36 H 4.925500 7.543247 2.129867 1.100731 2.141221 37 H 4.097668 7.474251 2.805149 2.147617 1.100112 38 H 2.816377 5.771272 3.379685 2.835715 2.151315 39 H 4.818608 8.322949 2.643767 3.257261 2.779207 40 H 4.863473 7.585962 3.909706 4.399964 4.214235 41 H 4.207499 7.236569 4.514628 4.874650 4.166917 42 H 7.019070 10.427893 1.925511 3.231055 3.822622 43 H 6.567259 9.222569 2.731435 1.962506 3.208675 44 H 4.009929 6.562648 3.931808 2.469111 1.915239 45 H 6.505326 9.415376 4.990067 5.931692 5.726154 16 17 18 19 20 16 C 0.000000 17 C 1.543623 0.000000 18 C 2.564937 1.519841 0.000000 19 O 3.520457 2.864869 4.194702 0.000000 20 O 3.728091 4.168110 5.624514 2.821891 0.000000 21 O 2.403926 3.754995 4.953565 4.290742 2.773898 22 O 2.449931 1.436286 2.371873 2.350907 3.685106 23 O 3.769565 2.377834 1.423096 4.318917 6.329374 24 H 2.589134 3.371693 3.114172 6.002300 6.183287 25 H 3.996537 4.819209 4.992098 6.716101 6.973533 26 H 5.052547 5.691982 5.119292 8.323561 8.614883 27 H 6.109436 7.188276 6.968392 9.543574 9.138327 28 H 4.375230 5.506355 5.362310 7.889841 7.348020 29 H 4.828322 6.293837 6.702437 7.968075 6.562070 30 H 5.485015 6.957628 7.382111 8.582689 7.339632 31 H 3.551478 3.592732 3.355925 5.764423 6.888889 32 H 6.792919 7.459816 6.992383 9.870506 10.172869 33 H 6.180612 7.247406 7.308856 9.193150 8.926026 34 H 7.081577 8.490786 8.673902 10.352002 9.008202 35 H 3.877480 3.287647 4.358009 2.071348 2.853454 36 H 2.768973 3.244193 4.400244 3.315536 2.083966 37 H 2.142491 2.792875 4.224380 2.697100 2.570882 38 H 1.097377 2.186007 2.784598 4.285394 4.101490 39 H 2.153231 1.097507 2.134553 2.527741 4.319762 40 H 2.888474 2.145232 1.101666 4.726874 5.817422 41 H 2.707849 2.146480 1.098654 4.915168 6.189682 42 H 4.090681 3.094426 4.176998 0.971737 3.737062 43 H 4.454582 4.749789 6.140426 3.194172 0.969230 44 H 3.224514 4.415666 5.728003 4.345380 2.297549 45 H 4.485806 3.220554 1.948901 5.281270 7.238684 21 22 23 24 25 21 O 0.000000 22 O 4.118206 0.000000 23 O 6.109721 2.835936 0.000000 24 H 4.097128 4.488291 4.445813 0.000000 25 H 4.739675 6.187423 5.958500 3.058368 0.000000 26 H 6.276948 6.942220 6.155736 2.604204 3.043144 27 H 6.452230 8.331942 8.189053 3.922979 3.843940 28 H 4.821036 6.422813 6.723201 2.342901 3.951942 29 H 3.958046 6.946296 8.117692 4.045570 4.971706 30 H 4.594640 7.847539 8.738452 4.527538 4.291852 31 H 5.304408 5.022060 3.978246 2.935610 2.286782 32 H 7.728673 8.812517 7.874100 4.625605 3.512652 33 H 6.315577 8.539291 8.390726 4.621457 2.688369 34 H 6.349028 9.278421 10.068892 5.676350 6.066966 35 H 4.568005 1.991202 4.611789 6.213096 7.736005 36 H 2.605897 2.626004 5.315334 4.913511 6.570311 37 H 2.080683 3.286948 5.025213 4.449545 4.580023 38 H 2.571910 2.770258 4.133623 2.278812 4.416435 39 H 4.102871 2.079791 2.511462 3.972886 4.715970 40 H 5.122817 2.532891 2.095875 3.150870 5.585317 41 H 5.061160 3.320890 2.087513 2.447032 4.134844 42 H 5.179899 2.491326 3.979453 6.414574 7.194277 43 H 3.578523 4.000173 6.767867 6.886785 7.888818 44 H 0.972035 4.578350 6.793489 5.068535 5.512928 45 H 6.871295 3.683112 0.968809 4.682839 6.309146 26 27 28 29 30 26 H 0.000000 27 H 2.428856 0.000000 28 H 2.719757 2.383480 0.000000 29 H 4.987076 3.835620 2.505022 0.000000 30 H 4.772169 3.170561 3.046797 1.782911 0.000000 31 H 3.457920 5.318390 4.867288 6.367989 6.187212 32 H 2.218959 2.732108 4.398706 6.224666 5.385485 33 H 3.350205 2.441226 4.026114 4.794465 3.439674 34 H 5.485574 3.381304 3.492894 2.489921 2.230920 35 H 8.754913 9.889337 7.880056 7.876303 8.884768 36 H 7.490052 8.135356 6.043455 5.608893 6.747979 37 H 6.596168 7.356601 5.949402 5.729788 6.062627 38 H 4.871873 5.780131 3.754420 4.236397 5.191219 39 H 6.038687 7.594201 6.164540 6.917982 7.356336 40 H 5.246396 6.980312 5.143618 6.503338 7.409521 41 H 4.121953 6.103614 4.755102 6.349507 6.833043 42 H 8.668428 10.081235 8.441815 8.729032 9.351971 43 H 9.383992 9.909352 8.008901 7.167752 8.080052 44 H 7.216516 7.276114 5.704536 4.546272 5.136728 45 H 6.096231 8.263346 6.886287 8.514491 9.135025 31 32 33 34 35 31 H 0.000000 32 H 4.462639 0.000000 33 H 4.753425 2.593532 0.000000 34 H 7.784774 6.056154 4.684920 0.000000 35 H 6.812655 10.596660 10.022364 10.335541 0.000000 36 H 6.301870 9.336122 8.445334 8.092111 2.421791 37 H 4.489874 7.934621 6.801992 8.003213 3.835489 38 H 4.134057 6.800299 6.269407 6.514259 4.140086 39 H 3.346555 7.573119 7.311270 9.064308 3.617781 40 H 4.179933 7.297760 7.668286 8.467230 4.399550 41 H 2.435222 5.925850 6.393605 8.121401 5.304916 42 H 5.960071 10.226872 9.757262 11.087983 2.304740 43 H 7.719492 11.023848 9.819562 9.628120 2.710990 44 H 6.121835 8.587222 7.017027 6.893189 4.627517 45 H 4.243688 7.804074 8.612780 10.324122 5.453712 36 37 38 39 40 36 H 0.000000 37 H 3.044381 0.000000 38 H 2.639145 3.043733 0.000000 39 H 3.908759 2.603939 3.070203 0.000000 40 H 4.255783 4.780926 2.681902 3.037692 0.000000 41 H 5.036056 4.426155 2.939829 2.540656 1.785753 42 H 4.031039 3.540767 4.835661 2.671915 4.744638 43 H 2.287845 3.503790 4.699830 4.974503 6.224279 44 H 2.753667 2.329305 3.444703 4.664559 5.910383 45 H 6.093554 5.907229 4.713821 3.419109 2.340623 41 42 43 44 45 41 H 0.000000 42 H 4.974583 0.000000 43 H 6.813464 3.990219 0.000000 44 H 5.918848 5.294573 3.071583 0.000000 45 H 2.330321 4.910454 7.662102 7.607276 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984218 0.420203 0.056281 2 6 0 -1.872325 1.398324 -0.725105 3 6 0 -3.267440 1.421108 -0.111140 4 6 0 -3.820703 -0.009414 0.065516 5 6 0 -2.786751 -0.921169 0.739983 6 6 0 -3.209842 -2.385265 0.768640 7 8 0 0.257592 0.407032 -0.581520 8 8 0 -1.328204 2.709165 -0.673468 9 8 0 -4.125890 2.150012 -0.997809 10 8 0 -4.158223 -0.539536 -1.204933 11 8 0 -1.532981 -0.876795 0.065022 12 8 0 -4.351077 -2.479526 1.618631 13 6 0 4.275597 -0.424739 0.190033 14 6 0 3.356891 -1.641862 0.029876 15 6 0 2.013225 -1.254722 -0.596572 16 6 0 1.373629 -0.093940 0.167815 17 6 0 2.394997 1.050600 0.339879 18 6 0 1.895747 2.188582 1.214900 19 8 0 4.662636 0.028511 -1.081606 20 8 0 3.889099 -2.670428 -0.797991 21 8 0 1.140834 -2.369078 -0.572736 22 8 0 3.601608 0.562504 0.947146 23 8 0 2.797161 3.279431 1.064220 24 1 0 -0.878868 0.779264 1.099152 25 1 0 -1.944147 1.028769 -1.756814 26 1 0 -3.204742 1.926692 0.863369 27 1 0 -4.709866 0.026008 0.717281 28 1 0 -2.664183 -0.575350 1.782423 29 1 0 -2.369136 -2.981461 1.150987 30 1 0 -3.430342 -2.707047 -0.255182 31 1 0 -0.468201 2.655590 -1.120884 32 1 0 -4.881310 2.474283 -0.483123 33 1 0 -4.507181 0.218961 -1.707852 34 1 0 -4.829331 -3.286968 1.382965 35 1 0 5.154152 -0.675955 0.803234 36 1 0 3.156318 -2.023711 1.042580 37 1 0 2.198134 -0.921007 -1.628409 38 1 0 1.033984 -0.458406 1.145589 39 1 0 2.621159 1.456562 -0.654388 40 1 0 1.851846 1.840235 2.259119 41 1 0 0.881512 2.466947 0.897283 42 1 0 5.201245 0.825629 -0.944581 43 1 0 4.640683 -3.078825 -0.342205 44 1 0 1.638713 -3.090822 -0.992322 45 1 0 2.476269 4.004040 1.621500 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3946965 0.1463495 0.1187008 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2294.7542567383 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1297.86261888 A.U. after 8 cycles Convg = 0.3590D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000207780 RMS 0.000021243 Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.30D+00 RLast= 2.35D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00090 0.00253 0.00301 0.00401 0.00505 Eigenvalues --- 0.00554 0.00598 0.00707 0.00978 0.01243 Eigenvalues --- 0.01304 0.01331 0.01334 0.01344 0.01375 Eigenvalues --- 0.01432 0.01588 0.02135 0.02883 0.03031 Eigenvalues --- 0.03174 0.03302 0.04339 0.04399 0.04520 Eigenvalues --- 0.04734 0.04774 0.04796 0.04852 0.04982 Eigenvalues --- 0.05196 0.05401 0.05423 0.05526 0.05706 Eigenvalues --- 0.05735 0.05811 0.06055 0.06121 0.06261 Eigenvalues --- 0.06456 0.06578 0.06635 0.06939 0.07056 Eigenvalues --- 0.07124 0.07314 0.07415 0.07939 0.08032 Eigenvalues --- 0.09003 0.09165 0.10642 0.10915 0.11080 Eigenvalues --- 0.11357 0.11690 0.12512 0.13573 0.13834 Eigenvalues --- 0.14341 0.15629 0.15869 0.15993 0.16002 Eigenvalues --- 0.16012 0.16040 0.16052 0.16125 0.16364 Eigenvalues --- 0.16599 0.17175 0.17544 0.18361 0.18733 Eigenvalues --- 0.19477 0.19761 0.20058 0.20347 0.21159 Eigenvalues --- 0.21998 0.22623 0.25164 0.25837 0.26566 Eigenvalues --- 0.27010 0.27083 0.27503 0.27616 0.27872 Eigenvalues --- 0.28740 0.30865 0.32803 0.34103 0.34168 Eigenvalues --- 0.34257 0.34283 0.34344 0.34372 0.34400 Eigenvalues --- 0.34475 0.34545 0.34599 0.34612 0.34749 Eigenvalues --- 0.35404 0.36704 0.37804 0.38093 0.38471 Eigenvalues --- 0.38622 0.40280 0.40944 0.41205 0.41319 Eigenvalues --- 0.41359 0.41880 0.42060 0.42215 0.43147 Eigenvalues --- 0.48964 0.51059 0.51178 0.51263 0.51301 Eigenvalues --- 0.51338 0.51354 0.51413 0.518551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.384 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.50176 -0.35220 -0.42740 0.07308 0.34370 DIIS coeff's: -0.06971 -0.02761 -0.06112 0.01738 -0.00320 DIIS coeff's: 0.00687 -0.00026 -0.00087 -0.00043 Cosine: 0.963 > 0.500 Length: 1.921 GDIIS step was calculated using 14 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00198178 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90060 -0.00004 -0.00002 0.00002 -0.00001 2.90060 R2 2.63822 -0.00004 0.00003 0.00002 0.00005 2.63827 R3 2.66138 -0.00001 -0.00015 0.00006 -0.00010 2.66128 R4 2.09376 0.00002 0.00002 0.00002 0.00004 2.09380 R5 2.88071 -0.00001 -0.00003 0.00002 -0.00001 2.88070 R6 2.68383 0.00000 -0.00004 0.00003 -0.00001 2.68382 R7 2.07539 0.00000 0.00002 -0.00001 0.00001 2.07540 R8 2.91759 0.00001 -0.00001 0.00005 0.00003 2.91763 R9 2.70859 0.00000 0.00003 -0.00001 0.00002 2.70861 R10 2.07802 0.00000 -0.00002 0.00002 0.00000 2.07803 R11 2.90014 -0.00000 0.00001 -0.00005 -0.00004 2.90010 R12 2.67848 0.00000 -0.00003 0.00003 -0.00000 2.67847 R13 2.08441 0.00000 0.00001 -0.00001 0.00000 2.08442 R14 2.88046 -0.00001 0.00000 -0.00002 -0.00001 2.88044 R15 2.69210 0.00002 0.00015 -0.00002 0.00013 2.69223 R16 2.08838 -0.00000 -0.00001 -0.00000 -0.00001 2.08837 R17 2.69496 0.00001 0.00001 0.00004 0.00005 2.69501 R18 2.07735 0.00000 -0.00002 -0.00000 -0.00002 2.07733 R19 2.07041 -0.00000 -0.00002 -0.00001 -0.00003 2.07038 R20 2.71096 -0.00005 0.00002 0.00003 0.00005 2.71101 R21 1.83474 0.00001 0.00004 -0.00000 0.00004 1.83478 R22 1.83285 -0.00000 -0.00000 0.00001 0.00001 1.83286 R23 1.84189 -0.00001 -0.00003 0.00001 -0.00002 1.84188 R24 1.82848 -0.00000 -0.00001 -0.00001 -0.00002 1.82846 R25 2.89755 0.00001 0.00003 0.00001 0.00004 2.89759 R26 2.65391 0.00001 -0.00000 0.00004 0.00003 2.65394 R27 2.67390 -0.00003 0.00001 -0.00005 -0.00004 2.67386 R28 2.07954 0.00001 -0.00000 0.00002 0.00001 2.07956 R29 2.89551 -0.00002 0.00003 -0.00007 -0.00004 2.89547 R30 2.69016 -0.00000 0.00006 -0.00004 0.00002 2.69018 R31 2.08008 0.00001 -0.00001 0.00003 0.00002 2.08010 R32 2.89121 -0.00001 -0.00016 0.00005 -0.00011 2.89110 R33 2.67476 0.00000 