Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-19990.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 19991. 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 26-Sep-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ----------------- D_cellobiose_3485 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.4049 0.3393 -0.63 C 2.7252 -0.4663 -0.3932 O 0.4443 -0.2271 0.286 C 1.6267 1.8656 -0.4084 O 3.8686 0.1467 -1.0232 C 2.6868 -1.9289 -0.9004 C -0.95 0.1236 0.3373 C 2.9523 2.4121 -1.0056 O 0.5462 2.6173 -0.9613 C 4.1493 1.5041 -0.6429 O 2.4945 -1.9933 -2.3103 O -1.3224 -0.4813 1.5912 C -1.7885 -0.4414 -0.8426 O 3.2115 3.7347 -0.5403 O 5.3129 1.9278 -1.345 C -2.7092 -0.4477 1.9831 C -3.3038 -0.5152 -0.5023 O -1.594 0.3605 -2.0044 C -3.5695 -1.1451 0.8932 C -2.8241 -1.1265 3.37 O -3.9967 -1.2514 -1.5088 O -4.955 -1.0594 1.2221 O -2.0605 -0.4459 4.3588 H 1.0872 0.1783 -1.6628 H 2.9222 -0.5105 0.6848 H 1.6317 2.0537 0.6678 H 1.8873 -2.4896 -0.4107 H 3.6304 -2.4284 -0.6673 H -1.0936 1.2016 0.4366 H 2.8674 2.4482 -2.0959 H 0.5596 2.4238 -1.9231 H 4.3738 1.5623 0.4267 H 2.5028 -2.9484 -2.5287 H -1.4272 -1.4472 -1.069 H 2.4402 4.2675 -0.8255 H 6.0295 1.3281 -1.0479 H -3.032 0.5928 2.0941 H -3.7168 0.4967 -0.5088 H -2.1453 -0.0495 -2.7043 H -3.3004 -2.2044 0.8562 H -2.4681 -2.1573 3.3193 H -3.8618 -1.1393 3.7091 H -3.6072 -2.1516 -1.4823 H -5.42 -1.5701 0.527 H -2.2091 -0.9588 5.1817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5647 estimate D2E/DX2 ! ! R2 R(1,3) 1.4431 estimate D2E/DX2 ! ! R3 R(1,4) 1.5582 estimate D2E/DX2 ! ! R4 R(1,24) 1.0925 estimate D2E/DX2 ! ! R5 R(2,5) 1.4422 estimate D2E/DX2 ! ! R6 R(2,6) 1.5485 estimate D2E/DX2 ! ! R7 R(2,25) 1.0967 estimate D2E/DX2 ! ! R8 R(3,7) 1.4386 estimate D2E/DX2 ! ! R9 R(4,8) 1.5532 estimate D2E/DX2 ! ! R10 R(4,9) 1.4277 estimate D2E/DX2 ! ! R11 R(4,26) 1.0925 estimate D2E/DX2 ! ! R12 R(5,10) 1.4373 estimate D2E/DX2 ! ! R13 R(6,11) 1.4244 estimate D2E/DX2 ! ! R14 R(6,27) 1.0924 estimate D2E/DX2 ! ! R15 R(6,28) 1.0928 estimate D2E/DX2 ! ! R16 R(7,12) 1.4411 estimate D2E/DX2 ! ! R17 R(7,13) 1.5539 estimate D2E/DX2 ! ! R18 R(7,29) 1.092 estimate D2E/DX2 ! ! R19 R(8,10) 1.5456 estimate D2E/DX2 ! ! R20 R(8,14) 1.4258 estimate D2E/DX2 ! ! R21 R(8,30) 1.0942 estimate D2E/DX2 ! ! R22 R(9,31) 0.9812 estimate D2E/DX2 ! ! R23 R(10,15) 1.4235 estimate D2E/DX2 ! ! R24 R(10,32) 1.0945 estimate D2E/DX2 ! ! R25 R(11,33) 0.9798 estimate D2E/DX2 ! ! R26 R(12,16) 1.4415 estimate D2E/DX2 ! ! R27 R(13,17) 1.5548 estimate D2E/DX2 ! ! R28 R(13,18) 1.425 estimate D2E/DX2 ! ! R29 R(13,34) 1.0924 estimate D2E/DX2 ! ! R30 R(14,35) 0.9799 estimate D2E/DX2 ! ! R31 R(15,36) 0.9805 estimate D2E/DX2 ! ! R32 R(16,19) 1.5538 estimate D2E/DX2 ! ! R33 R(16,20) 1.5484 estimate D2E/DX2 ! ! R34 R(16,37) 1.0951 estimate D2E/DX2 ! ! R35 R(17,19) 1.554 estimate D2E/DX2 ! ! R36 R(17,21) 1.4266 estimate D2E/DX2 ! ! R37 R(17,38) 1.093 estimate D2E/DX2 ! ! R38 R(18,39) 0.9808 estimate D2E/DX2 ! ! R39 R(19,22) 1.4266 estimate D2E/DX2 ! ! R40 R(19,40) 1.0936 estimate D2E/DX2 ! ! R41 R(20,23) 1.4227 estimate D2E/DX2 ! ! R42 R(20,41) 1.0917 estimate D2E/DX2 ! ! R43 R(20,42) 1.0918 estimate D2E/DX2 ! ! R44 R(21,43) 0.9812 estimate D2E/DX2 ! ! R45 R(22,44) 0.9799 estimate D2E/DX2 ! ! R46 R(23,45) 0.981 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.28 estimate D2E/DX2 ! ! A2 A(2,1,4) 111.2658 estimate D2E/DX2 ! ! A3 A(2,1,24) 108.2147 estimate D2E/DX2 ! ! A4 A(3,1,4) 112.8882 estimate D2E/DX2 ! ! A5 A(3,1,24) 110.4044 estimate D2E/DX2 ! ! A6 A(4,1,24) 108.6749 estimate D2E/DX2 ! ! A7 A(1,2,5) 112.5834 estimate D2E/DX2 ! ! A8 A(1,2,6) 114.5697 estimate D2E/DX2 ! ! A9 A(1,2,25) 108.7276 estimate D2E/DX2 ! ! A10 A(5,2,6) 106.143 estimate D2E/DX2 ! ! A11 A(5,2,25) 107.703 estimate D2E/DX2 ! ! A12 A(6,2,25) 106.758 estimate D2E/DX2 ! ! A13 A(1,3,7) 124.8953 estimate D2E/DX2 ! ! A14 A(1,4,8) 114.2962 estimate D2E/DX2 ! ! A15 A(1,4,9) 110.6675 estimate D2E/DX2 ! ! A16 A(1,4,26) 108.0226 estimate D2E/DX2 ! ! A17 A(8,4,9) 108.165 estimate D2E/DX2 ! ! A18 A(8,4,26) 108.3161 estimate D2E/DX2 ! ! A19 A(9,4,26) 107.1156 estimate D2E/DX2 ! ! A20 A(2,5,10) 116.1451 estimate D2E/DX2 ! ! A21 A(2,6,11) 111.7312 estimate D2E/DX2 ! ! A22 A(2,6,27) 110.8612 estimate D2E/DX2 ! ! A23 A(2,6,28) 109.9038 estimate D2E/DX2 ! ! A24 A(11,6,27) 108.7654 estimate D2E/DX2 ! ! A25 A(11,6,28) 107.8808 estimate D2E/DX2 ! ! A26 A(27,6,28) 107.5607 estimate D2E/DX2 ! ! A27 A(3,7,12) 100.3202 estimate D2E/DX2 ! ! A28 A(3,7,13) 114.0339 estimate D2E/DX2 ! ! A29 A(3,7,29) 111.7971 estimate D2E/DX2 ! ! A30 A(12,7,13) 111.6305 estimate D2E/DX2 ! ! A31 A(12,7,29) 107.5324 estimate D2E/DX2 ! ! A32 A(13,7,29) 110.9174 estimate D2E/DX2 ! ! A33 A(4,8,10) 111.3481 estimate D2E/DX2 ! ! A34 A(4,8,14) 110.8579 estimate D2E/DX2 ! ! A35 A(4,8,30) 109.1782 estimate D2E/DX2 ! ! A36 A(10,8,14) 109.1219 estimate D2E/DX2 ! ! A37 A(10,8,30) 108.2587 estimate D2E/DX2 ! ! A38 A(14,8,30) 107.9796 estimate D2E/DX2 ! ! A39 A(4,9,31) 105.3942 estimate D2E/DX2 ! ! A40 A(5,10,8) 109.9665 estimate D2E/DX2 ! ! A41 A(5,10,15) 108.0726 estimate D2E/DX2 ! ! A42 A(5,10,32) 110.4173 estimate D2E/DX2 ! ! A43 A(8,10,15) 110.0264 estimate D2E/DX2 ! ! A44 A(8,10,32) 110.9137 estimate D2E/DX2 ! ! A45 A(15,10,32) 107.3683 estimate D2E/DX2 ! ! A46 A(6,11,33) 105.2816 estimate D2E/DX2 ! ! A47 A(7,12,16) 118.3833 estimate D2E/DX2 ! ! A48 A(7,13,17) 112.1467 estimate D2E/DX2 ! ! A49 A(7,13,18) 109.9263 estimate D2E/DX2 ! ! A50 A(7,13,34) 108.2806 estimate D2E/DX2 ! ! A51 A(17,13,18) 109.7659 estimate D2E/DX2 ! ! A52 A(17,13,34) 108.904 estimate D2E/DX2 ! ! A53 A(18,13,34) 107.6979 estimate D2E/DX2 ! ! A54 A(8,14,35) 105.4446 estimate D2E/DX2 ! ! A55 A(10,15,36) 105.4207 estimate D2E/DX2 ! ! A56 A(12,16,19) 109.3597 estimate D2E/DX2 ! ! A57 A(12,16,20) 107.7395 estimate D2E/DX2 ! ! A58 A(12,16,37) 109.469 estimate D2E/DX2 ! ! A59 A(19,16,20) 112.9813 estimate D2E/DX2 ! ! A60 A(19,16,37) 109.5334 estimate D2E/DX2 ! ! A61 A(20,16,37) 107.691 estimate D2E/DX2 ! ! A62 A(13,17,19) 112.4844 estimate D2E/DX2 ! ! A63 A(13,17,21) 110.0868 estimate D2E/DX2 ! ! A64 A(13,17,38) 108.8462 estimate D2E/DX2 ! ! A65 A(19,17,21) 109.9595 estimate D2E/DX2 ! ! A66 A(19,17,38) 108.4224 estimate D2E/DX2 ! ! A67 A(21,17,38) 106.8612 estimate D2E/DX2 ! ! A68 A(13,18,39) 105.6552 estimate D2E/DX2 ! ! A69 A(16,19,17) 110.6896 estimate D2E/DX2 ! ! A70 A(16,19,22) 110.4289 estimate D2E/DX2 ! ! A71 A(16,19,40) 108.7991 estimate D2E/DX2 ! ! A72 A(17,19,22) 110.4109 estimate D2E/DX2 ! ! A73 A(17,19,40) 108.6744 estimate D2E/DX2 ! ! A74 A(22,19,40) 107.757 estimate D2E/DX2 ! ! A75 A(16,20,23) 111.9001 estimate D2E/DX2 ! ! A76 A(16,20,41) 110.3734 estimate D2E/DX2 ! ! A77 A(16,20,42) 110.7245 estimate D2E/DX2 ! ! A78 A(23,20,41) 107.996 estimate D2E/DX2 ! ! A79 A(23,20,42) 107.4507 estimate D2E/DX2 ! ! A80 A(41,20,42) 108.2578 estimate D2E/DX2 ! ! A81 A(17,21,43) 105.1645 estimate D2E/DX2 ! ! A82 A(19,22,44) 105.4276 estimate D2E/DX2 ! ! A83 A(20,23,45) 104.572 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -167.8089 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 70.7742 estimate D2E/DX2 ! ! D3 D(3,1,2,25) -48.5504 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -45.1951 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -166.612 estimate D2E/DX2 ! ! D6 D(4,1,2,25) 74.0634 estimate D2E/DX2 ! ! D7 D(24,1,2,5) 74.1318 estimate D2E/DX2 ! ! D8 D(24,1,2,6) -47.2851 estimate D2E/DX2 ! ! D9 D(24,1,2,25) -166.6097 estimate D2E/DX2 ! ! D10 D(2,1,3,7) -174.196 estimate D2E/DX2 ! ! D11 D(4,1,3,7) 64.2397 estimate D2E/DX2 ! ! D12 D(24,1,3,7) -57.6222 estimate D2E/DX2 ! ! D13 D(2,1,4,8) 42.1175 estimate D2E/DX2 ! ! D14 D(2,1,4,9) 164.5204 estimate D2E/DX2 ! ! D15 D(2,1,4,26) -78.5109 estimate D2E/DX2 ! ! D16 D(3,1,4,8) 160.2343 estimate D2E/DX2 ! ! D17 D(3,1,4,9) -77.3629 estimate D2E/DX2 ! ! D18 D(3,1,4,26) 39.6059 estimate D2E/DX2 ! ! D19 D(24,1,4,8) -76.9346 estimate D2E/DX2 ! ! D20 D(24,1,4,9) 45.4682 estimate D2E/DX2 ! ! D21 D(24,1,4,26) 162.437 estimate D2E/DX2 ! ! D22 D(1,2,5,10) 57.0666 estimate D2E/DX2 ! ! D23 D(6,2,5,10) -176.833 estimate D2E/DX2 ! ! D24 D(25,2,5,10) -62.7866 estimate D2E/DX2 ! ! D25 D(1,2,6,11) 62.1713 estimate D2E/DX2 ! ! D26 D(1,2,6,27) -59.3283 estimate D2E/DX2 ! ! D27 D(1,2,6,28) -178.1036 estimate D2E/DX2 ! ! D28 D(5,2,6,11) -62.7134 estimate D2E/DX2 ! ! D29 D(5,2,6,27) 175.7869 estimate D2E/DX2 ! ! D30 D(5,2,6,28) 57.0117 estimate D2E/DX2 ! ! D31 D(25,2,6,11) -177.4068 estimate D2E/DX2 ! ! D32 D(25,2,6,27) 61.0935 estimate D2E/DX2 ! ! D33 D(25,2,6,28) -57.6817 estimate D2E/DX2 ! ! D34 D(1,3,7,12) -167.0889 estimate D2E/DX2 ! ! D35 D(1,3,7,13) 73.4752 estimate D2E/DX2 ! ! D36 D(1,3,7,29) -53.3482 estimate D2E/DX2 ! ! D37 D(1,4,8,10) -46.7514 estimate D2E/DX2 ! ! D38 D(1,4,8,14) -168.4399 estimate D2E/DX2 ! ! D39 D(1,4,8,30) 72.7271 estimate D2E/DX2 ! ! D40 D(9,4,8,10) -170.5086 estimate D2E/DX2 ! ! D41 D(9,4,8,14) 67.803 estimate D2E/DX2 ! ! D42 D(9,4,8,30) -51.0301 estimate D2E/DX2 ! ! D43 D(26,4,8,10) 73.7138 estimate D2E/DX2 ! ! D44 D(26,4,8,14) -47.9747 estimate D2E/DX2 ! ! D45 D(26,4,8,30) -166.8077 estimate D2E/DX2 ! ! D46 D(1,4,9,31) -61.9394 estimate D2E/DX2 ! ! D47 D(8,4,9,31) 63.976 estimate D2E/DX2 ! ! D48 D(26,4,9,31) -179.4658 estimate D2E/DX2 ! ! D49 D(2,5,10,8) -60.7506 estimate D2E/DX2 ! ! D50 D(2,5,10,15) 179.1291 estimate D2E/DX2 ! ! D51 D(2,5,10,32) 61.9661 estimate D2E/DX2 ! ! D52 D(2,6,11,33) 178.9264 estimate D2E/DX2 ! ! D53 D(27,6,11,33) -58.3702 estimate D2E/DX2 ! ! D54 D(28,6,11,33) 58.0173 estimate D2E/DX2 ! ! D55 D(3,7,12,16) -175.2757 estimate D2E/DX2 ! ! D56 D(13,7,12,16) -54.1081 estimate D2E/DX2 ! ! D57 D(29,7,12,16) 67.766 estimate D2E/DX2 ! ! D58 D(3,7,13,17) 158.5362 estimate D2E/DX2 ! ! D59 D(3,7,13,18) -79.0579 estimate D2E/DX2 ! ! D60 D(3,7,13,34) 38.3485 estimate D2E/DX2 ! ! D61 D(12,7,13,17) 45.7156 estimate D2E/DX2 ! ! D62 D(12,7,13,18) 168.1215 estimate D2E/DX2 ! ! D63 D(12,7,13,34) -74.4722 estimate D2E/DX2 ! ! D64 D(29,7,13,17) -74.1848 estimate D2E/DX2 ! ! D65 D(29,7,13,18) 48.2211 estimate D2E/DX2 ! ! D66 D(29,7,13,34) 165.6275 estimate D2E/DX2 ! ! D67 D(4,8,10,5) 53.4336 estimate D2E/DX2 ! ! D68 D(4,8,10,15) 172.3625 estimate D2E/DX2 ! ! D69 D(4,8,10,32) -68.9901 estimate D2E/DX2 ! ! D70 D(14,8,10,5) 176.1252 estimate D2E/DX2 ! ! D71 D(14,8,10,15) -64.9458 estimate D2E/DX2 ! ! D72 D(14,8,10,32) 53.7016 estimate D2E/DX2 ! ! D73 D(30,8,10,5) -66.5901 estimate D2E/DX2 ! ! D74 D(30,8,10,15) 52.3389 estimate D2E/DX2 ! ! D75 D(30,8,10,32) 170.9862 estimate D2E/DX2 ! ! D76 D(4,8,14,35) -59.0386 estimate D2E/DX2 ! ! D77 D(10,8,14,35) 177.9766 estimate D2E/DX2 ! ! D78 D(30,8,14,35) 60.5156 estimate D2E/DX2 ! ! D79 D(5,10,15,36) -61.5069 estimate D2E/DX2 ! ! D80 D(8,10,15,36) 178.4104 estimate D2E/DX2 ! ! D81 D(32,10,15,36) 57.6074 estimate D2E/DX2 ! ! D82 D(7,12,16,19) 58.279 estimate D2E/DX2 ! ! D83 D(7,12,16,20) -178.567 estimate D2E/DX2 ! ! D84 D(7,12,16,37) -61.7275 estimate D2E/DX2 ! ! D85 D(7,13,17,19) -46.7473 estimate D2E/DX2 ! ! D86 D(7,13,17,21) -169.7529 estimate D2E/DX2 ! ! D87 D(7,13,17,38) 73.4294 estimate D2E/DX2 ! ! D88 D(18,13,17,19) -169.2442 estimate D2E/DX2 ! ! D89 D(18,13,17,21) 67.7502 estimate D2E/DX2 ! ! D90 D(18,13,17,38) -49.0675 estimate D2E/DX2 ! ! D91 D(34,13,17,19) 73.0773 estimate D2E/DX2 ! ! D92 D(34,13,17,21) -49.9283 estimate D2E/DX2 ! ! D93 D(34,13,17,38) -166.746 estimate D2E/DX2 ! ! D94 D(7,13,18,39) 179.8924 estimate D2E/DX2 ! ! D95 D(17,13,18,39) -56.3032 estimate D2E/DX2 ! ! D96 D(34,13,18,39) 62.1239 estimate D2E/DX2 ! ! D97 D(12,16,19,17) -54.1983 estimate D2E/DX2 ! ! D98 D(12,16,19,22) -176.7785 estimate D2E/DX2 ! ! D99 D(12,16,19,40) 65.1495 estimate D2E/DX2 ! ! D100 D(20,16,19,17) -174.1852 estimate D2E/DX2 ! ! D101 D(20,16,19,22) 63.2346 estimate D2E/DX2 ! ! D102 D(20,16,19,40) -54.8374 estimate D2E/DX2 ! ! D103 D(37,16,19,17) 65.7687 estimate D2E/DX2 ! ! D104 D(37,16,19,22) -56.8115 estimate D2E/DX2 ! ! D105 D(37,16,19,40) -174.8835 estimate D2E/DX2 ! ! D106 D(12,16,20,23) 60.8911 estimate D2E/DX2 ! ! D107 D(12,16,20,41) -59.4063 estimate D2E/DX2 ! ! D108 D(12,16,20,42) -179.2629 estimate D2E/DX2 ! ! D109 D(19,16,20,23) -178.1971 estimate D2E/DX2 ! ! D110 D(19,16,20,41) 61.5055 estimate D2E/DX2 ! ! D111 D(19,16,20,42) -58.3511 estimate D2E/DX2 ! ! D112 D(37,16,20,23) -57.1006 estimate D2E/DX2 ! ! D113 D(37,16,20,41) -177.398 estimate D2E/DX2 ! ! D114 D(37,16,20,42) 62.7454 estimate D2E/DX2 ! ! D115 D(13,17,19,16) 51.1263 estimate D2E/DX2 ! ! D116 D(13,17,19,22) 173.717 estimate D2E/DX2 ! ! D117 D(13,17,19,40) -68.2966 estimate D2E/DX2 ! ! D118 D(21,17,19,16) 174.2032 estimate D2E/DX2 ! ! D119 D(21,17,19,22) -63.2061 estimate D2E/DX2 ! ! D120 D(21,17,19,40) 54.7803 estimate D2E/DX2 ! ! D121 D(38,17,19,16) -69.2949 estimate D2E/DX2 ! ! D122 D(38,17,19,22) 53.2958 estimate D2E/DX2 ! ! D123 D(38,17,19,40) 171.2822 estimate D2E/DX2 ! ! D124 D(13,17,21,43) 61.8785 estimate D2E/DX2 ! ! D125 D(19,17,21,43) -62.5953 estimate D2E/DX2 ! ! D126 D(38,17,21,43) 179.9279 estimate D2E/DX2 ! ! D127 D(16,19,22,44) -176.2135 estimate D2E/DX2 ! ! D128 D(17,19,22,44) 61.0433 estimate D2E/DX2 ! ! D129 D(40,19,22,44) -57.5046 estimate D2E/DX2 ! ! D130 D(16,20,23,45) 179.9782 estimate D2E/DX2 ! ! D131 D(41,20,23,45) -58.3469 estimate D2E/DX2 ! ! D132 D(42,20,23,45) 58.2312 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 1.564691 0.000000 3 O 1.443128 2.391868 0.000000 4 C 1.558170 2.577730 2.501930 0.000000 5 O 2.502303 1.442232 3.685046 2.891144 0.000000 6 C 2.619373 1.548524 3.054910 3.970404 2.391620 7 C 2.554946 3.793245 1.438643 3.198440 5.007035 8 C 2.613814 2.951575 3.863117 1.553231 2.443758 9 O 2.456911 3.818294 3.107532 1.427666 4.140777 10 C 2.981385 2.443949 4.193678 2.559137 1.437343 11 O 3.074355 2.461752 3.750141 4.388782 2.850329 12 O 3.611825 4.507897 2.211197 4.266560 5.846020 13 C 3.294312 4.536085 2.510988 4.144197 5.690453 14 O 3.847154 4.231610 4.902655 2.454083 3.679500 15 O 4.278671 3.651552 5.568395 3.803835 2.315572 16 C 4.936950 5.931260 3.587949 5.465406 7.256625 17 C 4.787310 6.030185 3.840921 5.476026 7.221687 18 O 3.298913 4.683487 3.121838 3.896851 5.554139 19 C 5.410013 6.460561 4.161971 6.144833 7.788881 20 C 6.002750 6.737378 4.582839 6.560380 8.106385 21 O 5.699114 6.858927 4.898263 6.522975 8.003339 22 O 6.770152 7.870606 5.542693 7.384642 9.184333 23 O 6.124840 6.744245 4.786397 6.454818 8.029404 24 H 1.092488 2.170354 2.091767 2.170613 2.854168 25 H 2.180151 1.096744 2.525737 2.918777 2.060303 26 H 2.162149 2.944803 2.599565 1.092526 3.391143 27 H 2.878103 2.190006 2.772462 4.362990 3.354219 28 H 3.551676 2.178154 3.988200 4.745554 2.610468 29 H 2.850210 4.248964 2.104519 2.924885 5.278945 30 H 2.955542 3.378420 4.324591 2.174032 2.729467 31 H 2.594567 3.922129 3.452635 1.935098 4.116368 32 H 3.380342 2.739587 4.320037 2.887203 2.088387 33 H 3.952141 3.281866 4.423283 5.332712 3.702916 34 H 3.377143 4.319872 2.612888 4.553827 5.530652 35 H 4.067041 4.762034 5.041872 2.569996 4.365822 36 H 4.747556 3.816661 5.949151 4.481352 2.462885 37 H 5.212587 6.360323 4.003264 5.439303 7.585173 38 H 5.125551 6.514606 4.297714 5.516970 7.610874 39 H 4.130110 5.407095 3.959730 4.813185 6.247526 40 H 5.551491 6.394517 4.272894 6.514632 7.775241 41 H 6.068782 6.603976 4.626949 6.844477 8.019943 42 H 6.982276 7.789118 5.576040 7.490451 9.154646 43 H 5.661461 6.642715 4.821331 6.684674 7.834573 44 H 7.180788 8.270999 6.020942 7.895251 9.572284 45 H 6.965767 7.461192 5.616386 7.344373 8.755647 6 7 8 9 10 6 C 0.000000 7 C 4.355568 0.000000 8 C 4.350384 4.718957 0.000000 9 O 5.025317 3.184889 2.415241 0.000000 10 C 3.740415 5.373028 1.545582 3.784564 0.000000 11 O 1.424410 4.832766 4.617291 5.183947 4.213121 12 O 4.937337 1.441128 5.778252 4.428120 6.234783 13 C 4.716387 1.553857 5.535722 3.849748 6.251585 14 O 5.699241 5.579275 1.425819 2.920556 2.421894 15 O 4.687025 6.731210 2.433551 4.831570 1.423528 16 C 6.294866 2.475849 7.011659 5.353629 7.598975 17 C 6.168008 2.579412 6.925401 4.984550 7.723085 18 O 4.978495 2.440167 5.086797 3.280497 6.012237 19 C 6.555351 2.963175 7.667659 5.876547 8.304080 20 C 7.017847 3.777866 8.064389 6.643427 8.464735 21 O 6.745245 3.818519 7.871661 5.992039 8.642909 22 O 7.978605 4.268769 8.918484 6.967680 9.640438 23 O 7.238462 4.210701 7.878649 6.669448 8.208600 24 H 2.753228 2.855447 2.983349 2.594900 3.489183 25 H 2.140124 3.939133 3.376381 4.258891 2.706875 26 H 4.408355 3.240323 2.161643 2.037136 2.891073 27 H 1.092424 3.929197 5.051217 5.308685 4.595672 28 H 1.092802 5.338725 4.899460 5.920964 3.966662 29 H 5.087143 1.092046 4.462573 2.578231 5.361420 30 H 4.541018 5.088887 1.094196 2.589185 2.155412 31 H 4.951454 3.560789 2.562607 0.981163 3.920549 32 H 4.098249 5.515496 2.189590 4.205959 1.094455 33 H 1.929922 5.438103 5.590782 6.104264 5.108029 34 H 4.145535 2.161669 5.837657 4.519521 6.323692 35 H 6.201757 5.478820 1.933182 2.515718 3.254343 36 H 4.669416 7.216857 3.262822 5.633482 1.931360 37 H 6.930417 2.764275 6.980676 5.122264 7.739038 38 H 6.858788 2.917237 6.956469 4.782768 7.931479 39 H 5.489571 3.272619 5.910210 4.170617 6.803310 40 H 6.245647 3.348615 7.992160 6.430274 8.455667 41 H 6.665660 4.049624 8.304512 7.085644 8.537849 42 H 8.047057 4.630608 9.015143 7.440104 9.492375 43 H 6.324764 3.943119 8.005101 6.345438 8.615801 44 H 8.239321 4.783880 9.396924 7.439415 10.118838 45 H 7.867838 5.121048 8.734168 7.623426 8.967781 11 12 13 14 15 11 O 0.000000 12 O 5.663618 0.000000 13 C 4.786087 2.478351 0.000000 14 O 6.037961 6.547839 6.521595 0.000000 15 O 4.924450 7.645406 7.503026 2.885881 0.000000 16 C 6.921030 1.441502 2.971920 7.675592 9.004073 17 C 6.250914 2.882679 1.554794 7.778961 8.995883 18 O 4.727556 3.702801 1.425010 6.051582 7.113122 19 C 6.910423 2.444850 2.584600 8.476398 9.661743 20 C 7.829729 2.415681 4.391791 8.680448 9.887909 21 O 6.582438 4.165925 2.444600 8.818012 9.838841 22 O 8.297293 3.696785 3.830357 9.632298 10.997415 23 O 8.223100 2.864551 5.208509 8.323015 9.619502 24 H 2.667507 4.102409 3.053917 4.291927 4.584571 25 H 3.369310 4.340397 4.952617 4.427899 3.972511 26 H 5.098207 4.000700 4.494953 2.604042 4.197434 27 H 2.055112 4.282878 4.230031 6.364920 5.667546 28 H 2.044268 5.781198 5.774372 6.178625 4.718746 29 H 5.534194 2.053680 2.195151 5.089677 6.689148 30 H 4.462280 6.303261 5.621206 2.047774 2.610582 31 H 4.837823 4.932731 3.858811 3.265451 4.813946 32 H 4.864692 6.162715 6.603020 2.646763 2.038239 33 H 0.979787 6.139407 5.248165 7.008553 5.751099 34 H 4.149552 2.832068 1.092441 6.974894 7.542927 35 H 6.434687 6.522936 6.328976 0.979856 3.741187 36 H 5.012143 8.018055 8.018379 3.740388 0.980522 37 H 7.525215 2.080705 3.352621 7.469464 9.123979 38 H 6.930061 3.331612 2.170206 7.647678 9.180564 39 H 5.045923 4.394876 1.935670 6.906401 7.834677 40 H 6.606977 2.724295 2.877487 8.923450 9.803535 41 H 7.506443 2.666071 4.552755 9.048206 9.949256 42 H 8.795740 3.371501 5.050110 9.583572 10.914493 43 H 6.159658 4.178111 2.577144 9.057072 9.809615 44 H 8.418354 4.371308 4.041975 10.187386 11.442676 45 H 8.906408 3.729066 6.061089 9.173502 10.368739 16 17 18 19 20 16 C 0.000000 17 C 2.556427 0.000000 18 O 4.218651 2.438559 0.000000 19 C 1.553823 1.553960 3.816480 0.000000 20 C 1.548374 3.949495 5.710384 2.586601 0.000000 21 O 3.807487 1.426584 2.935440 2.442008 5.019291 22 O 2.448860 2.448708 4.870599 1.426580 3.026336 23 O 2.462674 5.018056 6.431035 3.844001 1.422683 24 H 5.300671 4.594408 2.709007 5.474430 6.506139 25 H 5.779463 6.338163 5.327898 6.525972 6.372576 26 H 5.179810 5.685731 4.518044 6.110287 6.104892 27 H 5.570229 5.554653 4.773091 5.769272 6.192659 28 H 7.151106 7.195185 6.071256 7.478006 7.723685 29 H 2.778852 2.951935 2.629892 3.441739 4.125472 30 H 7.491525 7.028870 4.926556 7.954886 8.663008 31 H 5.847133 5.057890 2.983590 6.141503 7.216021 32 H 7.525382 8.007783 6.555090 8.404978 8.228148 33 H 7.333129 6.613877 5.292209 7.199592 8.154131 34 H 3.458011 2.170576 2.042198 2.920778 4.664644 35 H 7.525800 7.481458 5.738399 8.268414 8.626141 36 H 9.418349 9.529214 7.743959 10.100762 10.194564 37 H 1.095062 2.835989 4.349656 2.179762 2.151078 38 H 2.848985 1.092956 2.600317 2.163980 4.298463 39 H 4.737960 2.531364 0.980761 4.021280 6.206273 40 H 2.169197 2.167702 4.203992 1.093572 2.776314 41 H 2.183184 4.242583 5.953583 2.850192 1.091721 42 H 2.187664 4.293804 6.327432 2.831036 1.091776 43 H 3.964679 1.931387 3.261320 2.580206 5.020846 44 H 3.275431 2.578871 4.977296 1.933669 3.875323 45 H 3.277555 5.805429 7.332048 4.502958 1.920574 21 22 23 24 25 21 O 0.000000 22 O 2.900520 0.000000 23 O 6.231086 4.312006 0.000000 24 H 5.283351 6.809018 6.823292 0.000000 25 H 7.296026 7.914560 6.191102 3.058251 0.000000 26 H 6.880419 7.306385 5.788249 3.040609 2.870680 27 H 6.112317 7.178341 6.519967 3.053785 2.487564 28 H 7.763125 8.896802 7.847186 3.775417 2.451135 29 H 4.269635 4.543076 4.362660 3.195389 4.372590 30 H 7.819693 9.192515 8.621088 2.917042 4.060690 31 H 5.868442 7.241255 7.386635 2.321290 4.581827 32 H 9.040373 9.722782 7.803492 4.133183 2.543670 33 H 6.794373 8.558949 8.632721 3.539768 4.055346 34 H 2.614210 4.224323 5.555599 3.052385 4.782311 35 H 8.506400 9.341173 8.327629 4.387851 5.034145 36 H 10.362960 11.467881 9.890783 5.111406 4.004749 37 H 4.160842 2.681059 2.674243 5.590520 6.217387 38 H 2.033273 2.636399 5.227366 4.950910 6.820224 39 H 2.510272 4.932639 7.074723 3.403773 6.113761 40 H 2.643155 2.045143 4.110703 5.592285 6.451312 41 H 5.144689 3.433410 2.043426 6.551069 6.221565 42 H 5.220847 2.717837 2.036565 7.421993 7.454156 43 H 0.981210 3.212981 6.278546 5.243892 7.072665 44 H 2.504363 0.979900 5.218501 7.084898 8.410705 45 H 6.931372 4.819597 0.980975 7.681521 6.837640 26 27 28 29 30 26 H 0.000000 27 H 4.676545 0.000000 28 H 5.085913 1.762948 0.000000 29 H 2.864749 4.819610 6.059016 0.000000 30 H 3.052969 5.308706 5.138511 4.863855 0.000000 31 H 2.828274 5.309580 5.877984 3.129701 2.314389 32 H 2.796197 4.827195 4.204184 5.479294 3.068806 33 H 5.999786 2.252834 2.237564 6.240961 5.426190 34 H 4.962826 3.536364 5.167537 3.065006 5.888315 35 H 2.790077 6.792360 6.802697 4.845656 2.259705 36 H 4.776062 5.669099 4.473458 7.277245 3.514513 37 H 5.091037 6.322557 7.819242 2.622087 7.470042 38 H 5.693425 6.350870 7.909657 2.876081 7.048328 39 H 5.482722 5.241808 6.570178 3.540703 5.633455 40 H 6.518629 5.347766 7.099804 4.080057 8.270631 41 H 6.447584 5.743939 7.290965 4.634805 8.888340 42 H 7.044381 7.200570 8.771985 4.883851 9.583857 43 H 7.053620 5.608217 7.288600 4.609155 7.965872 44 H 7.929579 7.424378 9.169121 5.138894 9.576395 45 H 6.648473 7.099210 8.394658 5.331758 9.504839 31 32 33 34 35 31 H 0.000000 32 H 4.562002 0.000000 33 H 5.744851 5.708016 0.000000 34 H 4.434129 6.704164 4.453002 0.000000 35 H 2.853176 3.553156 7.414447 6.904627 0.000000 36 H 5.646799 2.229493 5.737494 7.956451 4.644632 37 H 5.691225 7.652844 8.033952 4.091721 7.209193 38 H 4.899138 8.213919 7.391355 3.055297 7.226886 39 H 3.747529 7.409435 5.480811 2.267915 6.572153 40 H 6.636591 8.559547 6.759306 2.790811 8.812950 41 H 7.591851 8.307476 7.715879 4.565621 9.085639 42 H 7.997883 9.268112 9.093466 5.371435 9.461041 43 H 6.204096 9.007424 6.249955 2.327960 8.843488 44 H 7.596700 10.283020 8.602777 4.301717 9.883804 45 H 8.341814 8.502973 9.252609 6.318319 9.220448 36 37 38 39 40 36 H 0.000000 37 H 9.618919 0.000000 38 H 9.796541 2.693190 0.000000 39 H 8.453922 4.921730 2.754663 0.000000 40 H 10.156337 3.070629 3.054923 4.319145 0.000000 41 H 10.170037 3.063029 4.822584 6.389897 2.600347 42 H 11.249663 2.509375 4.526389 6.727982 3.096554 43 H 10.254901 4.544582 2.823687 2.837122 2.359130 44 H 11.915155 3.582804 2.871486 4.845326 2.236831 45 H 10.578864 3.552168 6.064110 7.938507 4.631674 41 42 43 44 45 41 H 0.000000 42 H 1.769369 0.000000 43 H 4.934870 5.295300 0.000000 44 H 4.105540 3.569221 2.767973 0.000000 45 H 2.229802 2.220934 6.912767 5.687688 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 1.433712 -0.209678 0.132297 2 6 0 2.333826 -0.108178 1.408131 3 8 0 0.121368 0.213502 0.558078 4 6 0 2.002292 0.657255 -1.030904 5 8 0 3.739033 -0.225354 1.105318 6 6 0 2.036713 -1.173341 2.492140 7 6 0 -1.062693 0.169139 -0.257841 8 6 0 3.544378 0.572671 -1.196251 9 8 0 1.400750 0.291119 -2.272807 10 6 0 4.265076 0.723655 0.162654 11 8 0 2.270692 -2.493856 2.012100 12 8 0 -1.953351 0.977977 0.535481 13 6 0 -1.628516 -1.261685 -0.474777 14 8 0 4.015216 1.579708 -2.089082 15 8 0 5.656679 0.467091 0.007581 16 6 0 -3.323956 1.108468 0.108463 17 6 0 -3.130905 -1.243463 -0.874628 18 8 0 -0.871566 -1.936670 -1.475813 19 6 0 -3.974523 -0.300269 0.027305 20 6 0 -4.041707 2.049194 1.107128 21 8 0 -3.665510 -2.565379 -0.831292 22 8 0 -5.310042 -0.204377 -0.464959 23 8 0 -3.453239 3.344210 1.132919 24 1 0 1.411900 -1.253918 -0.188043 25 1 0 2.173809 0.871267 1.874959 26 1 0 1.734231 1.698762 -0.838494 27 1 0 1.001694 -1.102024 2.834252 28 1 0 2.682342 -1.012127 3.358968 29 1 0 -0.916886 0.679581 -1.212176 30 1 0 3.807783 -0.402211 -1.617545 31 1 0 1.649347 -0.647163 -2.416014 32 1 0 4.161735 1.742576 0.548598 33 1 0 2.072850 -3.082861 2.769671 34 1 0 -1.517267 -1.819244 0.458057 35 1 0 3.551563 1.414729 -2.936388 36 1 0 6.047950 0.605817 0.895886 37 1 0 -3.355353 1.583628 -0.877640 38 1 0 -3.216876 -0.900480 -1.908806 39 1 0 -1.277525 -2.825469 -1.560227 40 1 0 -4.019738 -0.726059 1.033565 41 1 0 -3.995624 1.637598 2.117237 42 1 0 -5.091970 2.172169 0.835470 43 1 0 -3.575214 -2.848238 0.103914 44 1 0 -5.667591 -1.115964 -0.427930 45 1 0 -3.983579 3.843253 1.790192 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4030598 0.1242051 0.1191464 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2243.0685478336 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) = -1297.83403597 A.U. after 13 cycles Convg = 0.8431D-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 -- -19.18039 -19.15949 -19.15782 -19.15611 -19.15580 Alpha occ. eigenvalues -- -19.15456 -19.15250 -19.14861 -19.14386 -19.13979 Alpha occ. eigenvalues -- -19.13956 -10.29467 -10.28471 -10.25224 -10.25160 Alpha occ. eigenvalues -- -10.25109 -10.25003 -10.24801 -10.24510 -10.23848 Alpha occ. eigenvalues -- -10.23674 -10.23400 -10.23345 -1.06428 -1.05661 Alpha occ. eigenvalues -- -1.05193 -1.03180 -1.02987 -1.02077 -1.01679 Alpha occ. eigenvalues -- -1.01301 -1.00558 -0.99652 -0.99034 -0.79064 Alpha occ. eigenvalues -- -0.77945 -0.75869 -0.75441 -0.69209 -0.68096 Alpha occ. eigenvalues -- -0.65308 -0.63612 -0.61539 -0.60486 -0.59073 Alpha occ. eigenvalues -- -0.58011 -0.53735 -0.53305 -0.53161 -0.52510 Alpha occ. eigenvalues -- -0.51681 -0.50901 -0.50740 -0.49654 -0.49320 Alpha occ. eigenvalues -- -0.48152 -0.47509 -0.47152 -0.46424 -0.45387 Alpha occ. eigenvalues -- -0.44925 -0.43097 -0.42882 -0.42387 -0.42013 Alpha occ. eigenvalues -- -0.41269 -0.40960 -0.39956 -0.39614 -0.37226 Alpha occ. eigenvalues -- -0.36177 -0.35366 -0.35137 -0.34713 -0.34476 Alpha occ. eigenvalues -- -0.34165 -0.33643 -0.32995 -0.32161 -0.31155 Alpha occ. eigenvalues -- -0.31112 -0.29695 -0.29068 -0.28444 -0.28022 Alpha occ. eigenvalues -- -0.26576 -0.26410 -0.26142 -0.25909 -0.25574 Alpha occ. eigenvalues -- -0.24093 Alpha virt. eigenvalues -- 0.03317 0.05690 0.06307 0.06550 0.07710 Alpha virt. eigenvalues -- 0.07968 0.08191 0.08945 0.10205 0.10552 Alpha virt. eigenvalues -- 0.11055 0.11999 0.12414 0.13575 0.14116 Alpha virt. eigenvalues -- 0.14575 0.14846 0.15547 0.16397 0.16696 Alpha virt. eigenvalues -- 0.16958 0.17745 0.17808 0.18161 0.18722 Alpha virt. eigenvalues -- 0.18952 0.19844 0.20000 0.20909 0.21742 Alpha virt. eigenvalues -- 0.22177 0.22639 0.23678 0.24267 0.24789 Alpha virt. eigenvalues -- 0.25126 0.26216 0.26759 0.27341 0.28191 Alpha virt. eigenvalues -- 0.29011 0.29447 0.30532 0.31101 0.33936 Alpha virt. eigenvalues -- 0.35650 0.49624 0.50877 0.52373 0.53086 Alpha virt. eigenvalues -- 0.53754 0.54405 0.54643 0.55858 0.57110 Alpha virt. eigenvalues -- 0.57549 0.58572 0.59080 0.60213 0.60590 Alpha virt. eigenvalues -- 0.60930 0.61277 0.62142 0.62917 0.63829 Alpha virt. eigenvalues -- 0.64434 0.65448 0.68397 0.68656 0.68832 Alpha virt. eigenvalues -- 0.68989 0.70941 0.71202 0.71850 0.72672 Alpha virt. eigenvalues -- 0.73549 0.75065 0.75912 0.77716 0.78092 Alpha virt. eigenvalues -- 0.78656 0.79365 0.79953 0.80968 0.81058 Alpha virt. eigenvalues -- 0.81533 0.81959 0.83154 0.83873 0.84220 Alpha virt. eigenvalues -- 0.85300 0.86107 0.86708 0.87257 0.87936 Alpha virt. eigenvalues -- 0.88761 0.89626 0.90003 0.90438 0.91190 Alpha virt. eigenvalues -- 0.91905 0.92203 0.93601 0.93986 0.94381 Alpha virt. eigenvalues -- 0.96070 0.96493 0.97716 0.97755 0.98546 Alpha virt. eigenvalues -- 0.99018 0.99256 1.00240 1.01588 1.02667 Alpha virt. eigenvalues -- 1.04369 1.05647 1.06173 1.08059 1.08712 Alpha virt. eigenvalues -- 1.09779 1.11842 1.12780 1.13677 1.15125 Alpha virt. eigenvalues -- 1.17105 1.17322 1.18382 1.18740 1.20370 Alpha virt. eigenvalues -- 1.20738 1.21832 1.22522 1.23106 1.24332 Alpha virt. eigenvalues -- 1.25307 1.26044 1.28135 1.28371 1.30625 Alpha virt. eigenvalues -- 1.30839 1.32682 1.35243 1.35978 1.38544 Alpha virt. eigenvalues -- 1.38891 1.41200 1.42404 1.44930 1.46086 Alpha virt. eigenvalues -- 1.47998 1.48427 1.49773 1.50564 1.52512 Alpha virt. eigenvalues -- 1.55006 1.56397 1.58834 1.60791 1.61055 Alpha virt. eigenvalues -- 1.61413 1.63405 1.63960 1.65348 1.66632 Alpha virt. eigenvalues -- 1.67385 1.69289 1.69912 1.71038 1.71892 Alpha virt. eigenvalues -- 1.73959 1.74963 1.75046 1.75406 1.76802 Alpha virt. eigenvalues -- 1.77722 1.78717 1.79632 1.80176 1.81159 Alpha virt. eigenvalues -- 1.82398 1.83420 1.83863 1.84524 1.85163 Alpha virt. eigenvalues -- 1.86327 1.87756 1.89171 1.89486 1.90067 Alpha virt. eigenvalues -- 1.90961 1.92073 1.92944 1.93589 1.94605 Alpha virt. eigenvalues -- 1.95542 1.96763 1.98538 2.00410 2.00639 Alpha virt. eigenvalues -- 2.01737 2.02105 2.03544 2.04783 2.05523 Alpha virt. eigenvalues -- 2.05974 2.07220 2.08575 2.09261 2.09335 Alpha virt. eigenvalues -- 2.09552 2.10723 2.11116 2.12362 2.13059 Alpha virt. eigenvalues -- 2.13938 2.16260 2.18253 2.19255 2.22222 Alpha virt. eigenvalues -- 2.22683 2.23254 2.24984 2.25613 2.27657 Alpha virt. eigenvalues -- 2.28574 2.31577 2.31627 2.33925 2.35505 Alpha virt. eigenvalues -- 2.36429 2.37813 2.39338 2.40425 2.42168 Alpha virt. eigenvalues -- 2.43288 2.43515 2.45556 2.45770 2.47076 Alpha virt. eigenvalues -- 2.48257 2.49361 2.49474 2.50516 2.51506 Alpha virt. eigenvalues -- 2.53577 2.55771 2.56921 2.58673 2.59209 Alpha virt. eigenvalues -- 2.60628 2.62283 2.64830 2.67000 2.68156 Alpha virt. eigenvalues -- 2.70234 2.71115 2.72834 2.77121 2.79657 Alpha virt. eigenvalues -- 2.80618 2.86246 2.87073 2.88733 2.91397 Alpha virt. eigenvalues -- 2.92652 2.93647 2.95291 2.96454 2.98803 Alpha virt. eigenvalues -- 3.01311 3.02218 3.07296 3.12290 3.16333 Alpha virt. eigenvalues -- 3.69349 3.72719 3.74418 3.77371 3.82305 Alpha virt. eigenvalues -- 3.83768 3.88501 3.91647 4.01532 4.10402 Alpha virt. eigenvalues -- 4.17916 4.23492 4.24951 4.33206 4.36539 Alpha virt. eigenvalues -- 4.36835 4.44062 4.52982 4.57433 4.62057 Alpha virt. eigenvalues -- 4.62477 4.64944 4.69458 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.126733 2 C 0.118819 3 O -0.536716 4 C 0.061949 5 O -0.510148 6 C -0.045646 7 C 0.390260 8 C 0.099975 9 O -0.624454 10 C 0.353658 11 O -0.617501 12 O -0.505468 13 C 0.083174 14 O -0.625354 15 O -0.612589 16 C 0.122406 17 C 0.066274 18 O -0.633759 19 C 0.103732 20 C -0.035611 21 O -0.629603 22 O -0.630149 23 O -0.614979 24 H 0.154966 25 H 0.137127 26 H 0.163145 27 H 0.139985 28 H 0.132203 29 H 0.157185 30 H 0.125260 31 H 0.396069 32 H 0.117551 33 H 0.391638 34 H 0.114887 35 H 0.398755 36 H 0.397344 37 H 0.145053 38 H 0.167964 39 H 0.401995 40 H 0.104665 41 H 0.123356 42 H 0.146863 43 H 0.387588 44 H 0.399923 45 H 0.391475 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.281699 2 C 0.255946 3 O -0.536716 4 C 0.225094 5 O -0.510148 6 C 0.226541 7 C 0.547446 8 C 0.225235 9 O -0.228385 10 C 0.471208 11 O -0.225862 12 O -0.505468 13 C 0.198061 14 O -0.226599 15 O -0.215245 16 C 0.267459 17 C 0.234238 18 O -0.231764 19 C 0.208398 20 C 0.234608 21 O -0.242016 22 O -0.230225 23 O -0.223505 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): = 9517.3789 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8653 Y= -3.3254 Z= 4.0040 Tot= 6.4831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.034961813 RMS 0.005858078 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 0.00397 0.00430 0.00479 Eigenvalues --- 0.00492 0.01121 0.01181 0.01197 0.01238 Eigenvalues --- 0.01326 0.01340 0.01340 0.01350 0.01361 Eigenvalues --- 0.01369 0.01381 0.01392 0.02705 0.02738 Eigenvalues --- 0.02919 0.02958 0.04046 0.04247 0.04295 Eigenvalues --- 0.04336 0.04521 0.04575 0.04686 0.04706 Eigenvalues --- 0.04798 0.04815 0.04938 0.05042 0.05213 Eigenvalues --- 0.05279 0.05411 0.05530 0.05592 0.05623 Eigenvalues --- 0.05646 0.06027 0.06723 0.06744 0.07050 Eigenvalues --- 0.07106 0.07312 0.07454 0.07802 0.07940 Eigenvalues --- 0.09289 0.09878 0.11518 0.11643 0.11690 Eigenvalues --- 0.11698 0.12059 0.12248 0.13918 0.13923 Eigenvalues --- 0.14743 0.14847 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16868 0.16963 0.17484 0.17630 0.18739 Eigenvalues --- 0.18856 0.19426 0.19690 0.19990 0.20054 Eigenvalues --- 0.22020 0.22046 0.25000 0.25521 0.25851 Eigenvalues --- 0.26444 0.26670 0.26786 0.26796 0.27327 Eigenvalues --- 0.27559 0.27777 0.27790 0.34045 0.34234 Eigenvalues --- 0.34303 0.34332 0.34403 0.34473 0.34491 Eigenvalues --- 0.34522 0.34527 0.34532 0.34534 0.34577 Eigenvalues --- 0.34608 0.34614 0.37788 0.37836 0.38351 Eigenvalues --- 0.38578 0.39160 0.39772 0.41326 0.41484 Eigenvalues --- 0.41485 0.41596 0.41715 0.41803 0.41933 Eigenvalues --- 0.42059 0.51151 0.51160 0.51196 0.51237 Eigenvalues --- 0.51283 0.51404 0.51413 0.514261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=1.764D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.064D-01. Angle between NR and scaled steps= 59.67 degrees. Angle between quadratic step and forces= 23.11 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12784734 RMS(Int)= 0.00257238 Iteration 2 RMS(Cart)= 0.00613592 RMS(Int)= 0.00024890 Iteration 3 RMS(Cart)= 0.00000613 RMS(Int)= 0.00024887 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95684 -0.01458 0.00000 -0.04029 -0.04033 2.91651 R2 2.72712 -0.01725 0.00000 -0.03463 -0.03463 2.69249 R3 2.94451 -0.01126 0.00000 -0.03034 -0.03031 2.91420 R4 2.06450 0.00335 0.00000 0.00741 0.00741 2.07191 R5 2.72542 -0.01070 0.00000 -0.02190 -0.02194 2.70349 R6 2.92629 -0.01886 0.00000 -0.04909 -0.04909 2.87719 R7 2.07255 0.00343 0.00000 0.00767 0.00767 2.08022 R8 2.71864 -0.02587 0.00000 -0.05131 -0.05131 2.66733 R9 2.93518 -0.01022 0.00000 -0.02620 -0.02616 2.90902 R10 2.69790 0.00339 0.00000 0.00652 0.00652 2.70442 R11 2.06457 0.00148 0.00000 0.00329 0.00329 2.06786 R12 2.71618 -0.01343 0.00000 -0.02629 -0.02632 2.68986 R13 2.69175 0.00480 0.00000 0.00915 0.00915 2.70090 R14 2.06438 0.00460 0.00000 0.01019 0.01019 2.07457 R15 2.06510 0.00478 0.00000 0.01059 0.01059 2.07569 R16 2.72334 -0.01490 0.00000 -0.03120 -0.03124 2.69210 R17 2.93636 -0.01325 0.00000 -0.03554 -0.03560 2.90076 R18 2.06367 0.00362 0.00000 0.00800 0.00800 2.07167 R19 2.92073 -0.01569 0.00000 -0.03966 -0.03962 2.88110 R20 2.69441 -0.00511 0.00000 -0.00978 -0.00978 2.68463 R21 2.06773 0.00513 0.00000 0.01141 0.01141 2.07915 R22 1.85413 -0.00843 0.00000 -0.01364 -0.01364 1.84049 R23 2.69008 -0.01888 0.00000 -0.03592 -0.03592 2.65416 R24 2.06822 0.00596 0.00000 0.01325 0.01325 2.08148 R25 1.85153 -0.01061 0.00000 -0.01710 -0.01710 1.83443 R26 2.72404 -0.01188 0.00000 -0.02448 -0.02451 2.69954 R27 2.93813 -0.01260 0.00000 -0.03230 -0.03227 2.90586 R28 2.69288 0.00055 0.00000 0.00104 0.00104 2.69392 R29 2.06442 0.00700 0.00000 0.01549 0.01549 2.07991 R30 1.85166 -0.00772 0.00000 -0.01245 -0.01245 1.83922 R31 1.85292 -0.00881 0.00000 -0.01422 -0.01422 1.83870 R32 2.93630 -0.01473 0.00000 -0.03833 -0.03827 2.89803 R33 2.92600 -0.01951 0.00000 -0.05075 -0.05075 2.87525 R34 2.06937 0.00417 0.00000 0.00929 0.00929 2.07865 R35 2.93656 -0.01449 0.00000 -0.03628 -0.03624 2.90032 R36 2.69585 0.00480 0.00000 0.00920 0.00920 2.70505 R37 2.06539 0.00072 0.00000 0.00160 0.00160 2.06699 R38 1.85337 -0.00837 0.00000 -0.01353 -0.01353 1.83984 R39 2.69585 -0.00262 0.00000 -0.00503 -0.00503 2.69082 R40 2.06655 0.00727 0.00000 0.01614 0.01614 2.08269 R41 2.68848 0.00552 0.00000 0.01047 0.01047 2.69895 R42 2.06305 0.00664 0.00000 0.01466 0.01466 2.07772 R43 2.06316 0.00459 0.00000 0.01014 0.01014 2.07330 R44 1.85422 -0.00722 0.00000 -0.01168 -0.01168 1.84253 R45 1.85174 -0.00830 0.00000 -0.01337 -0.01337 1.83837 R46 1.85377 -0.01149 0.00000 -0.01857 -0.01857 1.83520 A1 1.83748 -0.00143 0.00000 -0.00743 -0.00737 1.83011 A2 1.94195 0.00278 0.00000 0.00899 0.00887 1.95083 A3 1.88870 0.00008 0.00000 0.00448 0.00440 1.89311 A4 1.97027 -0.00262 0.00000 -0.00968 -0.00967 1.96060 A5 1.92692 0.00004 0.00000 -0.00278 -0.00277 1.92415 A6 1.89674 0.00119 0.00000 0.00658 0.00655 1.90328 A7 1.96495 -0.00139 0.00000 -0.00914 -0.00921 1.95574 A8 1.99962 -0.00491 0.00000 -0.02073 -0.02070 1.97891 A9 1.89766 0.00057 0.00000 0.00088 0.00088 1.89854 A10 1.85254 0.00262 0.00000 0.00911 0.00887 1.86142 A11 1.87977 0.00257 0.00000 0.01828 0.01826 1.89803 A12 1.86328 0.00109 0.00000 0.00466 0.00452 1.86779 A13 2.17983 -0.03496 0.00000 -0.09808 -0.09808 2.08175 A14 1.99485 -0.00490 0.00000 -0.01497 -0.01496 1.97989 A15 1.93151 0.00297 0.00000 0.01287 0.01289 1.94440 A16 1.88535 0.00185 0.00000 0.00729 0.00725 1.89260 A17 1.88784 0.00400 0.00000 0.01667 0.01670 1.90454 A18 1.89047 0.00023 0.00000 -0.00132 -0.00130 1.88917 A19 1.86952 -0.00430 0.00000 -0.02185 -0.02181 1.84771 A20 2.02711 -0.00320 0.00000 -0.01519 -0.01519 2.01192 A21 1.95008 -0.01215 0.00000 -0.03763 -0.03767 1.91241 A22 1.93489 -0.00504 0.00000 -0.02835 -0.02835 1.90654 A23 1.91818 -0.00387 0.00000 -0.02083 -0.02063 1.89756 A24 1.89831 0.00919 0.00000 0.03426 0.03331 1.93162 A25 1.88287 0.01046 0.00000 0.04377 0.04319 1.92606 A26 1.87729 0.00247 0.00000 0.01301 0.01183 1.88912 A27 1.75092 0.00438 0.00000 0.01841 0.01836 1.76928 A28 1.99027 -0.00814 0.00000 -0.03260 -0.03270 1.95757 A29 1.95123 0.00098 0.00000 -0.00274 -0.00339 1.94784 A30 1.94832 0.00004 0.00000 -0.00071 -0.00078 1.94754 A31 1.87679 0.00450 0.00000 0.02831 0.02838 1.90517 A32 1.93587 -0.00059 0.00000 -0.00488 -0.00523 1.93064 A33 1.94339 0.00133 0.00000 0.00277 0.00278 1.94617 A34 1.93483 -0.00372 0.00000 -0.01392 -0.01395 1.92089 A35 1.90552 0.00046 0.00000 -0.00008 -0.00005 1.90547 A36 1.90454 0.00043 0.00000 -0.00191 -0.00195 1.90259 A37 1.88947 -0.00250 0.00000 -0.00994 -0.00997 1.87950 A38 1.88460 0.00410 0.00000 0.02387 0.02391 1.90851 A39 1.83948 0.00727 0.00000 0.02730 0.02730 1.86677 A40 1.91928 0.00178 0.00000 0.00428 0.00412 1.92339 A41 1.88622 -0.00118 0.00000 -0.00729 -0.00736 1.87886 A42 1.92715 -0.00068 0.00000 -0.00431 -0.00429 1.92286 A43 1.92032 -0.00516 0.00000 -0.01940 -0.01940 1.90092 A44 1.93581 -0.00146 0.00000 -0.00700 -0.00688 1.92893 A45 1.87393 0.00674 0.00000 0.03405 0.03406 1.90799 A46 1.83751 0.00541 0.00000 0.02030 0.02030 1.85781 A47 2.06618 -0.00473 0.00000 -0.02480 -0.02479 2.04139 A48 1.95733 0.00050 0.00000 0.00006 -0.00009 1.95724 A49 1.91858 -0.00392 0.00000 -0.01799 -0.01788 1.90069 A50 1.88985 -0.00100 0.00000 -0.00652 -0.00647 1.88338 A51 1.91578 0.00097 0.00000 0.00450 0.00440 1.92018 A52 1.90073 0.00023 0.00000 0.00060 0.00061 1.90134 A53 1.87968 0.00336 0.00000 0.02030 0.02022 1.89990 A54 1.84036 0.00009 0.00000 0.00034 0.00034 1.84070 A55 1.83994 0.00186 0.00000 0.00697 0.00697 1.84691 A56 1.90869 0.00239 0.00000 0.00768 0.00749 1.91618 A57 1.88041 -0.00190 0.00000 -0.00829 -0.00829 1.87212 A58 1.91059 0.00134 0.00000 0.00900 0.00904 1.91963 A59 1.97190 -0.00391 0.00000 -0.01558 -0.01556 1.95634 A60 1.91172 0.00006 0.00000 -0.00079 -0.00079 1.91093 A61 1.87956 0.00210 0.00000 0.00853 0.00852 1.88808 A62 1.96322 -0.00127 0.00000 -0.00266 -0.00262 1.96061 A63 1.92138 0.00104 0.00000 0.00411 0.00407 1.92544 A64 1.89972 -0.00025 0.00000 -0.00130 -0.00133 1.89839 A65 1.91915 0.00245 0.00000 0.01072 0.01072 1.92988 A66 1.89233 0.00011 0.00000 0.00055 0.00050 1.89283 A67 1.86508 -0.00218 0.00000 -0.01216 -0.01213 1.85295 A68 1.84403 0.00036 0.00000 0.00135 0.00135 1.84538 A69 1.93190 -0.00129 0.00000 -0.00613 -0.00619 1.92571 A70 1.92735 -0.00238 0.00000 -0.01379 -0.01377 1.91357 A71 1.89890 -0.00065 0.00000 -0.00375 -0.00372 1.89519 A72 1.92703 0.00085 0.00000 0.00251 0.00235 1.92938 A73 1.89673 0.00012 0.00000 -0.00068 -0.00073 1.89600 A74 1.88071 0.00350 0.00000 0.02273 0.02272 1.90344 A75 1.95303 -0.01581 0.00000 -0.04788 -0.04785 1.90518 A76 1.92638 -0.00206 0.00000 -0.01577 -0.01552 1.91086 A77 1.93251 -0.00619 0.00000 -0.03343 -0.03324 1.89926 A78 1.88489 0.01095 0.00000 0.04379 0.04302 1.92791 A79 1.87537 0.01298 0.00000 0.05066 0.04948 1.92485 A80 1.88946 0.00135 0.00000 0.00756 0.00605 1.89551 A81 1.83547 0.00603 0.00000 0.02264 0.02264 1.85811 A82 1.84006 0.00209 0.00000 0.00784 0.00784 1.84790 A83 1.82513 0.00684 0.00000 0.02567 0.02567 1.85080 D1 -2.92882 -0.00193 0.00000 -0.01468 -0.01462 -2.94344 D2 1.23524 -0.00059 0.00000 -0.00377 -0.00383 1.23141 D3 -0.84736 0.00079 0.00000 0.00305 0.00302 -0.84435 D4 -0.78880 -0.00444 0.00000 -0.02603 -0.02603 -0.81483 D5 -2.90793 -0.00309 0.00000 -0.01513 -0.01524 -2.92317 D6 1.29265 -0.00171 0.00000 -0.00831 -0.00839 1.28426 D7 1.29384 -0.00127 0.00000 -0.00977 -0.00971 1.28413 D8 -0.82528 0.00008 0.00000 0.00113 0.00108 -0.82420 D9 -2.90789 0.00145 0.00000 0.00795 0.00792 -2.89997 D10 -3.04029 0.00131 0.00000 0.00670 0.00670 -3.03359 D11 1.12119 0.00035 0.00000 0.00618 0.00619 1.12738 D12 -1.00570 0.00062 0.00000 0.00649 0.00648 -0.99922 D13 0.73509 0.00064 0.00000 0.01005 0.01006 0.74515 D14 2.87142 0.00462 0.00000 0.03103 0.03103 2.90245 D15 -1.37027 0.00219 0.00000 0.01616 0.01619 -1.35408 D16 2.79662 -0.00102 0.00000 0.00030 0.00028 2.79689 D17 -1.35024 0.00297 0.00000 0.02128 0.02125 -1.32899 D18 0.69125 0.00053 0.00000 0.00641 0.00641 0.69766 D19 -1.34276 -0.00189 0.00000 -0.00505 -0.00508 -1.34785 D20 0.79357 0.00210 0.00000 0.01593 0.01588 0.80945 D21 2.83506 -0.00034 0.00000 0.00106 0.00105 2.83611 D22 0.99600 0.00233 0.00000 0.01744 0.01734 1.01334 D23 -3.08632 -0.00292 0.00000 -0.00831 -0.00849 -3.09481 D24 -1.09583 0.00076 0.00000 0.00978 0.00979 -1.08604 D25 1.08509 -0.00207 0.00000 -0.01511 -0.01504 1.07005 D26 -1.03547 -0.00189 0.00000 -0.01305 -0.01321 -1.04868 D27 -3.10849 0.00065 0.00000 0.00169 0.00169 -3.10681 D28 -1.09456 0.00104 0.00000 0.00368 0.00384 -1.09071 D29 3.06806 0.00121 0.00000 0.00574 0.00568 3.07374 D30 0.99504 0.00375 0.00000 0.02048 0.02057 1.01561 D31 -3.09633 -0.00361 0.00000 -0.02351 -0.02344 -3.11978 D32 1.06628 -0.00343 0.00000 -0.02145 -0.02161 1.04467 D33 -1.00674 -0.00090 0.00000 -0.00671 -0.00671 -1.01345 D34 -2.91625 -0.00312 0.00000 -0.01677 -0.01696 -2.93321 D35 1.28238 -0.00211 0.00000 -0.01223 -0.01198 1.27041 D36 -0.93110 0.00464 0.00000 0.02400 0.02394 -0.90716 D37 -0.81597 0.00152 0.00000 0.00317 0.00316 -0.81280 D38 -2.93983 0.00264 0.00000 0.01337 0.01335 -2.92648 D39 1.26933 -0.00045 0.00000 -0.00749 -0.00751 1.26182 D40 -2.97594 -0.00197 0.00000 -0.01583 -0.01581 -2.99174 D41 1.18339 -0.00086 0.00000 -0.00563 -0.00563 1.17776 D42 -0.89064 -0.00395 0.00000 -0.02649 -0.02648 -0.91712 D43 1.28655 0.00086 0.00000 0.00179 0.00183 1.28837 D44 -0.83732 0.00198 0.00000 0.01199 0.01201 -0.82531 D45 -2.91134 -0.00111 0.00000 -0.00887 -0.00884 -2.92019 D46 -1.08105 0.00310 0.00000 0.01889 0.01869 -1.06235 D47 1.11659 0.00173 0.00000 0.02039 0.02058 1.13717 D48 -3.13227 0.00178 0.00000 0.01595 0.01595 -3.11632 D49 -1.06030 -0.00226 0.00000 -0.01240 -0.01244 -1.07274 D50 3.12639 0.00368 0.00000 0.01310 0.01310 3.13949 D51 1.08151 -0.00336 0.00000 -0.02122 -0.02121 1.06030 D52 3.12285 0.00091 0.00000 0.00585 0.00583 3.12869 D53 -1.01875 -0.00711 0.00000 -0.03106 -0.03219 -1.05094 D54 1.01259 0.00630 0.00000 0.02601 0.02716 1.03975 D55 -3.05914 0.00390 0.00000 0.00647 0.00679 -3.05235 D56 -0.94436 -0.00307 0.00000 -0.02134 -0.02126 -0.96562 D57 1.18274 -0.00079 0.00000 -0.00905 -0.00909 1.17365 D58 2.76698 0.00402 0.00000 0.02283 0.02277 2.78975 D59 -1.37982 0.00281 0.00000 0.01582 0.01574 -1.36408 D60 0.66931 0.00408 0.00000 0.02638 0.02633 0.69564 D61 0.79789 0.00351 0.00000 0.02029 0.02032 0.81821 D62 2.93427 0.00230 0.00000 0.01328 0.01329 2.94757 D63 -1.29978 0.00357 0.00000 0.02384 0.02389 -1.27590 D64 -1.29477 -0.00182 0.00000 -0.01179 -0.01163 -1.30640 D65 0.84162 -0.00303 0.00000 -0.01880 -0.01866 0.82296 D66 2.89074 -0.00176 0.00000 -0.00825 -0.00807 2.88268 D67 0.93259 0.00239 0.00000 0.00802 0.00805 0.94065 D68 3.00829 -0.00115 0.00000 -0.01026 -0.01024 2.99805 D69 -1.20410 0.00301 0.00000 0.01525 0.01529 -1.18881 D70 3.07397 -0.00112 0.00000 -0.00902 -0.00901 3.06496 D71 -1.13352 -0.00466 0.00000 -0.02731 -0.02731 -1.16082 D72 0.93727 -0.00050 0.00000 -0.00179 -0.00177 0.93550 D73 -1.16222 0.00261 0.00000 0.01283 0.01282 -1.14939 D74 0.91349 -0.00092 0.00000 -0.00546 -0.00548 0.90801 D75 2.98427 0.00324 0.00000 0.02006 0.02006 3.00433 D76 -1.03042 0.00094 0.00000 0.00722 0.00729 -1.02313 D77 3.10628 0.00142 0.00000 0.01423 0.01420 3.12048 D78 1.05620 0.00186 0.00000 0.01376 0.01372 1.06991 D79 -1.07350 -0.00095 0.00000 -0.00399 -0.00398 -1.07748 D80 3.11385 0.00064 0.00000 0.00667 0.00654 3.12039 D81 1.00544 0.00130 0.00000 0.00563 0.00574 1.01118 D82 1.01716 0.00400 0.00000 0.02249 0.02252 1.03968 D83 -3.11658 -0.00051 0.00000 0.00291 0.00288 -3.11370 D84 -1.07735 0.00165 0.00000 0.01327 0.01321 -1.06414 D85 -0.81589 -0.00011 0.00000 -0.00262 -0.00256 -0.81845 D86 -2.96275 -0.00314 0.00000 -0.01759 -0.01758 -2.98033 D87 1.28158 -0.00095 0.00000 -0.00450 -0.00448 1.27711 D88 -2.95387 0.00387 0.00000 0.01715 0.01722 -2.93665 D89 1.18246 0.00085 0.00000 0.00217 0.00219 1.18465 D90 -0.85639 0.00303 0.00000 0.01526 0.01530 -0.84109 D91 1.27544 -0.00088 0.00000 -0.01033 -0.01028 1.26516 D92 -0.87141 -0.00391 0.00000 -0.02530 -0.02530 -0.89672 D93 -2.91027 -0.00173 0.00000 -0.01221 -0.01220 -2.92247 D94 3.13971 0.00089 0.00000 0.00860 0.00858 -3.13489 D95 -0.98268 -0.00047 0.00000 -0.00042 -0.00055 -0.98323 D96 1.08427 0.00231 0.00000 0.01460 0.01476 1.09902 D97 -0.94594 -0.00300 0.00000 -0.01478 -0.01482 -0.96076 D98 -3.08537 -0.00156 0.00000 -0.00431 -0.00438 -3.08975 D99 1.13707 -0.00403 0.00000 -0.02165 -0.02170 1.11538 D100 -3.04011 0.00029 0.00000 0.00053 0.00055 -3.03955 D101 1.10365 0.00173 0.00000 0.01100 0.01099 1.11464 D102 -0.95709 -0.00075 0.00000 -0.00635 -0.00632 -0.96342 D103 1.14788 0.00014 0.00000 0.00046 0.00044 1.14832 D104 -0.99155 0.00158 0.00000 0.01093 0.01088 -0.98067 D105 -3.05229 -0.00090 0.00000 -0.00641 -0.00644 -3.05873 D106 1.06275 0.00145 0.00000 0.01174 0.01159 1.07434 D107 -1.03684 -0.00050 0.00000 -0.00112 -0.00117 -1.03801 D108 -3.12873 0.00315 0.00000 0.02126 0.02142 -3.10731 D109 -3.11013 0.00070 0.00000 0.00592 0.00582 -3.10431 D110 1.07347 -0.00124 0.00000 -0.00693 -0.00695 1.06653 D111 -1.01842 0.00240 0.00000 0.01544 0.01565 -1.00277 D112 -0.99659 -0.00023 0.00000 0.00101 0.00086 -0.99573 D113 -3.09618 -0.00218 0.00000 -0.01184 -0.01190 -3.10808 D114 1.09511 0.00146 0.00000 0.01053 0.01069 1.10580 D115 0.89232 -0.00114 0.00000 -0.00387 -0.00389 0.88843 D116 3.03193 -0.00446 0.00000 -0.02383 -0.02387 3.00806 D117 -1.19200 0.00035 0.00000 0.00483 0.00479 -1.18721 D118 3.04042 0.00109 0.00000 0.00740 0.00742 3.04784 D119 -1.10315 -0.00223 0.00000 -0.01256 -0.01256 -1.11571 D120 0.95610 0.00259 0.00000 0.01610 0.01610 0.97220 D121 -1.20942 -0.00011 0.00000 -0.00094 -0.00092 -1.21035 D122 0.93019 -0.00342 0.00000 -0.02090 -0.02090 0.90928 D123 2.98944 0.00139 0.00000 0.00776 0.00776 2.99720 D124 1.07998 0.00028 0.00000 0.00176 0.00183 1.08181 D125 -1.09249 -0.00052 0.00000 -0.00513 -0.00523 -1.09772 D126 3.14033 -0.00071 0.00000 -0.00458 -0.00455 3.13578 D127 -3.07551 -0.00282 0.00000 -0.02177 -0.02172 -3.09723 D128 1.06541 -0.00014 0.00000 -0.00631 -0.00624 1.05917 D129 -1.00364 -0.00286 0.00000 -0.02050 -0.02061 -1.02426 D130 3.14121 -0.00131 0.00000 -0.00644 -0.00659 3.13463 D131 -1.01834 -0.00647 0.00000 -0.02681 -0.02829 -1.04663 D132 1.01633 0.00750 0.00000 0.03091 0.03253 1.04886 Item Value Threshold Converged? Maximum Force 0.034962 0.002500 NO RMS Force 0.005858 0.001667 NO Maximum Displacement 0.532326 0.010000 NO RMS Displacement 0.129372 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543349 0.000000 3 O 1.424804 2.353660 0.000000 4 C 1.542129 2.554572 2.465391 0.000000 5 O 2.467146 1.430623 3.635617 2.870563 0.000000 6 C 2.562279 1.522544 2.980469 3.912563 2.369203 7 C 2.447296 3.700963 1.411489 3.056038 4.881010 8 C 2.576132 2.917134 3.808319 1.539386 2.418560 9 O 2.457078 3.807040 3.076014 1.431117 4.133979 10 C 2.933967 2.410742 4.130854 2.532798 1.423415 11 O 2.970012 2.412247 3.643361 4.279659 2.793121 12 O 3.549588 4.494142 2.194256 4.157042 5.806248 13 C 3.121108 4.365127 2.446039 3.952566 5.468174 14 O 3.800238 4.183729 4.835556 2.426537 3.648511 15 O 4.204615 3.602765 5.481939 3.749222 2.282804 16 C 4.822970 5.884080 3.545598 5.290925 7.170870 17 C 4.601064 5.866034 3.773562 5.246842 6.992195 18 O 3.052766 4.407735 3.033334 3.639494 5.199426 19 C 5.266130 6.370354 4.107536 5.945382 7.647613 20 C 5.916724 6.746567 4.537273 6.413669 8.093046 21 O 5.510144 6.679640 4.834971 6.294775 7.746137 22 O 6.606708 7.768927 5.479628 7.151574 9.022854 23 O 6.024044 6.751067 4.709111 6.286817 8.024923 24 H 1.096407 2.157785 2.076860 2.164258 2.820332 25 H 2.165059 1.100805 2.489475 2.897086 2.066604 26 H 2.154770 2.923552 2.573109 1.094266 3.376023 27 H 2.801861 2.150521 2.664698 4.274840 3.324320 28 H 3.496114 2.144347 3.915088 4.689468 2.584402 29 H 2.707823 4.120207 2.081718 2.719553 5.101235 30 H 2.916974 3.342972 4.270061 2.166297 2.694873 31 H 2.610819 3.943722 3.421575 1.951856 4.149061 32 H 3.325936 2.695021 4.245597 2.853053 2.078615 33 H 3.845703 3.240086 4.317342 5.218683 3.648729 34 H 3.245113 4.172169 2.547967 4.414817 5.346077 35 H 4.019321 4.711143 4.971645 2.536562 4.330861 36 H 4.683162 3.778568 5.876077 4.434671 2.435031 37 H 5.076633 6.285729 3.960669 5.232054 7.462552 38 H 4.916663 6.324715 4.229590 5.252099 7.342800 39 H 3.883570 5.119870 3.868603 4.550793 5.866853 40 H 5.431914 6.329525 4.218862 6.347378 7.669081 41 H 5.998097 6.636139 4.576232 6.722429 8.038757 42 H 6.867103 7.777124 5.516514 7.311427 9.113677 43 H 5.521105 6.513937 4.789354 6.509715 7.635984 44 H 7.019068 8.166630 5.965087 7.663645 9.401652 45 H 6.870297 7.483445 5.535927 7.172465 8.771751 6 7 8 9 10 6 C 0.000000 7 C 4.243330 0.000000 8 C 4.292284 4.558501 0.000000 9 O 4.978452 3.012272 2.420979 0.000000 10 C 3.695867 5.226563 1.524614 3.771409 0.000000 11 O 1.429254 4.652335 4.509493 5.084013 4.131835 12 O 4.904260 1.424598 5.667105 4.239359 6.167809 13 C 4.521111 1.535018 5.300959 3.649533 6.018817 14 O 5.630582 5.412775 1.420643 2.907611 2.398692 15 O 4.636699 6.549440 2.384410 4.789103 1.404522 16 C 6.237280 2.432215 6.829089 5.062718 7.481347 17 C 5.984805 2.549536 6.648357 4.692515 7.473783 18 O 4.683371 2.409619 4.748939 3.067745 5.654275 19 C 6.455509 2.926703 7.443502 5.579381 8.133453 20 C 7.022324 3.713832 7.928584 6.360926 8.417042 21 O 6.543541 3.797474 7.579165 5.718949 8.369830 22 O 7.875038 4.220608 8.653708 6.615194 9.442381 23 O 7.246999 4.101977 7.734431 6.355938 8.165633 24 H 2.699089 2.725077 2.955214 2.609914 3.448662 25 H 2.123886 3.877690 3.347794 4.240076 2.686161 26 H 4.353278 3.142235 2.149815 2.025283 2.868507 27 H 1.097815 3.813543 4.970519 5.226317 4.533022 28 H 1.098409 5.239210 4.842306 5.878467 3.921211 29 H 4.944843 1.096282 4.234154 2.308786 5.157139 30 H 4.479063 4.912350 1.100236 2.610391 2.134069 31 H 4.937474 3.354766 2.602051 0.973944 3.946920 32 H 4.044774 5.379756 2.171395 4.179666 1.101469 33 H 1.941811 5.262817 5.477109 5.987166 5.030778 34 H 3.962584 2.146346 5.661119 4.396674 6.134750 35 H 6.127373 5.298989 1.924273 2.495390 3.224866 36 H 4.634638 7.060765 3.215463 5.595706 1.914293 37 H 6.845415 2.722433 6.755408 4.779990 7.582234 38 H 6.652388 2.886808 6.630615 4.434086 7.639085 39 H 5.176869 3.239010 5.551705 3.950376 6.421152 40 H 6.172773 3.314570 7.808225 6.181305 8.321598 41 H 6.694987 3.978928 8.201857 6.838206 8.524254 42 H 8.030470 4.549695 8.841628 7.107288 9.417626 43 H 6.171606 3.950152 7.774498 6.132359 8.403444 44 H 8.135376 4.744785 9.126007 7.097071 9.911094 45 H 7.906838 5.013333 8.591300 7.303284 8.936037 11 12 13 14 15 11 O 0.000000 12 O 5.555261 0.000000 13 C 4.501994 2.448418 0.000000 14 O 5.925774 6.416785 6.295815 0.000000 15 O 4.835616 7.549828 7.221161 2.848405 0.000000 16 C 6.762211 1.428535 2.923123 7.472005 8.848621 17 C 5.954046 2.857756 1.537715 7.502916 8.686053 18 O 4.326045 3.665370 1.425561 5.743937 6.689019 19 C 6.703659 2.424036 2.552221 8.238633 9.443470 20 C 7.734182 2.376106 4.315768 8.516703 9.815543 21 O 6.256615 4.150172 2.437700 8.530414 9.494139 22 O 8.074893 3.665346 3.797182 9.346770 10.744180 23 O 8.137060 2.785003 5.097415 8.141825 9.561189 24 H 2.544382 4.001991 2.823788 4.259348 4.510323 25 H 3.339841 4.367559 4.826620 4.378102 3.942671 26 H 5.000863 3.928684 4.363387 2.567556 4.151595 27 H 2.087069 4.231942 4.062342 6.266576 5.605090 28 H 2.083607 5.774153 5.594445 6.109814 4.675482 29 H 5.308246 2.063104 2.177902 4.856663 6.440577 30 H 4.340466 6.168884 5.352892 2.065071 2.550614 31 H 4.766407 4.714756 3.590161 3.282196 4.811354 32 H 4.787065 6.110806 6.393812 2.618608 2.051724 33 H 0.970740 6.042463 4.958525 6.891724 5.664459 34 H 3.904379 2.791702 1.100638 6.803547 7.314020 35 H 6.314097 6.354949 6.101220 0.973271 3.695839 36 H 4.943951 7.963143 7.757534 3.697770 0.972998 37 H 7.328242 2.079627 3.307052 7.220263 8.920611 38 H 6.597319 3.312143 2.154848 7.321287 8.816446 39 H 4.609133 4.358403 1.932043 6.576075 7.372774 40 H 6.443233 2.696776 2.847635 8.725685 9.630591 41 H 7.444254 2.616338 4.460638 8.920635 9.919245 42 H 8.662140 3.325418 4.947726 9.384004 10.809063 43 H 5.892298 4.190599 2.590833 8.829701 9.533174 44 H 8.193546 4.345928 4.020637 9.896961 11.174660 45 H 8.858676 3.650097 5.962561 8.983592 10.329045 16 17 18 19 20 16 C 0.000000 17 C 2.518580 0.000000 18 O 4.163853 2.428494 0.000000 19 C 1.533572 1.534783 3.786758 0.000000 20 C 1.521518 3.880766 5.629849 2.534135 0.000000 21 O 3.782844 1.431453 2.933634 2.438999 4.964400 22 O 2.418115 2.432500 4.839536 1.423919 2.966357 23 O 2.404406 4.921974 6.304244 3.776263 1.428222 24 H 5.126738 4.333313 2.384695 5.261127 6.358351 25 H 5.793879 6.235040 5.105284 6.498242 6.449305 26 H 5.063539 5.531824 4.338551 5.976023 6.008777 27 H 5.513267 5.408155 4.538863 5.690260 6.184155 28 H 7.133105 7.036177 5.779558 7.415241 7.783785 29 H 2.754752 2.927583 2.582171 3.417515 4.083147 30 H 7.267784 6.698169 4.541487 7.681445 8.485169 31 H 5.500850 4.669824 2.663709 5.769463 6.887580 32 H 7.441695 7.797587 6.232948 8.271274 8.217472 33 H 7.189469 6.310955 4.885373 6.998908 8.082810 34 H 3.408605 2.162080 2.063452 2.889833 4.582724 35 H 7.269683 7.182715 5.453050 7.987940 8.394416 36 H 9.316228 9.254035 7.331551 9.930785 10.188993 37 H 1.099977 2.801142 4.289305 2.165022 2.137588 38 H 2.814039 1.093801 2.582711 2.148163 4.234029 39 H 4.686912 2.524867 0.973601 3.998438 6.129888 40 H 2.154976 2.156635 4.181422 1.102113 2.726695 41 H 2.154028 4.157299 5.860867 2.783227 1.099480 42 H 2.143771 4.189106 6.219589 2.742823 1.097141 43 H 3.968496 1.946986 3.271257 2.600792 4.995390 44 H 3.244421 2.567345 4.959047 1.931797 3.816021 45 H 3.231364 5.729046 7.215339 4.459666 1.936380 21 22 23 24 25 21 O 0.000000 22 O 2.905540 0.000000 23 O 6.155431 4.238729 0.000000 24 H 5.011489 6.569322 6.671112 0.000000 25 H 7.181756 7.883326 6.264573 3.051629 0.000000 26 H 6.729250 7.145115 5.659185 3.041158 2.844878 27 H 5.965860 7.104016 6.503424 2.992191 2.440229 28 H 7.582571 8.836349 7.916085 3.726073 2.420690 29 H 4.246341 4.499435 4.265999 3.026402 4.284732 30 H 7.463013 8.868699 8.441785 2.879274 4.035308 31 H 5.490805 6.800444 7.044113 2.350940 4.594542 32 H 8.811802 9.570383 7.796867 4.090909 2.500244 33 H 6.448448 8.345954 8.580699 3.399720 4.043047 34 H 2.619730 4.200282 5.446353 2.885032 4.663765 35 H 8.202527 9.001651 8.069354 4.356817 4.978122 36 H 10.049026 11.271228 9.906091 5.042799 3.990435 37 H 4.134014 2.643162 2.612176 5.391300 6.209576 38 H 2.029118 2.611965 5.126885 4.662409 6.697965 39 H 2.513512 4.913252 6.955982 3.075168 5.884404 40 H 2.649755 2.065693 4.055566 5.411197 6.440528 41 H 5.069999 3.372360 2.084834 6.420000 6.318994 42 H 5.123630 2.605534 2.080887 7.230573 7.522460 43 H 0.975027 3.235898 6.239441 5.025972 7.003870 44 H 2.516242 0.972822 5.148157 6.843865 8.376992 45 H 6.883151 4.775072 0.971146 7.540790 6.921104 26 27 28 29 30 26 H 0.000000 27 H 4.583481 0.000000 28 H 5.028586 1.779467 0.000000 29 H 2.726412 4.686193 5.927277 0.000000 30 H 3.049540 5.232480 5.079692 4.614238 0.000000 31 H 2.827351 5.259298 5.874196 2.822047 2.372243 32 H 2.757624 4.746117 4.147087 5.297539 3.056994 33 H 5.904566 2.312286 2.303941 6.023620 5.287461 34 H 4.859341 3.370058 4.996358 3.054941 5.691258 35 H 2.743763 6.685508 6.729991 4.593739 2.281033 36 H 4.740250 5.628237 4.443418 7.058575 3.450988 37 H 4.952330 6.243912 7.771691 2.590101 7.198119 38 H 5.517283 6.187775 7.725320 2.844873 6.658962 39 H 5.296856 5.005200 6.258573 3.488368 5.214300 40 H 6.403929 5.291486 7.064596 4.061411 8.044477 41 H 6.370078 5.755787 7.380946 4.590793 8.746032 42 H 6.930479 7.179225 8.819310 4.821998 9.355408 43 H 6.945724 5.507599 7.156753 4.612509 7.677027 44 H 7.770868 7.359996 9.107162 5.097408 9.242308 45 H 6.504065 7.112833 8.500838 5.228647 9.331645 31 32 33 34 35 31 H 0.000000 32 H 4.574241 0.000000 33 H 5.645427 5.642577 0.000000 34 H 4.275190 6.524591 4.190503 0.000000 35 H 2.856973 3.515622 7.283899 6.738382 0.000000 36 H 5.647354 2.249802 5.677365 7.740175 4.594349 37 H 5.283534 7.537477 7.852436 4.051826 6.901210 38 H 4.431201 7.969788 7.054802 3.051160 6.871965 39 H 3.418120 7.069353 5.025117 2.293255 6.264204 40 H 6.328207 8.454248 6.600736 2.750191 8.576763 41 H 7.305465 8.327180 7.678926 4.457920 8.892828 42 H 7.601338 9.243241 8.983685 5.267338 9.184678 43 H 5.904912 8.833648 5.957114 2.351493 8.600497 44 H 7.160236 10.122147 8.382907 4.296315 9.542969 45 H 7.999977 8.502672 9.248566 6.224039 8.948596 36 37 38 39 40 36 H 0.000000 37 H 9.470576 0.000000 38 H 9.470080 2.652870 0.000000 39 H 8.002012 4.862906 2.735675 0.000000 40 H 10.029648 3.065333 3.049351 4.306760 0.000000 41 H 10.207570 3.051403 4.748033 6.300044 2.518650 42 H 11.218263 2.473786 4.423376 6.620246 3.020963 43 H 10.007792 4.544884 2.827000 2.846657 2.388967 44 H 11.701992 3.538633 2.842100 4.840453 2.269303 45 H 10.619804 3.492587 5.978237 7.836250 4.605479 41 42 43 44 45 41 H 0.000000 42 H 1.783892 0.000000 43 H 4.886554 5.227119 0.000000 44 H 4.044311 3.453622 2.798779 0.000000 45 H 2.302220 2.299197 6.904119 5.651000 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 -1.383686 0.176186 0.183477 2 6 0 -2.328370 0.256153 1.401305 3 8 0 -0.120632 -0.200076 0.724944 4 6 0 -1.892374 -0.828484 -0.870106 5 8 0 -3.699956 0.369570 1.010704 6 6 0 -2.036162 1.437568 2.316189 7 6 0 1.009846 -0.234228 -0.119541 8 6 0 -3.408995 -0.739932 -1.118563 9 8 0 -1.203556 -0.673549 -2.114943 10 6 0 -4.187798 -0.686982 0.191058 11 8 0 -2.207446 2.657808 1.592004 12 8 0 1.954578 -0.912665 0.703067 13 6 0 1.495243 1.172941 -0.494433 14 8 0 -3.845744 -1.862598 -1.871622 15 8 0 -5.536955 -0.418126 -0.092094 16 6 0 3.285609 -1.031502 0.198146 17 6 0 2.956413 1.173496 -0.973546 18 8 0 0.647415 1.697726 -1.513262 19 6 0 3.874037 0.363156 -0.047871 20 6 0 4.088727 -1.818753 1.222965 21 8 0 3.435230 2.515863 -1.107124 22 8 0 5.174231 0.240732 -0.615370 23 8 0 3.517781 -3.119974 1.366712 24 1 0 -1.319806 1.171258 -0.272438 25 1 0 -2.206618 -0.656432 2.004743 26 1 0 -1.660509 -1.840282 -0.523812 27 1 0 -1.010287 1.354242 2.698071 28 1 0 -2.725185 1.400536 3.170811 29 1 0 0.823038 -0.830822 -1.020104 30 1 0 -3.630533 0.181960 -1.676734 31 1 0 -1.380530 0.232005 -2.426744 32 1 0 -4.111830 -1.647634 0.724547 33 1 0 -2.022640 3.376821 2.217465 34 1 0 1.412327 1.809040 0.399943 35 1 0 -3.333331 -1.835586 -2.698640 36 1 0 -5.992665 -0.413852 0.767577 37 1 0 3.281053 -1.599281 -0.743955 38 1 0 2.998830 0.734035 -1.974284 39 1 0 0.998215 2.582343 -1.718909 40 1 0 3.951068 0.887393 0.918511 41 1 0 4.078348 -1.286094 2.184747 42 1 0 5.126853 -1.895045 0.876280 43 1 0 3.394168 2.913635 -0.217872 44 1 0 5.510042 1.148874 -0.709667 45 1 0 4.065500 -3.582507 2.021840 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4193531 0.1309087 0.1244657 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2282.6344666277 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) = -1297.85045836 A.U. after 14 cycles Convg = 0.8185D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006273061 RMS 0.001635325 Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.17D-01 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00402 0.00432 0.00482 Eigenvalues --- 0.00496 0.01119 0.01181 0.01210 0.01251 Eigenvalues --- 0.01320 0.01340 0.01340 0.01350 0.01361 Eigenvalues --- 0.01369 0.01381 0.01392 0.02754 0.02761 Eigenvalues --- 0.02947 0.02973 0.04147 0.04321 0.04372 Eigenvalues --- 0.04381 0.04572 0.04620 0.04699 0.04736 Eigenvalues --- 0.05018 0.05073 0.05100 0.05155 0.05292 Eigenvalues --- 0.05319 0.05583 0.05607 0.05701 0.05906 Eigenvalues --- 0.05925 0.06081 0.06661 0.06775 0.07053 Eigenvalues --- 0.07069 0.07295 0.07407 0.07720 0.07797 Eigenvalues --- 0.09200 0.09651 0.11175 0.11297 0.11403 Eigenvalues --- 0.11674 0.12010 0.12606 0.13707 0.13729 Eigenvalues --- 0.14587 0.14707 0.15787 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16067 Eigenvalues --- 0.16838 0.16931 0.17494 0.17627 0.18691 Eigenvalues --- 0.18700 0.19334 0.19571 0.19944 0.20021 Eigenvalues --- 0.22017 0.22157 0.25446 0.25590 0.25922 Eigenvalues --- 0.26319 0.26588 0.26765 0.26794 0.27423 Eigenvalues --- 0.27638 0.27783 0.30428 0.33828 0.34110 Eigenvalues --- 0.34248 0.34325 0.34377 0.34470 0.34484 Eigenvalues --- 0.34507 0.34524 0.34533 0.34559 0.34589 Eigenvalues --- 0.34610 0.34629 0.36934 0.37798 0.38237 Eigenvalues --- 0.38447 0.39427 0.40870 0.41303 0.41424 Eigenvalues --- 0.41485 0.41567 0.41674 0.41743 0.41916 Eigenvalues --- 0.43792 0.50731 0.51156 0.51189 0.51230 Eigenvalues --- 0.51266 0.51359 0.51408 0.514221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.28378 -0.28378 Cosine: 0.977 > 0.970 Length: 1.024 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.256 Iteration 1 RMS(Cart)= 0.06395526 RMS(Int)= 0.00156372 Iteration 2 RMS(Cart)= 0.00234379 RMS(Int)= 0.00006352 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00006350 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006350 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91651 -0.00201 -0.00293 -0.00147 -0.00450 2.91201 R2 2.69249 0.00381 -0.00251 0.00527 0.00276 2.69525 R3 2.91420 -0.00067 -0.00220 -0.00132 -0.00363 2.91058 R4 2.07191 -0.00042 0.00054 -0.00086 -0.00032 2.07159 R5 2.70349 -0.00308 -0.00159 -0.00112 -0.00270 2.70079 R6 2.87719 -0.00187 -0.00356 0.00113 -0.00243 2.87476 R7 2.08022 0.00180 0.00056 0.00125 0.00181 2.08203 R8 2.66733 -0.00062 -0.00372 0.00256 -0.00117 2.66616 R9 2.90902 -0.00283 -0.00190 -0.00164 -0.00353 2.90548 R10 2.70442 0.00103 0.00047 0.00044 0.00091 2.70533 R11 2.06786 0.00070 0.00024 0.00046 0.00069 2.06856 R12 2.68986 -0.00386 -0.00191 0.00014 -0.00168 2.68818 R13 2.70090 -0.00179 0.00066 -0.00194 -0.00128 2.69962 R14 2.07457 0.00084 0.00074 0.00016 0.00090 2.07547 R15 2.07569 0.00106 0.00077 0.00034 0.00111 2.07680 R16 2.69210 -0.00454 -0.00227 -0.00237 -0.00467 2.68743 R17 2.90076 0.00201 -0.00258 0.00390 0.00129 2.90206 R18 2.07167 0.00046 0.00058 -0.00006 0.00052 2.07219 R19 2.88110 -0.00317 -0.00288 0.00074 -0.00203 2.87907 R20 2.68463 -0.00082 -0.00071 -0.00007 -0.00078 2.68384 R21 2.07915 0.00172 0.00083 0.00093 0.00176 2.08090 R22 1.84049 -0.00201 -0.00099 -0.00053 -0.00152 1.83896 R23 2.65416 -0.00627 -0.00261 -0.00280 -0.00541 2.64875 R24 2.08148 0.00268 0.00096 0.00173 0.00269 2.08417 R25 1.83443 -0.00206 -0.00124 -0.00037 -0.00161 1.83282 R26 2.69954 -0.00289 -0.00178 -0.00129 -0.00307 2.69647 R27 2.90586 -0.00450 -0.00234 -0.00282 -0.00516 2.90071 R28 2.69392 0.00215 0.00008 0.00163 0.00171 2.69563 R29 2.07991 0.00192 