0.00000 0.00001 0.00001 2.67477 R34 2.07891 -0.00000 0.00000 -0.00002 -0.00002 2.07889 R35 2.91702 -0.00005 0.00004 -0.00005 -0.00001 2.91701 R36 2.07374 -0.00000 0.00000 -0.00002 -0.00001 2.07373 R37 2.87208 -0.00001 0.00008 -0.00003 0.00006 2.87214 R38 2.71419 -0.00002 -0.00009 0.00000 -0.00009 2.71409 R39 2.07399 0.00001 0.00003 0.00001 0.00004 2.07403 R40 2.68926 0.00000 -0.00002 0.00002 -0.00001 2.68926 R41 2.08185 0.00000 0.00002 -0.00001 0.00001 2.08185 R42 2.07616 0.00004 0.00006 -0.00003 0.00002 2.07618 R43 1.83632 -0.00000 0.00000 0.00000 0.00000 1.83632 R44 1.83158 -0.00000 0.00000 0.00001 0.00001 1.83159 R45 1.83688 -0.00000 0.00003 -0.00001 0.00002 1.83690 R46 1.83078 -0.00001 -0.00000 -0.00000 -0.00000 1.83078 A1 1.86304 -0.00002 0.00001 0.00010 0.00010 1.86315 A2 1.94397 0.00003 0.00016 0.00005 0.00022 1.94418 A3 1.90462 -0.00001 -0.00016 0.00009 -0.00007 1.90456 A4 1.91850 -0.00000 0.00006 -0.00011 -0.00005 1.91845 A5 1.92675 -0.00000 -0.00013 -0.00005 -0.00018 1.92657 A6 1.90674 -0.00000 0.00005 -0.00008 -0.00002 1.90671 A7 1.91136 -0.00000 -0.00012 -0.00003 -0.00015 1.91121 A8 1.92621 -0.00002 -0.00009 0.00000 -0.00009 1.92612 A9 1.87720 0.00000 0.00017 -0.00004 0.00013 1.87733 A10 1.89884 0.00001 0.00004 0.00005 0.00009 1.89893 A11 1.90026 0.00000 0.00002 -0.00001 0.00001 1.90026 A12 1.94958 0.00001 -0.00002 0.00003 0.00001 1.94958 A13 1.93927 -0.00000 0.00005 -0.00005 -0.00000 1.93927 A14 1.88239 -0.00001 -0.00005 0.00012 0.00008 1.88247 A15 1.88769 0.00000 -0.00006 0.00002 -0.00004 1.88766 A16 1.90429 0.00002 0.00003 0.00003 0.00007 1.90436 A17 1.92307 -0.00001 -0.00002 -0.00001 -0.00003 1.92304 A18 1.92682 -0.00000 0.00005 -0.00012 -0.00007 1.92675 A19 1.93834 -0.00000 -0.00001 0.00008 0.00007 1.93840 A20 1.90638 0.00002 0.00006 0.00007 0.00013 1.90650 A21 1.90363 -0.00000 -0.00012 0.00004 -0.00008 1.90355 A22 1.90938 -0.00001 -0.00003 -0.00002 -0.00005 1.90933 A23 1.87810 -0.00000 0.00012 -0.00017 -0.00005 1.87805 A24 1.92803 -0.00000 -0.00002 0.00000 -0.00002 1.92801 A25 1.97349 0.00000 0.00004 -0.00006 -0.00001 1.97348 A26 1.94573 -0.00000 0.00002 -0.00006 -0.00004 1.94569 A27 1.87902 -0.00000 -0.00003 0.00006 0.00003 1.87905 A28 1.85783 0.00000 0.00005 -0.00001 0.00004 1.85787 A29 1.88980 -0.00000 -0.00002 0.00005 0.00003 1.88983 A30 1.91725 0.00000 -0.00006 0.00001 -0.00005 1.91719 A31 1.87215 -0.00001 0.00002 0.00004 0.00006 1.87222 A32 1.89146 0.00000 0.00005 0.00002 0.00006 1.89153 A33 1.89695 0.00000 0.00004 -0.00006 -0.00002 1.89693 A34 1.94857 0.00001 -0.00005 -0.00003 -0.00007 1.94850 A35 1.95681 0.00000 -0.00005 0.00004 -0.00001 1.95680 A36 1.89616 -0.00000 -0.00000 -0.00002 -0.00002 1.89614 A37 2.04502 -0.00021 -0.00044 -0.00019 -0.00063 2.04439 A38 1.84593 -0.00001 -0.00005 -0.00014 -0.00019 1.84574 A39 1.88413 0.00000 -0.00003 0.00002 -0.00001 1.88412 A40 1.83039 0.00001 0.00004 0.00000 0.00005 1.83044 A41 1.95471 -0.00002 -0.00012 0.00006 -0.00006 1.95465 A42 1.88129 0.00001 -0.00000 0.00006 0.00006 1.88135 A43 1.90364 -0.00001 -0.00007 -0.00000 -0.00007 1.90357 A44 1.90110 0.00000 0.00016 0.00004 0.00020 1.90130 A45 1.93408 -0.00000 -0.00004 -0.00003 -0.00007 1.93401 A46 1.97207 0.00000 -0.00002 -0.00005 -0.00007 1.97200 A47 1.93715 0.00001 -0.00001 0.00003 0.00003 1.93717 A48 1.81461 -0.00000 -0.00003 0.00001 -0.00002 1.81458 A49 1.94719 -0.00001 0.00006 -0.00003 0.00002 1.94721 A50 1.99355 0.00001 -0.00001 -0.00001 -0.00002 1.99353 A51 1.86340 0.00000 0.00006 -0.00000 0.00006 1.86346 A52 1.84693 -0.00001 -0.00002 0.00001 -0.00001 1.84692 A53 1.87969 0.00000 0.00003 -0.00005 -0.00001 1.87968 A54 1.93105 0.00000 -0.00011 0.00007 -0.00004 1.93101 A55 1.93267 -0.00002 -0.00027 -0.00005 -0.00032 1.93235 A56 1.91207 0.00002 0.00007 0.00004 0.00011 1.91218 A57 1.88885 -0.00000 0.00011 -0.00005 0.00006 1.88891 A58 1.90842 0.00000 0.00008 -0.00003 0.00006 1.90848 A59 1.88465 0.00000 0.00008 0.00001 0.00008 1.88473 A60 1.93715 -0.00000 -0.00008 0.00008 0.00000 1.93716 A61 1.90626 0.00006 0.00016 -0.00005 0.00011 1.90636 A62 1.89025 -0.00008 -0.00023 0.00022 -0.00001 1.89024 A63 1.91836 -0.00001 -0.00005 -0.00002 -0.00007 1.91829 A64 1.91945 0.00002 0.00005 -0.00012 -0.00007 1.91938 A65 1.89923 -0.00001 -0.00002 -0.00005 -0.00007 1.89916 A66 1.93021 0.00002 0.00009 0.00002 0.00011 1.93032 A67 1.98449 -0.00004 -0.00006 0.00012 0.00006 1.98455 A68 1.92945 -0.00001 0.00010 -0.00013 -0.00003 1.92943 A69 1.88560 0.00001 -0.00014 0.00002 -0.00012 1.88548 A70 1.86188 0.00005 0.00017 0.00000 0.00017 1.86205 A71 1.88842 -0.00001 -0.00003 -0.00004 -0.00008 1.88834 A72 1.91306 0.00000 -0.00003 0.00003 -0.00000 1.91305 A73 1.88064 -0.00001 -0.00007 -0.00001 -0.00008 1.88056 A74 1.89869 0.00000 -0.00006 0.00010 0.00004 1.89873 A75 1.90341 -0.00002 0.00003 -0.00003 0.00000 1.90341 A76 1.94763 0.00000 0.00003 -0.00003 0.00000 1.94763 A77 1.93898 0.00001 -0.00009 0.00001 -0.00008 1.93890 A78 1.89373 0.00002 0.00015 -0.00003 0.00012 1.89385 A79 1.86483 -0.00000 -0.00001 -0.00002 -0.00003 1.86480 A80 1.89745 0.00000 -0.00004 0.00005 0.00001 1.89746 A81 1.83549 0.00000 -0.00007 0.00007 -0.00000 1.83548 A82 1.99438 0.00000 -0.00001 -0.00001 -0.00003 1.99436 A83 1.87823 0.00000 0.00001 -0.00002 -0.00002 1.87821 D1 3.10390 0.00001 0.00027 -0.00010 0.00017 3.10407 D2 -1.08934 0.00000 0.00019 -0.00005 0.00014 -1.08920 D3 1.04140 0.00001 0.00021 -0.00004 0.00017 1.04157 D4 1.00960 0.00000 0.00010 -0.00006 0.00005 1.00964 D5 3.09954 -0.00000 0.00002 -0.00001 0.00001 3.09955 D6 -1.05290 0.00000 0.00004 0.00000 0.00004 -1.05286 D7 -1.09695 -0.00001 0.00004 -0.00005 -0.00002 -1.09697 D8 0.99300 -0.00001 -0.00005 -0.00001 -0.00005 0.99294 D9 3.12374 -0.00001 -0.00002 0.00000 -0.00002 3.12372 D10 2.81538 -0.00007 -0.00190 0.00012 -0.00178 2.81360 D11 -1.35718 -0.00005 -0.00166 0.00018 -0.00149 -1.35867 D12 0.74745 -0.00005 -0.00164 -0.00002 -0.00167 0.74578 D13 -1.10895 0.00000 -0.00004 0.00007 0.00003 -1.10893 D14 3.11303 0.00001 -0.00019 -0.00001 -0.00020 3.11282 D15 0.99635 0.00001 -0.00010 0.00017 0.00007 0.99642 D16 -0.87793 0.00001 0.00001 0.00000 0.00001 -0.87792 D17 -2.96427 -0.00001 -0.00003 -0.00009 -0.00012 -2.96439 D18 1.23488 -0.00000 -0.00003 -0.00003 -0.00005 1.23483 D19 -2.98458 0.00003 0.00017 -0.00002 0.00015 -2.98443 D20 1.21226 0.00002 0.00013 -0.00010 0.00002 1.21228 D21 -0.87177 0.00002 0.00013 -0.00004 0.00009 -0.87168 D22 1.17016 0.00001 0.00016 -0.00007 0.00008 1.17024 D23 -0.91618 -0.00001 0.00012 -0.00016 -0.00004 -0.91623 D24 -3.00022 -0.00000 0.00013 -0.00010 0.00002 -3.00019 D25 1.10204 -0.00002 -0.00156 -0.00051 -0.00207 1.09997 D26 -3.08366 -0.00003 -0.00174 -0.00051 -0.00225 -3.08591 D27 -0.98547 -0.00001 -0.00170 -0.00048 -0.00218 -0.98764 D28 0.84492 0.00001 0.00002 0.00009 0.00012 0.84504 D29 -1.26250 0.00000 0.00003 0.00002 0.00006 -1.26244 D30 2.91189 -0.00000 0.00009 -0.00005 0.00005 2.91194 D31 2.91815 0.00001 0.00001 0.00024 0.00025 2.91840 D32 0.81073 0.00000 0.00002 0.00017 0.00019 0.81092 D33 -1.29807 -0.00000 0.00009 0.00010 0.00018 -1.29788 D34 -1.24697 0.00001 0.00008 0.00010 0.00018 -1.24679 D35 2.92880 0.00001 0.00009 0.00003 0.00012 2.92892 D36 0.82000 0.00000 0.00015 -0.00004 0.00011 0.82012 D37 -2.75020 -0.00000 -0.00014 -0.00029 -0.00043 -2.75063 D38 1.42461 -0.00001 -0.00019 -0.00032 -0.00051 1.42409 D39 -0.69118 -0.00001 -0.00022 -0.00025 -0.00047 -0.69165 D40 -3.00675 -0.00001 -0.00007 0.00007 -0.00001 -3.00676 D41 -0.91427 -0.00001 0.00004 -0.00003 0.00001 -0.91427 D42 1.18968 -0.00001 -0.00005 -0.00001 -0.00006 1.18962 D43 -0.90111 0.00000 -0.00003 0.00019 0.00016 -0.90095 D44 1.19137 0.00001 0.00008 0.00010 0.00017 1.19155 D45 -2.98786 0.00001 -0.00001 0.00011 0.00011 -2.98775 D46 1.19411 -0.00000 -0.00000 0.00008 0.00008 1.19419 D47 -2.99659 0.00000 0.00011 -0.00002 0.00009 -2.99650 D48 -0.89265 -0.00000 0.00002 0.00000 0.00003 -0.89262 D49 -0.63201 -0.00001 -0.00033 -0.00004 -0.00037 -0.63238 D50 -2.75702 -0.00001 -0.00033 -0.00017 -0.00050 -2.75752 D51 1.46183 -0.00000 -0.00045 0.00005 -0.00040 1.46143 D52 -1.15575 0.00000 0.00055 -0.00020 0.00035 -1.15540 D53 3.02117 0.00000 0.00057 -0.00020 0.00037 3.02154 D54 0.96346 0.00000 0.00053 -0.00016 0.00037 0.96383 D55 2.98528 0.00001 0.00047 -0.00009 0.00038 2.98566 D56 0.87902 0.00000 0.00048 -0.00009 0.00040 0.87942 D57 -1.17869 0.00000 0.00044 -0.00004 0.00040 -1.17829 D58 0.92480 0.00000 0.00052 -0.00012 0.00040 0.92520 D59 -1.18147 -0.00000 0.00054 -0.00012 0.00042 -1.18105 D60 3.04401 -0.00000 0.00050 -0.00008 0.00042 3.04443 D61 1.05640 -0.00001 -0.00009 -0.00009 -0.00017 1.05622 D62 -3.06727 -0.00001 0.00001 -0.00020 -0.00019 -3.06746 D63 -1.02498 -0.00001 -0.00002 -0.00014 -0.00016 -1.02513 D64 2.75883 -0.00001 -0.00227 -0.00168 -0.00395 2.75489 D65 -1.45466 -0.00001 -0.00222 -0.00165 -0.00387 -1.45853 D66 0.67768 -0.00001 -0.00230 -0.00166 -0.00396 0.67372 D67 2.14590 0.00002 0.00079 0.00074 0.00152 2.14742 D68 -2.04704 0.00003 0.00081 0.00069 0.00150 -2.04554 D69 0.06344 -0.00001 0.00074 0.00084 0.00159 0.06502 D70 -1.18572 0.00000 -0.00007 -0.00009 -0.00016 -1.18588 D71 0.90784 -0.00000 -0.00007 -0.00010 -0.00018 0.90766 D72 3.04815 0.00000 -0.00018 -0.00001 -0.00019 3.04796 D73 0.97394 0.00000 -0.00003 -0.00013 -0.00016 0.97379 D74 3.06750 -0.00000 -0.00003 -0.00014 -0.00017 3.06733 D75 -1.07537 0.00000 -0.00014 -0.00005 -0.00019 -1.07556 D76 2.95992 0.00000 0.00001 -0.00011 -0.00010 2.95981 D77 -1.22971 -0.00001 0.00001 -0.00012 -0.00012 -1.22983 D78 0.91060 0.00000 -0.00010 -0.00004 -0.00014 0.91046 D79 3.08850 -0.00000 -0.00011 -0.00022 -0.00033 3.08818 D80 0.97150 -0.00000 -0.00026 -0.00024 -0.00049 0.97101 D81 -1.05898 -0.00001 -0.00020 -0.00024 -0.00044 -1.05942 D82 -1.07391 0.00000 0.00048 0.00004 0.00052 -1.07340 D83 1.04453 -0.00000 0.00049 0.00003 0.00053 1.04506 D84 -3.13670 0.00000 0.00046 0.00005 0.00051 -3.13619 D85 -0.90961 0.00000 -0.00025 -0.00007 -0.00033 -0.90994 D86 -3.01595 0.00000 -0.00023 -0.00004 -0.00027 -3.01622 D87 1.15293 -0.00001 -0.00025 -0.00013 -0.00037 1.15255 D88 -3.08755 0.00000 -0.00025 -0.00006 -0.00031 -3.08786 D89 1.08929 0.00000 -0.00023 -0.00002 -0.00025 1.08904 D90 -1.02502 -0.00001 -0.00025 -0.00011 -0.00035 -1.02537 D91 1.12985 0.00000 -0.00013 -0.00012 -0.00025 1.12960 D92 -0.97649 0.00000 -0.00011 -0.00008 -0.00019 -0.97668 D93 -3.09080 -0.00001 -0.00012 -0.00017 -0.00030 -3.09110 D94 1.20257 -0.00001 -0.00078 -0.00100 -0.00178 1.20079 D95 -2.93175 -0.00002 -0.00074 -0.00104 -0.00178 -2.93353 D96 -0.90045 -0.00002 -0.00077 -0.00105 -0.00182 -0.90227 D97 2.95305 -0.00004 0.00021 0.00052 0.00074 2.95378 D98 0.88091 0.00002 0.00036 0.00036 0.00072 0.88163 D99 -1.23587 -0.00001 0.00023 0.00044 0.00067 -1.23519 D100 -1.22163 -0.00002 0.00018 0.00052 0.00071 -1.22092 D101 2.98942 0.00003 0.00033 0.00036 0.00069 2.99011 D102 0.87264 -0.00000 0.00020 0.00044 0.00064 0.87329 D103 0.88795 -0.00003 0.00019 0.00061 0.00080 0.88875 D104 -1.18419 0.00003 0.00033 0.00044 0.00078 -1.18341 D105 2.98222 -0.00000 0.00020 0.00053 0.00073 2.98296 D106 -0.92435 0.00000 0.00103 0.00025 0.00128 -0.92307 D107 -3.04535 0.00001 0.00127 0.00030 0.00156 -3.04379 D108 1.16051 0.00001 0.00117 0.00026 0.00142 1.16193 D109 1.16578 -0.00007 -0.00056 -0.00038 -0.00094 1.16484 D110 -3.02381 -0.00005 -0.00031 -0.00039 -0.00070 -3.02451 D111 -0.93055 -0.00004 -0.00038 -0.00041 -0.00079 -0.93134 D112 -3.03546 -0.00004 -0.00047 -0.00038 -0.00085 -3.03631 D113 -0.94186 -0.00001 -0.00022 -0.00039 -0.00061 -0.94248 D114 1.15140 -0.00001 -0.00029 -0.00041 -0.00071 1.15070 D115 -0.93734 -0.00002 -0.00041 -0.00051 -0.00092 -0.93825 D116 1.15626 0.00000 -0.00016 -0.00052 -0.00068 1.15558 D117 -3.03366 0.00001 -0.00023 -0.00055 -0.00077 -3.03444 D118 -2.93276 0.00001 -0.00036 -0.00011 -0.00047 -2.93323 D119 1.23625 0.00001 -0.00033 -0.00012 -0.00045 1.23580 D120 -0.82628 -0.00000 -0.00049 -0.00013 -0.00062 -0.82690 D121 1.21900 0.00001 -0.00057 -0.00002 -0.00059 1.21841 D122 -0.89518 0.00001 -0.00054 -0.00003 -0.00057 -0.89575 D123 -2.95771 -0.00000 -0.00070 -0.00004 -0.00074 -2.95845 D124 -0.83803 -0.00001 -0.00060 -0.00003 -0.00064 -0.83866 D125 -2.95220 -0.00001 -0.00057 -0.00004 -0.00061 -2.95281 D126 1.26845 -0.00002 -0.00073 -0.00005 -0.00078 1.26767 D127 1.07501 -0.00001 -0.00038 0.00021 -0.00017 1.07485 D128 -3.04242 -0.00003 -0.00028 0.00028 -0.00000 -3.04242 D129 -1.00168 -0.00002 -0.00025 0.00025 -0.00000 -1.00168 D130 3.13991 -0.00001 0.00009 -0.00034 -0.00025 3.13966 D131 -1.05997 -0.00001 -0.00000 -0.00025 -0.00025 -1.06022 D132 1.05590 0.00002 0.00015 -0.00030 -0.00015 1.05575 Item Value Threshold Converged? Maximum Force 0.000208 0.002500 YES RMS Force 0.000021 0.001667 YES Maximum Displacement 0.008429 0.010000 YES RMS Displacement 0.001982 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5349 -DE/DX = 0.0 ! ! R2 R(1,7) 1.3961 -DE/DX = 0.0 ! ! R3 R(1,11) 1.4083 -DE/DX = 0.0 ! ! R4 R(1,24) 1.108 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5244 -DE/DX = 0.0 ! ! R6 R(2,8) 1.4202 -DE/DX = 0.0 ! ! R7 R(2,25) 1.0982 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5439 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4333 -DE/DX = 0.0 ! ! R10 R(3,26) 1.0996 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5347 -DE/DX = 0.0 ! ! R12 R(4,10) 1.4174 -DE/DX = 0.0 ! ! R13 R(4,27) 1.103 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5243 -DE/DX = 0.0 ! ! R15 R(5,11) 1.4246 -DE/DX = 0.0 ! ! R16 R(5,28) 1.1051 -DE/DX = 0.0 ! ! R17 R(6,12) 1.4261 -DE/DX = 0.0 ! ! R18 R(6,29) 1.0993 -DE/DX = 0.0 ! ! R19 R(6,30) 1.0956 -DE/DX = 0.0 ! ! R20 R(7,16) 1.4346 -DE/DX = -0.0001 ! ! R21 R(8,31) 0.9709 -DE/DX = 0.0 ! ! R22 R(9,32) 0.9699 -DE/DX = 0.0 ! ! R23 R(10,33) 0.9747 -DE/DX = 0.0 ! ! R24 R(12,34) 0.9676 -DE/DX = 0.0 ! ! R25 R(13,14) 1.5333 -DE/DX = 0.0 ! ! R26 R(13,19) 1.4044 -DE/DX = 0.0 ! ! R27 R(13,22) 1.415 -DE/DX = 0.0 ! ! R28 R(13,35) 1.1004 -DE/DX = 0.0 ! ! R29 R(14,15) 1.5322 -DE/DX = 0.0 ! ! R30 R(14,20) 1.4236 -DE/DX = 0.0 ! ! R31 R(14,36) 1.1007 -DE/DX = 0.0 ! ! R32 R(15,16) 1.53 -DE/DX = 0.0 ! ! R33 R(15,21) 1.4154 -DE/DX = 0.0 ! ! R34 R(15,37) 1.1001 -DE/DX = 0.0 ! ! R35 R(16,17) 1.5436 -DE/DX = 0.0 ! ! R36 R(16,38) 1.0974 -DE/DX = 0.0 ! ! R37 R(17,18) 1.5198 -DE/DX = 0.0 ! ! R38 R(17,22) 1.4363 -DE/DX = 0.0 ! ! R39 R(17,39) 1.0975 -DE/DX = 0.0 ! ! R40 R(18,23) 1.4231 -DE/DX = 0.0 ! ! R41 R(18,40) 1.1017 -DE/DX = 0.0 ! ! R42 R(18,41) 1.0987 -DE/DX = 0.0 ! ! R43 R(19,42) 0.9717 -DE/DX = 0.0 ! ! R44 R(20,43) 0.9692 -DE/DX = 0.0 ! ! R45 R(21,44) 0.972 -DE/DX = 0.0 ! ! R46 R(23,45) 0.9688 -DE/DX = 0.0 ! ! A1 A(2,1,7) 106.7444 -DE/DX = 0.0 ! ! A2 A(2,1,11) 111.381 -DE/DX = 0.0 ! ! A3 A(2,1,24) 109.1269 -DE/DX = 0.0 ! ! A4 A(7,1,11) 109.922 -DE/DX = 0.0 ! ! A5 A(7,1,24) 110.3949 -DE/DX = 0.0 ! ! A6 A(11,1,24) 109.248 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.5127 -DE/DX = 0.0 ! ! A8 A(1,2,8) 110.3637 -DE/DX = 0.0 ! ! A9 A(1,2,25) 107.5559 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.7954 -DE/DX = 0.0 ! ! A11 A(3,2,25) 108.8767 -DE/DX = 0.0 ! ! A12 A(8,2,25) 111.7026 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.1119 -DE/DX = 0.0 ! ! A14 A(2,3,9) 107.853 -DE/DX = 0.0 ! ! A15 A(2,3,26) 108.1567 -DE/DX = 0.0 ! ! A16 A(4,3,9) 109.1078 -DE/DX = 0.0 ! ! A17 A(4,3,26) 110.1838 -DE/DX = 0.0 ! ! A18 A(9,3,26) 110.3988 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.0584 -DE/DX = 0.0 ! ! A20 A(3,4,10) 109.2273 -DE/DX = 0.0 ! ! A21 A(3,4,27) 109.0701 -DE/DX = 0.0 ! ! A22 A(5,4,10) 109.3995 -DE/DX = 0.0 ! ! A23 A(5,4,27) 107.6072 -DE/DX = 0.0 ! ! A24 A(10,4,27) 110.4681 -DE/DX = 0.0 ! ! A25 A(4,5,6) 113.0729 -DE/DX = 0.0 ! ! A26 A(4,5,11) 111.4819 -DE/DX = 0.0 ! ! A27 A(4,5,28) 107.6601 -DE/DX = 0.0 ! ! A28 A(6,5,11) 106.446 -DE/DX = 0.0 ! ! A29 A(6,5,28) 108.2776 -DE/DX = 0.0 ! ! A30 A(11,5,28) 109.8501 -DE/DX = 0.0 ! ! A31 A(5,6,12) 107.2665 -DE/DX = 0.0 ! ! A32 A(5,6,29) 108.3728 -DE/DX = 0.0 ! ! A33 A(5,6,30) 108.6871 -DE/DX = 0.0 ! ! A34 A(12,6,29) 111.645 -DE/DX = 0.0 ! ! A35 A(12,6,30) 112.1169 -DE/DX = 0.0 ! ! A36 A(29,6,30) 108.6418 -DE/DX = 0.0 ! ! A37 A(1,7,16) 117.1712 -DE/DX = -0.0002 ! ! A38 A(2,8,31) 105.764 -DE/DX = 0.0 ! ! A39 A(3,9,32) 107.9526 -DE/DX = 0.0 ! ! A40 A(4,10,33) 104.8736 -DE/DX = 0.0 ! ! A41 A(1,11,5) 111.9967 -DE/DX = 0.0 ! ! A42 A(6,12,34) 107.7901 -DE/DX = 0.0 ! ! A43 A(14,13,19) 109.0706 -DE/DX = 0.0 ! ! A44 A(14,13,22) 108.9248 -DE/DX = 0.0 ! ! A45 A(14,13,35) 110.8145 -DE/DX = 0.0 ! ! A46 A(19,13,22) 112.9912 -DE/DX = 0.0 ! ! A47 A(19,13,35) 110.9904 -DE/DX = 0.0 ! ! A48 A(22,13,35) 103.9693 -DE/DX = 0.0 ! ! A49 A(13,14,15) 111.5657 -DE/DX = 0.0 ! ! A50 A(13,14,20) 114.2219 -DE/DX = 0.0 ! ! A51 A(13,14,36) 106.765 -DE/DX = 0.0 ! ! A52 A(15,14,20) 105.8214 -DE/DX = 0.0 ! ! A53 A(15,14,36) 107.6984 -DE/DX = 0.0 ! ! A54 A(20,14,36) 110.641 -DE/DX = 0.0 ! ! A55 A(14,15,16) 110.734 -DE/DX = 0.0 ! ! A56 A(14,15,21) 109.5535 -DE/DX = 0.0 ! ! A57 A(14,15,37) 108.2232 -DE/DX = 0.0 ! ! A58 A(16,15,21) 109.3444 -DE/DX = 0.0 ! ! A59 A(16,15,37) 107.9822 -DE/DX = 0.0 ! ! A60 A(21,15,37) 110.9907 -DE/DX = 0.0 ! ! A61 A(7,16,15) 109.2204 -DE/DX = 0.0001 ! ! A62 A(7,16,17) 108.3032 -DE/DX = -0.0001 ! ! A63 A(7,16,38) 109.914 -DE/DX = 0.0 ! ! A64 A(15,16,17) 109.9762 -DE/DX = 0.0 ! ! A65 A(15,16,38) 108.8181 -DE/DX = 0.0 ! ! A66 A(17,16,38) 110.5932 -DE/DX = 0.0 ! ! A67 A(16,17,18) 113.7031 -DE/DX = 0.0 ! ! A68 A(16,17,22) 110.5496 -DE/DX = 0.0 ! ! A69 A(16,17,39) 108.0369 -DE/DX = 0.0 ! ! A70 A(18,17,22) 106.6777 -DE/DX = 0.0 ! ! A71 A(18,17,39) 108.1983 -DE/DX = 0.0 ! ! A72 A(22,17,39) 109.61 -DE/DX = 0.0 ! ! A73 A(17,18,23) 107.7528 -DE/DX = 0.0 ! ! A74 A(17,18,40) 108.7867 -DE/DX = 0.0 ! ! A75 A(17,18,41) 109.0574 -DE/DX = 0.0 ! ! A76 A(23,18,40) 111.5911 -DE/DX = 0.0 ! ! A77 A(23,18,41) 111.0953 -DE/DX = 0.0 ! ! A78 A(40,18,41) 108.5027 -DE/DX = 0.0 ! ! A79 A(13,19,42) 106.8469 -DE/DX = 0.0 ! ! A80 A(14,20,43) 108.7158 -DE/DX = 0.0 ! ! A81 A(15,21,44) 105.1656 -DE/DX = 0.0 ! ! A82 A(13,22,17) 114.2698 -DE/DX = 0.0 ! ! A83 A(18,23,45) 107.6144 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 177.8402 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) -62.4147 -DE/DX = 0.0 ! ! D3 D(7,1,2,25) 59.6677 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) 57.8457 -DE/DX = 0.0 ! ! D5 D(11,1,2,8) 177.5908 -DE/DX = 0.0 ! ! D6 D(11,1,2,25) -60.3268 -DE/DX = 0.0 ! ! D7 D(24,1,2,3) -62.8506 -DE/DX = 0.0 ! ! D8 D(24,1,2,8) 56.8945 -DE/DX = 0.0 ! ! D9 D(24,1,2,25) 178.9769 -DE/DX = 0.0 ! ! D10 D(2,1,7,16) 161.3097 -DE/DX = -0.0001 ! ! D11 D(11,1,7,16) -77.7608 -DE/DX = 0.0 ! ! D12 D(24,1,7,16) 42.8258 -DE/DX = 0.0 ! ! D13 D(2,1,11,5) -63.5384 -DE/DX = 0.0 ! ! D14 D(7,1,11,5) 178.3633 -DE/DX = 0.0 ! ! D15 D(24,1,11,5) 57.0868 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -50.3014 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -169.8401 -DE/DX = 0.0 ! ! D18 D(1,2,3,26) 70.7536 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -171.004 -DE/DX = 0.0 ! ! D20 D(8,2,3,9) 69.4574 -DE/DX = 0.0 ! ! D21 D(8,2,3,26) -49.949 -DE/DX = 0.0 ! ! D22 D(25,2,3,4) 67.0452 -DE/DX = 0.0 ! ! D23 D(25,2,3,9) -52.4935 -DE/DX = 0.0 ! ! D24 D(25,2,3,26) -171.8998 -DE/DX = 0.0 ! ! D25 D(1,2,8,31) 63.142 -DE/DX = 0.0 ! ! D26 D(3,2,8,31) -176.6807 -DE/DX = 0.0 ! ! D27 D(25,2,8,31) -56.4631 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 48.4104 -DE/DX = 0.0 ! ! D29 D(2,3,4,10) -72.3359 -DE/DX = 0.0 ! ! D30 D(2,3,4,27) 166.8391 -DE/DX = 0.0 ! ! D31 D(9,3,4,5) 167.1975 -DE/DX = 0.0 ! ! D32 D(9,3,4,10) 46.4512 -DE/DX = 0.0 ! ! D33 D(9,3,4,27) -74.3737 -DE/DX = 0.0 ! ! D34 D(26,3,4,5) -71.446 -DE/DX = 0.0 ! ! D35 D(26,3,4,10) 167.8077 -DE/DX = 0.0 ! ! D36 D(26,3,4,27) 46.9827 -DE/DX = 0.0 ! ! D37 D(2,3,9,32) -157.5751 -DE/DX = 0.0 ! ! D38 D(4,3,9,32) 81.6239 -DE/DX = 0.0 ! ! D39 D(26,3,9,32) -39.6018 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) -172.2743 -DE/DX = 0.0 ! ! D41 D(3,4,5,11) -52.3839 -DE/DX = 0.0 ! ! D42 D(3,4,5,28) 68.1635 -DE/DX = 0.0 ! ! D43 D(10,4,5,6) -51.6296 -DE/DX = 0.0 ! ! D44 D(10,4,5,11) 68.2607 -DE/DX = 0.0 ! ! D45 D(10,4,5,28) -171.1919 -DE/DX = 0.0 ! ! D46 D(27,4,5,6) 68.4175 -DE/DX = 0.0 ! ! D47 D(27,4,5,11) -171.6922 -DE/DX = 0.0 ! ! D48 D(27,4,5,28) -51.1448 -DE/DX = 0.0 ! ! D49 D(3,4,10,33) -36.2115 -DE/DX = 0.0 ! ! D50 D(5,4,10,33) -157.9654 -DE/DX = 0.0 ! ! D51 D(27,4,10,33) 83.7569 -DE/DX = 0.0 ! ! D52 D(4,5,6,12) -66.2197 -DE/DX = 0.0 ! ! D53 D(4,5,6,29) 173.1003 -DE/DX = 0.0 ! ! D54 D(4,5,6,30) 55.2023 -DE/DX = 0.0 ! ! D55 D(11,5,6,12) 171.0441 -DE/DX = 0.0 ! ! D56 D(11,5,6,29) 50.3641 -DE/DX = 0.0 ! ! D57 D(11,5,6,30) -67.5339 -DE/DX = 0.0 ! ! D58 D(28,5,6,12) 52.9869 -DE/DX = 0.0 ! ! D59 D(28,5,6,29) -67.6931 -DE/DX = 0.0 ! ! D60 D(28,5,6,30) 174.4089 -DE/DX = 0.0 ! ! D61 D(4,5,11,1) 60.5272 -DE/DX = 0.0 ! ! D62 D(6,5,11,1) -175.7418 -DE/DX = 0.0 ! ! D63 D(28,5,11,1) -58.7269 -DE/DX = 0.0 ! ! D64 D(5,6,12,34) 158.0695 -DE/DX = 0.0 ! ! D65 D(29,6,12,34) -83.3457 -DE/DX = 0.0 ! ! D66 D(30,6,12,34) 38.8282 -DE/DX = 0.0 ! ! D67 D(1,7,16,15) 122.951 -DE/DX = 0.0 ! ! D68 D(1,7,16,17) -117.287 -DE/DX = 0.0 ! ! D69 D(1,7,16,38) 3.6347 -DE/DX = 0.0 ! ! D70 D(19,13,14,15) -67.9366 -DE/DX = 0.0 ! ! D71 D(19,13,14,20) 52.0152 -DE/DX = 0.0 ! ! D72 D(19,13,14,36) 174.6462 -DE/DX = 0.0 ! ! D73 D(22,13,14,15) 55.8028 -DE/DX = 0.0 ! ! D74 D(22,13,14,20) 175.7546 -DE/DX = 0.0 ! ! D75 D(22,13,14,36) -61.6144 -DE/DX = 0.0 ! ! D76 D(35,13,14,15) 169.5908 -DE/DX = 0.0 ! ! D77 D(35,13,14,20) -70.4575 -DE/DX = 0.0 ! ! D78 D(35,13,14,36) 52.1735 -DE/DX = 0.0 ! ! D79 D(14,13,19,42) 176.9583 -DE/DX = 0.0 ! ! D80 D(22,13,19,42) 55.6627 -DE/DX = 0.0 ! ! D81 D(35,13,19,42) -60.6749 -DE/DX = 0.0 ! ! D82 D(14,13,22,17) -61.5306 -DE/DX = 0.0 ! ! D83 D(19,13,22,17) 59.8473 -DE/DX = 0.0 ! ! D84 D(35,13,22,17) -179.7199 -DE/DX = 0.0 ! ! D85 D(13,14,15,16) -52.1169 -DE/DX = 0.0 ! ! D86 D(13,14,15,21) -172.8013 -DE/DX = 0.0 ! ! D87 D(13,14,15,37) 66.0578 -DE/DX = 0.0 ! ! D88 D(20,14,15,16) -176.9037 -DE/DX = 0.0 ! ! D89 D(20,14,15,21) 62.4118 -DE/DX = 0.0 ! ! D90 