0.00112 0.00085 0.00197 2.08188 R30 1.83922 -0.00174 -0.00090 -0.00042 -0.00133 1.83789 R31 1.83870 -0.00196 -0.00103 -0.00046 -0.00150 1.83720 R32 2.89803 -0.00240 -0.00278 0.00069 -0.00206 2.89597 R33 2.87525 -0.00199 -0.00368 0.00111 -0.00257 2.87268 R34 2.07865 0.00144 0.00067 0.00080 0.00148 2.08013 R35 2.90032 -0.00486 -0.00263 -0.00265 -0.00525 2.89507 R36 2.70505 0.00251 0.00067 0.00144 0.00211 2.70716 R37 2.06699 0.00047 0.00012 0.00035 0.00046 2.06745 R38 1.83984 -0.00145 -0.00098 -0.00018 -0.00116 1.83868 R39 2.69082 -0.00110 -0.00036 -0.00057 -0.00094 2.68988 R40 2.08269 0.00231 0.00117 0.00119 0.00236 2.08505 R41 2.69895 -0.00261 0.00076 -0.00265 -0.00189 2.69706 R42 2.07772 0.00139 0.00106 0.00040 0.00146 2.07918 R43 2.07330 0.00101 0.00074 0.00032 0.00106 2.07436 R44 1.84253 -0.00197 -0.00085 -0.00062 -0.00147 1.84107 R45 1.83837 -0.00177 -0.00097 -0.00039 -0.00136 1.83701 R46 1.83520 -0.00216 -0.00135 -0.00036 -0.00171 1.83349 A1 1.83011 -0.00154 -0.00053 0.00029 -0.00001 1.83010 A2 1.95083 -0.00066 0.00064 -0.01370 -0.01346 1.93736 A3 1.89311 0.00004 0.00032 -0.00196 -0.00158 1.89153 A4 1.96060 0.00198 -0.00070 0.01086 0.01027 1.97087 A5 1.92415 -0.00080 -0.00020 0.00085 0.00054 1.92469 A6 1.90328 0.00083 0.00048 0.00314 0.00364 1.90692 A7 1.95574 -0.00028 -0.00067 -0.00756 -0.00848 1.94726 A8 1.97891 -0.00234 -0.00150 -0.00186 -0.00323 1.97569 A9 1.89854 -0.00023 0.00006 -0.00259 -0.00250 1.89604 A10 1.86142 0.00110 0.00064 0.00508 0.00580 1.86722 A11 1.89803 0.00143 0.00133 0.00615 0.00749 1.90553 A12 1.86779 0.00051 0.00033 0.00165 0.00188 1.86968 A13 2.08175 0.00026 -0.00712 0.00733 0.00021 2.08196 A14 1.97989 -0.00086 -0.00109 -0.00724 -0.00866 1.97123 A15 1.94440 0.00287 0.00094 0.01125 0.01230 1.95671 A16 1.89260 0.00075 0.00053 0.00227 0.00284 1.89544 A17 1.90454 -0.00040 0.00121 0.00266 0.00404 1.90857 A18 1.88917 -0.00042 -0.00009 -0.00336 -0.00341 1.88576 A19 1.84771 -0.00212 -0.00158 -0.00596 -0.00760 1.84011 A20 2.01192 -0.00033 -0.00110 -0.00241 -0.00368 2.00824 A21 1.91241 -0.00193 -0.00273 -0.00012 -0.00286 1.90955 A22 1.90654 -0.00241 -0.00206 -0.00482 -0.00689 1.89965 A23 1.89756 -0.00096 -0.00150 -0.00034 -0.00182 1.89574 A24 1.93162 0.00202 0.00242 0.00073 0.00305 1.93467 A25 1.92606 0.00234 0.00313 0.00326 0.00634 1.93241 A26 1.88912 0.00087 0.00086 0.00120 0.00195 1.89107 A27 1.76928 0.00134 0.00133 0.00452 0.00589 1.77516 A28 1.95757 0.00032 -0.00237 0.00488 0.00255 1.96012 A29 1.94784 -0.00082 -0.00025 -0.00158 -0.00191 1.94593 A30 1.94754 -0.00160 -0.00006 -0.00890 -0.00905 1.93848 A31 1.90517 0.00247 0.00206 0.00613 0.00820 1.91337 A32 1.93064 -0.00143 -0.00038 -0.00437 -0.00476 1.92588 A33 1.94617 0.00048 0.00020 -0.00450 -0.00447 1.94171 A34 1.92089 -0.00105 -0.00101 0.00006 -0.00090 1.91998 A35 1.90547 -0.00010 -0.00000 -0.00082 -0.00081 1.90466 A36 1.90259 -0.00038 -0.00014 0.00054 0.00046 1.90304 A37 1.87950 -0.00100 -0.00072 -0.00403 -0.00474 1.87476 A38 1.90851 0.00212 0.00174 0.00897 0.01068 1.91919 A39 1.86677 0.00238 0.00198 0.00247 0.00445 1.87122 A40 1.92339 0.00042 0.00030 -0.00053 -0.00029 1.92311 A41 1.87886 0.00007 -0.00053 0.00121 0.00068 1.87954 A42 1.92286 -0.00078 -0.00031 -0.00477 -0.00509 1.91777 A43 1.90092 -0.00156 -0.00141 0.00047 -0.00090 1.90002 A44 1.92893 -0.00128 -0.00050 -0.00503 -0.00555 1.92337 A45 1.90799 0.00318 0.00247 0.00899 0.01146 1.91946 A46 1.85781 0.00270 0.00147 0.00374 0.00521 1.86302 A47 2.04139 -0.00092 -0.00180 -0.00603 -0.00796 2.03343 A48 1.95724 0.00077 -0.00001 -0.00452 -0.00463 1.95262 A49 1.90069 0.00058 -0.00130 0.00551 0.00425 1.90494 A50 1.88338 -0.00142 -0.00047 -0.00525 -0.00572 1.87766 A51 1.92018 -0.00198 0.00032 -0.00229 -0.00194 1.91823 A52 1.90134 0.00032 0.00004 -0.00059 -0.00056 1.90078 A53 1.89990 0.00179 0.00147 0.00748 0.00893 1.90883 A54 1.84070 0.00070 0.00002 0.00140 0.00143 1.84212 A55 1.84691 0.00313 0.00051 0.00580 0.00630 1.85321 A56 1.91618 0.00046 0.00054 -0.00170 -0.00121 1.91497 A57 1.87212 0.00002 -0.00060 0.00364 0.00305 1.87518 A58 1.91963 0.00068 0.00066 0.00201 0.00267 1.92231 A59 1.95634 -0.00110 -0.00113 0.00059 -0.00052 1.95582 A60 1.91093 -0.00047 -0.00006 -0.00441 -0.00446 1.90646 A61 1.88808 0.00044 0.00062 0.00012 0.00072 1.88881 A62 1.96061 -0.00057 -0.00019 -0.00058 -0.00081 1.95980 A63 1.92544 0.00080 0.00030 0.00376 0.00405 1.92949 A64 1.89839 -0.00007 -0.00010 -0.00063 -0.00073 1.89767 A65 1.92988 0.00118 0.00078 0.00584 0.00662 1.93650 A66 1.89283 0.00037 0.00004 -0.00136 -0.00131 1.89153 A67 1.85295 -0.00182 -0.00088 -0.00767 -0.00854 1.84441 A68 1.84538 0.00112 0.00010 0.00218 0.00228 1.84766 A69 1.92571 0.00038 -0.00045 -0.00409 -0.00456 1.92114 A70 1.91357 -0.00159 -0.00100 -0.00337 -0.00437 1.90921 A71 1.89519 -0.00061 -0.00027 -0.00084 -0.00112 1.89407 A72 1.92938 0.00009 0.00017 0.00050 0.00064 1.93002 A73 1.89600 -0.00032 -0.00005 -0.00047 -0.00054 1.89545 A74 1.90344 0.00208 0.00165 0.00845 0.01010 1.91353 A75 1.90518 -0.00339 -0.00347 -0.00106 -0.00453 1.90065 A76 1.91086 -0.00097 -0.00113 -0.00208 -0.00319 1.90767 A77 1.89926 -0.00200 -0.00241 -0.00325 -0.00565 1.89361 A78 1.92791 0.00290 0.00312 0.00378 0.00683 1.93473 A79 1.92485 0.00319 0.00359 0.00323 0.00671 1.93157 A80 1.89551 0.00019 0.00044 -0.00074 -0.00045 1.89506 A81 1.85811 0.00173 0.00164 0.00155 0.00320 1.86131 A82 1.84790 0.00155 0.00057 0.00248 0.00305 1.85095 A83 1.85080 0.00357 0.00186 0.00505 0.00691 1.85771 D1 -2.94344 -0.00268 -0.00106 -0.04884 -0.04983 -2.99327 D2 1.23141 -0.00220 -0.00028 -0.04851 -0.04881 1.18261 D3 -0.84435 -0.00122 0.00022 -0.04765 -0.04746 -0.89181 D4 -0.81483 -0.00163 -0.00189 -0.04316 -0.04494 -0.85977 D5 -2.92317 -0.00115 -0.00111 -0.04283 -0.04391 -2.96708 D6 1.28426 -0.00017 -0.00061 -0.04197 -0.04257 1.24169 D7 1.28413 -0.00098 -0.00071 -0.04904 -0.04970 1.23443 D8 -0.82420 -0.00050 0.00008 -0.04871 -0.04868 -0.87288 D9 -2.89997 0.00048 0.00057 -0.04784 -0.04733 -2.94730 D10 -3.03359 0.00157 0.00049 0.03346 0.03379 -2.99980 D11 1.12738 0.00225 0.00045 0.04385 0.04445 1.17184 D12 -0.99922 0.00039 0.00047 0.03173 0.03220 -0.96702 D13 0.74515 0.00051 0.00073 0.04732 0.04794 0.79310 D14 2.90245 0.00157 0.00225 0.05414 0.05631 2.95877 D15 -1.35408 0.00107 0.00118 0.05461 0.05578 -1.29830 D16 2.79689 -0.00057 0.00002 0.04571 0.04562 2.84251 D17 -1.32899 0.00049 0.00154 0.05252 0.05399 -1.27500 D18 0.69766 -0.00001 0.00047 0.05300 0.05346 0.75112 D19 -1.34785 0.00033 -0.00037 0.05630 0.05593 -1.29192 D20 0.80945 0.00139 0.00115 0.06312 0.06430 0.87375 D21 2.83611 0.00088 0.00008 0.06360 0.06376 2.89987 D22 1.01334 0.00158 0.00126 0.01912 0.02026 1.03360 D23 -3.09481 -0.00078 -0.00062 0.01547 0.01480 -3.08001 D24 -1.08604 0.00109 0.00071 0.02301 0.02376 -1.06228 D25 1.07005 -0.00093 -0.00109 -0.06620 -0.06736 1.00269 D26 -1.04868 -0.00070 -0.00096 -0.06399 -0.06504 -1.11372 D27 -3.10681 0.00017 0.00012 -0.06250 -0.06246 3.11392 D28 -1.09071 0.00016 0.00028 -0.05907 -0.05868 -1.14940 D29 3.07374 0.00039 0.00041 -0.05686 -0.05636 3.01738 D30 1.01561 0.00126 0.00149 -0.05537 -0.05378 0.96183 D31 -3.11978 -0.00227 -0.00170 -0.06944 -0.07114 3.09227 D32 1.04467 -0.00204 -0.00157 -0.06723 -0.06882 0.97585 D33 -1.01345 -0.00117 -0.00049 -0.06574 -0.06624 -1.07969 D34 -2.93321 -0.00110 -0.00123 0.00459 0.00332 -2.92989 D35 1.27041 -0.00014 -0.00087 0.01018 0.00936 1.27976 D36 -0.90716 0.00214 0.00174 0.01344 0.01517 -0.89199 D37 -0.81280 0.00032 0.00023 -0.02717 -0.02690 -0.83970 D38 -2.92648 0.00120 0.00097 -0.02491 -0.02391 -2.95039 D39 1.26182 -0.00069 -0.00054 -0.03545 -0.03599 1.22583 D40 -2.99174 -0.00251 -0.00115 -0.03869 -0.03981 -3.03155 D41 1.17776 -0.00162 -0.00041 -0.03643 -0.03682 1.14094 D42 -0.91712 -0.00352 -0.00192 -0.04697 -0.04890 -0.96602 D43 1.28837 0.00043 0.00013 -0.03125 -0.03112 1.25725 D44 -0.82531 0.00131 0.00087 -0.02899 -0.02813 -0.85344 D45 -2.92019 -0.00058 -0.00064 -0.03954 -0.04021 -2.96040 D46 -1.06235 0.00278 0.00136 0.05467 0.05607 -1.00628 D47 1.13717 0.00343 0.00149 0.05532 0.05675 1.19392 D48 -3.11632 0.00163 0.00116 0.04956 0.05073 -3.06559 D49 -1.07274 -0.00055 -0.00090 0.00433 0.00349 -1.06925 D50 3.13949 0.00104 0.00095 0.00335 0.00433 -3.13936 D51 1.06030 -0.00240 -0.00154 -0.00552 -0.00701 1.05329 D52 3.12869 0.00063 0.00042 0.00135 0.00177 3.13046 D53 -1.05094 -0.00232 -0.00234 -0.00426 -0.00670 -1.05764 D54 1.03975 0.00158 0.00197 -0.00018 0.00189 1.04164 D55 -3.05235 -0.00149 0.00049 -0.02664 -0.02607 -3.07842 D56 -0.96562 -0.00109 -0.00154 -0.02242 -0.02390 -0.98953 D57 1.17365 -0.00225 -0.00066 -0.02962 -0.03031 1.14333 D58 2.78975 0.00186 0.00165 0.02377 0.02542 2.81516 D59 -1.36408 0.00027 0.00114 0.02172 0.02285 -1.34123 D60 0.69564 0.00192 0.00191 0.03070 0.03260 0.72824 D61 0.81821 0.00099 0.00148 0.02067 0.02215 0.84036 D62 2.94757 -0.00061 0.00096 0.01862 0.01958 2.96715 D63 -1.27590 0.00105 0.00173 0.02760 0.02933 -1.24657 D64 -1.30640 -0.00007 -0.00084 0.02201 0.02118 -1.28522 D65 0.82296 -0.00166 -0.00135 0.01995 0.01861 0.84157 D66 2.88268 -0.00001 -0.00059 0.02894 0.02836 2.91104 D67 0.94065 0.00001 0.00058 -0.00030 0.00027 0.94092 D68 2.99805 -0.00059 -0.00074 0.00114 0.00040 2.99844 D69 -1.18881 0.00156 0.00111 0.00942 0.01053 -1.17828 D70 3.06496 -0.00126 -0.00065 -0.00277 -0.00344 3.06152 D71 -1.16082 -0.00186 -0.00198 -0.00133 -0.00331 -1.16414 D72 0.93550 0.00029 -0.00013 0.00694 0.00682 0.94232 D73 -1.14939 0.00048 0.00093 0.00594 0.00686 -1.14253 D74 0.90801 -0.00011 -0.00040 0.00737 0.00698 0.91499 D75 3.00433 0.00204 0.00146 0.01565 0.01712 3.02145 D76 -1.02313 0.00111 0.00053 0.02363 0.02410 -0.99903 D77 3.12048 0.00144 0.00103 0.02883 0.02993 -3.13278 D78 1.06991 0.00166 0.00100 0.02825 0.02925 1.09916 D79 -1.07748 -0.00011 -0.00029 0.00550 0.00520 -1.07227 D80 3.12039 0.00021 0.00047 0.00518 0.00566 3.12605 D81 1.01118 0.00079 0.00042 0.00557 0.00601 1.01719 D82 1.03968 0.00193 0.00163 0.01587 0.01748 1.05716 D83 -3.11370 0.00088 0.00021 0.01782 0.01802 -3.09568 D84 -1.06414 0.00178 0.00096 0.02113 0.02209 -1.04204 D85 -0.81845 0.00017 -0.00019 -0.01338 -0.01355 -0.83200 D86 -2.98033 -0.00155 -0.00128 -0.02336 -0.02463 -3.00496 D87 1.27711 0.00022 -0.00032 -0.01586 -0.01618 1.26092 D88 -2.93665 0.00030 0.00125 -0.01575 -0.01449 -2.95114 D89 1.18465 -0.00143 0.00016 -0.02572 -0.02556 1.15909 D90 -0.84109 0.00035 0.00111 -0.01823 -0.01712 -0.85821 D91 1.26516 -0.00090 -0.00075 -0.02314 -0.02389 1.24128 D92 -0.89672 -0.00262 -0.00184 -0.03312 -0.03496 -0.93168 D93 -2.92247 -0.00085 -0.00089 -0.02562 -0.02652 -2.94898 D94 -3.13489 0.00072 0.00062 0.01775 0.01842 -3.11647 D95 -0.98323 0.00078 -0.00004 0.01427 0.01419 -0.96904 D96 1.09902 0.00109 0.00107 0.01673 0.01780 1.11682 D97 -0.96076 -0.00085 -0.00108 -0.00382 -0.00488 -0.96564 D98 -3.08975 -0.00016 -0.00032 0.00045 0.00012 -3.08962 D99 1.11538 -0.00138 -0.00157 -0.00732 -0.00889 1.10649 D100 -3.03955 -0.00049 0.00004 -0.00762 -0.00757 -3.04712 D101 1.11464 0.00020 0.00080 -0.00336 -0.00257 1.11208 D102 -0.96342 -0.00102 -0.00046 -0.01112 -0.01158 -0.97500 D103 1.14832 -0.00002 0.00003 -0.00518 -0.00515 1.14317 D104 -0.98067 0.00067 0.00079 -0.00092 -0.00014 -0.98081 D105 -3.05873 -0.00055 -0.00047 -0.00868 -0.00916 -3.06789 D106 1.07434 0.00105 0.00084 0.07170 0.07254 1.14688 D107 -1.03801 0.00020 -0.00008 0.06901 0.06894 -0.96907 D108 -3.10731 0.00170 0.00155 0.07302 0.07460 -3.03270 D109 -3.10431 0.00098 0.00042 0.07233 0.07273 -3.03158 D110 1.06653 0.00013 -0.00050 0.06964 0.06913 1.13566 D111 -1.00277 0.00163 0.00114 0.07366 0.07479 -0.92798 D112 -0.99573 0.00001 0.00006 0.06728 0.06732 -0.92841 D113 -3.10808 -0.00085 -0.00086 0.06459 0.06372 -3.04436 D114 1.10580 0.00066 0.00078 0.06860 0.06939 1.17519 D115 0.88843 -0.00054 -0.00028 0.00371 0.00341 0.89185 D116 3.00806 -0.00223 -0.00173 -0.00292 -0.00466 3.00340 D117 -1.18721 0.00017 0.00035 0.00744 0.00777 -1.17944 D118 3.04784 0.00097 0.00054 0.01254 0.01308 3.06092 D119 -1.11571 -0.00072 -0.00091 0.00591 0.00500 -1.11071 D120 0.97220 0.00168 0.00117 0.01627 0.01744 0.98964 D121 -1.21035 -0.00035 -0.00007 0.00577 0.00570 -1.20465 D122 0.90928 -0.00203 -0.00152 -0.00086 -0.00238 0.90690 D123 2.99720 0.00036 0.00056 0.00950 0.01006 3.00726 D124 1.08181 0.00024 0.00013 -0.00069 -0.00054 1.08127 D125 -1.09772 -0.00045 -0.00038 -0.00680 -0.00720 -1.10493 D126 3.13578 -0.00046 -0.00033 -0.00384 -0.00417 3.13161 D127 -3.09723 -0.00185 -0.00158 -0.03786 -0.03943 -3.13666 D128 1.05917 -0.00134 -0.00045 -0.03083 -0.03126 1.02790 D129 -1.02426 -0.00230 -0.00150 -0.03583 -0.03735 -1.06161 D130 3.13463 -0.00045 -0.00048 -0.00236 -0.00285 3.13177 D131 -1.04663 -0.00200 -0.00205 -0.00326 -0.00545 -1.05209 D132 1.04886 0.00217 0.00236 0.00033 0.00284 1.05170 Item Value Threshold Converged? Maximum Force 0.006273 0.002500 NO RMS Force 0.001635 0.001667 YES Maximum Displacement 0.334997 0.010000 NO RMS Displacement 0.064306 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540968 0.000000 3 O 1.426264 2.352851 0.000000 4 C 1.540211 2.539322 2.473391 0.000000 5 O 2.456924 1.429195 3.634066 2.862817 0.000000 6 C 2.556494 1.521257 2.945510 3.902670 2.372121 7 C 2.448179 3.697229 1.410872 3.090129 4.874864 8 C 2.565630 2.908966 3.814256 1.537516 2.416707 9 O 2.466096 3.808569 3.067565 1.431598 4.145806 10 C 2.928385 2.405971 4.146936 2.526509 1.422526 11 O 2.922951 2.408204 3.532484 4.264630 2.828763 12 O 3.552508 4.499733 2.197136 4.178670 5.814964 13 C 3.129836 4.350925 2.448208 4.005600 5.437800 14 O 3.793925 4.174123 4.853423 2.423878 3.646555 15 O 4.190068 3.597005 5.487434 3.741160 2.280347 16 C 4.817158 5.884226 3.544094 5.303645 7.169481 17 C 4.600529 5.852090 3.773786 5.285513 6.959271 18 O 3.049680 4.373105 3.027530 3.706389 5.141642 19 C 5.272072 6.371781 4.115229 5.976689 7.636514 20 C 5.919749 6.763753 4.544137 6.420346 8.113467 21 O 5.522106 6.674337 4.847574 6.342343 7.710971 22 O 6.604150 7.765721 5.481436 7.172722 9.005627 23 O 6.062431 6.828113 4.757851 6.306921 8.111207 24 H 1.096236 2.154400 2.078376 2.165130 2.784555 25 H 2.161822 1.101761 2.506912 2.857518 2.071487 26 H 2.155466 2.881714 2.605206 1.094633 3.344069 27 H 2.819974 2.144680 2.641446 4.270479 3.320871 28 H 3.490849 2.142313 3.910546 4.672019 2.562533 29 H 2.701223 4.120459 2.080073 2.758565 5.103517 30 H 2.887900 3.328150 4.247223 2.164751 2.686204 31 H 2.601499 3.959268 3.366103 1.954741 4.190620 32 H 3.322687 2.682845 4.273547 2.837236 2.075322 33 H 3.807851 3.238207 4.211564 5.205690 3.677218 34 H 3.277178 4.171403 2.557289 4.476580 5.328847 35 H 4.001797 4.693737 4.967433 2.524020 4.328417 36 H 4.674881 3.778397 5.890524 4.429343 2.434922 37 H 5.052007 6.272001 3.945919 5.229893 7.448656 38 H 4.896381 6.295942 4.215172 5.275934 7.296232 39 H 3.894402 5.096177 3.871300 4.623553 5.813679 40 H 5.447923 6.338041 4.232403 6.382332 7.663387 41 H 5.978813 6.622147 4.555632 6.698890 8.026360 42 H 6.862866 7.783473 5.515155 7.327571 9.123830 43 H 5.552864 6.526676 4.819717 6.570721 7.616689 44 H 7.017505 8.164686 5.970119 7.683302 9.377789 45 H 6.906671 7.560645 5.580548 7.184842 8.860464 6 7 8 9 10 6 C 0.000000 7 C 4.196100 0.000000 8 C 4.292132 4.576500 0.000000 9 O 4.995957 3.023866 2.423277 0.000000 10 C 3.694731 5.250077 1.523540 3.772024 0.000000 11 O 1.428577 4.503481 4.526905 5.099038 4.163513 12 O 4.858840 1.422127 5.689431 4.217118 6.206318 13 C 4.460840 1.535702 5.316603 3.732372 6.021691 14 O 5.626964 5.455086 1.420230 2.888279 2.397861 15 O 4.638343 6.557395 2.380479 4.791474 1.401660 16 C 6.191304 2.422777 6.838055 5.026636 7.509265 17 C 5.928253 2.543868 6.652053 4.743792 7.472484 18 O 4.607458 2.414553 4.760105 3.213571 5.636101 19 C 6.410897 2.923401 7.454748 5.593183 8.151942 20 C 6.995201 3.707652 7.943916 6.304185 8.462235 21 O 6.501423 3.798767 7.582367 5.796759 8.362718 22 O 7.829882 4.211606 8.654251 6.611873 9.453724 23 O 7.289724 4.120234 7.780501 6.271086 8.267281 24 H 2.710560 2.714146 2.919708 2.650389 3.412479 25 H 2.124885 3.897339 3.324625 4.203354 2.677249 26 H 4.310801 3.233849 2.145907 2.020293 2.843784 27 H 1.098291 3.788908 4.971582 5.255284 4.521421 28 H 1.098995 5.220821 4.823357 5.885017 3.899068 29 H 4.905849 1.096556 4.258728 2.293644 5.192743 30 H 4.476539 4.888869 1.101167 2.634177 2.130258 31 H 4.969699 3.270866 2.635293 0.973138 3.983338 32 H 4.030467 5.425170 2.167491 4.159060 1.102893 33 H 1.944178 5.110857 5.492512 6.006532 5.057236 34 H 3.912626 2.143411 5.691213 4.496525 6.146548 35 H 6.119423 5.319471 1.924404 2.462570 3.223958 36 H 4.637416 7.076440 3.214061 5.599551 1.915552 37 H 6.789346 2.705055 6.750201 4.713503 7.599542 38 H 6.586100 2.871952 6.618680 4.463676 7.624559 39 H 5.114300 3.243179 5.567981 4.105809 6.404534 40 H 6.134108 3.312188 7.824513 6.207274 8.342974 41 H 6.643002 3.953498 8.185478 6.772239 8.530025 42 H 7.980197 4.536605 8.862641 7.063557 9.464087 43 H 6.145409 3.964002 7.792792 6.224266 8.410901 44 H 8.096888 4.733322 9.117430 7.101435 9.912280 45 H 7.953179 5.028144 8.633399 7.211810 9.036966 11 12 13 14 15 11 O 0.000000 12 O 5.404402 0.000000 13 C 4.316469 2.439447 0.000000 14 O 5.943034 6.464096 6.338002 0.000000 15 O 4.884975 7.577136 7.200550 2.847169 0.000000 16 C 6.597934 1.426908 2.914082 7.508570 8.862945 17 C 5.764589 2.850626 1.534987 7.535989 8.658939 18 O 4.132066 3.663776 1.426466 5.788216 6.641280 19 C 6.525999 2.420790 2.546956 8.277167 9.441390 20 C 7.591792 2.376366 4.308125 8.554805 9.852600 21 O 6.074238 4.150541 2.439747 8.559376 9.454683 22 O 7.894281 3.659507 3.791861 9.375530 10.733598 23 O 8.070553 2.823603 5.107841 8.200519 9.660607 24 H 2.499596 3.997739 2.825717 4.229217 4.457048 25 H 3.338010 4.402558 4.836904 4.350164 3.938447 26 H 4.959086 4.005002 4.462439 2.572841 4.129208 27 H 2.088991 4.187722 4.057561 6.258076 5.597046 28 H 2.087940 5.774045 5.546614 6.089439 4.648442 29 H 5.175563 2.067015 2.175259 4.912576 6.460720 30 H 4.357843 6.150577 5.325545 2.073024 2.546091 31 H 4.797040 4.611826 3.570779 3.295821 4.857382 32 H 4.803998 6.174764 6.417463 2.616386 2.058470 33 H 0.969888 5.881536 4.763357 6.907064 5.708266 34 H 3.729262 2.763866 1.101683 6.852132 7.304951 35 H 6.324756 6.370208 6.139134 0.972568 3.703051 36 H 4.997785 8.003438 7.736444 3.698919 0.972206 37 H 7.157153 2.080709 3.293718 7.247361 8.924083 38 H 6.405834 3.301834 2.152101 7.342736 8.775681 39 H 4.424517 4.352938 1.933978 6.622113 7.322746 40 H 6.270039 2.689025 2.838923 8.765269 9.632131 41 H 7.287768 2.583409 4.451511 8.920507 9.918523 42 H 8.484308 3.320559 4.916539 9.439670 10.845136 43 H 5.720324 4.202485 2.596186 8.870645 9.508306 44 H 8.012515 4.342786 4.009467 9.913713 11.149140 45 H 8.798167 3.680107 5.973108 9.035414 10.431201 16 17 18 19 20 16 C 0.000000 17 C 2.511405 0.000000 18 O 4.160928 2.425297 0.000000 19 C 1.532481 1.532006 3.782994 0.000000 20 C 1.520156 3.873609 5.626874 2.531659 0.000000 21 O 3.782435 1.432569 2.920076 2.443148 4.967165 22 O 2.413093 2.430313 4.835370 1.423423 2.957730 23 O 2.398605 4.909788 6.315408 3.767793 1.427221 24 H 5.112106 4.323237 2.357804 5.260849 6.356539 25 H 5.825323 6.249556 5.093797 6.531471 6.499330 26 H 5.140729 5.630569 4.449643 6.067018 6.068859 27 H 5.480844 5.407958 4.532721 5.683380 6.154991 28 H 7.131861 6.996554 5.696527 7.403799 7.813984 29 H 2.737813 2.907848 2.591110 3.401397 4.069003 30 H 7.231523 6.653577 4.506089 7.645542 8.458515 31 H 5.368126 4.605017 2.707723 5.677289 6.749848 32 H 7.499730 7.823142 6.237386 8.318054 8.292743 33 H 7.013203 6.106963 4.685060 6.804295 7.927484 34 H 3.384570 2.160047 2.071437 2.873199 4.558717 35 H 7.272416 7.206355 5.510663 8.004348 8.389417 36 H 9.345611 9.230163 7.276764 9.937978 10.247149 37 H 1.100758 2.787656 4.283194 2.161361 2.137512 38 H 2.802434 1.094047 2.584867 2.144943 4.220442 39 H 4.677992 2.517177 0.972987 3.987970 6.120885 40 H 2.154115 2.154725 4.171546 1.103362 2.728912 41 H 2.151072 4.170659 5.853342 2.810831 1.100253 42 H 2.138820 4.153126 6.198015 2.702078 1.097702 43 H 3.979848 1.949610 3.254212 2.612221 5.012962 44 H 3.241537 2.553772 4.939223 1.932954 3.820971 45 H 3.228841 5.721514 7.226316 4.456881 1.939607 21 22 23 24 25 21 O 0.000000 22 O 2.908245 0.000000 23 O 6.152528 4.196169 0.000000 24 H 5.017451 6.559112 6.697275 0.000000 25 H 7.205774 7.912599 6.378638 3.052051 0.000000 26 H 6.829610 7.231962 5.731209 3.049416 2.768446 27 H 5.999222 7.099342 6.529180 3.062398 2.409134 28 H 7.546871 8.825025 8.029454 3.718288 2.446170 29 H 4.227895 4.472424 4.262307 2.993958 4.306841 30 H 7.417448 8.819560 8.445820 2.816734 4.010773 31 H 5.462784 6.685444 6.893192 2.367785 4.575356 32 H 8.831067 9.613211 7.933789 4.063434 2.480346 33 H 6.247279 8.148512 8.507801 3.371540 4.045200 34 H 2.636889 4.188234 5.455271 2.933674 4.681007 35 H 8.228840 9.005850 8.064561 4.326369 4.934978 36 H 10.009645 11.272003 10.039196 4.994663 3.999863 37 H 4.121908 2.633616 2.576423 5.350932 6.226547 38 H 2.023904 2.607738 5.089574 4.625652 6.696165 39 H 2.492378 4.901924 6.958844 3.074226 5.881939 40 H 2.662573 2.073440 4.071017 5.428220 6.481114 41 H 5.108868 3.414133 2.089364 6.410964 6.330301 42 H 5.082825 2.558990 2.085176 7.212991 7.567960 43 H 0.974251 3.244417 6.265216 5.056378 7.047550 44 H 2.507769 0.972102 5.120854 6.834286 8.409906 45 H 6.887395 4.741763 0.970243 7.569050 7.034317 26 27 28 29 30 26 H 0.000000 27 H 4.535304 0.000000 28 H 4.983136 1.781583 0.000000 29 H 2.852058 4.665257 5.914367 0.000000 30 H 3.049913 5.241465 5.051658 4.590461 0.000000 31 H 2.824338 5.301787 5.896900 2.686886 2.431531 32 H 2.717258 4.708227 4.122710 5.361190 3.053724 33 H 5.862997 2.320634 2.313414 5.887800 5.302968 34 H 4.943345 3.379023 4.955033 3.053482 5.689314 35 H 2.741494 6.674960 6.706965 4.621977 2.301835 36 H 4.717248 5.616024 4.417666 7.088822 3.445080 37 H 5.029755 6.202857 7.757962 2.560650 7.144080 38 H 5.613346 6.175955 7.673970 2.811533 6.595837 39 H 5.408151 5.022422 6.180262 3.490355 5.187136 40 H 6.485351 5.291061 7.060354 4.049304 8.017623 41 H 6.379670 5.700689 7.385037 4.559101 8.697382 42 H 7.013561 7.129636 8.825169 4.811669 9.326391 43 H 7.050984 5.560130 7.137343 4.608183 7.648488 44 H 7.854608 7.376142 9.098085 5.060889 9.181812 45 H 6.559627 7.136997 8.623602 5.222668 9.334726 31 32 33 34 35 31 H 0.000000 32 H 4.588308 0.000000 33 H 5.679084 5.655171 0.000000 34 H 4.306097 6.547513 3.997715 0.000000 35 H 2.857357 3.505320 7.294078 6.785811 0.000000 36 H 5.693556 2.264616 5.725089 7.726514 4.601316 37 H 5.110540 7.589671 7.671915 4.028107 6.891228 38 H 4.328769 7.985377 6.852614 3.051523 6.883660 39 H 3.490033 7.073606 4.826698 2.310297 6.327946 40 H 6.262550 8.499935 6.406456 2.726037 8.596082 41 H 7.173818 8.352761 7.511530 4.431106 8.856992 42 H 7.460713 9.327310 8.784940 5.209899 9.199778 43 H 5.902997 8.865542 5.760655 2.371242 8.638240 44 H 7.051903 10.155636 8.185486 4.289574 9.538113 45 H 7.848248 8.637136 9.182423 6.232144 8.935173 36 37 38 39 40 36 H 0.000000 37 H 9.490858 0.000000 38 H 9.433976 2.631969 0.000000 39 H 7.941884 4.849307 2.734200 0.000000 40 H 10.039097 3.063686 3.048156 4.292102 0.000000 41 H 10.224487 3.049055 4.754554 6.296684 2.555419 42 H 11.273683 2.496688 4.396330 6.583595 2.968847 43 H 9.982171 4.544790 2.824227 2.817967 2.410274 44 H 11.687245 3.521027 2.817490 4.812500 2.293944 45 H 10.758449 3.466144 5.946800 7.840403 4.626301 41 42 43 44 45 41 H 0.000000 42 H 1.784689 0.000000 43 H 4.941158 5.190533 0.000000 44 H 4.111842 3.412143 2.803732 0.000000 45 H 2.314503 2.310318 6.937215 5.636374 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 -1.396542 0.151275 0.178555 2 6 0 -2.337812 0.313576 1.387790 3 8 0 -0.130445 -0.184198 0.743076 4 6 0 -1.924230 -0.922341 -0.791572 5 8 0 -3.698986 0.461385 0.977966 6 6 0 -2.000576 1.519149 2.252131 7 6 0 1.005917 -0.234444 -0.091620 8 6 0 -3.429682 -0.787593 -1.073375 9 8 0 -1.208109 -0.927249 -2.031176 10 6 0 -4.220643 -0.622237 0.218218 11 8 0 -2.039173 2.702316 1.452469 12 8 0 1.957601 -0.867825 0.754293 13 6 0 1.483784 1.163624 -0.510465 14 8 0 -3.900240 -1.937906 -1.760695 15 8 0 -5.550949 -0.317169 -0.100952 16 6 0 3.278683 -1.008143 0.233603 17 6 0 2.934833 1.146014 -1.010796 18 8 0 0.623848 1.665395 -1.532004 19 6 0 3.864971 0.375112 -0.068674 20 6 0 4.098476 -1.762058 1.268217 21 8 0 3.410481 2.480832 -1.221216 22 8 0 5.154818 0.224579 -0.651570 23 8 0 3.583058 -3.087369 1.390098 24 1 0 -1.336585 1.112941 -0.344260 25 1 0 -2.247146 -0.579323 2.026845 26 1 0 -1.748833 -1.908475 -0.349988 27 1 0 -1.003157 1.374758 2.688652 28 1 0 -2.731195 1.579242 3.070896 29 1 0 0.827371 -0.857231 -0.976319 30 1 0 -3.603415 0.112314 -1.683745 31 1 0 -1.288875 -0.036203 -2.413945 32 1 0 -4.179004 -1.550813 0.811838 33 1 0 -1.829617 3.444248 2.040946 34 1 0 1.419274 1.816394 0.374654 35 1 0 -3.359385 -1.999403 -2.566662 36 1 0 -6.020751 -0.234702 0.746202 37 1 0 3.260067 -1.604149 -0.691653 38 1 0 2.962021 0.664270 -1.992693 39 1 0 0.981357 2.536706 -1.776358 40 1 0 3.949121 0.934750 0.878497 41 1 0 4.046177 -1.231450 2.230651 42 1 0 5.144606 -1.782146 0.936316 43 1 0 3.383355 2.926501 -0.355302 44 1 0 5.481241 1.124957 -0.818150 45 1 0 4.135062 -3.537116 2.049182 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4227752 0.1313915 0.1241768 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2284.7675259735 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) = -1297.85414060 A.U. after 12 cycles Convg = 0.3611D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005299996 RMS 0.001177336 Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.40D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00221 0.00230 0.00373 0.00444 0.00486 Eigenvalues --- 0.00501 0.00973 0.01156 0.01243 0.01270 Eigenvalues --- 0.01334 0.01340 0.01347 0.01360 0.01369 Eigenvalues --- 0.01380 0.01392 0.01945 0.02743 0.02782 Eigenvalues --- 0.02936 0.03183 0.04209 0.04330 0.04382 Eigenvalues --- 0.04434 0.04597 0.04689 0.04693 0.04776 Eigenvalues --- 0.05038 0.05073 0.05162 0.05220 0.05348 Eigenvalues --- 0.05449 0.05585 0.05614 0.05717 0.05956 Eigenvalues --- 0.05971 0.06123 0.06625 0.06745 0.06984 Eigenvalues --- 0.07041 0.07279 0.07349 0.07722 0.07771 Eigenvalues --- 0.09151 0.09578 0.11107 0.11271 0.11404 Eigenvalues --- 0.11610 0.12157 0.12501 0.13704 0.13729 Eigenvalues --- 0.14492 0.14596 0.15723 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16039 0.16126 Eigenvalues --- 0.16861 0.16914 0.17523 0.17595 0.18650 Eigenvalues --- 0.18669 0.19311 0.19538 0.19999 0.20085 Eigenvalues --- 0.21959 0.22300 0.25434 0.25837 0.25911 Eigenvalues --- 0.26241 0.26721 0.26772 0.27122 0.27536 Eigenvalues --- 0.27642 0.27817 0.30106 0.33727 0.34107 Eigenvalues --- 0.34246 0.34325 0.34374 0.34467 0.34485 Eigenvalues --- 0.34505 0.34525 0.34533 0.34574 0.34588 Eigenvalues --- 0.34609 0.34663 0.36818 0.37791 0.38208 Eigenvalues --- 0.38538 0.39423 0.40588 0.41302 0.41421 Eigenvalues --- 0.41500 0.41563 0.41692 0.41837 0.41920 Eigenvalues --- 0.43685 0.50925 0.51175 0.51222 0.51265 Eigenvalues --- 0.51276 0.51382 0.51410 0.514281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.957 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.81605 -1.81605 Cosine: 0.957 > 0.500 Length: 1.045 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.289 Iteration 1 RMS(Cart)= 0.16529154 RMS(Int)= 0.00542256 Iteration 2 RMS(Cart)= 0.00954693 RMS(Int)= 0.00016658 Iteration 3 RMS(Cart)= 0.00002765 RMS(Int)= 0.00016585 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016585 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91201 -0.00051 -0.00236 -0.00330 -0.00596 2.90605 R2 2.69525 0.00266 0.00145 0.00141 0.00286 2.69811 R3 2.91058 -0.00205 -0.00190 -0.00908 -0.01126 2.89932 R4 2.07159 -0.00060 -0.00017 -0.00078 -0.00095 2.07064 R5 2.70079 -0.00221 -0.00142 -0.00426 -0.00565 2.69514 R6 2.87476 -0.00075 -0.00128 -0.00259 -0.00387 2.87089 R7 2.08203 0.00140 0.00095 0.00243 0.00338 2.08541 R8 2.66616 -0.00091 -0.00061 -0.00409 -0.00470 2.66146 R9 2.90548 -0.00185 -0.00186 -0.00320 -0.00506 2.90042 R10 2.70533 0.00090 0.00048 0.00151 0.00199 2.70731 R11 2.06856 0.00071 0.00036 0.00135 0.00171 2.07027 R12 2.68818 -0.00202 -0.00088 -0.00158 -0.00221 2.68597 R13 2.69962 -0.00184 -0.00067 -0.00208 -0.00275 2.69687 R14 2.07547 0.00035 0.00047 0.00071 0.00118 2.07665 R15 2.07680 0.00063 0.00058 0.00125 0.00183 2.07863 R16 2.68743 -0.00363 -0.00245 -0.00725 -0.00980 2.67763 R17 2.90206 0.00067 0.00068 -0.00157 -0.00092 2.90114 R18 2.07219 0.00050 0.00027 0.00125 0.00152 2.07371 R19 2.87907 -0.00179 -0.00107 -0.00224 -0.00300 2.87608 R20 2.68384 -0.00146 -0.00041 -0.00290 -0.00331 2.68053 R21 2.08090 0.00124 0.00092 0.00227 0.00319 2.08410 R22 1.83896 -0.00039 -0.00080 -0.00038 -0.00118 1.83778 R23 2.64875 -0.00530 -0.00284 -0.00852 -0.01136 2.63740 R24 2.08417 0.00199 0.00141 0.00346 0.00487 2.08904 R25 1.83282 -0.00130 -0.00085 -0.00202 -0.00287 1.82995 R26 2.69647 -0.00158 -0.00162 -0.00385 -0.00554 2.69093 R27 2.90071 -0.00329 -0.00271 -0.00553 -0.00816 2.89254 R28 2.69563 0.00100 0.00090 0.00073 0.00163 2.69726 R29 2.08188 0.00131 0.00104 0.00248 0.00352 2.08540 R30 1.83789 -0.00094 -0.00070 -0.00134 -0.00204 1.83585 R31 1.83720 -0.00124 -0.00079 -0.00182 -0.00260 1.83460 R32 2.89597 -0.00054 -0.00108 -0.00085 -0.00190 2.89407 R33 2.87268 -0.00133 -0.00135 -0.00429 -0.00565 2.86703 R34 2.08013 0.00090 0.00078 0.00154 0.00232 2.08245 R35 2.89507 -0.00349 -0.00276 -0.00625 -0.00891 2.88616 R36 2.70716 0.00185 0.00111 0.00262 0.00373 2.71089 R37 2.06745 0.00049 0.00024 0.00091 0.00116 2.06861 R38 1.83868 -0.00100 -0.00061 -0.00165 -0.00226 1.83642 R39 2.68988 -0.00140 -0.00049 -0.00239 -0.00288 2.68700 R40 2.08505 0.00168 0.00124 0.00312 0.00436 2.08941 R41 2.69706 -0.00258 -0.00099 -0.00296 -0.00395 2.69311 R42 2.07918 0.00084 0.00077 0.00169 0.00245 2.08163 R43 2.07436 0.00069 0.00056 0.00139 0.00195 2.07631 R44 1.84107 -0.00117 -0.00077 -0.00155 -0.00232 1.83875 R45 1.83701 -0.00090 -0.00072 -0.00131 -0.00202 1.83498 R46 1.83349 -0.00135 -0.00090 -0.00213 -0.00302 1.83047 A1 1.83010 -0.00094 -0.00000 0.00037 0.00102 1.83113 A2 1.93736 -0.00012 -0.00707 -0.01044 -0.01863 1.91873 A3 1.89153 0.00008 -0.00083 0.00143 0.00077 1.89230 A4 1.97087 0.00101 0.00539 0.00800 0.01369 1.98456 A5 1.92469 -0.00050 0.00028 -0.00031 -0.00030 1.92438 A6 1.90692 0.00038 0.00191 0.00065 0.00271 1.90963 A7 1.94726 -0.00057 -0.00446 -0.01048 -0.01567 1.93159 A8 1.97569 -0.00108 -0.00170 -0.00040 -0.00165 1.97403 A9 1.89604 -0.00025 -0.00131 -0.00387 -0.00513 1.89091 A10 1.86722 0.00082 0.00305 0.00865 0.01198 1.87919 A11 1.90553 0.00109 0.00394 0.00606 0.01002 1.91555 A12 1.86968 0.00010 0.00099 0.00089 0.00165 1.87133 A13 2.08196 -0.00015 0.00011 -0.00457 -0.00446 2.07751 A14 1.97123 -0.00044 -0.00455 -0.00995 -0.01529 1.95594 A15 1.95671 0.00161 0.00646 0.00572 0.01244 1.96915 A16 1.89544 0.00064 0.00149 0.00819 0.00984 1.90528 A17 1.90857 -0.00069 0.00212 -0.00298 -0.00038 1.90820 A18 1.88576 -0.00009 -0.00179 0.00326 0.00160 1.88736 A19 1.84011 -0.00113 -0.00399 -0.00370 -0.00791 1.83220 A20 2.00824 -0.00024 -0.00193 -0.00734 -0.00974 1.99850 A21 1.90955 -0.00070 -0.00150 -0.00182 -0.00332 1.90623 A22 1.89965 -0.00166 -0.00362 -0.00629 -0.00992 1.88973 A23 1.89574 -0.00113 -0.00095 -0.00604 -0.00700 1.88874 A24 1.93467 0.00128 0.00160 0.00565 0.00721 1.94188 A25 1.93241 0.00137 0.00333 0.00514 0.00845 1.94086 A26 1.89107 0.00076 0.00103 0.00296 0.00388 1.89495 A27 1.77516 0.00108 0.00309 0.00841 0.01160 1.78676 A28 1.96012 0.00005 0.00134 0.00012 0.00161 1.96173 A29 1.94593 -0.00061 -0.00100 -0.00492 -0.00609 1.93984 A30 1.93848 -0.00092 -0.00476 -0.00639 -0.01143 1.92706 A31 1.91337 0.00208 0.00431 0.01406 0.01839 1.93176 A32 1.92588 -0.00142 -0.00250 -0.00948 -0.01197 1.91391 A33 1.94171 0.00017 -0.00235 -0.00313 -0.00594 1.93576 A34 1.91998 -0.00086 -0.00047 -0.00243 -0.00277 1.91721 A35 1.90466 0.00006 -0.00042 -0.00066 -0.00105 1.90361 A36 1.90304 -0.00006 0.00024 0.00106 0.00146 1.90450 A37 1.87476 -0.00071 -0.00249 -0.00546 -0.00790 1.86685 A38 1.91919 0.00143 0.00561 0.01080 0.01635 1.93555 A39 1.87122 0.00109 0.00234 0.00247 0.00481 1.87603 A40 1.92311 0.00008 -0.00015 -0.00158 -0.00189 1.92122 A41 1.87954 0.00016 0.00036 0.00112 0.00152 1.88106 A42 1.91777 -0.00055 -0.00267 -0.00562 -0.00834 1.90942 A43 1.90002 -0.00105 -0.00047 -0.00113 -0.00148 1.89855 A44 1.92337 -0.00078 -0.00292 -0.00516 -0.00817 1.91520 A45 1.91946 0.00216 0.00602 0.01265 0.01868 1.93814 A46 1.86302 0.00196 0.00274 0.00631 0.00905 1.87207 A47 2.03343 -0.00083 -0.00418 -0.01178 -0.01641 2.01703 A48 1.95262 0.00063 -0.00243 -0.00410 -0.00674 1.94588 A49 1.90494 -0.00069 0.00223 -0.00748 -0.00524 1.89970 A50 1.87766 -0.00083 -0.00301 -0.00301 -0.00597 1.87169 A51 1.91823 -0.00099 -0.00102 -0.00379 -0.00483 1.91341 A52 1.90078 0.00039 -0.00030 0.00595 0.00565 1.90643 A53 1.90883 0.00155 0.00469 0.01299 0.01766 1.92649 A54 1.84212 0.00010 0.00075 -0.00058 0.00016 1.84229 A55 1.85321 0.00230 0.00331 0.00707 0.01038 1.86360 A56 1.91497 0.00025 -0.00064 -0.00387 -0.00469 1.91028 A57 1.87518 -0.00009 0.00160 0.00291 0.00459 1.87976 A58 1.92231 0.00051 0.00140 0.00313 0.00455 1.92686 A59 1.95582 -0.00044 -0.00027 0.00144 0.00128 1.95710 A60 1.90646 -0.00029 -0.00235 -0.00310 -0.00544 1.90102 A61 1.88881 0.00007 0.00038 -0.00028 0.00005 1.88885 A62 1.95980 -0.00019 -0.00043 0.00287 0.00237 1.96216 A63 1.92949 0.00027 0.00213 0.00236 0.00443 1.93392 A64 1.89767 0.00005 -0.00038 -0.00065 -0.00104 1.89663 A65 1.93650 0.00095 0.00348 0.00629 0.00973 1.94623 A66 1.89153 0.00004 -0.00069 -0.00254 -0.00320 1.88832 A67 1.84441 -0.00120 -0.00449 -0.00934 -0.01380 1.83061 A68 1.84766 0.00115 0.00120 0.00418 0.00537 1.85304 A69 1.92114 -0.00030 -0.00240 -0.00692 -0.00942 1.91172 A70 1.90921 -0.00077 -0.00229 -0.00330 -0.00558 1.90363 A71 1.89407 -0.00027 -0.00059 -0.00046 -0.00104 1.89303 A72 1.93002 0.00010 0.00033 0.00033 0.00061 1.93063 A73 1.89545 0.00001 -0.00029 0.00075 0.00043 1.89588 A74 1.91353 0.00124 0.00530 0.00970 0.01499 1.92852 A75 1.90065 -0.00248 -0.00238 -0.00697 -0.00934 1.89131 A76 1.90767 -0.00100 -0.00168 -0.00669 -0.00837 1.89930 A77 1.89361 -0.00118 -0.00297 -0.00486 -0.00782 1.88579 A78 1.93473 0.00208 0.00359 0.00722 0.01073 1.94547 A79 1.93157 0.00229 0.00353 0.01006 0.01352 1.94508 A80 1.89506 0.00020 -0.00023 0.00083 0.00044 1.89550 A81 1.86131 0.00125 0.00168 0.00423 0.00591 1.86721 A82 1.85095 0.00098 0.00160 0.00278 0.00438 1.85533 A83 1.85771 0.00279 0.00363 0.00932 0.01295 1.87066 D1 -2.99327 -0.00173 -0.02618 -0.04955 -0.07558 -3.06885 D2 1.18261 -0.00161 -0.02564 -0.05284 -0.07852 1.10408 D3 -0.89181 -0.00089 -0.02494 -0.05109 -0.07612 -0.96793 D4 -0.85977 -0.00116 -0.02361 -0.04547 -0.06878 -0.92855 D5 -2.96708 -0.00104 -0.02307 -0.04876 -0.07173 -3.03881 D6 1.24169 -0.00033 -0.02236 -0.04701 -0.06933 1.17236 D7 1.23443 -0.00071 -0.02611 -0.05007 -0.07612 1.15831 D8 -0.87288 -0.00059 -0.02557 -0.05336 -0.07906 -0.95194 D9 -2.94730 0.00013 -0.02487 -0.05161 -0.07666 -3.02396 D10 -2.99980 -0.00028 0.01775 -0.07070 -0.05336 -3.05316 D11 1.17184 -0.00009 0.02335 -0.06268 -0.03890 1.13293 D12 -0.96702 -0.00093 0.01692 -0.06897 -0.05205 -1.01907 D13 0.79310 0.00062 0.02519 0.04222 0.06706 0.86016 D14 2.95877 0.00062 0.02958 0.03501 0.06435 3.02311 D15 -1.29830 0.00057 0.02930 0.03883 0.06809 -1.23021 D16 2.84251 0.00000 0.02397 0.04086 0.06452 2.90704 D17 -1.27500 0.00001 0.02836 0.03365 0.06181 -1.21319 D18 0.75112 -0.00005 0.02808 0.03746 0.06555 0.81667 D19 -1.29192 0.00034 0.02938 0.04648 0.07581 -1.21611 D20 0.87375 0.00035 0.03378 0.03927 0.07309 0.94685 D21 2.89987 0.00029 0.03350 0.04309 0.07683 2.97670 D22 1.03360 0.00089 0.01065 0.02490 0.03517 1.06877 D23 -3.08001 -0.00026 0.00777 0.02364 0.03121 -3.04880 D24 -1.06228 0.00084 0.01248 0.03235 0.04490 -1.01738 D25 1.00269 -0.00045 -0.03539 -0.03721 -0.07281 0.92988 D26 -1.11372 -0.00056 -0.03417 -0.03912 -0.07351 -1.18723 D27 3.11392 0.00010 -0.03282 -0.03574 -0.06878 3.04514 D28 -1.14940 0.00038 -0.03083 -0.02986 -0.06042 -1.20982 D29 3.01738 0.00027 -0.02961 -0.03177 -0.06112 2.95626 D30 0.96183 0.00093 -0.02825 -0.02838 -0.05639 0.90544 D31 3.09227 -0.00135 -0.03738 -0.04167 -0.07907 3.01320 D32 0.97585 -0.00145 -0.03616 -0.04358 -0.07977 0.89609 D33 -1.07969 -0.00079 -0.03480 -0.04019 -0.07504 -1.15473 D34 -2.92989 -0.00259 0.00174 -0.11993 -0.11827 -3.04817 D35 1.27976 -0.00216 0.00492 -0.11737 -0.11235 1.16741 D36 -0.89199 0.00014 0.00797 -0.10118 -0.09322 -0.98521 D37 -0.83970 -0.00009 -0.01413 -0.02167 -0.03563 -0.87533 D38 -2.95039 0.00045 -0.01256 -0.01931 -0.03174 -2.98214 D39 1.22583 -0.00081 -0.01891 -0.03070 -0.04952 1.17631 D40 -3.03155 -0.00135 -0.02091 -0.01956 -0.04043 -3.07198 D41 1.14094 -0.00081 -0.01935 -0.01720 -0.03654 1.10440 D42 -0.96602 -0.00208 -0.02569 -0.02858 -0.05432 -1.02034 D43 1.25725 0.00038 -0.01635 -0.01540 -0.03177 1.22549 D44 -0.85344 0.00092 -0.01478 -0.01304 -0.02788 -0.88132 D45 -2.96040 -0.00034 -0.02112 -0.02442 -0.04566 -3.00605 D46 -1.00628 0.00240 0.02946 0.07950 0.10918 -0.89710 D47 1.19392 0.00248 0.02982 0.06846 0.09802 1.29194 D48 -3.06559 0.00145 0.02665 0.06888 0.09557 -2.97002 D49 -1.06925 -0.00051 0.00183 -0.00284 -0.00085 -1.07010 D50 -3.13936 0.00061 0.00228 -0.00125 0.00110 -3.13826 D51 1.05329 -0.00179 -0.00369 -0.01399 -0.01757 1.03572 D52 3.13046 0.00013 0.00093 -0.00628 -0.00535 3.12511 D53 -1.05764 -0.00158 -0.00352 -0.01171 -0.01529 -1.07293 D54 1.04164 0.00112 0.00099 -0.00085 0.00020 1.04184 D55 -3.07842 -0.00112 -0.01370 -0.02980 -0.04329 -3.12171 D56 -0.98953 -0.00088 -0.01256 -0.02786 -0.04022 -1.02975 D57 1.14333 -0.00186 -0.01593 -0.03449 -0.05054 1.09279 D58 2.81516 0.00165 0.01335 0.02107 0.03439 2.84956 D59 -1.34123 0.00034 0.01200 0.00844 0.02043 -1.32080 D60 0.72824 0.00134 0.01713 0.01811 0.03521 0.76345 D61 0.84036 0.00086 0.01163 0.01452 0.02614 0.86650 D62 2.96715 -0.00045 0.01029 0.00189 0.01218 2.97933 D63 -1.24657 0.00054 0.01541 0.01157 0.02696 -1.21961 D64 -1.28522 -0.00019 0.01113 0.00750 0.01865 -1.26657 D65 0.84157 -0.00150 0.00978 -0.00513 0.00468 0.84626 D66 2.91104 -0.00050 0.01490 0.00454 0.01947 2.93051 D67 0.94092 0.00006 0.00014 0.00203 0.00214 0.94306 D68 2.99844 -0.00032 0.00021 0.00180 0.00200 3.00045 D69 -1.17828 0.00120 0.00553 0.01348 0.01901 -1.15928 D70 3.06152 -0.00095 -0.00180 -0.00232 -0.00416 3.05737 D71 -1.16414 -0.00133 -0.00174 -0.00255 -0.00429 -1.16843 D72 0.94232 0.00019 0.00358 0.00913 0.01271 0.95503 D73 -1.14253 0.00032 0.00361 0.00804 0.01164 -1.13090 D74 0.91499 -0.00006 0.00367 0.00781 0.01150 0.92650 D75 3.02145 0.00146 0.00899 0.01949 0.02851 3.04996 D76 -0.99903 0.00109 0.01266 0.04786 0.06034 -0.93869 D77 -3.13278 0.00146 0.01572 0.05262 0.06853 -3.06426 D78 1.09916 0.00153 0.01537 0.05235 0.06771 1.16687 D79 -1.07227 -0.00012 0.00273 0.00650 0.00917 -1.06310 D80 3.12605 0.00028 0.00297 0.00838 0.01139 3.13744 D81 1.01719 0.00056 0.00316 0.00765 0.01084 1.02802 D82 1.05716 0.00148 0.00919 0.02807 0.03715 1.09431 D83 -3.09568 0.00105 0.00947 0.02932 0.03874 -3.05694 D84 -1.04204 0.00136 0.01161 0.03238 0.04399 -0.99805 D85 -0.83200 -0.00017 -0.00712 -0.00241 -0.00948 -0.84148 D86 -3.00496 -0.00147 -0.01294 -0.01454 -0.02745 -3.03240 D87 1.26092 -0.00020 -0.00850 -0.00422 -0.01269 1.24823 D88 -2.95114 0.00097 -0.00761 0.01244 0.00484 -2.94630 D89 1.15909 -0.00032 -0.01343 0.00031 -0.01312 1.14597 D90 -0.85821 0.00094 -0.00899 0.01063 0.00163 -0.85658 D91 1.24128 -0.00057 -0.01255 -0.00480 -0.01736 1.22392 D92 -0.93168 -0.00186 -0.01837 -0.01693 -0.03533 -0.96700 D93 -2.94898 -0.00060 -0.01393 -0.00662 -0.02057 -2.96955 D94 -3.11647 0.00079 0.00968 0.03605 0.04578 -3.07070 D95 -0.96904 0.00047 0.00746 0.02356 0.03095 -0.93809 D96 1.11682 0.00130 0.00935 0.03654 0.04590 1.16272 D97 -0.96564 -0.00064 -0.00256 -0.01128 -0.01379 -0.97942 D98 -3.08962 -0.00007 0.00006 -0.00514 -0.00506 -3.09469 D99 1.10649 -0.00096 -0.00467 -0.01468 -0.01932 1.08716 D100 -3.04712 -0.00041 -0.00398 -0.01327 -0.01722 -3.06434 D101 1.11208 0.00015 -0.00135 -0.00713 -0.00850 1.10358 D102 -0.97500 -0.00074 -0.00608 -0.01667 -0.02276 -0.99775 D103 1.14317 -0.00003 -0.00270 -0.01176 -0.01446 1.12871 D104 -0.98081 0.00053 -0.00008 -0.00562 -0.00574 -0.98655 D105 -3.06789 -0.00036 -0.00481 -0.01516 -0.02000 -3.08789 D106 1.14688 0.00049 0.03811 0.04642 0.08459 1.23147 D107 -0.96907 0.00009 0.03622 0.04598 0.08226 -0.88681 D108 -3.03270 0.00110 0.03920 0.05159 0.09084 -2.94186 D109 -3.03158 0.00048 0.03821 0.04441 0.08257 -2.94901 D110 1.13566 0.00008 0.03632 0.04398 0.08025 1.21590 D111 -0.92798 0.00109 0.03929 0.04958 0.08882 -0.83916 D112 -0.92841 -0.00010 0.03537 0.04126 0.07663 -0.85178 D113 -3.04436 -0.00050 0.03348 0.04083 0.07430 -2.97006 D114 1.17519 0.00051 0.03646 0.04644 0.08288 1.25807 D115 0.89185 -0.00030 0.00179 -0.00052 0.00122 0.89307 D116 3.00340 -0.00139 -0.00245 -0.00898 -0.01146 2.99193 D117 -1.17944 0.00020 0.00408 0.00363 0.00768 -1.17175 D118 3.06092 0.00063 0.00687 0.00947 0.01635 3.07727 D119 -1.11071 -0.00047 0.00263 0.00101 0.00366 -1.10705 D120 0.98964 0.00112 0.00916 0.01362 0.02281 1.01245 D121 -1.20465 -0.00027 0.00299 0.00020 0.00318 -1.20147 D122 0.90690 -0.00137 -0.00125 -0.00825 -0.00950 0.89740 D123 3.00726 0.00022 0.00528 0.00435 0.00964 3.01690 D124 1.08127 0.00022 -0.00028 0.00091 0.00067 1.08194 D125 -1.10493 -0.00042 -0.00378 -0.00913 -0.01297 -1.11790 D126 3.13161 -0.00026 -0.00219 -0.00396 -0.00614 3.12547 D127 -3.13666 -0.00193 -0.02071 -0.06496 -0.08568 3.06084 D128 1.02790 -0.00111 -0.01643 -0.05439 -0.07076 0.95714 D129 -1.06161 -0.00197 -0.01962 -0.06169 -0.08135 -1.14296 D130 3.13177 -0.00006 -0.00150 0.00146 -0.00004 3.13173 D131 -1.05209 -0.00160 -0.00287 -0.00681 -0.00979 -1.06188 D132 1.05170 0.00156 0.00149 0.00571 0.00732 1.05902 Item Value Threshold Converged? Maximum Force 0.005300 0.002500 NO RMS Force 0.001177 0.001667 YES Maximum Displacement 0.728103 0.010000 NO RMS Displacement 0.167041 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537815 0.000000 3 O 1.427778 2.352395 0.000000 4 C 1.534254 2.515494 2.480716 0.000000 5 O 2.438739 1.426207 3.627489 2.851557 0.000000 6 C 2.550757 1.519208 2.894564 3.886192 2.378523 7 C 2.444147 3.695352 1.408383 3.076612 4.856942 8 C 2.545396 2.893912 3.815527 1.534839 2.412849 9 O 2.472180 3.802549 3.056342 1.432649 4.152233 10 C 2.915235 2.394990 4.162941 2.517848 1.421355 11 O 2.873662 2.402513 3.384303 4.254290 2.869604 12 O 3.563441 4.504492 2.201484 4.243804 5.823130 13 C 3.065644 4.346384 2.447086 3.876786 5.357849 14 O 3.777660 4.154956 4.868985 2.417891 3.642423 15 O 4.163104 3.584502 5.486286 3.728071 2.275828 16 C 4.806947 5.880314 3.538393 5.322812 7.157340 17 C 4.539097 5.844395 3.769204 5.158860 6.877246 18 O 2.956818 4.347253 3.010919 3.473752 5.018618 19 C 5.239656 6.381357 4.123390 5.929060 7.595181 20 C 5.933050 6.782282 4.552775 6.493144 8.140692 21 O 5.446987 6.681891 4.857246 6.170111 7.607633 22 O 6.564310 7.766147 5.479722 7.108374 8.954978 23 O 6.136280 6.895472 4.803308 6.459817 8.219909 24 H 1.095734 2.151844 2.079093 2.161514 2.729364 25 H 2.156553 1.103550 2.536925 2.793660 2.077433 26 H 2.158177 2.830054 2.649194 1.095539 3.311296 27 H 2.841135 2.136013 2.609836 4.250807 3.316285 28 H 3.481108 2.136049 3.892875 4.643596 2.541012 29 H 2.725678 4.114948 2.074308 2.763720 5.104524 30 H 2.842099 3.304695 4.207436 2.162881 2.670606 31 H 2.570229 3.960236 3.267552 1.958488 4.229982 32 H 3.309645 2.656407 4.302821 2.813037 2.070325 33 H 3.770198 3.235772 4.071654 5.196789 3.709927 34 H 3.205945 4.183873 2.564826 4.359545 5.246767 35 H 3.960675 4.654783 4.938663 2.490779 4.320027 36 H 4.656946 3.773992 5.902509 4.420942 2.433926 37 H 5.028680 6.238097 3.915088 5.227925 7.417765 38 H 4.833744 6.268139 4.194426 5.131034 7.206310 39 H 3.806359 5.096131 3.871884 4.376180 5.690196 40 H 5.412677 6.361523 4.249500 6.342040 7.624495 41 H 5.958927 6.615370 4.538343 6.740338 8.020724 42 H 6.857072 7.786822 5.510487 7.383310 9.128733 43 H 5.489087 6.560272 4.853212 6.423428 7.527539 44 H 6.952272 8.165243 5.966741 7.561874 9.300984 45 H 6.979472 7.629863 5.623651 7.343926 8.976457 6 7 8 9 10 6 C 0.000000 7 C 4.173530 0.000000 8 C 4.291994 4.548099 0.000000 9 O 5.009438 2.982509 2.421576 0.000000 10 C 3.692037 5.241601 1.521954 3.767989 0.000000 11 O 1.427122 4.377147 4.558013 5.122832 4.203440 12 O 4.760146 1.416941 5.744690 4.244228 6.273614 13 C 4.516610 1.535215 5.140629 3.549842 5.907320 14 O 5.618817 5.434823 1.418477 2.861674 2.396389 15 O 4.642400 6.529597 2.373130 4.785976 1.395651 16 C 6.116073 2.403534 6.844671 4.997057 7.539396 17 C 5.973270 2.534088 6.470742 4.546581 7.356070 18 O 4.724691 2.410342 4.461119 2.922076 5.420994 19 C 6.403676 2.916384 7.368613 5.477448 8.118432 20 C 6.893451 3.693023 8.019575 6.319787 8.561903 21 O 6.609693 3.797491 7.326355 5.538312 8.196853 22 O 7.824517 4.195248 8.548781 6.474980 9.403345 23 O 7.213660 4.123613 7.963279 6.359455 8.466766 24 H 2.738490 2.729397 2.862909 2.690750 3.355311 25 H 2.125657 3.909142 3.281197 4.142946 2.654312 26 H 4.253233 3.268289 2.145421 2.015918 2.820489 27 H 1.098915 3.808285 4.963429 5.272113 4.499424 28 H 1.099963 5.221518 4.799658 5.883522 3.870396 29 H 4.896678 1.097361 4.259378 2.292196 5.192701 30 H 4.476755 4.821853 1.102856 2.655931 2.124156 31 H 4.989694 3.106454 2.684147 0.972514 4.028321 32 H 4.000535 5.428525 2.162069 4.129090 1.105471 33 H 1.947972 4.994635 5.520424 6.035214 5.090117 34 H 3.981030 2.139842 5.518070 4.329585 6.041342 35 H 6.097397 5.251346 1.922229 2.405791 3.220082 36 H 4.641900 7.064515 3.210873 5.597225 1.916380 37 H 6.704667 2.669119 6.741678 4.676005 7.601419 38 H 6.624764 2.854381 6.423333 4.250961 7.486140 39 H 5.292344 3.240449 5.226435 3.781360 6.166934 40 H 6.125389 3.306753 7.741533 6.094140 8.321713 41 H 6.501608 3.919490 8.226974 6.757840 8.601213 42 H 7.867647 4.510937 8.914946 7.061455 9.542636 43 H 6.270309 3.979347 7.557424 5.989763 8.270804 44 H 8.130343 4.706107 8.937488 6.887471 9.810560 45 H 7.863438 5.029500 8.830357 7.303489 9.254309 11 12 13 14 15 11 O 0.000000 12 O 5.155452 0.000000 13 C 4.226413 2.425278 0.000000 14 O 5.971290 6.566442 6.150308 0.000000 15 O 4.948350 7.622315 7.045114 2.844045 0.000000 16 C 6.367170 1.423976 2.899231 7.553424 8.869022 17 C 5.656607 2.837539 1.530668 7.336471 8.495038 18 O 4.203348 3.651174 1.427328 5.441245 6.384143 19 C 6.324585 2.413609 2.541468 8.204986 9.365313 20 C 7.312855 2.375574 4.298514 8.694991 9.932793 21 O 6.008641 4.146093 2.441463 8.266501 9.219982 22 O 7.707427 3.649067 3.784028 9.276130 10.639449 23 O 7.853547 2.864285 5.106997 8.461809 9.856923 24 H 2.476585 3.982534 2.755261 4.177850 4.375187 25 H 3.332715 4.465556 4.870843 4.296310 3.921514 26 H 4.912767 4.158799 4.404403 2.579641 4.105428 27 H 2.093250 4.089532 4.248902 6.232959 5.582691 28 H 2.093345 5.726996 5.615634 6.059731 4.620442 29 H 5.128598 2.076110 2.166709 4.903700 6.455138 30 H 4.393433 6.137466 5.084358 2.084333 2.538136 31 H 4.828553 4.483637 3.229258 3.329257 4.916141 32 H 4.815107 6.282484 6.335992 2.614718 2.068355 33 H 0.968370 5.607305 4.723108 6.932197 5.765032 34 H 3.570143 2.732083 1.103546 6.680258 7.148431 35 H 6.343574 6.417745 5.898019 0.971491 3.717675 36 H 5.060123 8.062227 7.616525 3.700568 0.970829 37 H 6.964392 2.082324 3.264825 7.268057 8.910861 38 H 6.347916 3.290138 2.148003 7.109964 8.597881 39 H 4.547621 4.339802 1.937593 6.214251 7.023760 40 H 6.013480 2.672633 2.832066 8.707197 9.560544 41 H 6.942164 2.540750 4.444529 9.030432 9.965631 42 H 8.180082 3.310014 4.877050 9.560842 10.899936 43 H 5.616323 4.212950 2.604110 8.612448 9.291394 44 H 7.847914 4.333616 3.985648 9.721217 10.990095 45 H 8.557490 3.711655 5.977127 9.321842 10.648897 16 17 18 19 20 16 C 0.000000 17 C 2.498434 0.000000 18 O 4.141345 2.418293 0.000000 19 C 1.531474 1.527289 3.774493 0.000000 20 C 1.517168 3.861642 5.611011 2.529436 0.000000 21 O 3.780235 1.434543 2.910066 2.448933 4.971822 22 O 2.406273 2.425647 4.821777 1.421900 2.944927 23 O 2.386460 4.882085 6.298782 3.751820 1.425131 24 H 5.086162 4.256595 2.309665 5.199720 6.334446 25 H 5.871850 6.283570 5.063296 6.609706 6.591961 26 H 5.247347 5.580654 4.269739 6.113690 6.245356 27 H 5.431369 5.583720 4.786962 5.772541 6.045263 28 H 7.104746 7.064576 5.793295 7.443276 7.776526 29 H 2.709716 2.879515 2.576331 3.378364 4.041844 30 H 7.171640 6.402151 4.159845 7.476492 8.453034 31 H 5.175989 4.238336 2.268233 5.381652 6.595353 32 H 7.570150 7.743990 6.037537 8.336512 8.450303 33 H 6.764722 6.043548 4.834833 6.610060 7.603378 34 H 3.364044 2.161819 2.086175 2.865809 4.546482 35 H 7.257307 6.944116 5.115682 7.865466 8.462159 36 H 9.371621 9.104583 7.062342 9.896107 10.348414 37 H 1.101984 2.762622 4.243067 2.157373 2.135846 38 H 2.784020 1.094659 2.574623 2.138891 4.196641 39 H 4.653134 2.500418 0.971793 3.972796 6.102978 40 H 2.154160 2.152624 4.165449 1.105669 2.737714 41 H 2.143266 4.183262 5.842050 2.841126 1.101551 42 H 2.131172 4.107078 6.157392 2.655323 1.098735 43 H 3.996104 1.954515 3.246597 2.630708 5.042910 44 H 3.235763 2.522026 4.895825 1.933870 3.834696 45 H 3.222954 5.703967 7.214429 4.452563 1.945457 21 22 23 24 25 21 O 0.000000 22 O 2.913106 0.000000 23 O 6.138754 4.138991 0.000000 24 H 4.916720 6.500630 6.741769 0.000000 25 H 7.272283 7.972373 6.500783 3.052805 0.000000 26 H 6.745009 7.258559 5.982435 3.057408 2.662999 27 H 6.287665 7.187843 6.395124 3.159378 2.371479 28 H 7.678718 8.865010 8.017379 3.715811 2.471344 29 H 4.200184 4.432652 4.237088 3.082229 4.261173 30 H 7.067489 8.635125 8.557230 2.722145 3.967662 31 H 5.024747 6.373026 6.829420 2.369867 4.526429 32 H 8.718151 9.612004 8.185026 4.016015 2.434745 33 H 6.255595 7.972505 8.235923 3.368120 4.046287 34 H 2.659888 4.184785 5.467554 2.805022 4.773691 35 H 7.867275 8.836670 8.253275 4.271406 4.846680 36 H 9.827136 11.213907 10.252304 4.919536 4.004568 37 H 4.101161 2.624044 2.529774 5.341370 6.205650 38 H 2.015693 2.596537 5.029272 4.595256 6.674491 39 H 2.471709 4.877741 6.935517 3.006617 5.890056 40 H 2.681099 2.084532 4.087164 5.334126 6.608792 41 H 5.157022 3.455642 2.096053 6.342869 6.423690 42 H 5.037955 2.505675 2.093606 7.166083 7.650666 43 H 0.973023 3.260972 6.292111 4.933707 7.170794 44 H 2.487226 0.971031 5.085072 6.740397 8.481432 45 H 6.888566 4.700323 0.968643 7.606278 7.169241 26 27 28 29 30 26 H 0.000000 27 H 4.458799 0.000000 28 H 4.918637 1.785369 0.000000 29 H 2.861737 4.667446 5.910540 0.000000 30 H 3.053093 5.246497 5.022238 4.590841 0.000000 31 H 2.819060 5.320746 5.907919 2.600299 2.512654 32 H 2.671228 4.642575 4.077966 5.340761 3.049021 33 H 5.815232 2.337541 2.326267 5.847552 5.336172 34 H 4.911294 3.634220 5.050830 3.047643 5.424757 35 H 2.712509 6.633731 6.666922 4.572402 2.339729 36 H 4.695953 5.598432 4.390415 7.089252 3.434231 37 H 5.093229 6.131828 7.706490 2.507761 7.093733 38 H 5.521793 6.320515 7.722556 2.769567 6.358831 39 H 5.219882 5.368629 6.340753 3.464405 4.773515 40 H 6.555108 5.399938 7.113688 4.032100 7.830377 41 H 6.529464 5.556075 7.318817 4.514897 8.647269 42 H 7.181907 7.024812 8.775913 4.785025 9.290236 43 H 7.006793 5.891382 7.297971 4.599044 7.297353 44 H 7.831147 7.541543 9.179657 4.995303 8.910030 45 H 6.820412 6.979910 8.604093 5.194779 9.454646 31 32 33 34 35 31 H 0.000000 32 H 4.603586 0.000000 33 H 5.713501 5.659501 0.000000 34 H 3.976950 6.496941 3.892937 0.000000 35 H 2.874846 3.483317 7.311833 6.560993 0.000000 36 H 5.750016 2.287923 5.779775 7.610841 4.614888 37 H 4.933442 7.610417 7.469231 3.998513 6.859392 38 H 3.975113 7.862212 6.841872 3.054247 6.590059 39 H 3.014642 6.863975 5.056380 2.347517 5.863615 40 H 5.957244 8.550313 6.145992 2.713927 8.468078 41 H 6.987211 8.493522 7.111663 4.421623 8.898456 42 H 7.275400 9.470674 8.434331 5.157046 9.254186 43 H 5.476330 8.796870 5.726210 2.400964 8.310385 44 H 6.654123 10.112487 8.053761 4.290266 9.267128 45 H 7.785708 8.914909 8.876667 6.250500 9.145350 36 37 38 39 40 36 H 0.000000 37 H 9.491000 0.000000 38 H 9.289275 2.596666 0.000000 39 H 7.697687 4.797651 2.704335 0.000000 40 H 10.007257 3.063148 3.046261 4.288441 0.000000 41 H 10.296107 3.041258 4.754403 6.299587 2.602890 42 H 11.351283 2.522641 4.355349 6.529372 2.914995 43 H 9.821577 4.542694 2.820250 2.804371 2.443604 44 H 11.576338 3.489806 2.757512 4.757228 2.339534 45 H 10.995426 3.431124 5.895974 7.825735 4.655691 41 42 43 44 45 41 H 0.000000 42 H 1.786863 0.000000 43 H 5.017065 5.158837 0.000000 44 H 4.201368 3.379490 2.814838 0.000000 45 H 2.335270 2.332363 6.980920 5.625488 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 1.397895 -0.057362 0.257149 2 6 0 2.359081 0.085704 1.449009 3 8 0 0.133963 0.389230 0.748662 4 6 0 1.918393 0.755880 -0.935182 5 8 0 3.692518 -0.240771 1.062453 6 6 0 1.988657 -0.803652 2.623668 7 6 0 -0.998933 0.281294 -0.081061 8 6 0 3.399132 0.473132 -1.223615 9 8 0 1.154009 0.544311 -2.128261 10 6 0 4.231941 0.591979 0.044710 11 8 0 1.860030 -2.150852 2.170697 12 8 0 -1.999781 0.927509 0.686031 13 6 0 -1.389904 -1.178686 -0.350292 14 8 0 3.886293 1.393029 -2.187223 15 8 0 5.527737 0.149590 -0.225563 16 6 0 -3.298426 0.956256 0.102591 17 6 0 -2.818754 -1.286448 -0.888550 18 8 0 -0.477542 -1.733110 -1.297643 19 6 0 -3.815237 -0.475919 -0.062309 20 6 0 -4.191672 1.785851 1.005745 21 8 0 -3.219900 -2.659422 -0.997809 22 8 0 -5.084619 -0.440970 -0.702035 23 8 0 -3.793600 3.150202 0.900464 24 1 0 1.344730 -1.116232 -0.019622 25 1 0 2.318771 1.129736 1.804246 26 1 0 1.811508 1.823962 -0.716130 27 1 0 1.045654 -0.435142 3.050938 28 1 0 2.777199 -0.713579 3.385249 29 1 0 -0.843165 0.803438 -1.033585 30 1 0 3.504685 -0.564588 -1.581786 31 1 0 1.092572 -0.415919 -2.269566 32 1 0 4.235090 1.641412 0.392194 33 1 0 1.639203 -2.693434 2.941788 34 1 0 -1.321638 -1.717984 0.610078 35 1 0 3.278844 1.325431 -2.942360 36 1 0 6.032705 0.241199 0.598527 37 1 0 -3.264354 1.440000 -0.886954 38 1 0 -2.836245 -0.905848 -1.914764 39 1 0 -0.797512 -2.630696 -1.488275 40 1 0 -3.899278 -0.935406 0.939845 41 1 0 -4.094248 1.416052 2.038785 42 1 0 -5.231229 1.644371 0.679365 43 1 0 -3.200494 -3.033518 -0.099784 44 1 0 -5.339283 -1.365757 -0.853087 45 1 0 -4.379408 3.664371 1.475553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4301369 0.1303653 0.1279473 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2296.2624709551 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) = -1297.85855524 A.U. after 14 cycles Convg = 0.7562D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005314885 RMS 0.000927753 Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.44D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00252 0.00299 0.00452 0.00496 Eigenvalues --- 0.00511 0.00855 0.01163 0.01270 0.01302 Eigenvalues --- 0.01339 0.01347 0.01351 0.01361 0.01369 Eigenvalues --- 0.01381 0.01393 0.02188 0.02740 0.02825 Eigenvalues --- 0.02942 0.03251 0.04262 0.04347 0.04472 Eigenvalues --- 0.04523 0.04628 0.04717 0.04797 0.04811 Eigenvalues --- 0.05095 0.05193 0.05223 0.05287 0.05423 Eigenvalues --- 0.05512 0.05631 0.05740 0.05952 0.06035 Eigenvalues --- 0.06048 0.06274 0.06581 0.06687 0.06921 Eigenvalues --- 0.07081 0.07278 0.07292 0.07730 0.07758 Eigenvalues --- 0.09162 0.09465 0.10981 0.11125 0.11352 Eigenvalues --- 0.11483 0.12000 0.12978 0.13662 0.13727 Eigenvalues --- 0.14333 0.14941 0.15859 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16021 0.16118 0.16202 Eigenvalues --- 0.16723 0.16985 0.17400 0.17576 0.18604 Eigenvalues --- 0.18770 0.19398 0.19487 0.20100 0.20311 Eigenvalues --- 0.21984 0.22357 0.25452 0.25853 0.25915 Eigenvalues --- 0.26429 0.26713 0.26811 0.27129 0.27574 Eigenvalues --- 0.27736 0.27843 0.32576 0.34018 0.34231 Eigenvalues --- 0.34247 0.34331 0.34386 0.34467 0.34486 Eigenvalues --- 0.34507 0.34526 0.34538 0.34584 0.34594 Eigenvalues --- 0.34611 0.35218 0.37379 0.37780 0.38184 Eigenvalues --- 0.38908 0.39498 0.40742 0.41298 0.41447 Eigenvalues --- 0.41516 0.41579 0.41807 0.41879 0.41975 Eigenvalues --- 0.44645 0.51142 0.51187 0.51249 0.51267 Eigenvalues --- 0.51321 0.51409 0.51415 0.521111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.858 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.24543 -1.24543 Cosine: 0.858 > 0.500 Length: 1.167 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.429 Iteration 1 RMS(Cart)= 0.18461393 RMS(Int)= 0.00939875 Iteration 2 RMS(Cart)= 0.01372501 RMS(Int)= 0.00048844 Iteration 3 RMS(Cart)= 0.00019776 RMS(Int)= 0.00044788 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00044788 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90605 0.00104 -0.00318 -0.00120 -0.00508 2.90097 R2 2.69811 0.00202 0.00153 0.00028 0.00180 2.69991 R3 2.89932 0.00054 -0.00601 -0.00714 -0.01398 2.88534 R4 2.07064 -0.00131 -0.00051 -0.00300 -0.00350 2.06713 R5 2.69514 -0.00089 -0.00302 -0.00184 -0.00469 2.69045 R6 2.87089 0.00126 -0.00207 0.00141 -0.00066 2.87023 R7 2.08541 0.00057 0.00181 0.00151 0.00332 2.08872 R8 2.66146 0.00157 -0.00251 -0.00074 -0.00325 2.65821 R9 2.90042 0.00034 -0.00270 -0.00046 -0.00330 2.89713 R10 2.70731 -0.00030 0.00106 -0.00044 0.00062 2.70794 R11 2.07027 0.00055 0.00092 0.00164 0.00255 2.07282 R12 2.68597 0.00044 -0.00118 0.00432 0.00394 2.68991 R13 2.69687 -0.00158 -0.00147 -0.00247 -0.00394 2.69293 R14 2.07665 -0.00031 0.00063 -0.00053 0.00010 2.07675 R15 2.07863 0.00000 0.00098 0.00037 0.00135 2.07998 R16 2.67763 -0.00200 -0.00524 -0.00642 -0.01184 2.66578 R17 2.90114 0.00500 -0.00049 0.01229 0.01175 2.91289 R18 2.07371 0.00034 0.00081 0.00157 0.00238 2.07609 R19 2.87608 0.00074 -0.00160 0.00449 0.00364 2.87972 R20 2.68053 -0.00176 -0.00177 -0.00512 -0.00689 2.67365 R21 2.08410 0.00027 0.00171 0.00097 0.00268 2.08678 R22 1.83778 0.00075 -0.00063 0.00138 0.00075 1.83854 R23 2.63740 -0.00257 -0.00607 -0.00706 -0.01313 2.62427 R24 2.08904 0.00075 0.00260 0.00210 0.00470 2.09374 R25 1.82995 0.00009 -0.00153 -0.00056 -0.00209 1.82786 R26 2.69093 0.00056 -0.00296 -0.00069 -0.00380 2.68713 R27 2.89254 -0.00114 -0.00436 -0.00257 -0.00677 2.88577 R28 2.69726 0.00182 0.00087 0.00313 0.00400 2.70126 R29 2.08540 -0.00015 0.00188 0.00003 0.00191 2.08731 R30 1.83585 0.00066 -0.00109 0.00087 -0.00022 1.83563 R31 1.83460 0.00001 -0.00139 -0.00050 -0.00189 1.83271 R32 2.89407 0.00100 -0.00102 0.00254 0.00155 2.89562 R33 2.86703 0.00098 -0.00302 -0.00010 -0.00311 2.86392 R34 2.08245 0.00002 0.00124 0.00010 0.00134 2.08379 R35 2.88616 -0.00085 -0.00476 -0.00300 -0.00758 2.87858 R36 2.71089 0.00103 0.00199 0.00225 0.00424 2.71513 R37 2.06861 0.00042 0.00062 0.00121 0.00183 2.07044 R38 1.83642 0.00057 -0.00121 0.00039 -0.00081 1.83561 R39 2.68700 -0.00152 -0.00154 -0.00389 -0.00543 2.68157 R40 2.08941 0.00035 0.00233 0.00136 0.00368 2.09310 R41 2.69311 -0.00240 -0.00211 -0.00397 -0.00608 2.68702 R42 2.08163 -0.00003 0.00131 0.00048 0.00179 2.08342 R43 2.07631 0.00006 0.00104 0.00058 0.00163 2.07794 R44 1.83875 0.00012 -0.00124 -0.00003 -0.00127 1.83747 R45 1.83498 0.00054 -0.00108 0.00061 -0.00047 1.83451 R46 1.83047 0.00015 -0.00162 -0.00053 -0.00215 1.82832 A1 1.83113 -0.00011 0.00055 0.00958 0.01186 1.84299 A2 1.91873 0.00002 -0.00996 -0.01917 -0.03232 1.88641 A3 1.89230 -0.00068 0.00041 -0.00767 -0.00673 1.88557 A4 1.98456 0.00034 0.00732 0.00932 0.01767 2.00223 A5 1.92438 -0.00043 -0.00016 -0.00035 -0.00124 1.92314 A6 1.90963 0.00075 0.00145 0.00711 0.00880 1.91843 A7 1.93159 -0.00028 -0.00837 -0.01818 -0.02833 1.90326 A8 1.97403 -0.00067 -0.00088 0.00032 0.00060 1.97463 A9 1.89091 0.00011 -0.00274 0.00207 -0.00065 1.89025 A10 1.87919 0.00046 0.00640 0.00774 0.01489 1.89408 A11 1.91555 0.00042 0.00536 0.00652 0.01192 1.92747 A12 1.87133 0.00000 0.00088 0.00244 0.00284 1.87417 A13 2.07751 0.00531 -0.00238 0.01066 0.00828 2.08579 A14 1.95594 -0.00052 -0.00817 -0.02057 -0.03111 1.92483 A15 1.96915 0.00159 0.00665 0.01632 0.02393 1.99308 A16 1.90528 0.00035 0.00526 0.00549 0.01098 1.91626 A17 1.90820 -0.00059 -0.00020 0.00656 0.00778 1.91598 A18 1.88736 -0.00003 0.00085 -0.00267 -0.00140 1.88596 A19 1.83220 -0.00088 -0.00423 -0.00473 -0.00958 1.82262 A20 1.99850 0.00008 -0.00520 -0.00339 -0.00972 1.98878 A21 1.90623 0.00083 -0.00177 0.00193 0.00017 1.90640 A22 1.88973 -0.00052 -0.00530 -0.00245 -0.00777 1.88196 A23 1.88874 -0.00075 -0.00374 -0.00734 -0.01110 1.87764 A24 1.94188 -0.00009 0.00385 0.00266 0.00648 1.94836 A25 1.94086 0.00005 0.00452 0.00174 0.00623 1.94708 A26 1.89495 0.00044 0.00207 0.00305 0.00499 1.89994 A27 1.78676 -0.00151 0.00620 -0.01055 -0.00402 1.78274 A28 1.96173 0.00257 0.00086 0.01348 0.01458 1.97631 A29 1.93984 -0.00051 -0.00325 0.00335 -0.00005 1.93979 A30 1.92706 -0.00057 -0.00610 -0.01431 -0.02092 1.90614 A31 1.93176 0.00040 0.00983 0.00552 0.01537 1.94713 A32 1.91391 -0.00043 -0.00639 0.00170 -0.00468 1.90923 A33 1.93576 0.00020 -0.00318 -0.00962 -0.01415 1.92162 A34 1.91721 -0.00052 -0.00148 -0.00268 -0.00375 1.91346 A35 1.90361 -0.00001 -0.00056 0.00187 0.00154 1.90515 A36 1.90450 0.00005 0.00078 0.00363 0.00498 1.90948 A37 1.86685 -0.00007 -0.00422 0.00138 -0.00277 1.86409 A38 1.93555 0.00039 0.00874 0.00549 0.01400 1.94955 A39 1.87603 0.00098 0.00257 0.00543 0.00800 1.88403 A40 1.92122 -0.00019 -0.00101 -0.00052 -0.00211 1.91911 A41 1.88106 0.00014 0.00081 0.00102 0.00201 1.88307 A42 1.90942 -0.00028 -0.00446 -0.00519 -0.00961 1.89981 A43 1.89855 -0.00001 -0.00079 0.00240 0.00191 1.90045 A44 1.91520 -0.00023 -0.00437 -0.00414 -0.00860 1.90660 A45 1.93814 0.00057 0.00998 0.00656 0.01650 1.95464 A46 1.87207 0.00056 0.00484 0.00281 0.00765 1.87972 A47 2.01703 -0.00034 -0.00877 -0.00804 -0.01799 1.99904 A48 1.94588 -0.00055 -0.00360 -0.00830 -0.01221 1.93367 A49 1.89970 0.00312 -0.00280 0.01949 0.01664 1.91634 A50 1.87169 -0.00074 -0.00319 -0.00320 -0.00631 1.86538 A51 1.91341 -0.00238 -0.00258 -0.01237 -0.01474 1.89866 A52 1.90643 0.00083 0.00302 0.00623 0.00923 1.91566 A53 1.92649 -0.00024 0.00944 -0.00160 0.00779 1.93428 A54 1.84229 -0.00088 0.00009 -0.00657 -0.00649 1.83580 A55 1.86360 0.00101 0.00555 0.00369 0.00924 1.87284 A56 1.91028 0.00014 -0.00251 -0.00884 -0.01174 1.89853 A57 1.87976 0.00001 0.00245 0.00197 0.00465 1.88441 A58 1.92686 0.00009 0.00243 0.00334 0.00576 1.93262 A59 1.95710 0.00001 0.00068 0.00420 0.00510 1.96220 A60 1.90102 -0.00007 -0.00291 0.00027 -0.00262 1.89840 A61 1.88885 -0.00018 0.00002 -0.00073 -0.00079 1.88806 A62 1.96216 0.00054 0.00127 0.00537 0.00638 1.96854 A63 1.93392 -0.00010 0.00236 0.00133 0.00362 1.93754 A64 1.89663 -0.00012 -0.00055 -0.00261 -0.00311 1.89352 A65 1.94623 -0.00022 0.00520 0.00381 0.00896 1.95519 A66 1.88832 0.00022 -0.00171 -0.00323 -0.00484 1.88348 A67 1.83061 -0.00039 -0.00737 -0.00581 -0.01317 1.81743 A68 1.85304 0.00031 0.00287 0.00139 0.00426 1.85730 A69 1.91172 -0.00003 -0.00503 -0.01094 -0.01615 1.89557 A70 1.90363 0.00007 -0.00298 0.00280 -0.00018 1.90345 A71 1.89303 -0.00029 -0.00056 -0.00088 -0.00142 1.89161 A72 1.93063 -0.00012 0.00032 0.00053 0.00086 1.93148 A73 1.89588 0.00012 0.00023 0.00426 0.00438 1.90025 A74 1.92852 0.00025 0.00801 0.00402 0.01199 1.94052 A75 1.89131 -0.00043 -0.00499 -0.00414 -0.00912 1.88219 A76 1.89930 -0.00066 -0.00447 -0.00752 -0.01200 1.88730 A77 1.88579 0.00001 -0.00418 -0.00006 -0.00422 1.88157 A78 1.94547 0.00053 0.00573 0.00343 0.00901 1.95448 A79 1.94508 0.00045 0.00722 0.00722 0.01437 1.95946 A80 1.89550 0.00006 0.00023 0.00061 0.00064 1.89614 A81 1.86721 0.00077 0.00316 0.00527 0.00843 1.87564 A82 1.85533 0.00016 0.00234 0.00001 0.00235 1.85767 A83 1.87066 0.00120 0.00692 0.00667 0.01359 1.88425 D1 -3.06885 -0.00111 -0.04038 -0.07768 -0.11750 3.09684 D2 1.10408 -0.00103 -0.04195 -0.07475 -0.11674 0.98734 D3 -0.96793 -0.00070 -0.04067 -0.07937 -0.12022 -1.08815 D4 -0.92855 -0.00075 -0.03675 -0.07129 -0.10719 -1.03574 D5 -3.03881 -0.00068 -0.03833 -0.06835 -0.10643 3.13794 D6 1.17236 -0.00034 -0.03704 -0.07297 -0.10991 1.06245 D7 1.15831 -0.00023 -0.04067 -0.07858 -0.11893 1.03938 D8 -0.95194 -0.00016 -0.04224 -0.07564 -0.11818 -1.07013 D9 -3.02396 0.00018 -0.04096 -0.08026 -0.12166 3.13756 D10 -3.05316 0.00126 -0.02851 0.02263 -0.00702 -3.06018 D11 1.13293 0.00111 -0.02079 0.03459 0.01488 1.14782 D12 -1.01907 0.00019 -0.02781 0.01872 -0.00903 -1.02810 D13 0.86016 0.00031 0.03583 0.08369 0.11857 0.97872 D14 3.02311 0.00036 0.03438 0.08898 0.12267 -3.13741 D15 -1.23021 0.00044 0.03638 0.09637 0.13264 -1.09757 D16 2.90704 0.00041 0.03447 0.08865 0.12236 3.02939 D17 -1.21319 0.00045 0.03303 0.09394 0.12646 -1.08673 D18 0.81667 0.00053 0.03502 0.10133 0.13643 0.95310 D19 -1.21611 0.00067 0.04050 0.10030 0.14071 -1.07540 D20 0.94685 0.00071 0.03905 0.10559 0.14481 1.09166 D21 2.97670 0.00080 0.04105 0.11299 0.15479 3.13149 D22 1.06877 0.00061 0.01879 0.02318 0.04085 1.10962 D23 -3.04880 -0.00010 0.01668 0.01714 0.03331 -3.01548 D24 -1.01738 0.00038 0.02399 0.02785 0.05189 -0.96549 D25 0.92988 -0.00016 -0.03890 -0.00443 -0.04383 0.88605 D26 -1.18723 -0.00023 -0.03928 -0.00733 -0.04707 -1.23431 D27 3.04514 -0.00006 -0.03675 -0.00563 -0.04288 3.00225 D28 -1.20982 0.00030 -0.03229 0.01290 -0.01882 -1.22865 D29 2.95626 0.00023 -0.03266 0.01000 -0.02207 2.93418 D30 0.90544 0.00040 -0.03013 0.01170 -0.01788 0.88756 D31 3.01320 -0.00042 -0.04225 -0.00006 -0.04238 2.97081 D32 0.89609 -0.00050 -0.04262 -0.00295 -0.04563 0.85046 D33 -1.15473 -0.00033 -0.04009 -0.00125 -0.04144 -1.19617 D34 -3.04817 -0.00026 -0.06319 -0.07531 -0.13869 3.09633 D35 1.16741 0.00008 -0.06003 -0.05860 -0.11842 1.04899 D36 -0.98521 -0.00087 -0.04981 -0.07322 -0.12304 -1.10825 D37 -0.87533 -0.00006 -0.01904 -0.04968 -0.06800 -0.94333 D38 -2.98214 0.00010 -0.01696 -0.04623 -0.06274 -3.04488 D39 1.17631 -0.00004 -0.02646 -0.05252 -0.07868 1.09763 D40 -3.07198 -0.00131 -0.02160 -0.06092 -0.08220 3.12900 D41 1.10440 -0.00115 -0.01952 -0.05747 -0.07694 1.02745 D42 -1.02034 -0.00129 -0.02902 -0.06376 -0.09288 -1.11322 D43 1.22549 0.00005 -0.01697 -0.05731 -0.07416 1.15133 D44 -0.88132 0.00020 -0.01490 -0.05386 -0.06890 -0.95022 D45 -3.00605 0.00006 -0.02439 -0.06015 -0.08484 -3.09089 D46 -0.89710 0.00283 0.05833 0.17686 0.23582 -0.66128 D47 1.29194 0.00287 0.05237 0.16690 0.21857 1.51050 D48 -2.97002 0.00211 0.05106 0.16442 0.21556 -2.75446 D49 -1.07010 -0.00026 -0.00045 0.01012 0.00997 -1.06013 D50 -3.13826 -0.00023 0.00059 0.00692 0.00768 -3.13059 D51 1.03572 -0.00084 -0.00939 0.00140 -0.00786 1.02785 D52 3.12511 -0.00020 -0.00286 -0.01235 -0.01521 3.10991 D53 -1.07293 -0.00036 -0.00817 -0.01250 -0.02072 -1.09365 D54 1.04184 0.00017 0.00011 -0.00557 -0.00541 1.03643 D55 -3.12171 -0.00265 -0.02313 -0.03878 -0.06176 3.09971 D56 -1.02975 -0.00076 -0.02149 -0.03561 -0.05667 -1.08642 D57 1.09279 -0.00141 -0.02700 -0.03940 -0.06651 1.02629 D58 2.84956 -0.00033 0.01838 0.00313 0.02143 2.87099 D59 -1.32080 -0.00158 0.01092 -0.00463 0.00621 -1.31460 D60 0.76345 -0.00056 0.01881 0.00234 0.02110 0.78455 D61 0.86650 0.00037 0.01397 0.01696 0.03084 0.89734 D62 2.97933 -0.00088 0.00651 0.00921 0.01562 2.99495 D63 -1.21961 0.00014 0.01441 0.01618 0.03051 -1.18910 D64 -1.26657 0.00052 0.00996 0.01831 0.02830 -1.23827 D65 0.84626 -0.00072 0.00250 0.01056 0.01307 0.85933 D66 2.93051 0.00029 0.01040 0.01753 0.02796 2.95847 D67 0.94306 -0.00006 0.00114 0.00241 0.00340 0.94646 D68 3.00045 0.00000 0.00107 0.00477 0.00574 3.00619 D69 -1.15928 0.00055 0.01015 0.01179 0.02190 -1.13738 D70 3.05737 -0.00055 -0.00222 -0.00466 -0.00697 3.05040 D71 -1.16843 -0.00049 -0.00229 -0.00231 -0.00462 -1.17305 D72 0.95503 0.00006 0.00679 0.00471 0.01153 0.96656 D73 -1.13090 -0.00010 0.00622 0.00470 0.01097 -1.11993 D74 0.92650 -0.00005 0.00615 0.00705 0.01331 0.93981 D75 3.04996 0.00050 0.01523 0.01407 0.02946 3.07942 D76 -0.93869 0.00113 0.03224 0.06886 0.10060 -0.83809 D77 -3.06426 0.00119 0.03661 0.08013 0.11726 -2.94700 D78 1.16687 0.00102 0.03618 0.07298 0.10914 1.27600 D79 -1.06310 0.00007 0.00490 0.00932 0.01399 -1.04911 D80 3.13744 0.00022 0.00609 0.00801 0.01429 -3.13145 D81 1.02802 0.00015 0.00579 0.00748 0.01330 1.04132 D82 1.09431 0.00110 0.01985 0.03824 0.05789 1.15220 D83 -3.05694 0.00120 0.02070 0.03927 0.05990 -2.99703 D84 -0.99805 0.00104 0.02351 0.04141 0.06498 -0.93307 D85 -0.84148 0.00021 -0.00507 -0.00921 -0.01418 -0.85566 D86 -3.03240 0.00016 -0.01467 -0.01938 -0.03395 -3.06636 D87 1.24823 0.00074 -0.00678 -0.01163 -0.01834 1.22989 D88 -2.94630 -0.00177 0.00259 -0.02002 -0.01748 -2.96378 D89 1.14597 -0.00181 -0.00701 -0.03019 -0.03725 1.10871 D90 -0.85658 -0.00123 0.00087 -0.02244 -0.02164 -0.87822 D91 1.22392 -0.00051 -0.00927 -0.01426 -0.02359 1.20033 D92 -0.96700 -0.00056 -0.01888 -0.02442 -0.04336 -1.01036 D93 -2.96955 0.00002 -0.01099 -0.01668 -0.02774 -2.99730 D94 -3.07070 0.00113 0.02446 0.05730 0.08197 -2.98873 D95 -0.93809 0.00095 0.01654 0.05170 0.06810 -0.86999 D96 1.16272 0.00030 0.02452 0.05049 0.07494 1.23766 D97 -0.97942 -0.00004 -0.00737 -0.01460 -0.02176 -1.00119 D98 -3.09469 0.00008 -0.00271 -0.01023 -0.01285 -3.10753 D99 1.08716 -0.00009 -0.01032 -0.01624 -0.02644 1.06073 D100 -3.06434 -0.00015 -0.00920 -0.01384 -0.02296 -3.08730 D101 1.10358 -0.00003 -0.00454 -0.00947 -0.01404 1.08954 D102 -0.99775 -0.00020 -0.01216 -0.01548 -0.02763 -1.02539 D103 1.12871 0.00011 -0.00773 -0.01574 -0.02342 1.10529 D104 -0.98655 0.00023 -0.00307 -0.01137 -0.01450 -1.00105 D105 -3.08789 0.00006 -0.01068 -0.01737 -0.02809 -3.11598 D106 1.23147 -0.00008 0.04520 -0.00519 0.04014 1.27161 D107 -0.88681 -0.00007 0.04395 -0.00237 0.04168 -0.84513 D108 -2.94186 0.00022 0.04854 0.00106 0.04969 -2.89217 D109 -2.94901 0.00011 0.04412 -0.01229 0.03175 -2.91726 D110 1.21590 0.00012 0.04288 -0.00947 0.03329 1.24919 D111 -0.83916 0.00040 0.04746 -0.00604 0.04130 -0.79785 D112 -0.85178 -0.00009 0.04094 -0.00985 0.03111 -0.82067 D113 -2.97006 -0.00008 0.03970 -0.00703 0.03265 -2.93740 D114 1.25807 0.00021 0.04428 -0.00360 0.04066 1.29873 D115 0.89307 0.00001 0.00065 0.00705 0.00760 0.90067 D116 2.99193 -0.00000 -0.00613 0.00383 -0.00233 2.98960 D117 -1.17175 0.00031 0.00410 0.01190 0.01599 -1.15576 D118 3.07727 0.00013 0.00873 0.01595 0.02465 3.10192 D119 -1.10705 0.00012 0.00196 0.01273 0.01472 -1.09233 D120 1.01245 0.00043 0.01219 0.02080 0.03304 1.04549 D121 -1.20147 -0.00033 0.00170 0.00913 0.01078 -1.19069 D122 0.89740 -0.00034 -0.00508 0.00591 0.00085 0.89825 D123 3.01690 -0.00002 0.00515 0.01398 0.01917 3.03607 D124 1.08194 0.00028 0.00036 0.00645 0.00677 1.08871 D125 -1.11790 -0.00019 -0.00693 -0.00451 -0.01142 -1.12932 D126 3.12547 -0.00012 -0.00328 0.00077 -0.00250 3.12298 D127 3.06084 -0.00122 -0.04578 -0.08625 -0.13209 2.92876 D128 0.95714 -0.00115 -0.03781 -0.07484 -0.11258 0.84456 D129 -1.14296 -0.00139 -0.04347 -0.08315 -0.12663 -1.26959 D130 3.13173 0.00030 -0.00002 0.00789 0.00787 3.13960 D131 -1.06188 -0.00047 -0.00523 -0.00197 -0.00736 -1.06924 D132 1.05902 0.00029 0.00391 0.00628 0.01034 1.06936 Item Value Threshold Converged? Maximum Force 0.005315 0.002500 NO RMS Force 0.000928 0.001667 YES Maximum Displacement 0.928211 0.010000 NO RMS Displacement 0.186999 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535128 0.000000 3 O 1.428733 2.361613 0.000000 4 C 1.526857 2.478514 2.489387 0.000000 5 O 2.410444 1.423726 3.617734 2.836399 0.000000 6 C 2.548720 1.518859 2.838546 3.860373 2.389113 7 C 2.449426 3.703482 1.406662 3.105842 4.836538 8 C 2.510917 2.877619 3.809808 1.533094 2.414356 9 O 2.485595 3.790051 3.027673 1.432979 4.170614 10 C 2.894930 2.387140 4.188969 2.505670 1.423439 11 O 2.848843 2.400694 3.232690 4.264974 2.893081 12 O 3.559251 4.498988 2.191696 4.320764 5.801780 13 C 3.030923 4.351095 2.462811 3.812916 5.262261 14 O 3.750523 4.134752 4.887387 2.410335 3.643675 15 O 4.121986 3.574005 5.483319 3.714759 2.273603 16 C 4.793568 5.870173 3.520745 5.374855 7.124328 17 C 4.506174 5.843611 3.771798 5.108442 6.782814 18 O 2.946808 4.374949 3.042639 3.367624 4.933845 19 C 5.219686 6.386144 4.131962 5.935614 7.525800 20 C 5.928864 6.781156 4.542141 6.571802 8.130954 21 O 5.407461 6.696333 4.880675 6.074760 7.483751 22 O 6.541854 7.764883 5.477855 7.111987 8.884339 23 O 6.142318 6.893603 4.778968 6.568252 8.253135 24 H 1.093881 2.143123 2.077629 2.160060 2.634886 25 H 2.155011 1.105304 2.605932 2.697557 2.085089 26 H 2.160729 2.731599 2.725224 1.096889 3.239974 27 H 2.855955 2.129966 2.575302 4.203443 3.317556 28 H 3.471619 2.127988 3.864999 4.603468 2.538015 29 H 2.782451 4.146260 2.073751 2.856764 5.148509 30 H 2.767182 3.279435 4.129913 2.163543 2.664416 31 H 2.514846 3.958747 3.045927 1.964478 4.323893 32 H 3.302661 2.636135 4.369350 2.781807 2.067103 33 H 3.755159 3.236200 3.927740 5.206220 3.728649 34 H 3.147519 4.184985 2.587719 4.276385 5.112422 35 H 3.888821 4.591725 4.880320 2.434012 4.306681 36 H 4.625318 3.770775 5.916146 4.408777 2.431733 37 H 5.003838 6.204509 3.866454 5.270333 7.384075 38 H 4.805575 6.256526 4.175728 5.081896 7.128033 39 H 3.816760 5.165064 3.924105 4.265962 5.624321 40 H 5.379278 6.365001 4.265039 6.334846 7.531017 41 H 5.938404 6.605295 4.525896 6.799414 7.986659 42 H 6.843859 7.779987 5.495569 7.450239 9.102530 43 H 5.458464 6.596450 4.907268 6.339098 7.400802 44 H 6.892019 8.149511 5.952439 7.487993 9.183666 45 H 6.982603 7.625023 5.599335 7.451239 9.010027 6 7 8 9 10 6 C 0.000000 7 C 4.131208 0.000000 8 C 4.294853 4.532686 0.000000 9 O 5.025020 2.969149 2.427042 0.000000 10 C 3.695156 5.256794 1.523882 3.766370 0.000000 11 O 1.425039 4.230050 4.596668 5.203854 4.234082 12 O 4.615368 1.410673 5.787074 4.266359 6.341655 13 C 4.565072 1.541435 4.972436 3.475898 5.795177 14 O 5.612226 5.448106 1.414832 2.820080 2.399300 15 O 4.652795 6.507295 2.370829 4.793743 1.388702 16 C 5.996621 2.382856 6.856759 4.990644 7.582675 17 C 6.000374 2.525683 6.312715 4.473423 7.252121 18 O 4.870077 2.431453 4.223332 2.824299 5.256909 19 C 6.362784 2.914293 7.290342 5.443873 8.086531 20 C 6.735378 3.676084 8.079345 6.324178 8.656526 21 O 6.713294 3.799396 7.082165 5.426903 8.024623 22 O 7.781268 4.184180 8.467980 6.435166 9.368325 23 O 7.022997 4.093729 8.095155 6.371275 8.628952 24 H 2.782428 2.738577 2.762119 2.776871 3.253373 25 H 2.128779 3.966012 3.227449 4.039995 2.632802 26 H 4.148468 3.409851 2.143846 2.009947 2.768499 27 H 1.098968 3.800725 4.945772 5.254785 4.484563 28 H 1.100678 5.198777 4.788912 5.882675 3.856758 29 H 4.879091 1.098620 4.328438 2.331746 5.272815 30 H 4.482310 4.719780 1.104274 2.707340 2.124767 31 H 5.007332 2.789705 2.801142 0.972912 4.133685 32 H 3.975604 5.492708 2.159293 4.082490 1.107957 33 H 1.950509 4.850695 5.556617 6.119257 5.115098 34 H 4.039070 2.141199 5.314561 4.250591 5.895422 35 H 6.054593 5.190187 1.914480 2.311079 3.212747 36 H 4.651221 7.059316 3.212041 5.603263 1.915809 37 H 6.574897 2.624015 6.759872 4.657041 7.640948 38 H 6.644188 2.831913 6.282828 4.176151 7.391450 39 H 5.520557 3.255480 4.961375 3.669083 5.991569 40 H 6.078703 3.305217 7.638002 6.052236 8.269671 41 H 6.321893 3.898967 8.260006 6.749657 8.673818 42 H 7.717641 4.488499 8.951586 7.058111 9.615984 43 H 6.398846 4.004556 7.311510 5.891239 8.100867 44 H 8.127164 4.667876 8.752776 6.761842 9.692581 45 H 7.654800 5.001420 8.968882 7.312418 9.425921 11 12 13 14 15 11 O 0.000000 12 O 4.835130 0.000000 13 C 4.156232 2.407739 0.000000 14 O 6.004384 6.681705 5.983204 0.000000 15 O 4.989907 7.647273 6.865882 2.849488 0.000000 16 C 6.080201 1.421966 2.886304 7.633236 8.867674 17 C 5.557480 2.816262 1.527083 7.179144 8.317971 18 O 4.341855 3.650676 1.429444 5.157735 6.152758 19 C 6.094955 2.402639 2.540553 8.165047 9.263789 20 C 6.957285 2.376642 4.294354 8.846791 9.987496 21 O 5.988247 4.134846 2.443329 7.993938 8.947022 22 O 7.491123 3.638666 3.779106 9.231700 10.534775 23 O 7.501729 2.879882 5.088789 8.707380 10.002609 24 H 2.507953 3.939537 2.712889 4.085042 4.234183 25 H 3.330972 4.571753 4.930557 4.232941 3.907684 26 H 4.855146 4.390293 4.455290 2.600469 4.059729 27 H 2.095985 3.961366 4.417496 6.199160 5.576532 28 H 2.096423 5.626993 5.662843 6.039476 4.618284 29 H 5.072717 2.082334 2.169671 4.991512 6.517195 30 H 4.437075 6.058927 4.807175 2.092028 2.541939 31 H 4.919701 4.173137 2.853800 3.412954 5.066999 32 H 4.817872 6.436658 6.286076 2.618026 2.075682 33 H 0.967264 5.251173 4.697513 6.962548 5.802751 34 H 3.431983 2.693461 1.104555 6.486590 6.919136 35 H 6.361002 6.449420 5.676219 0.971373 3.747886 36 H 5.089566 8.103164 7.467647 3.711889 0.969829 37 H 6.718387 2.085183 3.231667 7.352653 8.920021 38 H 6.297680 3.267972 2.143278 6.957568 8.445845 39 H 4.783045 4.325256 1.942072 5.875073 6.762672 40 H 5.721842 2.647229 2.829657 8.647142 9.425829 41 H 6.526239 2.514773 4.443713 9.156096 9.989806 42 H 7.825685 3.303975 4.859623 9.688402 10.927220 43 H 5.569108 4.221136 2.616785 8.347223 9.005755 44 H 7.672968 4.315491 3.947946 9.544121 10.785479 45 H 8.176108 3.723266 5.967238 9.582857 10.806947 16 17 18 19 20 16 C 0.000000 17 C 2.481517 0.000000 18 O 4.130343 2.404406 0.000000 19 C 1.532295 1.523279 3.766685 0.000000 20 C 1.515521 3.850641 5.605797 2.533084 0.000000 21 O 3.775719 1.436788 2.876621 2.454835 4.981489 22 O 2.404509 2.420690 4.804910 1.419028 2.940502 23 O 2.374683 4.849903 6.277996 3.742511 1.421912 24 H 5.049637 4.220708 2.347474 5.150480 6.292809 25 H 5.955823 6.341712 5.086103 6.713628 6.712712 26 H 5.458732 5.660598 4.244916 6.275270 6.492029 27 H 5.342452 5.724091 5.028128 5.830877 5.897204 28 H 7.022228 7.098149 5.911529 7.428806 7.667324 29 H 2.670528 2.853082 2.603171 3.355850 3.998241 30 H 7.063920 6.130026 3.837095 7.265840 8.380388 31 H 4.815893 3.842432 1.943501 4.996990 6.248388 32 H 7.697666 7.707702 5.908649 8.394079 8.647241 33 H 6.445644 5.979748 5.033522 6.376578 7.185701 34 H 3.346446 2.166218 2.094292 2.863301 4.543217 35 H 7.253651 6.727952 4.791717 7.753936 8.517855 36 H 9.389615 8.957572 6.867147 9.821776 10.424820 37 H 1.102693 2.730031 4.207564 2.156674 2.134343 38 H 2.755236 1.095628 2.562613 2.132505 4.165025 39 H 4.615907 2.458085 0.971363 3.935622 6.075056 40 H 2.155255 2.153817 4.157507 1.107619 2.754958 41 H 2.133634 4.183140 5.842395 2.852210 1.102499 42 H 2.127229 4.082074 6.136646 2.639526 1.099596 43 H 4.015212 1.961750 3.218024 2.650374 5.084329 44 H 3.227189 2.472769 4.819441 1.932783 3.862019 45 H 3.218092 5.684298 7.200007 4.456323 1.950969 21 22 23 24 25 21 O 0.000000 22 O 2.911495 0.000000 23 O 6.123741 4.114613 0.000000 24 H 4.864558 6.458956 6.718040 0.000000 25 H 7.350613 8.060102 6.603680 3.049349 0.000000 26 H 6.777694 7.420259 6.256236 3.066420 2.484134 27 H 6.550142 7.234070 6.156362 3.261057 2.351134 28 H 7.782192 8.846630 7.878886 3.724279 2.482468 29 H 4.175497 4.394604 4.173482 3.177565 4.282821 30 H 6.692638 8.424911 8.568300 2.563095 3.915077 31 H 4.632242 5.984998 6.509021 2.423126 4.431600 32 H 8.622837 9.664774 8.444972 3.940732 2.395487 33 H 6.305809 7.751280 7.809503 3.418612 4.049746 34 H 2.689408 4.183173 5.456378 2.693049 4.870814 35 H 7.544610 8.721009 8.390004 4.175580 4.714653 36 H 9.594490 11.136454 10.417206 4.785912 4.015803 37 H 4.072630 2.627378 2.502804 5.318004 6.227462 38 H 2.008336 2.588418 4.965506 4.598209 6.683553 39 H 2.405974 4.820328 6.889849 3.061943 5.954015 40 H 2.707555 2.091979 4.098637 5.246317 6.745640 41 H 5.190724 3.466348 2.100239 6.269730 6.565775 42 H 5.026505 2.485061 2.101414 7.114754 7.764814 43 H 0.972350 3.268180 6.317060 4.859341 7.301525 44 H 2.446136 0.970782 5.075279 6.658306 8.555652 45 H 6.892058 4.691562 0.967507 7.575916 7.279303 26 27 28 29 30 26 H 0.000000 27 H 4.326971 0.000000 28 H 4.790084 1.789189 0.000000 29 H 3.046846 4.632784 5.903553 0.000000 30 H 3.057107 5.236540 5.019140 4.605851 0.000000 31 H 2.798291 5.272665 5.935175 2.335730 2.704526 32 H 2.588726 4.592383 4.035069 5.438257 3.048845 33 H 5.751076 2.353844 2.333626 5.784136 5.380475 34 H 4.943114 3.879009 5.110650 3.050278 5.089174 35 H 2.677677 6.549382 6.615123 4.583670 2.385146 36 H 4.643005 5.595234 4.387397 7.158930 3.434262 37 H 5.287521 6.004823 7.605493 2.434114 7.013809 38 H 5.587913 6.413977 7.742919 2.722519 6.134624 39 H 5.186047 5.712130 6.541907 3.465901 4.412341 40 H 6.706513 5.491492 7.100126 4.014792 7.576145 41 H 6.752814 5.406471 7.194726 4.472527 8.537335 42 H 7.423611 6.902104 8.671252 4.737635 9.188706 43 H 7.058976 6.217432 7.430639 4.598945 6.897888 44 H 7.914654 7.665562 9.199840 4.909519 8.588938 45 H 7.090192 6.719304 8.449742 5.130123 9.468391 31 32 33 34 35 31 H 0.000000 32 H 4.647152 0.000000 33 H 5.802906 5.654573 0.000000 34 H 3.636523 6.434287 3.816955 0.000000 35 H 2.921357 3.446776 7.328075 6.319900 0.000000 36 H 5.889462 2.308418 5.803621 7.415292 4.641220 37 H 4.569801 7.715020 7.196524 3.965767 6.863352 38 H 3.593741 7.811588 6.823454 3.058019 6.379535 39 H 2.726864 6.727512 5.377951 2.387650 5.484794 40 H 5.573124 8.605238 5.844343 2.707983 8.337595 41 H 6.637169 8.680525 6.621970 4.421618 8.928285 42 H 6.909331 9.650149 8.020749 5.138288 9.289457 43 H 5.096726 8.722936 5.754958 2.443418 7.996106 44 H 6.193189 10.085951 7.905325 4.285788 9.017579 45 H 7.465553 9.191267 8.408677 6.250055 9.293159 36 37 38 39 40 36 H 0.000000 37 H 9.514567 0.000000 38 H 9.162154 2.545823 0.000000 39 H 7.482107 4.727133 2.651704 0.000000 40 H 9.903071 3.064374 3.046425 4.266352 0.000000 41 H 10.344706 3.032629 4.735218 6.291396 2.629793 42 H 11.401691 2.534874 4.317115 6.476081 2.908916 43 H 9.579626 4.537848 2.818552 2.753791 2.486541 44 H 11.410006 3.450622 2.673628 4.638654 2.397437 45 H 11.174729 3.411892 5.842439 7.790189 4.683951 41 42 43 44 45 41 H 0.000000 42 H 1.788743 0.000000 43 H 5.084897 5.172291 0.000000 44 H 4.270385 3.397598 2.811524 0.000000 45 H 2.353066 2.355553 7.027104 5.646726 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 1.403284 0.275883 0.095673 2 6 0 2.368248 1.420385 0.435641 3 8 0 0.130941 0.893525 -0.106665 4 6 0 1.954859 -0.463440 -1.121068 5 8 0 3.654883 0.876864 0.711598 6 6 0 1.923361 2.239879 1.634573 7 6 0 -0.999850 0.090166 -0.340384 8 6 0 3.383363 -0.947470 -0.846347 9 8 0 1.145725 -1.562934 -1.556779 10 6 0 4.255012 0.219885 -0.399439 11 8 0 1.629217 1.363444 2.719043 12 8 0 -2.032315 1.047870 -0.422942 13 6 0 -1.302896 -0.884135 0.815004 14 8 0 3.926766 -1.516739 -2.022100 15 8 0 5.487978 -0.270662 0.010014 16 6 0 -3.315603 0.509088 -0.714275 17 6 0 -2.718250 -1.444652 0.694270 18 8 0 -0.373890 -1.970215 0.788761 19 6 0 -3.764224 -0.361413 0.464239 20 6 0 -4.260756 1.665495 -0.971593 21 8 0 -3.041421 -2.275025 1.821389 22 8 0 -5.024523 -0.938582 0.160657 23 8 0 -3.934599 2.220941 -2.239242 24 1 0 1.362658 -0.399444 0.955241 25 1 0 2.415876 2.103543 -0.431956 26 1 0 1.985048 0.212636 -1.984303 27 1 0 1.041765 2.823518 1.334761 28 1 0 2.740672 2.933224 1.885108 29 1 0 -0.897629 -0.475094 -1.276865 30 1 0 3.366702 -1.671068 -0.012351 31 1 0 0.791107 -2.005875 -0.766458 32 1 0 4.352283 0.943058 -1.233182 33 1 0 1.376818 1.908296 3.477351 34 1 0 -1.207910 -0.308690 1.753025 35 1 0 3.242585 -2.122756 -2.351047 36 1 0 6.019328 0.488047 0.297412 37 1 0 -3.279934 -0.114757 -1.622833 38 1 0 -2.748966 -2.129712 -0.160218 39 1 0 -0.690991 -2.618460 1.438969 40 1 0 -3.823510 0.277047 1.367386 41 1 0 -4.137527 2.397336 -0.156285 42 1 0 -5.287741 1.273808 -0.940055 43 1 0 -3.010983 -1.714336 2.615218 44 1 0 -5.180751 -1.624611 0.829519 45 1 0 -4.538288 2.958366 -2.406076 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4360930 0.1323899 0.1289477 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2305.9334910381 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) = -1297.86173308 A.U. after 14 cycles Convg = 0.9787D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009690903 RMS 0.001090782 Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.96D-01 RLast= 8.48D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00266 0.00443 0.00499 0.00527 Eigenvalues --- 0.00642 0.00849 0.01189 0.01300 0.01330 Eigenvalues --- 0.01342 0.01348 0.01362 0.01369 0.01381 Eigenvalues --- 0.01393 0.01457 0.02212 0.02731 0.02835 Eigenvalues --- 0.03014 0.03308 0.04322 0.04347 0.04496 Eigenvalues --- 0.04560 0.04674 0.04758 0.04818 0.04871 Eigenvalues --- 0.05153 0.05239 0.05277 0.05371 0.05503 Eigenvalues --- 0.05619 0.05775 0.05903 0.05961 0.06110 Eigenvalues --- 0.06123 0.06319 0.06481 0.06570 0.06780 Eigenvalues --- 0.07052 0.07107 0.07303 0.07792 0.07803 Eigenvalues --- 0.09129 0.09436 0.10832 0.10942 0.11170 Eigenvalues --- 0.11261 0.11919 0.12880 0.13615 0.13703 Eigenvalues --- 0.14109 0.14761 0.15844 0.16000 0.16000 Eigenvalues --- 0.16000 0.16018 0.16022 0.16121 0.16170 Eigenvalues --- 0.16570 0.16933 0.17261 0.17653 0.18536 Eigenvalues --- 0.18757 0.19280 0.19516 0.20197 0.20371 Eigenvalues --- 0.22014 0.22366 0.25438 0.25824 0.26065 Eigenvalues --- 0.26576 0.26699 0.26833 0.27117 0.27663 Eigenvalues --- 0.27735 0.27834 0.32424 0.34051 0.34245 Eigenvalues --- 0.34285 0.34343 0.34404 0.34467 0.34488 Eigenvalues --- 0.34510 0.34535 0.34538 0.34592 0.34593 Eigenvalues --- 0.34612 0.35209 0.37652 0.37781 0.38122 Eigenvalues --- 0.39093 0.39533 0.40815 0.41310 0.41433 Eigenvalues --- 0.41516 0.41567 0.41813 0.41882 0.41978 Eigenvalues --- 0.44413 0.51145 0.51189 0.51262 0.51271 Eigenvalues --- 0.51351 0.51409 0.51416 0.523491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.950 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.90147 0.09853 Cosine: 0.950 > 0.500 Length: 1.055 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.06237320 RMS(Int)= 0.00109388 Iteration 2 RMS(Cart)= 0.00300854 RMS(Int)= 0.00004708 Iteration 3 RMS(Cart)= 0.00000571 RMS(Int)= 0.00004704 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004704 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90097 0.00261 0.00050 0.00944 0.00996 2.91093 R2 2.69991 0.00275 -0.00018 0.00448 0.00430 2.70421 R3 2.88534 0.00305 0.00138 0.00986 0.01121 2.89656 R4 2.06713 -0.00032 0.00035 -0.00118 -0.00083 2.06630 R5 2.69045 0.00083 0.00046 -0.00242 -0.00197 2.68849 R6 2.87023 0.00184 0.00006 0.00162 0.00168 2.87191 R7 2.08872 -0.00058 -0.00033 -0.00014 -0.00047 2.08826 R8 2.65821 0.00097 0.00032 -0.00190 -0.00158 2.65663 R9 2.89713 0.00207 0.00032 0.00566 0.00599 2.90311 R10 2.70794 -0.00123 -0.00006 -0.00218 -0.00224 2.70570 R11 2.07282 0.00034 -0.00025 0.00175 0.00150 2.07432 R12 2.68991 0.00270 -0.00039 0.00193 0.00157 2.69148 R13 2.69293 -0.00122 0.00039 -0.00293 -0.00255 2.69039 R14 2.07675 -0.00062 -0.00001 -0.00079 -0.00080 2.07595 R15 2.07998 -0.00028 -0.00013 0.00043 0.00030 2.08028 R16 2.66578 0.00135 0.00117 -0.00196 -0.00079 2.66499 R17 2.91289 0.00250 -0.00116 0.00847 0.00729 2.92018 R18 2.07609 0.00039 -0.00023 0.00217 0.00193 2.07802 R19 2.87972 0.00244 -0.00036 -0.00007 -0.00045 2.87927 R20 2.67365 -0.00060 0.00068 -0.00358 -0.00290 2.67074 R21 2.08678 -0.00077 -0.00026 -0.00051 -0.00077 2.08600 R22 1.83854 0.00386 -0.00007 0.00598 0.00591 1.84445 R23 2.62427 0.00058 0.00129 -0.00435 -0.00306 2.62121 R24 2.09374 -0.00052 -0.00046 0.00080 0.00033 2.09407 R25 1.82786 0.00105 0.00021 0.00025 0.00046 1.82832 R26 2.68713 0.00232 0.00037 0.00294 0.00334 2.69046 R27 2.88577 0.00132 0.00067 -0.00062 0.00002 2.88579 R28 2.70126 0.00127 -0.00039 0.00410 0.00370 2.70496 R29 2.08731 -0.00134 -0.00019 -0.00191 -0.00210 2.08521 R30 1.83563 0.00172 0.00002 0.00219 0.00221 1.83784 R31 1.83271 0.00096 0.00019 0.00032 0.00051 1.83322 R32 2.89562 0.00181 -0.00015 0.00345 0.00331 2.89893 R33 2.86392 0.00274 0.00031 0.00397 0.00428 2.86820 R34 2.08379 -0.00062 -0.00013 -0.00058 -0.00071 2.08308 R35 2.87858 0.00142 0.00075 -0.00032 0.00043 2.87901 R36 2.71513 -0.00018 -0.00042 0.00134 0.00092 2.71605 R37 2.07044 0.00021 -0.00018 0.00112 0.00094 2.07138 R38 1.83561 0.00137 0.00008 0.00142 0.00150 1.83712 R39 2.68157 -0.00071 0.00053 -0.00318 -0.00264 2.67893 R40 2.09310 -0.00088 -0.00036 -0.00020 -0.00056 2.09254 R41 2.68702 -0.00175 0.00060 -0.00452 -0.00392 2.68310 R42 2.08342 -0.00048 -0.00018 0.00032 0.00014 2.08356 R43 2.07794 -0.00042 -0.00016 0.00007 -0.00009 2.07785 R44 1.83747 0.00090 0.00013 0.00053 0.00066 1.83813 R45 1.83451 0.00132 0.00005 0.00135 0.00140 1.83591 R46 1.82832 0.00116 0.00021 0.00035 0.00056 1.82889 A1 1.84299 -0.00061 -0.00117 -0.01503 -0.01619 1.82680 A2 1.88641 0.00011 0.00318 0.00652 0.00953 1.89594 A3 1.88557 -0.00108 0.00066 -0.01048 -0.00977 1.87580 A4 2.00223 0.00075 -0.00174 0.00285 0.00121 2.00344 A5 1.92314 0.00076 0.00012 0.00749 0.00747 1.93061 A6 1.91843 -0.00008 -0.00087 0.00677 0.00597 1.92440 A7 1.90326 0.00020 0.00279 0.00681 0.00953 1.91279 A8 1.97463 -0.00005 -0.00006 -0.00586 -0.00587 1.96876 A9 1.89025 0.00015 0.00006 -0.00086 -0.00083 1.88943 A10 1.89408 0.00003 -0.00147 0.00028 -0.00111 1.89297 A11 1.92747 -0.00054 -0.00117 -0.00144 -0.00262 1.92485 A12 1.87417 0.00019 -0.00028 0.00092 0.00063 1.87481 A13 2.08579 0.00969 -0.00082 0.02914 0.02832 2.11411 A14 1.92483 0.00056 0.00307 0.00587 0.00884 1.93366 A15 1.99308 0.00248 -0.00236 0.02123 0.01904 2.01213 A16 1.91626 -0.00142 -0.00108 -0.01128 -0.01237 1.90390 A17 1.91598 -0.00310 -0.00077 -0.02064 -0.02148 1.89451 A18 1.88596 0.00022 0.00014 -0.00316 -0.00296 1.88301 A19 1.82262 0.00118 0.00094 0.00668 0.00758 1.83020 A20 1.98878 0.00037 0.00096 -0.00459 -0.00381 1.98497 A21 1.90640 0.00075 -0.00002 -0.00099 -0.00101 1.90539 A22 1.88196 0.00055 0.00077 -0.00249 -0.00173 1.88023 A23 1.87764 0.00048 0.00109 -0.00133 -0.00023 1.87740 A24 1.94836 -0.00076 -0.00064 -0.00010 -0.00074 1.94762 A25 1.94708 -0.00077 -0.00061 0.00291 0.00230 1.94938 A26 1.89994 -0.00016 -0.00049 0.00177 0.00129 1.90123 A27 1.78274 0.00002 0.00040 0.00241 0.00292 1.78566 A28 1.97631 0.00158 -0.00144 0.01391 0.01246 1.98877 A29 1.93979 -0.00053 0.00000 0.00072 0.00066 1.94046 A30 1.90614 -0.00062 0.00206 -0.01670 -0.01467 1.89147 A31 1.94713 -0.00102 -0.00151 -0.00352 -0.00509 1.94204 A32 1.90923 0.00048 0.00046 0.00251 0.00288 1.91211 A33 1.92162 -0.00029 0.00139 0.00158 0.00288 1.92449 A34 1.91346 0.00035 0.00037 -0.00228 -0.00189 1.91156 A35 1.90515 -0.00009 -0.00015 -0.00135 -0.00147 1.90368 A36 1.90948 0.00013 -0.00049 0.00432 0.00393 1.91341 A37 1.86409 0.00047 0.00027 -0.00300 -0.00274 1.86134 A38 1.94955 -0.00058 -0.00138 0.00077 -0.00063 1.94892 A39 1.88403 -0.00018 -0.00079 0.00488 0.00409 1.88812 A40 1.91911 0.00014 0.00021 -0.01055 -0.01052 1.90858 A41 1.88307 -0.00004 -0.00020 -0.00106 -0.00122 1.88185 A42 1.89981 -0.00011 0.00095 0.00103 0.00204 1.90186 A43 1.90045 0.00043 -0.00019 0.00172 0.00156 1.90201 A44 1.90660 0.00018 0.00085 0.00218 0.00305 1.90965 A45 1.95464 -0.00061 -0.00163 0.00627 0.00461 1.95925 A46 1.87972 -0.00069 -0.00075 0.00044 -0.00031 1.87941 A47 1.99904 0.00097 0.00177 -0.00302 -0.00142 1.99762 A48 1.93367 -0.00027 0.00120 -0.01106 -0.00992 1.92375 A49 1.91634 0.00113 -0.00164 0.01408 0.01244 1.92879 A50 1.86538 -0.00004 0.00062 -0.00277 -0.00210 1.86328 A51 1.89866 -0.00057 0.00145 -0.00579 -0.00424 1.89442 A52 1.91566 0.00047 -0.00091 0.00772 0.00678 1.92244 A53 1.93428 -0.00070 -0.00077 -0.00212 -0.00291 1.93138 A54 1.83580 -0.00097 0.00064 -0.00701 -0.00637 1.82943 A55 1.87284 0.00005 -0.00091 0.00345 0.00254 1.87538 A56 1.89853 -0.00037 0.00116 -0.00838 -0.00722 1.89132 A57 1.88441 0.00053 -0.00046 0.00419 0.00376 1.88817 A58 1.93262 -0.00034 -0.00057 0.00080 0.00019 1.93281 A59 1.96220 0.00028 -0.00050 0.00406 0.00354 1.96574 A60 1.89840 0.00007 0.00026 -0.00217 -0.00191 1.89649 A61 1.88806 -0.00018 0.00008 0.00163 0.00172 1.88977 A62 1.96854 0.00105 -0.00063 0.00408 0.00333 1.97187 A63 1.93754 -0.00090 -0.00036 -0.00014 -0.00046 1.93708 A64 1.89352 -0.00001 0.00031 -0.00238 -0.00204 1.89148 A65 1.95519 -0.00030 -0.00088 0.00562 0.00477 1.95997 A66 1.88348 -0.00013 0.00048 -0.00248 -0.00195 1.88154 A67 1.81743 0.00027 0.00130 -0.00592 -0.00465 1.81279 A68 1.85730 0.00123 -0.00042 0.00792 0.00750 1.86481 A69 1.89557 -0.00047 0.00159 -0.01230 -0.01070 1.88487 A70 1.90345 0.00088 0.00002 0.00601 0.00603 1.90948 A71 1.89161 -0.00008 0.00014 -0.00332 -0.00319 1.88842 A72 1.93148 0.00001 -0.00008 0.00183 0.00179 1.93327 A73 1.90025 0.00026 -0.00043 0.00396 0.00347 1.90373 A74 1.94052 -0.00062 -0.00118 0.00329 0.00210 1.94262 A75 1.88219 0.00135 0.00090 -0.00109 -0.00019 1.88200 A76 1.88730 0.00029 0.00118 -0.00179 -0.00060 1.88669 A77 1.88157 0.00073 0.00042 -0.00052 -0.00010 1.88146 A78 1.95448 -0.00084 -0.00089 0.00346 0.00258 1.95706 A79 1.95946 -0.00123 -0.00142 0.00163 0.00022 1.95968 A80 1.89614 -0.00019 -0.00006 -0.00195 -0.00200 1.89414 A81 1.87564 -0.00027 -0.00083 0.00341 0.00258 1.87822 A82 1.85767 0.00002 -0.00023 0.00170 0.00147 1.85915 A83 1.88425 -0.00054 -0.00134 0.00337 0.00203 1.88628 D1 3.09684 0.00035 0.01158 0.02970 0.04138 3.13822 D2 0.98734 0.00021 0.01150 0.02840 0.03997 1.02731 D3 -1.08815 -0.00010 0.01185 0.03142 0.04331 -1.04485 D4 -1.03574 0.00095 0.01056 0.02803 0.03867 -0.99707 D5 3.13794 0.00080 0.01049 0.02673 0.03726 -3.10798 D6 1.06245 0.00050 0.01083 0.02975 0.04061 1.10305 D7 1.03938 0.00032 0.01172 0.03388 0.04557 1.08495 D8 -1.07013 0.00017 0.01164 0.03258 0.04416 -1.02597 D9 3.13756 -0.00014 0.01199 0.03560 0.04750 -3.09812 D10 -3.06018 0.00053 0.00069 0.03746 0.03810 -3.02208 D11 1.14782 0.00039 -0.00147 0.03796 0.03658 1.18440 D12 -1.02810 -0.00069 0.00089 0.02059 0.02144 -1.00666 D13 0.97872 -0.00089 -0.01168 -0.03670 -0.04840 0.93032 D14 -3.13741 -0.00270 -0.01209 -0.04352 -0.05551 3.09027 D15 -1.09757 -0.00062 -0.01307 -0.02941 -0.04246 -1.14003 D16 3.02939 -0.00113 -0.01206 -0.04939 -0.06148 2.96791 D17 -1.08673 -0.00294 -0.01246 -0.05621 -0.06859 -1.15532 D18 0.95310 -0.00086 -0.01344 -0.04209 -0.05554 0.89756 D19 -1.07540 0.00039 -0.01386 -0.03168 -0.04558 -1.12098 D20 1.09166 -0.00142 -0.01427 -0.03850 -0.05269 1.03897 D21 3.13149 0.00066 -0.01525 -0.02439 -0.03964 3.09185 D22 1.10962 -0.00025 -0.00403 0.00706 0.00294 1.11256 D23 -3.01548 -0.00017 -0.00328 0.00432 0.00103 -3.01446 D24 -0.96549 -0.00023 -0.00511 0.00478 -0.00036 -0.96585 D25 0.88605 0.00009 0.00432 -0.01320 -0.00888 0.87717 D26 -1.23431 0.00023 0.00464 -0.01098 -0.00634 -1.24065 D27 3.00225 -0.00012 0.00423 -0.01106 -0.00683 2.99542 D28 -1.22865 -0.00015 0.00185 -0.01821 -0.01636 -1.24500 D29 2.93418 -0.00001 0.00217 -0.01599 -0.01382 2.92037 D30 0.88756 -0.00036 0.00176 -0.01607 -0.01431 0.87325 D31 2.97081 0.00036 0.00418 -0.01717 -0.01299 2.95782 D32 0.85046 0.00051 0.00450 -0.01495 -0.01045 0.84000 D33 -1.19617 0.00015 0.00408 -0.01503 -0.01094 -1.20711 D34 3.09633 -0.00045 0.01367 -0.09088 -0.07719 3.01913 D35 1.04899 -0.00046 0.01167 -0.07901 -0.06735 0.98164 D36 -1.10825 -0.00188 0.01212 -0.09330 -0.08119 -1.18944 D37 -0.94333 0.00060 0.00670 0.00809 0.01489 -0.92844 D38 -3.04488 0.00040 0.00618 0.00319 0.00942 -3.03546 D39 1.09763 0.00095 0.00775 0.00457 0.01236 1.10998 D40 3.12900 -0.00074 0.00810 -0.00847 -0.00025 3.12876 D41 1.02745 -0.00094 0.00758 -0.01337 -0.00572 1.02174 D42 -1.11322 -0.00039 0.00915 -0.01199 -0.00278 -1.11600 D43 1.15133 -0.00067 0.00731 -0.00414 0.00318 1.15451 D44 -0.95022 -0.00087 0.00679 -0.00904 -0.00229 -0.95250 D45 -3.09089 -0.00031 0.00836 -0.00766 0.00065 -3.09024 D46 -0.66128 -0.00024 -0.02324 0.05489 0.03184 -0.62945 D47 1.51050 -0.00011 -0.02154 0.06213 0.04048 1.55099 D48 -2.75446 -0.00066 -0.02124 0.05250 0.03118 -2.72327 D49 -1.06013 -0.00024 -0.00098 -0.03012 -0.03106 -1.09119 D50 -3.13059 -0.00082 -0.00076 -0.02559 -0.02633 3.12627 D51 1.02785 0.00000 0.00077 -0.03315 -0.03239 0.99546 D52 3.10991 -0.00009 0.00150 -0.00552 -0.00403 3.10588 D53 -1.09365 0.00061 0.00204 -0.00933 -0.00728 -1.10094 D54 1.03643 -0.00069 0.00053 -0.00503 -0.00450 1.03193 D55 3.09971 -0.00151 0.00609 -0.04076 -0.03469 3.06501 D56 -1.08642 0.00004 0.00558 -0.03101 -0.02547 -1.11189 D57 1.02629 -0.00043 0.00655 -0.04134 -0.03477 0.99152 D58 2.87099 -0.00017 -0.00211 0.02357 0.02140 2.89238 D59 -1.31460 -0.00032 -0.00061 0.01845 0.01778 -1.29681 D60 0.78455 -0.00056 -0.00208 0.02216 0.02004 0.80459 D61 0.89734 -0.00070 -0.00304 0.02307 0.01998 0.91732 D62 2.99495 -0.00085 -0.00154 0.01795 0.01637 3.01131 D63 -1.18910 -0.00109 -0.00301 0.02166 0.01863 -1.17047 D64 -1.23827 0.00065 -0.00279 0.03648 0.03368 -1.20459 D65 0.85933 0.00050 -0.00129 0.03136 0.03007 0.88939 D66 2.95847 0.00026 -0.00276 0.03507 0.03233 2.99080 D67 0.94646 -0.00032 -0.00033 0.02265 0.02228 0.96873 D68 3.00619 -0.00003 -0.00057 0.01625 0.01565 3.02184 D69 -1.13738 -0.00038 -0.00216 0.02643 0.02428 -1.11311 D70 3.05040 0.00001 0.00069 0.02356 0.02425 3.07464 D71 -1.17305 0.00030 0.00046 0.01717 0.01762 -1.15543 D72 0.96656 -0.00005 -0.00114 0.02735 0.02624 0.99281 D73 -1.11993 -0.00034 -0.00108 0.02514 0.02407 -1.09586 D74 0.93981 -0.00004 -0.00131 0.01875 0.01745 0.95725 D75 3.07942 -0.00040 -0.00290 0.02893 0.02607 3.10549 D76 -0.83809 0.00063 -0.00991 0.07838 0.06844 -0.76965 D77 -2.94700 0.00069 -0.01155 0.07514 0.06361 -2.88339 D78 1.27600 0.00037 -0.01075 0.07563 0.06489 1.34089 D79 -1.04911 0.00034 -0.00138 0.00328 0.00182 -1.04729 D80 -3.13145 -0.00005 -0.00141 0.01556 0.01423 -3.11723 D81 1.04132 -0.00018 -0.00131 0.00765 0.00634 1.04767 D82 1.15220 0.00025 -0.00570 0.02730 0.02163 1.17383 D83 -2.99703 0.00069 -0.00590 0.02976 0.02388 -2.97315 D84 -0.93307 0.00060 -0.00640 0.03473 0.02836 -0.90472 D85 -0.85566 -0.00020 0.00140 -0.02386 -0.02247 -0.87814 D86 -3.06636 0.00010 0.00335 -0.03454 -0.03117 -3.09753 D87 1.22989 0.00028 0.00181 -0.02602 -0.02422 1.20568 D88 -2.96378 -0.00106 0.00172 -0.03068 -0.02898 -2.99276 D89 1.10871 -0.00075 0.00367 -0.04135 -0.03768 1.07103 D90 -0.87822 -0.00058 0.00213 -0.03283 -0.03072 -0.90894 D91 1.20033 -0.00012 0.00232 -0.02920 -0.02691 1.17342 D92 -1.01036 0.00018 0.00427 -0.03987 -0.03561 -1.04597 D93 -2.99730 0.00035 0.00273 -0.03136 -0.02865 -3.02595 D94 -2.98873 0.00097 -0.00808 0.08980 0.08174 -2.90698 D95 -0.86999 0.00097 -0.00671 0.08126 0.07453 -0.79546 D96 1.23766 0.00075 -0.00738 0.08576 0.07837 1.31604 D97 -1.00119 0.00066 0.00214 -0.00803 -0.00586 -1.00704 D98 -3.10753 0.00040 0.00127 -0.00644 -0.00515 -3.11268 D99 1.06073 0.00067 0.00260 -0.01201 -0.00938 1.05135 D100 -3.08730 0.00007 0.00226 -0.01021 -0.00793 -3.09524 D101 1.08954 -0.00019 0.00138 -0.00862 -0.00723 1.08231 D102 -1.02539 0.00008 0.00272 -0.01420 -0.01146 -1.03685 D103 1.10529 0.00007 0.00231 -0.01336 -0.01103 1.09427 D104 -1.00105 -0.00019 0.00143 -0.01176 -0.01032 -1.01137 D105 -3.11598 0.00008 0.00277 -0.01734 -0.01455 -3.13053 D106 1.27161 -0.00007 -0.00395 0.02825 0.02428 1.29589 D107 -0.84513 -0.00001 -0.00411 0.02576 0.02164 -0.82349 D108 -2.89217 -0.00033 -0.00490 0.02928 0.02437 -2.86780 D109 -2.91726 -0.00000 -0.00313 0.02310 0.01998 -2.89728 D110 1.24919 0.00006 -0.00328 0.02061 0.01734 1.26653 D111 -0.79785 -0.00027 -0.00407 0.02413 0.02007 -0.77779 D112 -0.82067 0.00014 -0.00307 0.02400 0.02094 -0.79973 D113 -2.93740 0.00019 -0.00322 0.02152 0.01830 -2.91910 D114 1.29873 -0.00013 -0.00401 0.02504 0.02103 1.31977 D115 0.90067 0.00028 -0.00075 0.01505 0.01430 0.91496 D116 2.98960 0.00107 0.00023 0.01583 0.01606 3.00566 D117 -1.15576 0.00048 -0.00158 0.02375 0.02218 -1.13358 D118 3.10192 -0.00034 -0.00243 0.02275 0.02031 3.12223 D119 -1.09233 0.00045 -0.00145 0.02352 0.02207 -1.07026 D120 1.04549 -0.00013 -0.00326 0.03144 0.02819 1.07368 D121 -1.19069 -0.00026 -0.00106 0.01718 0.01611 -1.17458 D122 0.89825 0.00053 -0.00008 0.01795 0.01787 0.91612 D123 3.03607 -0.00006 -0.00189 0.02587 0.02400 3.06007 D124 1.08871 0.00043 -0.00067 0.01420 0.01348 1.10219 D125 -1.12932 -0.00002 0.00113 0.00443 0.00561 -1.12371 D126 3.12298 0.00013 0.00025 0.00806 0.00831 3.13129 D127 2.92876 -0.00060 0.01301 -0.08946 -0.07644 2.85231 D128 0.84456 -0.00059 0.01109 -0.07922 -0.06814 0.77642 D129 -1.26959 -0.00051 0.01248 -0.08770 -0.07521 -1.34480 D130 3.13960 0.00018 -0.00078 0.00470 0.00392 -3.13967 D131 -1.06924 0.00091 0.00073 0.00385 0.00458 -1.06466 D132 1.06936 -0.00087 -0.00102 0.00507 0.00405 1.07341 Item Value Threshold Converged? Maximum Force 0.009691 0.002500 NO RMS Force 0.001091 0.001667 YES Maximum Displacement 0.347081 0.010000 NO RMS Displacement 0.063054 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540398 0.000000 3 O 1.431008 2.353071 0.000000 4 C 1.532791 2.496154 2.497304 0.000000 5 O 2.422140 1.422686 3.617674 2.842304 0.000000 6 C 2.548915 1.519750 2.842887 3.872880 2.388064 7 C 2.470667 3.704228 1.405828 3.156729 4.860342 8 C 2.526109 2.879874 3.820768 1.536262 2.405904 9 O 2.504860 3.812087 3.088296 1.431792 4.164570 10 C 2.905924 2.384006 4.177590 2.510595 1.424271 11 O 2.839259 2.399490 3.249560 4.252362 2.900055 12 O 3.568410 4.471565 2.193304 4.382246 5.791424 13 C 3.043234 4.356534 2.475455 3.835845 5.298956 14 O 3.760311 4.141932 4.889539 2.410140 3.640108 15 O 4.142993 3.569623 5.484972 3.719590 2.271974 16 C 4.810391 5.850795 3.521793 5.443977 7.128484 17 C 4.518947 5.844378 3.776528 5.139659 6.819999 18 O 2.976241 4.414920 3.060587 3.387383 5.014060 19 C 5.236263 6.374849 4.146074 5.989632 7.542720 20 C 5.943292 6.749716 4.546414 6.644554 8.115687 21 O 5.418272 6.708250 4.897762 6.082975 7.532438 22 O 6.562168 7.756471 5.489011 7.174527 8.908004 23 O 6.167804 6.875234 4.782949 6.657394 8.246220 24 H 1.093441 2.140103 2.084530 2.169285 2.661163 25 H 2.158816 1.105057 2.572306 2.735497 2.082145 26 H 2.157460 2.761273 2.700332 1.097682 3.258252 27 H 2.855978 2.129142 2.575548 4.225308 3.314083 28 H 3.473360 2.128705 3.864723 4.619090 2.530705 29 H 2.843132 4.187393 2.074279 2.961627 5.220936 30 H 2.787646 3.270224 4.162361 2.164926 2.639941 31 H 2.533793 3.974089 3.114377 1.968447 4.321212 32 H 3.287351 2.620047 4.314478 2.777487 2.069430 33 H 3.747470 3.235495 3.948707 5.197050 3.732216 34 H 3.145324 4.175681 2.609455 4.280838 5.128548 35 H 3.872574 4.576164 4.856729 2.399550 4.291427 36 H 4.640161 3.761003 5.905695 4.414538 2.430851 37 H 5.020645 6.189933 3.850286 5.343766 7.397857 38 H 4.816614 6.257202 4.158402 5.114014 7.173129 39 H 3.871244 5.243486 3.961750 4.289352 5.753013 40 H 5.380140 6.335442 4.280700 6.369772 7.523190 41 H 5.940564 6.555989 4.532003 6.855240 7.947773 42 H 6.858311 7.749142 5.499058 7.525274 9.091498 43 H 5.479082 6.618593 4.949187 6.354431 7.452191 44 H 6.889064 8.131372 5.950656 7.506831 9.196450 45 H 7.003286 7.597344 5.602476 7.536793 8.989993 6 7 8 9 10 6 C 0.000000 7 C 4.113417 0.000000 8 C 4.291348 4.600872 0.000000 9 O 5.043191 3.099401 2.410281 0.000000 10 C 3.693605 5.288870 1.523644 3.756759 0.000000 11 O 1.423691 4.220284 4.581952 5.184820 4.239421 12 O 4.555838 1.410255 5.846406 4.428030 6.348366 13 C 4.549209 1.545294 5.037346 3.538943 5.842878 14 O 5.614832 5.512352 1.413296 2.793043 2.401195 15 O 4.649040 6.559990 2.370665 4.778103 1.387086 16 C 5.942156 2.382906 6.938042 5.169414 7.606907 17 C 5.974988 2.520195 6.392227 4.560148 7.305329 18 O 4.889587 2.446822 4.314369 2.829093 5.349283 19 C 6.315968 2.920088 7.370989 5.582563 8.124104 20 C 6.666955 3.678799 8.151058 6.514277 8.661174 21 O 6.708278 3.798308 7.146583 5.453751 8.083365 22 O 7.733154 4.189664 8.564548 6.586955 9.417344 23 O 6.973478 4.097525 8.176477 6.583039 8.638251 24 H 2.752522 2.764831 2.805241 2.783328 3.297171 25 H 2.129847 3.945527 3.242271 4.090783 2.626171 26 H 4.180105 3.413485 2.144986 2.015240 2.773503 27 H 1.098544 3.762844 4.949357 5.296663 4.479206 28 H 1.100835 5.179757 4.781212 5.899338 3.851401 29 H 4.894295 1.099643 4.459710 2.541091 5.359023 30 H 4.460864 4.818376 1.103864 2.687124 2.122181 31 H 5.010700 2.935939 2.806841 0.976039 4.140296 32 H 3.967224 5.476358 2.161465 4.072566 1.108134 33 H 1.949285 4.834540 5.541201 6.104796 5.118282 34 H 4.010580 2.142151 5.348635 4.285128 5.919850 35 H 6.035628 5.235241 1.909538 2.253702 3.205992 36 H 4.642786 7.092460 3.212872 5.591149 1.916291 37 H 6.526852 2.612541 6.855511 4.849949 7.676484 38 H 6.619285 2.810708 6.378408 4.271414 7.454925 39 H 5.588434 3.265450 5.071397 3.644326 6.122752 40 H 6.013476 3.306794 7.689185 6.164253 8.281105 41 H 6.236102 3.901064 8.305334 6.916835 8.652724 42 H 7.644410 4.490307 9.033156 7.251206 9.629654 43 H 6.405351 4.020869 7.370770 5.920029 8.160111 44 H 8.083369 4.651923 8.812679 6.843985 9.721622 45 H 7.595539 5.004671 9.041476 7.522619 9.421858 11 12 13 14 15 11 O 0.000000 12 O 4.784358 0.000000 13 C 4.145641 2.398038 0.000000 14 O 5.990108 6.751705 6.039116 0.000000 15 O 5.006342 7.666456 6.946429 2.843144 0.000000 16 C 6.037753 1.423733 2.886238 7.726671 8.911857 17 C 5.542436 2.802047 1.527094 7.254349 8.410446 18 O 4.358843 3.654265 1.431403 5.229056 6.287946 19 C 6.057710 2.399281 2.543556 8.252028 9.330032 20 C 6.905206 2.383153 4.298539 8.936081 10.004294 21 O 5.994095 4.128717 2.443344 8.045808 9.051989 22 O 7.452589 3.639476 3.781947 9.339177 10.617100 23 O 7.466570 2.899795 5.092611 8.809299 10.017944 24 H 2.463446 3.936445 2.733360 4.120551 4.299589 25 H 3.328883 4.526664 4.917739 4.258109 3.891833 26 H 4.859276 4.421387 4.439885 2.599049 4.059160 27 H 2.093963 3.880252 4.380210 6.209325 5.567675 28 H 2.096967 5.560673 5.648024 6.041908 4.601578 29 H 5.092713 2.079231 2.175942 5.118378 6.627549 30 H 4.405664 6.139824 4.908780 2.089932 2.547555 31 H 4.885975 4.333796 2.938162 3.412093 5.076573 32 H 4.814758 6.398343 6.287715 2.635489 2.077577 33 H 0.967507 5.188743 4.677485 6.948251 5.814186 34 H 3.409625 2.670603 1.103443 6.513412 6.972543 35 H 6.328040 6.508235 5.714393 0.972543 3.754390 36 H 5.108190 8.095028 7.532731 3.713378 0.970099 37 H 6.681049 2.086563 3.224455 7.463097 8.979682 38 H 6.287306 3.244230 2.142140 7.049802 8.555799 39 H 4.861543 4.319109 1.949494 5.953517 6.949879 40 H 5.665566 2.634926 2.825608 8.704653 9.460926 41 H 6.461419 2.512428 4.450590 9.217329 9.975976 42 H 7.766552 3.306681 4.860174 9.790539 10.957256 43 H 5.582299 4.228553 2.624912 8.394099 9.104903 44 H 7.639725 4.307847 3.928910 9.604638 10.852257 45 H 8.133580 3.740095 5.972016 9.678224 10.805001 16 17 18 19 20 16 C 0.000000 17 C 2.473547 0.000000 18 O 4.139653 2.402325 0.000000 19 C 1.534049 1.523507 3.770301 0.000000 20 C 1.517786 3.849552 5.617750 2.539425 0.000000 21 O 3.773905 1.437273 2.851711 2.459361 4.991523 22 O 2.409992 2.421243 4.808501 1.417631 2.948795 23 O 2.374729 4.839811 6.292124 3.743208 1.419835 24 H 5.063671 4.245476 2.404136 5.164614 6.298574 25 H 5.913690 6.319957 5.110692 6.681135 6.657069 26 H 5.486212 5.644897 4.227256 6.288750 6.530683 27 H 5.261786 5.671778 5.024705 5.758171 5.804968 28 H 6.958800 7.071821 5.937531 7.374578 7.582656 29 H 2.651203 2.832561 2.636831 3.343089 3.979323 30 H 7.177370 6.254772 3.974942 7.382328 8.479972 31 H 5.002524 3.955338 1.966265 5.149286 6.438907 32 H 7.669902 7.708641 5.956447 8.380828 8.599943 33 H 6.387378 5.951654 5.039975 6.321264 7.116148 34 H 3.336908 2.170346 2.093091 2.859296 4.538442 35 H 7.340198 6.791101 4.839757 7.833622 8.602858 36 H 9.403372 9.030312 6.992415 9.861434 10.405806 37 H 1.102318 2.712825 4.212980 2.156511 2.137318 38 H 2.735606 1.096125 2.570455 2.131617 4.150076 39 H 4.599589 2.431165 0.972159 3.913896 6.064815 40 H 2.154183 2.156366 4.150542 1.107323 2.764009 41 H 2.135212 4.191856 5.854198 2.866938 1.102572 42 H 2.129090 4.078493 6.144766 2.638657 1.099550 43 H 4.023710 1.964180 3.195390 2.655374 5.105943 44 H 3.224929 2.448449 4.784106 1.933088 3.883667 45 H 3.219705 5.678139 7.214259 4.460248 1.950713 21 22 23 24 25 21 O 0.000000 22 O 2.906244 0.000000 23 O 6.121017 4.112643 0.000000 24 H 4.885860 6.480161 6.735845 0.000000 25 H 7.341366 8.029523 6.561673 3.046643 0.000000 26 H 6.746806 7.438385 6.313522 3.067302 2.540340 27 H 6.521775 7.157721 6.086853 3.225853 2.346997 28 H 7.778301 8.790012 7.813810 3.699726 2.488084 29 H 4.154040 4.380023 4.152903 3.253944 4.299953 30 H 6.801442 8.562112 8.674791 2.617929 3.917930 31 H 4.675597 6.151075 6.715090 2.427566 4.470756 32 H 8.632548 9.660120 8.402661 3.956095 2.372866 33 H 6.302410 7.691516 7.760473 3.372286 4.048805 34 H 2.710447 4.178570 5.454807 2.681734 4.846215 35 H 7.580577 8.825028 8.485381 4.192414 4.711565 36 H 9.687082 11.189613 10.396188 4.841154 3.990044 37 H 4.054453 2.637305 2.496487 5.341435 6.189374 38 H 2.005567 2.595658 4.933704 4.636645 6.657115 39 H 2.356473 4.784934 6.877071 3.154449 6.008130 40 H 2.728489 2.092007 4.105895 5.234302 6.697898 41 H 5.219843 3.482809 2.100268 6.257750 6.491968 42 H 5.029943 2.489623 2.099712 7.121188 7.710822 43 H 0.972697 3.254629 6.332160 4.876874 7.306668 44 H 2.419631 0.971520 5.075605 6.658453 8.515772 45 H 6.895892 4.693981 0.967806 7.586972 7.227373 26 27 28 29 30 26 H 0.000000 27 H 4.364745 0.000000 28 H 4.832463 1.789797 0.000000 29 H 3.081447 4.619605 5.920252 0.000000 30 H 3.057411 5.227106 4.985639 4.773918 0.000000 31 H 2.802757 5.296742 5.935607 2.563179 2.709062 32 H 2.584380 4.572861 4.035316 5.470106 3.048976 33 H 5.761166 2.354240 2.332703 5.793419 5.345422 34 H 4.924667 3.834146 5.081533 3.055265 5.148477 35 H 2.624446 6.534756 6.598086 4.690586 2.404137 36 H 4.647411 5.577029 4.366116 7.247808 3.434832 37 H 5.309717 5.929146 7.551395 2.399510 7.147558 38 H 5.558608 6.356819 7.718951 2.680929 6.287849 39 H 5.169180 5.748073 6.619597 3.470887 4.578374 40 H 6.711902 5.405380 7.024509 4.001528 7.655212 41 H 6.781850 5.299550 7.087900 4.455583 8.605885 42 H 7.462651 6.803496 8.581343 4.719061 9.301047 43 H 7.046510 6.206424 7.436535 4.596209 6.989541 44 H 7.890406 7.599085 9.151176 4.862139 8.691457 45 H 7.147344 6.642269 8.370774 5.109395 9.564869 31 32 33 34 35 31 H 0.000000 32 H 4.648342 0.000000 33 H 5.770385 5.652137 0.000000 34 H 3.676660 6.419128 3.786526 0.000000 35 H 2.908069 3.436811 7.295501 6.329790 0.000000 36 H 5.897388 2.315245 5.816903 7.455584 4.648868 37 H 4.774338 7.695602 7.144441 3.951476 6.968521 38 H 3.730903 7.816132 6.800501 3.061147 6.462168 39 H 2.712091 6.808424 5.446462 2.422354 5.531853 40 H 5.690993 8.570895 5.769305 2.696331 8.387905 41 H 6.802982 8.610084 6.539933 4.420129 8.985602 42 H 7.104275 9.611070 7.940108 5.127473 9.390186 43 H 5.130738 8.739786 5.758783 2.475008 8.025959 44 H 6.291071 10.062444 7.859114 4.278135 9.069351 45 H 7.669032 9.135728 8.351678 6.249129 9.383842 36 37 38 39 40 36 H 0.000000 37 H 9.543808 0.000000 38 H 9.250538 2.513121 0.000000 39 H 7.665532 4.694644 2.620331 0.000000 40 H 9.912118 3.062478 3.048328 4.251315 0.000000 41 H 10.294168 3.033193 4.729920 6.294940 2.649988 42 H 11.394487 2.546656 4.306973 6.454593 2.908225 43 H 9.668751 4.530711 2.818204 2.721364 2.509595 44 H 11.454727 3.431581 2.640449 4.564247 2.428025 45 H 11.133318 3.409594 5.815393 7.779724 4.695212 41 42 43 44 45 41 H 0.000000 42 H 1.787480 0.000000 43 H 5.127746 5.180079 0.000000 44 H 4.316003 3.421320 2.790315 0.000000 45 H 2.353471 2.356953 7.048413 5.659781 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 1.404621 0.241201 0.099328 2 6 0 2.340504 1.413625 0.449146 3 8 0 0.135646 0.853046 -0.151934 4 6 0 1.997846 -0.520436 -1.091235 5 8 0 3.644729 0.916953 0.725460 6 6 0 1.863455 2.209043 1.653046 7 6 0 -1.016108 0.076011 -0.366481 8 6 0 3.452444 -0.926116 -0.808977 9 8 0 1.270430 -1.685445 -1.495773 10 6 0 4.268325 0.291137 -0.391693 11 8 0 1.579599 1.313265 2.722581 12 8 0 -2.034389 1.051045 -0.401586 13 6 0 -1.327956 -0.912923 0.779247 14 8 0 4.016576 -1.500310 -1.970640 15 8 0 5.530225 -0.126112 0.005192 16 6 0 -3.327828 0.541652 -0.709071 17 6 0 -2.751141 -1.449081 0.641059 18 8 0 -0.419846 -2.018946 0.748221 19 6 0 -3.786376 -0.347059 0.454213 20 6 0 -4.256399 1.718634 -0.946027 21 8 0 -3.078980 -2.326060 1.731555 22 8 0 -5.057779 -0.897428 0.153704 23 8 0 -3.939450 2.274123 -2.213665 24 1 0 1.351382 -0.409440 0.976508 25 1 0 2.368148 2.103767 -0.413461 26 1 0 1.995190 0.133412 -1.972927 27 1 0 0.970331 2.772042 1.349466 28 1 0 2.660755 2.920121 1.918600 29 1 0 -0.954644 -0.471061 -1.318399 30 1 0 3.472437 -1.627477 0.043201 31 1 0 0.911760 -2.113709 -0.695400 32 1 0 4.309736 1.012476 -1.231881 33 1 0 1.309788 1.843052 3.485863 34 1 0 -1.223796 -0.350019 1.722579 35 1 0 3.330625 -2.100632 -2.309645 36 1 0 6.021924 0.661405 0.286513 37 1 0 -3.299519 -0.066762 -1.627839 38 1 0 -2.791254 -2.099537 -0.240297 39 1 0 -0.786388 -2.700992 1.336059 40 1 0 -3.823153 0.273999 1.370237 41 1 0 -4.108680 2.441794 -0.126952 42 1 0 -5.289844 1.345862 -0.900820 43 1 0 -3.049723 -1.801492 2.550158 44 1 0 -5.188916 -1.640347 0.765852 45 1 0 -4.528578 3.026359 -2.367665 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4369582 0.1315508 0.1270950 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2300.4772243505 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) = -1297.86253847 A.U. after 11 cycles Convg = 0.9976D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008850475 RMS 0.000991763 Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.19D-01 RLast= 3.92D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00270 0.00405 0.00497 0.00532 Eigenvalues --- 0.00619 0.00749 0.01190 0.01306 0.01339 Eigenvalues --- 0.01341 0.01353 0.01357 0.01368 0.01380 Eigenvalues --- 0.01391 0.01429 0.02288 0.02729 0.02911 Eigenvalues --- 0.03006 0.03325 0.04311 0.04341 0.04500 Eigenvalues --- 0.04587 0.04662 0.04746 0.04838 0.04850 Eigenvalues --- 0.05153 0.05236 0.05276 0.05367 0.05547 Eigenvalues --- 0.05657 0.05784 0.05901 0.06032 0.06117 Eigenvalues --- 0.06125 0.06290 0.06423 0.06616 0.06849 Eigenvalues --- 0.06995 0.07160 0.07310 0.07750 0.07828 Eigenvalues --- 0.09126 0.09451 0.10857 0.10994 0.11217 Eigenvalues --- 0.11861 0.12205 0.12942 0.13613 0.13705 Eigenvalues --- 0.14054 0.14681 0.15910 0.15997 0.16000 Eigenvalues --- 0.16000 0.16013 0.16099 0.16110 0.16237 Eigenvalues --- 0.16301 0.16897 0.17406 0.17861 0.18591 Eigenvalues --- 0.18719 0.19306 0.19747 0.20139 0.20474 Eigenvalues --- 0.22012 0.22622 0.25474 0.25978 0.26343 Eigenvalues --- 0.26639 0.26702 0.26859 0.27575 0.27705 Eigenvalues --- 0.27778 0.29531 0.33977 0.34171 0.34241 Eigenvalues --- 0.34307 0.34371 0.34383 0.34465 0.34491 Eigenvalues --- 0.34503 0.34515 0.34538 0.34572 0.34607 Eigenvalues --- 0.34683 0.35867 0.37234 0.37739 0.38035 Eigenvalues --- 0.38437 0.39629 0.40963 0.41300 0.41494 Eigenvalues --- 0.41522 0.41675 0.41781 0.41874 0.42139 Eigenvalues --- 0.49204 0.51123 0.51186 0.51261 0.51269 Eigenvalues --- 0.51383 0.51408 0.51417 0.526541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.515 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.81255 0.15542 0.03203 Cosine: 0.977 > 0.840 Length: 1.013 GDIIS step was calculated using 3 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.04323665 RMS(Int)= 0.00044689 Iteration 2 RMS(Cart)= 0.00098966 RMS(Int)= 0.00002087 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00002087 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91093 0.00108 -0.00170 0.00993 0.00820 2.91913 R2 2.70421 -0.00297 -0.00086 -0.00161 -0.00248 2.70174 R3 2.89656 -0.00259 -0.00165 -0.00145 -0.00309 2.89346 R4 2.06630 0.00027 0.00027 0.00034 0.00060 2.06691 R5 2.68849 0.00021 0.00052 0.00163 0.00214 2.69063 R6 2.87191 0.00193 -0.00029 0.00716 0.00687 2.87878 R7 2.08826 -0.00048 -0.00002 -0.00146 -0.00148 2.08678 R8 2.65663 -0.00234 0.00040 -0.00513 -0.00473 2.65190 R9 2.90311 0.00180 -0.00102 0.00612 0.00512 2.90824 R10 2.70570 -0.00155 0.00040 -0.00443 -0.00403 2.70166 R11 2.07432 0.00003 -0.00036 0.00100 0.00063 2.07495 R12 2.69148 0.00256 -0.00042 0.00729 0.00686 2.69834 R13 2.69039 -0.00018 0.00060 -0.00238 -0.00178 2.68861 R14 2.07595 -0.00035 0.00015 -0.00136 -0.00121 2.07474 R15 2.08028 -0.00047 -0.00010 -0.00095 -0.00105 2.07922 R16 2.66499 0.00152 0.00053 0.00303 0.00356 2.66855 R17 2.92018 0.00038 -0.00174 0.00359 0.00184 2.92202 R18 2.07802 0.00101 -0.00044 0.00348 0.00304 2.08106 R19 2.87927 0.00159 -0.00003 0.00496 0.00495 2.88422 R20 2.67074 0.00022 0.00076 -0.00081 -0.00005 2.67070 R21 2.08600 -0.00044 0.00006 -0.00160 -0.00154 2.08446 R22 1.84445 0.00024 -0.00113 0.00457 0.00344 1.84788 R23 2.62121 0.00138 0.00099 0.00112 0.00211 2.62332 R24 2.09407 -0.00060 -0.00021 -0.00117 -0.00138 2.09269 R25 1.82832 0.00082 -0.00002 0.00176 0.00174 1.83007 R26 2.69046 0.00136 -0.00050 0.00597 0.00549 2.69596 R27 2.88579 0.00125 0.00021 0.00259 0.00277 2.88856 R28 2.70496 -0.00090 -0.00082 0.00051 -0.00031 2.70465 R29 2.08521 -0.00079 0.00033 -0.00322 -0.00289 2.08232 R30 1.83784 0.00115 -0.00041 0.00325 0.00284 1.84068 R31 1.83322 0.00069 -0.00004 0.00154 0.00151 1.83473 R32 2.89893 0.00152 -0.00067 0.00793 0.00727 2.90620 R33 2.86820 0.00123 -0.00070 0.00711 0.00641 2.87461 R34 2.08308 -0.00053 0.00009 -0.00166 -0.00157 2.08151 R35 2.87901 0.00126 0.00016 0.00452 0.00468 2.88369 R36 2.71605 -0.00043 -0.00031 -0.00029 -0.00060 2.71545 R37 2.07138 0.00011 -0.00023 0.00083 0.00059 2.07197 R38 1.83712 0.00071 -0.00026 0.00214 0.00188 1.83900 R39 2.67893 -0.00049 0.00067 -0.00236 -0.00169 2.67724 R40 2.09254 -0.00074 -0.00001 -0.00216 -0.00217 2.09037 R41 2.68310 -0.00064 0.00093 -0.00417 -0.00324 2.67986 R42 2.08356 -0.00051 -0.00008 -0.00119 -0.00127 2.08229 R43 2.07785 -0.00025 -0.00004 -0.00072 -0.00075 2.07709 R44 1.83813 0.00068 -0.00008 0.00150 0.00142 1.83955 R45 1.83591 0.00078 -0.00025 0.00215 0.00190 1.83781 R46 1.82889 0.00086 -0.00004 0.00191 0.00187 1.83076 A1 1.82680 0.00306 0.00266 0.01153 0.01428 1.84108 A2 1.89594 0.00067 -0.00075 0.00785 0.00714 1.90308 A3 1.87580 -0.00017 0.00205 -0.00029 0.00171 1.87751 A4 2.00344 -0.00393 -0.00079 -0.02243 -0.02328 1.98016 A5 1.93061 0.00015 -0.00136 0.00146 0.00000 1.93061 A6 1.92440 0.00056 -0.00140 0.00367 0.00221 1.92661 A7 1.91279 0.00013 -0.00088 0.00521 0.00426 1.91705 A8 1.96876 0.00012 0.00108 -0.00189 -0.00077 1.96799 A9 1.88943 -0.00012 0.00018 -0.00124 -0.00105 1.88837 A10 1.89297 0.00024 -0.00027 -0.00102 -0.00127 1.89170 A11 1.92485 -0.00055 0.00011 -0.00355 -0.00341 1.92144 A12 1.87481 0.00015 -0.00021 0.00228 0.00206 1.87687 A13 2.11411 -0.00885 -0.00557 -0.00866 -0.01423 2.09988 A14 1.93366 0.00030 -0.00066 0.00345 0.00279 1.93645 A15 2.01213 -0.00252 -0.00434 0.00173 -0.00265 2.00948 A16 1.90390 0.00003 0.00197 -0.01348 -0.01149 1.89241 A17 1.89451 0.00198 0.00378 0.00176 0.00556 1.90006 A18 1.88301 0.00013 0.00060 -0.00130 -0.00075 1.88226 A19 1.83020 0.00020 -0.00111 0.00773 0.00661 1.83681 A20 1.98497 -0.00041 0.00103 0.00551 0.00651 1.99149 A21 1.90539 0.00126 0.00018 0.00412 0.00431 1.90969 A22 1.88023 0.00072 0.00057 0.00528 0.00585 1.88608 A23 1.87740 0.00027 0.00040 0.00328 0.00368 1.88108 A24 1.94762 -0.00089 -0.00007 -0.00475 -0.00484 1.94278 A25 1.94938 -0.00105 -0.00063 -0.00609 -0.00673 1.94266 A26 1.90123 -0.00019 -0.00040 -0.00113 -0.00157 1.89967 A27 1.78566 0.00080 -0.00042 0.01373 0.01330 1.79896 A28 1.98877 -0.00077 -0.00280 0.00616 0.00335 1.99212 A29 1.94046 -0.00011 -0.00012 -0.00365 -0.00374 1.93671 A30 1.89147 0.00044 0.00342 -0.00849 -0.00511 1.88636 A31 1.94204 -0.00071 0.00046 -0.00763 -0.00718 1.93487 A32 1.91211 0.00034 -0.00039 -0.00006 -0.00044 1.91167 A33 1.92449 -0.00025 -0.00009 -0.00697 -0.00708 1.91741 A34 1.91156 -0.00015 0.00047 0.00118 0.00168 1.91324 A35 1.90368 0.00019 0.00023 0.00101 0.00124 1.90492 A36 1.91341 0.00098 -0.00090 0.00967 0.00878 1.92219 A37 1.86134 -0.00016 0.00060 -0.00009 0.00053 1.86187 A38 1.94892 -0.00061 -0.00033 -0.00502 -0.00536 1.94356 A39 1.88812 -0.00061 -0.00102 -0.00108 -0.00210 1.88602 A40 1.90858 -0.00041 0.00204 -0.00510 -0.00306 1.90553 A41 1.88185 0.00027 0.00016 0.00217 0.00234 1.88419 A42 1.90186 -0.00003 -0.00008 -0.00072 -0.00079 1.90107 A43 1.90201 0.00077 -0.00035 0.00570 0.00537 1.90738 A44 1.90965 0.00036 -0.00030 0.00222 0.00191 1.91157 A45 1.95925 -0.00097 -0.00139 -0.00441 -0.00581 1.95344 A46 1.87941 -0.00038 -0.00019 -0.00172 -0.00191 1.87750 A47 1.99762 0.00025 0.00084 0.00058 0.00148 1.99911 A48 1.92375 -0.00064 0.00225 -0.01133 -0.00911 1.91464 A49 1.92879 0.00101 -0.00287 0.01180 0.00896 1.93775 A50 1.86328 -0.00005 0.00060 -0.00182 -0.00120 1.86208 A51 1.89442 0.00000 0.00127 0.00179 0.00308 1.89750 A52 1.92244 0.00047 -0.00157 0.00675 0.00518 1.92762 A53 1.93138 -0.00079 0.00030 -0.00730 -0.00701 1.92437 A54 1.82943 -0.00012 0.00140 -0.00377 -0.00237 1.82707 A55 1.87538 -0.00033 -0.00077 0.00096 0.00019 1.87556 A56 1.89132 -0.00042 0.00173 -0.00456 -0.00282 1.88850 A57 1.88817 0.00029 -0.00085 0.00386 0.00298 1.89115 A58 1.93281 -0.00022 -0.00022 -0.00352 -0.00373 1.92908 A59 1.96574 0.00049 -0.00083 0.00540 0.00457 1.97031 A60 1.89649 0.00017 0.00044 -0.00080 -0.00037 1.89612 A61 1.88977 -0.00031 -0.00030 -0.00047 -0.00076 1.88901 A62 1.97187 0.00085 -0.00083 0.00240 0.00156 1.97343 A63 1.93708 -0.00049 -0.00003 -0.00232 -0.00232 1.93476 A64 1.89148 -0.00015 0.00048 -0.00109 -0.00061 1.89086 A65 1.95997 -0.00056 -0.00118 0.00066 -0.00052 1.95945 A66 1.88154 -0.00008 0.00052 0.00065 0.00117 1.88271 A67 1.81279 0.00042 0.00129 -0.00053 0.00075 1.81354 A68 1.86481 -0.00166 -0.00154 -0.00235 -0.00390 1.86091 A69 1.88487 -0.00022 0.00252 -0.00446 -0.00195 1.88293 A70 1.90948 0.00072 -0.00112 0.00914 0.00802 1.91750 A71 1.88842 0.00000 0.00064 -0.00331 -0.00266 1.88576 A72 1.93327 -0.00006 -0.00036 0.00129 0.00091 1.93418 A73 1.90373 0.00022 -0.00079 0.00303 0.00226 1.90599 A74 1.94262 -0.00065 -0.00078 -0.00579 -0.00656 1.93606 A75 1.88200 0.00135 0.00033 0.00552 0.00585 1.88785 A76 1.88669 0.00030 0.00050 0.00389 0.00439 1.89109 A77 1.88146 0.00064 0.00015 0.00537 0.00553 1.88699 A78 1.95706 -0.00098 -0.00077 -0.00452 -0.00532 1.95175 A79 1.95968 -0.00111 -0.00050 -0.00711 -0.00764 1.95204 A80 1.89414 -0.00008 0.00035 -0.00227 -0.00195 1.89219 A81 1.87822 -0.00050 -0.00075 -0.00133 -0.00208 1.87614 A82 1.85915 -0.00028 -0.00035 0.00025 -0.00010 1.85905 A83 1.88628 -0.00067 -0.00082 -0.00179 -0.00260 1.88367 D1 3.13822 0.00216 -0.00399 0.04493 0.04092 -3.10405 D2 1.02731 0.00168 -0.00375 0.04382 0.04004 1.06735 D3 -1.04485 0.00150 -0.00427 0.04295 0.03865 -1.00619 D4 -0.99707 -0.00038 -0.00382 0.02920 0.02539 -0.97167 D5 -3.10798 -0.00086 -0.00358 0.02809 0.02452 -3.08346 D6 1.10305 -0.00104 -0.00409 0.02721 0.02313 1.12618 D7 1.08495 0.00056 -0.00473 0.03772 0.03297 1.11792 D8 -1.02597 0.00008 -0.00449 0.03661 0.03210 -0.99386 D9 -3.09812 -0.00010 -0.00501 0.03574 0.03071 -3.06741 D10 -3.02208 0.00008 -0.00692 0.03641 0.02942 -2.99266 D11 1.18440 -0.00062 -0.00733 0.03142 0.02417 1.20857 D12 -1.00666 0.00161 -0.00373 0.04299 0.03924 -0.96742 D13 0.93032 0.00013 0.00527 -0.01196 -0.00671 0.92362 D14 3.09027 0.00109 0.00648 -0.00541 0.00105 3.09132 D15 -1.14003 -0.00023 0.00371 -0.00406 -0.00035 -1.14038 D16 2.96791 0.00204 0.00761 -0.00574 0.00181 2.96972 D17 -1.15532 0.00301 0.00881 0.00081 0.00957 -1.14576 D18 0.89756 0.00168 0.00604 0.00216 0.00817 0.90573 D19 -1.12098 -0.00038 0.00404 -0.01836 -0.01433 -1.13531 D20 1.03897 0.00058 0.00524 -0.01181 -0.00657 1.03239 D21 3.09185 -0.00074 0.00247 -0.01046 -0.00797 3.08388 D22 1.11256 -0.00033 -0.00186 -0.01923 -0.02112 1.09145 D23 -3.01446 0.00006 -0.00126 -0.01892 -0.02018 -3.03464 D24 -0.96585 0.00007 -0.00160 -0.01877 -0.02037 -0.98621 D25 0.87717 0.00039 0.00307 0.01411 0.01716 0.89433 D26 -1.24065 0.00030 0.00270 0.01427 0.01694 -1.22371 D27 2.99542 0.00001 0.00265 0.01113 0.01376 3.00918 D28 -1.24500 -0.00003 0.00367 0.00946 0.01316 -1.23184 D29 2.92037 -0.00012 0.00330 0.00962 0.01294 2.93331 D30 0.87325 -0.00040 0.00325 0.00648 0.00976 0.88301 D31 2.95782 0.00040 0.00379 0.01295 0.01675 2.97457 D32 0.84000 0.00032 0.00342 0.01311 0.01653 0.85653 D33 -1.20711 0.00003 0.00338 0.00997 0.01335 -1.19377 D34 3.01913 0.00053 0.01891 -0.04398 -0.02504 2.99409 D35 0.98164 -0.00012 0.01642 -0.04510 -0.02871 0.95293 D36 -1.18944 0.00010 0.01916 -0.04685 -0.02769 -1.21713 D37 -0.92844 -0.00015 -0.00061 -0.01106 -0.01169 -0.94013 D38 -3.03546 -0.00110 0.00024 -0.01940 -0.01915 -3.05461 D39 1.10998 -0.00038 0.00020 -0.01458 -0.01438 1.09561 D40 3.12876 0.00143 0.00268 -0.01706 -0.01441 3.11434 D41 1.02174 0.00047 0.00354 -0.02540 -0.02188 0.99986 D42 -1.11600 0.00119 0.00350 -0.02058 -0.01710 -1.13310 D43 1.15451 0.00015 0.00178 -0.02628 -0.02452 1.13000 D44 -0.95250 -0.00081 0.00264 -0.03461 -0.03198 -0.98448 D45 -3.09024 -0.00009 0.00260 -0.02980 -0.02720 -3.11744 D46 -0.62945 0.00019 -0.01352 0.03995 0.02639 -0.60306 D47 1.55099 0.00032 -0.01459 0.04725 0.03266 1.58365 D48 -2.72327 0.00146 -0.01275 0.05037 0.03765 -2.68562 D49 -1.09119 0.00015 0.00550 -0.00822 -0.00268 -1.09387 D50 3.12627 -0.00070 0.00469 -0.01345 -0.00874 3.11753 D51 0.99546 0.00034 0.00632 -0.00899 -0.00264 0.99282 D52 3.10588 -0.00029 0.00124 -0.00832 -0.00707 3.09881 D53 -1.10094 0.00085 0.00203 -0.00204 -0.00004 -1.10098 D54 1.03193 -0.00079 0.00102 -0.01129 -0.01025 1.02168 D55 3.06501 -0.00003 0.00848 -0.03088 -0.02241 3.04260 D56 -1.11189 -0.00030 0.00659 -0.02056 -0.01401 -1.12590 D57 0.99152 -0.00003 0.00865 -0.03083 -0.02217 0.96935 D58 2.89238 0.00048 -0.00470 0.03774 0.03305 2.92543 D59 -1.29681 0.00072 -0.00353 0.04023 0.03670 -1.26011 D60 0.80459 0.00031 -0.00443 0.03700 0.03257 0.83716 D61 0.91732 -0.00035 -0.00473 0.02282 0.01808 0.93541 D62 3.01131 -0.00011 -0.00357 0.02531 0.02174 3.03305 D63 -1.17047 -0.00053 -0.00447 0.02208 0.01761 -1.15286 D64 -1.20459 0.00004 -0.00722 0.03746 0.03024 -1.17436 D65 0.88939 0.00027 -0.00605 0.03996 0.03389 0.92329 D66 2.99080 -0.00014 -0.00696 0.03673 0.02977 3.02056 D67 0.96873 -0.00031 -0.00428 0.01858 0.01431 0.98304 D68 3.02184 0.00023 -0.00312 0.02157 0.01846 3.04031 D69 -1.11311 -0.00024 -0.00525 0.02119 0.01596 -1.09715 D70 3.07464 -0.00002 -0.00432 0.02183 0.01749 3.09214 D71 -1.15543 0.00052 -0.00315 0.02482 0.02165 -1.13378 D72 0.99281 0.00004 -0.00529 0.02444 0.01915 1.01195 D73 -1.09586 -0.00030 -0.00486 0.02119 0.01633 -1.07953 D74 0.95725 0.00024 -0.00370 0.02418 0.02048 0.97773 D75 3.10549 -0.00023 -0.00583 0.02380 0.01798 3.12347 D76 -0.76965 0.00011 -0.01605 0.04059 0.02454 -0.74512 D77 -2.88339 -0.00010 -0.01568 0.04236 0.02668 -2.85671 D78 1.34089 -0.00015 -0.01566 0.03938 0.02373 1.36462 D79 -1.04729 0.00019 -0.00079 0.00607 0.00529 -1.04200 D80 -3.11723 0.00009 -0.00312 0.00777 0.00462 -3.11261 D81 1.04767 -0.00026 -0.00162 0.00392 0.00232 1.04999 D82 1.17383 -0.00021 -0.00591 0.00476 -0.00115 1.17268 D83 -2.97315 0.00031 -0.00639 0.01089 0.00449 -2.96866 D84 -0.90472 -0.00003 -0.00740 0.01063 0.00321 -0.90151 D85 -0.87814 0.00008 0.00467 -0.02250 -0.01784 -0.89598 D86 -3.09753 0.00056 0.00693 -0.02341 -0.01648 -3.11401 D87 1.20568 0.00040 0.00513 -0.02093 -0.01581 1.18987 D88 -2.99276 -0.00077 0.00599 -0.03119 -0.02519 -3.01795 D89 1.07103 -0.00029 0.00826 -0.03210 -0.02383 1.04720 D90 -0.90894 -0.00045 0.00645 -0.02962 -0.02316 -0.93211 D91 1.17342 -0.00009 0.00580 -0.02750 -0.02171 1.15171 D92 -1.04597 0.00039 0.00806 -0.02841 -0.02035 -1.06633 D93 -3.02595 0.00023 0.00626 -0.02593 -0.01968 -3.04563 D94 -2.90698 0.00056 -0.01795 0.08318 0.06522 -2.84176 D95 -0.79546 0.00039 -0.01615 0.07763 0.06149 -0.73397 D96 1.31604 0.00048 -0.01709 0.08260 0.06551 1.38155 D97 -1.00704 0.00044 0.00179 0.00616 0.00794 -0.99910 D98 -3.11268 0.00023 0.00138 0.00193 0.00329 -3.10939 D99 1.05135 0.00058 0.00260 0.00553 0.00812 1.05947 D100 -3.09524 0.00006 0.00222 0.00105 0.00327 -3.09197 D101 1.08231 -0.00015 0.00180 -0.00318 -0.00138 1.08093 D102 -1.03685 0.00020 0.00303 0.00042 0.00345 -1.03339 D103 1.09427 0.00003 0.00282 -0.00122 0.00159 1.09586 D104 -1.01137 -0.00019 0.00240 -0.00545 -0.00306 -1.01443 D105 -3.13053 0.00017 0.00363 -0.00185 0.00177 -3.12875 D106 1.29589 -0.00020 -0.00584 -0.00447 -0.01032 1.28557 D107 -0.82349 0.00001 -0.00539 -0.00450 -0.00990 -0.83338 D108 -2.86780 -0.00039 -0.00616 -0.00674 -0.01291 -2.88071 D109 -2.89728 -0.00023 -0.00476 -0.00424 -0.00900 -2.90628 D110 1.26653 -0.00001 -0.00432 -0.00427 -0.00858 1.25796 D111 -0.77779 -0.00042 -0.00508 -0.00651 -0.01159 -0.78937 D112 -0.79973 0.00008 -0.00492 -0.00219 -0.00712 -0.80685 D113 -2.91910 0.00030 -0.00448 -0.00222 -0.00670 -2.92580 D114 1.31977 -0.00011 -0.00525 -0.00446 -0.00971 1.31006 D115 0.91496 0.00014 -0.00292 0.00935 0.00642 0.92138 D116 3.00566 0.00084 -0.00294 0.01850 0.01556 3.02122 D117 -1.13358 0.00014 -0.00467 0.01412 0.00944 -1.12414 D118 3.12223 -0.00030 -0.00460 0.00872 0.00411 3.12634 D119 -1.07026 0.00041 -0.00461 0.01787 0.01325 -1.05701 D120 1.07368 -0.00030 -0.00634 0.01349 0.00713 1.08082 D121 -1.17458 -0.00014 -0.00337 0.00881 0.00544 -1.16914 D122 0.91612 0.00057 -0.00338 0.01795 0.01457 0.93070 D123 3.06007 -0.00014 -0.00511 0.01358 0.00846 3.06852 D124 1.10219 0.00029 -0.00274 0.01491 0.01217 1.11436 D125 -1.12371 0.00000 -0.00069 0.01304 0.01236 -1.11135 D126 3.13129 0.00012 -0.00148 0.01227 0.01079 -3.14111 D127 2.85231 -0.00020 0.01856 -0.06309 -0.04451 2.80780 D128 0.77642 -0.00035 0.01638 -0.06412 -0.04775 0.72867 D129 -1.34480 -0.00014 0.01815 -0.06490 -0.04676 -1.39156 D130 -3.13967 0.00020 -0.00099 0.00687 0.00588 -3.13378 D131 -1.06466 0.00086 -0.00062 0.01254 0.01189 -1.05278 D132 1.07341 -0.00080 -0.00109 0.00091 -0.00014 1.07326 Item Value Threshold Converged? Maximum Force 0.008850 0.002500 NO RMS Force 0.000992 0.001667 YES Maximum Displacement 0.166353 0.010000 NO RMS Displacement 0.042778 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544737 0.000000 3 O 1.429698 2.368460 0.000000 4 C 1.531155 2.504747 2.476101 0.000000 5 O 2.430295 1.423819 3.631341 2.844334 0.000000 6 C 2.554901 1.523385 2.886738 3.881165 2.390877 7 C 2.457383 3.708844 1.403327 3.127801 4.860052 8 C 2.529427 2.889832 3.811223 1.538972 2.408381 9 O 2.499584 3.816332 3.053797 1.429658 4.168837 10 C 2.910374 2.393060 4.174037 2.508746 1.427902 11 O 2.857422 2.405414 3.321531 4.258323 2.898416 12 O 3.570558 4.502008 2.204527 4.365967 5.817432 13 C 3.016534 4.337220 2.476916 3.800022 5.279816 14 O 3.764087 4.162429 4.875083 2.413807 