D(20,14,15,37) -58.7291 -DE/DX = 0.0 ! ! D91 D(36,14,15,16) 64.7355 -DE/DX = 0.0 ! ! D92 D(36,14,15,21) -55.9489 -DE/DX = 0.0 ! ! D93 D(36,14,15,37) -177.0898 -DE/DX = 0.0 ! ! D94 D(13,14,20,43) 68.9023 -DE/DX = 0.0 ! ! D95 D(15,14,20,43) -167.9769 -DE/DX = 0.0 ! ! D96 D(36,14,20,43) -51.5921 -DE/DX = 0.0 ! ! D97 D(14,15,16,7) 169.1972 -DE/DX = 0.0 ! ! D98 D(14,15,16,17) 50.4723 -DE/DX = 0.0 ! ! D99 D(14,15,16,38) -70.8099 -DE/DX = 0.0 ! ! D100 D(21,15,16,7) -69.9943 -DE/DX = 0.0 ! ! D101 D(21,15,16,17) 171.2809 -DE/DX = 0.0 ! ! D102 D(21,15,16,38) 49.9987 -DE/DX = 0.0 ! ! D103 D(37,15,16,7) 50.8759 -DE/DX = 0.0 ! ! D104 D(37,15,16,17) -67.8489 -DE/DX = 0.0 ! ! D105 D(37,15,16,38) 170.8688 -DE/DX = 0.0 ! ! D106 D(14,15,21,44) -52.9614 -DE/DX = 0.0 ! ! D107 D(16,15,21,44) -174.4859 -DE/DX = 0.0 ! ! D108 D(37,15,21,44) 66.4921 -DE/DX = 0.0 ! ! D109 D(7,16,17,18) 66.7943 -DE/DX = -0.0001 ! ! D110 D(7,16,17,22) -173.2514 -DE/DX = 0.0 ! ! D111 D(7,16,17,39) -53.3163 -DE/DX = 0.0 ! ! D112 D(15,16,17,18) -173.919 -DE/DX = 0.0 ! ! D113 D(15,16,17,22) -53.9647 -DE/DX = 0.0 ! ! D114 D(15,16,17,39) 65.9704 -DE/DX = 0.0 ! ! D115 D(38,16,17,18) -53.7055 -DE/DX = 0.0 ! ! D116 D(38,16,17,22) 66.2488 -DE/DX = 0.0 ! ! D117 D(38,16,17,39) -173.8161 -DE/DX = 0.0 ! ! D118 D(16,17,18,23) -168.0348 -DE/DX = 0.0 ! ! D119 D(16,17,18,40) 70.832 -DE/DX = 0.0 ! ! D120 D(16,17,18,41) -47.3424 -DE/DX = 0.0 ! ! D121 D(22,17,18,23) 69.8433 -DE/DX = 0.0 ! ! D122 D(22,17,18,40) -51.2899 -DE/DX = 0.0 ! ! D123 D(22,17,18,41) -169.4643 -DE/DX = 0.0 ! ! D124 D(39,17,18,23) -48.0154 -DE/DX = 0.0 ! ! D125 D(39,17,18,40) -169.1486 -DE/DX = 0.0 ! ! D126 D(39,17,18,41) 72.6771 -DE/DX = 0.0 ! ! D127 D(16,17,22,13) 61.5936 -DE/DX = 0.0 ! ! D128 D(18,17,22,13) -174.3177 -DE/DX = 0.0 ! ! D129 D(39,17,22,13) -57.3921 -DE/DX = 0.0 ! ! D130 D(17,18,23,45) 179.9037 -DE/DX = 0.0 ! ! D131 D(40,18,23,45) -60.7317 -DE/DX = 0.0 ! ! D132 D(41,18,23,45) 60.4989 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534933 0.000000 3 C 2.498589 1.524407 0.000000 4 C 2.868851 2.530413 1.543924 0.000000 5 C 2.348585 2.891835 2.538058 1.534686 0.000000 6 C 3.651234 4.282029 3.907148 2.551901 1.524272 7 O 1.396086 2.353683 3.698034 4.150250 3.574704 8 O 2.426975 1.420224 2.394982 3.761558 4.159871 9 O 3.738107 2.391225 1.433324 2.426297 3.774303 10 O 3.547685 3.034941 2.415368 1.417388 2.410245 11 O 1.408340 2.432206 2.884397 2.446636 1.424598 12 O 4.710107 5.164788 4.402423 2.965622 2.376471 13 C 5.328927 6.477498 7.771439 8.107902 7.101101 14 C 4.806041 6.095689 7.299550 7.360979 6.226394 15 C 3.495175 4.706662 5.939792 6.001989 4.993736 16 C 2.415828 3.682441 4.890062 5.196027 4.280239 17 C 3.449191 4.411932 5.692441 6.311406 5.558639 18 C 3.572641 4.311206 5.385713 6.231379 5.641089 19 O 5.773662 6.686494 8.109700 8.560630 7.727447 20 O 5.833609 7.053656 8.272151 8.201689 7.070519 21 O 3.562526 4.826558 5.831935 5.531025 4.386980 22 O 4.673722 5.784372 7.002927 7.496337 6.561655 23 O 4.846643 5.342691 6.450909 7.457214 6.995016 24 H 1.107972 2.167512 2.753551 3.216335 2.580792 25 H 2.139891 1.098249 2.147854 2.814280 3.278145 26 H 2.802076 2.139570 1.099643 2.182770 2.881016 27 H 3.804309 3.466320 2.170986 1.103024 2.143836 28 H 2.606333 3.287876 2.816974 2.146064 1.105122 29 H 3.832453 4.790518 4.667176 3.481143 2.141992 30 H 3.982490 4.416143 4.133879 2.744532 2.143344 31 H 2.578555 1.925856 3.221687 4.443992 4.650989 32 H 4.438190 3.204720 1.962683 2.755838 4.172800 33 H 3.945116 3.049452 2.351937 1.915266 3.201824 34 H 5.503463 5.927884 5.180525 3.673603 3.191013 35 H 6.280054 7.483971 8.726795 9.029758 7.944939 36 H 4.908109 6.334215 7.379872 7.327405 6.052043 37 H 3.842446 4.771152 6.136783 6.318765 5.518910 38 H 2.455949 3.923465 4.859443 4.993610 3.869972 39 H 3.818093 4.494418 5.913711 6.645671 6.069873 40 H 3.861637 4.792737 5.656932 6.356958 5.608004 41 H 2.894373 3.370121 4.395964 5.379129 4.996021 42 H 6.279016 7.100108 8.530407 9.116641 8.348481 43 H 6.636377 7.912696 9.101714 9.010138 7.809826 44 H 4.506288 5.705368 6.723417 6.357620 5.224271 45 H 5.221951 5.586285 6.531751 7.627632 7.261827 6 7 8 9 10 6 C 0.000000 7 O 4.652199 0.000000 8 O 5.619026 2.796966 0.000000 9 O 4.952597 4.735630 2.871393 0.000000 10 O 2.863761 4.558953 4.341142 2.697705 0.000000 11 O 2.362715 2.296166 3.666935 4.124845 2.935716 12 O 1.426109 5.866235 6.427596 5.322508 3.431220 13 C 7.759526 4.175105 6.478393 8.867090 8.549177 14 C 6.649842 3.765292 6.432436 8.451417 7.695246 15 C 5.515647 2.417416 5.184926 7.031495 6.242464 16 C 5.159396 1.434578 3.983096 6.052991 5.717025 17 C 6.588113 2.414883 4.199992 6.746857 6.918069 18 C 6.869227 3.014067 3.772373 6.415425 7.067445 19 O 8.439529 4.449469 6.575914 9.041348 8.839991 20 O 7.275343 4.765025 7.495050 9.355031 8.334608 21 O 4.552794 2.913242 5.647552 6.952786 5.641534 22 O 7.424086 3.680140 5.615833 8.125099 8.127786 23 O 8.261976 4.172355 4.512583 7.311374 8.252935 24 H 3.944226 2.062706 2.658684 4.101139 4.219266 25 H 4.431199 2.572067 2.092069 2.567737 2.768805 26 H 4.313000 4.047818 2.548633 2.088628 3.356975 27 H 2.840236 5.148563 4.535323 2.791766 2.078234 28 H 2.145063 3.884594 4.313267 4.158590 3.340320 29 H 1.099284 4.624193 6.065921 5.833997 3.835907 30 H 1.095616 4.837855 5.824886 4.962489 2.475872 31 H 6.041284 2.423572 0.970905 3.694516 4.881819 32 H 5.289226 5.539993 3.565945 0.969904 3.182290 33 H 3.820745 4.899700 4.168568 2.092487 0.974688 34 H 1.952743 6.586472 7.241575 5.976927 3.833534 35 H 8.536939 5.202567 7.460604 9.866560 9.527416 36 H 6.382301 4.116895 6.742096 8.637922 7.794652 37 H 6.093940 2.573979 5.150254 7.058477 6.381860 38 H 4.675996 2.081988 4.349989 6.166222 5.700048 39 H 7.126375 2.587136 4.143289 6.791279 7.088549 40 H 6.759961 3.558785 4.412236 6.814460 7.333750 41 H 6.348204 2.611395 2.721906 5.363385 6.233553 42 H 9.164680 4.974609 6.801096 9.420842 9.462087 43 H 7.959004 5.605351 8.320948 10.228556 9.198534 44 H 5.206466 3.783020 6.522585 7.790829 6.337092 45 H 8.595490 4.765952 4.627915 7.340756 8.523455 11 12 13 14 15 11 O 0.000000 12 O 3.595012 0.000000 13 C 5.827483 8.982346 0.000000 14 C 4.949485 7.914455 1.533316 0.000000 15 C 3.627135 6.849205 2.534945 1.532238 0.000000 16 C 3.011944 6.369313 2.920846 2.519606 1.529962 17 C 4.383995 7.720526 2.394940 2.875881 2.517380 18 C 4.740774 7.808780 3.680148 4.267497 3.892503 19 O 6.365532 9.737996 1.404386 2.393848 2.983509 20 O 5.775886 8.589354 2.483684 1.423572 2.358749 21 O 3.127767 5.913998 3.766829 2.408919 1.415423 22 O 5.404972 8.541079 1.414967 2.400104 2.865019 23 O 6.084632 9.196210 4.082996 5.059871 4.891966 24 H 2.059082 4.790178 5.370720 4.994682 3.921323 25 H 2.668206 5.430937 6.677433 6.198833 4.713946 26 H 3.360311 4.615113 7.870075 7.515605 6.283312 27 H 3.366467 2.686794 9.012198 8.266008 6.968962 28 H 2.078450 2.549182 7.121722 6.360990 5.291437 29 H 2.511591 2.097312 7.184200 5.986552 5.024010 30 H 2.655623 2.100165 8.049139 6.876220 5.644308 31 H 3.875290 6.996505 5.806078 5.867168 4.660785 32 H 4.768805 5.407286 9.628417 9.223544 7.839193 33 H 3.631754 4.286221 9.008524 8.265953 6.776605 34 H 4.290901 0.967588 9.618479 8.458809 7.407372 35 H 6.730753 9.709125 1.100447 2.182019 3.487098 36 H 4.925500 7.543247 2.129867 1.100731 2.141221 37 H 4.097668 7.474251 2.805149 2.147617 1.100112 38 H 2.816377 5.771272 3.379685 2.835715 2.151315 39 H 4.818608 8.322949 2.643767 3.257261 2.779207 40 H 4.863473 7.585962 3.909706 4.399964 4.214235 41 H 4.207499 7.236569 4.514628 4.874650 4.166917 42 H 7.019070 10.427893 1.925511 3.231055 3.822622 43 H 6.567259 9.222569 2.731435 1.962506 3.208675 44 H 4.009929 6.562648 3.931808 2.469111 1.915239 45 H 6.505326 9.415376 4.990067 5.931692 5.726154 16 17 18 19 20 16 C 0.000000 17 C 1.543623 0.000000 18 C 2.564937 1.519841 0.000000 19 O 3.520457 2.864869 4.194702 0.000000 20 O 3.728091 4.168110 5.624514 2.821891 0.000000 21 O 2.403926 3.754995 4.953565 4.290742 2.773898 22 O 2.449931 1.436286 2.371873 2.350907 3.685106 23 O 3.769565 2.377834 1.423096 4.318917 6.329374 24 H 2.589134 3.371693 3.114172 6.002300 6.183287 25 H 3.996537 4.819209 4.992098 6.716101 6.973533 26 H 5.052547 5.691982 5.119292 8.323561 8.614883 27 H 6.109436 7.188276 6.968392 9.543574 9.138327 28 H 4.375230 5.506355 5.362310 7.889841 7.348020 29 H 4.828322 6.293837 6.702437 7.968075 6.562070 30 H 5.485015 6.957628 7.382111 8.582689 7.339632 31 H 3.551478 3.592732 3.355925 5.764423 6.888889 32 H 6.792919 7.459816 6.992383 9.870506 10.172869 33 H 6.180612 7.247406 7.308856 9.193150 8.926026 34 H 7.081577 8.490786 8.673902 10.352002 9.008202 35 H 3.877480 3.287647 4.358009 2.071348 2.853454 36 H 2.768973 3.244193 4.400244 3.315536 2.083966 37 H 2.142491 2.792875 4.224380 2.697100 2.570882 38 H 1.097377 2.186007 2.784598 4.285394 4.101490 39 H 2.153231 1.097507 2.134553 2.527741 4.319762 40 H 2.888474 2.145232 1.101666 4.726874 5.817422 41 H 2.707849 2.146480 1.098654 4.915168 6.189682 42 H 4.090681 3.094426 4.176998 0.971737 3.737062 43 H 4.454582 4.749789 6.140426 3.194172 0.969230 44 H 3.224514 4.415666 5.728003 4.345380 2.297549 45 H 4.485806 3.220554 1.948901 5.281270 7.238684 21 22 23 24 25 21 O 0.000000 22 O 4.118206 0.000000 23 O 6.109721 2.835936 0.000000 24 H 4.097128 4.488291 4.445813 0.000000 25 H 4.739675 6.187423 5.958500 3.058368 0.000000 26 H 6.276948 6.942220 6.155736 2.604204 3.043144 27 H 6.452230 8.331942 8.189053 3.922979 3.843940 28 H 4.821036 6.422813 6.723201 2.342901 3.951942 29 H 3.958046 6.946296 8.117692 4.045570 4.971706 30 H 4.594640 7.847539 8.738452 4.527538 4.291852 31 H 5.304408 5.022060 3.978246 2.935610 2.286782 32 H 7.728673 8.812517 7.874100 4.625605 3.512652 33 H 6.315577 8.539291 8.390726 4.621457 2.688369 34 H 6.349028 9.278421 10.068892 5.676350 6.066966 35 H 4.568005 1.991202 4.611789 6.213096 7.736005 36 H 2.605897 2.626004 5.315334 4.913511 6.570311 37 H 2.080683 3.286948 5.025213 4.449545 4.580023 38 H 2.571910 2.770258 4.133623 2.278812 4.416435 39 H 4.102871 2.079791 2.511462 3.972886 4.715970 40 H 5.122817 2.532891 2.095875 3.150870 5.585317 41 H 5.061160 3.320890 2.087513 2.447032 4.134844 42 H 5.179899 2.491326 3.979453 6.414574 7.194277 43 H 3.578523 4.000173 6.767867 6.886785 7.888818 44 H 0.972035 4.578350 6.793489 5.068535 5.512928 45 H 6.871295 3.683112 0.968809 4.682839 6.309146 26 27 28 29 30 26 H 0.000000 27 H 2.428856 0.000000 28 H 2.719757 2.383480 0.000000 29 H 4.987076 3.835620 2.505022 0.000000 30 H 4.772169 3.170561 3.046797 1.782911 0.000000 31 H 3.457920 5.318390 4.867288 6.367989 6.187212 32 H 2.218959 2.732108 4.398706 6.224666 5.385485 33 H 3.350205 2.441226 4.026114 4.794465 3.439674 34 H 5.485574 3.381304 3.492894 2.489921 2.230920 35 H 8.754913 9.889337 7.880056 7.876303 8.884768 36 H 7.490052 8.135356 6.043455 5.608893 6.747979 37 H 6.596168 7.356601 5.949402 5.729788 6.062627 38 H 4.871873 5.780131 3.754420 4.236397 5.191219 39 H 6.038687 7.594201 6.164540 6.917982 7.356336 40 H 5.246396 6.980312 5.143618 6.503338 7.409521 41 H 