3.648787 15 O 4.156527 3.578464 5.491075 3.724725 2.277762 16 C 4.807908 5.878563 3.532066 5.416028 7.148241 17 C 4.488546 5.830419 3.775799 5.084701 6.799126 18 O 2.928522 4.357884 3.052035 3.346281 4.949437 19 C 5.226982 6.391957 4.160785 5.953427 7.554366 20 C 5.953212 6.797037 4.564115 6.629010 8.156910 21 O 5.386641 6.688251 4.901800 6.025695 7.506529 22 O 6.548752 7.771196 5.501739 7.130905 8.912557 23 O 6.177015 6.920855 4.790386 6.645884 8.282850 24 H 1.093760 2.145406 2.083634 2.169683 2.686991 25 H 2.161244 1.104275 2.571156 2.756235 2.080112 26 H 2.147774 2.760912 2.666135 1.098017 3.245903 27 H 2.857533 2.136200 2.617770 4.239715 3.320295 28 H 3.481668 2.134215 3.900548 4.632004 2.540642 29 H 2.836715 4.198955 2.070747 2.933800 5.219383 30 H 2.785815 3.264877 4.154278 2.167610 2.633589 31 H 2.518442 3.970133 3.064203 1.966461 4.333382 32 H 3.281476 2.628441 4.294646 2.767434 2.071438 33 H 3.765631 3.240753 4.026199 5.204759 3.730026 34 H 3.138884 4.170777 2.623184 4.268789 5.137365 35 H 3.862985 4.584228 4.822241 2.391739 4.293976 36 H 4.649894 3.765118 5.910260 4.416336 2.434516 37 H 5.006218 6.203413 3.846084 5.300990 7.397409 38 H 4.768278 6.224920 4.139009 5.035075 7.126371 39 H 3.847230 5.214332 3.965720 4.254786 5.720706 40 H 5.382745 6.365484 4.306819 6.348022 7.554743 41 H 5.969119 6.624976 4.568149 6.860978 8.016369 42 H 6.867876 7.795967 5.519557 7.504164 9.131539 43 H 5.467602 6.618456 4.969475 6.320952 7.454319 44 H 6.853829 8.124861 5.949536 7.434071 9.177369 45 H 7.016149 7.649528 5.612231 7.530795 9.035098 6 7 8 9 10 6 C 0.000000 7 C 4.138689 0.000000 8 C 4.295536 4.575527 0.000000 9 O 5.044245 3.048663 2.415622 0.000000 10 C 3.704469 5.273332 1.526266 3.758002 0.000000 11 O 1.422752 4.267943 4.572096 5.187028 4.238881 12 O 4.617484 1.412138 5.837512 4.377566 6.355780 13 C 4.536817 1.546267 4.997356 3.492949 5.813590 14 O 5.630468 5.479497 1.413272 2.790253 2.410756 15 O 4.657373 6.552525 2.378257 4.791474 1.388203 16 C 6.004467 2.388076 6.913087 5.100862 7.602896 17 C 5.980365 2.514157 6.329919 4.477847 7.263723 18 O 4.823092 2.455071 4.250900 2.811386 5.286284 19 C 6.362285 2.923559 7.333737 5.508016 8.111846 20 C 6.756553 3.687762 8.142669 6.453401 8.677033 21 O 6.702337 3.793557 7.076652 5.373958 8.036760 22 O 7.778886 4.194219 8.514507 6.501771 9.395070 23 O 7.060672 4.106097 8.172059 6.529539 8.651943 24 H 2.745051 2.733929 2.817306 2.777209 3.320107 25 H 2.133983 3.949031 3.268082 4.105179 2.641370 26 H 4.187359 3.388909 2.147038 2.018639 2.757496 27 H 1.097903 3.790609 4.961420 5.298961 4.497668 28 H 1.100278 5.201705 4.794523 5.905741 3.872198 29 H 4.924888 1.101250 4.430415 2.481929 5.339684 30 H 4.441816 4.790545 1.103047 2.702726 2.124264 31 H 4.995157 2.852449 2.827509 0.977858 4.156980 32 H 3.985904 5.450563 2.164622 4.062040 1.107402 33 H 1.947835 4.893145 5.532024 6.108517 5.118139 34 H 4.004869 2.140977 5.340675 4.264585 5.921603 35 H 6.038213 5.181540 1.908919 2.240180 3.210826 36 H 4.650040 7.085184 3.220046 5.600389 1.917974 37 H 6.574468 2.612868 6.810957 4.766931 7.650239 38 H 6.609938 2.794791 6.286595 4.162636 7.383364 39 H 5.553499 3.263712 5.020327 3.613798 6.082514 40 H 6.072562 3.312883 7.671391 6.104879 8.290319 41 H 6.348326 3.918907 8.323155 6.876045 8.697825 42 H 7.735806 4.502627 9.016929 7.182799 9.640373 43 H 6.415389 4.023933 7.331110 5.864394 8.144328 44 H 8.111254 4.639183 8.729231 6.727822 9.670841 45 H 7.690771 5.013196 9.044550 7.473034 9.444845 11 12 13 14 15 11 O 0.000000 12 O 4.868289 0.000000 13 C 4.155684 2.395917 0.000000 14 O 5.982777 6.734258 5.989953 0.000000 15 O 5.004117 7.680795 6.928073 2.848277 0.000000 16 C 6.121505 1.426640 2.894125 7.686126 8.913688 17 C 5.569301 2.798045 1.528562 7.172235 8.377121 18 O 4.294589 3.659593 1.431239 5.164996 6.232841 19 C 6.128161 2.402327 2.548161 8.194951 9.325726 20 C 7.015712 2.390834 4.308204 8.913141 10.025857 21 O 6.007403 4.126941 2.442364 7.951832 9.014274 22 O 7.517263 3.646616 3.786551 9.264802 10.599876 23 O 7.569707 2.905641 5.103391 8.795214 10.034149 24 H 2.467225 3.917917 2.680453 4.125826 4.338760 25 H 3.334727 4.553407 4.900556 4.303726 3.900944 26 H 4.865651 4.407777 4.412884 2.616774 4.046523 27 H 2.089281 3.947494 4.361181 6.237717 5.582184 28 H 2.091034 5.619573 5.635591 6.069636 4.618153 29 H 5.135421 2.077108 2.177666 5.078132 6.612642 30 H 4.370991 6.125134 4.863172 2.085549 2.565490 31 H 4.875513 4.247971 2.856734 3.424047 5.115362 32 H 4.821422 6.396408 6.251127 2.656939 2.073989 33 H 0.968429 5.289740 4.697989 6.941957 5.810208 34 H 3.440636 2.657152 1.101915 6.496715 6.990400 35 H 6.312526 6.462806 5.650455 0.974048 3.766115 36 H 5.107133 8.112452 7.514617 3.723992 0.970897 37 H 6.746159 2.085822 3.234392 7.400232 8.956429 38 H 6.295565 3.234796 2.143200 6.933771 8.489220 39 H 4.834872 4.312058 1.947393 5.886952 6.920788 40 H 5.754623 2.638037 2.827371 8.669051 9.481327 41 H 6.596106 2.528454 4.462237 9.223200 10.029315 42 H 7.881705 3.317300 4.879094 9.754087 10.974027 43 H 5.616418 4.228733 2.627394 8.332673 9.101958 44 H 7.687206 4.307352 3.917031 9.490575 10.806152 45 H 8.243698 3.745555 5.980574 9.673458 10.830612 16 17 18 19 20 16 C 0.000000 17 C 2.476909 0.000000 18 O 4.158035 2.406059 0.000000 19 C 1.537894 1.525982 3.777855 0.000000 20 C 1.521178 3.858604 5.636721 2.549314 0.000000 21 O 3.777322 1.436956 2.840320 2.460756 5.002202 22 O 2.419293 2.423348 4.818374 1.416736 2.966385 23 O 2.381205 4.850525 6.318120 3.754590 1.418120 24 H 5.038051 4.189056 2.317800 5.129248 6.286103 25 H 5.941344 6.309241 5.069279 6.698305 6.702457 26 H 5.465579 5.602889 4.204644 6.262522 6.520163 27 H 5.332510 5.677116 4.962000 5.805145 5.904887 28 H 7.020679 7.077375 5.870684 7.422121 7.674700 29 H 2.641310 2.810375 2.661576 3.328006 3.975270 30 H 7.147030 6.186158 3.899252 7.337695 8.464971 31 H 4.896721 3.834713 1.922008 5.035408 6.341237 32 H 7.657492 7.660826 5.894061 8.361635 8.607724 33 H 6.493674 5.997040 4.982035 6.415417 7.254169 34 H 3.332460 2.174258 2.086817 2.857372 4.533890 35 H 7.269135 6.687315 4.777319 7.747710 8.545158 36 H 9.410910 9.002237 6.934064 9.864539 10.435006 37 H 1.101486 2.715677 4.240726 2.158987 2.139094 38 H 2.736386 1.096440 2.584719 2.134881 4.157525 39 H 4.591969 2.408603 0.973155 3.895789 6.060380 40 H 2.154699 2.159346 4.148986 1.106175 2.770037 41 H 2.140943 4.202023 5.870385 2.876047 1.101901 42 H 2.135872 4.098865 6.172519 2.659151 1.099151 43 H 4.023602 1.963024 3.184083 2.649445 5.110702 44 H 3.227917 2.432548 4.766794 1.932953 3.907032 45 H 3.225175 5.688010 7.237516 4.470034 1.948171 21 22 23 24 25 21 O 0.000000 22 O 2.901170 0.000000 23 O 6.132379 4.137007 0.000000 24 H 4.828375 6.437686 6.724832 0.000000 25 H 7.324992 8.048638 6.607977 3.049097 0.000000 26 H 6.702809 7.409335 6.306805 3.061534 2.554058 27 H 6.511898 7.209066 6.190636 3.200983 2.362876 28 H 7.773796 8.838165 7.902687 3.702834 2.489840 29 H 4.131992 4.364782 4.156383 3.228208 4.318295 30 H 6.722910 8.502943 8.664697 2.626204 3.927194 31 H 4.563943 6.026372 6.627624 2.412192 4.472225 32 H 8.581293 9.633285 8.408357 3.966863 2.390256 33 H 6.333883 7.782163 7.888183 3.374375 4.053410 34 H 2.722043 4.175632 5.447763 2.660010 4.833012 35 H 7.467673 8.720575 8.438020 4.183675 4.742468 36 H 9.656148 11.181734 10.417594 4.878063 3.989301 37 H 4.055791 2.649377 2.507238 5.305125 6.207025 38 H 2.006098 2.605736 4.944514 4.564269 6.631942 39 H 2.322719 4.758999 6.877995 3.108276 5.986485 40 H 2.734647 2.085744 4.110244 5.212648 6.722974 41 H 5.231903 3.492669 2.094571 6.263924 6.555307 42 H 5.053872 2.519802 2.092634 7.108928 7.755009 43 H 0.973448 3.236161 6.337413 4.842560 7.305344 44 H 2.400284 0.972526 5.098739 6.594423 8.514171 45 H 6.906487 4.717887 0.968795 7.578880 7.280293 26 27 28 29 30 26 H 0.000000 27 H 4.385606 0.000000 28 H 4.841076 1.787821 0.000000 29 H 3.065247 4.660938 5.948233 0.000000 30 H 3.059565 5.212157 4.976256 4.743384 0.000000 31 H 2.800270 5.270405 5.929380 2.471942 2.745663 32 H 2.557586 4.602479 4.066288 5.442202 3.050943 33 H 5.770283 2.348035 2.321236 5.846751 5.310092 34 H 4.910259 3.802038 5.077091 3.056637 5.137668 35 H 2.633013 6.546601 6.612680 4.628083 2.407947 36 H 4.628853 5.589660 4.382105 7.233792 3.449315 37 H 5.277253 5.991303 7.597803 2.382923 7.100108 38 H 5.496689 6.356105 7.708487 2.643979 6.192163 39 H 5.146192 5.708461 6.585700 3.465996 4.520579 40 H 6.695950 5.456203 7.086323 3.991787 7.629155 41 H 6.789992 5.416708 7.204399 4.462370 8.615022 42 H 7.446772 6.903828 8.676137 4.712413 9.279573 43 H 7.021223 6.202541 7.449466 4.584102 6.941734 44 H 7.833629 7.633464 9.182693 4.821838 8.598376 45 H 7.146520 6.753327 8.470098 5.114325 9.560645 31 32 33 34 35 31 H 0.000000 32 H 4.649069 0.000000 33 H 5.759140 5.660861 0.000000 34 H 3.631223 6.408799 3.823654 0.000000 35 H 2.910601 3.444934 7.280955 6.297337 0.000000 36 H 5.929942 2.312362 5.813939 7.472418 4.662230 37 H 4.657605 7.660985 7.231243 3.949801 6.876487 38 H 3.585745 7.738934 6.828401 3.064156 6.324810 39 H 2.663891 6.763944 5.425635 2.438943 5.459448 40 H 5.593577 8.572300 5.883963 2.692326 8.322446 41 H 6.724109 8.647532 6.703363 4.417501 8.954969 42 H 7.000370 9.612721 8.086109 5.134938 9.317888 43 H 5.045670 8.717493 5.809356 2.491686 7.944514 44 H 6.137441 10.007987 7.936465 4.272159 8.925108 45 H 7.583999 9.152138 8.487963 6.238270 9.344157 36 37 38 39 40 36 H 0.000000 37 H 9.525597 0.000000 38 H 9.189469 2.513711 0.000000 39 H 7.637093 4.687538 2.596759 0.000000 40 H 9.940667 3.061927 3.051410 4.236149 0.000000 41 H 10.356256 3.036787 4.738007 6.294936 2.656668 42 H 11.420438 2.548683 4.325440 6.455945 2.926544 43 H 9.672489 4.529145 2.818425 2.702754 2.508450 44 H 11.420612 3.425936 2.621459 4.511644 2.440181 45 H 11.165151 3.420862 5.827137 7.778677 4.696690 41 42 43 44 45 41 H 0.000000 42 H 1.785356 0.000000 43 H 5.134414 5.196391 0.000000 44 H 4.340430 3.463264 2.768902 0.000000 45 H 2.341391 2.347271 7.050994 5.687580 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 1.395021 0.265959 0.098422 2 6 0 2.356547 1.420750 0.456391 3 8 0 0.136161 0.887355 -0.172082 4 6 0 1.963286 -0.505022 -1.096191 5 8 0 3.661984 0.905658 0.696753 6 6 0 1.911799 2.197161 1.689308 7 6 0 -1.014240 0.105505 -0.358133 8 6 0 3.415027 -0.940758 -0.829700 9 8 0 1.204027 -1.647764 -1.498171 10 6 0 4.255937 0.270532 -0.435829 11 8 0 1.656297 1.288445 2.753816 12 8 0 -2.049888 1.064783 -0.394899 13 6 0 -1.307914 -0.873518 0.802131 14 8 0 3.948899 -1.547309 -1.989188 15 8 0 5.526927 -0.152571 -0.071582 16 6 0 -3.337576 0.534934 -0.705414 17 6 0 -2.718624 -1.442516 0.651666 18 8 0 -0.373579 -1.957689 0.808125 19 6 0 -3.781185 -0.364005 0.460878 20 6 0 -4.287452 1.697459 -0.950881 21 8 0 -3.031358 -2.328774 1.738674 22 8 0 -5.040620 -0.943830 0.169730 23 8 0 -3.973275 2.266565 -2.211228 24 1 0 1.322357 -0.386472 0.973273 25 1 0 2.377817 2.127298 -0.391997 26 1 0 1.966715 0.160921 -1.969202 27 1 0 1.010983 2.766973 1.426179 28 1 0 2.714983 2.902559 1.949924 29 1 0 -0.962505 -0.452234 -1.306291 30 1 0 3.433291 -1.631808 0.029852 31 1 0 0.819103 -2.053465 -0.696020 32 1 0 4.284970 0.990235 -1.276972 33 1 0 1.414260 1.810886 3.532487 34 1 0 -1.224559 -0.292850 1.734919 35 1 0 3.233895 -2.120362 -2.319565 36 1 0 6.029316 0.633145 0.198412 37 1 0 -3.293885 -0.073911 -1.622295 38 1 0 -2.736207 -2.092138 -0.231432 39 1 0 -0.763586 -2.658246 1.359619 40 1 0 -3.834639 0.259530 1.373001 41 1 0 -4.165586 2.424009 -0.131455 42 1 0 -5.315845 1.310554 -0.921783 43 1 0 -3.030108 -1.800697 2.556435 44 1 0 -5.133799 -1.712456 0.758236 45 1 0 -4.575315 3.010700 -2.360811 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4354420 0.1316308 0.1276341 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2300.9831802758 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) = -1297.86309609 A.U. after 11 cycles Convg = 0.4316D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002633381 RMS 0.000449473 Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.13D-01 RLast= 2.61D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00269 0.00416 0.00503 0.00547 Eigenvalues --- 0.00635 0.00727 0.01189 0.01244 0.01335 Eigenvalues --- 0.01345 0.01346 0.01357 0.01368 0.01380 Eigenvalues --- 0.01390 0.01430 0.02299 0.02731 0.02916 Eigenvalues --- 0.02992 0.03336 0.04292 0.04333 0.04495 Eigenvalues --- 0.04639 0.04710 0.04766 0.04837 0.04884 Eigenvalues --- 0.05166 0.05218 0.05259 0.05324 0.05544 Eigenvalues --- 0.05655 0.05784 0.05917 0.06033 0.06074 Eigenvalues --- 0.06086 0.06260 0.06424 0.06573 0.06797 Eigenvalues --- 0.06995 0.07120 0.07333 0.07759 0.07901 Eigenvalues --- 0.09137 0.09435 0.10916 0.10989 0.11216 Eigenvalues --- 0.11695 0.12006 0.12294 0.13654 0.13729 Eigenvalues --- 0.14146 0.14609 0.15827 0.15990 0.16000 Eigenvalues --- 0.16000 0.16024 0.16027 0.16125 0.16143 Eigenvalues --- 0.16633 0.16901 0.17367 0.17686 0.18561 Eigenvalues --- 0.19187 0.19503 0.19740 0.20134 0.20425 Eigenvalues --- 0.22031 0.22525 0.25463 0.26049 0.26414 Eigenvalues --- 0.26642 0.26804 0.26841 0.27545 0.27681 Eigenvalues --- 0.27810 0.30912 0.33957 0.34164 0.34242 Eigenvalues --- 0.34333 0.34381 0.34390 0.34455 0.34490 Eigenvalues --- 0.34495 0.34519 0.34541 0.34575 0.34613 Eigenvalues --- 0.34710 0.36856 0.37348 0.37724 0.38104 Eigenvalues --- 0.38347 0.39631 0.41092 0.41173 0.41486 Eigenvalues --- 0.41553 0.41727 0.41858 0.41890 0.42698 Eigenvalues --- 0.50263 0.51114 0.51190 0.51258 0.51318 Eigenvalues --- 0.51399 0.51413 0.51431 0.531631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.365 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.88849 0.01641 0.11911 -0.02401 Cosine: 0.966 > 0.710 Length: 1.000 GDIIS step was calculated using 4 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.01986763 RMS(Int)= 0.00013327 Iteration 2 RMS(Cart)= 0.00020538 RMS(Int)= 0.00001332 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001332 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91913 -0.00175 -0.00198 -0.00382 -0.00579 2.91334 R2 2.70174 0.00018 -0.00009 -0.00006 -0.00015 2.70159 R3 2.89346 -0.00059 -0.00106 -0.00323 -0.00429 2.88918 R4 2.06691 -0.00051 -0.00007 -0.00081 -0.00089 2.06602 R5 2.69063 -0.00073 -0.00016 -0.00127 -0.00143 2.68920 R6 2.87878 -0.00095 -0.00094 -0.00111 -0.00205 2.87673 R7 2.08678 -0.00005 0.00029 -0.00064 -0.00035 2.08643 R8 2.65190 -0.00018 0.00060 -0.00275 -0.00215 2.64976 R9 2.90824 -0.00040 -0.00122 0.00080 -0.00043 2.90781 R10 2.70166 -0.00080 0.00068 -0.00317 -0.00249 2.69917 R11 2.07495 0.00009 -0.00015 0.00053 0.00038 2.07533 R12 2.69834 0.00018 -0.00082 0.00304 0.00222 2.70056 R13 2.68861 0.00075 0.00035 0.00087 0.00121 2.68983 R14 2.07474 0.00032 0.00021 0.00049 0.00070 2.07544 R15 2.07922 -0.00010 0.00012 -0.00049 -0.00037 2.07886 R16 2.66855 0.00004 -0.00061 0.00215 0.00154 2.67009 R17 2.92202 0.00100 -0.00062 0.00384 0.00322 2.92524 R18 2.08106 -0.00005 -0.00047 0.00111 0.00065 2.08171 R19 2.88422 -0.00060 -0.00042 0.00031 -0.00013 2.88410 R20 2.67070 0.00005 0.00012 0.00018 0.00030 2.67099 R21 2.08446 0.00005 0.00031 -0.00035 -0.00004 2.08442 R22 1.84788 -0.00055 -0.00093 0.00059 -0.00034 1.84754 R23 2.62332 -0.00001 -0.00026 0.00039 0.00013 2.62346 R24 2.09269 -0.00022 0.00024 -0.00092 -0.00069 2.09200 R25 1.83007 -0.00010 -0.00029 0.00031 0.00002 1.83008 R26 2.69596 -0.00047 -0.00102 -0.00001 -0.00105 2.69491 R27 2.88856 -0.00014 -0.00047 0.00137 0.00091 2.88947 R28 2.70465 -0.00057 -0.00022 -0.00125 -0.00147 2.70318 R29 2.08232 -0.00003 0.00057 -0.00101 -0.00044 2.08187 R30 1.84068 -0.00016 -0.00053 0.00068 0.00014 1.84083 R31 1.83473 -0.00009 -0.00026 0.00027 0.00001 1.83474 R32 2.90620 -0.00065 -0.00109 -0.00076 -0.00185 2.90435 R33 2.87461 -0.00161 -0.00120 -0.00303 -0.00422 2.87039 R34 2.08151 -0.00005 0.00027 -0.00058 -0.00031 2.08120 R35 2.88369 -0.00037 -0.00074 -0.00111 -0.00185 2.88184 R36 2.71545 -0.00011 0.00008 -0.00035 -0.00026 2.71519 R37 2.07197 0.00004 -0.00011 0.00034 0.00022 2.07219 R38 1.83900 0.00040 -0.00037 0.00127 0.00089 1.83989 R39 2.67724 -0.00026 0.00031 -0.00115 -0.00084 2.67640 R40 2.09037 -0.00009 0.00038 -0.00088 -0.00050 2.08987 R41 2.67986 0.00073 0.00059 0.00025 0.00084 2.68070 R42 2.08229 -0.00003 0.00017 -0.00036 -0.00019 2.08211 R43 2.07709 0.00016 0.00013 0.00024 0.00037 2.07747 R44 1.83955 0.00005 -0.00025 0.00047 0.00022 1.83977 R45 1.83781 -0.00010 -0.00036 0.00039 0.00003 1.83784 R46 1.83076 -0.00018 -0.00031 0.00021 -0.00010 1.83066 A1 1.84108 -0.00034 0.00023 0.00072 0.00089 1.84197 A2 1.90308 -0.00018 -0.00248 -0.00162 -0.00406 1.89902 A3 1.87751 0.00031 0.00058 0.00311 0.00370 1.88120 A4 1.98016 0.00008 0.00291 -0.00809 -0.00519 1.97496 A5 1.93061 -0.00001 -0.00074 0.00256 0.00183 1.93244 A6 1.92661 0.00013 -0.00060 0.00365 0.00303 1.92964 A7 1.91705 0.00018 -0.00206 0.00017 -0.00185 1.91520 A8 1.96799 -0.00033 0.00066 -0.00246 -0.00183 1.96616 A9 1.88837 0.00017 0.00018 0.00159 0.00177 1.89014 A10 1.89170 0.00004 0.00060 0.00013 0.00072 1.89242 A11 1.92144 0.00000 0.00091 0.00078 0.00168 1.92312 A12 1.87687 -0.00007 -0.00022 -0.00017 -0.00038 1.87649 A13 2.09988 0.00140 -0.00091 0.00055 -0.00036 2.09953 A14 1.93645 0.00027 -0.00190 0.00097 -0.00093 1.93553 A15 2.00948 -0.00132 -0.00094 -0.00887 -0.00981 1.99967 A16 1.89241 0.00019 0.00272 -0.00323 -0.00052 1.89189 A17 1.90006 0.00075 0.00161 0.00357 0.00517 1.90523 A18 1.88226 0.00001 0.00033 0.00366 0.00398 1.88624 A19 1.83681 0.00016 -0.00169 0.00475 0.00303 1.83983 A20 1.99149 -0.00018 -0.00060 0.00136 0.00078 1.99226 A21 1.90969 -0.00015 -0.00038 0.00030 -0.00008 1.90961 A22 1.88608 -0.00001 -0.00067 0.00088 0.00021 1.88629 A23 1.88108 -0.00001 -0.00065 0.00137 0.00072 1.88180 A24 1.94278 0.00009 0.00077 -0.00085 -0.00008 1.94269 A25 1.94266 0.00013 0.00068 -0.00029 0.00039 1.94305 A26 1.89967 -0.00007 0.00017 -0.00130 -0.00113 1.89854 A27 1.79896 -0.00220 -0.00186 -0.01042 -0.01227 1.78669 A28 1.99212 0.00263 -0.00121 0.01383 0.01262 2.00474 A29 1.93671 -0.00029 0.00035 0.00063 0.00091 1.93762 A30 1.88636 0.00012 0.00146 -0.00127 0.00021 1.88657 A31 1.93487 0.00002 0.00165 -0.00445 -0.00279 1.93208 A32 1.91167 -0.00037 -0.00034 0.00064 0.00029 1.91196 A33 1.91741 -0.00058 0.00018 -0.00463 -0.00443 1.91298 A34 1.91324 0.00010 -0.00010 0.00026 0.00016 1.91341 A35 1.90492 0.00023 0.00004 0.00204 0.00207 1.90698 A36 1.92219 0.00039 -0.00123 0.00427 0.00302 1.92521 A37 1.86187 0.00009 0.00014 0.00071 0.00084 1.86271 A38 1.94356 -0.00023 0.00099 -0.00273 -0.00173 1.94183 A39 1.88602 -0.00033 0.00004 -0.00241 -0.00237 1.88365 A40 1.90553 -0.00000 0.00129 0.00115 0.00246 1.90798 A41 1.88419 -0.00016 -0.00010 -0.00112 -0.00123 1.88296 A42 1.90107 -0.00005 -0.00034 -0.00125 -0.00160 1.89947 A43 1.90738 0.00019 -0.00070 0.00248 0.00177 1.90915 A44 1.91157 0.00028 -0.00071 0.00253 0.00182 1.91339 A45 1.95344 -0.00026 0.00061 -0.00376 -0.00316 1.95029 A46 1.87750 -0.00011 0.00043 -0.00094 -0.00051 1.87699 A47 1.99911 -0.00041 -0.00046 0.00309 0.00261 2.00171 A48 1.91464 -0.00035 0.00167 -0.00313 -0.00146 1.91318 A49 1.93775 0.00137 -0.00178 0.00943 0.00764 1.94538 A50 1.86208 0.00012 0.00018 0.00341 0.00357 1.86565 A51 1.89750 -0.00097 -0.00029 -0.00835 -0.00864 1.88885 A52 1.92762 0.00003 -0.00100 0.00248 0.00148 1.92910 A53 1.92437 -0.00017 0.00125 -0.00352 -0.00230 1.92206 A54 1.82707 -0.00002 0.00071 -0.00079 -0.00008 1.82699 A55 1.87556 -0.00063 -0.00004 -0.00292 -0.00296 1.87260 A56 1.88850 0.00048 0.00072 -0.00350 -0.00280 1.88570 A57 1.89115 -0.00039 -0.00058 -0.00160 -0.00218 1.88897 A58 1.92908 -0.00006 0.00054 0.00036 0.00091 1.92998 A59 1.97031 -0.00023 -0.00072 -0.00035 -0.00107 1.96924 A60 1.89612 0.00010 0.00016 0.00446 0.00462 1.90074 A61 1.88901 0.00009 -0.00010 0.00063 0.00053 1.88954 A62 1.97343 0.00002 -0.00034 0.00255 0.00222 1.97565 A63 1.93476 0.00017 0.00039 -0.00064 -0.00026 1.93449 A64 1.89086 -0.00001 0.00019 -0.00062 -0.00043 1.89043 A65 1.95945 -0.00043 -0.00018 -0.00194 -0.00212 1.95733 A66 1.88271 0.00014 -0.00006 -0.00071 -0.00078 1.88193 A67 1.81354 0.00013 0.00004 0.00127 0.00131 1.81485 A68 1.86091 -0.00096 -0.00018 -0.00576 -0.00593 1.85498 A69 1.88293 0.00007 0.00085 -0.00322 -0.00238 1.88054 A70 1.91750 0.00008 -0.00147 0.00398 0.00251 1.92001 A71 1.88576 0.00007 0.00057 0.00057 0.00114 1.88690 A72 1.93418 -0.00012 -0.00025 0.00018 -0.00007 1.93411 A73 1.90599 0.00002 -0.00048 0.00147 0.00099 1.90698 A74 1.93606 -0.00012 0.00082 -0.00298 -0.00216 1.93390 A75 1.88785 -0.00026 -0.00085 0.00044 -0.00041 1.88743 A76 1.89109 0.00007 -0.00072 0.00178 0.00106 1.89215 A77 1.88699 -0.00019 -0.00071 -0.00042 -0.00113 1.88587 A78 1.95175 0.00006 0.00056 -0.00081 -0.00024 1.95151 A79 1.95204 0.00024 0.00118 -0.00084 0.00034 1.95238 A80 1.89219 0.00006 0.00042 -0.00006 0.00037 1.89255 A81 1.87614 -0.00001 0.00019 -0.00069 -0.00051 1.87564 A82 1.85905 -0.00028 -0.00007 -0.00107 -0.00114 1.85790 A83 1.88367 -0.00033 0.00042 -0.00235 -0.00193 1.88174 D1 -3.10405 -0.00011 -0.01132 0.00774 -0.00357 -3.10762 D2 1.06735 -0.00006 -0.01107 0.00911 -0.00196 1.06539 D3 -1.00619 0.00011 -0.01132 0.00976 -0.00154 -1.00774 D4 -0.97167 -0.00031 -0.00908 -0.00234 -0.01142 -0.98309 D5 -3.08346 -0.00026 -0.00883 -0.00097 -0.00981 -3.09327 D6 1.12618 -0.00009 -0.00908 -0.00032 -0.00939 1.11679 D7 1.11792 -0.00008 -0.01087 0.00291 -0.00794 1.10998 D8 -0.99386 -0.00003 -0.01062 0.00428 -0.00633 -1.00019 D9 -3.06741 0.00014 -0.01086 0.00493 -0.00591 -3.07332 D10 -2.99266 -0.00017 -0.00707 0.00510 -0.00196 -2.99462 D11 1.20857 0.00023 -0.00582 0.01116 0.00532 1.21390 D12 -0.96742 0.00000 -0.00663 0.01042 0.00380 -0.96362 D13 0.92362 0.00049 0.00820 0.00832 0.01653 0.94014 D14 3.09132 0.00070 0.00811 0.00702 0.01511 3.10644 D15 -1.14038 0.00021 0.00726 0.00527 0.01253 -1.12784 D16 2.96972 -0.00001 0.00858 0.00320 0.01181 2.98153 D17 -1.14576 0.00020 0.00849 0.00190 0.01040 -1.13536 D18 0.90573 -0.00029 0.00765 0.00015 0.00782 0.91355 D19 -1.13531 0.00015 0.00931 0.00337 0.01270 -1.12261 D20 1.03239 0.00035 0.00922 0.00207 0.01129 1.04368 D21 3.08388 -0.00013 0.00838 0.00032 0.00871 3.09258 D22 1.09145 0.00016 0.00306 -0.00338 -0.00029 1.09116 D23 -3.03464 -0.00011 0.00295 -0.00624 -0.00327 -3.03791 D24 -0.98621 -0.00017 0.00355 -0.00592 -0.00236 -0.98857 D25 0.89433 -0.00000 -0.00212 -0.00731 -0.00942 0.88491 D26 -1.22371 -0.00002 -0.00242 -0.00700 -0.00940 -1.23311 D27 3.00918 0.00007 -0.00191 -0.00666 -0.00856 3.00061 D28 -1.23184 -0.00005 -0.00036 -0.00602 -0.00640 -1.23824 D29 2.93331 -0.00007 -0.00066 -0.00570 -0.00638 2.92693 D30 0.88301 0.00002 -0.00016 -0.00537 -0.00554 0.87747 D31 2.97457 -0.00004 -0.00165 -0.00693 -0.00857 2.96599 D32 0.85653 -0.00005 -0.00194 -0.00661 -0.00855 0.84798 D33 -1.19377 0.00004 -0.00144 -0.00628 -0.00772 -1.20148 D34 2.99409 0.00049 0.00680 -0.01297 -0.00622 2.98788 D35 0.95293 0.00042 0.00676 -0.01173 -0.00491 0.94803 D36 -1.21713 -0.00087 0.00786 -0.02375 -0.01590 -1.23303 D37 -0.94013 -0.00031 -0.00174 -0.00612 -0.00787 -0.94801 D38 -3.05461 -0.00048 -0.00027 -0.00863 -0.00891 -3.06352 D39 1.09561 -0.00040 -0.00146 -0.00673 -0.00820 1.08741 D40 3.11434 0.00064 -0.00034 0.00198 0.00164 3.11599 D41 0.99986 0.00047 0.00114 -0.00053 0.00061 1.00047 D42 -1.13310 0.00055 -0.00006 0.00137 0.00132 -1.13178 D43 1.13000 0.00008 0.00065 -0.00725 -0.00660 1.12340 D44 -0.98448 -0.00009 0.00213 -0.00976 -0.00764 -0.99212 D45 -3.11744 -0.00001 0.00094 -0.00786 -0.00692 -3.12437 D46 -0.60306 -0.00022 -0.00031 -0.00678 -0.00710 -0.61016 D47 1.58365 -0.00025 -0.00225 -0.00923 -0.01149 1.57216 D48 -2.68562 0.00019 -0.00199 -0.00094 -0.00291 -2.68853 D49 -1.09387 -0.00007 0.00349 0.00353 0.00700 -1.08687 D50 3.11753 -0.00021 0.00366 0.00055 0.00421 3.12174 D51 0.99282 0.00023 0.00319 0.00653 0.00971 1.00253 D52 3.09881 -0.00007 0.00081 -0.00658 -0.00577 3.09304 D53 -1.10098 -0.00012 0.00020 -0.00582 -0.00561 -1.10659 D54 1.02168 -0.00005 0.00144 -0.00828 -0.00684 1.01483 D55 3.04260 -0.00174 0.00432 -0.00936 -0.00502 3.03758 D56 -1.12590 0.00020 0.00262 0.00054 0.00320 -1.12270 D57 0.96935 -0.00017 0.00418 -0.00213 0.00203 0.97138 D58 2.92543 -0.00106 -0.00521 -0.01073 -0.01594 2.90949 D59 -1.26011 -0.00162 -0.00563 -0.01717 -0.02282 -1.28293 D60 0.83716 -0.00097 -0.00503 -0.01396 -0.01898 0.81818 D61 0.93541 0.00011 -0.00318 -0.00482 -0.00799 0.92742 D62 3.03305 -0.00046 -0.00361 -0.01126 -0.01487 3.01818 D63 -1.15286 0.00019 -0.00300 -0.00805 -0.01104 -1.16390 D64 -1.17436 0.00024 -0.00590 0.00098 -0.00490 -1.17926 D65 0.92329 -0.00033 -0.00633 -0.00546 -0.01178 0.91150 D66 3.02056 0.00032 -0.00572 -0.00225 -0.00795 3.01261 D67 0.98304 0.00003 -0.00363 -0.00079 -0.00442 0.97862 D68 3.04031 -0.00006 -0.00341 -0.00004 -0.00344 3.03686 D69 -1.09715 -0.00007 -0.00356 -0.00147 -0.00504 -1.10218 D70 3.09214 0.00002 -0.00442 -0.00071 -0.00513 3.08700 D71 -1.13378 -0.00006 -0.00420 0.00004 -0.00416 -1.13794 D72 1.01195 -0.00008 -0.00435 -0.00139 -0.00575 1.00620 D73 -1.07953 0.00001 -0.00385 -0.00114 -0.00499 -1.08452 D74 0.97773 -0.00007 -0.00362 -0.00039 -0.00401 0.97372 D75 3.12347 -0.00009 -0.00378 -0.00182 -0.00561 3.11786 D76 -0.74512 -0.00033 -0.00683 0.00185 -0.00497 -0.75008 D77 -2.85671 0.00008 -0.00621 0.00471 -0.00150 -2.85821 D78 1.36462 -0.00013 -0.00620 0.00281 -0.00339 1.36123 D79 -1.04200 0.00011 -0.00043 0.00376 0.00334 -1.03866 D80 -3.11261 0.00009 -0.00152 0.00164 0.00011 -3.11250 D81 1.04999 -0.00022 -0.00054 -0.00078 -0.00133 1.04866 D82 1.17268 -0.00007 -0.00054 0.00427 0.00371 1.17639 D83 -2.96866 -0.00029 -0.00133 0.00076 -0.00058 -2.96924 D84 -0.90151 -0.00045 -0.00149 0.00077 -0.00073 -0.90224 D85 -0.89598 -0.00001 0.00379 -0.00282 0.00098 -0.89499 D86 -3.11401 0.00042 0.00399 -0.00172 0.00228 -3.11173 D87 1.18987 0.00017 0.00363 -0.00254 0.00110 1.19096 D88 -3.01795 -0.00087 0.00515 -0.00722 -0.00207 -3.02002 D89 1.04720 -0.00045 0.00535 -0.00612 -0.00077 1.04642 D90 -0.93211 -0.00069 0.00499 -0.00694 -0.00196 -0.93407 D91 1.15171 -0.00005 0.00441 0.00092 0.00535 1.15706 D92 -1.06633 0.00037 0.00462 0.00203 0.00665 -1.05968 D93 -3.04563 0.00013 0.00425 0.00120 0.00546 -3.04017 D94 -2.84176 0.00068 -0.01308 0.05151 0.03844 -2.80332 D95 -0.73397 0.00047 -0.01231 0.04808 0.03574 -0.69823 D96 1.38155 -0.00022 -0.01296 0.04364 0.03069 1.41224 D97 -0.99910 -0.00024 -0.00085 -0.00531 -0.00616 -1.00526 D98 -3.10939 -0.00020 -0.00019 -0.00590 -0.00608 -3.11547 D99 1.05947 -0.00015 -0.00065 -0.00501 -0.00566 1.05381 D100 -3.09197 0.00006 -0.00016 -0.00072 -0.00089 -3.09285 D101 1.08093 0.00011 0.00050 -0.00132 -0.00081 1.08012 D102 -1.03339 0.00016 0.00004 -0.00042 -0.00039 -1.03378 D103 1.09586 0.00002 0.00031 -0.00434 -0.00404 1.09182 D104 -1.01443 0.00007 0.00097 -0.00494 -0.00396 -1.01839 D105 -3.12875 0.00012 0.00051 -0.00404 -0.00354 -3.13229 D106 1.28557 -0.00023 -0.00019 -0.01550 -0.01569 1.26988 D107 -0.83338 -0.00019 0.00005 -0.01583 -0.01578 -0.84916 D108 -2.88071 -0.00020 0.00031 -0.01649 -0.01618 -2.89688 D109 -2.90628 -0.00004 -0.00013 -0.02118 -0.02132 -2.92760 D110 1.25796 0.00000 0.00011 -0.02151 -0.02141 1.23655 D111 -0.78937 -0.00001 0.00037 -0.02218 -0.02181 -0.81118 D112 -0.80685 0.00001 -0.00045 -0.01538 -0.01583 -0.82268 D113 -2.92580 0.00005 -0.00021 -0.01571 -0.01592 -2.94172 D114 1.31006 0.00004 0.00006 -0.01637 -0.01632 1.29374 D115 0.92138 0.00012 -0.00189 0.00833 0.00644 0.92782 D116 3.02122 0.00020 -0.00332 0.01128 0.00796 3.02918 D117 -1.12414 -0.00001 -0.00278 0.00865 0.00587 -1.11827 D118 3.12634 0.00001 -0.00180 0.00794 0.00614 3.13248 D119 -1.05701 0.00009 -0.00322 0.01089 0.00767 -1.04934 D120 1.08082 -0.00012 -0.00268 0.00826 0.00558 1.08640 D121 -1.16914 0.00003 -0.00188 0.00801 0.00614 -1.16301 D122 0.93070 0.00011 -0.00330 0.01096 0.00766 0.93835 D123 3.06852 -0.00010 -0.00276 0.00833 0.00557 3.07409 D124 1.11436 -0.00004 -0.00248 0.00945 0.00698 1.12134 D125 -1.11135 0.00014 -0.00219 0.00809 0.00590 -1.10545 D126 -3.14111 0.00010 -0.00205 0.00912 0.00707 -3.13404 D127 2.80780 -0.00000 0.00906 -0.02101 -0.01196 2.79584 D128 0.72867 -0.00007 0.00910 -0.01966 -0.01055 0.71812 D129 -1.39156 0.00006 0.00933 -0.01962 -0.01029 -1.40185 D130 -3.13378 0.00000 -0.00084 0.00564 0.00480 -3.12899 D131 -1.05278 -0.00004 -0.00194 0.00763 0.00570 -1.04708 D132 1.07326 0.00026 -0.00012 0.00637 0.00624 1.07951 Item Value Threshold Converged? Maximum Force 0.002633 0.002500 NO RMS Force 0.000449 0.001667 YES Maximum Displacement 0.125732 0.010000 NO RMS Displacement 0.019866 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541675 0.000000 3 O 1.429621 2.366709 0.000000 4 C 1.528886 2.496780 2.469897 0.000000 5 O 2.425561 1.423063 3.628187 2.839786 0.000000 6 C 2.549886 1.522299 2.881279 3.872813 2.390000 7 C 2.456082 3.705657 1.402190 3.122538 4.854587 8 C 2.526567 2.889874 3.807146 1.538745 2.411366 9 O 2.488747 3.803908 3.030545 1.428339 4.165300 10 C 2.907189 2.394017 4.173215 2.504601 1.429077 11 O 2.847929 2.404957 3.306678 4.251749 2.901854 12 O 3.561085 4.487086 2.193493 4.355988 5.801898 13 C 3.028195 4.350398 2.487480 3.805181 5.288462 14 O 3.761906 4.162585 4.870984 2.413883 3.652887 15 O 4.151050 3.578294 5.488133 3.722699 2.277759 16 C 4.804464 5.866864 3.523702 5.413825 7.137580 17 C 4.500766 5.839897 3.779764 5.096564 6.808880 18 O 2.973606 4.406506 3.083764 3.379194 4.995678 19 C 5.227776 6.386306 4.155770 5.956743 7.549030 20 C 5.938939 6.771071 4.546717 6.617483 8.132168 21 O 5.403960 6.706134 4.909747 6.042354 7.524898 22 O 6.554298 7.768024 5.498957 7.142489 8.911558 23 O 6.147724 6.873670 4.757310 6.621907 8.238926 24 H 1.093291 2.145158 2.084493 2.169522 2.681231 25 H 2.159756 1.104089 2.571610 2.744565 2.080506 26 H 2.145556 2.746030 2.661267 1.098218 3.235758 27 H 2.857635 2.135684 2.617323 4.231986 3.319174 28 H 3.476688 2.133663 3.897742 4.623656 2.538261 29 H 2.842958 4.199198 2.070659 2.937089 5.220548 30 H 2.781079 3.266961 4.147207 2.168922 2.639867 31 H 2.504375 3.956170 3.039543 1.963567 4.325960 32 H 3.285562 2.632448 4.302887 2.766303 2.071017 33 H 3.758535 3.239835 4.015189 5.198888 3.730483 34 H 3.139818 4.178686 2.633719 4.262973 5.135101 35 H 3.860377 4.582901 4.815976 2.393811 4.297002 36 H 4.641739 3.761803 5.905359 4.410710 2.430250 37 H 5.009115 6.196787 3.841013 5.305890 7.393735 38 H 4.786608 6.238483 4.144086 5.055117 7.143440 39 H 3.902471 5.280440 3.997409 4.295893 5.792143 40 H 5.373980 6.351181 4.295962 6.341560 7.538667 41 H 5.957273 6.603640 4.557302 6.852323 7.993960 42 H 6.858810 7.775848 5.505934 7.495496 9.112935 43 H 5.483169 6.636388 4.978254 6.334973 7.470962 44 H 6.857546 8.122469 5.944957 7.442467 9.176564 45 H 6.982630 7.595652 5.576556 7.503507 8.983997 6 7 8 9 10 6 C 0.000000 7 C 4.132922 0.000000 8 C 4.295363 4.567318 0.000000 9 O 5.029640 3.022476 2.418823 0.000000 10 C 3.705048 5.268916 1.526199 3.756920 0.000000 11 O 1.423394 4.250660 4.573609 5.174109 4.241569 12 O 4.595673 1.412951 5.826171 4.351688 6.345458 13 C 4.551822 1.547970 4.996023 3.476680 5.817963 14 O 5.630324 5.470559 1.413428 2.795624 2.413361 15 O 4.656774 6.545303 2.379743 4.795508 1.388273 16 C 5.984670 2.390289 6.908777 5.085111 7.597618 17 C 5.987783 2.514652 6.337084 4.475181 7.272291 18 O 4.875049 2.462279 4.276161 2.815122 5.321340 19 C 6.349884 2.924620 7.333193 5.499455 8.110062 20 C 6.719053 3.685946 8.129836 6.431576 8.660874 21 O 6.721132 3.794274 7.088679 5.377259 8.051181 22 O 7.766114 4.198161 8.522444 6.505042 9.399619 23 O 6.999089 4.096060 8.147771 6.501254 8.620081 24 H 2.745633 2.732785 2.810525 2.771553 3.312218 25 H 2.132618 3.947883 3.267262 4.087412 2.644633 26 H 4.170535 3.389297 2.149961 2.019933 2.752786 27 H 1.098276 3.791667 4.961391 5.282469 4.497991 28 H 1.100084 5.197799 4.794506 5.892614 3.872967 29 H 4.921622 1.101593 4.430485 2.464015 5.341876 30 H 4.444601 4.777398 1.103026 2.708152 2.124825 31 H 4.979639 2.823655 2.823791 0.977678 4.150210 32 H 3.988338 5.456280 2.165630 4.062251 1.107038 33 H 1.948062 4.880426 5.532848 6.096644 5.118824 34 H 4.018682 2.145011 5.326394 4.238856 5.914711 35 H 6.035990 5.170200 1.909056 2.247813 3.212867 36 H 4.646401 7.076599 3.219876 5.600443 1.916051 37 H 6.559740 2.616598 6.814086 4.759256 7.651825 38 H 6.620138 2.795025 6.303076 4.170914 7.399788 39 H 5.628166 3.262072 5.063506 3.623112 6.138357 40 H 6.051739 3.309884 7.660507 6.087158 8.278082 41 H 6.313302 3.921662 8.312519 6.855175 8.685299 42 H 7.707140 4.502342 9.007169 7.163360 9.627731 43 H 6.435413 4.025721 7.340420 5.864103 8.156779 44 H 8.102482 4.637682 8.733347 6.727385 9.672914 45 H 7.620115 5.002400 9.016633 7.443305 9.407542 11 12 13 14 15 11 O 0.000000 12 O 4.834568 0.000000 13 C 4.159278 2.398151 0.000000 14 O 5.984365 6.724670 5.984050 0.000000 15 O 5.006077 7.668002 6.927801 2.855513 0.000000 16 C 6.092010 1.426085 2.896353 7.683199 8.906802 17 C 5.568643 2.794269 1.529044 7.175984 8.383286 18 O 4.340974 3.664135 1.430461 5.177110 6.262880 19 C 6.105105 2.398651 2.549617 8.194750 9.321370 20 C 6.969069 2.386668 4.307757 8.904078 10.008060 21 O 6.020208 4.123748 2.442432 7.958626 9.026044 22 O 7.494771 3.644841 3.787536 9.274561 10.602743 23 O 7.503983 2.891724 5.097711 8.777852 10.002107 24 H 2.462774 3.910139 2.694145 4.119184 4.326520 25 H 3.333526 4.541149 4.913649 4.302928 3.904535 26 H 4.852168 4.401608 4.421657 2.623864 4.045369 27 H 2.090072 3.929890 4.385148 6.236641 5.581495 28 H 2.091716 5.600528 5.649949 6.070715 4.617342 29 H 5.125667 2.076128 2.179631 5.076085 6.614001 30 H 4.375646 6.109302 4.856356 2.084463 2.566281 31 H 4.860093 4.221636 2.835568 3.422031 5.111604 32 H 4.825459 6.396630 6.264281 2.659072 2.071592 33 H 0.968438 5.259116 4.706824 6.942965 5.809157 34 H 3.435404 2.667641 1.101680 6.479624 6.975834 35 H 6.311016 6.452600 5.639860 0.974124 3.772292 36 H 5.106929 8.096779 7.514466 3.730158 0.970904 37 H 6.724432 2.085853 3.236703 7.404347 8.957925 38 H 6.301070 3.228788 2.143390 6.946344 8.505428 39 H 4.913491 4.304260 1.942970 5.911811 6.976710 40 H 5.720512 2.632133 2.827126 8.659184 9.464997 41 H 6.546508 2.531206 4.461880 9.217286 10.013264 42 H 7.846121 3.315240 4.882932 9.745692 10.960388 43 H 5.628673 4.226249 2.630149 8.337197 9.110477 44 H 7.669459 4.302545 3.912060 9.494716 10.806238 45 H 8.169240 3.731317 5.973969 9.653690 10.792705 16 17 18 19 20 16 C 0.000000 17 C 2.473175 0.000000 18 O 4.156045 2.398371 0.000000 19 C 1.536915 1.525002 3.772681 0.000000 20 C 1.518943 3.852922 5.633014 2.545737 0.000000 21 O 3.773118 1.436816 2.830193 2.458070 4.995991 22 O 2.420238 2.422106 4.810240 1.416291 2.965054 23 O 2.379361 4.846111 6.311844 3.754155 1.418565 24 H 5.038372 4.207118 2.371723 5.134454 6.275816 25 H 5.929168 6.316096 5.112573 6.691952 6.676371 26 H 5.465976 5.615881 4.237042 6.267757 6.510496 27 H 5.314446 5.688978 5.017033 5.796632 5.867064 28 H 7.002074 7.084427 5.921492 7.409587 7.637719 29 H 2.642860 2.813418 2.666477 3.332015 3.973032 30 H 7.139326 6.190738 3.920204 7.333826 8.448897 31 H 4.882887 3.833997 1.919592 5.028570 6.321793 32 H 7.660978 7.675926 5.934064 8.368002 8.600679 33 H 6.465710 5.999831 5.030441 6.394071 7.207071 34 H 3.342742 2.175578 2.084327 2.863044 4.542660 35 H 7.266284 6.688209 4.778945 7.747135 8.537973 36 H 9.400155 9.006493 6.966294 9.856568 10.411871 37 H 1.101322 2.713515 4.237264 2.161439 2.137418 38 H 2.728636 1.096558 2.575776 2.133530 4.148193 39 H 4.568952 2.379656 0.973628 3.870158 6.036545 40 H 2.154508 2.159025 4.144555 1.105910 2.767707 41 H 2.139709 4.191441 5.869188 2.862755 1.101803 42 H 2.133229 4.097584 6.168956 2.662955 1.099347 43 H 4.019240 1.962641 3.180971 2.643549 5.103311 44 H 3.226103 2.426644 4.749728 1.931794 3.906410 45 H 3.222328 5.682654 7.230579 4.467968 1.947229 21 22 23 24 25 21 O 0.000000 22 O 2.893625 0.000000 23 O 6.128329 4.147964 0.000000 24 H 4.852758 6.447968 6.701053 0.000000 25 H 7.339334 8.043758 6.558161 3.049342 0.000000 26 H 6.719481 7.422902 6.283601 3.061015 2.532930 27 H 6.535447 7.197870 6.124775 3.209320 2.358792 28 H 7.791704 8.824586 7.840443 3.700206 2.492146 29 H 4.135136 4.374026 4.148770 3.236615 4.316497 30 H 6.733227 8.507883 8.638494 2.616585 3.928225 31 H 4.569742 6.032417 6.603198 2.402450 4.454590 32 H 8.601055 9.645394 8.384284 3.965933 2.397632 33 H 6.351077 7.759332 7.820665 3.372848 4.052086 34 H 2.720333 4.178039 5.448098 2.656002 4.845837 35 H 7.470357 8.731179 8.425819 4.177061 4.739672 36 H 9.666917 11.179868 10.377989 4.863949 3.990625 37 H 4.052388 2.656671 2.511867 5.312534 6.197656 38 H 2.007064 2.607109 4.939668 4.590212 6.640284 39 H 2.294847 4.723145 6.852594 3.181643 6.041444 40 H 2.734791 2.083635 4.105446 5.207222 6.710075 41 H 5.218159 3.475602 2.094717 6.252433 6.538222 42 H 5.053664 2.522685 2.093410 7.106378 7.732139 43 H 0.973566 3.222243 6.330223 4.863973 7.321176 44 H 2.387724 0.972543 5.108197 6.603389 8.509690 45 H 6.901351 4.727005 0.968741 7.550728 7.223836 26 27 28 29 30 26 H 0.000000 27 H 4.367654 0.000000 28 H 4.824442 1.787244 0.000000 29 H 3.073130 4.659858 5.946499 0.000000 30 H 3.062793 5.215498 4.978777 4.740415 0.000000 31 H 2.800392 5.255479 5.914428 2.456121 2.743204 32 H 2.555276 4.604724 4.068397 5.451891 3.051882 33 H 5.756769 2.350381 2.319266 5.839942 5.314045 34 H 4.910847 3.833207 5.089685 3.059751 5.114432 35 H 2.644829 6.543727 6.611827 4.623944 2.405434 36 H 4.622223 5.585400 4.378335 7.232991 3.449760 37 H 5.284773 5.976079 7.584186 2.386505 7.100726 38 H 5.516652 6.367105 7.718675 2.646893 6.208036 39 H 5.181295 5.780165 6.661319 3.456155 4.567680 40 H 6.691429 5.442023 7.065036 3.991784 7.614252 41 H 6.785168 5.383516 7.170435 4.465146 8.598632 42 H 7.437831 6.875085 8.647246 4.708469 9.268394 43 H 7.035440 6.229381 7.468330 4.588011 6.948337 44 H 7.843790 7.627791 9.173041 4.824762 8.599858 45 H 7.119586 6.677604 8.397281 5.106433 9.530780 31 32 33 34 35 31 H 0.000000 32 H 4.645135 0.000000 33 H 5.745675 5.662936 0.000000 34 H 3.597400 6.414104 3.827063 0.000000 35 H 2.909738 3.448409 7.279445 6.276058 0.000000 36 H 5.922973 2.306801 5.810153 7.459207 4.667437 37 H 4.653458 7.669900 7.210635 3.958376 6.880952 38 H 3.599771 7.759748 6.836261 3.064727 6.334894 39 H 2.674963 6.818906 5.507659 2.444384 5.469288 40 H 5.576357 8.569289 5.851728 2.697163 8.312537 41 H 6.702362 8.646828 6.651685 4.426400 8.950124 42 H 6.985824 9.607189 8.051239 5.150659 9.310613 43 H 5.045947 8.736281 5.826743 2.493086 7.944770 44 H 6.140101 10.017101 7.920035 4.268474 8.929012 45 H 7.558028 9.122559 8.410038 6.237486 9.330637 36 37 38 39 40 36 H 0.000000 37 H 9.522965 0.000000 38 H 9.203094 2.506628 0.000000 39 H 7.696345 4.657862 2.557954 0.000000 40 H 9.920732 3.063856 3.050798 4.220156 0.000000 41 H 10.335487 3.036949 4.725526 6.276504 2.641671 42 H 11.401690 2.539523 4.316109 6.429881 2.938788 43 H 9.680388 4.525765 2.819037 2.694672 2.504920 44 H 11.416946 3.427593 2.617572 4.466988 2.441224 45 H 11.118527 3.424291 5.821800 7.752922 4.690026 41 42 43 44 45 41 H 0.000000 42 H 1.785672 0.000000 43 H 5.118613 5.197089 0.000000 44 H 4.325310 3.469855 2.751397 0.000000 45 H 2.338012 2.348740 7.041949 5.696891 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 1.399083 0.264365 0.101525 2 6 0 2.353933 1.422305 0.453941 3 8 0 0.137949 0.878486 -0.174540 4 6 0 1.970390 -0.499236 -1.093470 5 8 0 3.658226 0.910625 0.703161 6 6 0 1.901076 2.203286 1.679659 7 6 0 -1.006957 0.090515 -0.360093 8 6 0 3.417971 -0.943461 -0.819773 9 8 0 1.200571 -1.632604 -1.497214 10 6 0 4.258638 0.266828 -0.422580 11 8 0 1.632908 1.298084 2.744904 12 8 0 -2.037392 1.056734 -0.392564 13 6 0 -1.310679 -0.897664 0.792065 14 8 0 3.953771 -1.554697 -1.976097 15 8 0 5.526150 -0.156092 -0.045946 16 6 0 -3.328710 0.540096 -0.707688 17 6 0 -2.728927 -1.447481 0.636334 18 8 0 -0.400305 -2.001036 0.788911 19 6 0 -3.779527 -0.356900 0.456043 20 6 0 -4.264722 1.712631 -0.944817 21 8 0 -3.053023 -2.338655 1.715783 22 8 0 -5.046747 -0.921120 0.170233 23 8 0 -3.929211 2.300546 -2.191458 24 1 0 1.328444 -0.388112 0.975921 25 1 0 2.376445 2.124465 -0.397809 26 1 0 1.978635 0.172528 -1.962232 27 1 0 1.004241 2.775568 1.406913 28 1 0 2.703308 2.907542 1.945425 29 1 0 -0.958158 -0.458907 -1.313645 30 1 0 3.430184 -1.634383 0.039962 31 1 0 0.818016 -2.038096 -0.694044 32 1 0 4.299069 0.984111 -1.264841 33 1 0 1.390814 1.824199 3.521091 34 1 0 -1.216896 -0.331525 1.732485 35 1 0 3.238409 -2.127365 -2.306589 36 1 0 6.024608 0.631795 0.225032 37 1 0 -3.290354 -0.062626 -1.628647 38 1 0 -2.754291 -2.088369 -0.253080 39 1 0 -0.824827 -2.706685 1.308326 40 1 0 -3.822806 0.262812 1.370986 41 1 0 -4.148629 2.424557 -0.111959 42 1 0 -5.296169 1.332363 -0.935904 43 1 0 -3.051447 -1.815682 2.536958 44 1 0 -5.140094 -1.696422 0.749917 45 1 0 -4.521089 3.054362 -2.332526 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4352527 0.1321065 0.1276329 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2301.8513538862 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) = -1297.86322484 A.U. after 11 cycles Convg = 0.3342D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001749957 RMS 0.000278806 Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.82D-01 RLast= 1.21D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00229 0.00261 0.00380 0.00516 0.00557 Eigenvalues --- 0.00624 0.00705 0.01095 0.01311 0.01330 Eigenvalues --- 0.01344 0.01346 0.01358 0.01376 0.01381 Eigenvalues --- 0.01393 0.01434 0.02313 0.02753 0.02917 Eigenvalues --- 0.02999 0.03316 0.04300 0.04382 0.04494 Eigenvalues --- 0.04664 0.04734 0.04765 0.04825 0.04913 Eigenvalues --- 0.05172 0.05216 0.05258 0.05326 0.05533 Eigenvalues --- 0.05667 0.05756 0.05962 0.06045 0.06073 Eigenvalues --- 0.06088 0.06250 0.06416 0.06601 0.06823 Eigenvalues --- 0.06986 0.07078 0.07372 0.07772 0.07896 Eigenvalues --- 0.09103 0.09475 0.10935 0.11012 0.11329 Eigenvalues --- 0.11933 0.12226 0.12566 0.13659 0.13737 Eigenvalues --- 0.14147 0.14766 0.15644 0.15989 0.16000 Eigenvalues --- 0.16002 0.16009 0.16052 0.16117 0.16330 Eigenvalues --- 0.16564 0.16909 0.17435 0.17971 0.18653 Eigenvalues --- 0.19258 0.19528 0.19789 0.20334 0.21980 Eigenvalues --- 0.22454 0.22511 0.25409 0.26185 0.26594 Eigenvalues --- 0.26777 0.26828 0.27232 0.27661 0.27788 Eigenvalues --- 0.29458 0.31123 0.33925 0.34142 0.34246 Eigenvalues --- 0.34332 0.34378 0.34393 0.34465 0.34487 Eigenvalues --- 0.34519 0.34520 0.34575 0.34606 0.34641 Eigenvalues --- 0.34799 0.36991 0.37562 0.37806 0.38131 Eigenvalues --- 0.38576 0.40107 0.41078 0.41414 0.41535 Eigenvalues --- 0.41580 0.41759 0.41880 0.42342 0.42907 Eigenvalues --- 0.50069 0.51144 0.51199 0.51266 0.51301 Eigenvalues --- 0.51404 0.51416 0.51487 0.528301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.388 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.71869 0.28364 -0.02178 0.03589 -0.07611 DIIS coeff's: 0.05968 Cosine: 0.682 > 0.500 Length: 1.370 GDIIS step was calculated using 6 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.02102204 RMS(Int)= 0.00007562 Iteration 2 RMS(Cart)= 0.00026628 RMS(Int)= 0.00002657 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002657 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91334 -0.00043 0.00173 -0.00399 -0.00223 2.91111 R2 2.70159 0.00064 -0.00019 0.00123 0.00104 2.70263 R3 2.88918 0.00104 0.00142 0.00040 0.00187 2.89105 R4 2.06602 0.00027 0.00027 -0.00001 0.00025 2.06627 R5 2.68920 0.00002 0.00071 -0.00102 -0.00033 2.68887 R6 2.87673 -0.00014 0.00078 -0.00107 -0.00029 2.87644 R7 2.08643 0.00002 -0.00004 -0.00012 -0.00016 2.08626 R8 2.64976 -0.00032 0.00085 -0.00167 -0.00082 2.64893 R9 2.90781 -0.00045 0.00026 -0.00084 -0.00057 2.90724 R10 2.69917 0.00038 0.00063 -0.00082 -0.00020 2.69897 R11 2.07533 -0.00014 -0.00019 -0.00003 -0.00022 2.07511 R12 2.70056 -0.00019 -0.00044 0.00090 0.00042 2.70098 R13 2.68983 0.00038 -0.00020 0.00108 0.00088 2.69071 R14 2.07544 0.00007 -0.00025 0.00049 0.00023 2.07567 R15 2.07886 0.00002 0.00001 -0.00017 -0.00017 2.07869 R16 2.67009 0.00087 -0.00002 0.00221 0.00222 2.67231 R17 2.92524 -0.00098 -0.00079 -0.00107 -0.00186 2.92338 R18 2.08171 -0.00039 -0.00026 -0.00031 -0.00058 2.08113 R19 2.88410 -0.00042 0.00029 -0.00082 -0.00057 2.88353 R20 2.67099 -0.00004 0.00006 0.00006 0.00012 2.67111 R21 2.08442 0.00003 -0.00012 0.00004 -0.00009 2.08433 R22 1.84754 -0.00010 0.00007 -0.00027 -0.00020 1.84735 R23 2.62346 0.00019 0.00049 0.00025 0.00074 2.62420 R24 2.09200 -0.00005 -0.00003 -0.00041 -0.00044 2.09156 R25 1.83008 -0.00011 0.00013 -0.00011 0.00001 1.83010 R26 2.69491 -0.00037 0.00051 -0.00033 0.00019 2.69510 R27 2.88947 0.00026 0.00013 -0.00005 0.00006 2.88954 R28 2.70318 0.00045 0.00031 0.00004 0.00035 2.70353 R29 2.08187 0.00012 -0.00002 -0.00004 -0.00006 2.08181 R30 1.84083 -0.00026 0.00004 -0.00019 -0.00015 1.84067 R31 1.83474 -0.00006 0.00011 -0.00006 0.00005 1.83480 R32 2.90435 -0.00020 0.00061 -0.00030 0.00031 2.90466 R33 2.87039 -0.00026 0.00141 -0.00256 -0.00116 2.86923 R34 2.08120 0.00006 -0.00002 -0.00006 -0.00008 2.08112 R35 2.88184 0.00003 0.00093 -0.00076 0.00015 2.88199 R36 2.71519 0.00004 -0.00010 -0.00000 -0.00010 2.71509 R37 2.07219 -0.00002 -0.00012 0.00012 -0.00000 2.07219 R38 1.83989 0.00011 -0.00016 0.00067 0.00052 1.84041 R39 2.67640 0.00030 0.00037 -0.00007 0.00029 2.67669 R40 2.08987 0.00003 -0.00005 -0.00021 -0.00026 2.08960 R41 2.68070 0.00059 -0.00003 0.00112 0.00109 2.68179 R42 2.08211 0.00001 -0.00007 -0.00011 -0.00018 2.08193 R43 2.07747 0.00009 -0.00019 0.00037 0.00018 2.07765 R44 1.83977 -0.00004 0.00005 0.00008 0.00012 1.83989 R45 1.83784 -0.00007 0.00008 -0.00004 0.00004 1.83788 R46 1.83066 -0.00010 0.00017 -0.00016 0.00001 1.83066 A1 1.84197 -0.00053 0.00023 -0.00106 -0.00092 1.84105 A2 1.89902 -0.00008 0.00156 -0.00165 0.00009 1.89911 A3 1.88120 0.00009 -0.00100 0.00065 -0.00039 1.88082 A4 1.97496 0.00093 0.00086 0.00235 0.00316 1.97812 A5 1.93244 -0.00023 -0.00066 -0.00101 -0.00163 1.93081 A6 1.92964 -0.00022 -0.00098 0.00055 -0.00045 1.92919 A7 1.91520 -0.00005 0.00081 -0.00063 0.00028 1.91548 A8 1.96616 0.00026 0.00074 0.00006 0.00073 1.96689 A9 1.89014 -0.00006 -0.00019 0.00037 0.00017 1.89032 A10 1.89242 -0.00013 -0.00065 0.00061 -0.00008 1.89234 A11 1.92312 0.00009 -0.00083 0.00056 -0.00027 1.92285 A12 1.87649 -0.00011 0.00005 -0.00095 -0.00087 1.87562 A13 2.09953 -0.00106 -0.00008 -0.00297 -0.00305 2.09648 A14 1.93553 -0.00005 0.00050 0.00014 0.00077 1.93630 A15 1.99967 0.00034 0.00203 -0.00365 -0.00167 1.99800 A16 1.89189 0.00003 -0.00005 0.00028 0.00021 1.89210 A17 1.90523 -0.00021 -0.00087 0.00137 0.00043 1.90566 A18 1.88624 -0.00005 -0.00118 0.00145 0.00024 1.88648 A19 1.83983 -0.00007 -0.00067 0.00070 0.00007 1.83990 A20 1.99226 0.00022 0.00029 0.00017 0.00053 1.99280 A21 1.90961 -0.00010 0.00025 -0.00009 0.00016 1.90977 A22 1.88629 -0.00000 0.00045 0.00025 0.00071 1.88700 A23 1.88180 0.00002 0.00005 0.00056 0.00061 1.88241 A24 1.94269 0.00006 -0.00030 0.00004 -0.00026 1.94244 A25 1.94305 0.00002 -0.00057 -0.00013 -0.00070 1.94235 A26 1.89854 -0.00001 0.00014 -0.00060 -0.00045 1.89808 A27 1.78669 0.00092 0.00267 -0.00101 0.00162 1.78831 A28 2.00474 -0.00175 -0.00364 0.00051 -0.00317 2.00157 A29 1.93762 0.00053 0.00009 0.00194 0.00203 1.93966 A30 1.88657 0.00017 0.00055 -0.00152 -0.00092 1.88565 A31 1.93208 0.00005 0.00002 0.00050 0.00053 1.93261 A32 1.91196 0.00014 0.00050 -0.00052 -0.00002 1.91193 A33 1.91298 0.00005 0.00130 -0.00122 0.00016 1.91314 A34 1.91341 0.00010 0.00010 0.00002 0.00009 1.91350 A35 1.90698 -0.00004 -0.00046 0.00105 0.00058 1.90756 A36 1.92521 -0.00024 -0.00091 0.00031 -0.00063 1.92458 A37 1.86271 0.00010 0.00025 0.00086 0.00111 1.86382 A38 1.94183 0.00003 -0.00026 -0.00101 -0.00126 1.94056 A39 1.88365 0.00101 0.00043 0.00299 0.00342 1.88707 A40 1.90798 0.00005 -0.00042 0.00129 0.00091 1.90889 A41 1.88296 -0.00011 0.00032 -0.00132 -0.00101 1.88195 A42 1.89947 0.00005 0.00075 -0.00057 0.00018 1.89965 A43 1.90915 -0.00005 -0.00040 0.00055 0.00013 1.90928 A44 1.91339 0.00001 -0.00022 0.00130 0.00109 1.91448 A45 1.95029 0.00007 -0.00006 -0.00124 -0.00130 1.94899 A46 1.87699 -0.00003 -0.00027 -0.00032 -0.00059 1.87639 A47 2.00171 -0.00011 -0.00002 0.00065 0.00074 2.00245 A48 1.91318 -0.00037 0.00078 -0.00500 -0.00420 1.90898 A49 1.94538 -0.00036 -0.00178 0.00427 0.00251 1.94789 A50 1.86565 0.00026 -0.00071 0.00237 0.00165 1.86730 A51 1.88885 0.00066 0.00257 -0.00004 0.00252 1.89137 A52 1.92910 0.00004 -0.00072 0.00077 0.00006 1.92915 A53 1.92206 -0.00024 -0.00024 -0.00238 -0.00261 1.91945 A54 1.82699 -0.00007 0.00002 -0.00034 -0.00031 1.82668 A55 1.87260 -0.00013 0.00032 -0.00180 -0.00148 1.87112 A56 1.88570 -0.00010 0.00101 0.00069 0.00173 1.88743 A57 1.88897 0.00014 0.00035 -0.00069 -0.00036 1.88861 A58 1.92998 -0.00003 -0.00044 -0.00040 -0.00085 1.92914 A59 1.96924 -0.00004 0.00025 -0.00072 -0.00049 1.96875 A60 1.90074 0.00004 -0.00098 0.00137 0.00039 1.90113 A61 1.88954 -0.00001 -0.00020 -0.00027 -0.00047 1.88907 A62 1.97565 0.00029 -0.00072 -0.00011 -0.00082 1.97483 A63 1.93449 -0.00030 -0.00013 -0.00030 -0.00041 1.93408 A64 1.89043 -0.00007 0.00017 -0.00049 -0.00032 1.89011 A65 1.95733 0.00013 0.00007 0.00050 0.00058 1.95791 A66 1.88193 -0.00012 0.00037 -0.00013 0.00023 1.88216 A67 1.81485 0.00004 0.00033 0.00055 0.00088 1.81573 A68 1.85498 0.00025 0.00126 -0.00220 -0.00093 1.85404 A69 1.88054 -0.00005 0.00117 -0.00079 0.00039 1.88093 A70 1.92001 0.00009 -0.00047 0.00186 0.00140 1.92141 A71 1.88690 -0.00004 -0.00023 -0.00012 -0.00034 1.88656 A72 1.93411 -0.00004 -0.00003 -0.00031 -0.00034 1.93377 A73 1.90698 0.00002 -0.00030 0.00042 0.00014 1.90712 A74 1.93390 0.00002 -0.00015 -0.00107 -0.00121 1.93269 A75 1.88743 -0.00003 0.00054 -0.00010 0.00044 1.88787 A76 1.89215 0.00001 0.00003 0.00076 0.00079 1.89294 A77 1.88587 -0.00006 0.00073 -0.00067 0.00006 1.88592 A78 1.95151 0.00002 -0.00049 -0.00020 -0.00068 1.95082 A79 1.95238 0.00005 -0.00069 0.00008 -0.00060 1.95178 A80 1.89255 0.00001 -0.00008 0.00014 0.00007 1.89262 A81 1.87564 0.00010 -0.00013 0.00011 -0.00002 1.87562 A82 1.85790 0.00000 0.00007 -0.00051 -0.00044 1.85746 A83 1.88174 -0.00001 -0.00005 -0.00095 -0.00100 1.88074 D1 -3.10762 -0.00048 0.00287 -0.00574 -0.00289 -3.11051 D2 1.06539 -0.00046 0.00263 -0.00611 -0.00347 1.06192 D3 -1.00774 -0.00044 0.00225 -0.00521 -0.00295 -1.01069 D4 -0.98309 0.00028 0.00486 -0.00444 0.00037 -0.98273 D5 -3.09327 0.00030 0.00462 -0.00482 -0.00021 -3.09348 D6 1.11679 0.00032 0.00424 -0.00392 0.00031 1.11710 D7 1.10998 0.00002 0.00401 -0.00434 -0.00034 1.10964 D8 -1.00019 0.00004 0.00377 -0.00472 -0.00093 -1.00112 D9 -3.07332 0.00006 0.00339 -0.00381 -0.00040 -3.07372 D10 -2.99462 0.00033 0.00295 0.01642 0.01943 -2.97519 D11 1.21390 0.00025 0.00041 0.01782 0.01817 1.23206 D12 -0.96362 0.00002 0.00156 0.01609 0.01766 -0.94597 D13 0.94014 -0.00006 -0.00578 0.00490 -0.00082 0.93932 D14 3.10644 -0.00013 -0.00499 0.00405 -0.00091 3.10553 D15 -1.12784 0.00001 -0.00458 0.00288 -0.00170 -1.12954 D16 2.98153 -0.00022 -0.00396 0.00392 -0.00001 2.98153 D17 -1.13536 -0.00028 -0.00318 0.00306 -0.00010 -1.13545 D18 0.91355 -0.00015 -0.00277 0.00189 -0.00088 0.91266 D19 -1.12261 0.00000 -0.00493 0.00479 -0.00014 -1.12275 D20 1.04368 -0.00006 -0.00415 0.00393 -0.00023 1.04345 D21 3.09258 0.00008 -0.00374 0.00277 -0.00101 3.09157 D22 1.09116 -0.00006 -0.00145 0.00105 -0.00034 1.09082 D23 -3.03791 0.00014 -0.00046 0.00112 0.00069 -3.03722 D24 -0.98857 -0.00002 -0.00121 0.00065 -0.00056 -0.98913 D25 0.88491 0.00004 0.00649 0.00366 0.01018 0.89508 D26 -1.23311 0.00003 0.00642 0.00351 0.00996 -1.22315 D27 3.00061 0.00003 0.00597 0.00379 0.00979 3.01041 D28 -1.23824 0.00003 0.00545 0.00399 0.00941 -1.22883 D29 2.92693 0.00001 0.00538 0.00385 0.00919 2.93612 D30 0.87747 0.00001 0.00493 0.00412 0.00902 0.88649 D31 2.96599 0.00005 0.00673 0.00353 0.01026 2.97625 D32 0.84798 0.00004 0.00666 0.00338 0.01004 0.85802 D33 -1.20148 0.00004 0.00621 0.00366 0.00987 -1.19161 D34 2.98788 -0.00073 0.00797 -0.03088 -0.02290 2.96498 D35 0.94803 -0.00068 0.00738 -0.02866 -0.02129 0.92673 D36 -1.23303 0.00008 0.00953 -0.02998 -0.02045 -1.25348 D37 -0.94801 0.00000 0.00291 -0.00075 0.00212 -0.94589 D38 -3.06352 0.00021 0.00314 -0.00037 0.00275 -3.06078 D39 1.08741 0.00013 0.00369 0.00020 0.00388 1.09129 D40 3.11599 -0.00024 0.00057 0.00285 0.00340 3.11939 D41 1.00047 -0.00004 0.00081 0.00323 0.00403 1.00450 D42 -1.13178 -0.00011 0.00136 0.00380 0.00516 -1.12662 D43 1.12340 -0.00003 0.00242 0.00056 0.00297 1.12637 D44 -0.99212 0.00018 0.00265 0.00094 0.00360 -0.98852 D45 -3.12437 0.00010 0.00320 0.00151 0.00473 -3.11964 D46 -0.61016 -0.00017 -0.00120 -0.01089 -0.01214 -0.62229 D47 1.57216 -0.00016 0.00026 -0.01232 -0.01201 1.56015 D48 -2.68853 -0.00035 -0.00186 -0.00963 -0.01149 -2.70002 D49 -1.08687 -0.00000 -0.00116 0.00255 0.00137 -1.08549 D50 3.12174 0.00010 -0.00063 0.00193 0.00129 3.12303 D51 1.00253 0.00006 -0.00119 0.00455 0.00335 1.00588 D52 3.09304 -0.00006 0.00175 -0.00663 -0.00488 3.08816 D53 -1.10659 -0.00009 0.00229 -0.00635 -0.00405 -1.11065 D54 1.01483 -0.00004 0.00189 -0.00718 -0.00530 1.00953 D55 3.03758 0.00108 0.00360 -0.00250 0.00107 3.03866 D56 -1.12270 -0.00037 0.00103 -0.00314 -0.00214 -1.12484 D57 0.97138 -0.00006 0.00198 -0.00443 -0.00242 0.96895 D58 2.90949 0.00035 0.00244 0.00689 0.00934 2.91883 D59 -1.28293 0.00070 0.00504 0.00627 0.01131 -1.27162 D60 0.81818 0.00036 0.00327 0.00735 0.01063 0.82881 D61 0.92742 0.00008 0.00085 0.00884 0.00969 0.93711 D62 3.01818 0.00043 0.00344 0.00822 0.01167 3.02985 D63 -1.16390 0.00009 0.00168 0.00930 0.01099 -1.15291 D64 -1.17926 -0.00016 0.00015 0.00946 0.00961 -1.16965 D65 0.91150 0.00018 0.00274 0.00884 0.01159 0.92309 D66 3.01261 -0.00015 0.00097 0.00993 0.01091 3.02352 D67 0.97862 0.00009 0.00077 -0.00302 -0.00224 0.97638 D68 3.03686 -0.00005 0.00068 -0.00354 -0.00285 3.03401 D69 -1.10218 0.00000 0.00021 -0.00388 -0.00367 -1.10586 D70 3.08700 0.00009 0.00115 -0.00358 -0.00243 3.08458 D71 -1.13794 -0.00005 0.00106 -0.00410 -0.00304 -1.14098 D72 1.00620 0.00000 0.00058 -0.00445 -0.00386 1.00234 D73 -1.08452 0.00006 0.00046 -0.00410 -0.00364 -1.08816 D74 0.97372 -0.00009 0.00037 -0.00462 -0.00426 0.96946 D75 3.11786 -0.00003 -0.00011 -0.00497 -0.00508 3.11278 D76 -0.75008 -0.00008 -0.00183 -0.00339 -0.00519 -0.75528 D77 -2.85821 -0.00005 -0.00292 -0.00209 -0.00504 -2.86325 D78 1.36123 -0.00004 -0.00250 -0.00272 -0.00522 1.35601 D79 -1.03866 -0.00002 -0.00128 0.00171 0.00044 -1.03822 D80 -3.11250 0.00002 -0.00074 0.00062 -0.00014 -3.11264 D81 1.04866 0.00000 -0.00017 -0.00058 -0.00075 1.04791 D82 1.17639 -0.00004 -0.00273 -0.00427 -0.00699 1.16940 D83 -2.96924 -0.00007 -0.00162 -0.00514 -0.00676 -2.97600 D84 -0.90224 -0.00001 -0.00190 -0.00613 -0.00803 -0.91027 D85 -0.89499 -0.00009 0.00045 -0.01101 -0.01057 -0.90556 D86 -3.11173 -0.00026 0.00101 -0.01135 -0.01035 -3.12209 D87 1.19096 -0.00011 0.00058 -0.01158 -0.01101 1.17995 D88 -3.02002 0.00017 0.00051 -0.01317 -0.01265 -3.03267 D89 1.04642 0.00000 0.00107 -0.01351 -0.01243 1.03399 D90 -0.93407 0.00015 0.00064 -0.01374 -0.01309 -0.94715 D91 1.15706 0.00003 -0.00038 -0.01070 -0.01107 1.14599 D92 -1.05968 -0.00014 0.00017 -0.01103 -0.01085 -1.07053 D93 -3.04017 0.00001 -0.00025 -0.01126 -0.01151 -3.05168 D94 -2.80332 0.00011 -0.01364 0.02616 0.01250 -2.79082 D95 -0.69823 -0.00014 -0.01209 0.02257 0.01049 -0.68774 D96 1.41224 0.00017 -0.01152 0.02205 0.01055 1.42280 D97 -1.00526 0.00008 0.00233 0.00353 0.00584 -0.99942 D98 -3.11547 0.00011 0.00191 0.00328 0.00518 -3.11029 D99 1.05381 0.00006 0.00251 0.00354 0.00604 1.05985 D100 -3.09285 0.00000 0.00106 0.00437 0.00543 -3.08743 D101 1.08012 0.00003 0.00064 0.00412 0.00477 1.08489 D102 -1.03378 -0.00002 0.00124 0.00438 0.00562 -1.02816 D103 1.09182 0.00002 0.00183 0.00423 0.00606 1.09789 D104 -1.01839 0.00004 0.00141 0.00399 0.00541 -1.01298 D105 -3.13229 -0.00001 0.00201 0.00425 0.00626 -3.12603 D106 1.26988 0.00003 -0.00047 -0.01066 -0.01114 1.25874 D107 -0.84916 0.00002 -0.00023 -0.01080 -0.01103 -0.86020 D108 -2.89688 0.00003 -0.00056 -0.01101 -0.01157 -2.90846 D109 -2.92760 -0.00003 0.00118 -0.01071 -0.00952 -2.93712 D110 1.23655 -0.00004 0.00142 -0.01085 -0.00942 1.22713 D111 -0.81118 -0.00002 0.00109 -0.01106 -0.00996 -0.82113 D112 -0.82268 -0.00002 -0.00003 -0.00962 -0.00966 -0.83233 D113 -2.94172 -0.00003 0.00021 -0.00976 -0.00956 -2.95127 D114 1.29374 -0.00001 -0.00012 -0.00998 -0.01009 1.28365 D115 0.92782 -0.00001 -0.00202 0.00516 0.00314 0.93096 D116 3.02918 0.00005 -0.00187 0.00676 0.00490 3.03408 D117 -1.11827 0.00006 -0.00226 0.00551 0.00326 -1.11501 D118 3.13248 -0.00006 -0.00268 0.00507 0.00239 3.13487 D119 -1.04934 -0.00001 -0.00253 0.00668 0.00414 -1.04520 D120 1.08640 0.00001 -0.00292 0.00542 0.00250 1.08890 D121 -1.16301 -0.00002 -0.00204 0.00593 0.00389 -1.15911 D122 0.93835 0.00004 -0.00189 0.00753 0.00565 0.94400 D123 3.07409 0.00005 -0.00227 0.00628 0.00400 3.07810 D124 1.12134 0.00010 -0.00213 0.00142 -0.00071 1.12063 D125 -1.10545 -0.00016 -0.00115 0.00141 0.00026 -1.10519 D126 -3.13404 -0.00010 -0.00180 0.00101 -0.00079 -3.13483 D127 2.79584 0.00001 0.00769 -0.00741 0.00029 2.79613 D128 0.71812 0.00004 0.00656 -0.00743 -0.00088 0.71725 D129 -1.40185 0.00002 0.00702 -0.00703 -0.00001 -1.40186 D130 -3.12899 0.00003 -0.00128 0.00499 0.00371 -3.12528 D131 -1.04708 0.00003 -0.00120 0.00574 0.00455 -1.04253 D132 1.07951 0.00009 -0.00210 0.00583 0.00372 1.08322 Item Value Threshold Converged? Maximum Force 0.001750 0.002500 YES RMS Force 0.000279 0.001667 YES Maximum Displacement 0.097127 0.010000 NO RMS Displacement 0.021063 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540495 0.000000 3 O 1.430172 2.365355 0.000000 4 C 1.529876 2.496699 2.473755 0.000000 5 O 2.424678 1.422890 3.627360 2.839372 0.000000 6 C 2.549397 1.522148 2.878147 3.873216 2.389666 7 C 2.454034 3.701451 1.401755 3.133217 4.850676 8 C 2.527805 2.890559 3.810135 1.538444 2.412069 9 O 2.488171 3.802683 3.033275 1.428235 4.164187 10 C 2.907142 2.394471 4.174689 2.504245 1.429299 11 O 2.853709 2.405345 3.313031 4.256399 2.896425 12 O 3.560728 4.484045 2.195502 4.372365 5.798527 13 C 3.010880 4.328215 2.483766 3.798634 5.261368 14 O 3.763059 4.162427 4.874433 2.413760 3.653051 15 O 4.150601 3.578297 5.489034 3.722590 2.277415 16 C 4.804053 5.863892 3.525626 5.433802 7.134159 17 C 4.484189 5.819814 3.775500 5.090781 6.782773 18 O 2.948810 4.375789 3.076324 3.361367 4.957886 19 C 5.218042 6.372969 4.156646 5.962547 7.530251 20 C 5.939602 6.769368 4.548876 6.641891 8.130210 21 O 5.383141 6.680967 4.907078 6.026363 7.488541 22 O 6.544760 7.755676 5.499325 7.149310 8.893576 23 O 6.150710 6.874033 4.753795 6.653685 8.244077 24 H 1.093425 2.143936 2.083932 2.170171 2.679943 25 H 2.158792 1.104003 2.571385 2.744517 2.080097 26 H 2.146491 2.747215 2.665639 1.098101 3.236776 27 H 2.853203 2.136167 2.608635 4.230216 3.320127 28 H 3.476712 2.133920 3.892581 4.624451 2.542346 29 H 2.850483 4.206683 2.071461 2.961201 5.231617 30 H 2.784589 3.270462 4.151489 2.169054 2.643359 31 H 2.509650 3.958727 3.051071 1.965713 4.324895 32 H 3.287927 2.634606 4.307730 2.768648 2.071165 33 H 3.764204 3.239772 4.021776 5.203616 3.724579 34 H 3.124555 4.154240 2.634728 4.256687 5.103632 35 H 3.863146 4.584193 4.822084 2.395528 4.297626 36 H 4.639807 3.760305 5.904386 4.409640 2.428350 37 H 5.015401 6.201258 3.843595 5.334547 7.401244 38 H 4.767895 6.217675 4.132353 5.047420 7.119823 39 H 3.880121 5.251661 3.991902 4.276303 5.753960 40 H 5.363874 6.336033 4.300842 6.345366 7.515044 41 H 5.958966 6.603001 4.565003 6.876139 7.990064 42 H 6.858808 7.773748 5.508677 7.517768 9.109682 43 H 5.463857 6.611339 4.980510 6.319753 7.431794 44 H 6.842773 8.104243 5.943119 7.441217 9.150417 45 H 6.984459 7.594628 5.572495 7.535362 8.987567 6 7 8 9 10 6 C 0.000000 7 C 4.120711 0.000000 8 C 4.296467 4.574181 0.000000 9 O 5.028626 3.035039 2.418856 0.000000 10 C 3.705153 5.272527 1.525896 3.756714 0.000000 11 O 1.423862 4.243110 4.574949 5.178690 4.237898 12 O 4.577770 1.414123 5.837685 4.369925 6.353530 13 C 4.524887 1.546988 4.981286 3.477642 5.797664 14 O 5.630561 5.483062 1.413491 2.798081 2.412627 15 O 4.655976 6.546883 2.379917 4.795527 1.388666 16 C 5.964157 2.391927 6.923675 5.108691 7.608549 17 C 5.961002 2.510148 6.322564 4.474245 7.253778 18 O 4.844451 2.463698 4.248662 2.809162 5.287871 19 C 6.323510 2.923938 7.330089 5.509475 8.102755 20 C 6.694669 3.687241 8.149443 6.459110 8.676704 21 O 6.693750 3.790730 7.059689 5.364800 8.018957 22 O 7.739937 4.197005 8.520527 6.515522 9.394085 23 O 6.972834 4.095567 8.178862 6.537386 8.646617 24 H 2.745388 2.722123 2.811765 2.770272 3.311542 25 H 2.131768 3.950264 3.267410 4.086924 2.645118 26 H 4.171661 3.405674 2.149794 2.019811 2.754120 27 H 1.098398 3.773035 4.961261 5.277600 4.499717 28 H 1.099996 5.185151 4.798212 5.892503 3.875912 29 H 4.918991 1.101289 4.453215 2.488649 5.362205 30 H 4.449367 4.780336 1.102979 2.706317 2.125370 31 H 4.983749 2.840386 2.820238 0.977574 4.147593 32 H 3.989330 5.467233 2.165995 4.065242 1.106806 33 H 1.948079 4.872417 5.533923 6.101880 5.114321 34 H 3.988255 2.145387 5.309762 4.240744 5.890346 35 H 6.037663 5.186968 1.908834 2.252183 3.212628 36 H 4.643739 7.075770 3.219355 5.599662 1.915419 37 H 6.546559 2.620578 6.840967 4.792272 7.674621 38 H 6.593278 2.784181 6.290432 4.167806 7.383654 39 H 5.600569 3.260866 5.032383 3.611545 6.102428 40 H 6.023249 3.311801 7.652775 6.095089 8.265575 41 H 6.289118 3.925559 8.329190 6.880743 8.698764 42 H 7.684135 4.503885 9.024462 7.188702 9.641529 43 H 6.408100 4.025791 7.309461 5.852849 8.121773 44 H 8.073181 4.634548 8.721471 6.729972 9.657307 45 H 7.590170 5.001243 9.047879 7.479634 9.434204 11 12 13 14 15 11 O 0.000000 12 O 4.816877 0.000000 13 C 4.134372 2.397468 0.000000 14 O 5.985643 6.744571 5.977091 0.000000 15 O 4.998124 7.672828 6.902727 2.856668 0.000000 16 C 6.068342 1.426188 2.897836 7.710254 8.913949 17 C 5.540680 2.793377 1.529078 7.170472 8.358649 18 O 4.314160 3.666137 1.430645 5.158591 6.224598 19 C 6.073381 2.400372 2.549021 8.202687 9.307393 20 C 6.937925 2.385939 4.305748 8.938405 10.019724 21 O 5.990138 4.124950 2.442070 7.936686 8.984290 22 O 7.461831 3.646894 3.787395 9.285268 10.590124 23 O 7.473870 2.884964 5.096293 8.826397 10.027432 24 H 2.468643 3.897196 2.664291 4.121078 4.324831 25 H 3.334168 4.549193 4.900116 4.301688 3.905168 26 H 4.857434 4.428510 4.422172 2.622305 4.047371 27 H 2.090396 3.905312 4.356744 6.236101 5.582776 28 H 2.091569 5.580832 5.622985 6.072645 4.621238 29 H 5.126857 2.077284 2.178525 5.105493 6.633802 30 H 4.380088 6.113971 4.836390 2.083602 2.565466 31 H 4.869530 4.240591 2.840682 3.419181 5.106445 32 H 4.823575 6.415379 6.252709 2.657352 2.070855 33 H 0.968445 5.238108 4.684587 6.943830 5.799840 34 H 3.405020 2.662604 1.101646 6.469745 6.945191 35 H 6.314785 6.477613 5.639331 0.974042 3.772293 36 H 5.095567 8.098719 7.486784 3.730442 0.970932 37 H 6.710650 2.085314 3.244725 7.444597 8.979246 38 H 6.276328 3.222660 2.143180 6.943220 8.485626 39 H 4.888691 4.303794 1.942681 5.887838 6.933823 40 H 5.683432 2.636649 2.824911 8.661672 9.443741 41 H 6.511428 2.535660 4.456261 9.247705 10.020547 42 H 7.816152 3.315968 4.884341 9.777840 10.969669 43 H 5.595462 4.230517 2.629393 8.312904 9.063746 44 H 7.633347 4.303664 3.910406 9.494487 10.782093 45 H 8.133547 3.724476 5.970476 9.703864 10.817956 16 17 18 19 20 16 C 0.000000 17 C 2.473725 0.000000 18 O 4.163619 2.400725 0.000000 19 C 1.537081 1.525082 3.774765 0.000000 20 C 1.518331 3.852379 5.637085 2.544952 0.000000 21 O 3.773814 1.436762 2.825672 2.458569 4.995641 22 O 2.421680 2.422017 4.814000 1.416445 2.968519 23 O 2.379689 4.847879 6.319658 3.755419 1.419141 24 H 5.022592 4.176524 2.335478 5.107794 6.258930 25 H 5.939464 6.306592 5.088820 6.692516 6.691171 26 H 5.499124 5.619856 4.225545 6.286524 6.551414 27 H 5.287559 5.660873 4.986727 5.768510 5.836683 28 H 6.979839 7.057199 5.891141 7.381645 7.610216 29 H 2.644074 2.803277 2.673014 3.326993 3.976873 30 H 7.144298 6.167637 3.887165 7.320028 8.456497 31 H 4.903345 3.832150 1.917090 5.035922 6.344083 32 H 7.685027 7.668475 5.908562 8.374328 8.632386 33 H 6.436958 5.973051 5.007979 6.359725 7.167459 34 H 3.336701 2.175623 2.082605 2.857203 4.530246 35 H 7.299424 6.688636 4.767828 7.761496 8.578717 36 H 9.404205 8.979753 6.925876 9.839926 10.420151 37 H 1.101281 2.717454 4.255611 2.161844 2.136506 38 H 2.727418 1.096556 2.584167 2.133772 4.148304 39 H 4.571440 2.378234 0.973902 3.867537 6.035745 40 H 2.154293 2.159097 4.141252 1.105770 2.764016 41 H 2.139691 4.186735 5.866682 2.857864 1.101708 42 H 2.132808 4.100673 6.176261 2.666041 1.099443 43 H 4.020684 1.962630 3.171770 2.644037 5.102377 44 H 3.227082 2.425751 4.750357 1.931644 3.909137 45 H 3.222011 5.683445 7.236001 4.468237 1.947067 21 22 23 24 25 21 O 0.000000 22 O 2.891816 0.000000 23 O 6.130351 4.156251 0.000000 24 H 4.817508 6.420692 6.688854 0.000000 25 H 7.325010 8.046377 6.573544 3.048422 0.000000 26 H 6.713691 7.444100 6.331926 3.061634 2.534356 27 H 6.510640 7.170137 6.088338 3.203227 2.362030 28 H 7.763575 8.796785 7.810421 3.702857 2.487627 29 H 4.123849 4.367658 4.156048 3.235602 4.329523 30 H 6.694067 8.493356 8.658106 2.620490 3.930720 31 H 4.555220 6.037673 6.633056 2.405286 4.458595 32 H 8.580676 9.654974 8.426262 3.967350 2.400258 33 H 6.324693 7.722953 7.780158 3.379000 4.051982 34 H 2.724768 4.172855 5.434514 2.628643 4.830308 35 H 7.453873 8.748238 8.481150 4.179716 4.740758 36 H 9.623896 11.164812 10.399100 4.860877 3.989819 37 H 4.054879 2.656307 2.515634 5.305816 6.212962 38 H 2.007687 2.609542 4.943310 4.561113 6.627764 39 H 2.286186 4.720819 6.856230 3.149379 6.019281 40 H 2.736603 2.082810 4.101876 5.178708 6.710310 41 H 5.212766 3.473343 2.094672 6.234198 6.556695 42 H 5.057746 2.529729 2.093571 7.088935 7.746222 43 H 0.973630 3.219314 6.330612 4.828438 7.308385 44 H 2.384489 0.972566 5.115994 6.571046 8.506045 45 H 6.902358 4.735512 0.968746 7.536290 7.239327 26 27 28 29 30 26 H 0.000000 27 H 4.368269 0.000000 28 H 4.824175 1.786982 0.000000 29 H 3.102796 4.648193 5.944454 0.000000 30 H 3.062827 5.217404 4.988054 4.757428 0.000000 31 H 2.803516 5.256239 5.919427 2.479686 2.736169 32 H 2.559848 4.609615 4.068873 5.479426 3.052522 33 H 5.761959 2.351666 2.316752 5.839103 5.318570 34 H 4.910621 3.803349 5.058518 3.060116 5.093799 35 H 2.645703 6.544072 6.614808 4.656637 2.402191 36 H 4.623412 5.586246 4.380189 7.250554 3.449230 37 H 5.324942 5.953604 7.569927 2.390475 7.118193 38 H 5.516821 6.336244 7.691896 2.628371 6.188141 39 H 5.167900 5.753324 6.633832 3.455447 4.529496 40 H 6.708978 5.414963 7.033963 3.989718 7.595449 41 H 6.827058 5.356556 7.142431 4.471822 8.602361 42 H 7.476142 6.847198 8.621100 4.709118 9.273328 43 H 7.031385 6.207578 7.439505 4.580944 6.906387 44 H 7.856415 7.598699 9.142211 4.815390 8.575147 45 H 7.169265 6.638242 8.362554 5.113740 9.549572 31 32 33 34 35 31 H 0.000000 32 H 4.646837 0.000000 33 H 5.756534 5.659762 0.000000 34 H 3.605360 6.398072 3.799955 0.000000 35 H 2.907342 3.449255 7.283205 6.273247 0.000000 36 H 5.917912 2.304522 5.796836 7.425048 4.667120 37 H 4.682097 7.704478 7.191468 3.959217 6.927170 38 H 3.595163 7.753100 6.812513 3.064962 6.337234 39 H 2.663528 6.791267 5.487724 2.446191 5.451403 40 H 5.582420 8.571238 5.811434 2.688809 8.321801 41 H 6.722669 8.677598 6.606930 4.409325 8.986671 42 H 7.005816 9.637018 8.013448 5.143259 9.349136 43 H 5.033305 8.714163 5.797351 2.497258 7.926563 44 H 6.137513 10.016443 7.882064 4.263615 8.935148 45 H 7.587339 9.166060 8.362204 6.220436 9.387816 36 37 38 39 40 36 H 0.000000 37 H 9.541020 0.000000 38 H 9.181245 2.508829 0.000000 39 H 7.651966 4.669585 2.563154 0.000000 40 H 9.896579 3.063810 3.051022 4.213312 0.000000 41 H 10.339652 3.037218 4.721960 6.268956 2.632836 42 H 11.407834 2.534513 4.319340 6.432278 2.940609 43 H 9.632126 4.528761 2.819547 2.681320 2.506944 44 H 11.390590 3.427998 2.620720 4.461787 2.440072 45 H 11.139403 3.427449 5.825634 7.754280 4.684327 41 42 43 44 45 41 H 0.000000 42 H 1.785716 0.000000 43 H 5.112358 5.200971 0.000000 44 H 4.321427 3.477226 2.746093 0.000000 45 H 2.335538 2.349359 7.040490 5.704987 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 1.392832 0.270432 0.080719 2 6 0 2.341029 1.432840 0.431228 3 8 0 0.133654 0.880710 -0.214953 4 6 0 1.980897 -0.507591 -1.098001 5 8 0 3.642548 0.926284 0.703375 6 6 0 1.872035 2.228942 1.640857 7 6 0 -1.010460 0.088028 -0.381016 8 6 0 3.425379 -0.946203 -0.801520 9 8 0 1.216634 -1.646821 -1.495381 10 6 0 4.258890 0.269289 -0.406298 11 8 0 1.603455 1.338204 2.718740 12 8 0 -2.046483 1.050048 -0.411312 13 6 0 -1.295865 -0.886802 0.785784 14 8 0 3.977240 -1.567624 -1.944867 15 8 0 5.521400 -0.147835 -0.005712 16 6 0 -3.339417 0.525453 -0.706493 17 6 0 -2.709652 -1.451044 0.641162 18 8 0 -0.373093 -1.980016 0.796592 19 6 0 -3.771396 -0.370446 0.465419 20 6 0 -4.284050 1.692057 -0.934598 21 8 0 -3.017061 -2.342260 1.725376 22 8 0 -5.036558 -0.947575 0.195970 23 8 0 -3.959491 2.286930 -2.181493 24 1 0 1.312193 -0.371638 0.962094 25 1 0 2.373896 2.124810 -0.428377 26 1 0 1.998348 0.152709 -1.975227 27 1 0 0.972351 2.789438 1.352950 28 1 0 2.665766 2.944261 1.902202 29 1 0 -0.971134 -0.472476 -1.328184 30 1 0 3.428338 -1.629667 0.064177 31 1 0 0.832688 -2.050615 -0.692146 32 1 0 4.312657 0.976804 -1.255739 33 1 0 1.355235 1.875166 3.485517 34 1 0 -1.204437 -0.307879 1.718583 35 1 0 3.268830 -2.148424 -2.275903 36 1 0 6.013937 0.644623 0.262853 37 1 0 -3.310097 -0.079214 -1.626459 38 1 0 -2.734517 -2.094005 -0.246767 39 1 0 -0.793660 -2.686035 1.319225 40 1 0 -3.811860 0.253193 1.377650 41 1 0 -4.168705 2.402507 -0.100502 42 1 0 -5.312986 1.304885 -0.921859 43 1 0 -3.014320 -1.816985 2.545153 44 1 0 -5.116336 -1.720623 0.780706 45 1 0 -4.555469 3.039059 -2.314085 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4364905 0.1324176 0.1276038 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2302.8282919087 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) = -1297.86328887 A.U. after 9 cycles Convg = 0.9522D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000872035 RMS 0.000129598 Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 9.21D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00229 0.00284 0.00362 0.00511 0.00532 Eigenvalues --- 0.00616 0.00675 0.00897 0.01295 0.01329 Eigenvalues --- 0.01344 0.01345 0.01359 0.01372 0.01380 Eigenvalues --- 0.01390 0.01424 0.02292 0.02756 0.02915 Eigenvalues --- 0.03000 0.03334 0.04299 0.04386 0.04524 Eigenvalues --- 0.04664 0.04733 0.04765 0.04881 0.04934 Eigenvalues --- 0.05168 0.05222 0.05254 0.05327 0.05559 Eigenvalues --- 0.05654 0.05806 0.05968 0.06055 0.06072 Eigenvalues --- 0.06084 0.06299 0.06421 0.06598 0.06824 Eigenvalues --- 0.06984 0.07259 0.07370 0.07750 0.07940 Eigenvalues --- 0.09198 0.09452 0.10951 0.11028 0.11332 Eigenvalues --- 0.12085 0.12414 0.12611 0.13665 0.13760 Eigenvalues --- 0.14199 0.14742 0.15878 0.15997 0.16000 Eigenvalues --- 0.16004 0.16045 0.16066 0.16123 0.16341 Eigenvalues --- 0.16890 0.17071 0.17452 0.18252 0.18676 Eigenvalues --- 0.19296 0.19518 0.20036 0.20752 0.22005 Eigenvalues --- 0.22427 0.22942 0.25926 0.26169 0.26609 Eigenvalues --- 0.26748 0.26825 0.27493 0.27649 0.27924 Eigenvalues --- 0.29244 0.30619 0.34022 0.34155 0.34244 Eigenvalues --- 0.34331 0.34386 0.34423 0.34465 0.34495 Eigenvalues --- 0.34517 0.34537 0.34583 0.34606 0.34653 Eigenvalues --- 0.34734 0.36899 0.37771 0.37787 0.38136 Eigenvalues --- 0.38566 0.40435 0.41071 0.41466 0.41513 Eigenvalues --- 0.41663 0.41759 0.41844 0.42120 0.42378 Eigenvalues --- 0.50949 0.51151 0.51189 0.51267 0.51292 Eigenvalues --- 0.51410 0.51416 0.51426 0.571231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.14554 -0.09432 -0.05253 0.02460 -0.00843 DIIS coeff's: -0.02554 0.04732 -0.03707 0.00043 Cosine: 0.748 > 0.500 Length: 1.396 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.01969734 RMS(Int)= 0.00007606 Iteration 2 RMS(Cart)= 0.00026201 RMS(Int)= 0.00001704 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001704 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91111 0.00012 -0.00056 -0.00006 -0.00064 2.91048 R2 2.70263 0.00022 0.00036 0.00012 0.00048 2.70311 R3 2.89105 0.00035 0.00011 0.00057 0.00066 2.89171 R4 2.06627 -0.00011 -0.00009 -0.00023 -0.00032 2.06596 R5 2.68887 0.00012 -0.00027 0.00053 0.00027 2.68914 R6 2.87644 -0.00017 -0.00015 -0.00032 -0.00047 2.87597 R7 2.08626 0.00016 0.00003 0.00031 0.00034 2.08660 R8 2.64893 0.00049 -0.00028 0.00052 0.00024 2.64918 R9 2.90724 -0.00033 -0.00009 -0.00119 -0.00128 2.90596 R10 2.69897 0.00007 -0.00018 -0.00022 -0.00041 2.69856 R11 2.07511 -0.00011 0.00007 -0.00038 -0.00032 2.07479 R12 2.70098 -0.00035 0.00023 -0.00016 0.00010 2.70109 R13 2.69071 0.00020 0.00005 0.00078 0.00084 2.69154 R14 2.07567 -0.00005 0.00007 -0.00017 -0.00010 2.07557 R15 2.07869 0.00007 0.00000 0.00006 0.00006 2.07875 R16 2.67231 0.00018 0.00015 0.00150 0.00163 2.67394 R17 2.92338 0.00012 0.00031 -0.00029 0.00001 2.92340 R18 2.08113 -0.00009 0.00003 -0.00018 -0.00015 2.08098 R19 2.88353 -0.00028 -0.00008 -0.00047 -0.00052 2.88300 R20 2.67111 0.00006 -0.00013 0.00022 0.00009 2.67120 R21 2.08433 0.00002 0.00003 -0.00008 -0.00005 2.08428 R22 1.84735 -0.00017 0.00006 -0.00028 -0.00021 1.84713 R23 2.62420 0.00013 -0.00022 0.00084 0.00062 2.62482 R24 2.09156 0.00005 0.00002 -0.00015 -0.00013 2.09143 R25 1.83010 -0.00012 -0.00004 -0.00010 -0.00014 1.82995 R26 2.69510 -0.00024 -0.00005 -0.00055 -0.00060 2.69450 R27 2.88954 -0.00001 -0.00014 0.00077 0.00063 2.89017 R28 2.70353 0.00036 0.00017 0.00063 0.00080 2.70433 R29 2.08181 0.00009 -0.00002 0.00007 0.00005 2.08186 R30 1.84067 -0.00018 0.00001 -0.00023 -0.00022 1.84045 R31 1.83480 -0.00008 -0.00003 -0.00002 -0.00005 1.83474 R32 2.90466 -0.00033 0.00000 -0.00074 -0.00073 2.90394 R33 2.86923 0.00001 -0.00035 -0.00010 -0.00045 2.86878 R34 2.08112 0.00012 0.00000 0.00020 0.00020 2.08132 R35 2.88199 -0.00020 -0.00026 -0.00043 -0.00068 2.88130 R36 2.71509 0.00008 0.00009 0.00002 0.00011 2.71520 R37 2.07219 0.00001 0.00006 0.00004 0.00010 2.07230 R38 1.84041 0.00002 0.00013 0.00030 0.00043 1.84084 R39 2.67669 0.00016 -0.00014 0.00039 0.00025 2.67694 R40 2.08960 0.00012 0.00001 0.00011 0.00013 2.08973 R41 2.68179 0.00024 -0.00001 0.00086 0.00086 2.68264 R42 2.08193 0.00007 0.00002 0.00002 0.00004 2.08196 R43 2.07765 0.00005 0.00008 0.00015 0.00023 2.07788 R44 1.83989 -0.00006 -0.00000 0.00004 0.00004 1.83993 R45 1.83788 -0.00008 0.00001 -0.00002 -0.00001 1.83787 R46 1.83066 -0.00010 -0.00005 -0.00006 -0.00011 1.83056 A1 1.84105 0.00003 -0.00032 0.00310 0.00283 1.84388 A2 1.89911 0.00008 -0.00076 0.00099 0.00013 1.89924 A3 1.88082 -0.00008 -0.00026 -0.00065 -0.00090 1.87992 A4 1.97812 -0.00003 0.00075 -0.00162 -0.00084 1.97727 A5 1.93081 0.00003 0.00004 -0.00027 -0.00025 1.93056 A6 1.92919 -0.00003 0.00046 -0.00128 -0.00081 1.92838 A7 1.91548 -0.00015 -0.00040 -0.00124 -0.00169 1.91379 A8 1.96689 0.00017 -0.00021 0.00174 0.00157 1.96845 A9 1.89032 0.00005 0.00005 0.00115 0.00121 1.89153 A10 1.89234 -0.00001 0.00030 -0.00014 0.00018 1.89253 A11 1.92285 0.00005 0.00033 -0.00053 -0.00021 1.92265 A12 1.87562 -0.00012 -0.00004 -0.00100 -0.00106 1.87455 A13 2.09648 0.00087 0.00044 0.00023 0.00067 2.09714 A14 1.93630 -0.00028 -0.00034 -0.00112 -0.00155 1.93475 A15 1.99800 0.00036 0.00037 0.00039 0.00079 1.99879 A16 1.89210 0.00012 -0.00011 0.00156 0.00145 1.89355 A17 1.90566 0.00002 0.00008 0.00202 0.00214 1.90780 A18 1.88648 0.00001 0.00001 -0.00065 -0.00063 1.88585 A19 1.83990 -0.00024 0.00001 -0.00232 -0.00233 1.83757 A20 1.99280 0.00005 -0.00015 0.00044 0.00025 1.99304 A21 1.90977 -0.00020 -0.00006 -0.00059 -0.00065 1.90913 A22 1.88700 -0.00008 -0.00018 -0.00019 -0.00037 1.88662 A23 1.88241 0.00001 -0.00003 0.00045 0.00042 1.88283 A24 1.94244 0.00009 0.00006 -0.00035 -0.00029 1.94215 A25 1.94235 0.00013 0.00020 0.00027 0.00047 1.94282 A26 1.89808 0.00004 0.00001 0.00042 0.00042 1.89850 A27 1.78831 -0.00005 -0.00032 0.00006 -0.00021 1.78810 A28 2.00157 0.00034 0.00078 0.00175 0.00255 2.00411 A29 1.93966 -0.00015 0.00036 -0.00084 -0.00050 1.93915 A30 1.88565 -0.00013 -0.00098 -0.00004 -0.00106 1.88459 A31 1.93261 0.00000 0.00015 -0.00067 -0.00054 1.93208 A32 1.91193 -0.00002 -0.00003 -0.00028 -0.00032 1.91161 A33 1.91314 0.00031 -0.00044 0.00090 0.00041 1.91354 A34 1.91350 -0.00008 -0.00008 -0.00038 -0.00044 1.91306 A35 1.90756 -0.00009 0.00016 -0.00017 -0.00001 1.90756 A36 1.92458 -0.00024 0.00022 -0.00173 -0.00149 1.92309 A37 1.86382 -0.00005 0.00001 0.00097 0.00098 1.86480 A38 1.94056 0.00017 0.00013 0.00046 0.00059 1.94116 A39 1.88707 -0.00023 0.00069 -0.00167 -0.00098 1.88609 A40 1.90889 0.00001 -0.00001 0.00062 0.00059 1.90949 A41 1.88195 -0.00003 -0.00020 -0.00040 -0.00059 1.88136 A42 1.89965 0.00007 -0.00025 0.00042 0.00017 1.89982 A43 1.90928 -0.00012 0.00016 -0.00074 -0.00057 1.90871 A44 1.91448 -0.00009 0.00008 -0.00031 -0.00024 1.91424 A45 1.94899 0.00017 0.00022 0.00044 0.00066 1.94964 A46 1.87639 0.00000 0.00008 -0.00046 -0.00038 1.87601 A47 2.00245 0.00004 -0.00017 0.00116 0.00090 2.00335 A48 1.90898 -0.00000 -0.00118 -0.00089 -0.00211 1.90687 A49 1.94789 0.00020 0.00150 0.00184 0.00334 1.95124 A50 1.86730 -0.00007 0.00014 0.00007 0.00022 1.86752 A51 1.89137 -0.00022 -0.00042 -0.00177 -0.00215 1.88922 A52 1.92915 0.00002 0.00029 0.00057 0.00085 1.93000 A53 1.91945 0.00008 -0.00031 0.00023 -0.00010 1.91935 A54 1.82668 0.00001 -0.00024 -0.00014 -0.00038 1.82630 A55 1.87112 0.00008 -0.00005 -0.00024 -0.00029 1.87083 A56 1.88743 0.00005 -0.00023 0.00033 0.00009 1.88752 A57 1.88861 0.00004 0.00006 0.00033 0.00039 1.88901 A58 1.92914 0.00002 0.00006 0.00048 0.00054 1.92967 A59 1.96875 -0.00014 0.00000 -0.00096 -0.00095 1.96780 A60 1.90113 -0.00005 0.00011 -0.00036 -0.00025 1.90088 A61 1.88907 0.00007 0.00001 0.00021 0.00022 1.88929 A62 1.97483 -0.00001 0.00011 0.00125 0.00131 1.97615 A63 1.93408 0.00001 0.00007 -0.00093 -0.00085 1.93324 A64 1.89011 0.00000 -0.00018 0.00022 0.00005 1.89017 A65 1.95791 0.00002 0.00035 -0.00018 0.00018 1.95808 A66 1.88216 0.00004 -0.00014 -0.00000 -0.00013 1.88204 A67 1.81573 -0.00006 -0.00027 -0.00046 -0.00073 1.81500 A68 1.85404 0.00012 -0.00017 -0.00032 -0.00049 1.85355 A69 1.88093 0.00009 -0.00062 0.00005 -0.00057 1.88036 A70 1.92141 -0.00015 0.00036 -0.00070 -0.00033 1.92107 A71 1.88656 -0.00004 -0.00011 0.00005 -0.00007 1.88649 A72 1.93377 0.00001 0.00002 -0.00021 -0.00019 1.93358 A73 1.90712 -0.00005 0.00019 0.00012 0.00029 1.90742 A74 1.93269 0.00013 0.00015 0.00068 0.00083 1.93352 A75 1.88787 -0.00011 -0.00015 0.00006 -0.00009 1.88778 A76 1.89294 0.00002 -0.00005 0.00069 0.00064 1.89358 A77 1.88592 -0.00010 -0.00023 -0.00052 -0.00075 1.88517 A78 1.95082 0.00009 0.00021 0.00013 0.00033 1.95116 A79 1.95178 0.00010 0.00024 -0.00026 -0.00002 1.95176 A80 1.89262 -0.00000 -0.00003 -0.00009 -0.00013 1.89250 A81 1.87562 0.00011 0.00020 0.00039 0.00059 1.87621 A82 1.85746 0.00004 0.00001 -0.00009 -0.00008 1.85738 A83 1.88074 0.00010 0.00011 -0.00012 -0.00001 1.88073 D1 -3.11051 -0.00003 -0.00245 -0.00135 -0.00379 -3.11430 D2 1.06192 -0.00003 -0.00241 -0.00147 -0.00388 1.05804 D3 -1.01069 -0.00002 -0.00226 -0.00204 -0.00431 -1.01500 D4 -0.98273 -0.00000 -0.00216 -0.00097 -0.00309 -0.98582 D5 -3.09348 -0.00001 -0.00212 -0.00108 -0.00319 -3.09667 D6 1.11710 0.00001 -0.00197 -0.00165 -0.00361 1.11349 D7 1.10964 -0.00004 -0.00221 -0.00231 -0.00451 1.10512 D8 -1.00112 -0.00004 -0.00217 -0.00243 -0.00460 -1.00572 D9 -3.07372 -0.00003 -0.00202 -0.00300 -0.00503 -3.07876 D10 -2.97519 0.00024 0.00528 0.01595 0.02119 -2.95400 D11 1.23206 0.00014 0.00600 0.01364 0.01967 1.25173 D12 -0.94597 0.00017 0.00481 0.01677 0.02158 -0.92439 D13 0.93932 -0.00007 0.00241 0.00099 0.00337 0.94270 D14 3.10553 0.00001 0.00253 0.00310 0.00561 3.11114 D15 -1.12954 0.00001 0.00269 0.00148 0.00416 -1.12538 D16 2.98153 0.00000 0.00197 0.00452 0.00647 2.98800 D17 -1.13545 0.00008 0.00210 0.00663 0.00871 -1.12674 D18 0.91266 0.00008 0.00225 0.00501 0.00726 0.91992 D19 -1.12275 -0.00001 0.00292 0.00194 0.00486 -1.11789 D20 1.04345 0.00007 0.00305 0.00404 0.00710 1.05055 D21 3.09157 0.00007 0.00320 0.00243 0.00565 3.09722 D22 1.09082 -0.00001 0.00100 -0.00063 0.00034 1.09116 D23 -3.03722 0.00011 0.00069 0.00065 0.00133 -3.03589 D24 -0.98913 -0.00001 0.00097 -0.00095 0.00003 -0.98910 D25 0.89508 -0.00012 -0.00157 -0.00511 -0.00669 0.88839 D26 -1.22315 -0.00006 -0.00149 -0.00422 -0.00573 -1.22888 D27 3.01041 -0.00007 -0.00138 -0.00485 -0.00625 3.00416 D28 -1.22883 -0.00004 -0.00114 -0.00457 -0.00570 -1.23453 D29 2.93612 0.00002 -0.00107 -0.00368 -0.00473 2.93138 D30 0.88649 0.00001 -0.00096 -0.00431 -0.00526 0.88124 D31 2.97625 -0.00003 -0.00165 -0.00331 -0.00496 2.97129 D32 0.85802 0.00003 -0.00158 -0.00241 -0.00400 0.85402 D33 -1.19161 0.00002 -0.00147 -0.00305 -0.00452 -1.19613 D34 2.96498 -0.00006 -0.00608 -0.01839 -0.02448 2.94049 D35 0.92673 -0.00004 -0.00509 -0.01922 -0.02430 0.90244 D36 -1.25348 -0.00015 -0.00593 -0.01952 -0.02546 -1.27894 D37 -0.94589 0.00006 -0.00135 0.00060 -0.00073 -0.94662 D38 -3.06078 0.00022 -0.00129 0.00241 0.00113 -3.05965 D39 1.09129 0.00012 -0.00150 0.00218 0.00069 1.09197 D40 3.11939 -0.00022 -0.00165 -0.00059 -0.00222 3.11716 D41 1.00450 -0.00006 -0.00159 0.00122 -0.00036 1.00413 D42 -1.12662 -0.00016 -0.00180 0.00099 -0.00081 -1.12743 D43 1.12637 0.00005 -0.00170 0.00145 -0.00025 1.12612 D44 -0.98852 0.00020 -0.00164 0.00326 0.00161 -0.98691 D45 -3.11964 0.00011 -0.00186 0.00303 0.00116 -3.11847 D46 -0.62229 0.00002 0.00296 -0.00987 -0.00689 -0.62918 D47 1.56015 -0.00007 0.00283 -0.00945 -0.00663 1.55352 D48 -2.70002 -0.00017 0.00289 -0.01045 -0.00756 -2.70758 D49 -1.08549 0.00003 0.00013 0.00118 0.00132 -1.08417 D50 3.12303 0.00018 0.00006 0.00195 0.00202 3.12504 D51 1.00588 -0.00004 0.00006 0.00141 0.00148 1.00736 D52 3.08816 -0.00001 -0.00120 -0.00578 -0.00698 3.08118 D53 -1.11065 -0.00018 -0.00142 -0.00661 -0.00804 -1.11868 D54 1.00953 0.00002 -0.00124 -0.00614 -0.00737 1.00216 D55 3.03866 -0.00026 -0.00229 -0.00149 -0.00378 3.03488 D56 -1.12484 0.00005 -0.00200 0.00053 -0.00145 -1.12630 D57 0.96895 -0.00006 -0.00259 -0.00024 -0.00283 0.96612 D58 2.91883 -0.00001 0.00187 0.00021 0.00207 2.92089 D59 -1.27162 -0.00017 0.00155 -0.00142 0.00011 -1.27151 D60 0.82881 0.00001 0.00212 -0.00002 0.00209 0.83090 D61 0.93711 -0.00006 0.00242 -0.00081 0.00160 0.93870 D62 3.02985 -0.00022 0.00210 -0.00244 -0.00036 3.02948 D63 -1.15291 -0.00004 0.00267 -0.00104 0.00162 -1.15129 D64 -1.16965 0.00003 0.00290 0.00019 0.00308 -1.16656 D65 0.92309 -0.00012 0.00257 -0.00144 0.00112 0.92422 D66 3.02352 0.00005 0.00314 -0.00004 0.00311 3.02663 D67 0.97638 0.00010 -0.00002 -0.00093 -0.00096 0.97543 D68 3.03401 -0.00000 -0.00017 -0.00149 -0.00166 3.03235 D69 -1.10586 0.00007 0.00025 -0.00163 -0.00137 -1.10723 D70 3.08458 0.00005 -0.00026 -0.00192 -0.00218 3.08239 D71 -1.14098 -0.00006 -0.00041 -0.00248 -0.00289 -1.14387 D72 1.00234 0.00001 0.00002 -0.00262 -0.00260 0.99974 D73 -1.08816 0.00008 0.00004 -0.00176 -0.00172 -1.08989 D74 0.96946 -0.00003 -0.00011 -0.00232 -0.00243 0.96704 D75 3.11278 0.00005 0.00031 -0.00245 -0.00214 3.11064 D76 -0.75528 0.00007 0.00228 -0.00303 -0.00077 -0.75605 D77 -2.86325 -0.00011 0.00274 -0.00280 -0.00005 -2.86330 D78 1.35601 0.00001 0.00251 -0.00320 -0.00069 1.35533 D79 -1.03822 -0.00007 0.00057 0.00022 0.00079 -1.03743 D80 -3.11264 0.00000 0.00061 0.00013 0.00074 -3.11190 D81 1.04791 0.00009 0.00027 0.00074 0.00101 1.04891 D82 1.16940 0.00001 0.00077 -0.00131 -0.00054 1.16886 D83 -2.97600 -0.00010 0.00067 -0.00208 -0.00141 -2.97741 D84 -0.91027 0.00002 0.00075 -0.00135 -0.00060 -0.91087 D85 -0.90556 0.00001 -0.00259 -0.00022 -0.00280 -0.90837 D86 -3.12209 -0.00002 -0.00320 -0.00021 -0.00340 -3.12549 D87 1.17995 0.00005 -0.00282 0.00070 -0.00211 1.17785 D88 -3.03267 -0.00009 -0.00344 -0.00083 -0.00428 -3.03695 D89 1.03399 -0.00012 -0.00405 -0.00082 -0.00487 1.02912 D90 -0.94715 -0.00005 -0.00366 0.00009 -0.00358 -0.95073 D91 1.14599 -0.00007 -0.00297 -0.00033 -0.00332 1.14268 D92 -1.07053 -0.00009 -0.00358 -0.00032 -0.00391 -1.07444 D93 -3.05168 -0.00003 -0.00320 0.00059 -0.00262 -3.05429 D94 -2.79082 0.00010 0.00701 0.01167 0.01870 -2.77212 D95 -0.68774 0.00007 0.00621 0.01054 0.01674 -0.67101 D96 1.42280 0.00000 0.00612 0.01027 0.01638 1.43917 D97 -0.99942 -0.00002 0.00004 0.00159 0.00164 -0.99778 D98 -3.11029 0.00000 0.00019 0.00223 0.00242 -3.10787 D99 1.05985 -0.00005 -0.00014 0.00178 0.00165 1.06150 D100 -3.08743 -0.00002 0.00012 0.00156 0.00168 -3.08574 D101 1.08489 0.00000 0.00027 0.00219 0.00246 1.08735 D102 -1.02816 -0.00005 -0.00006 0.00175 0.00169 -1.02647 D103 1.09789 0.00001 0.00003 0.00215 0.00219 1.10008 D104 -1.01298 0.00003 0.00018 0.00279 0.00297 -1.01001 D105 -3.12603 -0.00002 -0.00015 0.00235 0.00220 -3.12383 D106 1.25874 0.00007 0.00050 0.00374 0.00424 1.26298 D107 -0.86020 0.00002 0.00037 0.00314 0.00351 -0.85668 D108 -2.90846 0.00007 0.00056 0.00316 0.00373 -2.90473 D109 -2.93712 0.00008 0.00025 0.00377 0.00402 -2.93309 D110 1.22713 0.00003 0.00012 0.00318 0.00330 1.23042 D111 -0.82113 0.00008 0.00032 0.00319 0.00351 -0.81763 D112 -0.83233 -0.00002 0.00039 0.00286 0.00325 -0.82908 D113 -2.95127 -0.00007 0.00026 0.00226 0.00252 -2.94875 D114 1.28365 -0.00002 0.00045 0.00228 0.00274 1.28639 D115 0.93096 -0.00001 0.00134 -0.00022 0.00111 0.93208 D116 3.03408 -0.00013 0.00140 -0.00116 0.00023 3.03431 D117 -1.11501 0.00001 0.00172 -0.00036 0.00135 -1.11366 D118 3.13487 0.00001 0.00180 -0.00061 0.00118 3.13606 D119 -1.04520 -0.00011 0.00186 -0.00155 0.00031 -1.04489 D120 1.08890 0.00003 0.00218 -0.00075 0.00142 1.09032 D121 -1.15911 -0.00003 0.00158 -0.00126 0.00032 -1.15879 D122 0.94400 -0.00015 0.00165 -0.00221 -0.00056 0.94344 D123 3.07810 -0.00001 0.00196 -0.00141 0.00056 3.07866 D124 1.12063 -0.00003 0.00063 -0.00204 -0.00143 1.11920 D125 -1.10519 -0.00004 0.00016 -0.00282 -0.00265 -1.10784 D126 -3.13483 -0.00006 0.00030 -0.00247 -0.00216 -3.13700 D127 2.79613 0.00003 -0.00478 -0.00026 -0.00503 2.79109 D128 0.71725 0.00001 -0.00425 0.00025 -0.00400 0.71325 D129 -1.40186 -0.00002 -0.00459 -0.00022 -0.00481 -1.40667 D130 -3.12528 -0.00001 0.00088 0.00398 0.00487 -3.12041 D131 -1.04253 -0.00000 0.00085 0.00495 0.00580 -1.03672 D132 1.08322 0.00012 0.00112 0.00474 0.00586 1.08909 Item Value Threshold Converged? Maximum Force 0.000872 0.002500 YES RMS Force 0.000130 0.001667 YES Maximum Displacement 0.079081 0.010000 NO RMS Displacement 0.019675 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540157 0.000000 3 O 1.430425 2.367816 0.000000 4 C 1.530225 2.496820 2.473572 0.000000 5 O 2.423070 1.423033 3.628430 2.839377 0.000000 6 C 2.550238 1.521900 2.880383 3.874040 2.389734 7 C 2.454835 3.701901 1.401884 3.143569 4.849273 8 C 2.526188 2.890679 3.809132 1.537768 2.412388 9 O 2.488924 3.802956 3.029102 1.428018 4.165476 10 C 2.905672 2.394827 4.176285 2.503826 1.429353 11 O 2.851113 2.404945 3.306162 4.256539 2.899459 12 O 3.559660 4.481389 2.196093 4.385514 5.794314 13 C 3.003656 4.318195 2.485896 3.797754 5.243702 14 O 3.761790 4.161507 4.873746 2.412862 3.652419 15 O 4.148127 3.578547 5.489475 3.721925 2.277231 16 C 4.804475 5.861864 3.526021 5.451672 7.130634 17 C 4.478957 5.810873 3.775982 5.095801 6.766912 18 O 2.948894 4.373585 3.082281 3.360248 4.947044 19 C 5.213843 6.364388 4.158555 5.972658 7.515576 20 C 5.939143 6.766065 4.548970 6.660998 8.126017 21 O 5.374822 6.667816 4.908876 6.024279 7.464116 22 O 6.541532 7.748303 5.500309 7.161712 8.880492 23 O 6.158318 6.881936 4.756130 6.682056 8.255213 24 H 1.093258 2.142848 2.083846 2.169766 2.675059 25 H 2.159531 1.104182 2.577506 2.743892 2.080211 26 H 2.147749 2.746523 2.669444 1.097934 3.235766 27 H 2.856794 2.135633 2.614891 4.231792 3.319553 28 H 3.477016 2.134040 3.897107 4.624633 2.540541 29 H 2.861702 4.218590 2.071161 2.986208 5.245616 30 H 2.782865 3.272005 4.148636 2.168436 2.645427 31 H 2.511749 3.960599 3.048447 1.964779 4.325764 32 H 3.288380 2.635756 4.312878 2.768857 2.071281 33 H 3.764110 3.239060 4.019806 5.204862 3.724260 34 H 3.110809 4.135248 2.638513 4.247994 5.073360 35 H 3.862361 4.583443 4.820639 2.394607 4.297203 36 H 4.637416 3.760369 5.905843 4.409071 2.427472 37 H 5.021792 6.206635 3.843771 5.360368 7.408123 38 H 4.766596 6.214014 4.130426 5.057875 7.112547 39 H 3.883322 5.253616 3.999113 4.275477 5.747059 40 H 5.356250 6.322298 4.304679 6.350458 7.492372 41 H 5.953133 6.592413 4.564331 6.887904 7.976422 42 H 6.857459 7.768918 5.508400 7.537387 9.103130 43 H 5.452185 6.593455 4.984107 6.313126 7.399318 44 H 6.836655 8.093912 5.943296 7.447881 9.132186 45 H 6.988512 7.597957 5.572147 7.561195 8.994284 6 7 8 9 10 6 C 0.000000 7 C 4.114055 0.000000 8 C 4.297179 4.578847 0.000000 9 O 5.030335 3.043757 2.419960 0.000000 10 C 3.705226 5.277393 1.525621 3.757210 0.000000 11 O 1.424304 4.220113 4.577239 5.180112 4.240581 12 O 4.561043 1.414987 5.844784 4.382191 6.359984 13 C 4.512555 1.546995 4.969305 3.482516 5.784157 14 O 5.630153 5.493232 1.413539 2.799062 2.411185 15 O 4.655844 6.548277 2.379469 4.796185 1.388996 16 C 5.945717 2.393073 6.935132 5.127790 7.618210 17 C 5.945163 2.508549 6.316524 4.485732 7.245077 18 O 4.845612 2.466837 4.236103 2.813328 5.275780 19 C 6.302068 2.924572 7.329528 5.524703 8.099072 20 C 6.670653 3.688382 8.162978 6.478689 8.688472 21 O 6.677453 3.789325 7.042783 5.370813 7.999017 22 O 7.718617 4.196878 8.522867 6.533054 9.393184 23 O 6.958634 4.099277 8.206528 6.561613 8.675014 24 H 2.747816 2.714860 2.806936 2.773418 3.305946 25 H 2.130883 3.959718 3.266846 4.085224 2.645408 26 H 4.171037 3.426521 2.148608 2.017760 2.753061 27 H 1.098343 3.772016 4.962038 5.280069 4.498953 28 H 1.100027 5.181366 4.797358 5.893424 3.874495 29 H 4.921179 1.101208 4.475145 2.509043 5.384377 30 H 4.452360 4.777232 1.102954 2.708153 2.125857 31 H 4.988539 2.843172 2.817619 0.977461 4.145953 32 H 3.989467 5.479761 2.165523 4.065003 1.106736 33 H 1.948157 4.853137 5.535101 6.105436 5.114212 34 H 3.968226 2.145577 5.286842 4.240129 5.864258 35 H 6.037779 5.198327 1.908530 2.253120 3.211255 36 H 4.642858 7.077322 3.218824 5.600161 1.915491 37 H 6.535278 2.622512 6.863402 4.818132 7.695649 38 H 6.582098 2.781249 6.293246 4.183917 7.384133 39 H 5.608053 3.260416 5.020613 3.613796 6.092048 40 H 5.996634 3.313327 7.644678 6.106351 8.253504 41 H 6.257885 3.925771 8.333326 6.894465 8.700194 42 H 7.657747 4.504344 9.037641 7.210272 9.652151 43 H 6.387756 4.025649 7.284980 5.855205 8.093502 44 H 8.052156 4.632585 8.716306 6.742478 9.649015 45 H 7.569537 5.003162 9.073169 7.502367 9.459622 11 12 13 14 15 11 O 0.000000 12 O 4.777904 0.000000 13 C 4.103913 2.397232 0.000000 14 O 5.987740 6.760372 5.971234 0.000000 15 O 5.001231 7.675119 6.882559 2.856141 0.000000 16 C 6.025171 1.425869 2.898957 7.733654 8.918872 17 C 5.503408 2.791171 1.529410 7.173241 8.342421 18 O 4.306001 3.668413 1.431068 5.148789 6.205688 19 C 6.025235 2.399876 2.550102 8.213293 9.296084 20 C 6.886775 2.385828 4.305798 8.965839 10.026871 21 O 5.952981 4.123590 2.441681 7.927216 8.953749 22 O 7.413470 3.646297 3.788196 9.300496 10.581424 23 O 7.435092 2.887691 5.098663 8.868487 10.054075 24 H 2.468089 3.885470 2.647073 4.117457 4.316851 25 H 3.333285 4.560205 4.899595 4.299295 3.906117 26 H 4.856204 4.456181 4.431337 2.619916 4.046722 27 H 2.090538 3.893284 4.357678 6.235255 5.581911 28 H 2.092305 5.568948 5.609778 6.070540 4.619073 29 H 5.114983 2.077596 2.178233 5.133706 6.653997 30 H 4.385012 6.110802 4.815305 2.084036 2.564609 31 H 4.873286 4.245166 2.841450 3.416040 5.103413 32 H 4.825910 6.432713 6.247753 2.654180 2.071540 33 H 0.968370 5.199986 4.660260 6.944777 5.798851 34 H 3.362317 2.661451 1.101672 6.452730 6.910617 35 H 6.316723 6.495443 5.637451 0.973926 3.771396 36 H 5.098188 8.100691 7.466524 3.729519 0.970904 37 H 6.677331 2.085498 3.247496 7.480235 8.997341 38 H 6.246995 3.219674 2.143551 6.955608 8.480586 39 H 4.888770 4.301719 1.942873 5.876659 6.915899 40 H 5.627135 2.636961 2.825829 8.663970 9.422278 41 H 6.452278 2.534833 4.455653 9.264436 10.016112 42 H 7.760631 3.315135 4.883063 9.806770 10.974832 43 H 5.551247 4.230930 2.628610 8.295466 9.022707 44 H 7.586222 4.302329 3.909634 9.500853 10.764616 45 H 8.087719 3.724996 5.971298 9.744828 10.841724 16 17 18 19 20 16 C 0.000000 17 C 2.472609 0.000000 18 O 4.165991 2.399477 0.000000 19 C 1.536697 1.524721 3.774661 0.000000 20 C 1.518093 3.850678 5.638640 2.543629 0.000000 21 O 3.773005 1.436819 2.820259 2.458459 4.994184 22 O 2.421184 2.421664 4.812720 1.416576 2.968100 23 O 2.379774 4.846767 6.324650 3.754328 1.419594 24 H 5.010907 4.160617 2.330613 5.090763 6.245397 25 H 5.951979 6.308814 5.091327 6.698445 6.704720 26 H 5.533420 5.637096 4.230692 6.311993 6.588861 27 H 5.273956 5.657117 4.998849 5.758234 5.815766 28 H 6.965465 7.040889 5.889016 7.361337 7.591107 29 H 2.643881 2.799436 2.676997 3.325244 3.977659 30 H 7.143225 6.150185 3.866792 7.306356 8.456313 31 H 4.911885 3.836383 1.919355 5.042041 6.352510 32 H 7.707113 7.669951 5.902495 8.383178 8.658585 33 H 6.392487 5.938845 5.005633 6.311446 7.111955 34 H 3.336464 2.176548 2.082922 2.857812 4.528225 35 H 7.326084 6.696281 4.760790 7.777110 8.609348 36 H 9.408289 8.962767 6.907855 9.827413 10.426306 37 H 1.101386 2.717193 4.260375 2.161397 2.136538 38 H 2.726013 1.096612 2.584022 2.133403 4.146991 39 H 4.565888 2.369854 0.974128 3.860215 6.029716 40 H 2.153956 2.159047 4.140597 1.105838 2.761701 41 H 2.139977 4.185936 5.867140 2.858602 1.101728 42 H 2.132131 4.097602 6.175945 2.662394 1.099566 43 H 4.021643 1.963097 3.164824 2.645662 5.102605 44 H 3.225858 2.423924 4.745622 1.931697 3.908951 45 H 3.221950 5.682226 7.239574 4.467236 1.947418 21 22 23 24 25 21 O 0.000000 22 O 2.891422 0.000000 23 O 6.129197 4.153629 0.000000 24 H 4.798753 6.404487 6.684315 0.000000 25 H 7.322804 8.053894 6.597694 3.048463 0.000000 26 H 6.723295 7.472848 6.379115 3.062061 2.532778 27 H 6.510537 7.159246 6.071606 3.210834 2.359116 28 H 7.744174 8.776435 7.803500 3.702401 2.488837 29 H 4.119536 4.364389 4.159380 3.239109 4.348429 30 H 6.664884 8.481418 8.672334 2.614958 3.931498 31 H 4.555411 6.044503 6.645193 2.410181 4.459160 32 H 8.571324 9.667468 8.469201 3.964131 2.401452 33 H 6.291694 7.673241 7.736474 3.381359 4.051082 34 H 2.726706 4.173779 5.435362 2.603378 4.822701 35 H 7.450231 8.768773 8.524009 4.177611 4.738353 36 H 9.592636 11.154778 10.425715 4.852897 3.991085 37 H 4.054118 2.654191 2.514446 5.301116 6.231156 38 H 2.007217 2.608758 4.941463 4.551077 6.633424 39 H 2.275061 4.709823 6.852494 3.150609 6.024611 40 H 2.737424 2.083561 4.101037 5.157538 6.712361 41 H 5.213107 3.476327 2.095315 6.215634 6.563429 42 H 5.054030 2.527283 2.094050 7.073321 7.759097 43 H 0.973652 3.221108 6.331717 4.804809 7.302991 44 H 2.383052 0.972560 5.113260 6.552421 8.509886 45 H 6.901269 4.734756 0.968689 7.528064 7.259544 26 27 28 29 30 26 H 0.000000 27 H 4.367649 0.000000 28 H 4.823666 1.787230 0.000000 29 H 3.138269 4.650614 5.950372 0.000000 30 H 3.061812 5.220968 4.988874 4.770725 0.000000 31 H 2.802469 5.263682 5.922603 2.489059 2.733351 32 H 2.559431 4.608274 4.068300 5.508411 3.052631 33 H 5.761858 2.354368 2.314688 5.828656 5.322192 34 H 4.911953 3.802907 5.036402 3.060156 5.061815 35 H 2.643364 6.544187 6.613351 4.684809 2.402048 36 H 4.622930 5.584315 4.377303 7.270736 3.448504 37 H 5.367047 5.943746 7.563311 2.391168 7.128130 38 H 5.538567 6.333094 7.681103 2.622522 6.180320 39 H 5.172078 5.771806 6.637599 3.451338 4.510702 40 H 6.729400 5.403234 7.007382 3.989094 7.574127 41 H 6.856170 5.330572 7.115163 4.471745 8.593526 42 H 7.515164 6.825408 8.598777 4.709516 9.271341 43 H 7.037191 6.207433 7.414867 4.578132 6.868734 44 H 7.878543 7.590601 9.120819 4.809196 8.555759 45 H 7.214121 6.614566 8.349037 5.116267 9.561115 31 32 33 34 35 31 H 0.000000 32 H 4.645460 0.000000 33 H 5.763278 5.659696 0.000000 34 H 3.603208 6.381489 3.765885 0.000000 35 H 2.903849 3.446472 7.284984 6.261619 0.000000 36 H 5.915334 2.305445 5.794553 7.389911 4.665993 37 H 4.695260 7.737193 7.156562 3.960592 6.965471 38 H 3.602350 7.762536 6.785413 3.065810 6.353907 39 H 2.664540 6.786064 5.494221 2.452683 5.441997 40 H 5.586271 8.572371 5.754264 2.689316 8.329819 41 H 6.727454 8.693320 6.542762 4.406586 9.007310 42 H 7.014845 9.663158 7.952600 5.139408 9.382194 43 H 5.030763 8.697673 5.757635 2.498828 7.915790 44 H 6.140222 10.021182 7.835055 4.264621 8.947098 45 H 7.598158 9.206778 8.309970 6.218887 9.430016 36 37 38 39 40 36 H 0.000000 37 H 9.558364 0.000000 38 H 9.175477 2.507996 0.000000 39 H 7.635328 4.663605 2.551699 0.000000 40 H 9.873531 3.063501 3.050963 4.208947 0.000000 41 H 10.333809 3.037434 4.721383 6.264782 2.632753 42 H 11.411649 2.535132 4.317820 6.422790 2.934657 43 H 9.590118 4.529631 2.819509 2.673047 2.509687 44 H 11.371966 3.424245 2.617057 4.447523 2.442653 45 H 11.162849 3.427504 5.824652 7.749754 4.682402 41 42 43 44 45 41 H 0.000000 42 H 1.785751 0.000000 43 H 5.114501 5.198334 0.000000 44 H 4.325450 3.475158 2.748100 0.000000 45 H 2.334183 2.351867 7.041126 5.704418 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 1.391843 0.276649 0.063190 2 6 0 2.333891 1.443426 0.414275 3 8 0 0.132903 0.878512 -0.251364 4 6 0 1.994246 -0.510488 -1.102621 5 8 0 3.631501 0.938884 0.708672 6 6 0 1.849843 2.252797 1.608761 7 6 0 -1.011446 0.082093 -0.397858 8 6 0 3.433645 -0.946946 -0.782674 9 8 0 1.233420 -1.650295 -1.504143 10 6 0 4.262555 0.270920 -0.386153 11 8 0 1.559482 1.372332 2.690016 12 8 0 -2.050356 1.042426 -0.422633 13 6 0 -1.283946 -0.885956 0.777649 14 8 0 4.001285 -1.575881 -1.914185 15 8 0 5.518418 -0.144852 0.037226 16 6 0 -3.345145 0.515148 -0.702999 17 6 0 -2.698221 -1.453155 0.646470 18 8 0 -0.361719 -1.980172 0.789660 19 6 0 -3.764404 -0.376572 0.476193 20 6 0 -4.294086 1.679096 -0.925133 21 8 0 -2.993709 -2.342004 1.736004 22 8 0 -5.030090 -0.958662 0.219483 23 8 0 -3.986835 2.267201 -2.180114 24 1 0 1.304332 -0.358235 0.948897 25 1 0 2.378864 2.127155 -0.451582 26 1 0 2.024857 0.142464 -1.984763 27 1 0 0.957345 2.814283 1.301292 28 1 0 2.642614 2.966893 1.876419 29 1 0 -0.982248 -0.484202 -1.341849 30 1 0 3.424143 -1.624269 0.087758 31 1 0 0.842790 -2.051526 -0.702986 32 1 0 4.329664 0.970459 -1.241141 33 1 0 1.307990 1.917550 3.449772 34 1 0 -1.185860 -0.300996 1.706025 35 1 0 3.297529 -2.159063 -2.250575 36 1 0 6.007855 0.649211 0.306615 37 1 0 -3.324657 -0.093153 -1.620932 38 1 0 -2.729216 -2.099497 -0.238877 39 1 0 -0.786352 -2.687829 1.307186 40 1 0 -3.798406 0.250969 1.386090 41 1 0 -4.169503 2.394589 -0.096668 42 1 0 -5.322070 1.289882 -0.896742 43 1 0 -2.983448 -1.815114 2.554710 44 1 0 -5.100827 -1.732074 0.804891 45 1 0 -4.582448 3.020509 -2.307122 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4375864 0.1326052 0.1275197 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2303.2554324514 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) = -1297.86331864 A.U. after 10 cycles Convg = 0.3890D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000307680 RMS 0.000073750 Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.43D+00 RLast= 7.59D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00215 0.00233 0.00290 0.00463 0.00529 Eigenvalues --- 0.00589 0.00668 0.00841 0.01281 0.01337 Eigenvalues --- 0.01343 0.01353 0.01359 0.01380 0.01381 Eigenvalues --- 0.01391 0.01428 0.02340 0.02760 0.02933 Eigenvalues --- 0.02987 0.03359 0.04332 0.04393 0.04521 Eigenvalues --- 0.04668 0.04760 0.04781 0.04859 0.04952 Eigenvalues --- 0.05176 0.05219 0.05266 0.05376 0.05557 Eigenvalues --- 0.05664 0.05792 0.05983 0.06070 0.06073 Eigenvalues --- 0.06198 0.06305 0.06419 0.06684 0.06842 Eigenvalues --- 0.07127 0.07190 0.07378 0.07901 0.08001 Eigenvalues --- 0.09219 0.09600 0.10943 0.11006 0.11322 Eigenvalues --- 0.11976 0.12368 0.12615 0.13667 0.13777 Eigenvalues --- 0.14315 0.14976 0.15880 0.15996 0.15999 Eigenvalues --- 0.16002 0.16034 0.16071 0.16265 0.16339 Eigenvalues --- 0.16894 0.17088 0.17845 0.18285 0.18794 Eigenvalues --- 0.19309 0.19527 0.20445 0.20665 0.22030 Eigenvalues --- 0.22533 0.22853 0.25899 0.26459 0.26588 Eigenvalues --- 0.26757 0.27206 0.27595 0.27757 0.27989 Eigenvalues --- 0.29255 0.31225 0.33984 0.34178 0.34239 Eigenvalues --- 0.34331 0.34380 0.34430 0.34463 0.34495 Eigenvalues --- 0.34510 0.34535 0.34597 0.34606 0.34653 Eigenvalues --- 0.34818 0.37125 0.37695 0.37833 0.38288 Eigenvalues --- 0.38964 0.40874 0.41016 0.41439 0.41492 Eigenvalues --- 0.41613 0.41794 0.41866 0.42345 0.43965 Eigenvalues --- 0.50765 0.51150 0.51207 0.51268 0.51406 Eigenvalues --- 0.51412 0.51417 0.51584 0.560711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.65330 -0.49028 -0.11794 -0.04522 0.01463 DIIS coeff's: -0.02021 0.05228 -0.10182 0.05645 -0.00119 Cosine: 0.947 > 0.500 Length: 0.965 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.03197470 RMS(Int)= 0.00017009 Iteration 2 RMS(Cart)= 0.00065373 RMS(Int)= 0.00000477 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000477 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91048 -0.00005 -0.00095 -0.00103 -0.00197 2.90850 R2 2.70311 -0.00019 0.00047 -0.00098 -0.00052 2.70259 R3 2.89171 -0.00009 0.00042 -0.00031 0.00013 2.89183 R4 2.06596 -0.00002 -0.00021 -0.00012 -0.00033 2.06563 R5 2.68914 0.00022 -0.00008 0.00085 0.00076 2.68990 R6 2.87597 -0.00002 -0.00052 0.00020 -0.00032 2.87565 R7 2.08660 0.00009 0.00022 0.00023 0.00045 2.08705 R8 2.64918 0.00007 -0.00029 0.00002 -0.00027 2.64891 R9 2.90596 -0.00003 -0.00091 0.00004 -0.00088 2.90509 R10 2.69856 0.00010 -0.00040 -0.00002 -0.00042 2.69814 R11 2.07479 -0.00000 -0.00017 -0.00004 -0.00022 2.07458 R12 2.70109 -0.00025 0.00019 -0.00053 -0.00034 2.70074 R13 2.69154 0.00006 0.00068 0.00042 0.00110 2.69265 R14 2.07557 -0.00001 0.00001 -0.00003 -0.00003 2.07554 R15 2.07875 -0.00001 0.00003 -0.00018 -0.00015 2.07860 R16 2.67394 -0.00021 0.00132 -0.00009 0.00122 2.67516 R17 2.92340 -0.00010 -0.00027 0.00033 0.00007 2.92346 R18 2.08098 0.00006 -0.00010 0.00029 0.00019 2.08117 R19 2.88300 -0.00001 -0.00054 0.00038 -0.00016 2.88284 R20 2.67120 0.00021 -0.00003 0.00086 0.00083 2.67203 R21 2.08428 0.00004 -0.00001 0.00006 0.00005 2.08433 R22 1.84713 0.00003 -0.00009 -0.00008 -0.00018 1.84696 R23 2.62482 -0.00006 0.00029 0.00018 0.00047 2.62530 R24 2.09143 0.00006 -0.00012 0.00002 -0.00010 2.09133 R25 1.82995 -0.00003 -0.00014 0.00004 -0.00010 1.82985 R26 2.69450 -0.00010 -0.00046 -0.00029 -0.00075 2.69376 R27 2.89017 -0.00006 0.00037 0.00008 0.00045 2.89062 R28 2.70433 0.00013 0.00053 0.00053 0.00106 2.70538 R29 2.08186 0.00004 0.00003 -0.00003 0.00001 2.08186 R30 1.84045 -0.00006 -0.00017 -0.00004 -0.00021 1.84025 R31 1.83474 -0.00004 -0.00006 -0.00002 -0.00008 1.83466 R32 2.90394 0.00003 -0.00049 0.00029 -0.00020 2.90374 R33 2.86878 0.00016 -0.00077 0.00084 0.00006 2.86884 R34 2.08132 0.00005 0.00012 0.00011 0.00023 2.08155 R35 2.88130 -0.00015 -0.00062 -0.00070 -0.00133 2.87998 R36 2.71520 0.00010 0.00010 0.00030 0.00040 2.71560 R37 2.07230 -0.00001 0.00011 -0.00001 0.00010 2.07239 R38 1.84084 -0.00011 0.00037 -0.00007 0.00030 1.84113 R39 2.67694 0.00008 0.00008 0.00024 0.00032 2.67726 R40 2.08973 0.00006 0.00008 0.00005 0.00013 2.08986 R41 2.68264 -0.00005 0.00069 -0.00002 0.00067 2.68331 R42 2.08196 0.00002 0.00003 -0.00007 -0.00004 2.08193 R43 2.07788 -0.00001 0.00023 -0.00007 0.00016 2.07804 R44 1.83993 -0.00008 0.00003 -0.00013 -0.00009 1.83984 R45 1.83787 -0.00006 -0.00001 -0.00006 -0.00007 1.83780 R46 1.83056 -0.00003 -0.00012 0.00001 -0.00011 1.83045 A1 1.84388 -0.00002 0.00148 0.00139 0.00285 1.84673 A2 1.89924 0.00011 0.00012 0.00131 0.00146 1.90069 A3 1.87992 -0.00006 -0.00046 -0.00135 -0.00181 1.87811 A4 1.97727 -0.00010 -0.00029 -0.00206 -0.00236 1.97492 A5 1.93056 0.00013 -0.00028 0.00180 0.00153 1.93208 A6 1.92838 -0.00006 -0.00050 -0.00098 -0.00147 1.92691 A7 1.91379 -0.00008 -0.00112 -0.00125 -0.00235 1.91144 A8 1.96845 -0.00010 0.00105 -0.00152 -0.00047 1.96798 A9 1.89153 0.00004 0.00079 0.00082 0.00161 1.89313 A10 1.89253 0.00012 0.00029 0.00050 0.00078 1.89331 A11 1.92265 -0.00001 -0.00014 0.00049 0.00036 1.92300 A12 1.87455 0.00004 -0.00088 0.00103 0.00015 1.87470 A13 2.09714 0.00031 -0.00005 0.00003 -0.00002 2.09713 A14 1.93475 -0.00008 -0.00087 -0.00040 -0.00124 1.93351 A15 1.99879 0.00008 -0.00014 -0.00085 -0.00100 1.99779 A16 1.89355 0.00001 0.00103 0.00053 0.00155 1.89510 A17 1.90780 -0.00001 0.00113 0.00173 0.00284 1.91065 A18 1.88585 -0.00001 0.00003 -0.00098 -0.00094 1.88491 A19 1.83757 0.00000 -0.00118 -0.00007 -0.00125 1.83633 A20 1.99304 -0.00001 0.00001 0.00010 0.00012 1.99317 A21 1.90913 0.00005 -0.00046 0.00061 0.00015 1.90928 A22 1.88662 -0.00005 -0.00022 -0.00004 -0.00025 1.88637 A23 1.88283 -0.00007 0.00021 -0.00028 -0.00007 1.88276 A24 1.94215 -0.00001 -0.00007 -0.00072 -0.00079 1.94136 A25 1.94282 0.00002 0.00030 -0.00016 0.00014 1.94296 A26 1.89850 0.00006 0.00023 0.00061 0.00083 1.89933 A27 1.78810 -0.00002 -0.00013 -0.00093 -0.00105 1.78705 A28 2.00411 0.00019 0.00171 0.00226 0.00397 2.00808 A29 1.93915 -0.00012 -0.00013 -0.00099 -0.00112 1.93804 A30 1.88459 -0.00004 -0.00096 -0.00014 -0.00111 1.88348 A31 1.93208 0.00004 -0.00011 -0.00044 -0.00056 1.93151 A32 1.91161 -0.00004 -0.00043 0.00014 -0.00029 1.91132 A33 1.91354 0.00008 0.00019 0.00032 0.00051 1.91406 A34 1.91306 0.00003 -0.00037 0.00093 0.00056 1.91362 A35 1.90756 -0.00002 0.00015 -0.00011 0.00004 1.90759 A36 1.92309 -0.00008 -0.00087 -0.00086 -0.00174 1.92135 A37 1.86480 -0.00008 0.00072 -0.00060 0.00012 1.86492 A38 1.94116 0.00007 0.00021 0.00029 0.00051 1.94166 A39 1.88609 -0.00014 -0.00016 -0.00053 -0.00070 1.88539 A40 1.90949 0.00001 0.00044 0.00116 0.00159 1.91107 A41 1.88136 0.00001 -0.00061 0.00027 -0.00034 1.88102 A42 1.89982 0.00005 0.00004 -0.00003 0.00001 1.89983 A43 1.90871 -0.00008 -0.00030 -0.00036 -0.00066 1.90805 A44 1.91424 -0.00007 0.00011 -0.00119 -0.00108 1.91316 A45 1.94964 0.00009 0.00033 0.00021 0.00054 1.95018 A46 1.87601 0.00008 -0.00026 0.00041 0.00015 1.87616 A47 2.00335 0.00006 0.00055 0.00099 0.00152 2.00487 A48 1.90687 0.00012 -0.00226 -0.00034 -0.00259 1.90428 A49 1.95124 -0.00017 0.00252 0.00122 0.00372 1.95495 A50 1.86752 -0.00004 0.00061 -0.00063 -0.00002 1.86751 A51 1.88922 -0.00001 -0.00147 -0.00083 -0.00230 1.88692 A52 1.93000 -0.00004 0.00097 0.00002 0.00099 1.93099 A53 1.91935 0.00013 -0.00033 0.00059 0.00026 1.91961 A54 1.82630 0.00014 -0.00043 0.00119 0.00076 1.82706 A55 1.87083 0.00011 -0.00044 0.00050 0.00006 1.87089 A56 1.88752 0.00001 0.00003 0.00010 0.00012 1.88764 A57 1.88901 -0.00001 0.00016 0.00033 0.00049 1.88950 A58 1.92967 0.00004 0.00030 0.00057 0.00087 1.93055 A59 1.96780 0.00001 -0.00066 0.00004 -0.00061 1.96718 A60 1.90088 -0.00006 0.00009 -0.00081 -0.00073 1.90015 A61 1.88929 0.00001 0.00009 -0.00020 -0.00010 1.88919 A62 1.97615 -0.00010 0.00099 -0.00006 0.00093 1.97707 A63 1.93324 0.00007 -0.00067 0.00107 0.00039 1.93363 A64 1.89017 0.00000 -0.00006 -0.00091 -0.00097 1.88920 A65 1.95808 0.00008 0.00023 0.00121 0.00144 1.95953 A66 1.88204 0.00001 -0.00016 -0.00068 -0.00083 1.88121 A67 1.81500 -0.00007 -0.00045 -0.00086 -0.00132 1.81368 A68 1.85355 0.00005 -0.00053 -0.00086 -0.00139 1.85216 A69 1.88036 0.00000 -0.00067 -0.00056 -0.00123 1.87913 A70 1.92107 -0.00009 0.00018 -0.00051 -0.00033 1.92074 A71 1.88649 0.00003 -0.00008 0.00050 0.00043 1.88692 A72 1.93358 0.00005 -0.00016 0.00030 0.00014 1.93373 A73 1.90742 -0.00003 0.00033 -0.00008 0.00025 1.90767 A74 1.93352 0.00005 0.00038 0.00032 0.00070 1.93422 A75 1.88778 -0.00006 -0.00020 0.00008 -0.00012 1.88766 A76 1.89358 -0.00006 0.00043 -0.00038 0.00004 1.89363 A77 1.88517 0.00001 -0.00060 0.00042 -0.00018 1.88499 A78 1.95116 0.00006 0.00026 -0.00012 0.00013 1.95128 A79 1.95176 0.00004 0.00015 -0.00012 0.00002 1.95178 A80 1.89250 0.00001 -0.00004 0.00013 0.00010 1.89259 A81 1.87621 0.00005 0.00048 0.00029 0.00076 1.87697 A82 1.85738 0.00009 -0.00013 0.00057 0.00045 1.85783 A83 1.88073 0.00009 -0.00005 0.00029 0.00023 1.88096 D1 -3.11430 0.00008 -0.00262 -0.00037 -0.00300 -3.11730 D2 1.05804 0.00006 -0.00291 0.00089 -0.00203 1.05601 D3 -1.01500 0.00005 -0.00297 -0.00001 -0.00299 -1.01799 D4 -0.98582 0.00001 -0.00206 -0.00130 -0.00336 -0.98918 D5 -3.09667 -0.00002 -0.00234 -0.00004 -0.00239 -3.09906 D6 1.11349 -0.00002 -0.00241 -0.00094 -0.00335 1.11013 D7 1.10512 -0.00003 -0.00283 -0.00250 -0.00534 1.09978 D8 -1.00572 -0.00006 -0.00312 -0.00125 -0.00437 -1.01009 D9 -3.07876 -0.00007 -0.00318 -0.00215 -0.00533 -3.08409 D10 -2.95400 -0.00000 0.01316 0.01436 0.02753 -2.92647 D11 1.25173 -0.00007 0.01223 0.01300 0.02522 1.27696 D12 -0.92439 -0.00002 0.01331 0.01444 0.02775 -0.89663 D13 0.94270 -0.00004 0.00192 0.00048 0.00241 0.94510 D14 3.11114 -0.00006 0.00261 0.00183 0.00445 3.11559 D15 -1.12538 0.00001 0.00174 0.00159 0.00333 -1.12205 D16 2.98800 -0.00006 0.00365 0.00183 0.00549 2.99349 D17 -1.12674 -0.00007 0.00434 0.00318 0.00753 -1.11922 D18 0.91992 -0.00001 0.00347 0.00294 0.00641 0.92633 D19 -1.11789 -0.00000 0.00270 0.00190 0.00459 -1.11330 D20 1.05055 -0.00002 0.00339 0.00324 0.00663 1.05719 D21 3.09722 0.00005 0.00251 0.00300 0.00551 3.10273 D22 1.09116 -0.00001 0.00050 0.00001 0.00051 1.09167 D23 -3.03589 -0.00011 0.00128 -0.00234 -0.00106 -3.03695 D24 -0.98910 -0.00000 0.00031 -0.00053 -0.00022 -0.98932 D25 0.88839 -0.00004 -0.00270 0.00009 -0.00261 0.88579 D26 -1.22888 -0.00002 -0.00221 0.00063 -0.00158 -1.23045 D27 3.00416 -0.00003 -0.00248 0.00008 -0.00239 3.00177 D28 -1.23453 0.00004 -0.00218 0.00231 0.00013 -1.23440 D29 2.93138 0.00005 -0.00168 0.00284 0.00116 2.93254 D30 0.88124 0.00005 -0.00195 0.00230 0.00035 0.88158 D31 2.97129 -0.00003 -0.00168 0.00088 -0.00080 2.97049 D32 0.85402 -0.00002 -0.00119 0.00142 0.00023 0.85425 D33 -1.19613 -0.00002 -0.00146 0.00087 -0.00058 -1.19671 D34 2.94049 -0.00021 -0.02604 -0.01728 -0.04332 2.89718 D35 0.90244 -0.00023 -0.02562 -0.01761 -0.04323 0.85921 D36 -1.27894 -0.00023 -0.02630 -0.01877 -0.04507 -1.32400 D37 -0.94662 0.00009 -0.00005 0.00226 0.00221 -0.94441 D38 -3.05965 0.00012 0.00114 0.00253 0.00368 -3.05597 D39 1.09197 0.00003 0.00102 0.00165 0.00267 1.09464 D40 3.11716 0.00005 -0.00006 0.00236 0.00230 3.11946 D41 1.00413 0.00008 0.00113 0.00263 0.00377 1.00790 D42 -1.12743 -0.00001 0.00101 0.00175 0.00275 -1.12468 D43 1.12612 0.00005 0.00074 0.00206 0.00281 1.12893 D44 -0.98691 0.00008 0.00193 0.00234 0.00427 -0.98263 D45 -3.11847 -0.00001 0.00180 0.00146 0.00326 -3.11521 D46 -0.62918 -0.00008 -0.00568 -0.00713 -0.01281 -0.64199 D47 1.55352 -0.00013 -0.00602 -0.00691 -0.01293 1.54059 D48 -2.70758 -0.00014 -0.00607 -0.00726 -0.01333 -2.72091 D49 -1.08417 -0.00000 0.00065 0.00091 0.00155 -1.08262 D50 3.12504 0.00008 0.00112 0.00054 0.00165 3.12670 D51 1.00736 -0.00006 0.00107 0.00013 0.00120 1.00856 D52 3.08118 -0.00005 -0.00592 -0.00596 -0.01188 3.06930 D53 -1.11868 -0.00009 -0.00653 -0.00606 -0.01259 -1.13128 D54 1.00216 -0.00000 -0.00609 -0.00590 -0.01198 0.99018 D55 3.03488 -0.00011 -0.00323 -0.00077 -0.00400 3.03087 D56 -1.12630 0.00008 -0.00178 0.00128 -0.00050 -1.12680 D57 0.96612 0.00002 -0.00296 0.00110 -0.00187 0.96425 D58 2.92089 0.00002 0.00256 -0.00028 0.00227 2.92317 D59 -1.27151 -0.00001 0.00081 -0.00078 0.00002 -1.27149 D60 0.83090 0.00002 0.00228 0.00025 0.00253 0.83343 D61 0.93870 -0.00002 0.00239 -0.00030 0.00209 0.94079 D62 3.02948 -0.00006 0.00064 -0.00080 -0.00016 3.02932 D63 -1.15129 -0.00003 0.00211 0.00023 0.00234 -1.14895 D64 -1.16656 -0.00002 0.00337 0.00024 0.00360 -1.16296 D65 0.92422 -0.00006 0.00162 -0.00026 0.00135 0.92557 D66 3.02663 -0.00002 0.00309 0.00077 0.00386 3.03049 D67 0.97543 0.00002 -0.00079 -0.00204 -0.00283 0.97259 D68 3.03235 -0.00001 -0.00146 -0.00125 -0.00270 3.02965 D69 -1.10723 0.00000 -0.00118 -0.00198 -0.00316 -1.11039 D70 3.08239 0.00006 -0.00168 -0.00123 -0.00291 3.07948 D71 -1.14387 0.00003 -0.00234 -0.00044 -0.00278 -1.14665 D72 0.99974 0.00004 -0.00206 -0.00118 -0.00324 0.99650 D73 -1.08989 0.00004 -0.00148 -0.00174 -0.00322 -1.09311 D74 0.96704 0.00001 -0.00214 -0.00094 -0.00309 0.96395 D75 3.11064 0.00003 -0.00187 -0.00168 -0.00355 3.10709 D76 -0.75605 0.00002 0.00033 -0.00130 -0.00097 -0.75702 D77 -2.86330 -0.00006 0.00088 -0.00174 -0.00087 -2.86417 D78 1.35533 0.00006 0.00041 -0.00063 -0.00022 1.35511 D79 -1.03743 -0.00005 0.00082 0.00022 0.00103 -1.03640 D80 -3.11190 -0.00002 0.00082 -0.00112 -0.00030 -3.11220 D81 1.04891 0.00007 0.00067 0.00048 0.00115 1.05006 D82 1.16886 -0.00002 -0.00055 -0.00099 -0.00155 1.16731 D83 -2.97741 -0.00001 -0.00124 -0.00068 -0.00192 -2.97933 D84 -0.91087 0.00002 -0.00085 -0.00039 -0.00125 -0.91211 D85 -0.90837 -0.00001 -0.00345 -0.00172 -0.00516 -0.91353 D86 -3.12549 -0.00010 -0.00400 -0.00419 -0.00818 -3.13367 D87 1.17785 -0.00006 -0.00307 -0.00322 -0.00628 1.17156 D88 -3.03695 0.00013 -0.00422 -0.00248 -0.00671 -3.04365 D89 1.02912 0.00004 -0.00477 -0.00495 -0.00973 1.01939 D90 -0.95073 0.00008 -0.00384 -0.00398 -0.00783 -0.95856 D91 1.14268 -0.00000 -0.00348 -0.00268 -0.00617 1.13651 D92 -1.07444 -0.00009 -0.00403 -0.00515 -0.00919 -1.08363 D93 -3.05429 -0.00005 -0.00310 -0.00418 -0.00729 -3.06158 D94 -2.77212 -0.00007 0.01782 0.00101 0.01883 -2.75330 D95 -0.67101 -0.00002 0.01559 0.00079 0.01638 -0.65463 D96 1.43917 0.00000 0.01567 0.00064 0.01631 1.45549 D97 -0.99778 -0.00001 0.00140 -0.00015 0.00126 -0.99652 D98 -3.10787 -0.00001 0.00190 0.00013 0.00204 -3.10583 D99 1.06150 -0.00003 0.00138 -0.00027 0.00112 1.06262 D100 -3.08574 -0.00001 0.00158 -0.00064 0.00094 -3.08481 D101 1.08735 -0.00002 0.00208 -0.00037 0.00172 1.08907 D102 -1.02647 -0.00003 0.00157 -0.00077 0.00080 -1.02567 D103 1.10008 0.00001 0.00183 0.00013 0.00196 1.10204 D104 -1.01001 0.00000 0.00233 0.00041 0.00274 -1.00727 D105 -3.12383 -0.00001 0.00181 0.00001 0.00182 -3.12201 D106 1.26298 0.00002 0.00032 0.00579 0.00610 1.26909 D107 -0.85668 0.00002 -0.00012 0.00611 0.00599 -0.85069 D108 -2.90473 0.00004 0.00002 0.00593 0.00595 -2.89878 D109 -2.93309 0.00003 0.00006 0.00615 0.00621 -2.92689 D110 1.23042 0.00003 -0.00038 0.00648 0.00610 1.23652 D111 -0.81763 0.00005 -0.00024 0.00630 0.00606 -0.81157 D112 -0.82908 -0.00002 -0.00019 0.00503 0.00484 -0.82425 D113 -2.94875 -0.00002 -0.00062 0.00535 0.00473 -2.94402 D114 1.28639 -0.00001 -0.00048 0.00517 0.00469 1.29108 D115 0.93208 -0.00002 0.00156 0.00175 0.00330 0.93537 D116 3.03431 -0.00010 0.00125 0.00095 0.00220 3.03651 D117 -1.11366 -0.00004 0.00184 0.00150 0.00334 -1.11032 D118 3.13606 0.00006 0.00164 0.00416 0.00580 -3.14133 D119 -1.04489 -0.00002 0.00133 0.00337 0.00471 -1.04019 D120 1.09032 0.00004 0.00192 0.00392 0.00585 1.09617 D121 -1.15879 0.00003 0.00112 0.00337 0.00450 -1.15430 D122 0.94344 -0.00006 0.00082 0.00258 0.00340 0.94684 D123 3.07866 0.00001 0.00141 0.00313 0.00454 3.08320 D124 1.11920 -0.00004 -0.00052 -0.00264 -0.00316 1.11604 D125 -1.10784 -0.00003 -0.00149 -0.00438 -0.00587 -1.11370 D126 -3.13700 -0.00004 -0.00115 -0.00367 -0.00482 3.14137 D127 2.79109 0.00004 -0.00596 0.00436 -0.00161 2.78949 D128 0.71325 0.00006 -0.00514 0.00518 0.00004 0.71329 D129 -1.40667 0.00004 -0.00571 0.00486 -0.00085 -1.40752 D130 -3.12041 0.00005 0.00416 0.00452 0.00868 -3.11173 D131 -1.03672 -0.00002 0.00471 0.00403 0.00874 -1.02799 D132 1.08909 0.00006 0.00494 0.00403 0.00897 1.09806 Item Value Threshold Converged? Maximum Force 0.000308 0.002500 YES RMS Force 0.000074 0.001667 YES Maximum Displacement 0.126464 0.010000 NO RMS Displacement 0.031974 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539114 0.000000 3 O 1.430152 2.369305 0.000000 4 C 1.530291 2.497324 2.471485 0.000000 5 O 2.420520 1.423435 3.628429 2.839710 0.000000 6 C 2.548825 1.521730 2.880718 3.873942 2.390586 7 C 2.454462 3.700032 1.401741 3.153872 4.845327 8 C 2.524780 2.891689 3.806964 1.537305 2.413522 9 O 2.487996 3.802376 3.021608 1.427797 4.166122 10 C 2.903137 2.395106 4.176147 2.503830 1.429171 11 O 2.848924 2.405398 3.302469 4.256397 2.900726 12 O 3.554489 4.472067 2.195558 4.401474 5.782963 13 C 2.988692 4.302195 2.488947 3.784288 5.216123 14 O 3.761385 4.161333 4.872217 2.413303 3.652463 15 O 4.144684 3.578900 5.488311 3.721465 2.277003 16 C 4.802241 5.853934 3.525623 5.475021 7.120918 17 C 4.467653 5.795804 3.776497 5.092810 6.741669 18 O 2.945142 4.370304 3.089912 3.341256 4.931380 19 C 5.202561 6.346819 4.160081 5.979579 7.488758 20 C 5.935238 6.754869 4.548001 6.687929 8.113591 21 O 5.359094 6.649027 4.912803 6.007675 7.427964 22 O 6.533224 7.733220 5.501154 7.174069 8.857138 23 O 6.168359 6.887747 4.758781 6.726795 8.266346 24 H 1.093082 2.140452 2.084545 2.168634 2.667853 25 H 2.159994 1.104420 2.582475 2.744416 2.080995 26 H 2.148875 2.747110 2.670853 1.097820 3.236380 27 H 2.856023 2.135287 2.616295 4.230892 3.320247 28 H 3.475411 2.133784 3.898489 4.624853 2.541529 29 H 2.879750 4.234122 2.070339 3.021115 5.265814 30 H 2.782481 3.275312 4.146108 2.168077 2.648520 31 H 2.513702 3.961391 3.047081 1.964045 4.323584 32 H 3.287668 2.636478 4.315985 2.769645 2.071094 33 H 3.764912 3.239088 4.022563 5.206176 3.721423 34 H 3.083013 4.104933 2.643599 4.221255 5.024807 35 H 3.864422 4.584924 4.820233 2.396390 4.298574 36 H 4.634244 3.760792 5.906084 4.409033 2.426802 37 H 5.031183 6.211415 3.844005 5.398393 7.416276 38 H 4.762086 6.206132 4.125431 5.063842 7.100795 39 H 3.881321 5.253107 4.007401 4.256242 5.733210 40 H 5.336449 6.294636 4.307590 6.346922 7.450215 41 H 5.938152 6.567833 4.560386 6.901029 7.946767 42 H 6.852479 7.755738 5.507259 7.564914 9.087492 43 H 5.429937 6.567401 4.991499 6.288430 7.349511 44 H 6.825878 8.076638 5.944779 7.452873 9.103552 45 H 6.992088 7.595355 5.569971 7.601749 8.996952 6 7 8 9 10 6 C 0.000000 7 C 4.101198 0.000000 8 C 4.298335 4.583330 0.000000 9 O 5.028506 3.051322 2.421831 0.000000 10 C 3.705758 5.280842 1.525533 3.758517 0.000000 11 O 1.424887 4.194404 4.579040 5.178271 4.241257 12 O 4.528421 1.415634 5.852425 4.398394 6.364287 13 C 4.495314 1.547030 4.943559 3.469507 5.758276 14 O 5.630346 5.505276 1.413978 2.804496 2.410006 15 O 4.656617 6.547813 2.379041 4.797431 1.389247 16 C 5.910549 2.394449 6.949984 5.154659 7.627892 17 C 5.920888 2.506459 6.300679 4.485569 7.226607 18 O 4.851510 2.470414 4.206343 2.788033 5.251185 19 C 6.264095 2.925220 7.322496 5.536491 8.086873 20 C 6.624404 3.689884 8.181469 6.509595 8.700838 21 O 6.657531 3.788401 7.007718 5.355047 7.963410 22 O 7.680694 4.197198 8.522255 6.551267 9.386645 23 O 6.926492 4.104291 8.249282 6.606555 8.713995 24 H 2.746540 2.705786 2.801894 2.773742 3.298119 25 H 2.131022 3.968386 3.267296 4.084323 2.646294 26 H 4.171088 3.447897 2.147418 2.016551 2.753681 27 H 1.098330 3.760987 4.962272 5.276505 4.499258 28 H 1.099948 5.170772 4.798862 5.892262 3.875565 29 H 4.921571 1.101310 4.508178 2.541304 5.414911 30 H 4.456342 4.774072 1.102979 2.709284 2.125888 31 H 4.989328 2.849692 2.812957 0.977368 4.141886 32 H 3.990430 5.491724 2.164618 4.066656 1.106685 33 H 1.948733 4.832585 5.535479 6.106157 5.111430 34 H 3.939535 2.145598 5.241860 4.217116 5.817555 35 H 6.039661 5.214082 1.909366 2.260814 3.210801 36 H 4.643758 7.077067 3.218506 5.601440 1.915721 37 H 6.512359 2.625455 6.897744 4.860024 7.724704 38 H 6.563721 2.774773 6.292564 4.193416 7.380167 39 H 5.618978 3.259672 4.989365 3.586582 6.066885 40 H 5.948680 3.314271 7.622592 6.108260 8.225521 41 H 6.198226 3.924659 8.334490 6.912672 8.694155 42 H 7.608203 4.505455 9.055732 7.243682 9.662970 43 H 6.362410 4.027526 7.235973 5.832070 8.043649 44 H 8.016877 4.632470 8.706213 6.752984 9.633605 45 H 7.525630 5.005135 9.111524 7.545055 9.492846 11 12 13 14 15 11 O 0.000000 12 O 4.723018 0.000000 13 C 4.071849 2.396809 0.000000 14 O 5.989712 6.781730 5.952404 0.000000 15 O 5.001597 7.673587 6.848594 2.855555 0.000000 16 C 5.964314 1.425475 2.899856 7.766939 8.922042 17 C 5.459353 2.788506 1.529649 7.168169 8.314514 18 O 4.310660 3.670803 1.431627 5.118667 6.173999 19 C 5.958485 2.399582 2.550493 8.222429 9.273380 20 C 6.810478 2.385966 4.305822 9.006748 10.032170 21 O 5.914153 4.123866 2.442386 7.899012 8.904243 22 O 7.346438 3.645877 3.788783 9.318751 10.564283 23 O 7.376474 2.891741 5.101627 8.935385 10.089971 24 H 2.465987 3.864728 2.620347 4.114775 4.306623 25 H 3.334013 4.569896 4.895133 4.297493 3.907624 26 H 4.856246 4.491226 4.430281 2.617567 4.047409 27 H 2.090484 3.861775 4.352852 6.234296 5.582659 28 H 2.092851 5.539915 5.591498 6.070663 4.620807 29 H 5.106243 2.077843 2.178127 5.174971 6.683259 30 H 4.389730 6.105491 4.779839 2.084794 2.562720 31 H 4.872994 4.254934 2.826600 3.414274 5.096655 32 H 4.827042 6.451447 6.232208 2.650124 2.072088 33 H 0.968318 5.145850 4.638386 6.945246 5.793875 34 H 3.310943 2.659588 1.101675 6.415108 6.852501 35 H 6.320500 6.522599 5.624357 0.973817 3.770633 36 H 5.098359 8.098226 7.433988 3.728305 0.970862 37 H 6.633166 2.085865 3.250558 7.534733 9.022955 38 H 6.214925 3.212665 2.143081 6.966329 8.471050 39 H 4.899692 4.298887 1.942515 5.842485 6.882076 40 H 5.544399 2.637697 2.825021 8.657307 9.380528 41 H 6.360526 2.532717 4.454305 9.286259 10.000738 42 H 7.678269 3.314494 4.881560 9.849908 10.977474 43 H 5.500955 4.235908 2.628493 8.253178 8.954787 44 H 7.523076 4.301951 3.910099 9.507299 10.736882 45 H 8.016062 3.725399 5.971945 9.809699 10.871631 16 17 18 19 20 16 C 0.000000 17 C 2.470847 0.000000 18 O 4.168708 2.398121 0.000000 19 C 1.536591 1.524018 3.774102 0.000000 20 C 1.518126 3.848881 5.640683 2.543048 0.000000 21 O 3.772570 1.437033 2.813370 2.459234 4.994295 22 O 2.420948 2.421332 4.811677 1.416745 2.968053 23 O 2.379980 4.844944 6.330753 3.753510 1.419949 24 H 4.991333 4.136244 2.327740 5.060770 6.221343 25 H 5.964013 6.307687 5.090744 6.701114 6.717749 26 H 5.577838 5.648545 4.217906 6.339096 6.641024 27 H 5.239521 5.643096 5.013089 5.730018 5.768841 28 H 6.932701 7.015774 5.891961 7.323187 7.546761 29 H 2.644535 2.794890 2.681677 3.324091 3.979449 30 H 7.142256 6.121452 3.831521 7.282541 8.456253 31 H 4.929248 3.831668 1.892604 5.045592 6.371420 32 H 7.733160 7.663923 5.883179 8.387860 8.690978 33 H 6.328914 5.900502 5.020248 6.244773 7.027669 34 H 3.334916 2.177478 2.083592 2.856522 4.524890 35 H 7.366966 6.698403 4.732634 7.795168 8.658489 36 H 9.409563 8.934912 6.879681 9.803327 10.428943 37 H 1.101510 2.715734 4.266275 2.160857 2.136581 38 H 2.721049 1.096664 2.584688 2.132211 4.142830 39 H 4.559632 2.360753 0.974286 3.851357 6.023120 40 H 2.154234 2.158671 4.138065 1.105907 2.761015 41 H 2.140024 4.185705 5.867102 2.860952 1.101707 42 H 2.132086 4.094439 6.176187 2.659052 1.099650 43 H 4.025878 1.963768 3.154026 2.650008 5.107980 44 H 3.225606 2.424217 4.742881 1.932121 3.908960 45 H 3.222097 5.680660 7.243587 4.467021 1.947845 21 22 23 24 25 21 O 0.000000 22 O 2.890208 0.000000 23 O 6.128297 4.150256 0.000000 24 H 4.770101 6.377705 6.675802 0.000000 25 H 7.317596 8.059255 6.626518 3.047754 0.000000 26 H 6.721174 7.506133 6.449707 3.062031 2.533434 27 H 6.507027 7.129477 6.031288 3.212100 2.359040 28 H 7.721156 8.737816 7.775429 3.699447 2.489081 29 H 4.113789 4.362411 4.164032 3.251229 4.369841 30 H 6.615154 8.462687 8.696858 2.610438 3.933954 31 H 4.534849 6.052901 6.676483 2.412599 4.460768 32 H 8.549052 9.678711 8.528153 3.958853 2.402872 33 H 6.261940 7.603939 7.668468 3.382617 4.051988 34 H 2.732420 4.173028 5.436136 2.556991 4.808516 35 H 7.428855 8.796564 8.596376 4.178773 4.737880 36 H 9.544619 11.135680 10.459536 4.842716 3.993168 37 H 4.051381 2.652036 2.512475 5.296152 6.252271 38 H 2.006431 2.609099 4.934924 4.539227 6.635119 39 H 2.260972 4.697981 6.848542 3.150580 6.026091 40 H 2.741278 2.084250 4.101859 5.115788 6.708269 41 H 5.217522 3.481160 2.095696 6.179810 6.564798 42 H 5.051008 2.525144 2.094441 7.046653 7.771234 43 H 0.973601 3.223276 6.337214 4.764629 7.294257 44 H 2.381594 0.972521 5.110034 6.524095 8.511849 45 H 6.901303 4.734760 0.968631 7.512357 7.281348 26 27 28 29 30 26 H 0.000000 27 H 4.366940 0.000000 28 H 4.824178 1.787687 0.000000 29 H 3.180069 4.644652 5.953947 0.000000 30 H 3.060885 5.223914 4.993116 4.796642 0.000000 31 H 2.803038 5.265114 5.922855 2.518097 2.726258 32 H 2.561049 4.609322 4.069612 5.544551 3.052027 33 H 5.763608 2.358887 2.311278 5.821373 5.325052 34 H 4.900287 3.797169 5.005482 3.060275 5.004920 35 H 2.641404 6.544820 6.614960 4.728637 2.403234 36 H 4.624377 5.585665 4.379196 7.299101 3.447127 37 H 5.424035 5.916075 7.543664 2.393593 7.147730 38 H 5.554755 6.317995 7.662922 2.612376 6.170106 39 H 5.157958 5.791528 6.645573 3.447278 4.473465 40 H 6.748001 5.371788 6.957798 3.988539 7.533648 41 H 6.894524 5.274317 7.055775 4.470951 8.576387 42 H 7.569120 6.777035 8.550070 4.711907 9.269008 43 H 7.030195 6.205860 7.384993 4.575445 6.801684 44 H 7.903103 7.566492 9.083730 4.806119 8.527761 45 H 7.281591 6.562491 8.308014 5.119436 9.580362 31 32 33 34 35 31 H 0.000000 32 H 4.643420 0.000000 33 H 5.766511 5.658010 0.000000 34 H 3.578410 6.348178 3.729824 0.000000 35 H 2.904766 3.443508 7.288509 6.231877 0.000000 36 H 5.909378 2.306531 5.788338 7.333312 4.664887 37 H 4.726583 7.780532 7.108964 3.961329 7.026941 38 H 3.609328 7.767544 6.757328 3.066225 6.371087 39 H 2.636596 6.765892 5.516551 2.458842 5.408671 40 H 5.580008 8.563502 5.670979 2.686519 8.333136 41 H 6.735462 8.707963 6.442113 4.401863 9.038341 42 H 7.034662 9.695441 7.860704 5.133365 9.434879 43 H 5.001499 8.664399 5.717972 2.504119 7.881675 44 H 6.141947 10.022937 7.771789 4.264824 8.963042 45 H 7.626791 9.261483 8.226336 6.215985 9.501366 36 37 38 39 40 36 H 0.000000 37 H 9.581731 0.000000 38 H 9.165264 2.502497 0.000000 39 H 7.605658 4.657584 2.542307 0.000000 40 H 9.830303 3.063432 3.050345 4.201593 0.000000 41 H 10.315438 3.037187 4.718665 6.259550 2.635663 42 H 11.411074 2.536987 4.314936 6.412695 2.929020 43 H 9.524011 4.531290 2.819261 2.657710 2.517841 44 H 11.342771 3.421909 2.619149 4.434253 2.443983 45 H 11.189949 3.427706 5.820001 7.744685 4.682199 41 42 43 44 45 41 H 0.000000 42 H 1.785863 0.000000 43 H 5.124661 5.199248 0.000000 44 H 4.330711 3.472683 2.748727 0.000000 45 H 2.331725 2.355595 7.046896 5.704443 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 1.388340 0.286823 0.037734 2 6 0 2.320348 1.462561 0.381062 3 8 0 0.131707 0.874435 -0.310001 4 6 0 2.010380 -0.522225 -1.102572 5 8 0 3.612589 0.964622 0.710207 6 6 0 1.812195 2.294801 1.549316 7 6 0 -1.012237 0.072798 -0.426819 8 6 0 3.443762 -0.950609 -0.748724 9 8 0 1.254489 -1.668016 -1.495501 10 6 0 4.264297 0.274803 -0.358417 11 8 0 1.500934 1.435421 2.642425 12 8 0 -2.054401 1.030783 -0.440230 13 6 0 -1.263508 -0.887170 0.760036 14 8 0 4.034426 -1.597002 -1.858961 15 8 0 5.511229 -0.133325 0.098308 16 6 0 -3.352805 0.500630 -0.695303 17 6 0 -2.678404 -1.458193 0.651276 18 8 0 -0.341166 -1.982048 0.769096 19 6 0 -3.750211 -0.386067 0.495053 20 6 0 -4.307818 1.661818 -0.905780 21 8 0 -2.954352 -2.348969 1.744636 22 8 0 -5.018373 -0.972921 0.261526 23 8 0 -4.029169 2.239826 -2.172475 24 1 0 1.291154 -0.330807 0.934348 25 1 0 2.381234 2.128871 -0.497613 26 1 0 2.057130 0.112649 -1.996977 27 1 0 0.924959 2.848141 1.213231 28 1 0 2.598880 3.015027 1.818178 29 1 0 -0.999052 -0.500417 -1.367104 30 1 0 3.419096 -1.612960 0.132892 31 1 0 0.859319 -2.059738 -0.691982 32 1 0 4.348631 0.957088 -1.225669 33 1 0 1.244500 1.995723 3.389380 34 1 0 -1.153724 -0.294710 1.682330 35 1 0 3.339154 -2.187903 -2.199185 36 1 0 5.995655 0.665482 0.362527 37 1 0 -3.348428 -0.112452 -1.610418 38 1 0 -2.720437 -2.105254 -0.233153 39 1 0 -0.767024 -2.690253 1.285162 40 1 0 -3.770448 0.245566 1.402610 41 1 0 -4.165683 2.384231 -0.086222 42 1 0 -5.334472 1.271633 -0.851313 43 1 0 -2.929678 -1.824039 2.564233 44 1 0 -5.077391 -1.744472 0.850611 45 1 0 -4.622732 2.996323 -2.289263 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4392461 0.1331497 0.1273893 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2304.5859677594 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) = -1297.86332130 A.U. after 10 cycles Convg = 0.9995D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001455799 RMS 0.000213568 Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D-01 RLast= 1.09D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00064 0.00232 0.00286 0.00459 0.00529 Eigenvalues --- 0.00585 0.00677 0.00842 0.01260 0.01338 Eigenvalues --- 0.01339 0.01348 0.01360 0.01372 0.01382 Eigenvalues --- 0.01391 0.01502 0.02756 0.02811 0.02926 Eigenvalues --- 0.02978 0.04312 0.04367 0.04521 0.04641 Eigenvalues --- 0.04670 0.04780 0.04812 0.04877 0.05077 Eigenvalues --- 0.05176 0.05221 0.05326 0.05415 0.05592 Eigenvalues --- 0.05752 0.05913 0.06068 0.06073 0.06153 Eigenvalues --- 0.06293 0.06364 0.06602 0.06819 0.06834 Eigenvalues --- 0.07165 0.07370 0.07887 0.07908 0.09154 Eigenvalues --- 0.09404 0.09880 0.10968 0.11137 0.11315 Eigenvalues --- 0.11870 0.12461 0.13274 0.13711 0.13789 Eigenvalues --- 0.14371 0.14859 0.15889 0.15992 0.15999 Eigenvalues --- 0.16004 0.16022 0.16062 0.16183 0.16557 Eigenvalues --- 0.16902 0.17422 0.18040 0.18348 0.19221 Eigenvalues --- 0.19305 0.19760 0.20571 0.21610 0.22076 Eigenvalues --- 0.22676 0.22898 0.25877 0.26494 0.26609 Eigenvalues --- 0.26786 0.27244 0.27633 0.27815 0.27864 Eigenvalues --- 0.29917 0.31702 0.33935 0.34161 0.34247 Eigenvalues --- 0.34332 0.34382 0.34463 0.34488 0.34510 Eigenvalues --- 0.34538 0.34592 0.34607 0.34651 0.34779 Eigenvalues --- 0.34885 0.37311 0.37618 0.38014 0.38304 Eigenvalues --- 0.39078 0.40728 0.41045 0.41428 0.41570 Eigenvalues --- 0.41623 0.41831 0.41876 0.42468 0.45774 Eigenvalues --- 0.50850 0.51174 0.51225 0.51276 0.51401 Eigenvalues --- 0.51413 0.51428 