4.121953 6.103614 4.755102 6.349507 6.833043 42 H 8.668428 10.081235 8.441815 8.729032 9.351971 43 H 9.383992 9.909352 8.008901 7.167752 8.080052 44 H 7.216516 7.276114 5.704536 4.546272 5.136728 45 H 6.096231 8.263346 6.886287 8.514491 9.135025 31 32 33 34 35 31 H 0.000000 32 H 4.462639 0.000000 33 H 4.753425 2.593532 0.000000 34 H 7.784774 6.056154 4.684920 0.000000 35 H 6.812655 10.596660 10.022364 10.335541 0.000000 36 H 6.301870 9.336122 8.445334 8.092111 2.421791 37 H 4.489874 7.934621 6.801992 8.003213 3.835489 38 H 4.134057 6.800299 6.269407 6.514259 4.140086 39 H 3.346555 7.573119 7.311270 9.064308 3.617781 40 H 4.179933 7.297760 7.668286 8.467230 4.399550 41 H 2.435222 5.925850 6.393605 8.121401 5.304916 42 H 5.960071 10.226872 9.757262 11.087983 2.304740 43 H 7.719492 11.023848 9.819562 9.628120 2.710990 44 H 6.121835 8.587222 7.017027 6.893189 4.627517 45 H 4.243688 7.804074 8.612780 10.324122 5.453712 36 37 38 39 40 36 H 0.000000 37 H 3.044381 0.000000 38 H 2.639145 3.043733 0.000000 39 H 3.908759 2.603939 3.070203 0.000000 40 H 4.255783 4.780926 2.681902 3.037692 0.000000 41 H 5.036056 4.426155 2.939829 2.540656 1.785753 42 H 4.031039 3.540767 4.835661 2.671915 4.744638 43 H 2.287845 3.503790 4.699830 4.974503 6.224279 44 H 2.753667 2.329305 3.444703 4.664559 5.910383 45 H 6.093554 5.907229 4.713821 3.419109 2.340623 41 42 43 44 45 41 H 0.000000 42 H 4.974583 0.000000 43 H 6.813464 3.990219 0.000000 44 H 5.918848 5.294573 3.071583 0.000000 45 H 2.330321 4.910454 7.662102 7.607276 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984218 0.420203 0.056281 2 6 0 -1.872325 1.398324 -0.725105 3 6 0 -3.267440 1.421108 -0.111140 4 6 0 -3.820703 -0.009414 0.065516 5 6 0 -2.786751 -0.921169 0.739983 6 6 0 -3.209842 -2.385265 0.768640 7 8 0 0.257592 0.407032 -0.581520 8 8 0 -1.328204 2.709165 -0.673468 9 8 0 -4.125890 2.150012 -0.997809 10 8 0 -4.158223 -0.539536 -1.204933 11 8 0 -1.532981 -0.876795 0.065022 12 8 0 -4.351077 -2.479526 1.618631 13 6 0 4.275597 -0.424739 0.190033 14 6 0 3.356891 -1.641862 0.029876 15 6 0 2.013225 -1.254722 -0.596572 16 6 0 1.373629 -0.093940 0.167815 17 6 0 2.394997 1.050600 0.339879 18 6 0 1.895747 2.188582 1.214900 19 8 0 4.662636 0.028511 -1.081606 20 8 0 3.889099 -2.670428 -0.797991 21 8 0 1.140834 -2.369078 -0.572736 22 8 0 3.601608 0.562504 0.947146 23 8 0 2.797161 3.279431 1.064220 24 1 0 -0.878868 0.779264 1.099152 25 1 0 -1.944147 1.028769 -1.756814 26 1 0 -3.204742 1.926692 0.863369 27 1 0 -4.709866 0.026008 0.717281 28 1 0 -2.664183 -0.575350 1.782423 29 1 0 -2.369136 -2.981461 1.150987 30 1 0 -3.430342 -2.707047 -0.255182 31 1 0 -0.468201 2.655590 -1.120884 32 1 0 -4.881310 2.474283 -0.483123 33 1 0 -4.507181 0.218961 -1.707852 34 1 0 -4.829331 -3.286968 1.382965 35 1 0 5.154152 -0.675955 0.803234 36 1 0 3.156318 -2.023711 1.042580 37 1 0 2.198134 -0.921007 -1.628409 38 1 0 1.033984 -0.458406 1.145589 39 1 0 2.621159 1.456562 -0.654388 40 1 0 1.851846 1.840235 2.259119 41 1 0 0.881512 2.466947 0.897283 42 1 0 5.201245 0.825629 -0.944581 43 1 0 4.640683 -3.078825 -0.342205 44 1 0 1.638713 -3.090822 -0.992322 45 1 0 2.476269 4.004040 1.621500 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3946965 0.1463495 0.1187008 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16486 -19.16289 -19.15998 -19.15881 -19.15860 Alpha occ. eigenvalues -- -19.14889 -19.14656 -19.14422 -19.14185 -19.13402 Alpha occ. eigenvalues -- -19.13266 -10.28807 -10.28456 -10.24408 -10.24401 Alpha occ. eigenvalues -- -10.24054 -10.23872 -10.23538 -10.23315 -10.23266 Alpha occ. eigenvalues -- -10.23165 -10.23121 -10.22197 -1.07930 -1.07346 Alpha occ. eigenvalues -- -1.04274 -1.03573 -1.02586 -1.01926 -1.01458 Alpha occ. eigenvalues -- -1.01070 -1.00398 -1.00168 -1.00063 -0.79839 Alpha occ. eigenvalues -- -0.77708 -0.77046 -0.75852 -0.69769 -0.67519 Alpha occ. eigenvalues -- -0.65542 -0.62568 -0.61115 -0.60269 -0.58418 Alpha occ. eigenvalues -- -0.57072 -0.54423 -0.54225 -0.53382 -0.53172 Alpha occ. eigenvalues -- -0.52230 -0.51751 -0.50581 -0.50103 -0.49026 Alpha occ. eigenvalues -- -0.48593 -0.47733 -0.45701 -0.45120 -0.45026 Alpha occ. eigenvalues -- -0.44330 -0.43061 -0.42799 -0.41397 -0.40924 Alpha occ. eigenvalues -- -0.40220 -0.40028 -0.39218 -0.38772 -0.37821 Alpha occ. eigenvalues -- -0.37108 -0.36799 -0.35131 -0.34578 -0.34231 Alpha occ. eigenvalues -- -0.33210 -0.33004 -0.32859 -0.31573 -0.31420 Alpha occ. eigenvalues -- -0.30031 -0.29368 -0.29106 -0.28348 -0.28179 Alpha occ. eigenvalues -- -0.26780 -0.26490 -0.26373 -0.25550 -0.25236 Alpha occ. eigenvalues -- -0.24645 Alpha virt. eigenvalues -- 0.05358 0.05744 0.06932 0.07295 0.07663 Alpha virt. eigenvalues -- 0.08001 0.08671 0.10281 0.11111 0.11664 Alpha virt. eigenvalues -- 0.12696 0.13360 0.14299 0.14374 0.14744 Alpha virt. eigenvalues -- 0.15035 0.16276 0.16694 0.17008 0.17621 Alpha virt. eigenvalues -- 0.17933 0.18750 0.18979 0.19313 0.19701 Alpha virt. eigenvalues -- 0.20211 0.20725 0.21545 0.21629 0.22681 Alpha virt. eigenvalues -- 0.22818 0.24412 0.24581 0.25191 0.25912 Alpha virt. eigenvalues -- 0.26138 0.26938 0.27894 0.28428 0.29963 Alpha virt. eigenvalues -- 0.30220 0.31469 0.32650 0.33796 0.34469 Alpha virt. eigenvalues -- 0.36761 0.52356 0.52961 0.53762 0.54202 Alpha virt. eigenvalues -- 0.54652 0.55686 0.55958 0.56943 0.57603 Alpha virt. eigenvalues -- 0.58411 0.58650 0.59273 0.59700 0.60563 Alpha virt. eigenvalues -- 0.61317 0.62052 0.62781 0.64595 0.65353 Alpha virt. eigenvalues -- 0.65808 0.66504 0.68255 0.68882 0.69733 Alpha virt. eigenvalues -- 0.69920 0.70709 0.71995 0.72906 0.74789 Alpha virt. eigenvalues -- 0.75979 0.76492 0.76896 0.77849 0.78445 Alpha virt. eigenvalues -- 0.78526 0.79676 0.80806 0.81481 0.81822 Alpha virt. eigenvalues -- 0.82493 0.83293 0.83872 0.85225 0.85930 Alpha virt. eigenvalues -- 0.85964 0.86235 0.86750 0.87253 0.87804 Alpha virt. eigenvalues -- 0.88823 0.89069 0.90507 0.90891 0.91378 Alpha virt. eigenvalues -- 0.92444 0.93670 0.94046 0.94539 0.95884 Alpha virt. eigenvalues -- 0.97152 0.97823 0.98563 0.99575 0.99617 Alpha virt. eigenvalues -- 1.00073 1.00279 1.00911 1.02153 1.03660 Alpha virt. eigenvalues -- 1.04515 1.05627 1.07388 1.08061 1.08836 Alpha virt. eigenvalues -- 1.11264 1.11939 1.12478 1.13525 1.14375 Alpha virt. eigenvalues -- 1.17196 1.17738 1.20024 1.20577 1.21771 Alpha virt. eigenvalues -- 1.23749 1.24383 1.24879 1.26419 1.27632 Alpha virt. eigenvalues -- 1.28316 1.29069 1.31537 1.32166 1.33104 Alpha virt. eigenvalues -- 1.35111 1.35465 1.36978 1.37704 1.39073 Alpha virt. eigenvalues -- 1.39743 1.42678 1.44232 1.45522 1.46927 Alpha virt. eigenvalues -- 1.48183 1.51458 1.53480 1.54379 1.55856 Alpha virt. eigenvalues -- 1.58581 1.59654 1.60641 1.62263 1.62851 Alpha virt. eigenvalues -- 1.63759 1.64232 1.65253 1.66644 1.67380 Alpha virt. eigenvalues -- 1.68230 1.69321 1.70965 1.72276 1.72850 Alpha virt. eigenvalues -- 1.73084 1.74154 1.74869 1.76609 1.77099 Alpha virt. eigenvalues -- 1.77801 1.78603 1.80058 1.81110 1.81948 Alpha virt. eigenvalues -- 1.82682 1.83845 1.84733 1.86222 1.87267 Alpha virt. eigenvalues -- 1.88339 1.89688 1.90148 1.90854 1.92169 Alpha virt. eigenvalues -- 1.93781 1.94146 1.95249 1.95630 1.96138 Alpha virt. eigenvalues -- 1.97703 1.98973 1.99987 2.00718 2.02226 Alpha virt. eigenvalues -- 2.04002 2.05307 2.05962 2.06780 2.07857 Alpha virt. eigenvalues -- 2.08574 2.10682 2.11368 2.11500 2.12669 Alpha virt. eigenvalues -- 2.12989 2.13769 2.13824 2.15780 2.16417 Alpha virt. eigenvalues -- 2.17299 2.17789 2.18930 2.19863 2.21443 Alpha virt. eigenvalues -- 2.23414 2.24878 2.25354 2.28444 2.30474 Alpha virt. eigenvalues -- 2.30799 2.33435 2.35320 2.35869 2.37226 Alpha virt. eigenvalues -- 2.37787 2.40440 2.41305 2.44140 2.45919 Alpha virt. eigenvalues -- 2.46743 2.48265 2.49356 2.50033 2.50622 Alpha virt. eigenvalues -- 2.51972 2.52702 2.53182 2.54728 2.55114 Alpha virt. eigenvalues -- 2.57041 2.59319 2.59911 2.60982 2.61942 Alpha virt. eigenvalues -- 2.63525 2.66462 2.68479 2.69317 2.72166 Alpha virt. eigenvalues -- 2.73329 2.75963 2.79354 2.80368 2.82464 Alpha virt. eigenvalues -- 2.83942 2.85924 2.87843 2.90424 2.93111 Alpha virt. eigenvalues -- 2.94024 2.95448 2.96433 2.98372 3.02029 Alpha virt. eigenvalues -- 3.03204 3.06688 3.07359 3.12957 3.17220 Alpha virt. eigenvalues -- 3.73007 3.74422 3.78938 3.80918 3.82607 Alpha virt. eigenvalues -- 3.83722 3.90029 3.91940 4.02445 4.16081 Alpha virt. eigenvalues -- 4.17124 4.27496 4.30044 4.34623 4.37711 Alpha virt. eigenvalues -- 4.42741 4.44166 4.57764 4.58922 4.65490 Alpha virt. eigenvalues -- 4.69489 4.71621 4.74472 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.375914 2 C 0.112624 3 C 0.058069 4 C 0.129566 5 C 0.118865 6 C -0.060587 7 O -0.526015 8 O -0.633920 9 O -0.627138 10 O -0.644775 11 O -0.482487 12 O -0.629624 13 C 0.300979 14 C 0.094731 15 C 0.120708 16 C 0.109254 17 C 0.118347 18 C -0.058152 19 O -0.600687 20 O -0.635320 21 O -0.631469 22 O -0.496163 23 O -0.623137 24 H 0.096769 25 H 0.154438 26 H 0.130040 27 H 0.124472 28 H 0.120553 29 H 0.142172 30 H 0.164600 31 H 0.406397 32 H 0.400256 33 H 0.405006 34 H 0.399428 35 H 0.118480 36 H 0.131135 37 H 0.152099 38 H 0.144003 39 H 0.149790 40 H 0.126658 41 H 0.140661 42 H 0.404251 43 H 0.399376 44 H 0.404354 45 H 0.395482 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.472684 2 C 0.267062 3 C 0.188108 4 C 0.254038 5 C 0.239417 6 C 0.246185 7 O -0.526015 8 O -0.227524 9 O -0.226882 10 O -0.239769 11 O -0.482487 12 O -0.230196 13 C 0.419459 14 C 0.225866 15 C 0.272806 16 C 0.253256 17 C 0.268137 18 C 0.209167 19 O -0.196436 20 O -0.235944 21 O -0.227114 22 O -0.496163 23 O -0.227655 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 8962.6365 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6820 Y= 0.0423 Z= 2.8961 Tot= 2.9756 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C12H22O11\MILO\09-Jan-2007\0\\ #T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\alpha_lactose_3542\\0,1\C,0.7004588 486,0.3495290656,0.7318533046\C,2.1347155343,0.0578452643,1.1942915212 \C,2.5481638658,1.0801064178,2.2468411489\C,2.2671851452,2.5196020843, 1.764548834\C,0.8439102157,2.6455904559,1.2044805162\C,0.5786787236,3. 