0.51804 0.633171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.39617 1.24836 -0.53872 -0.10322 -0.01720 DIIS coeff's: 0.02123 -0.02630 0.00453 0.04483 -0.02454 DIIS coeff's: -0.00514 Cosine: 0.810 > 0.500 Length: 0.903 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01358107 RMS(Int)= 0.00003377 Iteration 2 RMS(Cart)= 0.00006594 RMS(Int)= 0.00000708 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000708 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90850 0.00024 0.00032 -0.00070 -0.00039 2.90812 R2 2.70259 -0.00017 0.00062 -0.00085 -0.00023 2.70236 R3 2.89183 0.00041 0.00084 -0.00081 0.00002 2.89185 R4 2.06563 0.00008 0.00012 -0.00007 0.00004 2.06567 R5 2.68990 0.00013 -0.00038 0.00068 0.00029 2.69020 R6 2.87565 0.00006 -0.00049 0.00033 -0.00016 2.87550 R7 2.08705 -0.00005 -0.00008 0.00020 0.00012 2.08717 R8 2.64891 0.00029 0.00012 -0.00004 0.00008 2.64899 R9 2.90509 0.00009 -0.00049 0.00007 -0.00042 2.90467 R10 2.69814 -0.00030 0.00002 -0.00013 -0.00011 2.69804 R11 2.07458 0.00007 -0.00013 0.00005 -0.00008 2.07450 R12 2.70074 -0.00022 0.00000 -0.00042 -0.00041 2.70034 R13 2.69265 -0.00019 0.00011 0.00018 0.00028 2.69293 R14 2.07554 -0.00005 0.00005 -0.00007 -0.00003 2.07552 R15 2.07860 -0.00002 0.00016 -0.00021 -0.00005 2.07855 R16 2.67516 -0.00019 0.00058 -0.00030 0.00028 2.67544 R17 2.92346 0.00063 -0.00056 0.00004 -0.00052 2.92294 R18 2.08117 0.00012 -0.00032 0.00032 0.00000 2.08118 R19 2.88284 0.00016 -0.00066 0.00050 -0.00015 2.88269 R20 2.67203 -0.00002 -0.00034 0.00062 0.00029 2.67232 R21 2.08433 0.00003 -0.00004 0.00011 0.00007 2.08440 R22 1.84696 0.00013 -0.00018 0.00008 -0.00009 1.84686 R23 2.62530 -0.00019 0.00023 -0.00010 0.00013 2.62542 R24 2.09133 0.00008 -0.00007 0.00009 0.00002 2.09135 R25 1.82985 0.00001 -0.00011 0.00005 -0.00005 1.82980 R26 2.69376 0.00006 -0.00004 -0.00035 -0.00038 2.69338 R27 2.89062 -0.00013 0.00004 0.00010 0.00014 2.89076 R28 2.70538 -0.00022 -0.00011 0.00001 -0.00009 2.70529 R29 2.08186 0.00000 0.00009 0.00003 0.00013 2.08199 R30 1.84025 0.00003 -0.00013 -0.00004 -0.00016 1.84009 R31 1.83466 0.00000 -0.00004 0.00000 -0.00004 1.83462 R32 2.90374 0.00005 -0.00066 0.00063 -0.00003 2.90371 R33 2.86884 0.00016 -0.00072 0.00060 -0.00012 2.86873 R34 2.08155 -0.00001 0.00003 0.00007 0.00010 2.08165 R35 2.87998 -0.00006 0.00025 -0.00056 -0.00031 2.87967 R36 2.71560 -0.00004 -0.00020 0.00023 0.00002 2.71562 R37 2.07239 0.00001 -0.00003 0.00003 0.00000 2.07239 R38 1.84113 -0.00012 0.00008 -0.00013 -0.00005 1.84108 R39 2.67726 -0.00011 0.00010 0.00005 0.00015 2.67741 R40 2.08986 0.00001 0.00002 0.00008 0.00009 2.08995 R41 2.68331 -0.00028 0.00046 -0.00025 0.00022 2.68353 R42 2.08193 -0.00001 0.00009 -0.00011 -0.00002 2.08191 R43 2.07804 -0.00007 0.00011 -0.00009 0.00001 2.07805 R44 1.83984 0.00001 0.00004 -0.00008 -0.00004 1.83980 R45 1.83780 -0.00002 -0.00005 -0.00004 -0.00008 1.83772 R46 1.83045 0.00002 -0.00008 0.00004 -0.00005 1.83040 A1 1.84673 0.00008 -0.00059 0.00091 0.00034 1.84707 A2 1.90069 -0.00021 -0.00028 0.00034 0.00001 1.90071 A3 1.87811 -0.00021 0.00049 -0.00075 -0.00026 1.87785 A4 1.97492 -0.00012 0.00125 -0.00216 -0.00090 1.97401 A5 1.93208 0.00005 -0.00117 0.00187 0.00069 1.93277 A6 1.92691 0.00038 0.00026 -0.00013 0.00013 1.92705 A7 1.91144 0.00009 0.00085 -0.00126 -0.00044 1.91100 A8 1.96798 -0.00022 0.00115 -0.00100 0.00017 1.96815 A9 1.89313 0.00007 -0.00014 0.00048 0.00035 1.89348 A10 1.89331 0.00003 -0.00060 0.00081 0.00021 1.89352 A11 1.92300 -0.00005 -0.00041 0.00026 -0.00014 1.92286 A12 1.87470 0.00007 -0.00090 0.00076 -0.00015 1.87455 A13 2.09713 0.00146 -0.00008 0.00033 0.00025 2.09737 A14 1.93351 -0.00002 0.00036 -0.00045 -0.00011 1.93340 A15 1.99779 0.00052 0.00085 -0.00120 -0.00033 1.99746 A16 1.89510 -0.00017 -0.00014 0.00071 0.00057 1.89567 A17 1.91065 -0.00031 -0.00044 0.00069 0.00026 1.91091 A18 1.88491 0.00007 0.00008 0.00007 0.00016 1.88507 A19 1.83633 -0.00011 -0.00081 0.00027 -0.00054 1.83579 A20 1.99317 -0.00011 0.00017 -0.00034 -0.00018 1.99299 A21 1.90928 0.00000 -0.00079 0.00081 0.00002 1.90929 A22 1.88637 -0.00004 -0.00016 0.00006 -0.00010 1.88628 A23 1.88276 0.00003 0.00049 -0.00054 -0.00005 1.88270 A24 1.94136 0.00001 0.00036 -0.00036 -0.00001 1.94134 A25 1.94296 -0.00002 0.00042 -0.00054 -0.00012 1.94283 A26 1.89933 0.00002 -0.00029 0.00057 0.00027 1.89960 A27 1.78705 -0.00006 0.00064 -0.00055 0.00008 1.78713 A28 2.00808 0.00028 -0.00143 0.00169 0.00027 2.00835 A29 1.93804 -0.00019 0.00065 -0.00126 -0.00062 1.93741 A30 1.88348 -0.00032 0.00018 -0.00042 -0.00025 1.88323 A31 1.93151 -0.00012 -0.00008 0.00023 0.00016 1.93168 A32 1.91132 0.00035 0.00009 0.00026 0.00036 1.91168 A33 1.91406 0.00003 0.00033 0.00011 0.00042 1.91448 A34 1.91362 0.00004 -0.00063 0.00081 0.00018 1.91380 A35 1.90759 -0.00002 -0.00003 0.00006 0.00003 1.90763 A36 1.92135 -0.00009 -0.00019 -0.00067 -0.00085 1.92050 A37 1.86492 0.00006 0.00064 -0.00059 0.00004 1.86496 A38 1.94166 -0.00001 -0.00007 0.00025 0.00018 1.94185 A39 1.88539 0.00005 0.00025 -0.00078 -0.00054 1.88486 A40 1.91107 0.00015 -0.00042 0.00100 0.00058 1.91165 A41 1.88102 0.00001 -0.00041 0.00038 -0.00003 1.88099 A42 1.89983 -0.00006 0.00028 -0.00020 0.00009 1.89992 A43 1.90805 -0.00005 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1.88899 A62 1.97707 -0.00007 0.00001 0.00034 0.00035 1.97743 A63 1.93363 0.00004 -0.00079 0.00042 -0.00038 1.93325 A64 1.88920 -0.00002 0.00063 -0.00056 0.00006 1.88926 A65 1.95953 -0.00007 -0.00073 0.00071 -0.00003 1.95950 A66 1.88121 0.00012 0.00052 -0.00045 0.00007 1.88128 A67 1.81368 0.00001 0.00053 -0.00063 -0.00010 1.81358 A68 1.85216 0.00020 0.00043 -0.00039 0.00004 1.85219 A69 1.87913 0.00008 0.00066 -0.00038 0.00028 1.87941 A70 1.92074 -0.00004 -0.00005 -0.00052 -0.00057 1.92017 A71 1.88692 -0.00005 -0.00032 0.00065 0.00032 1.88724 A72 1.93373 0.00003 -0.00024 0.00015 -0.00010 1.93363 A73 1.90767 -0.00005 -0.00007 -0.00005 -0.00011 1.90756 A74 1.93422 0.00002 0.00004 0.00014 0.00019 1.93441 A75 1.88766 -0.00007 -0.00009 -0.00010 -0.00019 1.88747 A76 1.89363 -0.00007 0.00060 -0.00082 -0.00022 1.89341 A77 1.88499 0.00008 -0.00059 0.00063 0.00004 1.88503 A78 1.95128 0.00005 0.00024 -0.00025 -0.00001 1.95127 A79 1.95178 0.00000 -0.00001 0.00017 0.00015 1.95193 A80 1.89259 0.00001 -0.00012 0.00036 0.00022 1.89281 A81 1.87697 0.00000 -0.00008 0.00015 0.00007 1.87704 A82 1.85783 0.00005 -0.00034 0.00049 0.00015 1.85798 A83 1.88096 0.00006 -0.00033 0.00046 0.00013 1.88109 D1 -3.11730 0.00004 0.00063 -0.00097 -0.00033 -3.11763 D2 1.05601 0.00008 0.00005 -0.00045 -0.00041 1.05560 D3 -1.01799 0.00008 0.00056 -0.00111 -0.00056 -1.01854 D4 -0.98918 -0.00017 0.00161 -0.00283 -0.00120 -0.99038 D5 -3.09906 -0.00013 0.00103 -0.00231 -0.00128 -3.10033 D6 1.11013 -0.00013 0.00154 -0.00297 -0.00143 1.10871 D7 1.09978 0.00005 0.00205 -0.00323 -0.00118 1.09860 D8 -1.01009 0.00008 0.00146 -0.00271 -0.00125 -1.01134 D9 -3.08409 0.00008 0.00197 -0.00337 -0.00141 -3.08549 D10 -2.92647 0.00101 0.00089 0.01688 0.01776 -2.90871 D11 1.27696 0.00128 0.00092 0.01710 0.01803 1.29499 D12 -0.89663 0.00083 0.00056 0.01744 0.01800 -0.87863 D13 0.94510 0.00001 -0.00142 0.00184 0.00041 0.94551 D14 3.11559 -0.00002 -0.00107 0.00149 0.00042 3.11600 D15 -1.12205 0.00004 -0.00165 0.00158 -0.00008 -1.12213 D16 2.99349 -0.00011 -0.00158 0.00189 0.00030 2.99378 D17 -1.11922 -0.00013 -0.00122 0.00153 0.00031 -1.11891 D18 0.92633 -0.00007 -0.00181 0.00163 -0.00019 0.92615 D19 -1.11330 0.00017 -0.00199 0.00263 0.00063 -1.11267 D20 1.05719 0.00014 -0.00164 0.00228 0.00064 1.05783 D21 3.10273 0.00020 -0.00223 0.00237 0.00015 3.10288 D22 1.09167 0.00017 -0.00044 0.00098 0.00052 1.09219 D23 -3.03695 -0.00002 0.00113 -0.00053 0.00059 -3.03637 D24 -0.98932 0.00005 -0.00056 0.00101 0.00045 -0.98887 D25 0.88579 -0.00000 -0.00211 0.00281 0.00070 0.88648 D26 -1.23045 0.00001 -0.00196 0.00273 0.00076 -1.22969 D27 3.00177 -0.00001 -0.00178 0.00231 0.00052 3.00229 D28 -1.23440 -0.00000 -0.00351 0.00449 0.00099 -1.23341 D29 2.93254 0.00001 -0.00336 0.00441 0.00106 2.93360 D30 0.88158 -0.00001 -0.00318 0.00399 0.00082 0.88240 D31 2.97049 0.00000 -0.00218 0.00331 0.00113 2.97162 D32 0.85425 0.00001 -0.00203 0.00323 0.00120 0.85544 D33 -1.19671 -0.00001 -0.00185 0.00281 0.00096 -1.19575 D34 2.89718 0.00086 0.01232 -0.01445 -0.00213 2.89505 D35 0.85921 0.00114 0.01240 -0.01441 -0.00200 0.85721 D36 -1.32400 0.00060 0.01287 -0.01506 -0.00218 -1.32619 D37 -0.94441 0.00009 -0.00023 0.00129 0.00106 -0.94335 D38 -3.05597 0.00016 0.00019 0.00154 0.00173 -3.05423 D39 1.09464 0.00016 0.00070 0.00067 0.00137 1.09601 D40 3.11946 -0.00035 -0.00128 0.00265 0.00137 3.12083 D41 1.00790 -0.00028 -0.00085 0.00290 0.00204 1.00994 D42 -1.12468 -0.00028 -0.00034 0.00203 0.00169 -1.12299 D43 1.12893 -0.00009 -0.00015 0.00194 0.00179 1.13071 D44 -0.98263 -0.00002 0.00027 0.00218 0.00246 -0.98017 D45 -3.11521 -0.00002 0.00079 0.00132 0.00210 -3.11311 D46 -0.64199 -0.00009 -0.00271 -0.00792 -0.01064 -0.65263 D47 1.54059 0.00003 -0.00197 -0.00886 -0.01082 1.52977 D48 -2.72091 -0.00010 -0.00249 -0.00830 -0.01079 -2.73170 D49 -1.08262 0.00004 -0.00023 0.00091 0.00068 -1.08194 D50 3.12670 0.00001 0.00043 0.00041 0.00084 3.12754 D51 1.00856 -0.00001 0.00054 0.00008 0.00062 1.00918 D52 3.06930 -0.00001 0.00269 -0.00648 -0.00380 3.06550 D53 -1.13128 -0.00005 0.00221 -0.00611 -0.00391 -1.13519 D54 0.99018 -0.00003 0.00232 -0.00600 -0.00366 0.98651 D55 3.03087 -0.00018 0.00131 -0.00158 -0.00025 3.03062 D56 -1.12680 -0.00004 0.00009 -0.00011 -0.00002 -1.12682 D57 0.96425 0.00013 0.00027 0.00008 0.00036 0.96460 D58 2.92317 -0.00012 0.00049 -0.00043 0.00007 2.92324 D59 -1.27149 -0.00017 0.00110 -0.00150 -0.00040 -1.27189 D60 0.83343 -0.00013 0.00071 -0.00086 -0.00015 0.83328 D61 0.94079 0.00001 0.00040 -0.00042 -0.00001 0.94078 D62 3.02932 -0.00004 0.00101 -0.00149 -0.00048 3.02884 D63 -1.14895 0.00000 0.00062 -0.00085 -0.00023 -1.14918 D64 -1.16296 0.00013 0.00033 -0.00060 -0.00027 -1.16323 D65 0.92557 0.00008 0.00094 -0.00167 -0.00073 0.92483 D66 3.03049 0.00013 0.00054 -0.00103 -0.00048 3.03001 D67 0.97259 -0.00004 0.00074 -0.00201 -0.00127 0.97132 D68 3.02965 0.00002 -0.00010 -0.00110 -0.00120 3.02844 D69 -1.11039 -0.00001 0.00022 -0.00172 -0.00150 -1.11189 D70 3.07948 -0.00004 0.00004 -0.00136 -0.00132 3.07816 D71 -1.14665 0.00003 -0.00080 -0.00045 -0.00125 -1.14790 D72 0.99650 -0.00001 -0.00048 -0.00108 -0.00155 0.99495 D73 -1.09311 -0.00006 0.00024 -0.00180 -0.00156 -1.09467 D74 0.96395 0.00000 -0.00060 -0.00089 -0.00149 0.96245 D75 3.10709 -0.00003 -0.00028 -0.00151 -0.00179 3.10531 D76 -0.75702 0.00003 -0.00252 0.00056 -0.00196 -0.75898 D77 -2.86417 0.00003 -0.00240 0.00034 -0.00205 -2.86622 D78 1.35511 0.00002 -0.00302 0.00134 -0.00168 1.35342 D79 -1.03640 0.00006 -0.00041 0.00026 -0.00015 -1.03655 D80 -3.11220 -0.00010 0.00042 -0.00103 -0.00061 -3.11280 D81 1.05006 0.00001 -0.00034 0.00037 0.00003 1.05009 D82 1.16731 0.00018 -0.00105 0.00048 -0.00058 1.16674 D83 -2.97933 0.00019 -0.00159 0.00105 -0.00054 -2.97987 D84 -0.91211 0.00015 -0.00157 0.00086 -0.00071 -0.91282 D85 -0.91353 0.00000 0.00031 0.00009 0.00041 -0.91313 D86 -3.13367 0.00012 0.00196 -0.00148 0.00047 -3.13320 D87 1.17156 0.00009 0.00139 -0.00064 0.00075 1.17232 D88 -3.04365 -0.00030 0.00005 0.00086 0.00092 -3.04273 D89 1.01939 -0.00018 0.00170 -0.00072 0.00098 1.02038 D90 -0.95856 -0.00021 0.00113 0.00013 0.00127 -0.95729 D91 1.13651 -0.00009 0.00053 -0.00006 0.00047 1.13698 D92 -1.08363 0.00003 0.00218 -0.00164 0.00054 -1.08309 D93 -3.06158 0.00001 0.00161 -0.00079 0.00082 -3.06076 D94 -2.75330 -0.00016 -0.00002 0.00048 0.00047 -2.75283 D95 -0.65463 0.00004 0.00031 0.00002 0.00033 -0.65430 D96 1.45549 -0.00015 -0.00010 0.00067 0.00057 1.45606 D97 -0.99652 0.00005 0.00116 0.00012 0.00128 -0.99524 D98 -3.10583 -0.00001 0.00109 0.00047 0.00156 -3.10427 D99 1.06262 0.00001 0.00127 0.00021 0.00147 1.06409 D100 -3.08481 0.00006 0.00148 -0.00034 0.00114 -3.08366 D101 1.08907 -0.00001 0.00141 0.00001 0.00142 1.09049 D102 -1.02567 0.00002 0.00158 -0.00025 0.00133 -1.02434 D103 1.10204 0.00006 0.00130 0.00033 0.00162 1.10366 D104 -1.00727 -0.00000 0.00122 0.00068 0.00190 -1.00537 D105 -3.12201 0.00002 0.00140 0.00042 0.00181 -3.12020 D106 1.26909 -0.00001 -0.00172 0.00214 0.00042 1.26951 D107 -0.85069 0.00002 -0.00230 0.00298 0.00068 -0.85001 D108 -2.89878 0.00000 -0.00214 0.00265 0.00052 -2.89826 D109 -2.92689 -0.00003 -0.00164 0.00248 0.00083 -2.92605 D110 1.23652 -0.00001 -0.00222 0.00332 0.00109 1.23761 D111 -0.81157 -0.00002 -0.00206 0.00299 0.00093 -0.81064 D112 -0.82425 0.00001 -0.00142 0.00178 0.00036 -0.82388 D113 -2.94402 0.00003 -0.00200 0.00262 0.00062 -2.94340 D114 1.29108 0.00002 -0.00184 0.00230 0.00046 1.29154 D115 0.93537 -0.00006 -0.00101 -0.00029 -0.00131 0.93407 D116 3.03651 -0.00003 -0.00080 -0.00108 -0.00188 3.03463 D117 -1.11032 -0.00002 -0.00095 -0.00083 -0.00178 -1.11210 D118 -3.14133 -0.00012 -0.00270 0.00115 -0.00155 3.14031 D119 -1.04019 -0.00010 -0.00249 0.00037 -0.00213 -1.04231 D120 1.09617 -0.00008 -0.00265 0.00062 -0.00203 1.09414 D121 -1.15430 -0.00007 -0.00215 0.00050 -0.00165 -1.15595 D122 0.94684 -0.00004 -0.00194 -0.00028 -0.00222 0.94462 D123 3.08320 -0.00003 -0.00209 -0.00003 -0.00213 3.08107 D124 1.11604 -0.00005 0.00069 -0.00263 -0.00193 1.11411 D125 -1.11370 0.00007 0.00192 -0.00399 -0.00208 -1.11579 D126 3.14137 -0.00005 0.00134 -0.00343 -0.00209 3.13928 D127 2.78949 0.00010 0.00048 0.00246 0.00294 2.79242 D128 0.71329 0.00000 -0.00015 0.00316 0.00301 0.71631 D129 -1.40752 0.00003 0.00008 0.00302 0.00310 -1.40443 D130 -3.11173 0.00007 -0.00203 0.00477 0.00273 -3.10900 D131 -1.02799 -0.00003 -0.00120 0.00354 0.00233 -1.02566 D132 1.09806 0.00002 -0.00126 0.00395 0.00271 1.10077 Item Value Threshold Converged? Maximum Force 0.001456 0.002500 YES RMS Force 0.000214 0.001667 YES Maximum Displacement 0.054151 0.010000 NO RMS Displacement 0.013593 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538909 0.000000 3 O 1.430029 2.369350 0.000000 4 C 1.530302 2.497178 2.470658 0.000000 5 O 2.420098 1.423591 3.628309 2.839830 0.000000 6 C 2.548730 1.521648 2.880762 3.873861 2.390825 7 C 2.454567 3.698223 1.401784 3.162443 4.843716 8 C 2.524512 2.891615 3.806152 1.537084 2.413777 9 O 2.487694 3.802003 3.020093 1.427740 4.166029 10 C 2.902667 2.394918 4.175796 2.503956 1.428956 11 O 2.849388 2.405466 3.303016 4.257204 2.900474 12 O 3.554411 4.468998 2.195774 4.406248 5.780283 13 C 2.988205 4.292879 2.488958 3.798735 5.207317 14 O 3.761344 4.160630 4.871368 2.413390 3.652174 15 O 4.143813 3.578867 5.487680 3.721239 2.276855 16 C 4.802287 5.850769 3.525724 5.483407 7.118068 17 C 4.467505 5.787453 3.776704 5.109079 6.733491 18 O 2.945038 4.362836 3.089746 3.360659 4.923830 19 C 5.202623 6.339020 4.160674 5.992008 7.481245 20 C 5.934957 6.751586 4.547937 6.692900 8.110589 21 O 5.358210 6.636484 4.912596 6.025572 7.415133 22 O 6.532940 7.726009 5.501201 7.187117 8.850012 23 O 6.168734 6.889932 4.758868 6.728980 8.268650 24 H 1.093105 2.140098 2.084938 2.168757 2.666552 25 H 2.160123 1.104485 2.583199 2.743881 2.081078 26 H 2.149274 2.747510 2.670266 1.097777 3.237378 27 H 2.855525 2.135134 2.615940 4.230115 3.320496 28 H 3.475242 2.133651 3.898428 4.624697 2.542066 29 H 2.880340 4.237891 2.069944 3.031937 5.269311 30 H 2.782874 3.276467 4.145915 2.167934 2.649713 31 H 2.516087 3.962217 3.052526 1.963596 4.321102 32 H 3.287982 2.636554 4.316572 2.770305 2.070977 33 H 3.766141 3.239007 4.024938 5.207328 3.719974 34 H 3.081565 4.089366 2.643497 4.231966 5.010148 35 H 3.865771 4.585453 4.820798 2.397672 4.299057 36 H 4.633745 3.761134 5.906078 4.409112 2.426791 37 H 5.032224 6.212620 3.844411 5.408894 7.417718 38 H 4.762663 6.202195 4.126021 5.082229 7.096818 39 H 3.881080 5.243705 4.007284 4.276389 5.723382 40 H 5.337445 6.284537 4.309638 6.358671 7.440451 41 H 5.936683 6.560628 4.559630 6.903266 7.939938 42 H 6.852223 7.751541 5.507225 7.572085 9.083550 43 H 5.427292 6.550107 4.990241 6.303049 7.331684 44 H 6.826691 8.068683 5.945833 7.469469 9.095649 45 H 6.990959 7.595305 5.568664 7.601511 8.997111 6 7 8 9 10 6 C 0.000000 7 C 4.092531 0.000000 8 C 4.298667 4.588909 0.000000 9 O 5.028169 3.062072 2.421828 0.000000 10 C 3.705603 5.284331 1.525455 3.758652 0.000000 11 O 1.425038 4.181446 4.580169 5.178949 4.241041 12 O 4.519754 1.415781 5.855479 4.405485 6.365207 13 C 4.473618 1.546753 4.953252 3.495843 5.759165 14 O 5.630043 5.515226 1.414131 2.805929 2.409349 15 O 4.656760 6.549544 2.378701 4.797035 1.389313 16 C 5.898846 2.394635 6.956140 5.166708 7.631127 17 C 5.898255 2.506511 6.312602 4.514370 7.229659 18 O 4.831546 2.469817 4.220727 2.822974 5.255395 19 C 6.243693 2.925550 7.331462 5.558310 8.088434 20 C 6.614678 3.689981 8.184977 6.517143 8.702125 21 O 6.627918 3.788158 7.021124 5.389418 7.964196 22 O 7.660374 4.196876 8.532160 6.573373 9.389477 23 O 6.925765 4.104589 8.251375 6.606362 8.718173 24 H 2.746833 2.700182 2.801471 2.773778 3.296748 25 H 2.130886 3.971484 3.266416 4.083724 2.645826 26 H 4.171147 3.460552 2.147314 2.016067 2.754887 27 H 1.098316 3.751451 4.961954 5.275273 4.499017 28 H 1.099920 5.162950 4.799271 5.891933 3.875522 29 H 4.918230 1.101313 4.516156 2.549115 5.424269 30 H 4.458384 4.776210 1.103016 2.708583 2.125880 31 H 4.991510 2.864567 2.807426 0.977319 4.137602 32 H 3.990170 5.499084 2.164278 4.067458 1.106693 33 H 1.948877 4.820001 5.536146 6.107627 5.110097 34 H 3.910192 2.145309 5.248218 4.240840 5.812267 35 H 6.040625 5.227168 1.909701 2.263616 3.210663 36 H 4.644155 7.078351 3.218252 5.601303 1.915797 37 H 6.504973 2.626125 6.906414 4.871265 7.732873 38 H 6.546030 2.775351 6.306792 4.222416 7.387942 39 H 5.594996 3.259074 5.005178 3.624086 6.070521 40 H 5.925522 3.315756 7.630788 6.130801 8.224282 41 H 6.185375 3.924114 8.335070 6.919415 8.690625 42 H 7.595521 4.505577 9.061073 7.254802 9.664988 43 H 6.327486 4.026472 7.245851 5.864017 8.039047 44 H 7.993634 4.633275 8.719329 6.781310 9.637516 45 H 7.523505 5.004602 9.111252 7.543162 9.494222 11 12 13 14 15 11 O 0.000000 12 O 4.712768 0.000000 13 C 4.043346 2.396474 0.000000 14 O 5.990837 6.787719 5.970217 0.000000 15 O 5.001074 7.673452 6.846946 2.855050 0.000000 16 C 5.948128 1.425274 2.899737 7.778700 8.923603 17 C 5.428107 2.788356 1.529723 7.190763 8.314567 18 O 4.281060 3.670316 1.431577 5.143836 6.174894 19 C 5.932513 2.399787 2.550717 8.239724 9.272563 20 C 6.798458 2.385720 4.305397 9.014015 10.032346 21 O 5.874564 4.123411 2.442141 7.925472 8.901438 22 O 7.319214 3.645680 3.788855 9.338510 10.564491 23 O 7.372500 2.891668 5.101425 8.939018 10.093604 24 H 2.466873 3.862777 2.613185 4.115119 4.304408 25 H 3.334167 4.569699 4.891076 4.295384 3.907596 26 H 4.857089 4.497978 4.446756 2.616683 4.048499 27 H 2.090594 3.851451 4.330381 6.233246 5.582813 28 H 2.092874 5.531065 5.569481 6.070095 4.621490 29 H 5.095103 2.078084 2.178151 5.188794 6.690205 30 H 4.392576 6.107310 4.786360 2.085081 2.561670 31 H 4.875510 4.269453 2.859573 3.409504 5.089743 32 H 4.826856 6.454786 6.236649 2.648234 2.072263 33 H 0.968291 5.136178 4.607773 6.945848 5.791734 34 H 3.277396 2.659210 1.101743 6.428009 6.845203 35 H 6.322923 6.531727 5.649111 0.973731 3.769780 36 H 5.097661 8.097544 7.429126 3.727389 0.970841 37 H 6.618547 2.085843 3.251190 7.550153 9.029206 38 H 6.186492 3.213287 2.143192 6.992955 8.475485 39 H 4.864683 4.298350 1.942477 5.871423 6.882036 40 H 5.518479 2.639022 2.826047 8.672572 9.377122 41 H 6.348954 2.532014 4.453276 9.289349 9.996417 42 H 7.661999 3.314219 4.881128 9.860760 10.977991 43 H 5.457621 4.235055 2.627333 8.274829 8.946648 44 H 7.491772 4.302322 3.911341 9.532172 10.737775 45 H 8.012035 3.724379 5.971144 9.810258 10.872747 16 17 18 19 20 16 C 0.000000 17 C 2.470954 0.000000 18 O 4.168336 2.397875 0.000000 19 C 1.536576 1.523856 3.773907 0.000000 20 C 1.518064 3.848723 5.640125 2.542845 0.000000 21 O 3.772622 1.437046 2.813221 2.459086 4.993937 22 O 2.420522 2.421183 4.811061 1.416826 2.968061 23 O 2.379858 4.844964 6.330384 3.753267 1.420063 24 H 4.987057 4.128429 2.315808 5.056244 6.219002 25 H 5.965659 6.305703 5.089910 6.698151 6.717685 26 H 5.590281 5.668984 4.239800 6.354776 6.648401 27 H 5.226285 5.619426 4.993695 5.707732 5.757661 28 H 6.920825 6.992178 5.872009 7.301157 7.536232 29 H 2.645144 2.795391 2.681008 3.324524 3.980116 30 H 7.145128 6.128459 3.840148 7.288331 8.458088 31 H 4.946708 3.864256 1.932925 5.073125 6.386420 32 H 7.740492 7.671884 5.892204 8.393264 8.695180 33 H 6.311677 5.864979 4.988304 6.215027 7.015422 34 H 3.334768 2.177689 2.083927 2.857205 4.524218 35 H 7.382687 6.728750 4.765755 7.819075 8.669167 36 H 9.410159 8.931463 6.877145 9.799460 10.428431 37 H 1.101561 2.716595 4.266593 2.160744 2.136417 38 H 2.722102 1.096664 2.583878 2.132121 4.143828 39 H 4.559166 2.360294 0.974259 3.850993 6.022467 40 H 2.154499 2.158482 4.138755 1.105956 2.760491 41 H 2.139800 4.185178 5.865993 2.861074 1.101697 42 H 2.132069 4.094221 6.175640 2.658463 1.099657 43 H 4.026023 1.963810 3.152857 2.650848 5.107803 44 H 3.225750 2.425291 4.743836 1.932265 3.908597 45 H 3.221993 5.680718 7.242741 4.467023 1.948014 21 22 23 24 25 21 O 0.000000 22 O 2.891102 0.000000 23 O 6.128217 4.149459 0.000000 24 H 4.761964 6.371681 6.673732 0.000000 25 H 7.311355 8.057824 6.632607 3.047756 0.000000 26 H 6.742360 7.523710 6.454911 3.062394 2.533429 27 H 6.476886 7.107719 6.030319 3.212210 2.359181 28 H 7.688903 8.715818 7.775685 3.699609 2.488463 29 H 4.114246 4.361780 4.164794 3.242052 4.381455 30 H 6.624183 8.468150 8.696857 2.610651 3.934262 31 H 4.572881 6.078830 6.683283 2.413957 4.462329 32 H 8.554482 9.686431 8.535917 3.958324 2.402604 33 H 6.215266 7.572330 7.666136 3.384347 4.052117 34 H 2.732007 4.174075 5.435683 2.555179 4.795894 35 H 7.465168 8.823049 8.600861 4.180512 4.737190 36 H 9.536427 11.132886 10.464554 4.840740 3.993726 37 H 4.052448 2.650488 2.511945 5.290064 6.260494 38 H 2.006364 2.608004 4.936143 4.528885 6.639524 39 H 2.260813 4.697334 6.848043 3.139733 6.023552 40 H 2.740124 2.084491 4.101737 5.115377 6.700896 41 H 5.216621 3.482364 2.095778 6.179157 6.558258 42 H 5.050651 2.525011 2.094650 7.043301 7.771116 43 H 0.973580 3.226270 6.337133 4.757664 7.281803 44 H 2.383656 0.972477 5.109421 6.518539 8.510024 45 H 6.901308 4.735201 0.968605 7.510014 7.284063 26 27 28 29 30 26 H 0.000000 27 H 4.366253 0.000000 28 H 4.824119 1.787827 0.000000 29 H 3.200409 4.641153 5.952784 0.000000 30 H 3.060800 5.225178 4.995451 4.797242 0.000000 31 H 2.803893 5.268371 5.924192 2.523035 2.718265 32 H 2.562990 4.609227 4.068975 5.560717 3.051821 33 H 5.764791 2.360446 2.310067 5.810454 5.327428 34 H 4.909890 3.766570 4.974439 3.060227 5.011977 35 H 2.641453 6.545087 6.615545 4.743916 2.403093 36 H 4.625918 5.586394 4.380121 7.306958 3.446449 37 H 5.441619 5.907808 7.537464 2.394782 7.150535 38 H 5.580501 6.299859 7.645476 2.613524 6.176207 39 H 5.181004 5.768245 6.620605 3.446596 4.483633 40 H 6.760518 5.345954 6.931324 3.989914 7.541147 41 H 6.896598 5.259328 7.040564 4.470940 8.577650 42 H 7.579553 6.762846 8.536233 4.712760 9.271768 43 H 7.046160 6.170396 7.345944 4.575102 6.809595 44 H 7.924216 7.541822 9.058138 4.807050 8.536083 45 H 7.283138 6.560097 8.306434 5.119750 9.579000 31 32 33 34 35 31 H 0.000000 32 H 4.641169 0.000000 33 H 5.770469 5.656761 0.000000 34 H 3.611715 6.344016 3.693418 0.000000 35 H 2.901266 3.442747 7.290819 6.252451 0.000000 36 H 5.903468 2.306769 5.785655 7.321350 4.663919 37 H 4.739522 7.794911 7.093409 3.961858 7.045138 38 H 3.636640 7.782385 6.725153 3.066415 6.404795 39 H 2.676866 6.774564 5.477166 2.459414 5.447050 40 H 5.610967 8.564183 5.640294 2.688130 8.355659 41 H 6.752069 8.705218 6.430636 4.400521 9.045689 42 H 7.052243 9.701125 7.842936 5.132645 9.449934 43 H 5.039708 8.662906 5.666318 2.502620 7.913637 44 H 6.173333 10.031923 7.734418 4.266566 8.995960 45 H 7.633063 9.265537 8.224347 6.214578 9.503027 36 37 38 39 40 36 H 0.000000 37 H 9.588090 0.000000 38 H 9.167326 2.504468 0.000000 39 H 7.601058 4.657754 2.540793 0.000000 40 H 9.822767 3.063572 3.050203 4.201905 0.000000 41 H 10.309521 3.036914 4.719204 6.258479 2.635602 42 H 11.410330 2.537030 4.315930 6.412002 2.927332 43 H 9.509454 4.532330 2.819223 2.656881 2.517649 44 H 11.339610 3.421917 2.619531 4.435161 2.443102 45 H 11.192294 3.427735 5.821615 7.743930 4.681733 41 42 43 44 45 41 H 0.000000 42 H 1.786001 0.000000 43 H 5.123885 5.199327 0.000000 44 H 4.330902 3.471784 2.752637 0.000000 45 H 2.331095 2.356878 7.046726 5.704657 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 1.388301 0.282707 0.032994 2 6 0 2.314069 1.455157 0.402528 3 8 0 0.132116 0.871768 -0.313402 4 6 0 2.020055 -0.504248 -1.117402 5 8 0 3.605443 0.955006 0.732397 6 6 0 1.795272 2.266341 1.580764 7 6 0 -1.012783 0.071502 -0.430781 8 6 0 3.452254 -0.934422 -0.761897 9 8 0 1.269899 -1.645016 -1.534961 10 6 0 4.266478 0.285739 -0.343257 11 8 0 1.479752 1.388019 2.657671 12 8 0 -2.054277 1.030486 -0.439584 13 6 0 -1.263381 -0.891682 0.753247 14 8 0 4.053133 -1.557441 -1.880181 15 8 0 5.510887 -0.127966 0.115530 16 6 0 -3.353478 0.502704 -0.694393 17 6 0 -2.679000 -1.461194 0.644933 18 8 0 -0.342297 -1.987586 0.756906 19 6 0 -3.750334 -0.388212 0.492973 20 6 0 -4.307560 1.665648 -0.898867 21 8 0 -2.953781 -2.354428 1.736597 22 8 0 -5.018729 -0.973871 0.257233 23 8 0 -4.030602 2.247633 -2.164239 24 1 0 1.287854 -0.350654 0.918230 25 1 0 2.379505 2.136432 -0.464345 26 1 0 2.070331 0.145800 -2.000592 27 1 0 0.908323 2.821986 1.247781 28 1 0 2.577699 2.984581 1.866709 29 1 0 -1.001083 -0.498543 -1.373013 30 1 0 3.423898 -1.613413 0.106901 31 1 0 0.879171 -2.057092 -0.739551 32 1 0 4.355660 0.983396 -1.197711 33 1 0 1.219734 1.935195 3.413036 34 1 0 -1.151522 -0.302064 1.677192 35 1 0 3.363300 -2.145532 -2.235755 36 1 0 5.991683 0.666955 0.397430 37 1 0 -3.351506 -0.106861 -1.611924 38 1 0 -2.722785 -2.106207 -0.240907 39 1 0 -0.768154 -2.697211 1.270966 40 1 0 -3.770137 0.239907 1.403035 41 1 0 -4.162591 2.385010 -0.077138 42 1 0 -5.334568 1.276488 -0.843592 43 1 0 -2.925664 -1.831906 2.557596 44 1 0 -5.079158 -1.746068 0.845256 45 1 0 -4.621684 3.006739 -2.276386 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4397127 0.1328888 0.1275518 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2304.3307475628 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) = -1297.86333705 A.U. after 9 cycles Convg = 0.8951D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000616467 RMS 0.000132681 Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.73D-01 RLast= 3.98D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00141 0.00240 0.00298 0.00446 0.00537 Eigenvalues --- 0.00581 0.00676 0.00848 0.01135 0.01332 Eigenvalues --- 0.01340 0.01350 0.01362 0.01370 0.01382 Eigenvalues --- 0.01390 0.01514 0.02756 0.02820 0.02930 Eigenvalues --- 0.02990 0.04323 0.04371 0.04516 0.04639 Eigenvalues --- 0.04669 0.04779 0.04825 0.04893 0.05033 Eigenvalues --- 0.05179 0.05224 0.05319 0.05414 0.05591 Eigenvalues --- 0.05727 0.05918 0.06066 0.06074 0.06118 Eigenvalues --- 0.06314 0.06381 0.06599 0.06770 0.06817 Eigenvalues --- 0.07198 0.07379 0.07867 0.07916 0.09111 Eigenvalues --- 0.09451 0.10223 0.10967 0.11209 0.11354 Eigenvalues --- 0.11737 0.12166 0.13706 0.13792 0.13813 Eigenvalues --- 0.14370 0.15115 0.15783 0.15989 0.15999 Eigenvalues --- 0.16005 0.16016 0.16060 0.16223 0.16582 Eigenvalues --- 0.16912 0.17199 0.18218 0.18595 0.19297 Eigenvalues --- 0.19521 0.19773 0.20872 0.21705 0.22049 Eigenvalues --- 0.22609 0.22801 0.25892 0.26535 0.26643 Eigenvalues --- 0.26786 0.27242 0.27714 0.27785 0.27958 Eigenvalues --- 0.30473 0.31948 0.33933 0.34148 0.34258 Eigenvalues --- 0.34333 0.34389 0.34464 0.34494 0.34506 Eigenvalues --- 0.34543 0.34595 0.34612 0.34651 0.34788 Eigenvalues --- 0.35005 0.37420 0.37721 0.38133 0.38610 Eigenvalues --- 0.39042 0.40554 0.41225 0.41475 0.41587 Eigenvalues --- 0.41657 0.41837 0.41914 0.42613 0.45866 Eigenvalues --- 0.50895 0.51174 0.51223 0.51277 0.51380 Eigenvalues --- 0.51414 0.51420 0.51784 0.694881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.82377 0.29600 -0.12504 -0.19747 0.11593 DIIS coeff's: 0.08809 -0.00215 0.00488 0.00277 -0.04714 DIIS coeff's: 0.04135 -0.00098 Cosine: 0.681 > 0.500 Length: 1.996 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00621389 RMS(Int)= 0.00001950 Iteration 2 RMS(Cart)= 0.00002008 RMS(Int)= 0.00001585 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001585 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90812 0.00026 0.00087 -0.00019 0.00071 2.90883 R2 2.70236 -0.00046 -0.00035 -0.00047 -0.00082 2.70154 R3 2.89185 -0.00056 -0.00003 -0.00025 -0.00025 2.89160 R4 2.06567 -0.00005 -0.00002 -0.00005 -0.00007 2.06560 R5 2.69020 0.00009 0.00026 0.00008 0.00034 2.69053 R6 2.87550 0.00012 0.00026 -0.00007 0.00019 2.87569 R7 2.08717 -0.00009 0.00006 -0.00027 -0.00021 2.08697 R8 2.64899 -0.00005 0.00025 -0.00002 0.00024 2.64922 R9 2.90467 0.00019 0.00020 0.00011 0.00031 2.90498 R10 2.69804 0.00006 0.00021 -0.00024 -0.00003 2.69800 R11 2.07450 0.00004 -0.00000 0.00008 0.00008 2.07458 R12 2.70034 0.00004 -0.00020 -0.00016 -0.00039 2.69995 R13 2.69293 -0.00020 -0.00018 -0.00012 -0.00030 2.69263 R14 2.07552 -0.00005 -0.00012 0.00001 -0.00011 2.07541 R15 2.07855 -0.00001 0.00004 -0.00006 -0.00002 2.07853 R16 2.67544 -0.00031 -0.00044 -0.00027 -0.00071 2.67473 R17 2.92294 -0.00024 0.00015 0.00013 0.00029 2.92323 R18 2.08118 0.00016 0.00009 0.00022 0.00031 2.08149 R19 2.88269 0.00034 0.00018 0.00057 0.00073 2.88342 R20 2.67232 -0.00005 -0.00003 -0.00005 -0.00007 2.67225 R21 2.08440 0.00001 -0.00001 0.00008 0.00007 2.08447 R22 1.84686 0.00007 0.00011 -0.00004 0.00007 1.84693 R23 2.62542 -0.00022 -0.00007 -0.00038 -0.00045 2.62497 R24 2.09135 0.00007 0.00009 0.00013 0.00022 2.09156 R25 1.82980 0.00004 0.00002 0.00000 0.00002 1.82982 R26 2.69338 0.00011 0.00008 -0.00014 -0.00006 2.69331 R27 2.89076 -0.00011 0.00003 -0.00023 -0.00019 2.89056 R28 2.70529 -0.00008 0.00015 -0.00013 0.00002 2.70531 R29 2.08199 -0.00001 -0.00001 0.00003 0.00002 2.08201 R30 1.84009 0.00007 0.00005 -0.00000 0.00005 1.84013 R31 1.83462 0.00002 0.00001 -0.00001 0.00000 1.83462 R32 2.90371 0.00028 0.00013 0.00027 0.00039 2.90410 R33 2.86873 0.00022 0.00064 -0.00000 0.00064 2.86936 R34 2.08165 -0.00003 0.00002 -0.00005 -0.00003 2.08162 R35 2.87967 0.00007 0.00012 0.00009 0.00020 2.87987 R36 2.71562 -0.00003 0.00005 -0.00008 -0.00003 2.71559 R37 2.07239 0.00000 -0.00001 0.00001 0.00000 2.07240 R38 1.84108 -0.00015 -0.00012 -0.00011 -0.00023 1.84085 R39 2.67741 -0.00013 0.00002 -0.00022 -0.00020 2.67721 R40 2.08995 -0.00002 0.00006 -0.00006 -0.00000 2.08995 R41 2.68353 -0.00035 -0.00022 -0.00036 -0.00059 2.68294 R42 2.08191 -0.00001 0.00003 -0.00002 0.00001 2.08191 R43 2.07805 -0.00008 -0.00007 -0.00012 -0.00019 2.07787 R44 1.83980 0.00001 -0.00002 0.00002 -0.00000 1.83980 R45 1.83772 0.00001 0.00002 -0.00005 -0.00002 1.83769 R46 1.83040 0.00005 0.00003 0.00001 0.00003 1.83043 A1 1.84707 0.00026 0.00045 0.00073 0.00114 1.84821 A2 1.90071 0.00013 0.00080 -0.00000 0.00090 1.90161 A3 1.87785 -0.00002 -0.00035 -0.00075 -0.00112 1.87673 A4 1.97401 -0.00034 -0.00060 -0.00062 -0.00126 1.97276 A5 1.93277 0.00010 0.00020 0.00060 0.00082 1.93359 A6 1.92705 -0.00010 -0.00046 0.00004 -0.00042 1.92662 A7 1.91100 0.00000 0.00002 0.00006 0.00014 1.91114 A8 1.96815 -0.00008 0.00002 -0.00081 -0.00082 1.96733 A9 1.89348 0.00001 -0.00000 0.00047 0.00046 1.89394 A10 1.89352 0.00009 -0.00008 0.00018 0.00008 1.89360 A11 1.92286 -0.00008 -0.00019 -0.00011 -0.00030 1.92255 A12 1.87455 0.00005 0.00021 0.00021 0.00044 1.87499 A13 2.09737 -0.00040 0.00046 0.00059 0.00104 2.09841 A14 1.93340 0.00009 -0.00009 0.00044 0.00043 1.93383 A15 1.99746 -0.00031 0.00080 -0.00098 -0.00021 1.99725 A16 1.89567 -0.00001 0.00008 -0.00058 -0.00051 1.89516 A17 1.91091 0.00014 -0.00034 0.00079 0.00040 1.91131 A18 1.88507 -0.00001 -0.00039 -0.00002 -0.00042 1.88465 A19 1.83579 0.00013 -0.00012 0.00036 0.00026 1.83604 A20 1.99299 -0.00007 -0.00009 -0.00015 -0.00019 1.99279 A21 1.90929 0.00002 0.00006 -0.00018 -0.00012 1.90917 A22 1.88628 -0.00003 -0.00001 -0.00054 -0.00055 1.88573 A23 1.88270 0.00004 -0.00022 0.00063 0.00041 1.88312 A24 1.94134 -0.00001 -0.00005 -0.00017 -0.00023 1.94112 A25 1.94283 -0.00002 0.00000 0.00023 0.00023 1.94306 A26 1.89960 0.00001 0.00022 0.00003 0.00025 1.89985 A27 1.78713 0.00010 0.00045 0.00000 0.00043 1.78756 A28 2.00835 -0.00001 -0.00011 0.00048 0.00036 2.00871 A29 1.93741 -0.00003 -0.00049 -0.00022 -0.00069 1.93672 A30 1.88323 0.00009 0.00030 0.00006 0.00038 1.88361 A31 1.93168 0.00006 -0.00008 -0.00002 -0.00009 1.93158 A32 1.91168 -0.00018 -0.00003 -0.00028 -0.00032 1.91137 A33 1.91448 -0.00006 0.00041 -0.00072 -0.00026 1.91421 A34 1.91380 0.00001 -0.00000 0.00045 0.00044 1.91424 A35 1.90763 0.00005 -0.00026 0.00037 0.00011 1.90773 A36 1.92050 0.00012 -0.00017 0.00022 0.00003 1.92053 A37 1.86496 -0.00007 -0.00018 0.00000 -0.00018 1.86479 A38 1.94185 -0.00004 0.00018 -0.00035 -0.00016 1.94169 A39 1.88486 -0.00025 -0.00057 0.00014 -0.00042 1.88443 A40 1.91165 -0.00005 -0.00031 0.00031 0.00001 1.91167 A41 1.88099 0.00003 0.00027 -0.00012 0.00014 1.88113 A42 1.89992 0.00004 0.00019 0.00011 0.00030 1.90022 A43 1.90766 -0.00003 -0.00017 -0.00006 -0.00024 1.90742 A44 1.91278 0.00002 -0.00031 -0.00000 -0.00031 1.91248 A45 1.95034 -0.00002 0.00032 -0.00022 0.00010 1.95044 A46 1.87621 -0.00001 0.00008 -0.00017 -0.00009 1.87612 A47 2.00518 0.00006 -0.00014 0.00012 0.00005 2.00522 A48 1.90452 0.00014 0.00072 0.00034 0.00109 1.90561 A49 1.95456 -0.00040 -0.00083 -0.00022 -0.00105 1.95351 A50 1.86738 -0.00000 -0.00047 0.00001 -0.00046 1.86692 A51 1.88661 0.00015 0.00003 -0.00013 -0.00013 1.88648 A52 1.93112 -0.00004 0.00005 -0.00003 0.00003 1.93115 A53 1.92007 0.00015 0.00048 0.00003 0.00053 1.92060 A54 1.82743 -0.00000 0.00002 -0.00012 -0.00010 1.82734 A55 1.87093 0.00008 0.00042 -0.00002 0.00040 1.87133 A56 1.88808 -0.00004 -0.00019 0.00001 -0.00017 1.88790 A57 1.88946 -0.00005 0.00024 -0.00037 -0.00013 1.88933 A58 1.93071 0.00003 0.00012 0.00002 0.00014 1.93085 A59 1.96702 0.00015 0.00019 0.00038 0.00056 1.96758 A60 1.89997 -0.00006 -0.00040 0.00005 -0.00035 1.89962 A61 1.88899 -0.00003 0.00004 -0.00009 -0.00004 1.88894 A62 1.97743 -0.00006 0.00009 0.00021 0.00033 1.97775 A63 1.93325 0.00000 0.00011 -0.00052 -0.00042 1.93283 A64 1.88926 0.00002 -0.00002 -0.00015 -0.00017 1.88909 A65 1.95950 0.00005 0.00008 -0.00041 -0.00033 1.95917 A66 1.88128 -0.00003 -0.00007 0.00036 0.00027 1.88155 A67 1.81358 0.00002 -0.00024 0.00059 0.00035 1.81393 A68 1.85219 0.00005 0.00049 0.00008 0.00056 1.85275 A69 1.87941 -0.00010 -0.00001 0.00013 0.00013 1.87954 A70 1.92017 -0.00004 -0.00031 -0.00031 -0.00062 1.91955 A71 1.88724 0.00007 -0.00001 0.00019 0.00018 1.88742 A72 1.93363 0.00007 0.00009 0.00005 0.00014 1.93377 A73 1.90756 0.00003 -0.00003 0.00022 0.00020 1.90776 A74 1.93441 -0.00004 0.00023 -0.00026 -0.00002 1.93438 A75 1.88747 -0.00001 0.00001 -0.00028 -0.00027 1.88720 A76 1.89341 -0.00006 -0.00020 -0.00043 -0.00062 1.89279 A77 1.88503 0.00008 0.00019 0.00029 0.00048 1.88551 A78 1.95127 0.00002 0.00004 0.00011 0.00015 1.95142 A79 1.95193 -0.00003 -0.00001 0.00011 0.00010 1.95203 A80 1.89281 0.00000 -0.00004 0.00018 0.00015 1.89296 A81 1.87704 -0.00003 0.00009 -0.00003 0.00005 1.87709 A82 1.85798 -0.00001 0.00014 -0.00007 0.00007 1.85805 A83 1.88109 0.00004 0.00026 0.00003 0.00028 1.88138 D1 -3.11763 0.00023 0.00165 0.00052 0.00214 -3.11549 D2 1.05560 0.00016 0.00171 0.00077 0.00248 1.05808 D3 -1.01854 0.00014 0.00143 0.00070 0.00213 -1.01641 D4 -0.99038 0.00006 0.00163 0.00020 0.00180 -0.98858 D5 -3.10033 -0.00002 0.00169 0.00046 0.00214 -3.09819 D6 1.10871 -0.00003 0.00142 0.00038 0.00179 1.11050 D7 1.09860 -0.00000 0.00136 -0.00019 0.00115 1.09976 D8 -1.01134 -0.00008 0.00142 0.00007 0.00150 -1.00985 D9 -3.08549 -0.00010 0.00114 -0.00001 0.00115 -3.08434 D10 -2.90871 -0.00047 -0.00546 0.00857 0.00314 -2.90556 D11 1.29499 -0.00061 -0.00640 0.00845 0.00201 1.29700 D12 -0.87863 -0.00030 -0.00552 0.00840 0.00287 -0.87576 D13 0.94551 -0.00007 -0.00203 0.00015 -0.00186 0.94365 D14 3.11600 -0.00006 -0.00196 0.00081 -0.00113 3.11487 D15 -1.12213 -0.00009 -0.00156 0.00027 -0.00129 -1.12341 D16 2.99378 0.00015 -0.00131 0.00068 -0.00061 2.99317 D17 -1.11891 0.00015 -0.00124 0.00134 0.00011 -1.11880 D18 0.92615 0.00012 -0.00084 0.00080 -0.00004 0.92610 D19 -1.11267 -0.00006 -0.00183 0.00104 -0.00079 -1.11346 D20 1.05783 -0.00005 -0.00176 0.00170 -0.00007 1.05776 D21 3.10288 -0.00008 -0.00135 0.00116 -0.00022 3.10266 D22 1.09219 -0.00005 -0.00037 -0.00012 -0.00046 1.09174 D23 -3.03637 -0.00008 -0.00038 -0.00096 -0.00133 -3.03769 D24 -0.98887 -0.00002 -0.00025 -0.00066 -0.00092 -0.98980 D25 0.88648 -0.00002 0.00042 -0.00795 -0.00751 0.87897 D26 -1.22969 -0.00000 0.00046 -0.00730 -0.00683 -1.23652 D27 3.00229 -0.00001 0.00032 -0.00739 -0.00705 2.99524 D28 -1.23341 -0.00004 0.00044 -0.00763 -0.00721 -1.24062 D29 2.93360 -0.00002 0.00047 -0.00699 -0.00653 2.92707 D30 0.88240 -0.00003 0.00034 -0.00707 -0.00675 0.87565 D31 2.97162 -0.00002 0.00057 -0.00771 -0.00714 2.96448 D32 0.85544 -0.00000 0.00061 -0.00707 -0.00646 0.84898 D33 -1.19575 -0.00001 0.00047 -0.00716 -0.00668 -1.20243 D34 2.89505 -0.00044 -0.00097 -0.00869 -0.00965 2.88539 D35 0.85721 -0.00062 -0.00156 -0.00899 -0.01056 0.84664 D36 -1.32619 -0.00034 -0.00103 -0.00881 -0.00984 -1.33602 D37 -0.94335 0.00003 0.00088 0.00003 0.00089 -0.94246 D38 -3.05423 -0.00008 0.00083 -0.00007 0.00074 -3.05349 D39 1.09601 -0.00007 0.00076 -0.00017 0.00059 1.09660 D40 3.12083 0.00028 0.00018 0.00038 0.00055 3.12138 D41 1.00994 0.00016 0.00013 0.00028 0.00040 1.01035 D42 -1.12299 0.00018 0.00006 0.00018 0.00025 -1.12274 D43 1.13071 0.00006 0.00070 -0.00044 0.00026 1.13098 D44 -0.98017 -0.00005 0.00065 -0.00054 0.00011 -0.98006 D45 -3.11311 -0.00004 0.00059 -0.00064 -0.00004 -3.11315 D46 -0.65263 0.00001 0.00290 -0.00234 0.00054 -0.65210 D47 1.52977 -0.00001 0.00310 -0.00185 0.00127 1.53104 D48 -2.73170 0.00011 0.00243 -0.00131 0.00111 -2.73059 D49 -1.08194 -0.00007 -0.00092 -0.00026 -0.00120 -1.08314 D50 3.12754 -0.00003 -0.00070 -0.00029 -0.00100 3.12654 D51 1.00918 -0.00005 -0.00136 -0.00001 -0.00138 1.00780 D52 3.06550 0.00000 0.00060 -0.00312 -0.00252 3.06298 D53 -1.13519 -0.00003 0.00059 -0.00401 -0.00342 -1.13861 D54 0.98651 -0.00005 0.00084 -0.00394 -0.00310 0.98341 D55 3.03062 0.00005 0.00032 -0.00049 -0.00018 3.03044 D56 -1.12682 0.00014 0.00056 0.00009 0.00063 -1.12619 D57 0.96460 0.00001 0.00065 -0.00024 0.00043 0.96503 D58 2.92324 0.00012 -0.00092 -0.00024 -0.00115 2.92208 D59 -1.27189 0.00016 -0.00095 -0.00031 -0.00125 -1.27314 D60 0.83328 0.00010 -0.00113 -0.00039 -0.00152 0.83176 D61 0.94078 -0.00005 -0.00160 -0.00055 -0.00214 0.93864 D62 3.02884 -0.00002 -0.00163 -0.00062 -0.00223 3.02660 D63 -1.14918 -0.00008 -0.00181 -0.00070 -0.00251 -1.15168 D64 -1.16323 -0.00007 -0.00168 -0.00040 -0.00207 -1.16530 D65 0.92483 -0.00004 -0.00171 -0.00047 -0.00217 0.92266 D66 3.03001 -0.00010 -0.00189 -0.00055 -0.00244 3.02756 D67 0.97132 0.00001 0.00075 0.00009 0.00084 0.97217 D68 3.02844 0.00001 0.00079 0.00009 0.00088 3.02933 D69 -1.11189 -0.00002 0.00088 -0.00023 0.00066 -1.11123 D70 3.07816 0.00006 0.00091 0.00033 0.00124 3.07940 D71 -1.14790 0.00005 0.00095 0.00033 0.00128 -1.14663 D72 0.99495 0.00002 0.00104 0.00001 0.00105 0.99600 D73 -1.09467 0.00004 0.00093 0.00003 0.00096 -1.09371 D74 0.96245 0.00003 0.00097 0.00003 0.00100 0.96345 D75 3.10531 -0.00000 0.00106 -0.00028 0.00077 3.10608 D76 -0.75898 0.00003 0.00153 0.00059 0.00214 -0.75684 D77 -2.86622 0.00003 0.00113 0.00105 0.00216 -2.86406 D78 1.35342 0.00007 0.00133 0.00113 0.00246 1.35588 D79 -1.03655 -0.00004 -0.00032 -0.00041 -0.00073 -1.03728 D80 -3.11280 0.00001 -0.00001 -0.00068 -0.00069 -3.11350 D81 1.05009 0.00002 0.00028 -0.00049 -0.00021 1.04988 D82 1.16674 -0.00007 0.00079 0.00010 0.00090 1.16764 D83 -2.97987 0.00005 0.00105 0.00034 0.00140 -2.97847 D84 -0.91282 0.00000 0.00133 0.00002 0.00135 -0.91147 D85 -0.91313 -0.00002 0.00180 0.00087 0.00267 -0.91045 D86 -3.13320 -0.00004 0.00152 0.00169 0.00321 -3.12999 D87 1.17232 -0.00008 0.00175 0.00135 0.00310 1.17542 D88 -3.04273 0.00029 0.00236 0.00101 0.00337 -3.03936 D89 1.02038 0.00026 0.00207 0.00183 0.00391 1.02429 D90 -0.95729 0.00023 0.00231 0.00149 0.00380 -0.95349 D91 1.13698 0.00004 0.00171 0.00107 0.00279 1.13977 D92 -1.08309 0.00001 0.00143 0.00189 0.00332 -1.07977 D93 -3.06076 -0.00002 0.00166 0.00155 0.00322 -3.05754 D94 -2.75283 -0.00016 -0.00388 -0.00321 -0.00712 -2.75995 D95 -0.65430 -0.00013 -0.00349 -0.00301 -0.00649 -0.66079 D96 1.45606 -0.00000 -0.00311 -0.00311 -0.00622 1.44984 D97 -0.99524 -0.00000 -0.00072 0.00032 -0.00041 -0.99564 D98 -3.10427 -0.00001 -0.00065 0.00036 -0.00029 -3.10456 D99 1.06409 0.00001 -0.00075 0.00075 -0.00000 1.06408 D100 -3.08366 -0.00000 -0.00101 0.00054 -0.00047 -3.08414 D101 1.09049 -0.00001 -0.00095 0.00059 -0.00036 1.09013 D102 -1.02434 0.00002 -0.00104 0.00097 -0.00007 -1.02441 D103 1.10366 -0.00002 -0.00091 0.00038 -0.00054 1.10312 D104 -1.00537 -0.00003 -0.00085 0.00042 -0.00043 -1.00580 D105 -3.12020 -0.00000 -0.00094 0.00081 -0.00014 -3.12033 D106 1.26951 -0.00001 0.00204 -0.00094 0.00110 1.27060 D107 -0.85001 0.00001 0.00210 -0.00066 0.00144 -0.84857 D108 -2.89826 -0.00001 0.00214 -0.00080 0.00134 -2.89692 D109 -2.92605 -0.00000 0.00208 -0.00095 0.00114 -2.92491 D110 1.23761 0.00001 0.00214 -0.00066 0.00148 1.23910 D111 -0.81064 -0.00000 0.00219 -0.00081 0.00138 -0.80925 D112 -0.82388 -0.00000 0.00173 -0.00071 0.00103 -0.82286 D113 -2.94340 0.00001 0.00179 -0.00042 0.00137 -2.94203 D114 1.29154 -0.00000 0.00183 -0.00057 0.00127 1.29280 D115 0.93407 0.00003 -0.00068 -0.00077 -0.00145 0.93262 D116 3.03463 -0.00003 -0.00101 -0.00104 -0.00204 3.03259 D117 -1.11210 -0.00001 -0.00066 -0.00119 -0.00184 -1.11395 D118 3.14031 0.00003 -0.00038 -0.00165 -0.00203 3.13828 D119 -1.04231 -0.00003 -0.00070 -0.00192 -0.00262 -1.04494 D120 1.09414 -0.00001 -0.00036 -0.00207 -0.00243 1.09171 D121 -1.15595 0.00007 -0.00067 -0.00095 -0.00162 -1.15757 D122 0.94462 0.00001 -0.00099 -0.00122 -0.00221 0.94241 D123 3.08107 0.00003 -0.00065 -0.00137 -0.00202 3.07905 D124 1.11411 -0.00003 -0.00043 -0.00104 -0.00146 1.11264 D125 -1.11579 0.00000 -0.00072 -0.00057 -0.00130 -1.11708 D126 3.13928 -0.00000 -0.00053 -0.00113 -0.00166 3.13762 D127 2.79242 -0.00001 0.00077 0.00276 0.00353 2.79596 D128 0.71631 0.00009 0.00091 0.00277 0.00368 0.71998 D129 -1.40443 0.00003 0.00071 0.00263 0.00334 -1.40108 D130 -3.10900 0.00006 -0.00049 0.00279 0.00230 -3.10670 D131 -1.02566 -0.00001 -0.00070 0.00216 0.00145 -1.02420 D132 1.10077 -0.00001 -0.00073 0.00255 0.00182 1.10259 Item Value Threshold Converged? Maximum Force 0.000616 0.002500 YES RMS Force 0.000133 0.001667 YES Maximum Displacement 0.029383 0.010000 NO RMS Displacement 0.006217 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539284 0.000000 3 O 1.429595 2.370331 0.000000 4 C 1.530171 2.498185 2.469167 0.000000 5 O 2.420674 1.423769 3.629083 2.840351 0.000000 6 C 2.548431 1.521748 2.882767 3.874173 2.391118 7 C 2.455032 3.699183 1.401908 3.162734 4.844794 8 C 2.524913 2.892255 3.805382 1.537248 2.413944 9 O 2.487397 3.802703 3.018150 1.427722 4.166340 10 C 2.902620 2.394745 4.174922 2.504172 1.428751 11 O 2.844621 2.405321 3.297951 4.253382 2.904791 12 O 3.553248 4.467908 2.195959 4.407969 5.779180 13 C 2.985095 4.291867 2.489473 3.792067 5.205087 14 O 3.761756 4.161455 4.870288 2.413867 3.652276 15 O 4.144147 3.578668 5.487205 3.721191 2.276615 16 C 4.801709 5.849968 3.525852 5.486092 7.117344 17 C 4.465903 5.786549 3.777594 5.106316 6.731672 18 O 2.944040 4.364756 3.089911 3.350084 4.925020 19 C 5.200190 6.336679 4.161066 5.990966 7.478084 20 C 5.934060 6.749997 4.548072 6.696594 8.109101 21 O 5.354240 6.632999 4.912489 6.019525 7.409976 22 O 6.531166 7.724030 5.501324 7.187136 8.847474 23 O 6.169732 6.890515 4.758950 6.735658 8.270013 24 H 1.093066 2.139557 2.085108 2.168307 2.666691 25 H 2.160714 1.104375 2.583879 2.746341 2.080932 26 H 2.148813 2.748831 2.668087 1.097820 3.238082 27 H 2.857907 2.134768 2.621705 4.232341 3.319874 28 H 3.474951 2.134040 3.902053 4.625475 2.539829 29 H 2.884746 4.241608 2.069697 3.037113 5.274229 30 H 2.783782 3.276756 4.146057 2.168183 2.649347 31 H 2.515208 3.961876 3.050250 1.963320 4.320830 32 H 3.286825 2.635999 4.314151 2.769926 2.071104 33 H 3.762783 3.238808 4.022665 5.204293 3.722339 34 H 3.072819 4.083449 2.643083 4.220430 5.001529 35 H 3.865722 4.585851 4.818844 2.397325 4.299038 36 H 4.634473 3.761343 5.906184 4.409433 2.427241 37 H 5.033702 6.213833 3.844346 5.414064 7.419660 38 H 4.765031 6.204945 4.128509 5.083828 7.099384 39 H 3.877305 5.241823 4.007011 4.264924 5.719594 40 H 5.333175 6.280311 4.310290 6.355660 7.434667 41 H 5.932950 6.555920 4.558582 6.903843 7.934842 42 H 6.851398 7.749783 5.507509 7.576006 9.081821 43 H 5.419148 6.542333 4.988051 6.292867 7.321376 44 H 6.825872 8.067473 5.947215 7.469856 9.093695 45 H 6.990379 7.593765 5.567553 7.607154 8.996332 6 7 8 9 10 6 C 0.000000 7 C 4.092781 0.000000 8 C 4.298709 4.589738 0.000000 9 O 5.027671 3.061904 2.422293 0.000000 10 C 3.705653 5.284731 1.525840 3.759174 0.000000 11 O 1.424881 4.172768 4.579551 5.172438 4.243746 12 O 4.515960 1.415406 5.856574 4.407736 6.365104 13 C 4.474163 1.546905 4.946983 3.486281 5.754634 14 O 5.630442 5.516141 1.414091 2.807171 2.409666 15 O 4.656868 6.550304 2.378627 4.797403 1.389074 16 C 5.894640 2.394326 6.958342 5.170374 7.631895 17 C 5.896521 2.507525 6.309596 4.510216 7.227144 18 O 4.837580 2.469079 4.212386 2.804997 5.251315 19 C 6.238839 2.925812 7.329573 5.557278 8.085972 20 C 6.608643 3.689733 8.187844 6.522302 8.703007 21 O 6.623966 3.788638 7.014075 5.381784 7.958043 22 O 7.655371 4.196848 8.531565 6.573796 9.388013 23 O 6.921681 4.103787 8.257758 6.614651 8.722376 24 H 2.744655 2.700613 2.801919 2.773022 3.296906 25 H 2.131222 3.972842 3.267991 4.086161 2.645739 26 H 4.172526 3.460384 2.147177 2.016276 2.754785 27 H 1.098258 3.756276 4.963051 5.277954 4.497991 28 H 1.099911 5.164535 4.798140 5.891698 3.874483 29 H 4.920417 1.101476 4.522386 2.555455 5.428968 30 H 4.457514 4.777763 1.103052 2.709118 2.126108 31 H 4.989317 2.863747 2.808250 0.977355 4.138089 32 H 3.990567 5.498116 2.164476 4.067517 1.106807 33 H 1.948684 4.813789 5.534954 6.102079 5.111512 34 H 3.907022 2.145101 5.235325 4.227244 5.801440 35 H 6.040513 5.227478 1.909616 2.264502 3.210737 36 H 4.645171 7.079443 3.218471 5.601901 1.915855 37 H 6.502656 2.625496 6.911782 4.877988 7.736511 38 H 6.547361 2.777941 6.308832 4.222986 7.390101 39 H 5.596441 3.259850 4.993519 3.607528 6.062417 40 H 5.918814 3.316287 7.626126 6.127610 8.219202 41 H 6.176295 3.923029 8.334237 6.921389 8.687792 42 H 7.588886 4.505691 9.064165 7.260455 9.665936 43 H 6.319578 4.025295 7.233673 5.852615 8.027738 44 H 7.989434 4.634831 8.719022 6.781934 9.636494 45 H 7.516837 5.003207 9.116418 7.550929 9.496737 11 12 13 14 15 11 O 0.000000 12 O 4.697550 0.000000 13 C 4.035096 2.396639 0.000000 14 O 5.990231 6.790499 5.963072 0.000000 15 O 5.006380 7.673077 6.842752 2.854306 0.000000 16 C 5.931780 1.425240 2.899583 7.783060 8.924128 17 C 5.415792 2.788778 1.529621 7.187820 8.312074 18 O 4.283804 3.669652 1.431587 5.131736 6.172188 19 C 5.915072 2.399784 2.550992 8.239263 9.269704 20 C 6.779842 2.385857 4.306131 9.019931 10.032675 21 O 5.860640 4.122928 2.441690 7.918172 8.895017 22 O 7.301745 3.645258 3.788883 9.339648 10.562731 23 O 7.356621 2.892023 5.101218 8.949004 10.097416 24 H 2.460056 3.859280 2.609652 4.115608 4.305362 25 H 3.333619 4.570736 4.890683 4.297474 3.906918 26 H 4.854198 4.501346 4.440828 2.616865 4.047839 27 H 2.090255 3.852150 4.338452 6.234386 5.581595 28 H 2.092891 5.529986 5.569386 6.069970 4.618948 29 H 5.089845 2.077821 2.178174 5.194906 6.695644 30 H 4.391580 6.107590 4.780475 2.084964 2.561923 31 H 4.866862 4.269085 2.848412 3.411341 5.090597 32 H 4.829146 6.454622 6.231380 2.648825 2.072215 33 H 0.968301 5.122784 4.602920 6.944764 5.795019 34 H 3.263429 2.660344 1.101753 6.414925 6.834010 35 H 6.320596 6.534415 5.641020 0.973757 3.769510 36 H 5.105480 8.097226 7.426280 3.726777 0.970841 37 H 6.604920 2.085901 3.249816 7.557847 9.032961 38 H 6.177946 3.215235 2.142976 6.994961 8.477987 39 H 4.861574 4.299293 1.942784 5.856789 6.874399 40 H 5.498302 2.639163 2.827440 8.669387 9.371182 41 H 6.327329 2.530974 4.454213 9.291437 9.992718 42 H 7.642300 3.314349 4.881924 9.867207 10.978367 43 H 5.439159 4.233325 2.626196 8.262642 8.934567 44 H 7.475450 4.302607 3.912741 9.533318 10.736468 45 H 7.993747 3.723949 5.970954 9.819519 10.874735 16 17 18 19 20 16 C 0.000000 17 C 2.471324 0.000000 18 O 4.166952 2.397688 0.000000 19 C 1.536785 1.523961 3.773863 0.000000 20 C 1.518402 3.849658 5.639641 2.543776 0.000000 21 O 3.772784 1.437030 2.814705 2.458886 4.994635 22 O 2.420085 2.421304 4.810573 1.416720 2.968131 23 O 2.379659 4.845020 6.328172 3.753426 1.419753 24 H 4.984116 4.125566 2.319684 5.051172 6.215070 25 H 5.967101 6.306160 5.090087 6.698134 6.718876 26 H 5.594647 5.667070 4.228441 6.355554 6.654603 27 H 5.226674 5.624949 5.005479 5.709779 5.755194 28 H 6.918957 6.990085 5.876120 7.297082 7.533305 29 H 2.644994 2.797449 2.678909 3.325496 3.979512 30 H 7.146438 6.125290 3.834554 7.285396 8.459439 31 H 4.947697 3.858603 1.913621 5.069582 6.388177 32 H 7.741259 7.668949 5.885810 8.391060 8.696629 33 H 6.296445 5.854729 4.994158 6.198881 6.997126 34 H 3.336215 2.177627 2.084319 2.858826 4.527129 35 H 7.387238 6.725519 4.751125 7.818809 8.675472 36 H 9.410556 8.929730 6.876492 9.796942 10.428357 37 H 1.101545 2.716408 4.263114 2.160656 2.136667 38 H 2.723522 1.096665 2.581796 2.132417 4.145379 39 H 4.560820 2.362854 0.974135 3.853646 6.024888 40 H 2.154817 2.158718 4.140584 1.105954 2.761688 41 H 2.139636 4.186225 5.866326 2.862277 1.101701 42 H 2.132648 4.095320 6.175404 2.659417 1.099559 43 H 4.025836 1.963829 3.154455 2.651185 5.108550 44 H 3.226007 2.426806 4.745697 1.932211 3.908464 45 H 3.222021 5.681220 7.240716 4.467796 1.947945 21 22 23 24 25 21 O 0.000000 22 O 2.892312 0.000000 23 O 6.128206 4.148460 0.000000 24 H 4.756438 6.367592 6.671951 0.000000 25 H 7.309401 8.058088 6.635926 3.047518 0.000000 26 H 6.737558 7.525358 6.464195 3.061814 2.536594 27 H 6.481356 7.109162 6.027705 3.214217 2.356833 28 H 7.683187 8.711497 7.775957 3.695559 2.491956 29 H 4.116608 4.362418 4.162855 3.247817 4.384531 30 H 6.616512 8.466634 8.701716 2.611735 3.935308 31 H 4.563704 6.076999 6.687912 2.412595 4.463494 32 H 8.548320 9.685107 8.540638 3.957539 2.402040 33 H 6.203186 7.555623 7.650543 3.378706 4.051950 34 H 2.730014 4.175634 5.437832 2.542527 4.792113 35 H 7.457889 8.824573 8.610972 4.180959 4.738717 36 H 9.531014 11.131252 10.467756 4.842079 3.992914 37 H 4.052801 2.649828 2.511321 5.290009 6.263467 38 H 2.006620 2.607489 4.936863 4.530973 6.643182 39 H 2.264658 4.700590 6.848931 3.137924 6.021278 40 H 2.738951 2.084380 4.102569 5.107419 6.699573 41 H 5.217205 3.483301 2.095616 6.171987 6.556559 42 H 5.051752 2.525471 2.094372 7.039323 7.772259 43 H 0.973579 3.229005 6.337042 4.746820 7.276121 44 H 2.386243 0.972464 5.108662 6.515547 8.510922 45 H 6.901843 4.735480 0.968624 7.506530 7.285323 26 27 28 29 30 26 H 0.000000 27 H 4.368298 0.000000 28 H 4.827693 1.787931 0.000000 29 H 3.202865 4.645797 5.956473 0.000000 30 H 3.060822 5.226514 4.991619 4.805219 0.000000 31 H 2.803741 5.270215 5.921332 2.530392 2.719456 32 H 2.562180 4.607061 4.070743 5.562882 3.051994 33 H 5.763011 2.361266 2.308987 5.806833 5.325292 34 H 4.900946 3.773996 4.970234 3.059981 4.997801 35 H 2.640198 6.546344 6.615098 4.749558 2.403873 36 H 4.625627 5.584917 4.378628 7.312101 3.446888 37 H 5.447713 5.908993 7.537637 2.394204 7.155537 38 H 5.581966 6.307057 7.646769 2.617563 6.178771 39 H 5.169734 5.777110 6.619409 3.447969 4.472979 40 H 6.760117 5.347332 6.925078 3.990997 7.534713 41 H 6.900063 5.254263 7.034457 4.469541 8.575009 42 H 7.586043 6.760254 8.532184 4.713025 9.273242 43 H 7.038022 6.172211 7.335814 4.575787 6.796004 44 H 7.926075 7.544603 9.053706 4.810043 8.534906 45 H 7.291621 6.554406 8.304214 5.117431 9.582468 31 32 33 34 35 31 H 0.000000 32 H 4.641059 0.000000 33 H 5.762622 5.658437 0.000000 34 H 3.595362 6.333931 3.684490 0.000000 35 H 2.903503 3.442329 7.288400 6.238957 0.000000 36 H 5.904407 2.306940 5.791345 7.312033 4.663593 37 H 4.744078 7.798001 7.080768 3.961977 7.053055 38 H 3.636868 7.783512 6.718149 3.066180 6.406422 39 H 2.659388 6.765297 5.477215 2.457708 5.430988 40 H 5.604668 8.560039 5.621196 2.691199 8.352779 41 H 6.750527 8.703316 6.409193 4.403829 9.048277 42 H 7.054462 9.702741 7.823122 5.135400 9.457023 43 H 5.026158 8.652259 5.649956 2.499670 7.901824 44 H 6.171994 10.031013 7.718610 4.268378 8.997608 45 H 7.637034 9.268779 8.205950 6.216716 9.512681 36 37 38 39 40 36 H 0.000000 37 H 9.591464 0.000000 38 H 9.170268 2.505494 0.000000 39 H 7.595407 4.658363 2.542413 0.000000 40 H 9.817370 3.063626 3.050482 4.205029 0.000000 41 H 10.305509 3.036704 4.720740 6.260989 2.637412 42 H 11.410194 2.538138 4.317596 6.415121 2.927902 43 H 9.498553 4.532323 2.819433 2.659696 2.516959 44 H 11.338488 3.422693 2.620829 4.440643 2.441734 45 H 11.193430 3.427777 5.822873 7.745120 4.682913 41 42 43 44 45 41 H 0.000000 42 H 1.786020 0.000000 43 H 5.124498 5.200798 0.000000 44 H 4.331105 3.471540 2.756391 0.000000 45 H 2.330673 2.357502 7.047176 5.704778 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 1.387550 0.284977 0.030593 2 6 0 2.312471 1.459515 0.397166 3 8 0 0.132385 0.870719 -0.323259 4 6 0 2.021668 -0.508586 -1.113773 5 8 0 3.603691 0.961290 0.731291 6 6 0 1.790569 2.274165 1.571764 7 6 0 -1.013017 0.070395 -0.436757 8 6 0 3.453826 -0.935810 -0.753862 9 8 0 1.272356 -1.651885 -1.525827 10 6 0 4.266364 0.287712 -0.340385 11 8 0 1.464496 1.398176 2.647220 12 8 0 -2.054636 1.028712 -0.442470 13 6 0 -1.259615 -0.893680 0.747584 14 8 0 4.057278 -1.564459 -1.867549 15 8 0 5.510625 -0.122430 0.121268 16 6 0 -3.354403 0.500457 -0.693188 17 6 0 -2.675902 -1.462520 0.646140 18 8 0 -0.339058 -1.990042 0.745076 19 6 0 -3.747635 -0.389477 0.496389 20 6 0 -4.309191 1.663404 -0.896854 21 8 0 -2.946472 -2.352782 1.741256 22 8 0 -5.016674 -0.974953 0.264327 23 8 0 -4.036235 2.242344 -2.164143 24 1 0 1.285610 -0.343499 0.919087 25 1 0 2.379446 2.137623 -0.471931 26 1 0 2.073180 0.136619 -2.000490 27 1 0 0.907999 2.833011 1.232751 28 1 0 2.574285 2.989321 1.861841 29 1 0 -1.003802 -0.499503 -1.379297 30 1 0 3.424850 -1.610041 0.118661 31 1 0 0.879933 -2.058618 -0.728459 32 1 0 4.355381 0.981079 -1.198487 33 1 0 1.204845 1.947234 3.401358 34 1 0 -1.142783 -0.304663 1.671311 35 1 0 3.367880 -2.153626 -2.222253 36 1 0 5.990912 0.674172 0.399267 37 1 0 -3.354893 -0.110373 -1.609861 38 1 0 -2.723357 -2.109560 -0.238033 39 1 0 -0.759455 -2.698130 1.265475 40 1 0 -3.765023 0.239400 1.405974 41 1 0 -4.160563 2.384204 -0.077034 42 1 0 -5.336169 1.275105 -0.837111 43 1 0 -2.913400 -1.828437 2.560905 44 1 0 -5.077134 -1.744846 0.855339 45 1 0 -4.625906 3.002696 -2.275433 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4401241 0.1330287 0.1275332 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2304.7515054614 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) = -1297.86334853 A.U. after 9 cycles Convg = 0.5611D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000340019 RMS 0.000066352 Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.72D+00 RLast= 3.55D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00159 0.00247 0.00316 0.00422 0.00518 Eigenvalues --- 0.00567 0.00653 0.00815 0.01096 0.01307 Eigenvalues --- 0.01343 0.01344 0.01357 0.01367 0.01381 Eigenvalues --- 0.01388 0.01541 0.02763 0.02834 0.02937 Eigenvalues --- 0.02991 0.04328 0.04375 0.04526 0.04629 Eigenvalues --- 0.04677 0.04781 0.04833 0.04893 0.05032 Eigenvalues --- 0.05177 0.05279 0.05317 0.05438 0.05592 Eigenvalues --- 0.05727 0.05909 0.06070 0.06077 0.06128 Eigenvalues --- 0.06293 0.06393 0.06580 0.06779 0.06834 Eigenvalues --- 0.07212 0.07393 0.07823 0.07923 0.09149 Eigenvalues --- 0.09538 0.10311 0.10969 0.11267 0.11353 Eigenvalues --- 0.12032 0.12850 0.13684 0.13752 0.13858 Eigenvalues --- 0.14337 0.15024 0.15822 0.15992 0.16000 Eigenvalues --- 0.16017 0.16031 0.16073 0.16252 0.16601 Eigenvalues --- 0.16916 0.17192 0.18030 0.18517 0.19295 Eigenvalues --- 0.19389 0.20029 0.20867 0.21702 0.22080 Eigenvalues --- 0.22711 0.23020 0.26063 0.26490 0.26651 Eigenvalues --- 0.26789 0.27264 0.27716 0.27812 0.28387 Eigenvalues --- 0.29892 0.30802 0.33986 0.34132 0.34251 Eigenvalues --- 0.34332 0.34388 0.34470 0.34497 0.34504 Eigenvalues --- 0.34540 0.34596 0.34621 0.34662 0.34689 Eigenvalues --- 0.34810 0.37583 0.37736 0.38046 0.38410 Eigenvalues --- 0.39079 0.40062 0.41127 0.41516 0.41536 Eigenvalues --- 0.41684 0.41891 0.42056 0.42355 0.43668 Eigenvalues --- 0.50812 0.51176 0.51188 0.51263 0.51302 Eigenvalues --- 0.51406 0.51421 0.51508 0.687291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.288 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.44465 0.13085 -0.31112 -0.62351 0.26205 DIIS coeff's: 0.06371 0.04733 -0.02250 0.03207 -0.05562 DIIS coeff's: 0.03208 Cosine: 0.622 > 0.500 Length: 2.016 GDIIS step was calculated using 11 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.01097808 RMS(Int)= 0.00003257 Iteration 2 RMS(Cart)= 0.00008910 RMS(Int)= 0.00001186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001186 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90883 0.00004 0.00031 -0.00014 0.00019 2.90902 R2 2.70154 -0.00027 -0.00102 -0.00026 -0.00128 2.70026 R3 2.89160 -0.00002 -0.00045 -0.00001 -0.00044 2.89116 R4 2.06560 -0.00002 -0.00001 -0.00015 -0.00017 2.06543 R5 2.69053 0.00001 0.00062 -0.00020 0.00042 2.69095 R6 2.87569 0.00016 0.00036 0.00020 0.00057 2.87625 R7 2.08697 -0.00005 -0.00004 -0.00021 -0.00025 2.08672 R8 2.64922 0.00002 0.00017 -0.00006 0.00011 2.64933 R9 2.90498 0.00006 0.00030 -0.00045 -0.00015 2.90483 R10 2.69800 -0.00016 -0.00002 -0.00037 -0.00039 2.69761 R11 2.07458 0.00004 0.00006 0.00003 0.00009 2.07467 R12 2.69995 0.00005 -0.00040 0.00020 -0.00022 2.69973 R13 2.69263 -0.00003 -0.00011 0.00018 0.00007 2.69271 R14 2.07541 0.00001 -0.00012 0.00013 0.00000 2.07541 R15 2.07853 -0.00004 -0.00011 -0.00001 -0.00012 2.07841 R16 2.67473 -0.00013 -0.00059 0.00012 -0.00046 2.67427 R17 2.92323 0.00019 0.00018 -0.00016 0.00002 2.92325 R18 2.08149 0.00009 0.00031 0.00009 0.00040 2.08189 R19 2.88342 0.00013 0.00070 0.00002 0.00070 2.88412 R20 2.67225 -0.00007 0.00027 -0.00038 -0.00011 2.67214 R21 2.08447 -0.00000 0.00006 -0.00000 0.00005 2.08452 R22 1.84693 0.00002 0.00009 -0.00008 0.00001 1.84694 R23 2.62497 -0.00005 -0.00019 -0.00005 -0.00025 2.62472 R24 2.09156 0.00002 0.00012 0.00006 0.00019 2.09175 R25 1.82982 0.00003 0.00007 -0.00005 0.00002 1.82985 R26 2.69331 0.00010 -0.00008 -0.00002 -0.00009 2.69322 R27 2.89056 -0.00007 -0.00001 -0.00016 -0.00017 2.89039 R28 2.70531 -0.00014 -0.00003 -0.00023 -0.00026 2.70504 R29 2.08201 -0.00001 -0.00000 0.00009 0.00009 2.08210 R30 1.84013 0.00007 0.00004 0.00000 0.00005 1.84018 R31 1.83462 0.00002 0.00003 -0.00003 -0.00001 1.83462 R32 2.90410 0.00004 0.00057 -0.00056 0.00001 2.90411 R33 2.86936 0.00005 0.00081 -0.00048 0.00033 2.86969 R34 2.08162 -0.00002 -0.00001 0.00001 0.00001 2.08162 R35 2.87987 -0.00000 0.00002 -0.00012 -0.00011 2.87976 R36 2.71559 -0.00002 0.00005 -0.00010 -0.00005 2.71554 R37 2.07240 -0.00002 -0.00001 -0.00009 -0.00010 2.07229 R38 1.84085 -0.00006 -0.00022 -0.00006 -0.00028 1.84057 R39 2.67721 -0.00005 -0.00004 -0.00006 -0.00010 2.67711 R40 2.08995 -0.00002 0.00000 -0.00003 -0.00003 2.08992 R41 2.68294 -0.00016 -0.00043 -0.00011 -0.00054 2.68241 R42 2.08191 0.00000 -0.00006 0.00012 0.00005 2.08197 R43 2.07787 -0.00002 -0.00018 0.00005 -0.00013 2.07774 R44 1.83980 -0.00000 -0.00002 -0.00003 -0.00005 1.83975 R45 1.83769 0.00002 -0.00001 -0.00002 -0.00003 1.83766 R46 1.83043 0.00002 0.00007 -0.00006 0.00001 1.83044 A1 1.84821 0.00010 0.00108 0.00033 0.00137 1.84958 A2 1.90161 -0.00004 0.00073 -0.00036 0.00046 1.90207 A3 1.87673 -0.00006 -0.00096 0.00007 -0.00091 1.87582 A4 1.97276 -0.00016 -0.00189 -0.00051 -0.00243 1.97033 A5 1.93359 0.00002 0.00127 -0.00002 0.00126 1.93486 A6 1.92662 0.00014 -0.00016 0.00050 0.00033 1.92695 A7 1.91114 0.00003 -0.00036 0.00012 -0.00018 1.91096 A8 1.96733 -0.00008 -0.00086 0.00036 -0.00053 1.96680 A9 1.89394 0.00000 0.00046 -0.00019 0.00027 1.89422 A10 1.89360 0.00003 0.00024 0.00006 0.00028 1.89388 A11 1.92255 -0.00003 -0.00015 -0.00015 -0.00030 1.92226 A12 1.87499 0.00004 0.00067 -0.00022 0.00046 1.87545 A13 2.09841 0.00022 0.00057 0.00048 0.00105 2.09946 A14 1.93383 0.00004 0.00003 0.00033 0.00041 1.93424 A15 1.99725 0.00002 -0.00038 -0.00034 -0.00074 1.99650 A16 1.89516 -0.00005 -0.00012 -0.00040 -0.00054 1.89462 A17 1.91131 -0.00002 0.00055 0.00036 0.00088 1.91219 A18 1.88465 0.00003 -0.00034 0.00034 -0.00001 1.88464 A19 1.83604 -0.00002 0.00026 -0.00029 -0.00001 1.83603 A20 1.99279 -0.00005 -0.00012 0.00019 0.00010 1.99290 A21 1.90917 0.00015 0.00039 0.00024 0.00063 1.90980 A22 1.88573 0.00002 -0.00008 0.00012 0.00004 1.88577 A23 1.88312 -0.00003 -0.00008 0.00012 0.00003 1.88315 A24 1.94112 -0.00005 -0.00033 0.00028 -0.00004 1.94107 A25 1.94306 -0.00009 -0.00028 -0.00037 -0.00065 1.94241 A26 1.89985 0.00000 0.00038 -0.00037 0.00001 1.89986 A27 1.78756 -0.00006 -0.00002 0.00024 0.00022 1.78778 A28 2.00871 0.00013 0.00057 0.00026 0.00081 2.00952 A29 1.93672 -0.00006 -0.00087 -0.00018 -0.00106 1.93566 A30 1.88361 -0.00008 0.00012 0.00035 0.00049 1.88410 A31 1.93158 -0.00003 -0.00015 0.00001 -0.00013 1.93145 A32 1.91137 0.00008 0.00034 -0.00060 -0.00027 1.91110 A33 1.91421 -0.00004 -0.00002 -0.00080 -0.00078 1.91343 A34 1.91424 -0.00001 0.00063 -0.00032 0.00030 1.91454 A35 1.90773 0.00002 0.00005 0.00031 0.00036 1.90810 A36 1.92053 0.00006 -0.00028 0.00052 0.00023 1.92076 A37 1.86479 0.00000 -0.00029 0.00019 -0.00010 1.86468 A38 1.94169 -0.00003 -0.00013 0.00009 -0.00003 1.94165 A39 1.88443 -0.00001 -0.00061 -0.00023 -0.00084 1.88359 A40 1.91167 0.00002 0.00043 -0.00023 0.00022 1.91188 A41 1.88113 0.00003 0.00035 -0.00005 0.00030 1.88142 A42 1.90022 -0.00003 0.00017 -0.00016 0.00001 1.90023 A43 1.90742 0.00002 -0.00022 0.00014 -0.00009 1.90733 A44 1.91248 -0.00001 -0.00066 0.00016 -0.00049 1.91199 A45 1.95044 -0.00002 -0.00006 0.00013 0.00008 1.95052 A46 1.87612 0.00003 0.00010 0.00003 0.00013 1.87625 A47 2.00522 0.00004 0.00025 0.00011 0.00039 2.00562 A48 1.90561 0.00007 0.00104 0.00042 0.00147 1.90708 A49 1.95351 0.00008 -0.00083 -0.00063 -0.00145 1.95206 A50 1.86692 -0.00005 -0.00060 0.00040 -0.00020 1.86672 A51 1.88648 -0.00010 -0.00014 -0.00056 -0.00070 1.88579 A52 1.93115 -0.00001 0.00004 0.00001 0.00005 1.93120 A53 1.92060 0.00000 0.00048 0.00037 0.00085 1.92144 A54 1.82734 -0.00001 0.00041 -0.00036 0.00005 1.82738 A55 1.87133 0.00004 0.00043 0.00004 0.00047 1.87180 A56 1.88790 -0.00001 -0.00000 -0.00041 -0.00040 1.88750 A57 1.88933 -0.00002 -0.00001 -0.00021 -0.00023 1.88910 A58 1.93085 0.00000 0.00018 0.00004 0.00022 1.93107 A59 1.96758 0.00003 0.00053 -0.00005 0.00047 1.96805 A60 1.89962 0.00001 -0.00043 0.00026 -0.00017 1.89944 A61 1.88894 -0.00002 -0.00026 0.00038 0.00013 1.88907 A62 1.97775 -0.00003 0.00019 0.00034 0.00054 1.97830 A63 1.93283 0.00003 -0.00003 -0.00032 -0.00034 1.93249 A64 1.88909 -0.00000 -0.00030 0.00011 -0.00019 1.88891 A65 1.95917 -0.00002 0.00002 -0.00029 -0.00026 1.95891 A66 1.88155 0.00002 0.00001 0.00001 0.00001 1.88156 A67 1.81393 0.00000 0.00007 0.00015 0.00022 1.81415 A68 1.85275 0.00004 0.00018 0.00054 0.00072 1.85347 A69 1.87954 0.00001 0.00012 -0.00021 -0.00008 1.87946 A70 1.91955 0.00001 -0.00056 0.00014 -0.00042 1.91913 A71 1.88742 -0.00001 0.00039 -0.00012 0.00027 1.88769 A72 1.93377 0.00001 0.00015 0.00003 0.00018 1.93395 A73 1.90776 -0.00002 0.00003 -0.00011 -0.00008 1.90768 A74 1.93438 -0.00001 -0.00014 0.00026 0.00013 1.93451 A75 1.88720 0.00001 -0.00009 -0.00018 -0.00026 1.88694 A76 1.89279 -0.00001 -0.00068 0.00031 -0.00037 1.89242 A77 1.88551 0.00003 0.00072 -0.00050 0.00022 1.88573 A78 1.95142 0.00000 -0.00018 0.00046 0.00029 1.95171 A79 1.95203 -0.00002 -0.00001 0.00006 0.00005 1.95208 A80 1.89296 -0.00000 0.00023 -0.00017 0.00007 1.89303 A81 1.87709 -0.00006 0.00003 -0.00047 -0.00045 1.87665 A82 1.85805 0.00001 0.00025 -0.00010 0.00015 1.85820 A83 1.88138 0.00002 0.00028 0.00006 0.00034 1.88171 D1 -3.11549 0.00008 0.00161 0.00120 0.00279 -3.11270 D2 1.05808 0.00007 0.00212 0.00080 0.00292 1.06101 D3 -1.01641 0.00007 0.00151 0.00098 0.00249 -1.01392 D4 -0.98858 -0.00007 0.00038 0.00059 0.00095 -0.98763 D5 -3.09819 -0.00008 0.00090 0.00019 0.00108 -3.09711 D6 1.11050 -0.00008 0.00029 0.00036 0.00065 1.11115 D7 1.09976 0.00004 0.00006 0.00103 0.00108 1.10084 D8 -1.00985 0.00003 0.00057 0.00063 0.00120 -1.00864 D9 -3.08434 0.00002 -0.00004 0.00080 0.00077 -3.08357 D10 -2.90556 0.00027 0.01110 0.00546 0.01658 -2.88898 D11 1.29700 0.00034 0.01056 0.00598 0.01651 1.31351 D12 -0.87576 0.00026 0.01121 0.00571 0.01692 -0.85884 D13 0.94365 0.00004 -0.00068 0.00064 -0.00001 0.94364 D14 3.11487 0.00006 -0.00021 0.00112 0.00093 3.11580 D15 -1.12341 0.00002 -0.00019 0.00028 0.00009 -1.12332 D16 2.99317 0.00004 -0.00001 0.00050 0.00052 2.99369 D17 -1.11880 0.00006 0.00046 0.00098 0.00146 -1.11734 D18 0.92610 0.00002 0.00048 0.00014 0.00062 0.92672 D19 -1.11346 0.00006 0.00014 0.00048 0.00063 -1.11283 D20 1.05776 0.00007 0.00061 0.00096 0.00157 1.05933 D21 3.10266 0.00003 0.00063 0.00012 0.00073 3.10339 D22 1.09174 0.00004 -0.00034 -0.00044 -0.00074 1.09099 D23 -3.03769 -0.00001 -0.00147 0.00012 -0.00134 -3.03903 D24 -0.98980 0.00004 -0.00059 -0.00019 -0.00078 -0.99058 D25 0.87897 0.00005 -0.00028 0.00282 0.00256 0.88153 D26 -1.23652 0.00001 -0.00007 0.00227 0.00221 -1.23431 D27 2.99524 0.00001 -0.00044 0.00258 0.00216 2.99740 D28 -1.24062 0.00004 0.00056 0.00239 0.00294 -1.23769 D29 2.92707 -0.00000 0.00077 0.00184 0.00259 2.92966 D30 0.87565 0.00001 0.00040 0.00215 0.00254 0.87819 D31 2.96448 0.00003 0.00022 0.00266 0.00288 2.96736 D32 0.84898 -0.00001 0.00043 0.00210 0.00253 0.85152 D33 -1.20243 -0.00000 0.00006 0.00242 0.00248 -1.19995 D34 2.88539 0.00023 -0.00491 -0.00564 -0.01054 2.87485 D35 0.84664 0.00030 -0.00533 -0.00633 -0.01167 0.83497 D36 -1.33602 0.00014 -0.00549 -0.00557 -0.01106 -1.34708 D37 -0.94246 0.00001 0.00116 -0.00134 -0.00019 -0.94265 D38 -3.05349 -0.00003 0.00112 -0.00128 -0.00017 -3.05367 D39 1.09660 0.00000 0.00084 -0.00139 -0.00056 1.09604 D40 3.12138 -0.00003 0.00122 -0.00140 -0.00019 3.12120 D41 1.01035 -0.00006 0.00117 -0.00134 -0.00016 1.01018 D42 -1.12274 -0.00004 0.00090 -0.00145 -0.00055 -1.12329 D43 1.13098 -0.00001 0.00081 -0.00143 -0.00062 1.13036 D44 -0.98006 -0.00005 0.00077 -0.00137 -0.00060 -0.98066 D45 -3.11315 -0.00002 0.00049 -0.00148 -0.00098 -3.11413 D46 -0.65210 0.00001 -0.00324 -0.00110 -0.00435 -0.65645 D47 1.53104 0.00006 -0.00304 -0.00064 -0.00366 1.52738 D48 -2.73059 0.00007 -0.00304 -0.00022 -0.00326 -2.73385 D49 -1.08314 0.00001 -0.00008 -0.00035 -0.00044 -1.08358 D50 3.12654 -0.00004 -0.00026 -0.00036 -0.00063 3.12592 D51 1.00780 -0.00001 -0.00050 -0.00039 -0.00090 1.00690 D52 3.06298 -0.00006 -0.00353 -0.00385 -0.00738 3.05560 D53 -1.13861 0.00003 -0.00357 -0.00338 -0.00695 -1.14557 D54 0.98341 -0.00006 -0.00350 -0.00392 -0.00742 0.97599 D55 3.03044 -0.00007 0.00005 0.00024 0.00028 3.03072 D56 -1.12619 0.00001 0.00074 0.00082 0.00154 -1.12465 D57 0.96503 0.00004 0.00113 0.00031 0.00144 0.96648 D58 2.92208 -0.00005 -0.00131 -0.00128 -0.00259 2.91949 D59 -1.27314 -0.00007 -0.00130 -0.00210 -0.00340 -1.27654 D60 0.83176 -0.00005 -0.00159 -0.00176 -0.00335 0.82841 D61 0.93864 -0.00000 -0.00168 -0.00195 -0.00363 0.93501 D62 3.02660 -0.00002 -0.00168 -0.00277 -0.00445 3.02216 D63 -1.15168 -0.00000 -0.00197 -0.00243 -0.00439 -1.15607 D64 -1.16530 0.00004 -0.00180 -0.00182 -0.00361 -1.16891 D65 0.92266 0.00001 -0.00179 -0.00264 -0.00443 0.91824 D66 3.02756 0.00003 -0.00208 -0.00230 -0.00437 3.02319 D67 0.97217 -0.00004 -0.00038 0.00091 0.00053 0.97270 D68 3.02933 0.00002 0.00017 0.00079 0.00097 3.03029 D69 -1.11123 0.00000 -0.00047 0.00115 0.00069 -1.11055 D70 3.07940 -0.00004 0.00022 0.00034 0.00056 3.07996 D71 -1.14663 0.00001 0.00077 0.00022 0.00099 -1.14564 D72 0.99600 -0.00001 0.00013 0.00058 0.00071 0.99671 D73 -1.09371 -0.00004 -0.00028 0.00086 0.00058 -1.09313 D74 0.96345 0.00002 0.00027 0.00074 0.00101 0.96447 D75 3.10608 -0.00000 -0.00037 0.00110 0.00073 3.10681 D76 -0.75684 0.00002 0.00070 0.00154 0.00225 -0.75459 D77 -2.86406 0.00005 0.00050 0.00240 0.00288 -2.86117 D78 1.35588 0.00002 0.00111 0.00178 0.00289 1.35877 D79 -1.03728 0.00002 -0.00048 -0.00080 -0.00127 -1.03855 D80 -3.11350 -0.00003 -0.00108 -0.00057 -0.00165 -3.11515 D81 1.04988 -0.00002 -0.00007 -0.00095 -0.00102 1.04886 D82 1.16764 0.00005 0.00038 0.00082 0.00121 1.16884 D83 -2.97847 0.00007 0.00101 0.00038 0.00140 -2.97708 D84 -0.91147 0.00005 0.00080 0.00073 0.00154 -0.90994 D85 -0.91045 0.00001 0.00197 0.00138 0.00335 -0.90711 D86 -3.12999 0.00004 0.00180 0.00176 0.00355 -3.12644 D87 1.17542 0.00002 0.00190 0.00168 0.00357 1.17899 D88 -3.03936 -0.00007 0.00242 0.00224 0.00466 -3.03470 D89 1.02429 -0.00004 0.00225 0.00262 0.00486 1.02915 D90 -0.95349 -0.00006 0.00235 0.00254 0.00489 -0.94860 D91 1.13977 -0.00001 0.00190 0.00213 0.00403 1.14380 D92 -1.07977 0.00003 0.00173 0.00250 0.00423 -1.07553 D93 -3.05754 0.00001 0.00183 0.00243 0.00426 -3.05329 D94 -2.75995 -0.00011 -0.00645 -0.00349 -0.00995 -2.76990 D95 -0.66079 -0.00003 -0.00576 -0.00372 -0.00948 -0.67027 D96 1.44984 -0.00010 -0.00552 -0.00383 -0.00934 1.44050 D97 -0.99564 0.00001 0.00003 -0.00115 -0.00113 -0.99678 D98 -3.10456 -0.00001 0.00009 -0.00114 -0.00105 -3.10561 D99 1.06408 -0.00000 0.00034 -0.00146 -0.00112 1.06296 D100 -3.08414 0.00002 -0.00028 -0.00058 -0.00086 -3.08500 D101 1.09013 0.00000 -0.00022 -0.00056 -0.00078 1.08935 D102 -1.02441 0.00001 0.00003 -0.00089 -0.00085 -1.02526 D103 1.10312 0.00001 -0.00000 -0.00120 -0.00121 1.10192 D104 -1.00580 -0.00001 0.00006 -0.00118 -0.00112 -1.00692 D105 -3.12033 -0.00000 0.00031 -0.00151 -0.00120 -3.12153 D106 1.27060 -0.00000 0.00030 0.00191 0.00221 1.27281 D107 -0.84857 -0.00000 0.00097 0.00128 0.00224 -0.84633 D108 -2.89692 -0.00001 0.00066 0.00159 0.00224 -2.89468 D109 -2.92491 -0.00001 0.00062 0.00122 0.00185 -2.92307 D110 1.23910 -0.00001 0.00129 0.00059 0.00188 1.24097 D111 -0.80925 -0.00001 0.00098 0.00090 0.00188 -0.80738 D112 -0.82286 0.00001 0.00024 0.00177 0.00201 -0.82084 D113 -2.94203 0.00001 0.00090 0.00114 0.00204 -2.93999 D114 1.29280 0.00001 0.00059 0.00145 0.00204 1.29484 D115 0.93262 -0.00002 -0.00134 0.00020 -0.00113 0.93149 D116 3.03259 0.00001 -0.00184 0.00025 -0.00159 3.03100 D117 -1.11395 -0.00001 -0.00189 0.00052 -0.00136 -1.11531 D118 3.13828 -0.00002 -0.00118 -0.00019 -0.00137 3.13691 D119 -1.04494 0.00001 -0.00169 -0.00014 -0.00183 -1.04677 D120 1.09171 -0.00001 -0.00174 0.00013 -0.00160 1.09011 D121 -1.15757 -0.00001 -0.00109 -0.00015 -0.00124 -1.15880 D122 0.94241 0.00001 -0.00159 -0.00011 -0.00170 0.94071 D123 3.07905 -0.00001 -0.00164 0.00017 -0.00147 3.07758 D124 1.11264 -0.00001 -0.00206 0.00084 -0.00121 1.11143 D125 -1.11708 0.00002 -0.00233 0.00087 -0.00145 -1.11853 D126 3.13762 0.00000 -0.00238 0.00091 -0.00147 3.13615 D127 2.79596 0.00004 0.00469 0.00161 0.00630 2.80225 D128 0.71998 0.00001 0.00479 0.00177 0.00655 0.72654 D129 -1.40108 0.00003 0.00473 0.00171 0.00644 -1.39464 D130 -3.10670 0.00003 0.00286 0.00142 0.00428 -3.10241 D131 -1.02420 0.00001 0.00185 0.00197 0.00383 -1.02037 D132 1.10259 -0.00000 0.00204 0.00212 0.00416 1.10675 Item Value Threshold Converged? Maximum Force 0.000340 0.002500 YES RMS Force 0.000066 0.001667 YES Maximum Displacement 0.055435 0.010000 NO RMS Displacement 0.010998 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539385 0.000000 3 O 1.428916 2.371101 0.000000 4 C 1.529938 2.498487 2.466432 0.000000 5 O 2.420781 1.423991 3.629452 2.840215 0.000000 6 C 2.548311 1.522047 2.885349 3.874290 2.391781 7 C 2.455230 3.698246 1.401967 3.169065 4.844146 8 C 2.525014 2.893079 3.803561 1.537167 2.414341 9 O 2.486433 3.802397 3.013436 1.427515 4.166323 10 C 2.902281 2.394913 4.173522 2.503717 1.428634 11 O 2.846383 2.406136 3.303895 4.254241 2.904352 12 O 3.551606 4.463812 2.196005 4.412301 5.775469 13 C 2.981816 4.283708 2.490166 3.797026 5.196498 14 O 3.761845 4.162384 4.867854 2.414011 3.652632 15 O 4.144169 3.578897 5.486255 3.720789 2.276660 16 C 4.800952 5.846197 3.526016 5.494662 7.114004 17 C 4.464435 5.778921 3.778639 5.117109 6.723841 18 O 2.944809 4.362879 3.090966 3.356610 4.922944 19 C 5.197178 6.326937 4.161153 5.999465 7.468285 20 C 5.932448 6.745090 4.547804 6.702785 8.104597 21 O 5.350232 6.620018 4.912487 6.028836 7.395921 22 O 6.529384 7.715651 5.501576 7.198655 8.839142 23 O 6.171078 6.892979 4.759561 6.742602 8.273027 24 H 1.092979 2.138900 2.085333 2.168274 2.666411 25 H 2.160909 1.104243 2.584093 2.747279 2.080812 26 H 2.148245 2.748703 2.664679 1.097867 3.237433 27 H 2.856651 2.135060 2.623339 4.231942 3.320706 28 H 3.475038 2.134278 3.903784 4.626018 2.541625 29 H 2.889176 4.247640 2.069176 3.049872 5.280980 30 H 2.784065 3.277242 4.144929 2.168401 2.649466 31 H 2.514632 3.961283 3.048030 1.962572 4.319636 32 H 3.285635 2.635794 4.311446 2.768639 2.071086 33 H 3.765839 3.239314 4.032196 5.205914 3.719722 34 H 3.062332 4.064895 2.642557 4.216686 4.981295 35 H 3.865225 4.586068 4.815041 2.396740 4.299196 36 H 4.635170 3.762295 5.906247 4.409306 2.428294 37 H 5.035602 6.215480 3.844665 5.426618 7.422028 38 H 4.768624 6.204878 4.131705 5.101365 7.099681 39 H 3.874203 5.233214 4.007235 4.271197 5.709326 40 H 5.326785 6.264436 4.309463 6.359452 7.418233 41 H 5.927803 6.544914 4.556603 6.904918 7.924058 42 H 6.849779 7.743806 5.507326 7.584344 9.076210 43 H 5.409912 6.521703 4.985263 6.295735 7.298863 44 H 6.825787 8.058974 5.949324 7.484904 9.085177 45 H 6.988896 7.592290 5.565748 7.610958 8.995484 6 7 8 9 10 6 C 0.000000 7 C 4.086621 0.000000 8 C 4.299313 4.594019 0.000000 9 O 5.026732 3.068419 2.422810 0.000000 10 C 3.706251 5.287191 1.526209 3.759293 0.000000 11 O 1.424920 4.166315 4.579547 5.172777 4.243225 12 O 4.505953 1.415161 5.859010 4.413214 6.364882 13 C 4.458361 1.546915 4.948070 3.497370 5.751075 14 O 5.631290 5.523120 1.414034 2.808157 2.410118 15 O 4.657627 6.552195 2.378756 4.798000 1.388943 16 C 5.881721 2.394381 6.964491 5.181639 7.634491 17 C 5.877007 2.508771 6.316154 4.529560 7.227382 18 O 4.830371 2.467763 4.216561 2.815970 5.252647 19 C 6.216892 2.926281 7.334119 5.573119 8.084051 20 C 6.595567 3.689536 8.192123 6.530640 8.703725 21 O 6.597130 3.789248 7.018280 5.402927 7.953570 22 O 7.633254 4.197477 8.539406 6.593168 9.389033 23 O 6.918965 4.103479 8.264489 6.619210 8.728917 24 H 2.742968 2.696262 2.802047 2.772839 3.296572 25 H 2.131735 3.975224 3.269333 4.086352 2.645985 26 H 4.172700 3.469708 2.147132 2.016125 2.753822 27 H 1.098259 3.748033 4.963395 5.275711 4.498877 28 H 1.099846 5.158610 4.799861 5.891395 3.876275 29 H 4.920249 1.101689 4.533479 2.565439 5.439751 30 H 4.457368 4.779643 1.103080 2.710401 2.126369 31 H 4.988082 2.869099 2.806517 0.977359 4.136543 32 H 3.991396 5.501595 2.164511 4.066520 1.106906 33 H 1.948816 4.810197 5.534136 6.103855 5.109070 34 H 3.881084 2.144994 5.226261 4.231545 5.786053 35 H 6.040622 5.234710 1.909614 2.265177 3.210879 36 H 4.647235 7.081301 3.218879 5.602535 1.916055 37 H 6.494986 2.625294 6.922639 4.891111 7.745480 38 H 6.535148 2.781055 6.322930 4.247955 7.399215 39 H 5.579510 3.260608 4.995147 3.623402 6.058402 40 H 5.890367 3.316140 7.625234 6.140119 8.210283 41 H 6.157881 3.921825 8.332898 6.926342 8.681340 42 H 7.572444 4.505795 9.070133 7.272475 9.667270 43 H 6.284898 4.023720 7.230525 5.868341 8.014513 44 H 7.965092 4.637839 8.729924 6.807364 9.638888 45 H 7.510517 5.001594 9.119972 7.553443 9.499281 11 12 13 14 15 11 O 0.000000 12 O 4.688263 0.000000 13 C 4.017274 2.396881 0.000000 14 O 5.990243 6.796111 5.968423 0.000000 15 O 5.005602 7.672201 6.838219 2.854114 0.000000 16 C 5.916902 1.425193 2.899369 7.794732 8.925652 17 C 5.391573 2.788867 1.529531 7.201563 8.310779 18 O 4.274994 3.668593 1.431447 5.138711 6.173147 19 C 5.889998 2.399403 2.551325 8.250819 9.266218 20 C 6.766319 2.385764 4.306773 9.029174 10.032421 21 O 5.827630 4.122218 2.441304 7.930885 8.888463 22 O 7.275107 3.644724 3.789019 9.356232 10.562055 23 O 7.352425 2.892831 5.101099 8.959460 10.103379 24 H 2.460179 3.854098 2.600738 4.115768 4.305685 25 H 3.334569 4.569741 4.886381 4.299191 3.906802 26 H 4.855200 4.508611 4.448244 2.617353 4.046694 27 H 2.090259 3.839603 4.321455 6.235231 5.582630 28 H 2.092421 5.519195 5.553397 6.071932 4.621242 29 H 5.087017 2.077679 2.178144 5.209478 6.705665 30 H 4.390654 6.107928 4.779034 2.084911 2.562454 31 H 4.866851 4.274403 2.859965 3.409798 5.089226 32 H 4.829025 6.455379 6.229209 2.649276 2.072232 33 H 0.968312 5.116646 4.587334 6.943937 5.791182 34 H 3.235953 2.662702 1.101800 6.409803 6.817252 35 H 6.320757 6.540609 5.649503 0.973781 3.769871 36 H 5.105968 8.095938 7.420760 3.726410 0.970838 37 H 6.593091 2.086015 3.247959 7.575221 9.040890 38 H 6.159535 3.216727 2.142719 7.017413 8.485674 39 H 4.839967 4.300272 1.943052 5.864272 6.868799 40 H 5.468427 2.638421 2.828455 8.674735 9.360471 41 H 6.311563 2.529573 4.455508 9.294015 9.985327 42 H 7.624032 3.314097 4.882238 9.879777 10.978433 43 H 5.398997 4.231069 2.624856 8.267315 8.918907 44 H 7.445431 4.303056 3.914975 9.554270 10.736953 45 H 7.987142 3.723114 5.970479 9.826733 10.876777 16 17 18 19 20 16 C 0.000000 17 C 2.471208 0.000000 18 O 4.164490 2.396898 0.000000 19 C 1.536789 1.523904 3.773235 0.000000 20 C 1.518576 3.849984 5.638150 2.544320 0.000000 21 O 3.772543 1.437004 2.816115 2.458602 4.994867 22 O 2.419691 2.421363 4.809331 1.416668 2.967832 23 O 2.379351 4.844412 6.324837 3.753182 1.419470 24 H 4.977723 4.116902 2.316459 5.042090 6.209179 25 H 5.968124 6.303875 5.090761 6.693343 6.717803 26 H 5.608125 5.682178 4.236231 6.368433 6.664820 27 H 5.211022 5.603428 4.996721 5.685171 5.739515 28 H 6.905148 6.969691 5.869421 7.273262 7.518325 29 H 2.645711 2.800616 2.675296 3.327664 3.979308 30 H 7.148873 6.127657 3.836824 7.286199 8.460764 31 H 4.956833 3.876283 1.925595 5.084033 6.395604 32 H 7.746190 7.671810 5.887870 8.391520 8.699140 33 H 6.283103 5.830184 4.986850 6.173489 6.985493 34 H 3.338805 2.177619 2.084836 2.861179 4.531398 35 H 7.400466 6.743865 4.760466 7.834459 8.685877 36 H 9.411129 8.926460 6.877133 9.791282 10.427073 37 H 1.101548 2.715542 4.257590 2.160534 2.136917 38 H 2.724015 1.096611 2.578502 2.132339 4.145773 39 H 4.562321 2.365818 0.973985 3.856562 6.027113 40 H 2.155014 2.158602 4.141968 1.105940 2.762928 41 H 2.139533 4.187194 5.866520 2.863520 1.101730 42 H 2.132913 4.095380 6.173687 2.659551 1.099493 43 H 4.025120 1.963484 3.156366 2.651149 5.108815 44 H 3.226653 2.429431 4.748134 1.932257 3.907685 45 H 3.221895 5.681110 7.237359 4.468274 1.947924 21 22 23 24 25 21 O 0.000000 22 O 2.893097 0.000000 23 O 6.127584 4.146881 0.000000 24 H 4.745405 6.358815 6.668785 0.000000 25 H 7.301878 8.055514 6.642885 3.047041 0.000000 26 H 6.750762 7.542430 6.475857 3.061493 2.537214 27 H 6.453328 7.084345 6.023458 3.210924 2.358412 28 H 7.654261 8.687217 7.772846 3.694720 2.491508 29 H 4.119892 4.365052 4.161186 3.245787 4.395260 30 H 6.616613 8.469747 8.705117 2.612110 3.936187 31 H 4.584035 6.093529 6.690959 2.412313 4.463635 32 H 8.546641 9.689335 8.549533 3.956516 2.401914 33 H 6.167759 7.527412 7.649478 3.380089 4.052891 34 H 2.727732 4.177678 5.441737 2.527611 4.777359 35 H 7.477349 8.845785 8.620041 4.181207 4.739330 36 H 9.521401 11.128054 10.474144 4.843193 3.992974 37 H 4.052417 2.649704 2.510329 5.284523 6.271479 38 H 2.006726 2.606863 4.936144 4.525789 6.649518 39 H 2.269007 4.704140 6.849542 3.128275 6.017118 40 H 2.737825 2.084414 4.103503 5.096713 6.687471 41 H 5.218062 3.484148 2.095589 6.164767 6.547313 42 H 5.051769 2.524985 2.094104 7.032376 7.771006 43 H 0.973552 3.230999 6.336468 4.731941 7.260253 44 H 2.389032 0.972448 5.107453 6.508046 8.508478 45 H 6.901919 4.735727 0.968627 7.501498 7.287416 26 27 28 29 30 26 H 0.000000 27 H 4.368549 0.000000 28 H 4.827824 1.787884 0.000000 29 H 3.221209 4.643219 5.957511 0.000000 30 H 3.061019 5.225775 4.992847 4.812050 0.000000 31 H 2.803693 5.267869 5.920627 2.534970 2.717974 32 H 2.560097 4.608501 4.072604 5.575841 3.052079 33 H 5.764943 2.363904 2.306018 5.805986 5.323240 34 H 4.898923 3.748996 4.943327 3.059793 4.987232 35 H 2.639381 6.545906 6.616216 4.763198 2.404999 36 H 4.624408 5.587427 4.382268 7.322446 3.447832 37 H 5.467417 5.898851 7.530300 2.394683 7.161096 38 H 5.605553 6.292493 7.634661 2.623177 6.187068 39 H 5.178837 5.760112 6.602088 3.449416 4.470899 40 H 6.766747 5.316278 6.893335 3.992362 7.531367 41 H 6.902999 5.232917 7.012616 4.468251 8.572373 42 H 7.599347 6.741091 8.513453 4.714015 9.275420 43 H 7.043717 6.137098 7.297830 4.576826 6.789852 44 H 7.946569 7.517501 9.026667 4.816441 8.540861 45 H 7.299191 6.546583 8.296754 5.114964 9.583360 31 32 33 34 35 31 H 0.000000 32 H 4.638930 0.000000 33 H 5.764399 5.656823 0.000000 34 H 3.601924 6.319716 3.660908 0.000000 35 H 2.902271 3.441549 7.288385 6.238138 0.000000 36 H 5.903491 2.306945 5.788253 7.293878 4.663586 37 H 4.752258 7.810623 7.070213 3.962677 7.071071 38 H 3.656888 7.796260 6.699034 3.065904 6.432940 39 H 2.675440 6.763563 5.455861 2.455014 5.443805 40 H 5.617850 8.552579 5.590578 2.694606 8.362970 41 H 6.756784 8.697163 6.395787 4.409053 9.052809 42 H 7.064625 9.706601 7.805395 5.138915 9.471731 43 H 5.042820 8.641210 5.606926 2.496141 7.913886 44 H 6.194574 10.036786 7.685302 4.270387 9.024647 45 H 7.638974 9.273087 8.202613 6.220072 9.518921 36 37 38 39 40 36 H 0.000000 37 H 9.599040 0.000000 38 H 9.176421 2.505274 0.000000 39 H 7.588401 4.658279 2.544515 0.000000 40 H 9.803833 3.063683 3.050316 4.208154 0.000000 41 H 10.296458 3.036586 4.721662 6.263911 2.639674 42 H 11.408656 2.539379 4.317764 6.417636 2.928208 43 H 9.479266 4.531514 2.819265 2.662844 2.516021 44 H 11.335635 3.425006 2.624312 4.447698 2.439369 45 H 11.195523 3.427911 5.822986 7.745913 4.684081 41 42 43 44 45 41 H 0.000000 42 H 1.786033 0.000000 43 H 5.125383 5.201147 0.000000 44 H 4.330455 3.469868 2.759016 0.000000 45 H 2.329613 2.358988 7.047143 5.704695 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 1.386461 0.283510 0.024689 2 6 0 2.305589 1.457344 0.408125 3 8 0 0.132873 0.867086 -0.335529 4 6 0 2.030204 -0.498591 -1.121881 5 8 0 3.596261 0.959473 0.745827 6 6 0 1.773148 2.259007 1.587307 7 6 0 -1.013626 0.067754 -0.445618 8 6 0 3.460906 -0.925708 -0.756441 9 8 0 1.285288 -1.639042 -1.548813 10 6 0 4.267270 0.297011 -0.327432 11 8 0 1.445874 1.372542 2.653829 12 8 0 -2.054569 1.026460 -0.445677 13 6 0 -1.256346 -0.899483 0.736958 14 8 0 4.073234 -1.543528 -1.871270 15 8 0 5.510042 -0.113280 0.137696 16 6 0 -3.355838 0.499750 -0.691546 17 6 0 -2.674467 -1.464897 0.643657 18 8 0 -0.339028 -1.998292 0.723240 19 6 0 -3.744974 -0.389938 0.499567 20 6 0 -4.309881 1.664180 -0.891492 21 8 0 -2.940664 -2.353858 1.740866 22 8 0 -5.016115 -0.972800 0.272809 23 8 0 -4.042655 2.240708 -2.160783 24 1 0 1.280456 -0.352281 0.907376 25 1 0 2.376491 2.143676 -0.454009 26 1 0 2.086018 0.154800 -2.002380 27 1 0 0.889601 2.816453 1.248530 28 1 0 2.551616 2.975391 1.888040 29 1 0 -1.007881 -0.499939 -1.389763 30 1 0 3.428280 -1.607164 0.110356 31 1 0 0.891534 -2.054809 -0.756774 32 1 0 4.358919 0.997788 -1.179344 33 1 0 1.185913 1.914128 3.413259 34 1 0 -1.131617 -0.313852 1.661858 35 1 0 3.386933 -2.129710 -2.236824 36 1 0 5.987137 0.682225 0.424189 37 1 0 -3.360679 -0.111157 -1.608158 38 1 0 -2.728185 -2.112207 -0.239893 39 1 0 -0.753084 -2.704459 1.251002 40 1 0 -3.756941 0.238370 1.409616 41 1 0 -4.155264 2.385544 -0.073240 42 1 0 -5.337191 1.277932 -0.825675 43 1 0 -2.900468 -1.828963 2.559812 44 1 0 -5.077900 -1.739509 0.867784 45 1 0 -4.628691 3.004353 -2.268699 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4406346 0.1329175 0.1276421 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2304.8039869715 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) = -1297.86335460 A.U. after 9 cycles Convg = 0.9520D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000434377 RMS 0.000054977 Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.61D+00 RLast= 4.89D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00142 0.00256 0.00333 0.00383 0.00500 Eigenvalues --- 0.00567 0.00661 0.00802 0.01031 0.01295 Eigenvalues --- 0.01342 0.01345 0.01361 0.01369 0.01381 Eigenvalues --- 0.01388 0.01545 0.02763 0.02832 0.02935 Eigenvalues --- 0.02983 0.04332 0.04368 0.04539 0.04610 Eigenvalues --- 0.04677 0.04785 0.04824 0.04896 0.05078 Eigenvalues --- 0.05178 0.05302 0.05320 0.05441 0.05597 Eigenvalues --- 0.05734 0.05919 0.06062 0.06074 0.06142 Eigenvalues --- 0.06293 0.06397 0.06549 0.06809 0.06857 Eigenvalues --- 0.07203 0.07399 0.07867 0.07944 0.09168 Eigenvalues --- 0.09555 0.10205 0.10986 0.11183 0.11352 Eigenvalues --- 0.12165 0.12520 0.13661 0.13767 0.13808 Eigenvalues --- 0.14342 0.15116 0.15861 0.15986 0.15999 Eigenvalues --- 0.16018 0.16025 0.16061 0.16257 0.16562 Eigenvalues --- 0.16934 0.17421 0.18204 0.18503 0.19314 Eigenvalues --- 0.19394 0.20103 0.20878 0.21430 0.22143 Eigenvalues --- 0.22746 0.22971 0.26096 0.26388 0.26676 Eigenvalues --- 0.26816 0.27323 0.27685 0.27905 0.28366 Eigenvalues --- 0.29781 0.30942 0.33969 0.34192 0.34242 Eigenvalues --- 0.34332 0.34383 0.34471 0.34498 0.34508 Eigenvalues --- 0.34528 0.34596 0.34604 0.34641 0.34737 Eigenvalues --- 0.34832 0.37632 0.37806 0.38101 0.38384 Eigenvalues --- 0.39219 0.40177 0.41094 0.41530 0.41577 Eigenvalues --- 0.41741 0.41847 0.41959 0.42462 0.42820 Eigenvalues --- 0.50874 0.51153 0.51185 0.51253 0.51297 Eigenvalues --- 0.51407 0.51422 0.51484 0.702701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.03570 0.40705 -0.34945 -0.10500 -0.02712 DIIS coeff's: 0.14367 -0.07069 -0.03008 -0.00987 0.02323 DIIS coeff's: -0.02084 -0.00267 0.00432 0.00176 Cosine: 0.790 > 0.500 Length: 1.338 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00683909 RMS(Int)= 0.00001012 Iteration 2 RMS(Cart)= 0.00002853 RMS(Int)= 0.00000410 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000410 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90902 -0.00005 -0.00009 -0.00013 -0.00021 2.90880 R2 2.70026 -0.00006 -0.00031 -0.00007 -0.00037 2.69989 R3 2.89116 -0.00017 -0.00031 0.00006 -0.00024 2.89092 R4 2.06543 -0.00000 -0.00008 -0.00000 -0.00009 2.06534 R5 2.69095 -0.00010 0.00010 -0.00021 -0.00010 2.69085 R6 2.87625 -0.00005 0.00013 -0.00017 -0.00003 2.87622 R7 2.08672 0.00001 -0.00012 0.00009 -0.00003 2.08669 R8 2.64933 -0.00012 -0.00000 -0.00012 -0.00013 2.64921 R9 2.90483 0.00002 0.00009 -0.00007 0.00002 2.90484 R10 2.69761 0.00005 -0.00014 -0.00005 -0.00019 2.69742 R11 2.07467 0.00001 0.00006 0.00002 0.00007 2.07474 R12 2.69973 0.00015 0.00005 0.00033 0.00038 2.70011 R13 2.69271 0.00001 -0.00007 0.00018 0.00011 2.69281 R14 2.07541 0.00001 -0.00002 0.00005 0.00003 2.07544 R15 2.07841 -0.00000 -0.00006 0.00001 -0.00005 2.07836 R16 2.67427 -0.00002 -0.00017 0.00009 -0.00007 2.67419 R17 2.92325 -0.00015 0.00022 -0.00016 0.00006 2.92330 R18 2.08189 0.00001 0.00014 0.00003 0.00017 2.08206 R19 2.88412 0.00001 0.00047 -0.00016 0.00030 2.88442 R20 2.67214 -0.00004 -0.00007 -0.00005 -0.00013 2.67201 R21 2.08452 -0.00001 0.00003 -0.00006 -0.00003 2.08449 R22 1.84694 -0.00004 0.00003 -0.00002 0.00001 1.84695 R23 2.62472 -0.00000 -0.00021 0.00018 -0.00003 2.62469 R24 2.09175 -0.00002 0.00006 -0.00009 -0.00003 2.09172 R25 1.82985 0.00001 0.00003 -0.00001 0.00002 1.82987 R26 2.69322 0.00010 -0.00003 0.00030 0.00027 2.69349 R27 2.89039 0.00002 -0.00006 0.00012 0.00005 2.89045 R28 2.70504 -0.00004 -0.00004 -0.00003 -0.00007 2.70498 R29 2.08210 0.00001 -0.00002 0.00001 -0.00000 2.08210 R30 1.84018 0.00004 0.00004 0.00008 0.00012 1.84030 R31 1.83462 0.00001 0.00002 0.00000 0.00002 1.83464 R32 2.90411 0.00006 0.00030 -0.00019 0.00010 2.90421 R33 2.86969 -0.00002 0.00011 -0.00003 0.00008 2.86977 R34 2.08162 -0.00002 -0.00005 -0.00000 -0.00005 2.08157 R35 2.87976 0.00005 0.00006 0.00005 0.00011 2.87987 R36 2.71554 0.00002 -0.00002 0.00008 0.00006 2.71561 R37 2.07229 -0.00001 0.00002 -0.00008 -0.00006 2.07224 R38 1.84057 -0.00001 -0.00003 0.00000 -0.00003 1.84054 R39 2.67711 -0.00002 -0.00015 0.00007 -0.00008 2.67703 R40 2.08992 -0.00001 -0.00004 0.00000 -0.00004 2.08988 R41 2.68241 0.00001 -0.00025 0.00013 -0.00011 2.68230 R42 2.08197 -0.00002 -0.00004 0.00001 -0.00003 2.08194 R43 2.07774 0.00002 -0.00007 0.00010 0.00003 2.07778 R44 1.83975 0.00001 0.00003 -0.00001 0.00002 1.83977 R45 1.83766 0.00002 0.00002 0.00004 0.00006 1.83772 R46 1.83044 0.00001 0.00003 -0.00001 0.00003 1.83047 A1 1.84958 0.00004 0.00074 0.00005 0.00078 1.85035 A2 1.90207 0.00004 -0.00019 -0.00006 -0.00023 1.90184 A3 1.87582 0.00004 -0.00047 0.00028 -0.00019 1.87564 A4 1.97033 -0.00004 -0.00040 -0.00032 -0.00072 1.96961 A5 1.93486 -0.00002 0.00030 0.00005 0.00035 1.93520 A6 1.92695 -0.00005 0.00003 0.00003 0.00005 1.92701 A7 1.91096 -0.00001 -0.00034 -0.00021 -0.00053 1.91043 A8 1.96680 0.00001 -0.00030 0.00015 -0.00017 1.96663 A9 1.89422 0.00001 0.00028 0.00015 0.00042 1.89464 A10 1.89388 0.00001 0.00023 0.00004 0.00027 1.89415 A11 1.92226 0.00001 -0.00003 0.00019 0.00015 1.92241 A12 1.87545 -0.00003 0.00016 -0.00031 -0.00014 1.87531 A13 2.09946 -0.00043 0.00027 -0.00007 0.00021 2.09967 A14 1.93424 0.00004 -0.00013 -0.00002 -0.00014 1.93410 A15 1.99650 -0.00017 -0.00052 0.00019 -0.00034 1.99616 A16 1.89462 0.00002 -0.00011 -0.00026 -0.00037 1.89425 A17 1.91219 0.00008 0.00057 -0.00006 0.00050 1.91269 A18 1.88464 -0.00000 0.00003 0.00012 0.00015 1.88479 A19 1.83603 0.00004 0.00021 0.00003 0.00023 1.83626 A20 1.99290 -0.00000 -0.00007 0.00009 0.00003 1.99293 A21 1.90980 -0.00002 0.00013 -0.00007 0.00006 1.90986 A22 1.88577 0.00002 -0.00013 0.00013 -0.00000 1.88576 A23 1.88315 0.00001 0.00015 0.00004 0.00019 1.88334 A24 1.94107 -0.00001 -0.00012 -0.00022 -0.00033 1.94074 A25 1.94241 0.00002 -0.00009 0.00022 0.00013 1.94254 A26 1.89986 -0.00001 0.00005 -0.00009 -0.00003 1.89983 A27 1.78778 0.00000 -0.00016 -0.00017 -0.00032 1.78746 A28 2.00952 -0.00008 0.00040 0.00025 0.00064 2.01016 A29 1.93566 0.00005 -0.00011 -0.00003 -0.00014 1.93552 A30 1.88410 0.00007 -0.00008 0.00008 0.00000 1.88411 A31 1.93145 0.00004 0.00006 -0.00019 -0.00013 1.93132 A32 1.91110 -0.00007 -0.00011 0.00004 -0.00008 1.91102 A33 1.91343 -0.00006 -0.00051 -0.00004 -0.00055 1.91288 A34 1.91454 -0.00001 0.00024 -0.00019 0.00005 1.91459 A35 1.90810 0.00003 0.00024 -0.00003 0.00022 1.90831 A36 1.92076 0.00008 0.00015 0.00037 0.00052 1.92128 A37 1.86468 -0.00002 0.00007 -0.00018 -0.00011 1.86457 A38 1.94165 -0.00002 -0.00021 0.00007 -0.00014 1.94151 A39 1.88359 0.00008 0.00007 0.00031 0.00038 1.88397 A40 1.91188 -0.00003 0.00022 -0.00013 0.00009 1.91198 A41 1.88142 0.00001 0.00000 0.00002 0.00003 1.88145 A42 1.90023 -0.00000 -0.00002 -0.00014 -0.00016 1.90007 A43 1.90733 0.00003 0.00005 0.00023 0.00028 1.90761 A44 1.91199 0.00003 -0.00008 0.00001 -0.00006 1.91192 A45 1.95052 -0.00003 -0.00017 -0.00000 -0.00017 1.95035 A46 1.87625 -0.00001 -0.00007 -0.00001 -0.00007 1.87617 A47 2.00562 -0.00002 0.00003 0.00019 0.00020 2.00581 A48 1.90708 -0.00000 0.00004 0.00010 0.00013 1.90722 A49 1.95206 -0.00013 0.00008 -0.00028 -0.00021 1.95185 A50 1.86672 0.00005 0.00003 0.00038 0.00041 1.86713 A51 1.88579 0.00010 -0.00023 -0.00004 -0.00025 1.88554 A52 1.93120 -0.00003 0.00016 -0.00026 -0.00010 1.93110 A53 1.92144 0.00001 -0.00007 0.00009 0.00001 1.92146 A54 1.82738 0.00001 -0.00013 0.00008 -0.00005 1.82733 A55 1.87180 -0.00002 0.00001 0.00003 0.00005 1.87185 A56 1.88750 -0.00002 -0.00013 -0.00011 -0.00024 1.88726 A57 1.88910 0.00000 -0.00015 0.00015 0.00001 1.88910 A58 1.93107 -0.00001 0.00003 -0.00021 -0.00018 1.93088 A59 1.96805 0.00004 0.00032 0.00001 0.00033 1.96837 A60 1.89944 0.00001 0.00005 0.00013 0.00018 1.89962 A61 1.88907 -0.00002 -0.00012 0.00003 -0.00009 1.88898 A62 1.97830 0.00001 0.00022 0.00009 0.00030 1.97860 A63 1.93249 -0.00002 -0.00025 0.00011 -0.00013 1.93236 A64 1.88891 0.00001 -0.00015 -0.00005 -0.00020 1.88871 A65 1.95891 0.00003 -0.00016 0.00015 -0.00000 1.95890 A66 1.88156 -0.00003 0.00009 -0.00023 -0.00014 1.88143 A67 1.81415 0.00001 0.00026 -0.00011 0.00015 1.81429 A68 1.85347 -0.00005 -0.00001 0.00002 0.00001 1.85348 A69 1.87946 -0.00003 -0.00008 0.00004 -0.00004 1.87941 A70 1.91913 0.00004 -0.00003 0.00034 0.00031 1.91944 A71 1.88769 0.00001 0.00012 -0.00022 -0.00010 1.88760 A72 1.93395 -0.00002 0.00003 -0.00017 -0.00014 1.93381 A73 1.90768 0.00002 0.00018 -0.00016 0.00002 1.90770 A74 1.93451 -0.00001 -0.00021 0.00016 -0.00006 1.93445 A75 1.88694 0.00005 -0.00010 0.00027 0.00017 1.88711 A76 1.89242 -0.00000 -0.00033 0.00029 -0.00004 1.89237 A77 1.88573 0.00001 0.00029 -0.00010 0.00019 1.88592 A78 1.95171 -0.00003 -0.00005 -0.00008 -0.00013 1.95158 A79 1.95208 -0.00002 0.00005 -0.00011 -0.00006 1.95202 A80 1.89303 -0.00000 0.00012 -0.00025 -0.00012 1.89290 A81 1.87665 -0.00001 0.00001 -0.00012 -0.00011 1.87653 A82 1.85820 -0.00002 -0.00005 0.00002 -0.00003 1.85817 A83 1.88171 -0.00000 0.00006 0.00003 0.00009 1.88180 D1 -3.11270 0.00000 -0.00076 0.00013 -0.00063 -3.11333 D2 1.06101 -0.00001 -0.00062 0.00013 -0.00050 1.06051 D3 -1.01392 0.00001 -0.00083 0.00032 -0.00050 -1.01442 D4 -0.98763 -0.00000 -0.00091 -0.00025 -0.00117 -0.98880 D5 -3.09711 -0.00002 -0.00077 -0.00026 -0.00103 -3.09814 D6 1.11115 0.00001 -0.00097 -0.00006 -0.00104 1.11011 D7 1.10084 -0.00002 -0.00126 -0.00009 -0.00134 1.09950 D8 -1.00864 -0.00003 -0.00112 -0.00009 -0.00120 -1.00985 D9 -3.08357 -0.00001 -0.00132 0.00010 -0.00121 -3.08478 D10 -2.88898 -0.00018 0.00421 0.00153 0.00574 -2.88323 D11 1.31351 -0.00023 0.00419 0.00175 0.00593 1.31944 D12 -0.85884 -0.00011 0.00422 0.00191 0.00614 -0.85270 D13 0.94364 0.00002 0.00132 0.00029 0.00161 0.94526 D14 3.11580 0.00003 0.00157 0.00034 0.00191 3.11771 D15 -1.12332 -0.00001 0.00143 0.00031 0.00174 -1.12158 D16 2.99369 0.00007 0.00186 0.00012 0.00199 2.99568 D17 -1.11734 0.00008 0.00211 0.00017 0.00229 -1.11505 D18 0.92672 0.00004 0.00198 0.00014 0.00212 0.92884 D19 -1.11283 -0.00002 0.00198 -0.00004 0.00195 -1.11088 D20 1.05933 -0.00002 0.00223 0.00001 0.00225 1.06157 D21 3.10339 -0.00006 0.00209 -0.00002 0.00207 3.10547 D22 1.09099 -0.00001 0.00009 0.00022 0.00032 1.09132 D23 -3.03903 0.00000 -0.00035 0.00030 -0.00004 -3.03907 D24 -0.99058 -0.00002 -0.00002 0.00006 0.00003 -0.99055 D25 0.88153 -0.00002 -0.00209 -0.00193 -0.00401 0.87751 D26 -1.23431 -0.00000 -0.00196 -0.00169 -0.00364 -1.23796 D27 2.99740 -0.00000 -0.00203 -0.00168 -0.00371 2.99370 D28 -1.23769 -0.00002 -0.00163 -0.00179 -0.00343 -1.24112 D29 2.92966 -0.00000 -0.00150 -0.00156 -0.00306 2.92660 D30 0.87819 -0.00000 -0.00157 -0.00154 -0.00312 0.87507 D31 2.96736 -0.00003 -0.00182 -0.00186 -0.00368 2.96368 D32 0.85152 -0.00001 -0.00168 -0.00163 -0.00331 0.84821 D33 -1.19995 -0.00001 -0.00176 -0.00161 -0.00337 -1.20332 D34 2.87485 -0.00019 -0.00766 -0.00161 -0.00928 2.86557 D35 0.83497 -0.00024 -0.00768 -0.00172 -0.00939 0.82558 D36 -1.34708 -0.00012 -0.00773 -0.00194 -0.00967 -1.35675 D37 -0.94265 -0.00002 -0.00060 -0.00015 -0.00075 -0.94340 D38 -3.05367 -0.00008 -0.00062 -0.00046 -0.00107 -3.05474 D39 1.09604 -0.00006 -0.00066 -0.00040 -0.00107 1.09498 D40 3.12120 0.00011 -0.00025 -0.00033 -0.00058 3.12062 D41 1.01018 0.00005 -0.00026 -0.00064 -0.00090 1.00928 D42 -1.12329 0.00007 -0.00031 -0.00059 -0.00090 -1.12419 D43 1.13036 0.00002 -0.00079 -0.00040 -0.00119 1.12917 D44 -0.98066 -0.00003 -0.00081 -0.00071 -0.00152 -0.98217 D45 -3.11413 -0.00002 -0.00086 -0.00065 -0.00151 -3.11564 D46 -0.65645 0.00003 0.00128 -0.00043 0.00085 -0.65560 D47 1.52738 0.00002 0.00117 -0.00036 0.00081 1.52819 D48 -2.73385 0.00007 0.00158 -0.00023 0.00135 -2.73250 D49 -1.08358 -0.00003 0.00018 -0.00011 0.00007 -1.08351 D50 3.12592 -0.00005 -0.00001 -0.00033 -0.00033 3.12558 D51 1.00690 -0.00001 0.00021 -0.00025 -0.00005 1.00685 D52 3.05560 -0.00002 -0.00231 -0.00227 -0.00458 3.05102 D53 -1.14557 -0.00002 -0.00245 -0.00230 -0.00475 -1.15031 D54 0.97599 -0.00003 -0.00251 -0.00242 -0.00493 0.97106 D55 3.03072 0.00006 -0.00063 0.00008 -0.00057 3.03015 D56 -1.12465 0.00001 -0.00030 0.00031 0.00001 -1.12464 D57 0.96648 -0.00001 -0.00045 0.00029 -0.00017 0.96631 D58 2.91949 0.00002 -0.00020 -0.00046 -0.00066 2.91883 D59 -1.27654 0.00006 -0.00039 -0.00061 -0.00102 -1.27756 D60 0.82841 0.00003 -0.00043 -0.00042 -0.00086 0.82755 D61 0.93501 0.00001 -0.00018 -0.00044 -0.00063 0.93438 D62 3.02216 0.00005 -0.00038 -0.00060 -0.00099 3.02117 D63 -1.15607 0.00002 -0.00042 -0.00041 -0.00083 -1.15690 D64 -1.16891 -0.00004 -0.00014 -0.00028 -0.00043 -1.16934 D65 0.91824 0.00000 -0.00034 -0.00044 -0.00078 0.91746 D66 3.02319 -0.00003 -0.00038 -0.00025 -0.00062 3.02257 D67 0.97270 -0.00001 -0.00008 -0.00007 -0.00014 0.97256 D68 3.03029 -0.00001 0.00009 0.00002 0.00011 3.03040 D69 -1.11055 -0.00001 -0.00014 0.00017 0.00003 -1.11052 D70 3.07996 -0.00001 -0.00000 -0.00010 -0.00011 3.07985 D71 -1.14564 -0.00000 0.00016 -0.00001 0.00014 -1.14550 D72 0.99671 -0.00000 -0.00007 0.00014 0.00007 0.99677 D73 -1.09313 -0.00000 -0.00013 0.00009 -0.00005 -1.09317 D74 0.96447 0.00000 0.00003 0.00017 0.00020 0.96467 D75 3.10681 0.00000 -0.00020 0.00033 0.00013 3.10694 D76 -0.75459 0.00001 0.00126 0.00134 0.00261 -0.75198 D77 -2.86117 0.00003 0.00165 0.00128 0.00293 -2.85825 D78 1.35877 0.00002 0.00159 0.00122 0.00282 1.36159 D79 -1.03855 -0.00001 -0.00007 -0.00057 -0.00063 -1.03919 D80 -3.11515 0.00001 -0.00036 -0.00056 -0.00092 -3.11607 D81 1.04886 -0.00003 -0.00018 -0.00073 -0.00091 1.04795 D82 1.16884 -0.00004 0.00043 -0.00009 0.00034 1.16919 D83 -2.97708 0.00000 0.00065 -0.00005 0.00059 -2.97648 D84 -0.90994 -0.00003 0.00043 -0.00005 0.00038 -0.90956 D85 -0.90711 -0.00000 0.00036 0.00023 0.00060 -0.90651 D86 -3.12644 -0.00003 0.00061 -0.00014 0.00047 -3.12597 D87 1.17899 -0.00003 0.00051 -0.00004 0.00048 1.17947 D88 -3.03470 0.00010 0.00039 0.00054 0.00092 -3.03378 D89 1.02915 0.00007 0.00064 0.00017 0.00080 1.02995 D90 -0.94860 0.00006 0.00054 0.00026 0.00080 -0.94780 D91 1.14380 0.00004 0.00052 0.00061 0.00113 1.14493 D92 -1.07553 0.00002 0.00077 0.00024 0.00100 -1.07453 D93 -3.05329 0.00001 0.00067 0.00033 0.00100 -3.05228 D94 -2.76990 -0.00003 -0.00085 -0.00230 -0.00314 -2.77304 D95 -0.67027 -0.00005 -0.00089 -0.00237 -0.00326 -0.67353 D96 1.44050 -0.00002 -0.00088 -0.00265 -0.00353 1.43697 D97 -0.99678 0.00001 0.00001 -0.00003 -0.00001 -0.99679 D98 -3.10561 0.00003 0.00004 -0.00005 -0.00000 -3.10562 D99 1.06296 0.00002 0.00024 -0.00031 -0.00006 1.06290 D100 -3.08500 -0.00001 0.00009 -0.00015 -0.00006 -3.08506 D101 1.08935 0.00001 0.00012 -0.00017 -0.00005 1.08930 D102 -1.02526 -0.00000 0.00032 -0.00043 -0.00011 -1.02537 D103 1.10192 -0.00002 0.00000 -0.00028 -0.00027 1.10165 D104 -1.00692 0.00001 0.00003 -0.00029 -0.00026 -1.00718 D105 -3.12153 -0.00000 0.00023 -0.00055 -0.00032 -3.12185 D106 1.27281 -0.00002 -0.00157 -0.00013 -0.00170 1.27111 D107 -0.84633 -0.00001 -0.00126 -0.00036 -0.00162 -0.84795 D108 -2.89468 -0.00001 -0.00139 -0.00017 -0.00156 -2.89624 D109 -2.92307 -0.00002 -0.00164 -0.00017 -0.00180 -2.92487 D110 1.24097 -0.00001 -0.00133 -0.00039 -0.00172 1.23925 D111 -0.80738 -0.00001 -0.00146 -0.00020 -0.00166 -0.80904 D112 -0.82084 0.00000 -0.00146 0.00002 -0.00144 -0.82228 D113 -2.93999 0.00001 -0.00115 -0.00021 -0.00135 -2.94135 D114 1.29484 0.00001 -0.00128 -0.00002 -0.00129 1.29355 D115 0.93149 0.00001 -0.00028 0.00005 -0.00023 0.93127 D116 3.03100 0.00003 -0.00035 0.00040 0.00005 3.03105 D117 -1.11531 0.00001 -0.00047 0.00037 -0.00010 -1.11541 D118 3.13691 0.00001 -0.00056 0.00040 -0.00016 3.13675 D119 -1.04677 0.00003 -0.00063 0.00075 0.00011 -1.04665 D120 1.09011 0.00000 -0.00076 0.00073 -0.00004 1.09007 D121 -1.15880 0.00002 -0.00029 0.00022 -0.00007 -1.15887 D122 0.94071 0.00003 -0.00036 0.00056 0.00021 0.94091 D123 3.07758 0.00001 -0.00049 0.00054 0.00006 3.07764 D124 1.11143 0.00001 -0.00053 0.00114 0.00061 1.11204 D125 -1.11853 -0.00000 -0.00050 0.00081 0.00032 -1.11822 D126 3.13615 0.00002 -0.00068 0.00108 0.00040 3.13654 D127 2.80225 -0.00002 0.00043 0.00022 0.00065 2.80290 D128 0.72654 0.00000 0.00053 0.00006 0.00059 0.72712 D129 -1.39464 0.00000 0.00042 0.00027 0.00069 -1.39395 D130 -3.10241 0.00002 0.00186 0.00062 0.00248 -3.09993 D131 -1.02037 0.00002 0.00135 0.00110 0.00246 -1.01791 D132 1.10675 -0.00002 0.00154 0.00064 0.00217 1.10892 Item Value Threshold Converged? Maximum Force 0.000434 0.002500 YES RMS Force 0.000055 0.001667 YES Maximum Displacement 0.028514 0.010000 NO RMS Displacement 0.006839 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539273 0.000000 3 O 1.428718 2.371549 0.000000 4 C 1.529809 2.498083 2.465572 0.000000 5 O 2.420194 1.423936 3.629355 2.839842 0.000000 6 C 2.548061 1.522029 2.885539 3.873873 2.391954 7 C 2.455146 3.697872 1.401899 3.171307 4.843159 8 C 2.524790 2.893414 3.802986 1.537175 2.414716 9 O 2.485969 3.801828 3.010895 1.427416 4.166271 10 C 2.901915 2.395062 4.173525 2.503369 1.428837 11 O 2.844130 2.406216 3.299766 4.253066 2.906691 12 O 3.549979 4.461137 2.195643 4.415098 5.772166 13 C 2.978623 4.280447 2.490642 3.794448 5.190613 14 O 3.761661 4.162776 4.867262 2.414004 3.653204 15 O 4.143769 3.578997 5.486132 3.720721 2.276835 16 C 4.800206 5.844030 3.525900 5.499455 7.111232 17 C 4.462307 5.775747 3.778938 5.117707 6.718361 18 O 2.944160 4.362915 3.091851 3.352656 4.920544 19 C 5.194540 6.322597 4.161273 6.001276 7.461838 20 C 5.931092 6.741869 4.547410 6.707667 8.100870 21 O 5.346661 6.615165 4.912791 6.026797 7.387392 22 O 6.527511 7.711906 5.501732 7.202010 8.833459 23 O 6.170277 6.890475 4.757605 6.749031 8.271420 24 H 1.092932 2.138627 2.085367 2.168164 2.664931 25 H 2.161117 1.104229 2.585338 2.746697 2.080863 26 H 2.147884 2.747106 2.664224 1.097906 3.236089 27 H 2.858186 2.135054 2.625886 4.232340 3.320549 28 H 3.474664 2.134384 3.905032 4.625568 2.540711 29 H 2.893224 4.251122 2.069085 3.057682 5.285303 30 H 2.783512 3.277486 4.143758 2.168556 2.649746 31 H 2.514141 3.961242 3.044533 1.962745 4.320398 32 H 3.285465 2.635806 4.311943 2.768116 2.071134 33 H 3.765033 3.239187 4.031078 5.205398 3.719923 34 H 3.055321 4.057638 2.643298 4.210011 4.969627 35 H 3.864124 4.585380 4.812728 2.395693 4.299281 36 H 4.634924 3.762524 5.906465 4.409092 2.428756 37 H 5.036891 6.215702 3.844277 5.434168 7.422681 38 H 4.769108 6.204500 4.132077 5.105272 7.098247 39 H 3.871918 5.230848 4.007785 4.266832 5.703590 40 H 5.321937 6.257390 4.309448 6.358531 7.408023 41 H 5.925530 6.540474 4.557128 6.908290 7.918248 42 H 6.848735 7.740775 5.507301 7.589559 9.072441 43 H 5.404493 6.514623 4.985474 6.291454 7.287028 44 H 6.823424 8.054642 5.949546 7.487155 9.078302 45 H 6.986642 7.587762 5.562804 7.616272 8.991793 6 7 8 9 10 6 C 0.000000 7 C 4.083865 0.000000 8 C 4.299728 4.594921 0.000000 9 O 5.026103 3.069718 2.423166 0.000000 10 C 3.706572 5.287923 1.526370 3.759303 0.000000 11 O 1.424975 4.156885 4.580587 5.171019 4.245285 12 O 4.498249 1.415121 5.860035 4.415870 6.365067 13 C 4.454943 1.546946 4.942509 3.495089 5.745682 14 O 5.631727 5.525138 1.413967 2.808186 2.410639 15 O 4.657984 6.552311 2.379110 4.798663 1.388929 16 C 5.873584 2.394616 6.967287 5.187032 7.636035 17 C 5.871369 2.508939 6.313404 4.531459 7.223893 18 O 4.832895 2.467590 4.210232 2.810521 5.248057 19 C 6.207800 2.926531 7.332589 5.576445 8.081141 20 C 6.584947 3.689670 8.195181 6.536161 8.705250 21 O 6.591019 3.789332 7.011626 5.402722 7.946189 22 O 7.624042 4.197798 8.539490 6.598350 9.387495 23 O 6.908283 4.102710 8.270434 6.625843 8.733348 24 H 2.743036 2.694415 2.800894 2.773287 3.295119 25 H 2.131603 3.977018 3.269624 4.085246 2.646212 26 H 4.170987 3.474318 2.147282 2.016242 2.752906 27 H 1.098274 3.748288 4.964200 5.276090 4.498769 28 H 1.099819 5.156866 4.799650 5.890707 3.876013 29 H 4.920382 1.101777 4.540662 2.572015 5.446414 30 H 4.457773 4.778582 1.103063 2.711456 2.126416 31 H 4.987947 2.866746 2.807535 0.977366 4.137377 32 H 3.991520 5.503859 2.164593 4.066003 1.106888 33 H 1.948824 4.803692 5.534431 6.103309 5.109405 34 H 3.874674 2.145333 5.215144 4.226075 5.774853 35 H 6.040052 5.235737 1.909567 2.264393 3.210983 36 H 4.647907 7.081465 3.219224 5.602955 1.916083 37 H 6.489165 2.625273 6.929107 4.899098 7.750746 38 H 6.531846 2.781306 6.324563 4.253095 7.400072 39 H 5.579211 3.260950 4.986785 3.619416 6.051007 40 H 5.878611 3.316232 7.620110 6.141062 8.203510 41 H 6.145889 3.922518 8.333777 6.930419 8.680624 42 H 7.562121 4.506239 9.073335 7.278660 9.668800 43 H 6.276883 4.023678 7.220735 5.866243 8.003735 44 H 7.956041 4.638200 8.728342 6.811817 9.635648 45 H 7.497120 5.000299 9.124742 7.559429 9.502137 11 12 13 14 15 11 O 0.000000 12 O 4.671501 0.000000 13 C 4.006864 2.396880 0.000000 14 O 5.991208 6.799729 5.963490 0.000000 15 O 5.008779 7.671268 6.831496 2.854941 0.000000 16 C 5.898763 1.425334 2.899623 7.800966 8.925957 17 C 5.377320 2.788700 1.529559 7.200465 8.305610 18 O 4.275112 3.668383 1.431413 5.130805 6.167833 19 C 5.870202 2.399349 2.551646 8.252171 9.261349 20 C 6.745044 2.385914 4.307218 9.036495 10.032535 21 O 5.813354 4.121986 2.441242 7.925294 8.878588 22 O 7.254983 3.644877 3.789133 9.359823 10.558503 23 O 7.332342 2.892056 5.100819 8.970448 10.107119 24 H 2.458341 3.849384 2.595150 4.114611 4.304050 25 H 3.334286 4.570980 4.885444 4.299645 3.906912 26 H 4.852883 4.515182 4.448299 2.618193 4.046103 27 H 2.090087 3.834634 4.323918 6.235792 5.582450 28 H 2.092539 5.513278 5.549418 6.072107 4.620376 29 H 5.081599 2.077619 2.178178 5.217863 6.712274 30 H 4.391979 6.105881 4.771090 2.084741 2.562867 31 H 4.865385 4.272452 2.854524 3.410231 5.090895 32 H 4.830534 6.458278 6.225728 2.649900 2.072087 33 H 0.968325 5.102065 4.580851 6.944198 5.791766 34 H 3.220399 2.663463 1.101798 6.399579 6.803851 35 H 6.320591 6.543567 5.644595 0.973843 3.771127 36 H 5.110119 8.094727 7.414555 3.727050 0.970851 37 H 6.578271 2.085990 3.247863 7.585482 9.045536 38 H 6.148749 3.216625 2.142576 7.020838 8.485558 39 H 4.836435 4.300493 1.943020 5.854818 6.859821 40 H 5.444880 2.638171 2.828887 8.672364 9.351080 41 H 6.288173 2.530326 4.456126 9.298894 9.982650 42 H 7.602760 3.314528 4.883370 9.887379 10.978445 43 H 5.381983 4.230610 2.624961 8.258572 8.904952 44 H 7.425782 4.303110 3.915053 9.555792 10.731390 45 H 7.964259 3.721749 5.969881 9.837036 10.878822 16 17 18 19 20 16 C 0.000000 17 C 2.471259 0.000000 18 O 4.164232 2.396675 0.000000 19 C 1.536844 1.523961 3.773227 0.000000 20 C 1.518617 3.850251 5.638105 2.544676 0.000000 21 O 3.772632 1.437036 2.816167 2.458674 4.995263 22 O 2.419968 2.421261 4.808925 1.416625 2.968538 23 O 2.379483 4.844679 6.324041 3.753680 1.419409 24 H 4.973422 4.111807 2.316796 5.035593 6.203959 25 H 5.970093 6.303726 5.090861 6.693192 6.719378 26 H 5.617382 5.686152 4.233542 6.374516 6.674629 27 H 5.205621 5.603220 5.003656 5.681185 5.730868 28 H 6.898392 6.963602 5.870539 7.264315 7.509340 29 H 2.645811 2.800985 2.674722 3.327969 3.979165 30 H 7.148031 6.121771 3.829558 7.280828 8.459763 31 H 4.956593 3.874008 1.918326 5.082313 6.395314 32 H 7.750868 7.670792 5.883857 8.391854 8.704367 33 H 6.266307 5.818608 4.990353 6.155388 6.964546 34 H 3.339830 2.177574 2.084812 2.861984 4.532859 35 H 7.406517 6.743369 4.751994 7.836430 8.692956 36 H 9.410921 8.921325 6.872938 9.786055 10.426444 37 H 1.101522 2.715583 4.256707 2.160694 2.136865 38 H 2.723958 1.096581 2.577687 2.132263 4.145822 39 H 4.563098 2.366678 0.973971 3.857401 6.028010 40 H 2.154974 2.158650 4.142406 1.105918 2.763307 41 H 2.139526 4.187004 5.866930 2.863033 1.101714 42 H 2.133106 4.096402 6.174157 2.660856 1.099511 43 H 4.024987 1.963446 3.157089 2.650991 5.109001 44 H 3.226971 2.429463 4.747876 1.932223 3.908329 45 H 3.222008 5.681457 7.236351 4.468918 1.947942 21 22 23 24 25 21 O 0.000000 22 O 2.892934 0.000000 23 O 6.128050 4.148561 0.000000 24 H 4.738853 6.352953 6.664577 0.000000 25 H 7.300016 8.056124 6.644845 3.047052 0.000000 26 H 6.752042 7.550503 6.487332 3.061245 2.535216 27 H 6.454024 7.079878 6.012475 3.213835 2.357103 28 H 7.646579 8.678005 7.764564 3.693426 2.492901 29 H 4.120292 4.365497 4.160476 3.248547 4.399974 30 H 6.606506 8.465647 8.707179 2.610479 3.936379 31 H 4.580541 6.093128 6.691543 2.413152 4.462984 32 H 8.541925 9.691330 8.557602 3.955422 2.402044 33 H 6.156279 7.508299 7.629342 3.379692 4.052716 34 H 2.727109 4.178150 5.442157 2.516368 4.773640 35 H 7.473048 8.850269 8.630285 4.180013 4.738171 36 H 9.511754 11.123960 10.476947 4.841896 3.993035 37 H 4.052598 2.650323 2.511022 5.282715 6.275228 38 H 2.006843 2.606692 4.936622 4.524087 6.651495 39 H 2.269671 4.704918 6.850077 3.125525 6.015615 40 H 2.737885 2.084320 4.103522 5.087585 6.685154 41 H 5.217677 3.483501 2.095433 6.158243 6.548216 42 H 5.053236 2.526583 2.094027 7.027455 7.772698 43 H 0.973564 3.230572 6.336457 4.723001 7.256638 44 H 2.388854 0.972479 5.109094 6.501790 8.508310 45 H 6.902555 4.738114 0.968643 7.495775 7.287522 26 27 28 29 30 26 H 0.000000 27 H 4.367018 0.000000 28 H 4.826668 1.787854 0.000000 29 H 3.231032 4.644215 5.958938 0.000000 30 H 3.061252 5.227043 4.991966 4.817495 0.000000 31 H 2.803779 5.269011 5.920184 2.536824 2.719902 32 H 2.558842 4.607626 4.073004 5.583466 3.052077 33 H 5.763330 2.365374 2.304436 5.802474 5.323553 34 H 4.895379 3.751496 4.935841 3.060052 4.972964 35 H 2.638770 6.545468 6.615500 4.770256 2.405930 36 H 4.623282 5.587023 4.381802 7.328757 3.448437 37 H 5.479455 5.894530 7.526117 2.394512 7.164143 38 H 5.612532 6.292997 7.631291 2.623667 6.186065 39 H 5.176313 5.765320 6.599858 3.450256 4.460558 40 H 6.770094 5.311056 6.881257 3.992519 7.522147 41 H 6.911242 5.223750 7.001996 4.468721 8.568987 42 H 7.609534 6.733264 8.504349 4.713864 9.274450 43 H 7.042866 6.137227 7.287734 4.577100 6.776217 44 H 7.953335 7.513977 9.016984 4.817151 8.535111 45 H 7.309574 6.532624 8.285570 5.113985 9.584122 31 32 33 34 35 31 H 0.000000 32 H 4.639136 0.000000 33 H 5.764311 5.656983 0.000000 34 H 3.593974 6.311267 3.650833 0.000000 35 H 2.902239 3.441028 7.288063 6.228557 0.000000 36 H 5.905069 2.306494 5.789451 7.281205 4.664430 37 H 4.754036 7.818715 7.056548 3.963235 7.080979 38 H 3.657569 7.799094 6.690392 3.065713 6.436779 39 H 2.670075 6.757438 5.455763 2.453612 5.434893 40 H 5.614317 8.549381 5.568540 2.695665 8.361522 41 H 6.755475 8.700431 6.372346 4.410732 9.057554 42 H 7.064887 9.711891 7.784309 5.141282 9.479366 43 H 5.037807 8.633478 5.592882 2.495651 7.906751 44 H 6.193902 10.037003 7.666821 4.270411 9.027451 45 H 7.638988 9.279789 8.179099 6.219988 9.528674 36 37 38 39 40 36 H 0.000000 37 H 9.603072 0.000000 38 H 9.176164 2.505242 0.000000 39 H 7.580424 4.659061 2.545708 0.000000 40 H 9.794074 3.063724 3.050249 4.208785 0.000000 41 H 10.293084 3.036606 4.721361 6.264535 2.639069 42 H 11.407868 2.538956 4.318132 6.419362 2.930050 43 H 9.465558 4.531481 2.819307 2.663405 2.515845 44 H 11.329601 3.425853 2.624583 4.448565 2.439003 45 H 11.196401 3.428927 5.823772 7.746294 4.683975 41 42 43 44 45 41 H 0.000000 42 H 1.785957 0.000000 43 H 5.124728 5.202653 0.000000 44 H 4.329581 3.471533 2.758370 0.000000 45 H 2.328669 2.359749 7.047105 5.707009 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 1.385683 0.285092 0.020018 2 6 0 2.302334 1.460819 0.403133 3 8 0 0.132772 0.865389 -0.347003 4 6 0 2.034274 -0.499433 -1.121982 5 8 0 3.591582 0.964338 0.748010 6 6 0 1.764222 2.266093 1.577245 7 6 0 -1.013596 0.065316 -0.452106 8 6 0 3.463307 -0.925830 -0.749210 9 8 0 1.290622 -1.640312 -1.549640 10 6 0 4.267537 0.298544 -0.320343 11 8 0 1.428034 1.382588 2.643525 12 8 0 -2.054777 1.023700 -0.449071 13 6 0 -1.252056 -0.901504 0.731718 14 8 0 4.080120 -1.547343 -1.859420 15 8 0 5.508521 -0.109595 0.151360 16 6 0 -3.356955 0.496719 -0.690320 17 6 0 -2.670622 -1.466788 0.644114 18 8 0 -0.335211 -2.000611 0.714401 19 6 0 -3.741841 -0.392075 0.502910 20 6 0 -4.311651 1.660994 -0.888348 21 8 0 -2.932728 -2.354805 1.743113 22 8 0 -5.013613 -0.975493 0.281443 23 8 0 -4.047118 2.237864 -2.157980 24 1 0 1.277545 -0.348176 0.904200 25 1 0 2.376665 2.144431 -0.460852 26 1 0 2.093945 0.152455 -2.003390 27 1 0 0.883917 2.824596 1.231783 28 1 0 2.542143 2.981564 1.881451 29 1 0 -1.011096 -0.502871 -1.396071 30 1 0 3.427079 -1.604545 0.119572 31 1 0 0.892417 -2.053963 -0.758710 32 1 0 4.362632 0.996734 -1.173976 33 1 0 1.168501 1.926507 3.401447 34 1 0 -1.123617 -0.316010 1.656196 35 1 0 3.394338 -2.132688 -2.227446 36 1 0 5.984299 0.687131 0.436692 37 1 0 -3.364573 -0.114833 -1.606451 38 1 0 -2.727490 -2.114752 -0.238722 39 1 0 -0.746029 -2.705502 1.246357 40 1 0 -3.750652 0.237038 1.412412 41 1 0 -4.155567 2.382302 -0.070346 42 1 0 -5.338844 1.274729 -0.820532 43 1 0 -2.889914 -1.829003 2.561360 44 1 0 -5.073183 -1.741314 0.877836 45 1 0 -4.631974 3.002740 -2.263698 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4409779 0.1330613 0.1276536 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2305.1915510521 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) = -1297.86335713 A.U. after 9 cycles Convg = 0.3718D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000075260 RMS 0.000016307 Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 2.70D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00145 0.00261 0.00340 0.00357 0.00493 Eigenvalues --- 0.00571 0.00674 0.00798 0.00972 0.01289 Eigenvalues --- 0.01339 0.01345 0.01363 0.01367 0.01381 Eigenvalues --- 0.01389 0.01562 0.02768 0.02868 0.02932 Eigenvalues --- 0.02977 0.04331 0.04366 0.04535 0.04613 Eigenvalues --- 0.04681 0.04787 0.04815 0.04901 0.05062 Eigenvalues --- 0.05180 0.05319 0.05375 0.05456 0.05601 Eigenvalues --- 0.05728 0.05902 0.06061 0.06073 0.06138 Eigenvalues --- 0.06297 0.06399 0.06554 0.06817 0.06821 Eigenvalues --- 0.07169 0.07409 0.07886 0.07944 0.09148 Eigenvalues --- 0.09563 0.10156 0.10985 0.11121 0.11348 Eigenvalues --- 0.11828 0.12447 0.13643 0.13764 0.13773 Eigenvalues --- 0.14346 0.15154 0.15849 0.15986 0.16002 Eigenvalues --- 0.16008 0.16037 0.16049 0.16245 0.16594 Eigenvalues --- 0.16933 0.17350 0.18268 0.18470 0.19334 Eigenvalues --- 0.19426 0.20048 0.20770 0.21242 0.22151 Eigenvalues --- 0.22828 0.23000 0.26004 0.26379 0.26649 Eigenvalues --- 0.26855 0.27327 0.27698 0.27976 0.28289 Eigenvalues --- 0.30129 0.31530 0.33936 0.34193 0.34261 Eigenvalues --- 0.34337 0.34385 0.34473 0.34498 0.34510 Eigenvalues --- 0.34520 0.34592 0.34606 0.34635 0.34704 Eigenvalues --- 0.34878 0.37475 0.37800 0.38135 0.38520 Eigenvalues --- 0.38902 0.40803 0.41098 0.41526 0.41609 Eigenvalues --- 0.41686 0.41940 0.41954 0.42691 0.43607 Eigenvalues --- 0.50895 0.51163 0.51205 0.51265 0.51325 Eigenvalues --- 0.51404 0.51423 0.51449 0.682411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.405 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.98895 0.17338 -0.17911 -0.06400 0.03254 DIIS coeff's: 0.07191 0.02332 -0.04359 -0.00574 0.00170 DIIS coeff's: 0.00015 0.00050 Cosine: 0.981 > 0.500 Length: 1.032 GDIIS step was calculated using 12 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00101405 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90880 -0.00005 -0.00001 -0.00011 -0.00012 2.90868 R2 2.69989 0.00008 -0.00009 0.00017 0.00008 2.69997 R3 2.89092 0.00002 0.00002 -0.00006 -0.00004 2.89088 R4 2.06534 -0.00000 -0.00001 -0.00003 -0.00004 2.06530 R5 2.69085 -0.00004 -0.00001 -0.00009 -0.00010 2.69075 R6 2.87622 -0.00001 0.00007 -0.00011 -0.00004 2.87617 R7 2.08669 0.00002 -0.00007 0.00011 0.00004 2.08673 R8 2.64921 -0.00003 -0.00000 -0.00003 -0.00004 2.64917 R9 2.90484 0.00000 -0.00003 0.00005 0.00002 2.90486 R10 2.69742 -0.00002 -0.00005 -0.00002 -0.00007 2.69736 R11 2.07474 0.00000 0.00001 0.00000 0.00001 2.07475 R12 2.70011 0.00007 0.00003 0.00018 0.00020 2.70031 R13 2.69281 0.00005 0.00001 0.00010 0.00011 2.69293 R14 2.07544 0.00001 0.00002 -0.00001 0.00001 2.07545 R15 2.07836 -0.00001 -0.00001 -0.00001 -0.00002 2.07833 R16 2.67419 0.00007 0.00000 0.00009 0.00009 2.67428 R17 2.92330 -0.00006 -0.00005 -0.00013 -0.00019 2.92312 R18 2.08206 -0.00001 0.00001 0.00000 0.00001 2.08207 R19 2.88442 -0.00005 0.00006 -0.00019 -0.00012 2.88430 R20 2.67201 -0.00002 -0.00006 0.00001 -0.00006 2.67195 R21 2.08449 0.00001 -0.00000 0.00001 0.00001 2.08450 R22 1.84695 -0.00003 -0.00001 -0.00007 -0.00008 1.84688 R23 2.62469 -0.00001 -0.00001 -0.00002 -0.00003 2.62466 R24 2.09172 -0.00002 0.00000 -0.00006 -0.00005 2.09166 R25 1.82987 -0.00001 0.00001 -0.00001 -0.00000 1.82986 R26 2.69349 0.00002 0.00003 0.00007 0.00010 2.69359 R27 2.89045 0.00001 -0.00004 0.00007 0.00003 2.89048 R28 2.70498 -0.00001 -0.00006 0.00001 -0.00005 2.70493 R29 2.08210 -0.00000 0.00001 -0.00001 -0.00000 2.08210 R30 1.84030 -0.00000 0.00001 0.00001 0.00002 1.84031 R31 1.83464 -0.00001 0.00000 -0.00001 -0.00001 1.83463 R32 2.90421 -0.00003 -0.00002 -0.00008 -0.00010 2.90411 R33 2.86977 -0.00007 -0.00005 -0.00015 -0.00020 2.86957 R34 2.08157 0.00000 -0.00001 0.00001 -0.00000 2.08157 R35 2.87987 0.00001 0.00004 0.00005 0.00009 2.87996 R36 2.71561 -0.00000 -0.00003 0.00003 -0.00001 2.71560 R37 2.07224 0.00000 -0.00002 0.00001 -0.00001 2.07222 R38 1.84054 0.00000 -0.00002 0.00000 -0.00002 1.84052 R39 2.67703 0.00000 -0.00001 0.00000 -0.00001 2.67702 R40 2.08988 0.00001 -0.00002 0.00004 0.00002 2.08990 R41 2.68230 0.00003 -0.00004 0.00006 0.00003 2.68232 R42 2.08194 -0.00000 0.00001 -0.00002 -0.00001 2.08193 R43 2.07778 0.00002 -0.00001 0.00005 0.00004 2.07782 R44 1.83977 0.00001 0.00000 0.00001 0.00002 1.83979 R45 1.83772 -0.00000 0.00000 0.00000 0.00000 1.83772 R46 1.83047 -0.00001 0.00000 -0.00001 -0.00001 1.83046 A1 1.85035 -0.00001 0.00003 0.00007 0.00009 1.85045 A2 1.90184 -0.00001 -0.00002 -0.00003 -0.00005 1.90179 A3 1.87564 0.00001 -0.00004 0.00014 0.00010 1.87573 A4 1.96961 0.00002 -0.00002 -0.00014 -0.00017 1.96944 A5 1.93520 -0.00001 -0.00002 0.00010 0.00007 1.93528 A6 1.92701 0.00000 0.00008 -0.00011 -0.00003 1.92697 A7 1.91043 0.00001 0.00009 -0.00002 0.00007 1.91050 A8 1.96663 -0.00000 0.00001 -0.00007 -0.00007 1.96657 A9 1.89464 -0.00001 -0.00003 -0.00005 -0.00008 1.89457 A10 1.89415 -0.00001 -0.00001 0.00006 0.00005 1.89420 A11 1.92241 0.00001 -0.00006 0.00016 0.00010 1.92251 A12 1.87531 0.00000 0.00000 -0.00008 -0.00008 1.87524 A13 2.09967 -0.00004 0.00001 -0.00002 -0.00001 2.09966 A14 1.93410 0.00001 0.00013 -0.00003 0.00010 1.93421 A15 1.99616 0.00000 -0.00015 -0.00002 -0.00017 1.99599 A16 1.89425 -0.00000 -0.00012 0.00004 -0.00008 1.89417 A17 1.91269 -0.00001 0.00006 -0.00005 0.00001 1.91270 A18 1.88479 0.00000 0.00005 0.00011 0.00016 1.88495 A19 1.83626 -0.00000 0.00004 -0.00004 -0.00000 1.83626 A20 1.99293 -0.00000 0.00005 -0.00006 -0.00001 1.99292 A21 1.90986 0.00001 0.00008 -0.00004 0.00003 1.90990 A22 1.88576 0.00001 0.00005 0.00005 0.00010 1.88586 A23 1.88334 -0.00001 0.00004 -0.00004 0.00000 1.88334 A24 1.94074 -0.00000 0.00003 -0.00008 -0.00005 1.94069 A25 1.94254 -0.00001 -0.00012 0.00004 -0.00008 1.94247 A26 1.89983 0.00000 -0.00008 0.00008 0.00000 1.89983 A27 1.78746 0.00003 0.00007 0.00008 0.00015 1.78762 A28 2.01016 -0.00005 -0.00016 0.00020 0.00004 2.01020 A29 1.93552 0.00001 0.00004 -0.00010 -0.00006 1.93546 A30 1.88411 -0.00000 0.00011 0.00005 0.00017 1.88427 A31 1.93132 -0.00000 0.00001 -0.00011 -0.00010 1.93122 A32 1.91102 0.00001 -0.00006 -0.00011 -0.00017 1.91085 A33 1.91288 -0.00002 -0.00015 -0.00002 -0.00017 1.91271 A34 1.91459 0.00001 -0.00001 0.00007 0.00006 1.91465 A35 1.90831 0.00000 0.00008 -0.00005 0.00003 1.90834 A36 1.92128 0.00000 0.00010 0.00010 0.00020 1.92148 A37 1.86457 0.00001 0.00006 -0.00014 -0.00008 1.86449 A38 1.94151 -0.00001 -0.00009 0.00004 -0.00005 1.94146 A39 1.88397 0.00004 0.00007 0.00008 0.00015 1.88412 A40 1.91198 -0.00000 -0.00001 -0.00015 -0.00016 1.91181 A41 1.88145 -0.00001 -0.00001 -0.00009 -0.00010 1.88135 A42 1.90007 -0.00001 0.00000 -0.00005 -0.00005 1.90002 A43 1.90761 0.00001 0.00003 0.00005 0.00008 1.90769 A44 1.91192 0.00002 0.00006 0.00015 0.00021 1.91213 A45 1.95035 -0.00000 -0.00008 0.00008 0.00000 1.95035 A46 1.87617 0.00001 -0.00002 0.00003 0.00001 1.87618 A47 2.00581 -0.00001 0.00003 -0.00006 -0.00003 2.00578 A48 1.90722 -0.00000 0.00011 0.00002 0.00013 1.90735 A49 1.95185 -0.00002 -0.00018 -0.00019 -0.00037 1.95148 A50 1.86713 0.00001 0.00008 0.00012 0.00020 1.86733 A51 1.88554 0.00002 0.00007 -0.00001 0.00006 1.88560 A52 1.93110 -0.00001 -0.00004 -0.00013 -0.00017 1.93093 A53 1.92146 -0.00000 -0.00004 0.00019 0.00015 1.92161 A54 1.82733 -0.00001 -0.00007 0.00000 -0.00006 1.82727 A55 1.87185 -0.00002 -0.00003 -0.00006 -0.00009 1.87176 A56 1.88726 -0.00001 -0.00001 -0.00006 -0.00007 1.88719 A57 1.88910 0.00001 -0.00008 0.00004 -0.00004 1.88906 A58 1.93088 -0.00000 -0.00004 -0.00002 -0.00006 1.93082 A59 1.96837 -0.00001 0.00004 -0.00006 -0.00002 1.96836 A60 1.89962 0.00002 0.00006 0.00015 0.00020 1.89982 A61 1.88898 -0.00000 0.00003 -0.00005 -0.00002 1.88896 A62 1.97860 0.00002 -0.00000 0.00008 0.00007 1.97867 A63 1.93236 -0.00001 -0.00007 -0.00009 -0.00016 1.93220 A64 1.88871 0.00000 0.00001 0.00008 0.00008 1.88879 A65 1.95890 -0.00001 -0.00009 -0.00013 -0.00022 1.95868 A66 1.88143 -0.00001 0.00004 0.00003 0.00007 1.88150 A67 1.81429 0.00001 0.00014 0.00004 0.00018 1.81447 A68 1.85348 0.00000 0.00010 -0.00009 0.00001 1.85349 A69 1.87941 -0.00000 0.00004 0.00011 0.00015 1.87956 A70 1.91944 0.00002 0.00004 0.00003 0.00008 1.91952 A71 1.88760 -0.00001 -0.00001 -0.00009 -0.00010 1.88750 A72 1.93381 -0.00001 0.00000 -0.00011 -0.00011 1.93370 A73 1.90770 0.00001 -0.00001 0.00004 0.00003 1.90773 A74 1.93445 -0.00000 -0.00006 0.00002 -0.00005 1.93441 A75 1.88711 -0.00000 -0.00001 0.00003 0.00002 1.88713 A76 1.89237 0.00001 0.00002 0.00009 0.00011 1.89248 A77 1.88592 -0.00001 0.00000 -0.00008 -0.00008 1.88584 A78 1.95158 -0.00000 0.00002 -0.00003 -0.00001 1.95157 A79 1.95202 0.00001 -0.00002 0.00003 0.00001 1.95203 A80 1.89290 -0.00000 -0.00001 -0.00005 -0.00005 1.89285 A81 1.87653 0.00001 -0.00010 0.00010 -0.00000 1.87653 A82 1.85817 -0.00001 -0.00004 -0.00005 -0.00009 1.85808 A83 1.88180 -0.00002 -0.00003 -0.00007 -0.00009 1.88171 D1 -3.11333 -0.00001 0.00029 0.00010 0.00039 -3.11294 D2 1.06051 -0.00001 0.00025 0.00008 0.00033 1.06084 D3 -1.01442 -0.00000 0.00026 0.00025 0.00051 -1.01391 D4 -0.98880 -0.00000 0.00027 -0.00005 0.00022 -0.98858 D5 -3.09814 0.00000 0.00022 -0.00007 0.00015 -3.09799 D6 1.11011 0.00001 0.00023 0.00010 0.00034 1.11045 D7 1.09950 -0.00000 0.00033 -0.00011 0.00021 1.09971 D8 -1.00985 0.00000 0.00028 -0.00013 0.00015 -1.00970 D9 -3.08478 0.00001 0.00029 0.00004 0.00033 -3.08445 D10 -2.88323 0.00003 0.00113 0.00045 0.00158 -2.88166 D11 1.31944 0.00004 0.00116 0.00052 0.00168 1.32112 D12 -0.85270 0.00003 0.00109 0.00070 0.00179 -0.85092 D13 0.94526 0.00000 -0.00005 0.00001 -0.00004 0.94521 D14 3.11771 -0.00000 0.00001 -0.00010 -0.00008 3.11763 D15 -1.12158 -0.00001 -0.00011 -0.00013 -0.00025 -1.12183 D16 2.99568 -0.00001 -0.00005 -0.00001 -0.00006 2.99562 D17 -1.11505 -0.00001 0.00002 -0.00012 -0.00010 -1.11516 D18 0.92884 -0.00002 -0.00011 -0.00016 -0.00027 0.92857 D19 -1.11088 0.00000 -0.00003 -0.00008 -0.00011 -1.11099 D20 1.06157 -0.00001 0.00003 -0.00019 -0.00015 1.06142 D21 3.10547 -0.00001 -0.00010 -0.00022 -0.00032 3.10515 D22 1.09132 0.00000 -0.00016 0.00016 -0.00000 1.09131 D23 -3.03907 0.00000 -0.00011 0.00010 -0.00001 -3.03909 D24 -0.99055 0.00001 -0.00015 0.00013 -0.00002 -0.99056 D25 0.87751 0.00002 0.00093 0.00040 0.00133 0.87884 D26 -1.23796 0.00001 0.00082 0.00050 0.00132 -1.23664 D27 2.99370 0.00001 0.00086 0.00040 0.00126 2.99496 D28 -1.24112 0.00001 0.00082 0.00043 0.00125 -1.23986 D29 2.92660 0.00001 0.00071 0.00053 0.00124 2.92784 D30 0.87507 0.00000 0.00075 0.00043 0.00118 0.87625 D31 2.96368 0.00001 0.00090 0.00025 0.00115 2.96483 D32 0.84821 -0.00000 0.00079 0.00035 0.00113 0.84934 D33 -1.20332 -0.00000 0.00083 0.00025 0.00108 -1.20225 D34 2.86557 0.00001 -0.00068 -0.00023 -0.00092 2.86465 D35 0.82558 0.00002 -0.00079 -0.00045 -0.00123 0.82435 D36 -1.35675 0.00004 -0.00061 -0.00036 -0.00098 -1.35773 D37 -0.94340 -0.00001 -0.00012 -0.00015 -0.00027 -0.94367 D38 -3.05474 -0.00001 -0.00015 -0.00030 -0.00045 -3.05519 D39 1.09498 -0.00001 -0.00009 -0.00036 -0.00046 1.09452 D40 3.12062 -0.00001 -0.00007 -0.00006 -0.00013 3.12049 D41 1.00928 -0.00001 -0.00009 -0.00022 -0.00031 1.00897 D42 -1.12419 -0.00001 -0.00004 -0.00028 -0.00031 -1.12450 D43 1.12917 -0.00000 -0.00017 -0.00005 -0.00022 1.12896 D44 -0.98217 -0.00000 -0.00019 -0.00020 -0.00040 -0.98257 D45 -3.11564 -0.00000 -0.00014 -0.00026 -0.00040 -3.11604 D46 -0.65560 -0.00001 -0.00021 -0.00026 -0.00047 -0.65606 D47 1.52819 -0.00000 -0.00010 -0.00035 -0.00045 1.52774 D48 -2.73250 -0.00001 0.00001 -0.00027 -0.00027 -2.73277 D49 -1.08351 -0.00001 -0.00004 -0.00023 -0.00027 -1.08378 D50 3.12558 -0.00001 -0.00007 -0.00015 -0.00022 3.12536 D51 1.00685 0.00001 0.00003 -0.00016 -0.00014 1.00671 D52 3.05102 -0.00003 -0.00061 -0.00181 -0.00242 3.04860 D53 -1.15031 -0.00001 -0.00048 -0.00183 -0.00231 -1.15262 D54 0.97106 -0.00002 -0.00064 -0.00175 -0.00240 0.96866 D55 3.03015 0.00003 0.00032 -0.00044 -0.00012 3.03003 D56 -1.12464 -0.00001 0.00022 -0.00014 0.00008 -1.12456 D57 0.96631 -0.00000 0.00022 -0.00031 -0.00008 0.96623 D58 2.91883 0.00001 -0.00018 0.00016 -0.00002 2.91882 D59 -1.27756 0.00003 -0.00013 0.00004 -0.00009 -1.27765 D60 0.82755 0.00002 -0.00023 0.00024 0.00001 0.82756 D61 0.93438 -0.00000 -0.00025 -0.00008 -0.00033 0.93404 D62 3.02117 0.00001 -0.00021 -0.00020 -0.00041 3.02076 D63 -1.15690 0.00001 -0.00031 -0.00001 -0.00031 -1.15722 D64 -1.16934 -0.00000 -0.00030 0.00008 -0.00022 -1.16955 D65 0.91746 0.00001 -0.00025 -0.00004 -0.00029 0.91717 D66 3.02257 0.00001 -0.00035 0.00016 -0.00019 3.02237 D67 0.97256 -0.00000 0.00012 0.00019 0.00031 0.97287 D68 3.03040 -0.00001 0.00013 0.00002 0.00015 3.03055 D69 -1.11052 0.00000 0.00009 0.00026 0.00034 -1.11018 D70 3.07985 -0.00000 0.00008 0.00032 0.00040 3.08025 D71 -1.14550 -0.00001 0.00009 0.00016 0.00024 -1.14525 D72 0.99677 0.00000 0.00005 0.00039 0.00043 0.99721 D73 -1.09317 -0.00000 0.00007 0.00034 0.00042 -1.09275 D74 0.96467 -0.00001 0.00008 0.00018 0.00025 0.96492 D75 3.10694 0.00000 0.00004 0.00041 0.00044 3.10738 D76 -0.75198 0.00000 0.00007 0.00065 0.00072 -0.75126 D77 -2.85825 0.00001 0.00020 0.00057 0.00077 -2.85747 D78 1.36159 0.00000 0.00012 0.00066 0.00077 1.36236 D79 -1.03919 -0.00000 -0.00019 -0.00051 -0.00070 -1.03989 D80 -3.11607 0.00000 -0.00020 -0.00030 -0.00050 -3.11657 D81 1.04795 -0.00002 -0.00024 -0.00058 -0.00082 1.04713 D82 1.16919 0.00001 -0.00007 0.00008 0.00000 1.16919 D83 -2.97648 -0.00001 -0.00008 -0.00000 -0.00008 -2.97656 D84 -0.90956 -0.00001 -0.00011 -0.00005 -0.00016 -0.90972 D85 -0.90651 -0.00000 0.00021 0.00032 0.00053 -0.90598 D86 -3.12597 0.00000 0.00039 0.00050 0.00090 -3.12507 D87 1.17947 -0.00000 0.00026 0.00046 0.00072 1.18019 D88 -3.03378 0.00001 0.00032 0.00054 0.00087 -3.03291 D89 1.02995 0.00002 0.00050 0.00073 0.00123 1.03118 D90 -0.94780 0.00001 0.00037 0.00068 0.00106 -0.94674 D91 1.14493 0.00000 0.00035 0.00039 0.00075 1.14567 D92 -1.07453 0.00001 0.00053 0.00058 0.00111 -1.07342 D93 -3.05228 0.00000 0.00041 0.00053 0.00094 -3.05134 D94 -2.77304 -0.00001 -0.00149 -0.00086 -0.00235 -2.77539 D95 -0.67353 -0.00002 -0.00143 -0.00095 -0.00238 -0.67591 D96 1.43697 -0.00001 -0.00146 -0.00101 -0.00247 1.43450 D97 -0.99679 -0.00000 -0.00005 0.00008 0.00003 -0.99676 D98 -3.10562 0.00000 -0.00011 0.00013 0.00002 -3.10560 D99 1.06290 0.00000 -0.00005 0.00014 0.00009 1.06299 D100 -3.08506 -0.00000 0.00003 0.00010 0.00013 -3.08492 D101 1.08930 0.00000 -0.00002 0.00015 0.00013 1.08943 D102 -1.02537 0.00000 0.00003 0.00017 0.00020 -1.02517 D103 1.10165 -0.00000 -0.00007 0.00010 0.00003 1.10168 D104 -1.00718 0.00000 -0.00013 0.00015 0.00003 -1.00716 D105 -3.12185 0.00000 -0.00007 0.00017 0.00010 -3.12176 D106 1.27111 0.00000 -0.00046 0.00039 -0.00007 1.27105 D107 -0.84795 0.00000 -0.00049 0.00035 -0.00013 -0.84809 D108 -2.89624 0.00000 -0.00049 0.00040 -0.00009 -2.89633 D109 -2.92487 -0.00001 -0.00050 0.00031 -0.00019 -2.92506 D110 1.23925 -0.00001 -0.00053 0.00027 -0.00026 1.23900 D111 -0.80904 -0.00001 -0.00053 0.00032 -0.00021 -0.80925 D112 -0.82228 0.00001 -0.00038 0.00042 0.00004 -0.82224 D113 -2.94135 0.00000 -0.00041 0.00038 -0.00003 -2.94137 D114 1.29355 0.00000 -0.00041 0.00044 0.00002 1.29357 D115 0.93127 0.00000 -0.00004 -0.00027 -0.00031 0.93096 D116 3.03105 0.00001 0.00004 -0.00022 -0.00018 3.03087 D117 -1.11541 0.00001 -0.00005 -0.00025 -0.00029 -1.11570 D118 3.13675 -0.00001 -0.00022 -0.00043 -0.00065 3.13610 D119 -1.04665 0.00000 -0.00013 -0.00039 -0.00052 -1.04717 D120 1.09007 -0.00000 -0.00022 -0.00041 -0.00063 1.08944 D121 -1.15887 -0.00000 -0.00007 -0.00043 -0.00050 -1.15938 D122 0.94091 0.00001 0.00001 -0.00039 -0.00038 0.94053 D123 3.07764 0.00000 -0.00008 -0.00041 -0.00049 3.07715 D124 1.11204 0.00001 0.00005 0.00064 0.00069 1.11273 D125 -1.11822 0.00001 0.00018 0.00071 0.00089 -1.11733 D126 3.13654 0.00001 0.00009 0.00071 0.00080 3.13735 