9939411161,0.544930041\O,0.4003915931,-0.5843471825,-0.261570019\O,2.2 164500923,-1.2416130359,1.7615344406\O,3.954647105,0.9287767812,2.4777 566664\O,3.2020043659,2.8650258142,0.7566870843\O,0.5829549872,1.65436 33706,0.2151110413\O,0.6287024949,4.9838568135,1.5702841127\C,-2.87511 60133,-2.4486054396,-2.0579803711\C,-2.6196924236,-0.9946458737,-2.472 4905582\C,-1.2226424062,-0.5263038337,-2.0521815021\C,-0.9857436652,-0 .7956630153,-0.5648653071\C,-1.3368319888,-2.2614979314,-0.2319439654\ C,-1.2722505561,-2.5833185561,1.2520291382\O,-2.0422214906,-3.29317420 26,-2.8098391275\O,-2.7006372862,-0.7643312984,-3.8749738763\O,-1.0921 491254,0.8603890267,-2.304126526\O,-2.6715545631,-2.5706456925,-0.6630 608231\O,-1.337379953,-3.9979683194,1.3924828972\H,0.0111896113,0.2336 957491,1.5915578566\H,2.7920469378,0.1616811149,0.3206295451\H,1.98398 51844,0.8714644773,3.1673767046\H,2.3509558176,3.2094729437,2.62112520 84\H,0.1399724449,2.5280433841,2.0482513443\H,-0.4097297291,3.95658287 45,0.0652640735\H,1.3368867811,4.1618813398,-0.2279165142\H,1.99751992 2,-1.8571775634,1.0433381708\H,4.1545576427,1.2927252087,3.3542782743\ H,4.0342332725,2.4377825893,1.0303215692\H,0.8114249109,5.8359709099,1 .1498781564\H,-3.934011829,-2.714360778,-2.1961729494\H,-3.3554417712, -0.3772670549,-1.934786849\H,-0.4801447632,-1.1023351012,-2.6241347856 \H,-1.6061242144,-0.1071466144,0.0227656905\H,-0.6215769277,-2.9093760 043,-0.7546160303\H,-2.1141705086,-2.0863302027,1.7598090388\H,-0.3338 585041,-2.1877929694,1.6643647785\H,-2.1943073299,-4.1975367528,-2.488 4822431\H,-3.6233844893,-0.8649867856,-4.1539246678\H,-1.3401790704,0. 9737793157,-3.2371192418\H,-1.2945208281,-4.2009052045,2.3388291035\\V ersion=IA64L-G03RevC.02\State=1-A\HF=-1297.8626189\RMSD=3.590e-09\RMSF =1.498e-05\Dipole=-0.9746245,0.0466449,0.6468656\PG=C01 [X(C12H22O11)] \\@ Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 1 hours 33 minutes 50.8 seconds. File lengths (MBytes): RWF= 110 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 03 at Tue Jan 9 22:25:01 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-29297.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 32320. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 9-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ------------------ alpha_lactose_3542 ------------------ Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,0.7004588486,0.3495290656,0.7318533046 C,0,2.1347155343,0.0578452643,1.1942915212 C,0,2.5481638658,1.0801064178,2.2468411489 C,0,2.2671851452,2.5196020843,1.764548834 C,0,0.8439102157,2.6455904559,1.2044805162 C,0,0.5786787236,3.9939411161,0.544930041 O,0,0.4003915931,-0.5843471825,-0.261570019 O,0,2.2164500923,-1.2416130359,1.7615344406 O,0,3.954647105,0.9287767812,2.4777566664 O,0,3.2020043659,2.8650258142,0.7566870843 O,0,0.5829549872,1.6543633706,0.2151110413 O,0,0.6287024949,4.9838568135,1.5702841127 C,0,-2.8751160133,-2.4486054396,-2.0579803711 C,0,-2.6196924236,-0.9946458737,-2.4724905582 C,0,-1.2226424062,-0.5263038337,-2.0521815021 C,0,-0.9857436652,-0.7956630153,-0.5648653071 C,0,-1.3368319888,-2.2614979314,-0.2319439654 C,0,-1.2722505561,-2.5833185561,1.2520291382 O,0,-2.0422214906,-3.2931742026,-2.8098391275 O,0,-2.7006372862,-0.7643312984,-3.8749738763 O,0,-1.0921491254,0.8603890267,-2.304126526 O,0,-2.6715545631,-2.5706456925,-0.6630608231 O,0,-1.337379953,-3.9979683194,1.3924828972 H,0,0.0111896113,0.2336957491,1.5915578566 H,0,2.7920469378,0.1616811149,0.3206295451 H,0,1.9839851844,0.8714644773,3.1673767046 H,0,2.3509558176,3.2094729437,2.6211252084 H,0,0.1399724449,2.5280433841,2.0482513443 H,0,-0.4097297291,3.9565828745,0.0652640735 H,0,1.3368867811,4.1618813398,-0.2279165142 H,0,1.997519922,-1.8571775634,1.0433381708 H,0,4.1545576427,1.2927252087,3.3542782743 H,0,4.0342332725,2.4377825893,1.0303215692 H,0,0.8114249109,5.8359709099,1.1498781564 H,0,-3.934011829,-2.714360778,-2.1961729494 H,0,-3.3554417712,-0.3772670549,-1.934786849 H,0,-0.4801447632,-1.1023351012,-2.6241347856 H,0,-1.6061242144,-0.1071466144,0.0227656905 H,0,-0.6215769277,-2.9093760043,-0.7546160303 H,0,-2.1141705086,-2.0863302027,1.7598090388 H,0,-0.3338585041,-2.1877929694,1.6643647785 H,0,-2.1943073299,-4.1975367528,-2.4884822431 H,0,-3.6233844893,-0.8649867856,-4.1539246678 H,0,-1.3401790704,0.9737793157,-3.2371192418 H,0,-1.2945208281,-4.2009052045,2.3388291035 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534933 0.000000 3 C 2.498589 1.524407 0.000000 4 C 2.868851 2.530413 1.543924 0.000000 5 C 2.348585 2.891835 2.538058 1.534686 0.000000 6 C 3.651234 4.282029 3.907148 2.551901 1.524272 7 O 1.396086 2.353683 3.698034 4.150250 3.574704 8 O 2.426975 1.420224 2.394982 3.761558 4.159871 9 O 3.738107 2.391225 1.433324 2.426297 3.774303 10 O 3.547685 3.034941 2.415368 1.417388 2.410245 11 O 1.408340 2.432206 2.884397 2.446636 1.424598 12 O 4.710107 5.164788 4.402423 2.965622 2.376471 13 C 5.328927 6.477498 7.771439 8.107902 7.101101 14 C 4.806041 6.095689 7.299550 7.360979 6.226394 15 C 3.495175 4.706662 5.939792 6.001989 4.993736 16 C 2.415828 3.682441 4.890062 5.196027 4.280239 17 C 3.449191 4.411932 5.692441 6.311406 5.558639 18 C 3.572641 4.311206 5.385713 6.231379 5.641089 19 O 5.773662 6.686494 8.109700 8.560630 7.727447 20 O 5.833609 7.053656 8.272151 8.201689 7.070519 21 O 3.562526 4.826558 5.831935 5.531025 4.386980 22 O 4.673722 5.784372 7.002927 7.496337 6.561655 23 O 4.846643 5.342691 6.450909 7.457214 6.995016 24 H 1.107972 2.167512 2.753551 3.216335 2.580792 25 H 2.139891 1.098249 2.147854 2.814280 3.278145 26 H 2.802076 2.139570 1.099643 2.182770 2.881016 27 H 3.804309 3.466320 2.170986 1.103024 2.143836 28 H 2.606333 3.287876 2.816974 2.146064 1.105122 29 H 3.832453 4.790518 4.667176 3.481143 2.141992 30 H 3.982490 4.416143 4.133879 2.744532 2.143344 31 H 2.578555 1.925856 3.221687 4.443992 4.650989 32 H 4.438190 3.204720 1.962683 2.755838 4.172800 33 H 3.945116 3.049452 2.351937 1.915266 3.201824 34 H 5.503463 5.927884 5.180525 3.673603 3.191013 35 H 6.280054 7.483971 8.726795 9.029758 7.944939 36 H 4.908109 6.334215 7.379872 7.327405 6.052043 37 H 3.842446 4.771152 6.136783 6.318765 5.518910 38 H 2.455949 3.923465 4.859443 4.993610 3.869972 39 H 3.818093 4.494418 5.913711 6.645671 6.069873 40 H 3.861637 4.792737 5.656932 6.356958 5.608004 41 H 2.894373 3.370121 4.395964 5.379129 4.996021 42 H 6.279016 7.100108 8.530407 9.116641 8.348481 43 H 6.636377 7.912696 9.101714 9.010138 7.809826 44 H 4.506288 5.705368 6.723417 6.357620 5.224271 45 H 5.221951 5.586285 6.531751 7.627632 7.261827 6 7 8 9 10 6 C 0.000000 7 O 4.652199 0.000000 8 O 5.619026 2.796966 0.000000 9 O 4.952597 4.735630 2.871393 0.000000 10 O 2.863761 4.558953 4.341142 2.697705 0.000000 11 O 2.362715 2.296166 3.666935 4.124845 2.935716 12 O 1.426109 5.866235 6.427596 5.322508 3.431220 13 C 7.759526 4.175105 6.478393 8.867090 8.549177 14 C 6.649842 3.765292 6.432436 8.451417 7.695246 15 C 5.515647 2.417416 5.184926 7.031495 6.242464 16 C 5.159396 1.434578 3.983096 6.052991 5.717025 17 C 6.588113 2.414883 4.199992 6.746857 6.918069 18 C 6.869227 3.014067 3.772373 6.415425 7.067445 19 O 8.439529 4.449469 6.575914 9.041348 8.839991 20 O 7.275343 4.765025 7.495050 9.355031 8.334608 21 O 4.552794 2.913242 5.647552 6.952786 5.641534 22 O 7.424086 3.680140 5.615833 8.125099 8.127786 23 O 8.261976 4.172355 4.512583 7.311374 8.252935 24 H 3.944226 2.062706 2.658684 4.101139 4.219266 25 H 4.431199 2.572067 2.092069 2.567737 2.768805 26 H 4.313000 4.047818 2.548633 2.088628 3.356975 27 H 2.840236 5.148563 4.535323 2.791766 2.078234 28 H 2.145063 3.884594 4.313267 4.158590 3.340320 29 H 1.099284 4.624193 6.065921 5.833997 3.835907 30 H 1.095616 4.837855 5.824886 4.962489 2.475872 31 H 6.041284 2.423572 0.970905 3.694516 4.881819 32 H 5.289226 5.539993 3.565945 0.969904 3.182290 33 H 3.820745 4.899700 4.168568 2.092487 0.974688 34 H 1.952743 6.586472 7.241575 5.976927 3.833534 35 H 8.536939 5.202567 7.460604 9.866560 9.527416 36 H 6.382301 4.116895 6.742096 8.637922 7.794652 37 H 6.093940 2.573979 5.150254 7.058477 6.381860 38 H 4.675996 2.081988 4.349989 6.166222 5.700048 39 H 7.126375 2.587136 4.143289 6.791279 7.088549 40 H 6.759961 3.558785 4.412236 6.814460 7.333750 41 H 6.348204 2.611395 2.721906 5.363385 6.233553 42 H 9.164680 4.974609 6.801096 9.420842 9.462087 43 H 7.959004 5.605351 8.320948 10.228556 9.198534 44 H 5.206466 3.783020 6.522585 7.790829 6.337092 45 H 8.595490 4.765952 4.627915 7.340756 8.523455 11 12 13 14 15 11 O 0.000000 12 O 3.595012 0.000000 13 C 5.827483 8.982346 0.000000 14 C 4.949485 7.914455 1.533316 0.000000 15 C 3.627135 6.849205 2.534945 1.532238 0.000000 16 C 3.011944 6.369313 2.920846 2.519606 1.529962 17 C 4.383995 7.720526 2.394940 2.875881 2.517380 18 C 4.740774 7.808780 3.680148 4.267497 3.892503 19 O 6.365532 9.737996 1.404386 2.393848 2.983509 20 O 5.775886 8.589354 2.483684 1.423572 2.358749 21 O 3.127767 5.913998 3.766829 2.408919 1.415423 22 O 5.404972 8.541079 1.414967 2.400104 2.865019 23 O 6.084632 9.196210 4.082996 5.059871 4.891966 24 H 2.059082 4.790178 5.370720 4.994682 3.921323 25 H 2.668206 5.430937 6.677433 6.198833 4.713946 26 H 3.360311 4.615113 7.870075 7.515605 6.283312 27 H 3.366467 2.686794 9.012198 8.266008 6.968962 28 H 2.078450 2.549182 7.121722 6.360990 5.291437 29 H 2.511591 2.097312 7.184200 5.986552 5.024010 30 H 2.655623 2.100165 8.049139 6.876220 5.644308 31 H 3.875290 6.996505 5.806078 5.867168 4.660785 32 H 4.768805 5.407286 9.628417 9.223544 7.839193 33 H 3.631754 4.286221 9.008524 8.265953 6.776605 34 H 4.290901 0.967588 9.618479 8.458809 7.407372 35 H 6.730753 9.709125 1.100447 2.182019 3.487098 36 H 4.925500 7.543247 2.129867 1.100731 2.141221 37 H 4.097668 7.474251 2.805149 2.147617 1.100112 38 H 2.816377 5.771272 3.379685 2.835715 2.151315 39 H 4.818608 8.322949 2.643767 3.257261 2.779207 40 H 4.863473 7.585962 3.909706 4.399964 4.214235 41 H 4.207499 7.236569 4.514628 4.874650 4.166917 42 H 7.019070 10.427893 1.925511 3.231055 3.822622 43 H 6.567259 9.222569 2.731435 1.962506 3.208675 44 H 4.009929 6.562648 3.931808 2.469111 1.915239 45 H 6.505326 9.415376 4.990067 5.931692 5.726154 16 17 18 19 20 16 C 0.000000 17 C 1.543623 0.000000 18 C 2.564937 1.519841 0.000000 19 O 3.520457 2.864869 4.194702 0.000000 20 O 3.728091 4.168110 5.624514 2.821891 0.000000 21 O 2.403926 3.754995 4.953565 4.290742 2.773898 22 O 2.449931 1.436286 2.371873 2.350907 3.685106 23 O 3.769565 2.377834 1.423096 4.318917 6.329374 24 H 2.589134 3.371693 3.114172 6.002300 6.183287 25 H 3.996537 4.819209 4.992098 6.716101 6.973533 26 H 5.052547 5.691982 5.119292 8.323561 8.614883 27 H 6.109436 7.188276 6.968392 9.543574 9.138327 28 H 4.375230 5.506355 5.362310 7.889841 7.348020 29 H 4.828322 6.293837 6.702437 7.968075 6.562070 30 H 5.485015 6.957628 7.382111 8.582689 7.339632 31 H 3.551478 3.592732 3.355925 5.764423 6.888889 32 H 6.792919 7.459816 6.992383 9.870506 10.172869 33 H 6.180612 7.247406 7.308856 9.193150 8.926026 34 H 7.081577 8.490786 8.673902 10.352002 9.008202 35 H 3.877480 3.287647 4.358009 2.071348 2.853454 36 H 2.768973 3.244193 4.400244 3.315536 2.083966 37 H 2.142491 2.792875 4.224380 2.697100 2.570882 38 H 1.097377 2.186007 2.784598 4.285394 4.101490 39 H 2.153231 1.097507 2.134553 2.527741 4.319762 40 H 2.888474 2.145232 1.101666 4.726874 5.817422 41 H 2.707849 2.146480 1.098654 4.915168 6.189682 42 H 4.090681 3.094426 4.176998 0.971737 3.737062 43 H 4.454582 4.749789 6.140426 3.194172 0.969230 44 H 3.224514 4.415666 5.728003 4.345380 2.297549 45 H 4.485806 3.220554 1.948901 5.281270 7.238684 21 22 23 24 25 21 O 0.000000 22 O 4.118206 0.000000 23 O 6.109721 2.835936 0.000000 24 H 4.097128 4.488291 4.445813 0.000000 25 H 4.739675 6.187423 5.958500 3.058368 0.000000 26 H 6.276948 6.942220 6.155736 2.604204 3.043144 27 H 6.452230 8.331942 8.189053 3.922979 3.843940 28 H 4.821036 6.422813 6.723201 2.342901 3.951942 29 H 3.958046 6.946296 8.117692 4.045570 4.971706 30 H 4.594640 7.847539 8.738452 4.527538 4.291852 31 H 5.304408 5.022060 3.978246 2.935610 2.286782 32 H 7.728673 8.812517 7.874100 4.625605 3.512652 33 H 6.315577 8.539291 8.390726 4.621457 2.688369 34 H 6.349028 9.278421 10.068892 5.676350 6.066966 35 H 4.568005 1.991202 4.611789 6.213096 7.736005 36 H 2.605897 2.626004 5.315334 4.913511 6.570311 37 H 2.080683 3.286948 5.025213 4.449545 4.580023 38 H 2.571910 2.770258 4.133623 2.278812 4.416435 39 H 4.102871 2.079791 2.511462 3.972886 4.715970 40 H 5.122817 2.532891 2.095875 3.150870 5.585317 41 H 5.061160 3.320890 2.087513 2.447032 4.134844 42 H 5.179899 2.491326 3.979453 6.414574 7.194277 43 H 3.578523 4.000173 6.767867 6.886785 7.888818 44 H 0.972035 4.578350 6.793489 5.068535 5.512928 45 H 6.871295 3.683112 0.968809 4.682839 6.309146 26 27 28 29 30 26 H 0.000000 27 H 2.428856 0.000000 28 H 2.719757 2.383480 0.000000 29 H 4.987076 3.835620 2.505022 0.000000 30 H 4.772169 3.170561 3.046797 1.782911 0.000000 31 H 3.457920 5.318390 4.867288 6.367989 6.187212 32 H 2.218959 2.732108 4.398706 6.224666 5.385485 33 H 3.350205 2.441226 4.026114 4.794465 3.439674 34 H 5.485574 3.381304 3.492894 2.489921 2.230920 35 H 8.754913 9.889337 7.880056 7.876303 8.884768 36 H 7.490052 8.135356 6.043455 5.608893 6.747979 37 H 6.596168 7.356601 5.949402 5.729788 6.062627 38 H 4.871873 5.780131 3.754420 4.236397 5.191219 39 H 6.038687 7.594201 6.164540 6.917982 7.356336 40 H 5.246396 6.980312 5.143618 6.503338 7.409521 41 H 4.121953 6.103614 4.755102 6.349507 6.833043 42 H 8.668428 10.081235 8.441815 8.729032 9.351971 43 H 9.383992 9.909352 8.008901 7.167752 8.080052 44 H 7.216516 7.276114 5.704536 4.546272 5.136728 45 H 6.096231 8.263346 6.886287 8.514491 9.135025 31 32 33 34 35 31 H 0.000000 32 H 4.462639 0.000000 33 H 4.753425 2.593532 0.000000 34 H 7.784774 6.056154 4.684920 0.000000 35 H 6.812655 10.596660 10.022364 10.335541 0.000000 36 H 6.301870 9.336122 8.445334 8.092111 2.421791 37 H 4.489874 7.934621 6.801992 8.003213 3.835489 38 H 4.134057 6.800299 6.269407 6.514259 4.140086 39 H 3.346555 7.573119 7.311270 9.064308 3.617781 40 H 4.179933 7.297760 7.668286 8.467230 4.399550 41 H 2.435222 5.925850 6.393605 8.121401 5.304916 42 H 5.960071 10.226872 9.757262 11.087983 2.304740 43 H 7.719492 11.023848 9.819562 9.628120 2.710990 44 H 6.121835 8.587222 7.017027 6.893189 4.627517 45 H 4.243688 7.804074 8.612780 10.324122 5.453712 36 37 38 39 40 36 H 0.000000 37 H 3.044381 0.000000 38 H 2.639145 3.043733 0.000000 39 H 3.908759 2.603939 3.070203 0.000000 40 H 4.255783 4.780926 2.681902 3.037692 0.000000 41 H 5.036056 4.426155 2.939829 2.540656 1.785753 42 H 4.031039 3.540767 4.835661 2.671915 4.744638 43 H 2.287845 3.503790 4.699830 4.974503 6.224279 44 H 2.753667 2.329305 3.444703 4.664559 5.910383 45 H 6.093554 5.907229 4.713821 3.419109 2.340623 41 42 43 44 45 41 H 0.000000 42 H 4.974583 0.000000 43 H 6.813464 3.990219 0.000000 44 H 5.918848 5.294573 3.071583 0.000000 45 H 2.330321 4.910454 7.662102 7.607276 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984218 0.420203 0.056281 2 6 0 -1.872325 1.398324 -0.725105 3 6 0 -3.267440 1.421108 -0.111140 4 6 0 -3.820703 -0.009414 0.065516 5 6 0 -2.786751 -0.921169 0.739983 6 6 0 -3.209842 -2.385265 0.768640 7 8 0 0.257592 0.407032 -0.581520 8 8 0 -1.328204 2.709165 -0.673468 9 8 0 -4.125890 2.150012 -0.997809 10 8 0 -4.158223 -0.539536 -1.204933 11 8 0 -1.532981 -0.876795 0.065022 12 8 0 -4.351077 -2.479526 1.618631 13 6 0 4.275597 -0.424739 0.190033 14 6 0 3.356891 -1.641862 0.029876 15 6 0 2.013225 -1.254722 -0.596572 16 6 0 1.373629 -0.093940 0.167815 17 6 0 2.394997 1.050600 0.339879 18 6 0 1.895747 2.188582 1.214900 19 8 0 4.662636 0.028511 -1.081606 20 8 0 3.889099 -2.670428 -0.797991 21 8 0 1.140834 -2.369078 -0.572736 22 8 0 3.601608 0.562504 0.947146 23 8 0 2.797161 3.279431 1.064220 24 1 0 -0.878868 0.779264 1.099152 25 1 0 -1.944147 1.028769 -1.756814 26 1 0 -3.204742 1.926692 0.863369 27 1 0 -4.709866 0.026008 0.717281 28 1 0 -2.664183 -0.575350 1.782423 29 1 0 -2.369136 -2.981461 1.150987 30 1 0 -3.430342 -2.707047 -0.255182 31 1 0 -0.468201 2.655590 -1.120884 32 1 0 -4.881310 2.474283 -0.483123 33 1 0 -4.507181 0.218961 -1.707852 34 1 0 -4.829331 -3.286968 1.382965 35 1 0 5.154152 -0.675955 0.803234 36 1 0 3.156318 -2.023711 1.042580 37 1 0 2.198134 -0.921007 -1.628409 38 1 0 1.033984 -0.458406 1.145589 39 1 0 2.621159 1.456562 -0.654388 40 1 0 1.851846 1.840235 2.259119 41 1 0 0.881512 2.466947 0.897283 42 1 0 5.201245 0.825629 -0.944581 43 1 0 4.640683 -3.078825 -0.342205 44 1 0 1.638713 -3.090822 -0.992322 45 1 0 2.476269 4.004040 1.621500 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3946965 0.1463495 0.1187008 317 basis functions, 477 primitive gaussians, 317 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2294.7542567383 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -1289.50049703 A.U. after 11 cycles Convg = 0.7262D-08 -V/T = 2.0077 S**2 = 0.0000 NROrb= 317 NOA= 91 NOB= 91 NVA= 226 NVB= 226 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 108.0730 Anisotropy = 20.7564 XX= 118.0500 YX= -4.8846 ZX= -7.9313 XY= 11.1941 YY= 112.3169 ZY= -0.5967 XZ= -9.0305 YZ= -1.8089 ZZ= 93.8522 Eigenvalues: 91.1740 111.1345 121.9107 2 C Isotropic = 141.0224 Anisotropy = 27.2597 XX= 139.6369 YX= 1.6409 ZX= 6.5215 XY= 7.1339 YY= 158.1752 ZY= -3.5997 XZ= 5.3125 YZ= -1.2094 ZZ= 125.2550 Eigenvalues: 122.7315 141.1402 159.1955 3 C Isotropic = 137.5449 Anisotropy = 30.0068 XX= 146.8357 YX= -3.1267 ZX= 9.3133 XY= -2.9625 YY= 137.2361 ZY= -11.7342 XZ= 16.4551 YZ= -13.3403 ZZ= 128.5629 Eigenvalues: 116.7786 138.3066 157.5494 4 C Isotropic = 145.1998 Anisotropy = 27.7124 XX= 141.5360 YX= 5.3023 ZX= 11.5752 XY= -0.9164 YY= 138.8339 ZY= 3.9364 XZ= 6.6281 YZ= 15.7839 ZZ= 155.2294 Eigenvalues: 133.4823 138.4423 163.6747 5 C Isotropic = 137.4889 Anisotropy = 50.0922 XX= 159.0470 YX= 3.5044 ZX= -18.4638 XY= 5.7741 YY= 124.4852 ZY= -8.2941 XZ= -22.7642 YZ= -8.3906 ZZ= 128.9344 Eigenvalues: 115.0331 126.5498 170.8837 6 C Isotropic = 148.6276 Anisotropy = 59.8881 XX= 168.0165 YX= 6.5235 ZX= -30.9606 XY= 10.8002 YY= 139.3660 ZY= -10.5788 XZ= -25.9966 YZ= -9.2547 ZZ= 138.5003 Eigenvalues: 120.2382 137.0915 188.5529 7 O Isotropic = 276.5512 Anisotropy = 38.1595 XX= 276.0346 YX= 0.2715 ZX= -14.4137 XY= -6.7714 YY= 268.1189 ZY= 3.6584 XZ= -26.7437 YZ= -3.9653 ZZ= 285.5002 Eigenvalues: 258.8904 268.7725 301.9909 8 O Isotropic = 315.3836 Anisotropy = 49.3958 XX= 345.7448 YX= 12.8073 ZX= -9.7659 XY= -6.0942 YY= 297.6911 ZY= 2.5474 XZ= -11.8693 YZ= 28.8599 ZZ= 302.7148 Eigenvalues: 282.8174 315.0193 348.3141 9 O Isotropic = 313.3986 Anisotropy = 85.8918 XX= 355.3767 YX= -33.9968 ZX= -5.3354 XY= -16.2471 YY= 285.3090 ZY= 13.5153 XZ= -36.1325 YZ= 5.3916 ZZ= 299.5099 Eigenvalues: 276.8131 292.7228 370.6598 10 O Isotropic = 329.1307 Anisotropy = 43.2628 XX= 310.3632 YX= -22.5334 ZX= -25.4392 XY= -4.7325 YY= 335.9329 ZY= -21.6294 XZ= 7.9082 YZ= -16.6654 ZZ= 341.0961 Eigenvalues: 298.0889 331.3307 357.9726 11 O Isotropic = 281.0774 Anisotropy = 37.6573 XX= 286.0544 YX= -3.1486 ZX= -12.6437 XY= 9.5764 YY= 302.8990 ZY= 3.4999 XZ= -20.5046 YZ= 22.3815 ZZ= 254.2788 Eigenvalues: 244.2482 292.8017 306.1823 12 O Isotropic = 333.4341 Anisotropy = 96.4723 XX= 309.7088 YX= 28.2649 ZX= 6.6300 XY= 60.4389 YY= 373.2688 ZY= -2.5040 XZ= 7.7118 YZ= 21.4032 ZZ= 317.3246 Eigenvalues: 286.7813 315.7719 397.7490 13 C Isotropic = 120.5468 Anisotropy = 25.0833 XX= 110.0221 YX= -8.2546 ZX= -20.0273 XY= -9.4859 YY= 130.3709 ZY= 0.2551 XZ= -11.8809 YZ= -0.2913 ZZ= 121.2474 Eigenvalues: 97.1067 127.2647 137.2690 14 C Isotropic = 136.5154 Anisotropy = 24.3484 XX= 139.2666 YX= 4.3755 ZX= -3.9900 XY= -5.8129 YY= 141.1675 ZY= 12.6746 XZ= -15.1594 YZ= 14.1835 ZZ= 129.1122 Eigenvalues: 117.5861 139.2125 152.7477 15 C Isotropic = 141.3193 Anisotropy = 25.2584 XX= 143.2309 YX= 3.0288 ZX= -2.1742 XY= 11.8366 YY= 154.1903 ZY= 1.4443 XZ= 1.2675 YZ= 4.8163 ZZ= 126.5366 Eigenvalues: 126.0800 139.7197 158.1582 16 C Isotropic = 132.9979 Anisotropy = 51.7314 XX= 150.1385 YX= -21.8767 ZX= 20.6370 XY= -9.1020 YY= 120.8126 ZY= -1.6582 XZ= 22.3432 YZ= -1.0035 ZZ= 128.0427 Eigenvalues: 109.0545 122.4537 167.4856 17 C Isotropic = 140.2456 Anisotropy = 38.3755 XX= 159.5914 YX= -8.2974 ZX= 18.4894 XY= 1.6779 YY= 141.5888 ZY= 7.0519 XZ= 15.0310 YZ= 0.1722 ZZ= 119.5565 Eigenvalues: 112.7546 142.1529 165.8292 18 C Isotropic = 147.4964 Anisotropy = 49.2702 XX= 144.4819 YX= 23.0924 ZX= -4.5453 XY= 19.3654 YY= 167.7742 ZY= 2.7988 XZ= -2.0496 YZ= 1.7452 ZZ= 130.2332 Eigenvalues: 126.9905 135.1555 180.3432 19 O Isotropic = 281.9695 Anisotropy = 74.9191 XX= 252.9640 YX= 6.1326 ZX= -4.1181 XY= 25.6824 YY= 328.5645 ZY= -21.7721 XZ= -14.7147 YZ= 19.3398 ZZ= 264.3800 Eigenvalues: 245.4578 268.5351 331.9156 20 O Isotropic = 315.7109 Anisotropy = 68.4322 XX= 340.5271 YX= -38.7832 ZX= 1.8578 XY= -16.2165 YY= 296.1886 ZY= -17.7350 XZ= 26.5042 YZ= -13.7059 ZZ= 310.4171 Eigenvalues: 280.4111 305.3893 361.3324 21 O Isotropic = 313.5006 Anisotropy = 36.5089 XX= 303.3599 YX= -25.7836 ZX= -10.2396 XY= 0.8874 YY= 332.8959 ZY= 5.1488 XZ= -34.8935 YZ= -15.6229 ZZ= 304.2459 Eigenvalues: 278.3166 324.3453 337.8399 22 O Isotropic = 267.2219 Anisotropy = 58.1306 XX= 238.2462 YX= -19.0333 ZX= -24.6753 XY= -14.2928 YY= 265.1655 ZY= 24.8254 XZ= 7.1391 YZ= 1.9598 ZZ= 298.2541 Eigenvalues: 230.2122 265.4778 305.9757 23 O Isotropic = 322.0593 Anisotropy = 104.9728 XX= 283.2522 YX= -41.9446 ZX= -21.1279 XY= -7.8641 YY= 347.6528 ZY= 30.5009 XZ= -15.0104 YZ= 52.4424 ZZ= 335.2730 Eigenvalues: 274.3668 299.7700 392.0412 24 H Isotropic = 28.5920 Anisotropy = 5.7376 XX= 31.9786 YX= 1.9941 ZX= -0.6042 XY= 1.0662 YY= 26.6025 ZY= 2.1006 XZ= 0.5464 YZ= 1.2495 ZZ= 27.1949 Eigenvalues: 24.9871 28.3718 32.4171 25 H Isotropic = 28.1909 Anisotropy = 3.2673 XX= 28.8575 YX= 1.8849 ZX= 0.5018 XY= 1.5208 YY= 26.8108 ZY= 1.6751 XZ= 0.1731 YZ= 0.5835 ZZ= 28.9044 Eigenvalues: 25.6322 28.5714 30.3691 26 H Isotropic = 28.8045 Anisotropy = 3.8198 XX= 28.3358 YX= -1.9604 ZX= 0.4228 XY= -1.8939 YY= 27.9352 ZY= 0.9797 XZ= 0.7666 YZ= 2.8682 ZZ= 30.1424 Eigenvalues: 25.4604 29.6020 31.3510 27 H Isotropic = 28.6124 Anisotropy = 8.4688 XX= 30.1947 YX= -0.8348 ZX= -3.8298 XY= -0.3759 YY= 26.6077 ZY= 0.2243 XZ= -5.3540 YZ= -0.5691 ZZ= 29.0348 Eigenvalues: 24.8277 26.7512 34.2583 28 H Isotropic = 28.9559 Anisotropy = 5.4966 XX= 28.2305 YX= 0.6541 ZX= -1.9510 XY= 1.2759 YY= 26.5708 ZY= -0.8864 XZ= 0.1357 YZ= -1.6387 ZZ= 32.0664 Eigenvalues: 26.0176 28.2297 32.6203 29 H Isotropic = 28.0654 Anisotropy = 6.8651 XX= 31.6511 YX= -2.3811 ZX= -0.0840 XY= -1.2141 YY= 29.2691 ZY= -2.9658 XZ= -2.2152 YZ= -3.1038 ZZ= 23.2760 Eigenvalues: 21.6934 29.8607 32.6421 30 H Isotropic = 27.4870 Anisotropy = 4.2136 XX= 25.0236 YX= 1.6066 ZX= -2.1998 XY= 1.4842 YY= 28.8077 ZY= 1.3570 XZ= -0.1414 YZ= 1.7428 