D127 2.80290 -0.00001 0.00087 -0.00095 -0.00008 2.80282 D128 0.72712 -0.00001 0.00079 -0.00104 -0.00025 0.72687 D129 -1.39395 -0.00001 0.00085 -0.00103 -0.00018 -1.39413 D130 -3.09993 -0.00001 0.00028 0.00034 0.00061 -3.09932 D131 -1.01791 0.00001 0.00030 0.00045 0.00075 -1.01716 D132 1.10892 0.00001 0.00030 0.00039 0.00069 1.10961 Item Value Threshold Converged? Maximum Force 0.000075 0.002500 YES RMS Force 0.000016 0.001667 YES Maximum Displacement 0.005020 0.010000 YES RMS Displacement 0.001014 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5393 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4287 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.5298 -DE/DX = 0.0 ! ! R4 R(1,24) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4239 -DE/DX = 0.0 ! ! R6 R(2,6) 1.522 -DE/DX = 0.0 ! ! R7 R(2,25) 1.1042 -DE/DX = 0.0 ! ! R8 R(3,7) 1.4019 -DE/DX = 0.0 ! ! R9 R(4,8) 1.5372 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4274 -DE/DX = 0.0 ! ! R11 R(4,26) 1.0979 -DE/DX = 0.0 ! ! R12 R(5,10) 1.4288 -DE/DX = 0.0001 ! ! R13 R(6,11) 1.425 -DE/DX = 0.0 ! ! R14 R(6,27) 1.0983 -DE/DX = 0.0 ! ! R15 R(6,28) 1.0998 -DE/DX = 0.0 ! ! R16 R(7,12) 1.4151 -DE/DX = 0.0001 ! ! R17 R(7,13) 1.5469 -DE/DX = -0.0001 ! ! R18 R(7,29) 1.1018 -DE/DX = 0.0 ! ! R19 R(8,10) 1.5264 -DE/DX = -0.0001 ! ! R20 R(8,14) 1.414 -DE/DX = 0.0 ! ! R21 R(8,30) 1.1031 -DE/DX = 0.0 ! ! R22 R(9,31) 0.9774 -DE/DX = 0.0 ! ! R23 R(10,15) 1.3889 -DE/DX = 0.0 ! ! R24 R(10,32) 1.1069 -DE/DX = 0.0 ! ! R25 R(11,33) 0.9683 -DE/DX = 0.0 ! ! R26 R(12,16) 1.4253 -DE/DX = 0.0 ! ! R27 R(13,17) 1.5296 -DE/DX = 0.0 ! ! R28 R(13,18) 1.4314 -DE/DX = 0.0 ! ! R29 R(13,34) 1.1018 -DE/DX = 0.0 ! ! R30 R(14,35) 0.9738 -DE/DX = 0.0 ! ! R31 R(15,36) 0.9709 -DE/DX = 0.0 ! ! R32 R(16,19) 1.5368 -DE/DX = 0.0 ! ! R33 R(16,20) 1.5186 -DE/DX = -0.0001 ! ! R34 R(16,37) 1.1015 -DE/DX = 0.0 ! ! R35 R(17,19) 1.524 -DE/DX = 0.0 ! ! R36 R(17,21) 1.437 -DE/DX = 0.0 ! ! R37 R(17,38) 1.0966 -DE/DX = 0.0 ! ! R38 R(18,39) 0.974 -DE/DX = 0.0 ! ! R39 R(19,22) 1.4166 -DE/DX = 0.0 ! ! R40 R(19,40) 1.1059 -DE/DX = 0.0 ! ! R41 R(20,23) 1.4194 -DE/DX = 0.0 ! ! R42 R(20,41) 1.1017 -DE/DX = 0.0 ! ! R43 R(20,42) 1.0995 -DE/DX = 0.0 ! ! R44 R(21,43) 0.9736 -DE/DX = 0.0 ! ! R45 R(22,44) 0.9725 -DE/DX = 0.0 ! ! R46 R(23,45) 0.9686 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0175 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.9672 -DE/DX = 0.0 ! ! A3 A(2,1,24) 107.466 -DE/DX = 0.0 ! ! A4 A(3,1,4) 112.8503 -DE/DX = 0.0 ! ! A5 A(3,1,24) 110.879 -DE/DX = 0.0 ! ! A6 A(4,1,24) 110.4093 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.4597 -DE/DX = 0.0 ! ! A8 A(1,2,6) 112.6797 -DE/DX = 0.0 ! ! A9 A(1,2,25) 108.555 -DE/DX = 0.0 ! ! A10 A(5,2,6) 108.5266 -DE/DX = 0.0 ! ! A11 A(5,2,25) 110.146 -DE/DX = 0.0 ! ! A12 A(6,2,25) 107.4476 -DE/DX = 0.0 ! ! A13 A(1,3,7) 120.3021 -DE/DX = 0.0 ! ! A14 A(1,4,8) 110.8158 -DE/DX = 0.0 ! ! A15 A(1,4,9) 114.3718 -DE/DX = 0.0 ! ! A16 A(1,4,26) 108.5326 -DE/DX = 0.0 ! ! A17 A(8,4,9) 109.5892 -DE/DX = 0.0 ! ! A18 A(8,4,26) 107.9906 -DE/DX = 0.0 ! ! A19 A(9,4,26) 105.21 -DE/DX = 0.0 ! ! A20 A(2,5,10) 114.1864 -DE/DX = 0.0 ! ! A21 A(2,6,11) 109.4271 -DE/DX = 0.0 ! ! A22 A(2,6,27) 108.0463 -DE/DX = 0.0 ! ! A23 A(2,6,28) 107.9076 -DE/DX = 0.0 ! ! A24 A(11,6,27) 111.1963 -DE/DX = 0.0 ! ! A25 A(11,6,28) 111.2996 -DE/DX = 0.0 ! ! A26 A(27,6,28) 108.8522 -DE/DX = 0.0 ! ! A27 A(3,7,12) 102.4141 -DE/DX = 0.0 ! ! A28 A(3,7,13) 115.1735 -DE/DX = 0.0 ! ! A29 A(3,7,29) 110.8971 -DE/DX = 0.0 ! ! A30 A(12,7,13) 107.9515 -DE/DX = 0.0 ! ! A31 A(12,7,29) 110.6564 -DE/DX = 0.0 ! ! A32 A(13,7,29) 109.4934 -DE/DX = 0.0 ! ! A33 A(4,8,10) 109.6001 -DE/DX = 0.0 ! ! A34 A(4,8,14) 109.6978 -DE/DX = 0.0 ! ! A35 A(4,8,30) 109.3382 -DE/DX = 0.0 ! ! A36 A(10,8,14) 110.0813 -DE/DX = 0.0 ! ! A37 A(10,8,30) 106.8323 -DE/DX = 0.0 ! ! A38 A(14,8,30) 111.2403 -DE/DX = 0.0 ! ! A39 A(4,9,31) 107.9436 -DE/DX = 0.0 ! ! A40 A(5,10,8) 109.5482 -DE/DX = 0.0 ! ! A41 A(5,10,15) 107.7991 -DE/DX = 0.0 ! ! A42 A(5,10,32) 108.8661 -DE/DX = 0.0 ! ! A43 A(8,10,15) 109.2978 -DE/DX = 0.0 ! ! A44 A(8,10,32) 109.5451 -DE/DX = 0.0 ! ! A45 A(15,10,32) 111.7467 -DE/DX = 0.0 ! ! A46 A(6,11,33) 107.4969 -DE/DX = 0.0 ! ! A47 A(7,12,16) 114.9245 -DE/DX = 0.0 ! ! A48 A(7,13,17) 109.2755 -DE/DX = 0.0 ! ! A49 A(7,13,18) 111.8329 -DE/DX = 0.0 ! ! A50 A(7,13,34) 106.9789 -DE/DX = 0.0 ! ! A51 A(17,13,18) 108.0333 -DE/DX = 0.0 ! ! A52 A(17,13,34) 110.644 -DE/DX = 0.0 ! ! A53 A(18,13,34) 110.0913 -DE/DX = 0.0 ! ! A54 A(8,14,35) 104.6986 -DE/DX = 0.0 ! ! A55 A(10,15,36) 107.2491 -DE/DX = 0.0 ! ! A56 A(12,16,19) 108.132 -DE/DX = 0.0 ! ! A57 A(12,16,20) 108.2375 -DE/DX = 0.0 ! ! A58 A(12,16,37) 110.6315 -DE/DX = 0.0 ! ! A59 A(19,16,20) 112.7795 -DE/DX = 0.0 ! ! A60 A(19,16,37) 108.8403 -DE/DX = 0.0 ! ! A61 A(20,16,37) 108.2307 -DE/DX = 0.0 ! ! A62 A(13,17,19) 113.3652 -DE/DX = 0.0 ! ! A63 A(13,17,21) 110.7159 -DE/DX = 0.0 ! ! A64 A(13,17,38) 108.2151 -DE/DX = 0.0 ! ! A65 A(19,17,21) 112.2369 -DE/DX = 0.0 ! ! A66 A(19,17,38) 107.7977 -DE/DX = 0.0 ! ! A67 A(21,17,38) 103.9513 -DE/DX = 0.0 ! ! A68 A(13,18,39) 106.1968 -DE/DX = 0.0 ! ! A69 A(16,19,17) 107.6824 -DE/DX = 0.0 ! ! A70 A(16,19,22) 109.9759 -DE/DX = 0.0 ! ! A71 A(16,19,40) 108.1515 -DE/DX = 0.0 ! ! A72 A(17,19,22) 110.7994 -DE/DX = 0.0 ! ! A73 A(17,19,40) 109.3032 -DE/DX = 0.0 ! ! A74 A(22,19,40) 110.836 -DE/DX = 0.0 ! ! A75 A(16,20,23) 108.1233 -DE/DX = 0.0 ! ! A76 A(16,20,41) 108.4251 -DE/DX = 0.0 ! ! A77 A(16,20,42) 108.0553 -DE/DX = 0.0 ! ! A78 A(23,20,41) 111.8171 -DE/DX = 0.0 ! ! A79 A(23,20,42) 111.8425 -DE/DX = 0.0 ! ! A80 A(41,20,42) 108.4554 -DE/DX = 0.0 ! ! A81 A(17,21,43) 107.5175 -DE/DX = 0.0 ! ! A82 A(19,22,44) 106.4654 -DE/DX = 0.0 ! ! A83 A(20,23,45) 107.8194 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -178.3808 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 60.7627 -DE/DX = 0.0 ! ! D3 D(3,1,2,25) -58.122 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -56.6541 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -177.5106 -DE/DX = 0.0 ! ! D6 D(4,1,2,25) 63.6047 -DE/DX = 0.0 ! ! D7 D(24,1,2,5) 62.9965 -DE/DX = 0.0 ! ! D8 D(24,1,2,6) -57.86 -DE/DX = 0.0 ! ! D9 D(24,1,2,25) -176.7448 -DE/DX = 0.0 ! ! D10 D(2,1,3,7) -165.1971 -DE/DX = 0.0 ! ! D11 D(4,1,3,7) 75.5986 -DE/DX = 0.0 ! ! D12 D(24,1,3,7) -48.8562 -DE/DX = 0.0 ! ! D13 D(2,1,4,8) 54.1592 -DE/DX = 0.0 ! ! D14 D(2,1,4,9) 178.6316 -DE/DX = 0.0 ! ! D15 D(2,1,4,26) -64.262 -DE/DX = 0.0 ! ! D16 D(3,1,4,8) 171.6397 -DE/DX = 0.0 ! ! D17 D(3,1,4,9) -63.8878 -DE/DX = 0.0 ! ! D18 D(3,1,4,26) 53.2186 -DE/DX = 0.0 ! ! D19 D(24,1,4,8) -63.6488 -DE/DX = 0.0 ! ! D20 D(24,1,4,9) 60.8236 -DE/DX = 0.0 ! ! D21 D(24,1,4,26) 177.9301 -DE/DX = 0.0 ! ! D22 D(1,2,5,10) 62.5278 -DE/DX = 0.0 ! ! D23 D(6,2,5,10) -174.1262 -DE/DX = 0.0 ! ! D24 D(25,2,5,10) -56.7541 -DE/DX = 0.0 ! ! D25 D(1,2,6,11) 50.2778 -DE/DX = 0.0 ! ! D26 D(1,2,6,27) -70.9297 -DE/DX = 0.0 ! ! D27 D(1,2,6,28) 171.5262 -DE/DX = 0.0 ! ! D28 D(5,2,6,11) -71.1107 -DE/DX = 0.0 ! ! D29 D(5,2,6,27) 167.6819 -DE/DX = 0.0 ! ! D30 D(5,2,6,28) 50.1378 -DE/DX = 0.0 ! ! D31 D(25,2,6,11) 169.8062 -DE/DX = 0.0 ! ! D32 D(25,2,6,27) 48.5987 -DE/DX = 0.0 ! ! D33 D(25,2,6,28) -68.9454 -DE/DX = 0.0 ! ! D34 D(1,3,7,12) 164.185 -DE/DX = 0.0 ! ! D35 D(1,3,7,13) 47.3022 -DE/DX = 0.0 ! ! D36 D(1,3,7,29) -77.7363 -DE/DX = 0.0 ! ! D37 D(1,4,8,10) -54.0526 -DE/DX = 0.0 ! ! D38 D(1,4,8,14) -175.0237 -DE/DX = 0.0 ! ! D39 D(1,4,8,30) 62.7377 -DE/DX = 0.0 ! ! D40 D(9,4,8,10) 178.7984 -DE/DX = 0.0 ! ! D41 D(9,4,8,14) 57.8273 -DE/DX = 0.0 ! ! D42 D(9,4,8,30) -64.4113 -DE/DX = 0.0 ! ! D43 D(26,4,8,10) 64.6967 -DE/DX = 0.0 ! ! D44 D(26,4,8,14) -56.2744 -DE/DX = 0.0 ! ! D45 D(26,4,8,30) -178.513 -DE/DX = 0.0 ! ! D46 D(1,4,9,31) -37.5629 -DE/DX = 0.0 ! ! D47 D(8,4,9,31) 87.559 -DE/DX = 0.0 ! ! D48 D(26,4,9,31) -156.5607 -DE/DX = 0.0 ! ! D49 D(2,5,10,8) -62.0805 -DE/DX = 0.0 ! ! D50 D(2,5,10,15) 179.0828 -DE/DX = 0.0 ! ! D51 D(2,5,10,32) 57.6881 -DE/DX = 0.0 ! ! D52 D(2,6,11,33) 174.8108 -DE/DX = 0.0 ! ! D53 D(27,6,11,33) -65.908 -DE/DX = 0.0 ! ! D54 D(28,6,11,33) 55.6375 -DE/DX = 0.0 ! ! D55 D(3,7,12,16) 173.6149 -DE/DX = 0.0 ! ! D56 D(13,7,12,16) -64.4371 -DE/DX = 0.0 ! ! D57 D(29,7,12,16) 55.3656 -DE/DX = 0.0 ! ! D58 D(3,7,13,17) 167.2368 -DE/DX = 0.0 ! ! D59 D(3,7,13,18) -73.1987 -DE/DX = 0.0 ! ! D60 D(3,7,13,34) 47.4153 -DE/DX = 0.0 ! ! D61 D(12,7,13,17) 53.5358 -DE/DX = 0.0 ! ! D62 D(12,7,13,18) 173.1004 -DE/DX = 0.0 ! ! D63 D(12,7,13,34) -66.2856 -DE/DX = 0.0 ! ! D64 D(29,7,13,17) -66.9981 -DE/DX = 0.0 ! ! D65 D(29,7,13,18) 52.5664 -DE/DX = 0.0 ! ! D66 D(29,7,13,34) 173.1804 -DE/DX = 0.0 ! ! D67 D(4,8,10,5) 55.7235 -DE/DX = 0.0 ! ! D68 D(4,8,10,15) 173.6291 -DE/DX = 0.0 ! ! D69 D(4,8,10,32) -63.628 -DE/DX = 0.0 ! ! D70 D(14,8,10,5) 176.4624 -DE/DX = 0.0 ! ! D71 D(14,8,10,15) -65.6321 -DE/DX = 0.0 ! ! D72 D(14,8,10,32) 57.1108 -DE/DX = 0.0 ! ! D73 D(30,8,10,5) -62.6341 -DE/DX = 0.0 ! ! D74 D(30,8,10,15) 55.2715 -DE/DX = 0.0 ! ! D75 D(30,8,10,32) 178.0144 -DE/DX = 0.0 ! ! D76 D(4,8,14,35) -43.0853 -DE/DX = 0.0 ! ! D77 D(10,8,14,35) -163.7654 -DE/DX = 0.0 ! ! D78 D(30,8,14,35) 78.0133 -DE/DX = 0.0 ! ! D79 D(5,10,15,36) -59.5409 -DE/DX = 0.0 ! ! D80 D(8,10,15,36) -178.5375 -DE/DX = 0.0 ! ! D81 D(32,10,15,36) 60.0431 -DE/DX = 0.0 ! ! D82 D(7,12,16,19) 66.9895 -DE/DX = 0.0 ! ! D83 D(7,12,16,20) -170.5398 -DE/DX = 0.0 ! ! D84 D(7,12,16,37) -52.1138 -DE/DX = 0.0 ! ! D85 D(7,13,17,19) -51.9391 -DE/DX = 0.0 ! ! D86 D(7,13,17,21) -179.1048 -DE/DX = 0.0 ! ! D87 D(7,13,17,38) 67.5786 -DE/DX = 0.0 ! ! D88 D(18,13,17,19) -173.8227 -DE/DX = 0.0 ! ! D89 D(18,13,17,21) 59.0117 -DE/DX = 0.0 ! ! D90 D(18,13,17,38) -54.305 -DE/DX = 0.0 ! ! D91 D(34,13,17,19) 65.5995 -DE/DX = 0.0 ! ! D92 D(34,13,17,21) -61.5662 -DE/DX = 0.0 ! ! D93 D(34,13,17,38) -174.8828 -DE/DX = 0.0 ! ! D94 D(7,13,18,39) -158.8835 -DE/DX = 0.0 ! ! D95 D(17,13,18,39) -38.5904 -DE/DX = 0.0 ! ! D96 D(34,13,18,39) 82.3323 -DE/DX = 0.0 ! ! D97 D(12,16,19,17) -57.1118 -DE/DX = 0.0 ! ! D98 D(12,16,19,22) -177.9388 -DE/DX = 0.0 ! ! D99 D(12,16,19,40) 60.8996 -DE/DX = 0.0 ! ! D100 D(20,16,19,17) -176.7608 -DE/DX = 0.0 ! ! D101 D(20,16,19,22) 62.4122 -DE/DX = 0.0 ! ! D102 D(20,16,19,40) -58.7494 -DE/DX = 0.0 ! ! D103 D(37,16,19,17) 63.1196 -DE/DX = 0.0 ! ! D104 D(37,16,19,22) -57.7074 -DE/DX = 0.0 ! ! D105 D(37,16,19,40) -178.869 -DE/DX = 0.0 ! ! D106 D(12,16,20,23) 72.8293 -DE/DX = 0.0 ! ! D107 D(12,16,20,41) -48.5842 -DE/DX = 0.0 ! ! D108 D(12,16,20,42) -165.9424 -DE/DX = 0.0 ! ! D109 D(19,16,20,23) -167.5827 -DE/DX = 0.0 ! ! D110 D(19,16,20,41) 71.0038 -DE/DX = 0.0 ! ! D111 D(19,16,20,42) -46.3544 -DE/DX = 0.0 ! ! D112 D(37,16,20,23) -47.1132 -DE/DX = 0.0 ! ! D113 D(37,16,20,41) -168.5267 -DE/DX = 0.0 ! ! D114 D(37,16,20,42) 74.1151 -DE/DX = 0.0 ! ! D115 D(13,17,19,16) 53.3577 -DE/DX = 0.0 ! ! D116 D(13,17,19,22) 173.6666 -DE/DX = 0.0 ! ! D117 D(13,17,19,40) -63.9081 -DE/DX = 0.0 ! ! D118 D(21,17,19,16) 179.7223 -DE/DX = 0.0 ! ! D119 D(21,17,19,22) -59.9688 -DE/DX = 0.0 ! ! D120 D(21,17,19,40) 62.4566 -DE/DX = 0.0 ! ! D121 D(38,17,19,16) -66.3985 -DE/DX = 0.0 ! ! D122 D(38,17,19,22) 53.9103 -DE/DX = 0.0 ! ! D123 D(38,17,19,40) 176.3357 -DE/DX = 0.0 ! ! D124 D(13,17,21,43) 63.7152 -DE/DX = 0.0 ! ! D125 D(19,17,21,43) -64.0691 -DE/DX = 0.0 ! ! D126 D(38,17,21,43) 179.7107 -DE/DX = 0.0 ! ! D127 D(16,19,22,44) 160.5943 -DE/DX = 0.0 ! ! D128 D(17,19,22,44) 41.6611 -DE/DX = 0.0 ! ! D129 D(40,19,22,44) -79.8673 -DE/DX = 0.0 ! ! D130 D(16,20,23,45) -177.6131 -DE/DX = 0.0 ! ! D131 D(41,20,23,45) -58.3221 -DE/DX = 0.0 ! ! D132 D(42,20,23,45) 63.5363 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539273 0.000000 3 O 1.428718 2.371549 0.000000 4 C 1.529809 2.498083 2.465572 0.000000 5 O 2.420194 1.423936 3.629355 2.839842 0.000000 6 C 2.548061 1.522029 2.885539 3.873873 2.391954 7 C 2.455146 3.697872 1.401899 3.171307 4.843159 8 C 2.524790 2.893414 3.802986 1.537175 2.414716 9 O 2.485969 3.801828 3.010895 1.427416 4.166271 10 C 2.901915 2.395062 4.173525 2.503369 1.428837 11 O 2.844130 2.406216 3.299766 4.253066 2.906691 12 O 3.549979 4.461137 2.195643 4.415098 5.772166 13 C 2.978623 4.280447 2.490642 3.794448 5.190613 14 O 3.761661 4.162776 4.867262 2.414004 3.653204 15 O 4.143769 3.578997 5.486132 3.720721 2.276835 16 C 4.800206 5.844030 3.525900 5.499455 7.111232 17 C 4.462307 5.775747 3.778938 5.117707 6.718361 18 O 2.944160 4.362915 3.091851 3.352656 4.920544 19 C 5.194540 6.322597 4.161273 6.001276 7.461838 20 C 5.931092 6.741869 4.547410 6.707667 8.100870 21 O 5.346661 6.615165 4.912791 6.026797 7.387392 22 O 6.527511 7.711906 5.501732 7.202010 8.833459 23 O 6.170277 6.890475 4.757605 6.749031 8.271420 24 H 1.092932 2.138627 2.085367 2.168164 2.664931 25 H 2.161117 1.104229 2.585338 2.746697 2.080863 26 H 2.147884 2.747106 2.664224 1.097906 3.236089 27 H 2.858186 2.135054 2.625886 4.232340 3.320549 28 H 3.474664 2.134384 3.905032 4.625568 2.540711 29 H 2.893224 4.251122 2.069085 3.057682 5.285303 30 H 2.783512 3.277486 4.143758 2.168556 2.649746 31 H 2.514141 3.961242 3.044533 1.962745 4.320398 32 H 3.285465 2.635806 4.311943 2.768116 2.071134 33 H 3.765033 3.239187 4.031078 5.205398 3.719923 34 H 3.055321 4.057638 2.643298 4.210011 4.969627 35 H 3.864124 4.585380 4.812728 2.395693 4.299281 36 H 4.634924 3.762524 5.906465 4.409092 2.428756 37 H 5.036891 6.215702 3.844277 5.434168 7.422681 38 H 4.769108 6.204500 4.132077 5.105272 7.098247 39 H 3.871918 5.230848 4.007785 4.266832 5.703590 40 H 5.321937 6.257390 4.309448 6.358531 7.408023 41 H 5.925530 6.540474 4.557128 6.908290 7.918248 42 H 6.848735 7.740775 5.507301 7.589559 9.072441 43 H 5.404493 6.514623 4.985474 6.291454 7.287028 44 H 6.823424 8.054642 5.949546 7.487155 9.078302 45 H 6.986642 7.587762 5.562804 7.616272 8.991793 6 7 8 9 10 6 C 0.000000 7 C 4.083865 0.000000 8 C 4.299728 4.594921 0.000000 9 O 5.026103 3.069718 2.423166 0.000000 10 C 3.706572 5.287923 1.526370 3.759303 0.000000 11 O 1.424975 4.156885 4.580587 5.171019 4.245285 12 O 4.498249 1.415121 5.860035 4.415870 6.365067 13 C 4.454943 1.546946 4.942509 3.495089 5.745682 14 O 5.631727 5.525138 1.413967 2.808186 2.410639 15 O 4.657984 6.552311 2.379110 4.798663 1.388929 16 C 5.873584 2.394616 6.967287 5.187032 7.636035 17 C 5.871369 2.508939 6.313404 4.531459 7.223893 18 O 4.832895 2.467590 4.210232 2.810521 5.248057 19 C 6.207800 2.926531 7.332589 5.576445 8.081141 20 C 6.584947 3.689670 8.195181 6.536161 8.705250 21 O 6.591019 3.789332 7.011626 5.402722 7.946189 22 O 7.624042 4.197798 8.539490 6.598350 9.387495 23 O 6.908283 4.102710 8.270434 6.625843 8.733348 24 H 2.743036 2.694415 2.800894 2.773287 3.295119 25 H 2.131603 3.977018 3.269624 4.085246 2.646212 26 H 4.170987 3.474318 2.147282 2.016242 2.752906 27 H 1.098274 3.748288 4.964200 5.276090 4.498769 28 H 1.099819 5.156866 4.799650 5.890707 3.876013 29 H 4.920382 1.101777 4.540662 2.572015 5.446414 30 H 4.457773 4.778582 1.103063 2.711456 2.126416 31 H 4.987947 2.866746 2.807535 0.977366 4.137377 32 H 3.991520 5.503859 2.164593 4.066003 1.106888 33 H 1.948824 4.803692 5.534431 6.103309 5.109405 34 H 3.874674 2.145333 5.215144 4.226075 5.774853 35 H 6.040052 5.235737 1.909567 2.264393 3.210983 36 H 4.647907 7.081465 3.219224 5.602955 1.916083 37 H 6.489165 2.625273 6.929107 4.899098 7.750746 38 H 6.531846 2.781306 6.324563 4.253095 7.400072 39 H 5.579211 3.260950 4.986785 3.619416 6.051007 40 H 5.878611 3.316232 7.620110 6.141062 8.203510 41 H 6.145889 3.922518 8.333777 6.930419 8.680624 42 H 7.562121 4.506239 9.073335 7.278660 9.668800 43 H 6.276883 4.023678 7.220735 5.866243 8.003735 44 H 7.956041 4.638200 8.728342 6.811817 9.635648 45 H 7.497120 5.000299 9.124742 7.559429 9.502137 11 12 13 14 15 11 O 0.000000 12 O 4.671501 0.000000 13 C 4.006864 2.396880 0.000000 14 O 5.991208 6.799729 5.963490 0.000000 15 O 5.008779 7.671268 6.831496 2.854941 0.000000 16 C 5.898763 1.425334 2.899623 7.800966 8.925957 17 C 5.377320 2.788700 1.529559 7.200465 8.305610 18 O 4.275112 3.668383 1.431413 5.130805 6.167833 19 C 5.870202 2.399349 2.551646 8.252171 9.261349 20 C 6.745044 2.385914 4.307218 9.036495 10.032535 21 O 5.813354 4.121986 2.441242 7.925294 8.878588 22 O 7.254983 3.644877 3.789133 9.359823 10.558503 23 O 7.332342 2.892056 5.100819 8.970448 10.107119 24 H 2.458341 3.849384 2.595150 4.114611 4.304050 25 H 3.334286 4.570980 4.885444 4.299645 3.906912 26 H 4.852883 4.515182 4.448299 2.618193 4.046103 27 H 2.090087 3.834634 4.323918 6.235792 5.582450 28 H 2.092539 5.513278 5.549418 6.072107 4.620376 29 H 5.081599 2.077619 2.178178 5.217863 6.712274 30 H 4.391979 6.105881 4.771090 2.084741 2.562867 31 H 4.865385 4.272452 2.854524 3.410231 5.090895 32 H 4.830534 6.458278 6.225728 2.649900 2.072087 33 H 0.968325 5.102065 4.580851 6.944198 5.791766 34 H 3.220399 2.663463 1.101798 6.399579 6.803851 35 H 6.320591 6.543567 5.644595 0.973843 3.771127 36 H 5.110119 8.094727 7.414555 3.727050 0.970851 37 H 6.578271 2.085990 3.247863 7.585482 9.045536 38 H 6.148749 3.216625 2.142576 7.020838 8.485558 39 H 4.836435 4.300493 1.943020 5.854818 6.859821 40 H 5.444880 2.638171 2.828887 8.672364 9.351080 41 H 6.288173 2.530326 4.456126 9.298894 9.982650 42 H 7.602760 3.314528 4.883370 9.887379 10.978445 43 H 5.381983 4.230610 2.624961 8.258572 8.904952 44 H 7.425782 4.303110 3.915053 9.555792 10.731390 45 H 7.964259 3.721749 5.969881 9.837036 10.878822 16 17 18 19 20 16 C 0.000000 17 C 2.471259 0.000000 18 O 4.164232 2.396675 0.000000 19 C 1.536844 1.523961 3.773227 0.000000 20 C 1.518617 3.850251 5.638105 2.544676 0.000000 21 O 3.772632 1.437036 2.816167 2.458674 4.995263 22 O 2.419968 2.421261 4.808925 1.416625 2.968538 23 O 2.379483 4.844679 6.324041 3.753680 1.419409 24 H 4.973422 4.111807 2.316796 5.035593 6.203959 25 H 5.970093 6.303726 5.090861 6.693192 6.719378 26 H 5.617382 5.686152 4.233542 6.374516 6.674629 27 H 5.205621 5.603220 5.003656 5.681185 5.730868 28 H 6.898392 6.963602 5.870539 7.264315 7.509340 29 H 2.645811 2.800985 2.674722 3.327969 3.979165 30 H 7.148031 6.121771 3.829558 7.280828 8.459763 31 H 4.956593 3.874008 1.918326 5.082313 6.395314 32 H 7.750868 7.670792 5.883857 8.391854 8.704367 33 H 6.266307 5.818608 4.990353 6.155388 6.964546 34 H 3.339830 2.177574 2.084812 2.861984 4.532859 35 H 7.406517 6.743369 4.751994 7.836430 8.692956 36 H 9.410921 8.921325 6.872938 9.786055 10.426444 37 H 1.101522 2.715583 4.256707 2.160694 2.136865 38 H 2.723958 1.096581 2.577687 2.132263 4.145822 39 H 4.563098 2.366678 0.973971 3.857401 6.028010 40 H 2.154974 2.158650 4.142406 1.105918 2.763307 41 H 2.139526 4.187004 5.866930 2.863033 1.101714 42 H 2.133106 4.096402 6.174157 2.660856 1.099511 43 H 4.024987 1.963446 3.157089 2.650991 5.109001 44 H 3.226971 2.429463 4.747876 1.932223 3.908329 45 H 3.222008 5.681457 7.236351 4.468918 1.947942 21 22 23 24 25 21 O 0.000000 22 O 2.892934 0.000000 23 O 6.128050 4.148561 0.000000 24 H 4.738853 6.352953 6.664577 0.000000 25 H 7.300016 8.056124 6.644845 3.047052 0.000000 26 H 6.752042 7.550503 6.487332 3.061245 2.535216 27 H 6.454024 7.079878 6.012475 3.213835 2.357103 28 H 7.646579 8.678005 7.764564 3.693426 2.492901 29 H 4.120292 4.365497 4.160476 3.248547 4.399974 30 H 6.606506 8.465647 8.707179 2.610479 3.936379 31 H 4.580541 6.093128 6.691543 2.413152 4.462984 32 H 8.541925 9.691330 8.557602 3.955422 2.402044 33 H 6.156279 7.508299 7.629342 3.379692 4.052716 34 H 2.727109 4.178150 5.442157 2.516368 4.773640 35 H 7.473048 8.850269 8.630285 4.180013 4.738171 36 H 9.511754 11.123960 10.476947 4.841896 3.993035 37 H 4.052598 2.650323 2.511022 5.282715 6.275228 38 H 2.006843 2.606692 4.936622 4.524087 6.651495 39 H 2.269671 4.704918 6.850077 3.125525 6.015615 40 H 2.737885 2.084320 4.103522 5.087585 6.685154 41 H 5.217677 3.483501 2.095433 6.158243 6.548216 42 H 5.053236 2.526583 2.094027 7.027455 7.772698 43 H 0.973564 3.230572 6.336457 4.723001 7.256638 44 H 2.388854 0.972479 5.109094 6.501790 8.508310 45 H 6.902555 4.738114 0.968643 7.495775 7.287522 26 27 28 29 30 26 H 0.000000 27 H 4.367018 0.000000 28 H 4.826668 1.787854 0.000000 29 H 3.231032 4.644215 5.958938 0.000000 30 H 3.061252 5.227043 4.991966 4.817495 0.000000 31 H 2.803779 5.269011 5.920184 2.536824 2.719902 32 H 2.558842 4.607626 4.073004 5.583466 3.052077 33 H 5.763330 2.365374 2.304436 5.802474 5.323553 34 H 4.895379 3.751496 4.935841 3.060052 4.972964 35 H 2.638770 6.545468 6.615500 4.770256 2.405930 36 H 4.623282 5.587023 4.381802 7.328757 3.448437 37 H 5.479455 5.894530 7.526117 2.394512 7.164143 38 H 5.612532 6.292997 7.631291 2.623667 6.186065 39 H 5.176313 5.765320 6.599858 3.450256 4.460558 40 H 6.770094 5.311056 6.881257 3.992519 7.522147 41 H 6.911242 5.223750 7.001996 4.468721 8.568987 42 H 7.609534 6.733264 8.504349 4.713864 9.274450 43 H 7.042866 6.137227 7.287734 4.577100 6.776217 44 H 7.953335 7.513977 9.016984 4.817151 8.535111 45 H 7.309574 6.532624 8.285570 5.113985 9.584122 31 32 33 34 35 31 H 0.000000 32 H 4.639136 0.000000 33 H 5.764311 5.656983 0.000000 34 H 3.593974 6.311267 3.650833 0.000000 35 H 2.902239 3.441028 7.288063 6.228557 0.000000 36 H 5.905069 2.306494 5.789451 7.281205 4.664430 37 H 4.754036 7.818715 7.056548 3.963235 7.080979 38 H 3.657569 7.799094 6.690392 3.065713 6.436779 39 H 2.670075 6.757438 5.455763 2.453612 5.434893 40 H 5.614317 8.549381 5.568540 2.695665 8.361522 41 H 6.755475 8.700431 6.372346 4.410732 9.057554 42 H 7.064887 9.711891 7.784309 5.141282 9.479366 43 H 5.037807 8.633478 5.592882 2.495651 7.906751 44 H 6.193902 10.037003 7.666821 4.270411 9.027451 45 H 7.638988 9.279789 8.179099 6.219988 9.528674 36 37 38 39 40 36 H 0.000000 37 H 9.603072 0.000000 38 H 9.176164 2.505242 0.000000 39 H 7.580424 4.659061 2.545708 0.000000 40 H 9.794074 3.063724 3.050249 4.208785 0.000000 41 H 10.293084 3.036606 4.721361 6.264535 2.639069 42 H 11.407868 2.538956 4.318132 6.419362 2.930050 43 H 9.465558 4.531481 2.819307 2.663405 2.515845 44 H 11.329601 3.425853 2.624583 4.448565 2.439003 45 H 11.196401 3.428927 5.823772 7.746294 4.683975 41 42 43 44 45 41 H 0.000000 42 H 1.785957 0.000000 43 H 5.124728 5.202653 0.000000 44 H 4.329581 3.471533 2.758370 0.000000 45 H 2.328669 2.359749 7.047105 5.707009 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 1.385683 0.285092 0.020018 2 6 0 2.302334 1.460819 0.403133 3 8 0 0.132772 0.865389 -0.347003 4 6 0 2.034274 -0.499433 -1.121982 5 8 0 3.591582 0.964338 0.748010 6 6 0 1.764222 2.266093 1.577245 7 6 0 -1.013596 0.065316 -0.452106 8 6 0 3.463307 -0.925830 -0.749210 9 8 0 1.290622 -1.640312 -1.549640 10 6 0 4.267537 0.298544 -0.320343 11 8 0 1.428034 1.382588 2.643525 12 8 0 -2.054777 1.023700 -0.449071 13 6 0 -1.252056 -0.901504 0.731718 14 8 0 4.080120 -1.547343 -1.859420 15 8 0 5.508521 -0.109595 0.151360 16 6 0 -3.356955 0.496719 -0.690320 17 6 0 -2.670622 -1.466788 0.644114 18 8 0 -0.335211 -2.000611 0.714401 19 6 0 -3.741841 -0.392075 0.502910 20 6 0 -4.311651 1.660994 -0.888348 21 8 0 -2.932728 -2.354805 1.743113 22 8 0 -5.013613 -0.975493 0.281443 23 8 0 -4.047118 2.237864 -2.157980 24 1 0 1.277545 -0.348176 0.904200 25 1 0 2.376665 2.144431 -0.460852 26 1 0 2.093945 0.152455 -2.003390 27 1 0 0.883917 2.824596 1.231783 28 1 0 2.542143 2.981564 1.881451 29 1 0 -1.011096 -0.502871 -1.396071 30 1 0 3.427079 -1.604545 0.119572 31 1 0 0.892417 -2.053963 -0.758710 32 1 0 4.362632 0.996734 -1.173976 33 1 0 1.168501 1.926507 3.401447 34 1 0 -1.123617 -0.316010 1.656196 35 1 0 3.394338 -2.132688 -2.227446 36 1 0 5.984299 0.687131 0.436692 37 1 0 -3.364573 -0.114833 -1.606451 38 1 0 -2.727490 -2.114752 -0.238722 39 1 0 -0.746029 -2.705502 1.246357 40 1 0 -3.750652 0.237038 1.412412 41 1 0 -4.155567 2.382302 -0.070346 42 1 0 -5.338844 1.274729 -0.820532 43 1 0 -2.889914 -1.829003 2.561360 44 1 0 -5.073183 -1.741314 0.877836 45 1 0 -4.631974 3.002740 -2.263698 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4409779 0.1330613 0.1276536 ********************************************************************** 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 -- -19.19200 -19.17929 -19.16272 -19.16186 -19.15729 Alpha occ. eigenvalues -- -19.14884 -19.14852 -19.14646 -19.14484 -19.14097 Alpha occ. eigenvalues -- -19.12798 -10.29544 -10.27706 -10.26156 -10.25777 Alpha occ. eigenvalues -- -10.25493 -10.24849 -10.24039 -10.23550 -10.23437 Alpha occ. eigenvalues -- -10.23253 -10.22822 -10.22175 -1.08366 -1.06768 Alpha occ. eigenvalues -- -1.06431 -1.04650 -1.03201 -1.02685 -1.02205 Alpha occ. eigenvalues -- -1.01864 -1.01053 -0.99902 -0.99327 -0.80100 Alpha occ. eigenvalues -- -0.79601 -0.76548 -0.76019 -0.69837 -0.68701 Alpha occ. eigenvalues -- -0.65642 -0.64563 -0.61588 -0.60198 -0.59616 Alpha occ. eigenvalues -- -0.58371 -0.55112 -0.54644 -0.53407 -0.53047 Alpha occ. eigenvalues -- -0.52214 -0.51829 -0.51099 -0.50752 -0.50213 Alpha occ. eigenvalues -- -0.48876 -0.47803 -0.46935 -0.46880 -0.45829 Alpha occ. eigenvalues -- -0.44375 -0.43457 -0.42901 -0.42540 -0.42431 Alpha occ. eigenvalues -- -0.41231 -0.40720 -0.39786 -0.39431 -0.39100 Alpha occ. eigenvalues -- -0.36920 -0.36095 -0.35702 -0.35124 -0.34555 Alpha occ. eigenvalues -- -0.34240 -0.33576 -0.33235 -0.32050 -0.31872 Alpha occ. eigenvalues -- -0.31183 -0.30635 -0.28670 -0.28577 -0.27848 Alpha occ. eigenvalues -- -0.27795 -0.27158 -0.26911 -0.26139 -0.25344 Alpha occ. eigenvalues -- -0.23836 Alpha virt. eigenvalues -- 0.03018 0.06187 0.06764 0.07129 0.08294 Alpha virt. eigenvalues -- 0.08621 0.09151 0.09478 0.10126 0.11601 Alpha virt. eigenvalues -- 0.12099 0.13231 0.14145 0.14391 0.14615 Alpha virt. eigenvalues -- 0.15144 0.15416 0.15708 0.16527 0.16755 Alpha virt. eigenvalues -- 0.17825 0.18273 0.18471 0.18794 0.19035 Alpha virt. eigenvalues -- 0.19195 0.20074 0.20884 0.21342 0.21900 Alpha virt. eigenvalues -- 0.22215 0.23325 0.24520 0.25031 0.25514 Alpha virt. eigenvalues -- 0.27039 0.27841 0.28510 0.28879 0.29487 Alpha virt. eigenvalues -- 0.29799 0.30583 0.31657 0.32438 0.35647 Alpha virt. eigenvalues -- 0.36843 0.49506 0.51557 0.53319 0.54185 Alpha virt. eigenvalues -- 0.54744 0.54945 0.55663 0.56467 0.57039 Alpha virt. eigenvalues -- 0.57839 0.58559 0.59483 0.60311 0.60769 Alpha virt. eigenvalues -- 0.61646 0.61992 0.62387 0.63633 0.64396 Alpha virt. eigenvalues -- 0.65649 0.66230 0.67696 0.68809 0.69790 Alpha virt. eigenvalues -- 0.70196 0.70357 0.71574 0.72737 0.73656 Alpha virt. eigenvalues -- 0.74402 0.74983 0.76831 0.77748 0.78320 Alpha virt. eigenvalues -- 0.78862 0.79298 0.80118 0.81370 0.81654 Alpha virt. eigenvalues -- 0.82250 0.82568 0.83613 0.84039 0.84520 Alpha virt. eigenvalues -- 0.85089 0.85523 0.86235 0.87339 0.88444 Alpha virt. eigenvalues -- 0.88897 0.89280 0.90071 0.90422 0.91828 Alpha virt. eigenvalues -- 0.92247 0.92794 0.94326 0.94867 0.95978 Alpha virt. eigenvalues -- 0.96180 0.97152 0.97930 0.98231 0.99120 Alpha virt. eigenvalues -- 1.00396 1.00868 1.01605 1.02559 1.03824 Alpha virt. eigenvalues -- 1.05489 1.06317 1.07627 1.07729 1.09906 Alpha virt. eigenvalues -- 1.10925 1.12675 1.13961 1.14487 1.16553 Alpha virt. eigenvalues -- 1.17994 1.18872 1.21014 1.21581 1.21940 Alpha virt. eigenvalues -- 1.22954 1.24323 1.24433 1.25398 1.26505 Alpha virt. eigenvalues -- 1.27222 1.28120 1.28823 1.30496 1.32459 Alpha virt. eigenvalues -- 1.33778 1.35578 1.36032 1.36823 1.38537 Alpha virt. eigenvalues -- 1.39831 1.41626 1.42620 1.45933 1.47360 Alpha virt. eigenvalues -- 1.49032 1.51071 1.51531 1.52300 1.54892 Alpha virt. eigenvalues -- 1.56875 1.59333 1.60580 1.61730 1.62523 Alpha virt. eigenvalues -- 1.63693 1.64757 1.66267 1.66611 1.66887 Alpha virt. eigenvalues -- 1.70173 1.70329 1.71445 1.72169 1.72709 Alpha virt. eigenvalues -- 1.73566 1.74485 1.75537 1.76676 1.77515 Alpha virt. eigenvalues -- 1.79461 1.80015 1.80956 1.81624 1.83024 Alpha virt. eigenvalues -- 1.83629 1.84194 1.84979 1.86568 1.87187 Alpha virt. eigenvalues -- 1.88029 1.88434 1.90086 1.91612 1.91837 Alpha virt. eigenvalues -- 1.93886 1.94088 1.95459 1.95979 1.96906 Alpha virt. eigenvalues -- 1.97798 1.99370 2.00417 2.01132 2.02118 Alpha virt. eigenvalues -- 2.03032 2.04153 2.04976 2.05964 2.07289 Alpha virt. eigenvalues -- 2.08749 2.09155 2.10040 2.10561 2.10866 Alpha virt. eigenvalues -- 2.11767 2.12467 2.13563 2.14912 2.15776 Alpha virt. eigenvalues -- 2.16977 2.18088 2.18391 2.20570 2.22412 Alpha virt. eigenvalues -- 2.22771 2.23942 2.24650 2.26745 2.28816 Alpha virt. eigenvalues -- 2.31721 2.32912 2.33438 2.34852 2.35892 Alpha virt. eigenvalues -- 2.36582 2.38706 2.39074 2.42043 2.44424 Alpha virt. eigenvalues -- 2.46066 2.46588 2.48110 2.48633 2.50273 Alpha virt. eigenvalues -- 2.51089 2.51956 2.53306 2.54712 2.55646 Alpha virt. eigenvalues -- 2.56697 2.57833 2.60036 2.60863 2.61545 Alpha virt. eigenvalues -- 2.63495 2.65418 2.66783 2.69111 2.69594 Alpha virt. eigenvalues -- 2.73097 2.74181 2.76299 2.79397 2.80891 Alpha virt. eigenvalues -- 2.82505 2.87125 2.90367 2.91633 2.93078 Alpha virt. eigenvalues -- 2.93176 2.95823 2.96929 2.98396 2.99782 Alpha virt. eigenvalues -- 3.03091 3.04917 3.10310 3.17971 3.20011 Alpha virt. eigenvalues -- 3.74980 3.76250 3.78763 3.80939 3.86973 Alpha virt. eigenvalues -- 3.88047 3.93751 3.97978 4.06454 4.13823 Alpha virt. eigenvalues -- 4.25858 4.26076 4.28745 4.35019 4.36437 Alpha virt. eigenvalues -- 4.38332 4.45943 4.56099 4.61222 4.65532 Alpha virt. eigenvalues -- 4.67259 4.68723 4.72195 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.098549 2 C 0.109806 3 O -0.526711 4 C 0.080381 5 O -0.508438 6 C -0.047835 7 C 0.391513 8 C 0.125468 9 O -0.674314 10 C 0.354206 11 O -0.620290 12 O -0.493289 13 C 0.084208 14 O -0.639737 15 O -0.606146 16 C 0.117187 17 C 0.032168 18 O -0.656183 19 C 0.132433 20 C -0.043645 21 O -0.639391 22 O -0.636392 23 O -0.615058 24 H 0.181844 25 H 0.127027 26 H 0.141751 27 H 0.148395 28 H 0.132712 29 H 0.141066 30 H 0.125586 31 H 0.425261 32 H 0.105455 33 H 0.395540 34 H 0.141473 35 H 0.403626 36 H 0.397544 37 H 0.147897 38 H 0.165615 39 H 0.416489 40 H 0.108806 41 H 0.127351 42 H 0.150920 43 H 0.397276 44 H 0.404260 45 H 0.395616 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.280393 2 C 0.236833 3 O -0.526711 4 C 0.222132 5 O -0.508438 6 C 0.233271 7 C 0.532579 8 C 0.251054 9 O -0.249053 10 C 0.459661 11 O -0.224750 12 O -0.493289 13 C 0.225681 14 O -0.236111 15 O -0.208603 16 C 0.265084 17 C 0.197783 18 O -0.239694 19 C 0.241239 20 C 0.234626 21 O -0.242114 22 O -0.232132 23 O -0.219442 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): = 8882.0477 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7121 Y= 2.1355 Z= 4.6361 Tot= 6.9467 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C12H22O11\MILO\26-Sep-2006\0\\ #T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\D_cellobiose_3485\\0,1\C,1.35785734 7,0.2309529605,-0.3235420952\C,2.7083645422,-0.4880084428,-0.154468576 2\O,0.5287447004,-0.2313398418,0.7442095709\C,1.590718828,1.7423974917 ,-0.2832220068\O,3.6091943938,-0.0494377048,-1.1662765123\C,2.58216397 26,-2.0022352837,-0.2425692258\C,-0.8558225851,-0.0143344066,0.7095104 376\C,2.6472297365,2.1601440369,-1.3186835257\O,0.4104300503,2.5251771 327,-0.4612386188\C,3.9200047557,1.3440244696,-1.1094065723\O,1.849176 9249,-2.3493750665,-1.4142255623\O,-1.3295386868,-0.9141450453,1.69363 57188\C,-1.5438550027,-0.3675479083,-0.6302260489\O,2.9273238112,3.539 523131,-1.1839112773\O,4.8165565713,1.6211864886,-2.1333687885\C,-2.72 14883665,-0.8103696975,1.9822256126\C,-3.0599897623,-0.3884586521,-0.4 291082189\O,-1.2454094285,0.5907171121,-1.6508142973\C,-3.5028145847,- 1.2622074009,0.7383357898\C,-3.0182414454,-1.6616315566,3.2043089641\O ,-3.7302967661,-0.7344725707,-1.6522339308\O,-4.8946389411,-1.12944269 75,0.9664242562\O,-2.4871462586,-1.0004348895,4.3425005201\H,0.9472804 311,-0.0657191777,-1.292001252\H,3.11208283,-0.246996738,0.8446538859\ H,1.96706116,2.0110551148,0.7125630052\H,2.0718941098,-2.3544339897,0. 6639553994\H,3.5970565948,-2.4253595334,-0.2662435303\H,-1.0977529281, 1.0248322893,0.984310358\H,2.2793827847,1.924155081,-2.3314748791\H,-0 .152140826,2.0757080103,-1.1220980653\H,4.3486541377,1.5748518566,-0.1 153340617\H,1.8566175999,-3.3149418655,-1.486875703\H,-1.1776345641,-1 .3633406332,-0.927276755\H,2.0560167305,3.9582324237,-1.0661141183\H,5 .6025910209,1.0711473354,-1.9845148955\H,-2.9932094509,0.2316742594,2. 2138764188\H,-3.3929821065,0.6363936808,-0.2259229251\H,-1.9492516025, 0.5046255413,-2.3185068431\H,-3.2372832276,-2.3150309719,0.5283132943\ H,-2.5618689746,-2.6534886972,3.0569383425\H,-4.1082322294,-1.78714051 43,3.275670918\H,-3.4652852701,-1.6418808793,-1.8850575471\H,-5.317729 6962,-1.1195763234,0.0908603246\H,-2.6452021028,-1.5647683173,5.113742 7933\\Version=IA64L-G03RevC.02\State=1-A\HF=-1297.8633571\RMSD=3.718e- 09\RMSF=2.747e-05\Dipole=-1.2878144,-2.4103231,-0.0385473\PG=C01 [X(C1 2H22O11)]\\@ A MATHEMATICIAN IS A MACHINE FOR TURNING COFFEE INTO THEOREMS. -- QUOTED BY PAUL ERDOS Job cpu time: 0 days 0 hours 34 minutes 29.7 seconds. File lengths (MBytes): RWF= 110 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Tue Sep 26 15:26:25 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-19990.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 22497. 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 26-Sep-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ----------------- D_cellobiose_3485 ----------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,1.357857347,0.2309529605,-0.3235420952 C,0,2.7083645422,-0.4880084428,-0.1544685762 O,0,0.5287447004,-0.2313398418,0.7442095709 C,0,1.590718828,1.7423974917,-0.2832220068 O,0,3.6091943938,-0.0494377048,-1.1662765123 C,0,2.5821639726,-2.0022352837,-0.2425692258 C,0,-0.8558225851,-0.0143344066,0.7095104376 C,0,2.6472297365,2.1601440369,-1.3186835257 O,0,0.4104300503,2.5251771327,-0.4612386188 C,0,3.9200047557,1.3440244696,-1.1094065723 O,0,1.8491769249,-2.3493750665,-1.4142255623 O,0,-1.3295386868,-0.9141450453,1.6936357188 C,0,-1.5438550027,-0.3675479083,-0.6302260489 O,0,2.9273238112,3.539523131,-1.1839112773 O,0,4.8165565713,1.6211864886,-2.1333687885 C,0,-2.7214883665,-0.8103696975,1.9822256126 C,0,-3.0599897623,-0.3884586521,-0.4291082189 O,0,-1.2454094285,0.5907171121,-1.6508142973 C,0,-3.5028145847,-1.2622074009,0.7383357898 C,0,-3.0182414454,-1.6616315566,3.2043089641 O,0,-3.7302967661,-0.7344725707,-1.6522339308 O,0,-4.8946389411,-1.1294426975,0.9664242562 O,0,-2.4871462586,-1.0004348895,4.3425005201 H,0,0.9472804311,-0.0657191777,-1.292001252 H,0,3.11208283,-0.246996738,0.8446538859 H,0,1.96706116,2.0110551148,0.7125630052 H,0,2.0718941098,-2.3544339897,0.6639553994 H,0,3.5970565948,-2.4253595334,-0.2662435303 H,0,-1.0977529281,1.0248322893,0.984310358 H,0,2.2793827847,1.924155081,-2.3314748791 H,0,-0.152140826,2.0757080103,-1.1220980653 H,0,4.3486541377,1.5748518566,-0.1153340617 H,0,1.8566175999,-3.3149418655,-1.486875703 H,0,-1.1776345641,-1.3633406332,-0.927276755 H,0,2.0560167305,3.9582324237,-1.0661141183 H,0,5.6025910209,1.0711473354,-1.9845148955 H,0,-2.9932094509,0.2316742594,2.2138764188 H,0,-3.3929821065,0.6363936808,-0.2259229251 H,0,-1.9492516025,0.5046255413,-2.3185068431 H,0,-3.2372832276,-2.3150309719,0.5283132943 H,0,-2.5618689746,-2.6534886972,3.0569383425 H,0,-4.1082322294,-1.7871405143,3.275670918 H,0,-3.4652852701,-1.6418808793,-1.8850575471 H,0,-5.3177296962,-1.1195763234,0.0908603246 H,0,-2.6452021028,-1.5647683173,5.1137427933 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539273 0.000000 3 O 1.428718 2.371549 0.000000 4 C 1.529809 2.498083 2.465572 0.000000 5 O 2.420194 1.423936 3.629355 2.839842 0.000000 6 C 2.548061 1.522029 2.885539 3.873873 2.391954 7 C 2.455146 3.697872 1.401899 3.171307 4.843159 8 C 2.524790 2.893414 3.802986 1.537175 2.414716 9 O 2.485969 3.801828 3.010895 1.427416 4.166271 10 C 2.901915 2.395062 4.173525 2.503369 1.428837 11 O 2.844130 2.406216 3.299766 4.253066 2.906691 12 O 3.549979 4.461137 2.195643 4.415098 5.772166 13 C 2.978623 4.280447 2.490642 3.794448 5.190613 14 O 3.761661 4.162776 4.867262 2.414004 3.653204 15 O 4.143769 3.578997 5.486132 3.720721 2.276835 16 C 4.800206 5.844030 3.525900 5.499455 7.111232 17 C 4.462307 5.775747 3.778938 5.117707 6.718361 18 O 2.944160 4.362915 3.091851 3.352656 4.920544 19 C 5.194540 6.322597 4.161273 6.001276 7.461838 20 C 5.931092 6.741869 4.547410 6.707667 8.100870 21 O 5.346661 6.615165 4.912791 6.026797 7.387392 22 O 6.527511 7.711906 5.501732 7.202010 8.833459 23 O 6.170277 6.890475 4.757605 6.749031 8.271420 24 H 1.092932 2.138627 2.085367 2.168164 2.664931 25 H 2.161117 1.104229 2.585338 2.746697 2.080863 26 H 2.147884 2.747106 2.664224 1.097906 3.236089 27 H 2.858186 2.135054 2.625886 4.232340 3.320549 28 H 3.474664 2.134384 3.905032 4.625568 2.540711 29 H 2.893224 4.251122 2.069085 3.057682 5.285303 30 H 2.783512 3.277486 4.143758 2.168556 2.649746 31 H 2.514141 3.961242 3.044533 1.962745 4.320398 32 H 3.285465 2.635806 4.311943 2.768116 2.071134 33 H 3.765033 3.239187 4.031078 5.205398 3.719923 34 H 3.055321 4.057638 2.643298 4.210011 4.969627 35 H 3.864124 4.585380 4.812728 2.395693 4.299281 36 H 4.634924 3.762524 5.906465 4.409092 2.428756 37 H 5.036891 6.215702 3.844277 5.434168 7.422681 38 H 4.769108 6.204500 4.132077 5.105272 7.098247 39 H 3.871918 5.230848 4.007785 4.266832 5.703590 40 H 5.321937 6.257390 4.309448 6.358531 7.408023 41 H 5.925530 6.540474 4.557128 6.908290 7.918248 42 H 6.848735 7.740775 5.507301 7.589559 9.072441 43 H 5.404493 6.514623 4.985474 6.291454 7.287028 44 H 6.823424 8.054642 5.949546 7.487155 9.078302 45 H 6.986642 7.587762 5.562804 7.616272 8.991793 6 7 8 9 10 6 C 0.000000 7 C 4.083865 0.000000 8 C 4.299728 4.594921 0.000000 9 O 5.026103 3.069718 2.423166 0.000000 10 C 3.706572 5.287923 1.526370 3.759303 0.000000 11 O 1.424975 4.156885 4.580587 5.171019 4.245285 12 O 4.498249 1.415121 5.860035 4.415870 6.365067 13 C 4.454943 1.546946 4.942509 3.495089 5.745682 14 O 5.631727 5.525138 1.413967 2.808186 2.410639 15 O 4.657984 6.552311 2.379110 4.798663 1.388929 16 C 5.873584 2.394616 6.967287 5.187032 7.636035 17 C 5.871369 2.508939 6.313404 4.531459 7.223893 18 O 4.832895 2.467590 4.210232 2.810521 5.248057 19 C 6.207800 2.926531 7.332589 5.576445 8.081141 20 C 6.584947 3.689670 8.195181 6.536161 8.705250 21 O 6.591019 3.789332 7.011626 5.402722 7.946189 22 O 7.624042 4.197798 8.539490 6.598350 9.387495 23 O 6.908283 4.102710 8.270434 6.625843 8.733348 24 H 2.743036 2.694415 2.800894 2.773287 3.295119 25 H 2.131603 3.977018 3.269624 4.085246 2.646212 26 H 4.170987 3.474318 2.147282 2.016242 2.752906 27 H 1.098274 3.748288 4.964200 5.276090 4.498769 28 H 1.099819 5.156866 4.799650 5.890707 3.876013 29 H 4.920382 1.101777 4.540662 2.572015 5.446414 30 H 4.457773 4.778582 1.103063 2.711456 2.126416 31 H 4.987947 2.866746 2.807535 0.977366 4.137377 32 H 3.991520 5.503859 2.164593 4.066003 1.106888 33 H 1.948824 4.803692 5.534431 6.103309 5.109405 34 H 3.874674 2.145333 5.215144 4.226075 5.774853 35 H 6.040052 5.235737 1.909567 2.264393 3.210983 36 H 4.647907 7.081465 3.219224 5.602955 1.916083 37 H 6.489165 2.625273 6.929107 4.899098 7.750746 38 H 6.531846 2.781306 6.324563 4.253095 7.400072 39 H 5.579211 3.260950 4.986785 3.619416 6.051007 40 H 5.878611 3.316232 7.620110 6.141062 8.203510 41 H 6.145889 3.922518 8.333777 6.930419 8.680624 42 H 7.562121 4.506239 9.073335 7.278660 9.668800 43 H 6.276883 4.023678 7.220735 5.866243 8.003735 44 H 7.956041 4.638200 8.728342 6.811817 9.635648 45 H 7.497120 5.000299 9.124742 7.559429 9.502137 11 12 13 14 15 11 O 0.000000 12 O 4.671501 0.000000 13 C 4.006864 2.396880 0.000000 14 O 5.991208 6.799729 5.963490 0.000000 15 O 5.008779 7.671268 6.831496 2.854941 0.000000 16 C 5.898763 1.425334 2.899623 7.800966 8.925957 17 C 5.377320 2.788700 1.529559 7.200465 8.305610 18 O 4.275112 3.668383 1.431413 5.130805 6.167833 19 C 5.870202 2.399349 2.551646 8.252171 9.261349 20 C 6.745044 2.385914 4.307218 9.036495 10.032535 21 O 5.813354 4.121986 2.441242 7.925294 8.878588 22 O 7.254983 3.644877 3.789133 9.359823 10.558503 23 O 7.332342 2.892056 5.100819 8.970448 10.107119 24 H 2.458341 3.849384 2.595150 4.114611 4.304050 25 H 3.334286 4.570980 4.885444 4.299645 3.906912 26 H 4.852883 4.515182 4.448299 2.618193 4.046103 27 H 2.090087 3.834634 4.323918 6.235792 5.582450 28 H 2.092539 5.513278 5.549418 6.072107 4.620376 29 H 5.081599 2.077619 2.178178 5.217863 6.712274 30 H 4.391979 6.105881 4.771090 2.084741 2.562867 31 H 4.865385 4.272452 2.854524 3.410231 5.090895 32 H 4.830534 6.458278 6.225728 2.649900 2.072087 33 H 0.968325 5.102065 4.580851 6.944198 5.791766 34 H 3.220399 2.663463 1.101798 6.399579 6.803851 35 H 6.320591 6.543567 5.644595 0.973843 3.771127 36 H 5.110119 8.094727 7.414555 3.727050 0.970851 37 H 6.578271 2.085990 3.247863 7.585482 9.045536 38 H 6.148749 3.216625 2.142576 7.020838 8.485558 39 H 4.836435 4.300493 1.943020 5.854818 6.859821 40 H 5.444880 2.638171 2.828887 8.672364 9.351080 41 H 6.288173 2.530326 4.456126 9.298894 9.982650 42 H 7.602760 3.314528 4.883370 9.887379 10.978445 43 H 5.381983 4.230610 2.624961 8.258572 8.904952 44 H 7.425782 4.303110 3.915053 9.555792 10.731390 45 H 7.964259 3.721749 5.969881 9.837036 10.878822 16 17 18 19 20 16 C 0.000000 17 C 2.471259 0.000000 18 O 4.164232 2.396675 0.000000 19 C 1.536844 1.523961 3.773227 0.000000 20 C 1.518617 3.850251 5.638105 2.544676 0.000000 21 O 3.772632 1.437036 2.816167 2.458674 4.995263 22 O 2.419968 2.421261 4.808925 1.416625 2.968538 23 O 2.379483 4.844679 6.324041 3.753680 1.419409 24 H 4.973422 4.111807 2.316796 5.035593 6.203959 25 H 5.970093 6.303726 5.090861 6.693192 6.719378 26 H 5.617382 5.686152 4.233542 6.374516 6.674629 27 H 5.205621 5.603220 5.003656 5.681185 5.730868 28 H 6.898392 6.963602 5.870539 7.264315 7.509340 29 H 2.645811 2.800985 2.674722 3.327969 3.979165 30 H 7.148031 6.121771 3.829558 7.280828 8.459763 31 H 4.956593 3.874008 1.918326 5.082313 6.395314 32 H 7.750868 7.670792 5.883857 8.391854 8.704367 33 H 6.266307 5.818608 4.990353 6.155388 6.964546 34 H 3.339830 2.177574 2.084812 2.861984 4.532859 35 H 7.406517 6.743369 4.751994 7.836430 8.692956 36 H 9.410921 8.921325 6.872938 9.786055 10.426444 37 H 1.101522 2.715583 4.256707 2.160694 2.136865 38 H 2.723958 1.096581 2.577687 2.132263 4.145822 39 H 4.563098 2.366678 0.973971 3.857401 6.028010 40 H 2.154974 2.158650 4.142406 1.105918 2.763307 41 H 2.139526 4.187004 5.866930 2.863033 1.101714 42 H 2.133106 4.096402 6.174157 2.660856 1.099511 43 H 4.024987 1.963446 3.157089 2.650991 5.109001 44 H 3.226971 2.429463 4.747876 1.932223 3.908329 45 H 3.222008 5.681457 7.236351 4.468918 1.947942 21 22 23 24 25 21 O 0.000000 22 O 2.892934 0.000000 23 O 6.128050 4.148561 0.000000 24 H 4.738853 6.352953 6.664577 0.000000 25 H 7.300016 8.056124 6.644845 3.047052 0.000000 26 H 6.752042 7.550503 6.487332 3.061245 2.535216 27 H 6.454024 7.079878 6.012475 3.213835 2.357103 28 H 7.646579 8.678005 7.764564 3.693426 2.492901 29 H 4.120292 4.365497 4.160476 3.248547 4.399974 30 H 6.606506 8.465647 8.707179 2.610479 3.936379 31 H 4.580541 6.093128 6.691543 2.413152 4.462984 32 H 8.541925 9.691330 8.557602 3.955422 2.402044 33 H 6.156279 7.508299 7.629342 3.379692 4.052716 34 H 2.727109 4.178150 5.442157 2.516368 4.773640 35 H 7.473048 8.850269 8.630285 4.180013 4.738171 36 H 9.511754 11.123960 10.476947 4.841896 3.993035 37 H 4.052598 2.650323 2.511022 5.282715 6.275228 38 H 2.006843 2.606692 4.936622 4.524087 6.651495 39 H 2.269671 4.704918 6.850077 3.125525 6.015615 40 H 2.737885 2.084320 4.103522 5.087585 6.685154 41 H 5.217677 3.483501 2.095433 6.158243 6.548216 42 H 5.053236 2.526583 2.094027 7.027455 7.772698 43 H 0.973564 3.230572 6.336457 4.723001 7.256638 44 H 2.388854 0.972479 5.109094 6.501790 8.508310 45 H 6.902555 4.738114 0.968643 7.495775 7.287522 26 27 28 29 30 26 H 0.000000 27 H 4.367018 0.000000 28 H 4.826668 1.787854 0.000000 29 H 3.231032 4.644215 5.958938 0.000000 30 H 3.061252 5.227043 4.991966 4.817495 0.000000 31 H 2.803779 5.269011 5.920184 2.536824 2.719902 32 H 2.558842 4.607626 4.073004 5.583466 3.052077 33 H 5.763330 2.365374 2.304436 5.802474 5.323553 34 H 4.895379 3.751496 4.935841 3.060052 4.972964 35 H 2.638770 6.545468 6.615500 4.770256 2.405930 36 H 4.623282 5.587023 4.381802 7.328757 3.448437 37 H 5.479455 5.894530 7.526117 2.394512 7.164143 38 H 5.612532 6.292997 7.631291 2.623667 6.186065 39 H 5.176313 5.765320 6.599858 3.450256 4.460558 40 H 6.770094 5.311056 6.881257 3.992519 7.522147 41 H 6.911242 5.223750 7.001996 4.468721 8.568987 42 H 7.609534 6.733264 8.504349 4.713864 9.274450 43 H 7.042866 6.137227 7.287734 4.577100 6.776217 44 H 7.953335 7.513977 9.016984 4.817151 8.535111 45 H 7.309574 6.532624 8.285570 5.113985 9.584122 31 32 33 34 35 31 H 0.000000 32 H 4.639136 0.000000 33 H 5.764311 5.656983 0.000000 34 H 3.593974 6.311267 3.650833 0.000000 35 H 2.902239 3.441028 7.288063 6.228557 0.000000 36 H 5.905069 2.306494 5.789451 7.281205 4.664430 37 H 4.754036 7.818715 7.056548 3.963235 7.080979 38 H 3.657569 7.799094 6.690392 3.065713 6.436779 39 H 2.670075 6.757438 5.455763 2.453612 5.434893 40 H 5.614317 8.549381 5.568540 2.695665 8.361522 41 H 6.755475 8.700431 6.372346 4.410732 9.057554 42 H 7.064887 9.711891 7.784309 5.141282 9.479366 43 H 5.037807 8.633478 5.592882 2.495651 7.906751 44 H 6.193902 10.037003 7.666821 4.270411 9.027451 45 H 7.638988 9.279789 8.179099 6.219988 9.528674 36 37 38 39 40 36 H 0.000000 37 H 9.603072 0.000000 38 H 9.176164 2.505242 0.000000 39 H 7.580424 4.659061 2.545708 0.000000 40 H 9.794074 3.063724 3.050249 4.208785 0.000000 41 H 10.293084 3.036606 4.721361 6.264535 2.639069 42 H 11.407868 2.538956 4.318132 6.419362 2.930050 43 H 9.465558 4.531481 2.819307 2.663405 2.515845 44 H 11.329601 3.425853 2.624583 4.448565 2.439003 45 H 11.196401 3.428927 5.823772 7.746294 4.683975 41 42 43 44 45 41 H 0.000000 42 H 1.785957 0.000000 43 H 5.124728 5.202653 0.000000 44 H 4.329581 3.471533 2.758370 0.000000 45 H 2.328669 2.359749 7.047105 5.707009 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 1.385683 0.285092 0.020018 2 6 0 2.302334 1.460819 0.403133 3 8 0 0.132772 0.865389 -0.347003 4 6 0 2.034274 -0.499433 -1.121982 5 8 0 3.591582 0.964338 0.748010 6 6 0 1.764222 2.266093 1.577245 7 6 0 -1.013596 0.065316 -0.452106 8 6 0 3.463307 -0.925830 -0.749210 9 8 0 1.290622 -1.640312 -1.549640 10 6 0 4.267537 0.298544 -0.320343 11 8 0 1.428034 1.382588 2.643525 12 8 0 -2.054777 1.023700 -0.449071 13 6 0 -1.252056 -0.901504 0.731718 14 8 0 4.080120 -1.547343 -1.859420 15 8 0 5.508521 -0.109595 0.151360 16 6 0 -3.356955 0.496719 -0.690320 17 6 0 -2.670622 -1.466788 0.644114 18 8 0 -0.335211 -2.000611 0.714401 19 6 0 -3.741841 -0.392075 0.502910 20 6 0 -4.311651 1.660994 -0.888348 21 8 0 -2.932728 -2.354805 1.743113 22 8 0 -5.013613 -0.975493 0.281443 23 8 0 -4.047118 2.237864 -2.157980 24 1 0 1.277545 -0.348176 0.904200 25 1 0 2.376665 2.144431 -0.460852 26 1 0 2.093945 0.152455 -2.003390 27 1 0 0.883917 2.824596 1.231783 28 1 0 2.542143 2.981564 1.881451 29 1 0 -1.011096 -0.502871 -1.396071 30 1 0 3.427079 -1.604545 0.119572 31 1 0 0.892417 -2.053963 -0.758710 32 1 0 4.362632 0.996734 -1.173976 33 1 0 1.168501 1.926507 3.401447 34 1 0 -1.123617 -0.316010 1.656196 35 1 0 3.394338 -2.132688 -2.227446 36 1 0 5.984299 0.687131 0.436692 37 1 0 -3.364573 -0.114833 -1.606451 38 1 0 -2.727490 -2.114752 -0.238722 39 1 0 -0.746029 -2.705502 1.246357 40 1 0 -3.750652 0.237038 1.412412 41 1 0 -4.155567 2.382302 -0.070346 42 1 0 -5.338844 1.274729 -0.820532 43 1 0 -2.889914 -1.829003 2.561360 44 1 0 -5.073183 -1.741314 0.877836 45 1 0 -4.631974 3.002740 -2.263698 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4409779 0.1330613 0.1276536 317 basis functions, 477 primitive gaussians, 317 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2305.1915510521 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) = -1289.50811328 A.U. after 11 cycles Convg = 0.6107D-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 = 141.4285 Anisotropy = 54.0945 XX= 169.3117 YX= -19.0666 ZX= 10.0685 XY= -12.3621 YY= 130.8200 ZY= 6.7126 XZ= 18.1494 YZ= 3.7696 ZZ= 124.1538 Eigenvalues: 113.7907 133.0033 177.4915 2 C Isotropic = 136.3037 Anisotropy = 39.1926 XX= 158.0554 YX= -9.2286 ZX= 8.5479 XY= -8.9008 YY= 129.7202 ZY= 3.9278 XZ= 10.8980 YZ= 3.2101 ZZ= 121.1355 Eigenvalues: 116.1191 130.3599 162.4321 3 O Isotropic = 282.2743 Anisotropy = 56.5212 XX= 280.1507 YX= 2.2616 ZX= -3.1484 XY= -11.2510 YY= 318.6500 ZY= -7.2151 XZ= 12.0455 YZ= -6.8765 ZZ= 248.0223 Eigenvalues: 246.8446 280.0232 319.9551 4 C Isotropic = 134.8922 Anisotropy = 19.5803 XX= 141.0847 YX= -0.0670 ZX= -4.2584 XY= 6.9297 YY= 142.9604 ZY= 7.9766 XZ= -0.0166 YZ= 12.8291 ZZ= 120.6315 Eigenvalues: 116.1110 140.6198 147.9457 5 O Isotropic = 269.5587 Anisotropy = 41.7368 XX= 280.8261 YX= -8.9826 ZX= 7.6514 XY= -13.9535 YY= 246.3521 ZY= 26.2272 XZ= 4.9058 YZ= 30.7146 ZZ= 281.4980 Eigenvalues: 227.2757 284.0172 297.3832 6 C Isotropic = 147.7846 Anisotropy = 40.2210 XX= 136.7861 YX= 3.8745 ZX= -9.6285 XY= 7.8825 YY= 145.2748 ZY= -14.4644 XZ= -14.4831 YZ= -14.5782 ZZ= 161.2928 Eigenvalues: 131.8490 136.9061 174.5986 7 C Isotropic = 113.5536 Anisotropy = 35.0550 XX= 135.2735 YX= -3.3431 ZX= -0.2827 XY= -9.0608 YY= 110.6175 ZY= -4.7451 XZ= 5.0570 YZ= 1.1524 ZZ= 94.7697 Eigenvalues: 94.4946 109.2425 136.9236 8 C Isotropic = 137.6365 Anisotropy = 21.9300 XX= 136.3877 YX= 2.0948 ZX= -3.9192 XY= -3.9261 YY= 137.2988 ZY= 14.5456 XZ= -9.8976 YZ= 9.1059 ZZ= 139.2229 Eigenvalues: 124.8310 135.8219 152.2565 9 O Isotropic = 314.9934 Anisotropy = 67.6844 XX= 290.9417 YX= -3.3960 ZX= -11.4690 XY= 14.0940 YY= 317.1769 ZY= -6.9001 XZ= -37.9197 YZ= -38.8405 ZZ= 336.8616 Eigenvalues: 279.5809 305.2829 360.1163 10 C Isotropic = 114.2566 Anisotropy = 30.3011 XX= 120.7394 YX= -11.2667 ZX= -5.4739 XY= -11.2977 YY= 103.2903 ZY= 11.3157 XZ= -6.0089 YZ= 13.3827 ZZ= 118.7399 Eigenvalues: 94.2620 114.0504 134.4573 11 O Isotropic = 328.7826 Anisotropy = 101.3842 XX= 311.0013 YX= -6.8516 ZX= -20.0966 XY= -18.7482 YY= 315.6007 ZY= 60.3808 XZ= -18.4028 YZ= 34.7588 ZZ= 359.7458 Eigenvalues: 285.2231 304.7527 396.3721 12 O Isotropic = 272.9712 Anisotropy = 43.0117 XX= 288.2275 YX= -0.9671 ZX= 8.7243 XY= 4.8871 YY= 298.5802 ZY= 1.8957 XZ= 11.1491 YZ= 21.4927 ZZ= 232.1058 Eigenvalues: 228.6015 288.6664 301.6457 13 C Isotropic = 137.7500 Anisotropy = 23.0150 XX= 139.6145 YX= -5.6978 ZX= -3.9523 XY= -16.8763 YY= 143.4762 ZY= -3.4517 XZ= -3.1840 YZ= -6.3385 ZZ= 130.1593 Eigenvalues: 124.2072 135.9495 153.0933 14 O Isotropic = 320.5145 Anisotropy = 34.2919 XX= 325.0902 YX= 15.4602 ZX= 24.1508 XY= 23.0425 YY= 301.1910 ZY= -11.1136 XZ= -7.3684 YZ= 12.7765 ZZ= 335.2622 Eigenvalues: 290.2251 327.9426 343.3758 15 O Isotropic = 273.6965 Anisotropy = 52.7617 XX= 264.9940 YX= -5.1970 ZX= -2.7019 XY= 3.2186 YY= 263.8060 ZY= 30.5882 XZ= 32.9513 YZ= 15.3503 ZZ= 292.2895 Eigenvalues: 246.6743 265.5442 308.8710 16 C Isotropic = 134.8419 Anisotropy = 38.2195 XX= 155.1611 YX= 9.3221 ZX= 10.1243 XY= 15.5514 YY= 127.6324 ZY= -4.2648 XZ= 3.3334 YZ= -10.1691 ZZ= 121.7322 Eigenvalues: 112.9653 131.2388 160.3215 17 C Isotropic = 133.4625 Anisotropy = 19.4890 XX= 140.6237 YX= -7.5415 ZX= -0.0929 XY= -2.9959 YY= 127.7238 ZY= -18.9789 XZ= -1.8341 YZ= -10.9878 ZZ= 132.0398 Eigenvalues: 113.9392 139.9931 146.4551 18 O Isotropic = 313.5463 Anisotropy = 45.2868 XX= 306.0403 YX= 23.5482 ZX= -13.6666 XY= -1.0021 YY= 333.5070 ZY= -4.8419 XZ= -29.3657 YZ= -11.1540 ZZ= 301.0916 Eigenvalues: 281.8584 315.0430 343.7375 19 C Isotropic = 141.3831 Anisotropy = 33.9810 XX= 156.3943 YX= 8.8249 ZX= 7.5650 XY= 20.1413 YY= 135.2555 ZY= 0.3421 XZ= 1.0226 YZ= -4.1393 ZZ= 132.4995 Eigenvalues: 125.8371 134.2751 164.0371 20 C Isotropic = 146.4700 Anisotropy = 47.1700 XX= 131.6294 YX= -5.1822 ZX= -2.9450 XY= -4.2012 YY= 143.5389 ZY= -22.3042 XZ= 0.3306 YZ= -20.9657 ZZ= 164.2418 Eigenvalues: 126.0074 135.4860 177.9167 21 O Isotropic = 315.0038 Anisotropy = 118.1687 XX= 265.9716 YX= 8.0205 ZX= 3.8939 XY= 4.1152 YY= 308.2532 ZY= 68.9654 XZ= -5.4747 YZ= 19.6495 ZZ= 370.7867 Eigenvalues: 264.3578 286.8706 393.7830 22 O Isotropic = 316.5858 Anisotropy = 36.1149 XX= 299.1181 YX= -11.5367 ZX= 4.9131 XY= 21.8213 YY= 338.9451 ZY= -3.5494 XZ= 22.4203 YZ= -10.1199 ZZ= 311.6942 Eigenvalues: 289.0664 320.0286 340.6624 23 O Isotropic = 322.1047 Anisotropy = 107.5446 XX= 316.0489 YX= -58.7744 ZX= 32.8518 XY= -45.3876 YY= 357.6152 ZY= -11.7629 XZ= 0.2551 YZ= 11.4053 ZZ= 292.6499 Eigenvalues: 271.6337 300.8792 393.8011 24 H Isotropic = 27.4131 Anisotropy = 5.1012 XX= 29.6281 YX= 2.4270 ZX= 1.0262 XY= 2.2477 YY= 26.1742 ZY= -0.1011 XZ= -0.6291 YZ= 0.0708 ZZ= 26.4371 Eigenvalues: 24.9877 26.4378 30.8139 25 H Isotropic = 28.9211 Anisotropy = 4.2928 XX= 28.4543 YX= -0.5864 ZX= 0.6440 XY= 0.5419 YY= 30.5786 ZY= -3.4027 XZ= -0.7699 YZ= -1.0157 ZZ= 27.7303 Eigenvalues: 26.5238 28.4565 31.7829 26 H Isotropic = 28.6437 Anisotropy = 3.9747 XX= 28.1431 YX= 2.1405 ZX= -0.5916 XY= 1.2949 YY= 29.1648 ZY= -2.1562 XZ= -0.4652 YZ= -0.7762 ZZ= 28.6233 Eigenvalues: 26.7066 27.9311 31.2935 27 H Isotropic = 27.8370 Anisotropy = 6.5598 XX= 27.1547 YX= -3.0154 ZX= 0.4803 XY= -3.0122 YY= 30.2777 ZY= 0.0184 XZ= 2.2133 YZ= -0.1838 ZZ= 26.0786 Eigenvalues: 24.5027 26.7982 32.2102 28 H Isotropic = 28.2427 Anisotropy = 9.3481 XX= 26.7108 YX= 4.1888 ZX= -0.2148 XY= 5.0484 YY= 31.5102 ZY= 2.3815 XZ= -1.4397 YZ= 1.2189 ZZ= 26.5073 Eigenvalues: 23.0908 27.1626 34.4748 29 H Isotropic = 26.7164 Anisotropy = 5.6504 XX= 30.1063 YX= -1.3335 ZX= -0.4729 XY= -0.4524 YY= 22.9962 ZY= 2.3032 XZ= -0.7783 YZ= 1.9124 ZZ= 27.0467 Eigenvalues: 22.0563 27.6095 30.4833 30 H Isotropic = 28.9821 Anisotropy = 2.2000 XX= 28.4820 YX= -1.7381 ZX= -1.7747 XY= -1.5212 YY= 28.6182 ZY= -0.6588 XZ= -0.2874 YZ= -1.3952 ZZ= 29.8462 Eigenvalues: 26.3188 30.1788 30.4488 31 H Isotropic = 29.7729 Anisotropy = 23.2352 XX= 29.1161 YX= 5.5280 ZX= -10.2919 XY= 5.7583 YY= 27.2217 ZY= -4.6668 XZ= -11.9421 YZ= -4.8104 ZZ= 32.9809 Eigenvalues: 19.4696 24.5861 45.2630 32 H Isotropic = 27.6169 Anisotropy = 5.1618 XX= 28.9051 YX= 0.9167 ZX= -1.8962 XY= 0.9847 YY= 26.5663 ZY= -2.1911 XZ= -1.4936 YZ= -2.4916 ZZ= 27.3793 Eigenvalues: 24.5595 27.2331 31.0581 33 H Isotropic = 33.0870 Anisotropy = 21.8394 XX= 25.5874 YX= -1.6522 ZX= -5.8338 XY= -1.1909 YY= 31.2638 ZY= 6.9979 XZ= -5.4372 YZ= 8.0059 ZZ= 42.4098 Eigenvalues: 23.7304 27.8839 47.6466 34 H Isotropic = 28.8598 Anisotropy = 3.2657 XX= 30.4037 YX= -0.2198 ZX= 0.0462 XY= 1.2469 YY= 27.9462 ZY= 2.3729 XZ= 0.7983 YZ= 2.1403 ZZ= 28.2295 Eigenvalues: 25.8252 29.7172 31.0369 35 H Isotropic = 30.7173 Anisotropy = 17.3153 XX= 33.9542 YX= 5.9623 ZX= 1.0516 XY= 4.2414 YY= 31.3846 ZY= 10.3355 XZ= 2.1065 YZ= 9.3842 ZZ= 26.8129 Eigenvalues: 18.7099 31.1811 42.2608 36 H Isotropic = 31.0605 Anisotropy = 18.4234 XX= 36.7128 YX= 6.0199 ZX= 4.5542 XY= 7.4258 YY= 31.8855 ZY= 3.3717 XZ= 4.1239 YZ= 5.0182 ZZ= 24.5831 Eigenvalues: 22.5164 27.3223 43.3427 37 H Isotropic = 28.4500 Anisotropy = 5.0852 XX= 28.5034 YX= 0.9433 ZX= 3.2369 XY= -0.7640 YY= 27.2950 ZY= 0.6512 XZ= 2.2360 YZ= 0.0997 ZZ= 29.5515 Eigenvalues: 26.2139 27.2958 31.8401 38 H Isotropic = 28.8464 Anisotropy = 2.8335 XX= 27.7001 YX= 1.0235 ZX= -0.5114 XY= 0.5574 YY= 28.1636 ZY= -0.1553 XZ= -0.0576 YZ= 0.8651 ZZ= 30.6754 Eigenvalues: 27.0544 28.7493 30.7354 39 H Isotropic = 30.0981 Anisotropy = 20.1792 XX= 29.7007 YX= 1.9978 ZX= -5.8832 XY= 2.5902 YY= 35.1374 ZY= -10.6951 XZ= -4.1383 YZ= -10.5187 ZZ= 25.4561 Eigenvalues: 17.8315 28.9118 43.5509 40 H Isotropic = 29.3971 Anisotropy = 3.0415 XX= 30.0335 YX= 1.4515 ZX= -0.4825 XY= -0.9593 YY= 28.8277 ZY= 2.1751 XZ= -0.3993 YZ= 2.4495 ZZ= 29.3301 Eigenvalues: 26.6847 30.0817 31.4247 41 H Isotropic = 28.1853 Anisotropy = 4.9984 XX= 25.2699 YX= -2.4195 ZX= -0.9199 XY= -2.5711 YY= 29.2033 ZY= 0.4404 XZ= 0.3176 YZ= 2.0552 ZZ= 30.0826 Eigenvalues: 24.0465 28.9918 31.5176 42 H Isotropic = 27.8573 Anisotropy = 6.4014 XX= 32.0201 YX= -0.7534 ZX= 0.1466 XY= 0.7549 YY= 26.6284 ZY= -3.9481 XZ= -1.3589 YZ= -5.0561 ZZ= 24.9234 Eigenvalues: 21.1737 30.2733 32.1249 43 H Isotropic = 33.2751 Anisotropy = 17.3642 XX= 26.2121 YX= 0.9420 ZX= -1.0539 XY= 0.9098 YY= 29.7660 ZY= 4.1581 XZ= -1.2378 YZ= 3.4498 ZZ= 43.8472 Eigenvalues: 25.7207 29.2534 44.8512 44 H Isotropic = 31.1080 Anisotropy = 18.2008 XX= 31.5441 YX= 4.6733 ZX= -0.1566 XY= 4.1293 YY= 34.2282 ZY= -10.5948 XZ= -1.8719 YZ= -10.0705 ZZ= 27.5516 Eigenvalues: 19.7469 30.3352 43.2419 45 H Isotropic = 32.9393 Anisotropy = 21.9789 XX= 30.7983 YX= -10.1830 ZX= 1.6292 XY= -10.4894 YY= 38.5990 ZY= -5.6686 XZ= 1.6300 YZ= -6.0943 ZZ= 29.4207 Eigenvalues: 22.8638 28.3623 47.5919 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 -- -19.15734 -19.14743 -19.13475 -19.13065 -19.12379 Alpha occ. eigenvalues -- -19.11808 -19.10511 -19.10417 -19.10097 -19.10067 Alpha occ. eigenvalues -- -19.08479 -10.28933 -10.26549 -10.25425 -10.24954 Alpha occ. eigenvalues -- -10.24550 -10.23990 -10.22985 -10.22445 -10.22342 Alpha occ. eigenvalues -- -10.21921 -10.21600 -10.20852 -1.12150 -1.10118 Alpha occ. eigenvalues -- -1.09839 -1.07764 -1.06152 -1.05842 -1.04798 Alpha occ. eigenvalues -- -1.04404 -1.03922 -1.02802 -1.01790 -0.83059 Alpha occ. eigenvalues -- -0.82617 -0.79298 -0.78600 -0.72220 -0.70887 Alpha occ. eigenvalues -- -0.67803 -0.66526 -0.63394 -0.61975 -0.61328 Alpha occ. eigenvalues -- -0.59815 -0.56794 -0.56330 -0.54742 -0.54503 Alpha occ. eigenvalues -- -0.53556 -0.53173 -0.52604 -0.52230 -0.51644 Alpha occ. eigenvalues -- -0.50220 -0.49131 -0.48299 -0.47969 -0.46948 Alpha occ. eigenvalues -- -0.45384 -0.44525 -0.43812 -0.43706 -0.43159 Alpha occ. eigenvalues -- -0.42335 -0.41603 -0.40477 -0.39749 -0.39537 Alpha occ. eigenvalues -- -0.37132 -0.35916 -0.35440 -0.34549 -0.34067 Alpha occ. eigenvalues -- -0.33783 -0.33215 -0.33134 -0.31965 -0.31492 Alpha occ. eigenvalues -- -0.30968 -0.30618 -0.28462 -0.28274 -0.27901 Alpha occ. eigenvalues -- -0.27608 -0.26534 -0.26410 -0.25905 -0.25129 Alpha occ. eigenvalues -- -0.23445 Alpha virt. eigenvalues -- 0.05958 0.08952 0.10182 0.10777 0.11769 Alpha virt. eigenvalues -- 0.11945 0.12282 0.12553 0.13383 0.15142 Alpha virt. eigenvalues -- 0.15475 0.16496 0.17426 0.17581 0.18136 Alpha virt. eigenvalues -- 0.18386 0.18921 0.19127 0.19526 0.19985 Alpha virt. eigenvalues -- 0.20864 0.21436 0.21605 0.21843 0.22154 Alpha virt. eigenvalues -- 0.22757 0.23508 0.24146 0.24182 0.24791 Alpha virt. eigenvalues -- 0.25132 0.26365 0.27499 0.27972 0.28455 Alpha virt. eigenvalues -- 0.29560 0.30146 0.31523 0.32245 0.32314 Alpha virt. eigenvalues -- 0.32833 0.33922 0.34532 0.36278 0.39980 Alpha virt. eigenvalues -- 0.41724 0.66214 0.68404 0.69132 0.69552 Alpha virt. eigenvalues -- 0.70717 0.72624 0.73804 0.74164 0.75148 Alpha virt. eigenvalues -- 0.76080 0.76679 0.77199 0.77799 0.78079 Alpha virt. eigenvalues -- 0.78701 0.78861 0.79677 0.80009 0.81497 Alpha virt. eigenvalues -- 0.82497 0.83482 0.84131 0.86229 0.86971 Alpha virt. eigenvalues -- 0.87760 0.87821 0.89775 0.90450 0.92404 Alpha virt. eigenvalues -- 0.93800 0.94207 0.96395 0.97032 0.98295 Alpha virt. eigenvalues -- 1.00286 1.01031 1.02492 1.03029 1.03698 Alpha virt. eigenvalues -- 1.04292 1.05089 1.05653 1.05977 1.07229 Alpha virt. eigenvalues -- 1.08282 1.09634 1.09998 1.10939 1.12206 Alpha virt. eigenvalues -- 1.12697 1.14544 1.15913 1.16605 1.17799 Alpha virt. eigenvalues -- 1.26754 1.29882 1.35294 1.35930 1.43739 Alpha virt. eigenvalues -- 1.45897 1.50877 1.52485 1.54251 1.55384 Alpha virt. eigenvalues -- 1.57250 1.58103 1.60043 1.60404 1.61710 Alpha virt. eigenvalues -- 1.61987 1.63272 1.63629 1.64346 1.65246 Alpha virt. eigenvalues -- 1.65599 1.66540 1.67485 1.68200 1.69112 Alpha virt. eigenvalues -- 1.69729 1.70278 1.70640 1.73038 1.74981 Alpha virt. eigenvalues -- 1.76727 1.77523 1.78914 1.80580 1.81946 Alpha virt. eigenvalues -- 1.83039 1.85048 1.86410 1.88258 1.91617 Alpha virt. eigenvalues -- 1.94543 1.98563 1.99078 2.02301 2.02778 Alpha virt. eigenvalues -- 2.04077 2.05528 2.07845 2.09228 2.10032 Alpha virt. eigenvalues -- 2.10645 2.11011 2.11971 2.12994 2.14119 Alpha virt. eigenvalues -- 2.14719 2.15316 2.16022 2.17408 2.18153 Alpha virt. eigenvalues -- 2.18821 2.19695 2.20889 2.22188 2.24034 Alpha virt. eigenvalues -- 2.24972 2.26465 2.27536 2.27995 2.28742 Alpha virt. eigenvalues -- 2.29146 2.32257 2.33858 2.35875 2.37299 Alpha virt. eigenvalues -- 2.38152 2.38993 2.42086 2.42736 2.44973 Alpha virt. eigenvalues -- 2.45512 2.47256 2.48840 2.50518 2.52512 Alpha virt. eigenvalues -- 2.54184 2.55865 2.57632 2.58710 2.59938 Alpha virt. eigenvalues -- 2.61165 2.61534 2.63526 2.63949 2.64599 Alpha virt. eigenvalues -- 2.65683 2.65802 2.67811 2.68378 2.68483 Alpha virt. eigenvalues -- 2.70316 2.70951 2.76966 2.77857 2.79489 Alpha virt. eigenvalues -- 2.80221 2.80986 2.81142 2.82629 2.84723 Alpha virt. eigenvalues -- 2.86694 2.88581 2.88894 2.95896 3.00959 Alpha virt. eigenvalues -- 3.19167 3.24942 3.29316 3.31146 3.33812 Alpha virt. eigenvalues -- 3.37123 3.39157 3.41821 3.45394 3.58963 Alpha virt. eigenvalues -- 3.64283 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.042384 2 C 0.040186 3 O -0.552534 4 C 0.038701 5 O -0.532959 6 C -0.005811 7 C 0.420128 8 C 0.055241 9 O -0.501407 10 C 0.369586 11 O -0.482347 12 O -0.521409 13 C 0.011775 14 O -0.482118 15 O -0.478397 16 C 0.032861 17 C -0.009436 18 O -0.484731 19 C 0.067683 20 C 0.003349 21 O -0.473541 22 O -0.479910 23 O -0.478299 24 H 0.205330 25 H 0.160966 26 H 0.183179 27 H 0.153911 28 H 0.143509 29 H 0.163449 30 H 0.161365 31 H 0.260118 32 H 0.128099 33 H 0.256000 34 H 0.177482 35 H 0.259908 36 H 0.260940 37 H 0.185072 38 H 0.209396 39 H 0.279272 40 H 0.141380 41 H 0.138931 42 H 0.151668 43 H 0.261225 44 H 0.263823 45 H 0.255983 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.247713 2 C 0.201152 3 O -0.552534 4 C 0.221880 5 O -0.532959 6 C 0.291608 7 C 0.583577 8 C 0.216606 9 O -0.241290 10 C 0.497685 11 O -0.226347 12 O -0.521409 13 C 0.189257 14 O -0.222209 15 O -0.217457 16 C 0.217933 17 C 0.199960 18 O -0.205459 19 C 0.209063 20 C 0.293949 21 O -0.212315 22 O -0.216087 23 O -0.222315 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): = 8880.3859 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1136 Y= 1.9241 Z= 4.8354 Tot= 7.2960 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C12H22O11\MILO\26-Sep-2006\0\\# T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\D_cellobiose_3485\\0 ,1\C,0,1.357857347,0.2309529605,-0.3235420952\C,0,2.7083645422,-0.4880 084428,-0.1544685762\O,0,0.5287447004,-0.2313398418,0.7442095709\C,0,1 .590718828,1.7423974917,-0.2832220068\O,0,3.6091943938,-0.0494377048,- 1.1662765123\C,0,2.5821639726,-2.0022352837,-0.2425692258\C,0,-0.85582 25851,-0.0143344066,0.7095104376\C,0,2.6472297365,2.1601440369,-1.3186 835257\O,0,0.4104300503,2.5251771327,-0.4612386188\C,0,3.9200047557,1. 3440244696,-1.1094065723\O,0,1.8491769249,-2.3493750665,-1.4142255623\ O,0,-1.3295386868,-0.9141450453,1.6936357188\C,0,-1.5438550027,-0.3675 479083,-0.6302260489\O,0,2.9273238112,3.539523131,-1.1839112773\O,0,4. 8165565713,1.6211864886,-2.1333687885\C,0,-2.7214883665,-0.8103696975, 1.9822256126\C,0,-3.0599897623,-0.3884586521,-0.4291082189\O,0,-1.2454 094285,0.5907171121,-1.6508142973\C,0,-3.5028145847,-1.2622074009,0.73 83357898\C,0,-3.0182414454,-1.6616315566,3.2043089641\O,0,-3.730296766 1,-0.7344725707,-1.6522339308\O,0,-4.8946389411,-1.1294426975,0.966424 2562\O,0,-2.4871462586,-1.0004348895,4.3425005201\H,0,0.9472804311,-0. 0657191777,-1.292001252\H,0,3.11208283,-0.246996738,0.8446538859\H,0,1 .96706116,2.0110551148,0.7125630052\H,0,2.0718941098,-2.3544339897,0.6 639553994\H,0,3.5970565948,-2.4253595334,-0.2662435303\H,0,-1.09775292 81,1.0248322893,0.984310358\H,0,2.2793827847,1.924155081,-2.3314748791 \H,0,-0.152140826,2.0757080103,-1.1220980653\H,0,4.3486541377,1.574851 8566,-0.1153340617\H,0,1.8566175999,-3.3149418655,-1.486875703\H,0,-1. 1776345641,-1.3633406332,-0.927276755\H,0,2.0560167305,3.9582324237,-1 .0661141183\H,0,5.6025910209,1.0711473354,-1.9845148955\H,0,-2.9932094 509,0.2316742594,2.2138764188\H,0,-3.3929821065,0.6363936808,-0.225922 9251\H,0,-1.9492516025,0.5046255413,-2.3185068431\H,0,-3.2372832276,-2 .3150309719,0.5283132943\H,0,-2.5618689746,-2.6534886972,3.0569383425\ H,0,-4.1082322294,-1.7871405143,3.275670918\H,0,-3.4652852701,-1.64188 08793,-1.8850575471\H,0,-5.3177296962,-1.1195763234,0.0908603246\H,0,- 2.6452021028,-1.5647683173,5.1137427933\\Version=IA64L-G03RevC.02\Stat e=1-A\HF=-1289.5081133\RMSD=6.107e-09\Dipole=-1.4680152,-2.4650892,-0. 0890072\PG=C01 [X(C12H22O11)]\\@ THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 0 hours 2 minutes 18.5 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Tue Sep 26 15:28:49 2006.