ZZ= 28.6297 Eigenvalues: 23.8912 28.2737 30.2961 31 H Isotropic = 31.4070 Anisotropy = 18.1823 XX= 40.4054 YX= 1.1854 ZX= -7.1891 XY= 1.3012 YY= 28.9513 ZY= -2.4574 XZ= -7.0591 YZ= -3.5301 ZZ= 24.8643 Eigenvalues: 21.3504 29.3421 43.5285 32 H Isotropic = 32.2606 Anisotropy = 21.8064 XX= 39.6641 YX= -9.8403 ZX= -5.0977 XY= -9.1979 YY= 29.2360 ZY= 1.2531 XZ= -4.9503 YZ= 2.6315 ZZ= 27.8817 Eigenvalues: 23.3524 26.6312 46.7982 33 H Isotropic = 30.1476 Anisotropy = 18.5650 XX= 25.1263 YX= -2.3041 ZX= 10.1716 XY= -4.1068 YY= 35.1917 ZY= -4.9028 XZ= 8.3113 YZ= -5.9048 ZZ= 30.1249 Eigenvalues: 18.0161 29.9025 42.5243 34 H Isotropic = 32.7732 Anisotropy = 22.0980 XX= 33.5175 YX= 10.9807 ZX= -1.5235 XY= 10.4889 YY= 39.1879 ZY= 2.5919 XZ= -1.1029 YZ= 2.0431 ZZ= 25.6140 Eigenvalues: 22.9503 27.8640 47.5052 35 H Isotropic = 27.1740 Anisotropy = 9.5020 XX= 30.1889 YX= -2.6292 ZX= 2.9939 XY= -3.2856 YY= 24.4217 ZY= -1.1530 XZ= 4.0739 YZ= -1.1049 ZZ= 26.9113 Eigenvalues: 23.1232 24.8901 33.5086 36 H Isotropic = 28.9621 Anisotropy = 3.1430 XX= 26.7179 YX= -2.3856 ZX= -0.7020 XY= -1.6995 YY= 29.2936 ZY= 0.1970 XZ= -0.6894 YZ= -1.3296 ZZ= 30.8748 Eigenvalues: 25.4474 30.3815 31.0574 37 H Isotropic = 27.6277 Anisotropy = 3.9794 XX= 27.9891 YX= 1.8320 ZX= -1.5760 XY= 0.7456 YY= 26.6424 ZY= -1.5172 XZ= -1.0354 YZ= -0.8839 ZZ= 28.2516 Eigenvalues: 25.7778 26.8247 30.2806 38 H Isotropic = 29.0699 Anisotropy = 4.4947 XX= 31.8762 YX= 0.2602 ZX= 1.7508 XY= -1.1636 YY= 27.2252 ZY= -0.8192 XZ= -0.3782 YZ= -0.6488 ZZ= 28.1084 Eigenvalues: 26.8095 28.3338 32.0664 39 H Isotropic = 27.8815 Anisotropy = 3.3003 XX= 28.9652 YX= -0.9814 ZX= 0.5851 XY= -1.8713 YY= 27.6826 ZY= -2.0052 XZ= -1.1502 YZ= -1.3533 ZZ= 26.9966 Eigenvalues: 25.2641 28.2987 30.0816 40 H Isotropic = 28.3334 Anisotropy = 4.4331 XX= 26.1286 YX= 2.5990 ZX= -2.1520 XY= 1.5739 YY= 28.1209 ZY= -0.2472 XZ= -1.0239 YZ= 0.8530 ZZ= 30.7506 Eigenvalues: 24.4493 29.2620 31.2888 41 H Isotropic = 27.9711 Anisotropy = 11.1550 XX= 34.1923 YX= 0.1343 ZX= 3.5049 XY= 2.1787 YY= 28.2605 ZY= 2.8770 XZ= 3.0590 YZ= 1.9695 ZZ= 21.4605 Eigenvalues: 20.1188 28.3867 35.4078 42 H Isotropic = 31.5924 Anisotropy = 18.4849 XX= 33.2012 YX= 8.6483 ZX= -3.9233 XY= 9.2281 YY= 35.8379 ZY= -0.2665 XZ= -2.2269 YZ= -1.1596 ZZ= 25.7382 Eigenvalues: 23.5866 27.2749 43.9157 43 H Isotropic = 32.2679 Anisotropy = 20.9650 XX= 36.6300 YX= -10.0309 ZX= 5.1792 XY= -10.1711 YY= 32.9347 ZY= -0.8523 XZ= 5.0732 YZ= -1.6277 ZZ= 27.2389 Eigenvalues: 22.8884 27.6707 46.2445 44 H Isotropic = 30.8484 Anisotropy = 20.1714 XX= 31.2952 YX= -3.8605 ZX= -3.6452 XY= -3.8107 YY= 38.0739 ZY= 9.2098 XZ= -2.1695 YZ= 9.4904 ZZ= 23.1760 Eigenvalues: 18.5930 29.6561 44.2959 45 H Isotropic = 33.0269 Anisotropy = 21.2383 XX= 27.6406 YX= -0.5361 ZX= -3.2469 XY= -0.8917 YY= 41.5728 ZY= 9.6378 XZ= -3.9625 YZ= 9.3905 ZZ= 29.8672 Eigenvalues: 22.8359 29.0590 47.1857 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.13894 -19.12938 -19.12561 -19.12133 -19.11956 Alpha occ. eigenvalues -- -19.11948 -19.10624 -19.10000 -19.09683 -19.09226 Alpha occ. eigenvalues -- -19.08979 -10.27684 -10.27664 -10.23554 -10.23395 Alpha occ. eigenvalues -- -10.22889 -10.22884 -10.22551 -10.22207 -10.22111 Alpha occ. eigenvalues -- -10.21990 -10.21968 -10.20828 -1.11748 -1.10962 Alpha occ. eigenvalues -- -1.07311 -1.06360 -1.05925 -1.04544 -1.04196 Alpha occ. eigenvalues -- -1.03531 -1.03171 -1.02764 -1.02692 -0.82775 Alpha occ. eigenvalues -- -0.80438 -0.79704 -0.78526 -0.72101 -0.69701 Alpha occ. eigenvalues -- -0.67737 -0.64501 -0.62869 -0.62018 -0.59974 Alpha occ. eigenvalues -- -0.58607 -0.55999 -0.55582 -0.54808 -0.54475 Alpha occ. eigenvalues -- -0.53641 -0.53127 -0.52003 -0.51285 -0.50302 Alpha occ. eigenvalues -- -0.49716 -0.48658 -0.47053 -0.46437 -0.45961 Alpha occ. eigenvalues -- -0.45448 -0.44047 -0.43701 -0.42480 -0.41804 Alpha occ. eigenvalues -- -0.41327 -0.40972 -0.39739 -0.39036 -0.38114 Alpha occ. eigenvalues -- -0.36849 -0.36682 -0.34679 -0.33887 -0.33562 Alpha occ. eigenvalues -- -0.33068 -0.32724 -0.32408 -0.31111 -0.31017 Alpha occ. eigenvalues -- -0.29850 -0.29194 -0.29067 -0.28293 -0.28054 Alpha occ. eigenvalues -- -0.26446 -0.26118 -0.25868 -0.25042 -0.24916 Alpha occ. eigenvalues -- -0.24471 Alpha virt. eigenvalues -- 0.08506 0.09499 0.10206 0.10688 0.11178 Alpha virt. eigenvalues -- 0.11693 0.12145 0.13691 0.14590 0.15475 Alpha virt. eigenvalues -- 0.16225 0.16803 0.17388 0.17555 0.18098 Alpha virt. eigenvalues -- 0.18424 0.19682 0.20073 0.20577 0.20902 Alpha virt. eigenvalues -- 0.21267 0.21583 0.21944 0.22543 0.22627 Alpha virt. eigenvalues -- 0.23378 0.24048 0.24773 0.24922 0.25566 Alpha virt. eigenvalues -- 0.26229 0.27420 0.27727 0.28080 0.28791 Alpha virt. eigenvalues -- 0.29358 0.30013 0.30859 0.31192 0.32445 Alpha virt. eigenvalues -- 0.32966 0.34808 0.36072 0.36956 0.38370 Alpha virt. eigenvalues -- 0.40902 0.67343 0.68976 0.69439 0.71945 Alpha virt. eigenvalues -- 0.72378 0.73332 0.73539 0.74790 0.74988 Alpha virt. eigenvalues -- 0.75835 0.76672 0.77530 0.78227 0.78452 Alpha virt. eigenvalues -- 0.78936 0.79543 0.80188 0.81001 0.81351 Alpha virt. eigenvalues -- 0.82683 0.83412 0.84925 0.85346 0.86369 Alpha virt. eigenvalues -- 0.87563 0.89190 0.90402 0.91669 0.92815 Alpha virt. eigenvalues -- 0.93870 0.95707 0.96733 0.97182 0.99352 Alpha virt. eigenvalues -- 1.01692 1.01920 1.02867 1.03522 1.04735 Alpha virt. eigenvalues -- 1.05571 1.05668 1.06042 1.07329 1.07933 Alpha virt. eigenvalues -- 1.08422 1.09496 1.10446 1.11733 1.12056 Alpha virt. eigenvalues -- 1.13523 1.14062 1.15962 1.17436 1.19872 Alpha virt. eigenvalues -- 1.26858 1.30338 1.36267 1.38616 1.43355 Alpha virt. eigenvalues -- 1.44774 1.52953 1.53777 1.55883 1.56255 Alpha virt. eigenvalues -- 1.58003 1.59113 1.59444 1.59833 1.61646 Alpha virt. eigenvalues -- 1.62149 1.62672 1.63772 1.64518 1.64886 Alpha virt. eigenvalues -- 1.66095 1.66391 1.67308 1.68639 1.69775 Alpha virt. eigenvalues -- 1.70712 1.71862 1.72693 1.73141 1.74686 Alpha virt. eigenvalues -- 1.75443 1.76693 1.78353 1.79991 1.81328 Alpha virt. eigenvalues -- 1.84213 1.87826 1.88129 1.90381 1.94724 Alpha virt. eigenvalues -- 1.96197 1.99369 2.00428 2.01477 2.02923 Alpha virt. eigenvalues -- 2.04213 2.05486 2.08287 2.08514 2.09734 Alpha virt. eigenvalues -- 2.09857 2.10607 2.11357 2.12181 2.12590 Alpha virt. eigenvalues -- 2.13497 2.14193 2.15302 2.16161 2.16697 Alpha virt. eigenvalues -- 2.17151 2.18272 2.20533 2.22045 2.23592 Alpha virt. eigenvalues -- 2.25257 2.26022 2.26866 2.27701 2.28078 Alpha virt. eigenvalues -- 2.29291 2.31082 2.33447 2.36759 2.39067 Alpha virt. eigenvalues -- 2.41076 2.42556 2.43666 2.45245 2.45512 Alpha virt. eigenvalues -- 2.46102 2.47499 2.48908 2.51977 2.53898 Alpha virt. eigenvalues -- 2.55258 2.57377 2.58056 2.59253 2.60965 Alpha virt. eigenvalues -- 2.61336 2.62042 2.62901 2.63836 2.64509 Alpha virt. eigenvalues -- 2.66364 2.67093 2.68245 2.68890 2.69502 Alpha virt. eigenvalues -- 2.70647 2.72362 2.77062 2.80549 2.80734 Alpha virt. eigenvalues -- 2.81119 2.81827 2.82140 2.84082 2.84828 Alpha virt. eigenvalues -- 2.85359 2.86836 2.88212 2.89434 2.93103 Alpha virt. eigenvalues -- 3.23139 3.25130 3.29182 3.31061 3.33616 Alpha virt. eigenvalues -- 3.37662 3.40428 3.43043 3.48325 3.57979 Alpha virt. eigenvalues -- 3.62034 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.403343 2 C 0.053873 3 C 0.013840 4 C 0.085213 5 C 0.031259 6 C -0.017184 7 O -0.556089 8 O -0.474685 9 O -0.461463 10 O -0.484231 11 O -0.513870 12 O -0.492775 13 C 0.311641 14 C 0.022662 15 C 0.101210 16 C 0.058828 17 C 0.030748 18 C -0.012163 19 O -0.471149 20 O -0.475331 21 O -0.471064 22 O -0.528399 23 O -0.483060 24 H 0.120699 25 H 0.191796 26 H 0.159638 27 H 0.151558 28 H 0.154996 29 H 0.151668 30 H 0.170323 31 H 0.265089 32 H 0.262590 33 H 0.257083 34 H 0.260308 35 H 0.150191 36 H 0.161763 37 H 0.186466 38 H 0.176123 39 H 0.188843 40 H 0.138433 41 H 0.134253 42 H 0.269772 43 H 0.262256 44 H 0.259428 45 H 0.255570 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.524041 2 C 0.245670 3 C 0.173478 4 C 0.236770 5 C 0.186256 6 C 0.304808 7 O -0.556089 8 O -0.209596 9 O -0.198873 10 O -0.227148 11 O -0.513870 12 O -0.232468 13 C 0.461832 14 C 0.184424 15 C 0.287676 16 C 0.234950 17 C 0.219591 18 C 0.260524 19 O -0.201377 20 O -0.213075 21 O -0.211636 22 O -0.528399 23 O -0.227490 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 8959.8621 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6743 Y= 0.1068 Z= 3.0327 Tot= 3.1086 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C12H22O11\MILO\09-Jan-2007\0\\# T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\alpha_lactose_3542\\ 0,1\C,0,0.7004588486,0.3495290656,0.7318533046\C,0,2.1347155343,0.0578 452643,1.1942915212\C,0,2.5481638658,1.0801064178,2.2468411489\C,0,2.2 671851452,2.5196020843,1.764548834\C,0,0.8439102157,2.6455904559,1.204 4805162\C,0,0.5786787236,3.9939411161,0.544930041\O,0,0.4003915931,-0. 5843471825,-0.261570019\O,0,2.2164500923,-1.2416130359,1.7615344406\O, 0,3.954647105,0.9287767812,2.4777566664\O,0,3.2020043659,2.8650258142, 0.7566870843\O,0,0.5829549872,1.6543633706,0.2151110413\O,0,0.62870249 49,4.9838568135,1.5702841127\C,0,-2.8751160133,-2.4486054396,-2.057980 3711\C,0,-2.6196924236,-0.9946458737,-2.4724905582\C,0,-1.2226424062,- 0.5263038337,-2.0521815021\C,0,-0.9857436652,-0.7956630153,-0.56486530 71\C,0,-1.3368319888,-2.2614979314,-0.2319439654\C,0,-1.2722505561,-2. 5833185561,1.2520291382\O,0,-2.0422214906,-3.2931742026,-2.8098391275\ O,0,-2.7006372862,-0.7643312984,-3.8749738763\O,0,-1.0921491254,0.8603 890267,-2.304126526\O,0,-2.6715545631,-2.5706456925,-0.6630608231\O,0, -1.337379953,-3.9979683194,1.3924828972\H,0,0.0111896113,0.2336957491, 1.5915578566\H,0,2.7920469378,0.1616811149,0.3206295451\H,0,1.98398518 44,0.8714644773,3.1673767046\H,0,2.3509558176,3.2094729437,2.621125208 4\H,0,0.1399724449,2.5280433841,2.0482513443\H,0,-0.4097297291,3.95658 28745,0.0652640735\H,0,1.3368867811,4.1618813398,-0.2279165142\H,0,1.9 97519922,-1.8571775634,1.0433381708\H,0,4.1545576427,1.2927252087,3.35 42782743\H,0,4.0342332725,2.4377825893,1.0303215692\H,0,0.8114249109,5 .8359709099,1.1498781564\H,0,-3.934011829,-2.714360778,-2.1961729494\H ,0,-3.3554417712,-0.3772670549,-1.934786849\H,0,-0.4801447632,-1.10233 51012,-2.6241347856\H,0,-1.6061242144,-0.1071466144,0.0227656905\H,0,- 0.6215769277,-2.9093760043,-0.7546160303\H,0,-2.1141705086,-2.08633020 27,1.7598090388\H,0,-0.3338585041,-2.1877929694,1.6643647785\H,0,-2.19 43073299,-4.1975367528,-2.4884822431\H,0,-3.6233844893,-0.8649867856,- 4.1539246678\H,0,-1.3401790704,0.9737793157,-3.2371192418\H,0,-1.29452 08281,-4.2009052045,2.3388291035\\Version=IA64L-G03RevC.02\State=1-A\H F=-1289.500497\RMSD=7.262e-09\Dipole=-1.0026895,0.0412145,0.6990901\PG =C01 [X(C12H22O11)]\\@ I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE Job cpu time: 0 days 0 hours 4 minutes 11.5 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 03 at Tue Jan 9 22:29:22 2007.